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 2owr_1_F DATA FIRST_RESID 1 DATA SEQUENCE MNSVTVSHAP YTITYHNDWE PVMSQLVEFY NEVASWLLRD ETSPIPDKFF DATA SEQUENCE IQLKQPLRNK RVCVCGIDPY PKDGTGVPFE SPNFTKKSIK EIASSISRLT DATA SEQUENCE GVIDYKGYNL NIIDGVIPWN YYLSCKLGET KSHAIYWDKI SKLLLQHITK DATA SEQUENCE HVSVLYCLGK TDFXXIRAKL ESPVTTIVGY HPAARXXQFE KDRSFEIINV DATA SEQUENCE LLELDNKAPI NWAQGFIY 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 0.000 176.092 176.300 -0.347 0.000 1.140 1 M CA 0.000 55.156 55.300 -0.240 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.179 0.000 1.302 2 N N 1.014 119.580 118.700 -0.224 0.000 2.258 2 N HA 0.641 5.388 4.740 0.012 0.000 0.299 2 N C -0.751 174.595 175.510 -0.274 0.000 1.047 2 N CA 0.129 53.034 53.050 -0.242 0.000 0.814 2 N CB 2.675 41.090 38.487 -0.119 0.000 1.413 2 N HN 0.160 nan 8.380 nan 0.000 0.478 3 S N -0.428 114.985 115.700 -0.477 0.000 2.720 3 S HA 0.735 5.212 4.470 0.012 0.000 0.287 3 S C -0.647 173.650 174.600 -0.506 0.000 1.168 3 S CA -0.679 57.268 58.200 -0.422 0.000 0.832 3 S CB 1.340 64.333 63.200 -0.346 0.000 1.166 3 S HN 0.270 nan 8.310 nan 0.000 0.493 4 V N -1.938 117.863 119.914 -0.188 0.000 2.914 4 V HA 0.942 5.069 4.120 0.012 0.000 0.314 4 V C -0.305 175.889 176.094 0.166 0.000 1.084 4 V CA -0.427 61.877 62.300 0.007 0.000 0.963 4 V CB 1.253 33.080 31.823 0.006 0.000 1.025 4 V HN 1.091 nan 8.190 nan 0.000 0.432 5 T N 1.209 115.872 114.554 0.182 0.000 2.903 5 T HA 0.683 5.040 4.350 0.012 0.000 0.299 5 T C -1.236 173.502 174.700 0.063 0.000 1.093 5 T CA -0.307 61.865 62.100 0.120 0.000 1.002 5 T CB 1.861 70.781 68.868 0.086 0.000 1.127 5 T HN 0.774 nan 8.240 nan 0.000 0.488 6 V N 3.894 123.843 119.914 0.057 0.000 2.472 6 V HA 0.726 4.853 4.120 0.012 0.000 0.290 6 V C 0.527 176.674 176.094 0.089 0.000 1.037 6 V CA -0.044 62.303 62.300 0.078 0.000 0.908 6 V CB 1.343 33.210 31.823 0.072 0.000 0.985 6 V HN 1.120 nan 8.190 nan 0.000 0.454 7 S N 3.090 118.874 115.700 0.141 0.000 4.297 7 S HA 0.348 4.825 4.470 0.012 0.000 0.226 7 S C 0.458 175.202 174.600 0.240 0.000 1.134 7 S CA -0.094 58.224 58.200 0.196 0.000 1.591 7 S CB 0.998 64.327 63.200 0.215 0.000 1.393 7 S HN 0.704 nan 8.310 nan 0.000 0.727 8 H N 0.579 119.746 119.070 0.161 0.000 3.078 8 H HA 0.680 5.243 4.556 0.011 0.000 0.263 8 H C -0.232 174.878 175.328 -0.363 0.000 1.177 8 H CA 0.640 56.676 56.048 -0.020 0.000 1.128 8 H CB 0.950 30.674 29.762 -0.064 0.000 1.623 8 H HN 1.145 nan 8.280 nan 0.000 0.592 9 A N 0.933 123.508 122.820 -0.409 0.000 2.722 9 A HA -0.047 4.280 4.320 0.012 0.000 0.613 9 A C -2.576 175.041 177.584 0.054 0.000 0.444 9 A CA -0.182 51.401 52.037 -0.756 0.000 0.406 9 A CB -1.035 17.471 19.000 -0.824 0.000 3.506 9 A HN 0.260 nan 8.150 nan 0.000 0.516 10 P HA 0.374 nan 4.420 nan 0.000 0.268 10 P C 0.572 177.974 177.300 0.170 0.000 1.329 10 P CA 0.687 63.818 63.100 0.051 0.000 0.899 10 P CB -0.275 31.486 31.700 0.101 0.000 1.378 11 Y N -2.835 117.557 120.300 0.155 0.000 2.991 11 Y HA -0.213 4.343 4.550 0.011 0.000 0.461 11 Y C 0.407 176.345 175.900 0.064 0.000 1.346 11 Y CA 1.553 59.711 58.100 0.096 0.000 2.307 11 Y CB -2.311 36.181 38.460 0.053 0.000 0.924 11 Y HN -0.029 nan 8.280 nan 0.000 0.486 12 T N 1.994 116.671 114.554 0.205 0.000 2.881 12 T HA 0.756 5.113 4.350 0.012 0.000 0.290 12 T C -0.417 174.329 174.700 0.077 0.000 1.000 12 T CA -0.431 61.739 62.100 0.117 0.000 0.978 12 T CB 1.578 70.505 68.868 0.098 0.000 0.997 12 T HN 0.101 nan 8.240 nan 0.000 0.443 13 I N 3.060 123.648 120.570 0.029 0.000 2.382 13 I HA 0.322 4.499 4.170 0.012 0.000 0.286 13 I C 0.263 176.439 176.117 0.098 0.000 1.002 13 I CA -0.722 60.575 61.300 -0.005 0.000 1.135 13 I CB 1.643 39.488 38.000 -0.258 0.000 1.288 13 I HN 0.494 nan 8.210 nan 0.000 0.448 14 T N 5.658 120.266 114.554 0.091 0.000 2.882 14 T HA 0.541 4.898 4.350 0.012 0.000 0.287 14 T C -0.748 174.030 174.700 0.130 0.000 0.992 14 T CA -0.307 61.830 62.100 0.061 0.000 1.076 14 T CB 0.722 69.599 68.868 0.016 0.000 0.961 14 T HN 0.508 nan 8.240 nan 0.000 0.490 15 Y N -0.512 119.801 120.300 0.022 0.000 2.544 15 Y HA 0.602 5.159 4.550 0.012 0.000 0.342 15 Y C -0.542 175.467 175.900 0.181 0.000 1.062 15 Y CA -1.607 56.532 58.100 0.066 0.000 1.023 15 Y CB 0.645 39.115 38.460 0.017 0.000 1.308 15 Y HN 0.714 nan 8.280 nan 0.000 0.457 16 H N 2.011 121.297 119.070 0.360 0.000 2.732 16 H HA 0.154 4.717 4.556 0.011 0.000 0.351 16 H C 1.090 176.663 175.328 0.409 0.000 1.090 16 H CA 0.822 57.055 56.048 0.309 0.000 1.431 16 H CB 1.046 31.019 29.762 0.353 0.000 1.447 16 H HN 0.889 nan 8.280 nan 0.000 0.582 17 N N 2.204 120.876 118.700 -0.046 0.000 2.133 17 N HA -0.224 4.523 4.740 0.012 0.000 0.193 17 N C 0.764 176.460 175.510 0.310 0.000 1.012 17 N CA 1.940 55.067 53.050 0.129 0.000 0.871 17 N CB -0.081 38.370 38.487 -0.059 0.000 1.011 17 N HN 0.669 nan 8.380 nan 0.000 0.435 18 D N -1.247 119.394 120.400 0.401 0.000 2.265 18 D HA -0.154 4.493 4.640 0.012 0.000 0.208 18 D C 1.104 177.463 176.300 0.098 0.000 0.977 18 D CA 0.767 54.848 54.000 0.135 0.000 0.871 18 D CB -0.378 40.327 40.800 -0.158 0.000 0.925 18 D HN 0.563 nan 8.370 nan 0.000 0.485 19 W N 0.844 122.317 121.300 0.288 0.000 2.863 19 W HA 0.069 4.735 4.660 0.010 0.000 0.258 19 W C 2.192 178.640 176.519 -0.118 0.000 1.298 19 W CA -0.294 57.105 57.345 0.091 0.000 1.451 19 W CB -0.017 29.505 29.460 0.103 0.000 1.107 19 W HN -0.096 nan 8.180 nan 0.000 0.641 20 E N 1.664 122.008 120.200 0.240 0.000 2.113 20 E HA -0.252 4.104 4.350 0.012 0.000 0.210 20 E C -0.596 175.984 176.600 -0.033 0.000 1.040 20 E CA 2.110 58.575 56.400 0.109 0.000 0.847 20 E CB -1.415 28.417 29.700 0.219 0.000 0.755 20 E HN 0.037 nan 8.360 nan 0.000 0.459 21 P HA -0.093 nan 4.420 nan 0.000 0.226 21 P C 0.930 178.155 177.300 -0.124 0.000 1.146 21 P CA 0.744 63.819 63.100 -0.042 0.000 0.773 21 P CB 0.190 31.921 31.700 0.051 0.000 0.772 22 V N -2.013 117.770 119.914 -0.219 0.000 3.645 22 V HA 0.065 4.192 4.120 0.012 0.000 0.275 22 V C 1.679 177.679 176.094 -0.156 0.000 1.356 22 V CA 0.516 62.708 62.300 -0.181 0.000 1.051 22 V CB -0.412 31.264 31.823 -0.245 0.000 0.828 22 V HN -0.021 nan 8.190 nan 0.000 0.441 23 M N -0.392 119.069 119.600 -0.232 0.000 2.254 23 M HA -0.034 4.453 4.480 0.012 0.000 0.265 23 M C 2.395 178.562 176.300 -0.220 0.000 1.066 23 M CA 1.660 56.768 55.300 -0.319 0.000 1.123 23 M CB -1.393 30.838 32.600 -0.614 0.000 1.388 23 M HN 0.436 nan 8.290 nan 0.000 0.425 24 S N 0.414 116.014 115.700 -0.166 0.000 2.356 24 S HA -0.198 4.279 4.470 0.012 0.000 0.223 24 S C 1.917 176.407 174.600 -0.183 0.000 1.032 24 S CA 1.465 59.584 58.200 -0.136 0.000 1.005 24 S CB -0.027 63.113 63.200 -0.101 0.000 0.867 24 S HN 0.565 nan 8.310 nan 0.000 0.449 25 Q N -0.137 119.526 119.800 -0.229 0.000 2.079 25 Q HA -0.038 4.309 4.340 0.012 0.000 0.200 25 Q C 2.230 177.970 176.000 -0.433 0.000 0.974 25 Q CA 1.403 56.948 55.803 -0.430 0.000 0.840 25 Q CB -0.322 28.184 28.738 -0.387 0.000 0.898 25 Q HN 0.521 nan 8.270 nan 0.000 0.430 26 L N 0.181 121.309 121.223 -0.159 0.000 2.042 26 L HA -0.152 4.195 4.340 0.012 0.000 0.210 26 L C 2.038 178.915 176.870 0.011 0.000 1.076 26 L CA 1.482 56.325 54.840 0.005 0.000 0.749 26 L CB -0.562 41.465 42.059 -0.054 0.000 0.893 26 L HN -0.012 nan 8.230 nan 0.000 0.432 27 V N -0.101 119.767 119.914 -0.076 0.000 2.295 27 V HA -0.294 3.833 4.120 0.012 0.000 0.246 27 V C 2.570 178.688 176.094 0.039 0.000 1.049 27 V CA 2.116 64.408 62.300 -0.013 0.000 1.024 27 V CB -0.569 31.228 31.823 -0.044 0.000 0.648 27 V HN 0.519 nan 8.190 nan 0.000 0.447 28 E N -0.545 119.618 120.200 -0.063 0.000 2.031 28 E HA -0.200 4.157 4.350 0.012 0.000 0.193 28 E C 2.190 178.837 176.600 0.079 0.000 0.994 28 E CA 1.510 57.875 56.400 -0.058 0.000 0.800 28 E CB -0.217 29.359 29.700 -0.207 0.000 0.752 28 E HN 0.530 nan 8.360 nan 0.000 0.447 29 F N -0.121 119.869 119.950 0.066 0.000 2.134 29 F HA -0.190 4.344 4.527 0.011 0.000 0.299 29 F C 2.309 178.145 175.800 0.059 0.000 1.097 29 F CA 0.847 58.888 58.000 0.068 0.000 1.264 29 F CB -1.126 37.937 39.000 0.105 0.000 1.001 29 F HN 0.108 nan 8.300 nan 0.000 0.479 30 Y N 1.232 121.634 120.300 0.171 0.000 2.163 30 Y HA -0.206 4.351 4.550 0.012 0.000 0.288 30 Y C 2.339 178.215 175.900 -0.039 0.000 1.136 30 Y CA 1.618 59.752 58.100 0.058 0.000 1.147 30 Y CB -0.726 37.801 38.460 0.113 0.000 0.987 30 Y HN -0.075 nan 8.280 nan 0.000 0.509 31 N N 0.748 119.470 118.700 0.037 0.000 2.192 31 N HA -0.220 4.527 4.740 0.012 0.000 0.188 31 N C 1.588 176.949 175.510 -0.250 0.000 1.013 31 N CA 1.835 54.842 53.050 -0.073 0.000 0.863 31 N CB -0.445 38.099 38.487 0.096 0.000 0.990 31 N HN 0.780 nan 8.380 nan 0.000 0.430 32 E N -0.643 119.483 120.200 -0.123 0.000 2.435 32 E HA 0.020 4.377 4.350 0.012 0.000 0.195 32 E C 1.156 177.668 176.600 -0.148 0.000 1.029 32 E CA 0.459 56.800 56.400 -0.098 0.000 0.865 32 E CB 0.184 29.906 29.700 0.037 0.000 0.833 32 E HN 0.036 nan 8.360 nan 0.000 0.510 33 V N -0.066 119.687 119.914 -0.268 0.000 3.451 33 V HA 0.304 4.431 4.120 0.012 0.000 0.288 33 V C 1.758 177.542 176.094 -0.516 0.000 1.502 33 V CA 0.696 62.867 62.300 -0.214 0.000 1.026 33 V CB 0.826 32.565 31.823 -0.139 0.000 0.840 33 V HN 0.372 nan 8.190 nan 0.000 0.437 34 A N -0.380 121.943 122.820 -0.828 0.000 2.070 34 A HA -0.179 4.148 4.320 0.012 0.000 0.220 34 A C 2.343 179.540 177.584 -0.645 0.000 1.159 34 A CA 2.052 53.531 52.037 -0.930 0.000 0.656 34 A CB -0.522 17.807 19.000 -1.117 0.000 0.800 34 A HN 0.541 nan 8.150 nan 0.000 0.453 35 S N -1.042 114.224 115.700 -0.724 0.000 2.365 35 S HA -0.229 4.248 4.470 0.012 0.000 0.225 35 S C 1.693 175.880 174.600 -0.688 0.000 1.039 35 S CA 1.810 59.593 58.200 -0.694 0.000 1.033 35 S CB -0.455 62.200 63.200 -0.908 0.000 0.887 35 S HN 0.765 nan 8.310 nan 0.000 0.447 36 W N 0.666 121.608 121.300 -0.597 0.000 2.409 36 W HA 0.139 4.805 4.660 0.011 0.000 0.299 36 W C 2.026 178.081 176.519 -0.774 0.000 1.203 36 W CA -0.352 56.505 57.345 -0.813 0.000 1.298 36 W CB -0.688 27.815 29.460 -1.595 0.000 1.127 36 W HN 0.241 nan 8.180 nan 0.000 0.528 37 L N -0.228 120.636 121.223 -0.599 0.000 2.079 37 L HA -0.173 4.174 4.340 0.012 0.000 0.210 37 L C 1.967 178.750 176.870 -0.145 0.000 1.081 37 L CA 1.651 56.151 54.840 -0.567 0.000 0.752 37 L CB -1.404 40.322 42.059 -0.555 0.000 0.896 37 L HN 0.043 nan 8.230 nan 0.000 0.433 38 L N -0.982 120.170 121.223 -0.118 0.000 2.567 38 L HA 0.068 4.415 4.340 0.012 0.000 0.225 38 L C 2.381 179.242 176.870 -0.014 0.000 1.119 38 L CA 0.604 55.442 54.840 -0.003 0.000 0.871 38 L CB -0.690 41.355 42.059 -0.024 0.000 1.036 38 L HN 0.342 nan 8.230 nan 0.000 0.459 39 R N -0.852 119.618 120.500 -0.051 0.000 2.189 39 R HA 0.015 4.362 4.340 0.012 0.000 0.218 39 R C -0.404 175.922 176.300 0.044 0.000 1.074 39 R CA 0.736 56.823 56.100 -0.021 0.000 0.991 39 R CB -0.269 30.005 30.300 -0.044 0.000 0.883 39 R HN 0.192 nan 8.270 nan 0.000 0.457 40 D N 1.277 121.737 120.400 0.100 0.000 2.299 40 D HA 0.166 4.813 4.640 0.012 0.000 0.243 40 D C -0.721 175.662 176.300 0.137 0.000 0.982 40 D CA -0.647 53.431 54.000 0.130 0.000 0.924 40 D CB 1.305 42.220 40.800 0.192 0.000 1.238 40 D HN 0.093 nan 8.370 nan 0.000 0.484 41 E N 0.448 120.711 120.200 0.105 0.000 2.414 41 E HA 0.190 4.547 4.350 0.012 0.000 0.263 41 E C 0.017 176.703 176.600 0.143 0.000 1.000 41 E CA 0.333 56.794 56.400 0.101 0.000 0.914 41 E CB 0.622 30.362 29.700 0.066 0.000 0.948 41 E HN 0.411 nan 8.360 nan 0.000 0.444 42 T N -0.577 114.081 114.554 0.174 0.000 2.924 42 T HA 0.431 4.788 4.350 0.012 0.000 0.291 42 T C -0.286 174.523 174.700 0.181 0.000 1.045 42 T CA -0.978 61.270 62.100 0.248 0.000 1.015 42 T CB 1.856 71.017 68.868 0.488 0.000 1.103 42 T HN 0.207 nan 8.240 nan 0.000 0.496 43 S N 2.950 118.754 115.700 0.173 0.000 2.530 43 S HA 0.633 5.110 4.470 0.012 0.000 0.322 43 S C -2.547 172.159 174.600 0.176 0.000 1.085 43 S CA -1.607 56.677 58.200 0.139 0.000 1.096 43 S CB 0.725 63.981 63.200 0.093 0.000 0.988 43 S HN 0.675 nan 8.310 nan 0.000 0.466 44 P HA 0.374 nan 4.420 nan 0.000 0.293 44 P C -0.127 177.232 177.300 0.099 0.000 1.304 44 P CA -0.820 62.356 63.100 0.126 0.000 0.767 44 P CB 0.586 32.332 31.700 0.076 0.000 1.247 45 I N 1.045 121.593 120.570 -0.036 0.000 2.752 45 I HA -0.042 4.135 4.170 0.012 0.000 0.287 45 I C -1.149 174.647 176.117 -0.535 0.000 1.188 45 I CA -1.320 59.879 61.300 -0.168 0.000 1.427 45 I CB 0.100 38.040 38.000 -0.101 0.000 1.365 45 I HN 0.318 nan 8.210 nan 0.000 0.585 46 P HA -0.200 nan 4.420 nan 0.000 0.216 46 P C 0.729 177.555 177.300 -0.790 0.000 1.154 46 P CA 1.336 63.530 63.100 -1.510 0.000 0.865 46 P CB 0.092 31.407 31.700 -0.643 0.000 0.789 47 D N -1.281 118.912 120.400 -0.345 0.000 2.392 47 D HA -0.085 4.562 4.640 0.012 0.000 0.228 47 D C 1.313 177.562 176.300 -0.086 0.000 1.003 47 D CA 0.878 54.800 54.000 -0.129 0.000 0.917 47 D CB -0.077 40.690 40.800 -0.055 0.000 0.890 47 D HN 0.212 nan 8.370 nan 0.000 0.532 48 K N -0.597 119.710 120.400 -0.155 0.000 2.402 48 K HA 0.079 4.406 4.320 0.012 0.000 0.204 48 K C 1.306 177.897 176.600 -0.014 0.000 1.056 48 K CA -0.304 55.949 56.287 -0.056 0.000 1.069 48 K CB 0.230 32.705 32.500 -0.042 0.000 0.888 48 K HN 0.021 nan 8.250 nan 0.000 0.546 49 F N 0.686 120.539 119.950 -0.162 0.000 2.115 49 F HA -0.181 4.353 4.527 0.012 0.000 0.300 49 F C 1.416 176.814 175.800 -0.671 0.000 1.092 49 F CA 1.396 59.119 58.000 -0.461 0.000 1.245 49 F CB -0.452 38.169 39.000 -0.633 0.000 0.995 49 F HN -0.058 nan 8.300 nan 0.000 0.481 50 F N -1.101 118.899 119.950 0.083 0.000 2.724 50 F HA 0.256 4.790 4.527 0.011 0.000 0.310 50 F C 1.830 177.595 175.800 -0.059 0.000 1.107 50 F CA -0.484 57.488 58.000 -0.046 0.000 1.218 50 F CB -0.845 38.122 39.000 -0.055 0.000 1.042 50 F HN -0.129 nan 8.300 nan 0.000 0.540 51 I N -1.470 119.159 120.570 0.097 0.000 2.530 51 I HA -0.238 3.939 4.170 0.012 0.000 0.257 51 I C 2.159 178.322 176.117 0.075 0.000 1.179 51 I CA 1.439 62.786 61.300 0.079 0.000 1.440 51 I CB -0.293 37.741 38.000 0.056 0.000 1.087 51 I HN 0.077 nan 8.210 nan 0.000 0.440 52 Q N 1.399 121.229 119.800 0.051 0.000 2.436 52 Q HA 0.074 4.421 4.340 0.012 0.000 0.209 52 Q C 1.836 177.929 176.000 0.155 0.000 0.965 52 Q CA 1.065 56.944 55.803 0.126 0.000 0.910 52 Q CB -0.337 28.471 28.738 0.117 0.000 0.980 52 Q HN 0.694 nan 8.270 nan 0.000 0.491 53 L N -0.388 120.805 121.223 -0.051 0.000 2.552 53 L HA -0.028 4.319 4.340 0.012 0.000 0.227 53 L C 1.549 178.447 176.870 0.048 0.000 1.146 53 L CA 0.604 55.181 54.840 -0.440 0.000 0.858 53 L CB -0.160 41.560 42.059 -0.565 0.000 0.969 53 L HN 0.111 nan 8.230 nan 0.000 0.451 54 K N -0.517 119.988 120.400 0.175 0.000 2.418 54 K HA 0.015 4.342 4.320 0.012 0.000 0.195 54 K C 0.485 177.259 176.600 0.290 0.000 1.035 54 K CA 0.093 56.528 56.287 0.248 0.000 1.003 54 K CB 0.204 32.800 32.500 0.159 0.000 0.793 54 K HN 0.203 nan 8.250 nan 0.000 0.494 55 Q N 1.460 121.444 119.800 0.307 0.000 2.296 55 Q HA 0.165 4.512 4.340 0.012 0.000 0.262 55 Q C -2.435 173.606 176.000 0.067 0.000 0.981 55 Q CA -2.186 53.737 55.803 0.200 0.000 0.905 55 Q CB 0.743 29.625 28.738 0.241 0.000 1.186 55 Q HN -0.004 nan 8.270 nan 0.000 0.399 56 P HA -0.009 nan 4.420 nan 0.000 0.267 56 P C 0.248 177.325 177.300 -0.372 0.000 1.200 56 P CA 0.304 63.008 63.100 -0.659 0.000 0.772 56 P CB 0.627 32.000 31.700 -0.546 0.000 0.855 57 L N 1.695 122.612 121.223 -0.510 0.000 2.500 57 L HA 0.202 4.549 4.340 0.012 0.000 0.219 57 L C 2.288 178.881 176.870 -0.463 0.000 1.057 57 L CA 0.313 54.776 54.840 -0.628 0.000 0.854 57 L CB -0.273 41.033 42.059 -1.255 0.000 1.078 57 L HN 0.273 nan 8.230 nan 0.000 0.480 58 R N 1.391 121.692 120.500 -0.331 0.000 2.159 58 R HA -0.128 4.219 4.340 0.012 0.000 0.237 58 R C 1.136 177.393 176.300 -0.072 0.000 1.131 58 R CA 1.504 57.549 56.100 -0.092 0.000 0.982 58 R CB -0.299 29.982 30.300 -0.031 0.000 0.868 58 R HN 0.475 nan 8.270 nan 0.000 0.453 59 N N 0.482 119.115 118.700 -0.111 0.000 2.251 59 N HA -0.011 4.736 4.740 0.012 0.000 0.217 59 N C -0.646 174.809 175.510 -0.091 0.000 1.124 59 N CA 0.108 53.107 53.050 -0.085 0.000 0.843 59 N CB 0.430 38.870 38.487 -0.077 0.000 1.024 59 N HN -0.179 nan 8.380 nan 0.000 0.501 60 K N 1.060 121.397 120.400 -0.104 0.000 2.159 60 K HA 0.281 4.608 4.320 0.012 0.000 0.266 60 K C 1.001 177.562 176.600 -0.066 0.000 0.975 60 K CA -0.353 55.879 56.287 -0.090 0.000 0.865 60 K CB 2.151 34.587 32.500 -0.107 0.000 1.087 60 K HN 0.387 nan 8.250 nan 0.000 0.446 61 R N -0.249 120.213 120.500 -0.063 0.000 2.469 61 R HA 0.233 4.580 4.340 0.012 0.000 0.250 61 R C -0.163 176.120 176.300 -0.028 0.000 0.909 61 R CA -0.165 55.906 56.100 -0.049 0.000 1.050 61 R CB 0.541 30.807 30.300 -0.057 0.000 1.256 61 R HN 0.138 nan 8.270 nan 0.000 0.550 62 V N 1.793 121.695 119.914 -0.019 0.000 2.577 62 V HA 0.291 4.418 4.120 0.012 0.000 0.303 62 V C -0.866 175.267 176.094 0.065 0.000 1.042 62 V CA -1.176 61.149 62.300 0.041 0.000 0.872 62 V CB 1.826 33.698 31.823 0.081 0.000 0.998 62 V HN 0.305 nan 8.190 nan 0.000 0.423 63 C N 6.312 125.660 119.300 0.079 0.000 2.295 63 C HA 0.787 5.254 4.460 0.012 0.000 0.331 63 C C -0.086 174.990 174.990 0.143 0.000 1.280 63 C CA -0.175 58.901 59.018 0.097 0.000 1.746 63 C CB 0.295 28.056 27.740 0.034 0.000 2.328 63 C HN 0.712 nan 8.230 nan 0.000 0.521 64 V N 6.306 126.317 119.914 0.162 0.000 2.370 64 V HA 0.482 4.609 4.120 0.012 0.000 0.283 64 V C 0.092 176.274 176.094 0.146 0.000 1.023 64 V CA -0.387 61.948 62.300 0.059 0.000 0.857 64 V CB 1.121 32.933 31.823 -0.018 0.000 0.985 64 V HN 1.013 nan 8.190 nan 0.000 0.443 65 C N 4.600 123.916 119.300 0.026 0.000 2.431 65 C HA 0.887 5.354 4.460 0.012 0.000 0.321 65 C C 0.619 175.670 174.990 0.102 0.000 1.202 65 C CA -0.144 58.961 59.018 0.145 0.000 1.398 65 C CB 0.244 27.989 27.740 0.009 0.000 2.047 65 C HN 1.065 nan 8.230 nan 0.000 0.465 66 G N 3.729 112.663 108.800 0.223 0.000 2.471 66 G HA2 0.512 4.479 3.960 0.012 0.000 0.332 66 G HA3 0.512 4.479 3.960 0.012 0.000 0.332 66 G C 0.447 175.475 174.900 0.212 0.000 1.176 66 G CA -0.509 44.672 45.100 0.136 0.000 0.949 66 G HN 0.761 nan 8.290 nan 0.000 0.488 67 I N -0.206 120.467 120.570 0.172 0.000 2.252 67 I HA 0.087 4.264 4.170 0.012 0.000 0.245 67 I C 0.659 176.720 176.117 -0.093 0.000 1.102 67 I CA 1.490 62.760 61.300 -0.051 0.000 1.385 67 I CB -0.120 37.730 38.000 -0.250 0.000 1.064 67 I HN 0.692 nan 8.210 nan 0.000 0.414 68 D N -2.387 117.944 120.400 -0.115 0.000 2.768 68 D HA 0.352 4.999 4.640 0.012 0.000 0.327 68 D C -2.946 173.181 176.300 -0.289 0.000 1.302 68 D CA -1.653 52.253 54.000 -0.156 0.000 0.897 68 D CB 0.208 41.033 40.800 0.041 0.000 1.420 68 D HN -0.255 nan 8.370 nan 0.000 0.494 69 P HA 0.172 nan 4.420 nan 0.000 0.272 69 P C -0.482 176.689 177.300 -0.214 0.000 1.240 69 P CA -0.136 62.783 63.100 -0.302 0.000 0.791 69 P CB 0.014 31.619 31.700 -0.158 0.000 0.978 70 Y N 1.122 121.365 120.300 -0.096 0.000 2.805 70 Y HA -0.053 4.504 4.550 0.011 0.000 0.337 70 Y C -0.698 175.187 175.900 -0.026 0.000 1.252 70 Y CA -0.852 57.221 58.100 -0.046 0.000 1.515 70 Y CB -1.096 37.347 38.460 -0.027 0.000 1.305 70 Y HN 0.458 nan 8.280 nan 0.000 0.600 71 P HA -0.180 nan 4.420 nan 0.000 0.217 71 P C -0.455 176.886 177.300 0.068 0.000 1.148 71 P CA 1.766 64.910 63.100 0.074 0.000 0.828 71 P CB 0.417 32.151 31.700 0.057 0.000 0.783 72 K N -1.042 119.408 120.400 0.083 0.000 2.477 72 K HA 0.239 4.566 4.320 0.012 0.000 0.255 72 K C -0.375 176.266 176.600 0.068 0.000 0.952 72 K CA -0.757 55.565 56.287 0.060 0.000 0.826 72 K CB 1.755 34.272 32.500 0.029 0.000 1.331 72 K HN -0.240 nan 8.250 nan 0.000 0.437 73 D N -0.296 120.139 120.400 0.057 0.000 3.068 73 D HA -0.124 4.523 4.640 0.012 0.000 0.218 73 D C 0.165 176.525 176.300 0.100 0.000 1.145 73 D CA 1.231 55.261 54.000 0.050 0.000 0.896 73 D CB -1.588 39.214 40.800 0.003 0.000 1.105 73 D HN 0.841 nan 8.370 nan 0.000 0.423 74 G N 0.528 109.407 108.800 0.131 0.000 2.353 74 G HA2 0.266 4.233 3.960 0.012 0.000 0.239 74 G HA3 0.266 4.233 3.960 0.012 0.000 0.239 74 G C 1.232 176.183 174.900 0.085 0.000 1.295 74 G CA 0.684 45.865 45.100 0.135 0.000 0.884 74 G HN 0.249 nan 8.290 nan 0.000 0.537 75 T N -1.280 113.323 114.554 0.081 0.000 3.022 75 T HA 0.391 4.748 4.350 0.012 0.000 0.250 75 T C 1.788 176.503 174.700 0.025 0.000 1.060 75 T CA 0.902 63.035 62.100 0.056 0.000 1.013 75 T CB 0.391 69.304 68.868 0.074 0.000 0.982 75 T HN 1.973 nan 8.240 nan 0.000 0.508 76 G N 0.780 109.578 108.800 -0.002 0.000 2.254 76 G HA2 -0.200 3.767 3.960 0.012 0.000 0.225 76 G HA3 -0.200 3.767 3.960 0.012 0.000 0.225 76 G C -0.007 174.860 174.900 -0.054 0.000 1.003 76 G CA -0.153 44.925 45.100 -0.037 0.000 0.622 76 G HN 0.705 nan 8.290 nan 0.000 0.507 77 V N 3.192 123.102 119.914 -0.006 0.000 2.383 77 V HA 0.488 4.615 4.120 0.012 0.000 0.275 77 V C -1.827 174.265 176.094 -0.004 0.000 1.036 77 V CA -1.592 60.719 62.300 0.018 0.000 0.889 77 V CB 1.489 33.356 31.823 0.073 0.000 0.985 77 V HN 0.135 nan 8.190 nan 0.000 0.459 78 P HA 0.220 nan 4.420 nan 0.000 0.265 78 P C 0.155 177.494 177.300 0.065 0.000 1.193 78 P CA 0.259 63.253 63.100 -0.177 0.000 0.765 78 P CB 0.042 31.664 31.700 -0.130 0.000 0.823 79 F N -1.281 118.579 119.950 -0.149 0.000 2.778 79 F HA -0.247 4.287 4.527 0.011 0.000 0.399 79 F C 0.898 176.885 175.800 0.312 0.000 0.604 79 F CA 0.928 58.930 58.000 0.003 0.000 1.106 79 F CB -1.667 37.364 39.000 0.052 0.000 1.643 79 F HN 0.340 nan 8.300 nan 0.000 0.290 80 E N 1.552 121.983 120.200 0.385 0.000 2.299 80 E HA 0.298 4.655 4.350 0.012 0.000 0.272 80 E C -0.114 176.695 176.600 0.348 0.000 1.043 80 E CA 0.310 56.904 56.400 0.323 0.000 0.895 80 E CB 0.866 30.683 29.700 0.195 0.000 1.011 80 E HN 0.128 nan 8.360 nan 0.000 0.432 81 S N 5.438 121.300 115.700 0.271 0.000 2.653 81 S HA 0.314 4.791 4.470 0.012 0.000 0.272 81 S C -1.997 172.705 174.600 0.170 0.000 1.221 81 S CA -1.631 56.657 58.200 0.147 0.000 1.149 81 S CB 1.103 64.328 63.200 0.042 0.000 1.029 81 S HN 0.417 nan 8.310 nan 0.000 0.481 82 P HA -0.135 nan 4.420 nan 0.000 0.216 82 P C 0.881 178.253 177.300 0.121 0.000 1.154 82 P CA 1.190 64.354 63.100 0.105 0.000 0.865 82 P CB 0.012 31.757 31.700 0.075 0.000 0.789 83 N N -1.553 117.215 118.700 0.114 0.000 2.322 83 N HA -0.057 4.690 4.740 0.012 0.000 0.194 83 N C 0.154 175.795 175.510 0.218 0.000 1.126 83 N CA -0.459 52.668 53.050 0.127 0.000 0.845 83 N CB -1.179 37.351 38.487 0.072 0.000 0.976 83 N HN -0.031 nan 8.380 nan 0.000 0.475 84 F N 0.328 120.301 119.950 0.038 0.000 2.891 84 F HA -0.262 4.273 4.527 0.014 0.000 0.272 84 F C 0.747 176.564 175.800 0.029 0.000 1.004 84 F CA 0.688 58.724 58.000 0.059 0.000 0.938 84 F CB -1.675 37.387 39.000 0.104 0.000 0.939 84 F HN 0.248 nan 8.300 nan 0.000 0.833 85 T N -0.257 114.228 114.554 -0.115 0.000 2.969 85 T HA 0.140 4.497 4.350 0.012 0.000 0.250 85 T C 0.699 175.254 174.700 -0.241 0.000 1.021 85 T CA 0.138 62.136 62.100 -0.170 0.000 1.003 85 T CB 0.056 68.867 68.868 -0.095 0.000 1.040 85 T HN 0.067 nan 8.240 nan 0.000 0.492 86 K N 2.703 122.923 120.400 -0.301 0.000 2.297 86 K HA 0.268 4.595 4.320 0.012 0.000 0.286 86 K C 0.940 177.429 176.600 -0.185 0.000 1.053 86 K CA -0.381 55.697 56.287 -0.347 0.000 0.940 86 K CB 1.252 33.256 32.500 -0.827 0.000 1.019 86 K HN 0.023 nan 8.250 nan 0.000 0.475 87 K N 1.448 121.795 120.400 -0.089 0.000 2.113 87 K HA -0.134 4.193 4.320 0.012 0.000 0.208 87 K C 1.722 178.350 176.600 0.046 0.000 1.047 87 K CA 1.329 57.599 56.287 -0.028 0.000 0.928 87 K CB -0.028 32.484 32.500 0.021 0.000 0.716 87 K HN 0.433 nan 8.250 nan 0.000 0.446 88 S N 1.217 117.019 115.700 0.170 0.000 2.353 88 S HA -0.165 4.312 4.470 0.012 0.000 0.222 88 S C 1.942 176.656 174.600 0.189 0.000 1.035 88 S CA 1.245 59.574 58.200 0.215 0.000 1.025 88 S CB -0.262 63.145 63.200 0.346 0.000 0.902 88 S HN 0.220 nan 8.310 nan 0.000 0.440 89 I N 1.688 122.422 120.570 0.273 0.000 2.493 89 I HA -0.106 4.071 4.170 0.012 0.000 0.254 89 I C 1.837 178.080 176.117 0.211 0.000 1.160 89 I CA 1.371 62.842 61.300 0.285 0.000 1.445 89 I CB -0.240 38.023 38.000 0.438 0.000 1.086 89 I HN 0.133 nan 8.210 nan 0.000 0.433 90 K N -0.051 120.329 120.400 -0.034 0.000 2.057 90 K HA -0.109 4.218 4.320 0.012 0.000 0.206 90 K C 1.957 178.588 176.600 0.052 0.000 1.050 90 K CA 1.124 57.332 56.287 -0.132 0.000 0.935 90 K CB -0.142 32.118 32.500 -0.399 0.000 0.715 90 K HN 0.269 nan 8.250 nan 0.000 0.439 91 E N 0.974 121.185 120.200 0.019 0.000 2.072 91 E HA -0.099 4.258 4.350 0.012 0.000 0.190 91 E C 2.111 178.693 176.600 -0.028 0.000 0.982 91 E CA 0.820 57.230 56.400 0.016 0.000 0.803 91 E CB -0.117 29.596 29.700 0.022 0.000 0.755 91 E HN 0.297 nan 8.360 nan 0.000 0.453 92 I N 1.389 121.920 120.570 -0.065 0.000 2.127 92 I HA -0.305 3.872 4.170 0.012 0.000 0.241 92 I C 2.546 178.447 176.117 -0.359 0.000 1.075 92 I CA 1.345 62.524 61.300 -0.202 0.000 1.334 92 I CB -0.389 37.481 38.000 -0.216 0.000 1.040 92 I HN 0.009 nan 8.210 nan 0.000 0.405 93 A N -0.047 122.576 122.820 -0.327 0.000 1.917 93 A HA -0.246 4.081 4.320 0.012 0.000 0.219 93 A C 2.467 179.974 177.584 -0.128 0.000 1.182 93 A CA 2.464 54.227 52.037 -0.457 0.000 0.633 93 A CB -0.851 18.174 19.000 0.041 0.000 0.819 93 A HN 0.430 nan 8.150 nan 0.000 0.448 94 S N -0.608 115.137 115.700 0.074 0.000 2.368 94 S HA -0.147 4.330 4.470 0.012 0.000 0.225 94 S C 2.332 176.959 174.600 0.045 0.000 1.030 94 S CA 1.453 59.740 58.200 0.144 0.000 0.999 94 S CB -0.392 62.888 63.200 0.134 0.000 0.844 94 S HN 0.732 nan 8.310 nan 0.000 0.459 95 S N 1.190 116.864 115.700 -0.043 0.000 2.368 95 S HA -0.070 4.407 4.470 0.012 0.000 0.225 95 S C 1.792 176.325 174.600 -0.112 0.000 1.030 95 S CA 0.882 59.036 58.200 -0.078 0.000 0.999 95 S CB -0.362 62.767 63.200 -0.118 0.000 0.844 95 S HN 0.323 nan 8.310 nan 0.000 0.459 96 I N 1.602 122.049 120.570 -0.205 0.000 2.394 96 I HA -0.046 4.131 4.170 0.012 0.000 0.251 96 I C 2.681 178.864 176.117 0.110 0.000 1.136 96 I CA 1.220 62.417 61.300 -0.172 0.000 1.425 96 I CB -1.815 35.897 38.000 -0.481 0.000 1.079 96 I HN 0.395 nan 8.210 nan 0.000 0.425 97 S N 0.881 116.688 115.700 0.179 0.000 2.368 97 S HA -0.150 4.327 4.470 0.012 0.000 0.225 97 S C 2.165 176.849 174.600 0.140 0.000 1.030 97 S CA 1.134 59.475 58.200 0.235 0.000 0.999 97 S CB -0.059 63.313 63.200 0.286 0.000 0.844 97 S HN 0.398 nan 8.310 nan 0.000 0.459 98 R N 0.244 120.800 120.500 0.093 0.000 2.148 98 R HA 0.133 4.480 4.340 0.012 0.000 0.223 98 R C 2.329 178.661 176.300 0.053 0.000 1.088 98 R CA 0.903 57.041 56.100 0.063 0.000 0.985 98 R CB -0.339 29.986 30.300 0.042 0.000 0.880 98 R HN 0.401 nan 8.270 nan 0.000 0.451 99 L N 0.721 121.971 121.223 0.045 0.000 2.044 99 L HA -0.110 4.237 4.340 0.012 0.000 0.205 99 L C 2.186 179.111 176.870 0.091 0.000 1.075 99 L CA 1.917 56.782 54.840 0.041 0.000 0.747 99 L CB -0.319 41.731 42.059 -0.015 0.000 0.903 99 L HN 0.325 nan 8.230 nan 0.000 0.435 100 T N -4.978 109.660 114.554 0.140 0.000 3.040 100 T HA 0.194 4.550 4.350 0.012 0.000 0.252 100 T C 1.417 176.195 174.700 0.129 0.000 1.064 100 T CA 0.705 62.910 62.100 0.176 0.000 1.110 100 T CB 0.649 69.694 68.868 0.293 0.000 0.921 100 T HN 0.476 nan 8.240 nan 0.000 0.480 101 G N 0.824 109.688 108.800 0.107 0.000 2.213 101 G HA2 -0.225 3.742 3.960 0.012 0.000 0.236 101 G HA3 -0.225 3.742 3.960 0.012 0.000 0.236 101 G C 0.135 175.065 174.900 0.051 0.000 0.991 101 G CA -0.143 45.001 45.100 0.072 0.000 0.629 101 G HN 0.727 nan 8.290 nan 0.000 0.517 102 V N 3.776 123.710 119.914 0.032 0.000 2.400 102 V HA 0.371 4.498 4.120 0.012 0.000 0.263 102 V C 1.343 177.404 176.094 -0.055 0.000 1.026 102 V CA 0.577 62.831 62.300 -0.077 0.000 1.077 102 V CB -0.456 31.177 31.823 -0.316 0.000 1.054 102 V HN 0.545 nan 8.190 nan 0.000 0.477 103 I N 1.379 121.966 120.570 0.028 0.000 3.078 103 I HA 0.660 4.837 4.170 0.012 0.000 0.318 103 I C -0.177 175.981 176.117 0.068 0.000 1.016 103 I CA -0.885 60.461 61.300 0.077 0.000 1.130 103 I CB 0.660 38.681 38.000 0.036 0.000 1.397 103 I HN 0.400 nan 8.210 nan 0.000 0.570 104 D N 2.170 122.550 120.400 -0.033 0.000 4.844 104 D HA -0.164 4.483 4.640 0.012 0.000 0.239 104 D C -1.409 174.950 176.300 0.098 0.000 1.115 104 D CA 1.500 55.466 54.000 -0.056 0.000 1.241 104 D CB -0.732 40.071 40.800 0.004 0.000 0.748 104 D HN 0.785 nan 8.370 nan 0.000 0.368 105 Y N -1.329 118.979 120.300 0.013 0.000 2.702 105 Y HA 0.533 5.088 4.550 0.010 0.000 0.336 105 Y C 0.323 176.195 175.900 -0.046 0.000 1.203 105 Y CA -1.143 56.936 58.100 -0.035 0.000 1.072 105 Y CB 0.812 39.154 38.460 -0.197 0.000 1.327 105 Y HN -0.053 nan 8.280 nan 0.000 0.456 106 K N 0.829 121.272 120.400 0.072 0.000 2.370 106 K HA 0.554 4.881 4.320 0.012 0.000 0.194 106 K C 0.253 176.699 176.600 -0.257 0.000 1.070 106 K CA 0.472 56.744 56.287 -0.026 0.000 0.998 106 K CB 1.478 33.988 32.500 0.016 0.000 0.911 106 K HN 0.970 nan 8.250 nan 0.000 0.533 107 G N -0.086 108.497 108.800 -0.360 0.000 2.550 107 G HA2 0.396 4.363 3.960 0.012 0.000 0.293 107 G HA3 0.396 4.363 3.960 0.012 0.000 0.293 107 G C -2.333 172.293 174.900 -0.457 0.000 1.402 107 G CA -0.514 44.048 45.100 -0.897 0.000 0.784 107 G HN 0.016 nan 8.290 nan 0.000 0.482 108 Y N 0.474 120.490 120.300 -0.473 0.000 2.479 108 Y HA 0.679 5.237 4.550 0.014 0.000 0.338 108 Y C -1.264 174.587 175.900 -0.082 0.000 1.055 108 Y CA -1.056 56.875 58.100 -0.282 0.000 1.023 108 Y CB 2.589 40.880 38.460 -0.283 0.000 1.287 108 Y HN 0.597 nan 8.280 nan 0.000 0.447 109 N N 5.407 123.797 118.700 -0.515 0.000 2.519 109 N HA 0.260 5.007 4.740 0.012 0.000 0.286 109 N C -0.453 174.859 175.510 -0.330 0.000 1.079 109 N CA -0.373 52.541 53.050 -0.227 0.000 0.878 109 N CB 1.418 39.822 38.487 -0.138 0.000 1.375 109 N HN 0.907 nan 8.380 nan 0.000 0.514 110 L N 2.185 123.369 121.223 -0.065 0.000 2.456 110 L HA 0.034 4.381 4.340 0.012 0.000 0.224 110 L C 1.269 178.148 176.870 0.015 0.000 1.148 110 L CA 0.568 55.414 54.840 0.010 0.000 0.825 110 L CB -0.089 42.019 42.059 0.082 0.000 0.937 110 L HN 0.492 nan 8.230 nan 0.000 0.450 111 N N 0.384 119.092 118.700 0.012 0.000 2.336 111 N HA 0.006 4.753 4.740 0.012 0.000 0.189 111 N C 1.079 176.583 175.510 -0.010 0.000 1.113 111 N CA 0.297 53.369 53.050 0.037 0.000 0.858 111 N CB 0.260 38.790 38.487 0.072 0.000 0.970 111 N HN 0.458 nan 8.380 nan 0.000 0.471 112 I N -2.819 117.708 120.570 -0.071 0.000 3.936 112 I HA 0.425 4.602 4.170 0.012 0.000 0.330 112 I C -0.760 175.295 176.117 -0.104 0.000 1.509 112 I CA -0.318 60.934 61.300 -0.080 0.000 1.126 112 I CB 0.155 38.099 38.000 -0.093 0.000 1.115 112 I HN -0.195 nan 8.210 nan 0.000 0.424 113 I N 2.621 123.124 120.570 -0.111 0.000 2.339 113 I HA 0.307 4.484 4.170 0.012 0.000 0.290 113 I C -0.414 175.623 176.117 -0.132 0.000 0.994 113 I CA -0.588 60.628 61.300 -0.141 0.000 1.191 113 I CB 0.976 38.870 38.000 -0.176 0.000 1.343 113 I HN 0.055 nan 8.210 nan 0.000 0.458 114 D N 5.630 125.953 120.400 -0.128 0.000 2.458 114 D HA 0.158 4.805 4.640 0.012 0.000 0.243 114 D C 1.199 177.408 176.300 -0.152 0.000 1.146 114 D CA 1.026 54.957 54.000 -0.114 0.000 0.877 114 D CB 1.320 42.063 40.800 -0.095 0.000 1.176 114 D HN 0.964 nan 8.370 nan 0.000 0.461 115 G N 1.132 109.859 108.800 -0.122 0.000 2.195 115 G HA2 -0.248 3.719 3.960 0.012 0.000 0.246 115 G HA3 -0.248 3.719 3.960 0.012 0.000 0.246 115 G C 0.210 175.039 174.900 -0.118 0.000 0.984 115 G CA 0.058 45.083 45.100 -0.126 0.000 0.633 115 G HN 0.512 nan 8.290 nan 0.000 0.525 116 V N 1.433 121.279 119.914 -0.113 0.000 2.398 116 V HA 0.697 4.824 4.120 0.012 0.000 0.286 116 V C 0.179 176.285 176.094 0.020 0.000 1.026 116 V CA -0.495 61.773 62.300 -0.053 0.000 0.868 116 V CB 1.864 33.639 31.823 -0.080 0.000 0.982 116 V HN 0.438 nan 8.190 nan 0.000 0.443 117 I N 8.132 128.745 120.570 0.071 0.000 2.390 117 I HA 0.524 4.701 4.170 0.012 0.000 0.283 117 I C -2.326 173.935 176.117 0.241 0.000 1.016 117 I CA -2.307 59.080 61.300 0.146 0.000 1.151 117 I CB 2.228 40.303 38.000 0.125 0.000 1.293 117 I HN 0.456 nan 8.210 nan 0.000 0.458 118 P HA 0.093 nan 4.420 nan 0.000 0.275 118 P C -1.488 176.121 177.300 0.516 0.000 1.227 118 P CA -0.117 63.210 63.100 0.378 0.000 0.781 118 P CB 0.692 32.617 31.700 0.374 0.000 0.906 119 W N 2.838 124.293 121.300 0.258 0.000 3.138 119 W HA 0.241 4.907 4.660 0.010 0.000 0.331 119 W C -1.440 175.097 176.519 0.030 0.000 1.166 119 W CA -0.501 56.922 57.345 0.129 0.000 1.212 119 W CB 2.514 32.056 29.460 0.136 0.000 1.399 119 W HN 0.252 nan 8.180 nan 0.000 0.514 120 N N 4.133 122.410 118.700 -0.705 0.000 2.408 120 N HA 0.078 4.825 4.740 0.012 0.000 0.280 120 N C 0.387 175.513 175.510 -0.639 0.000 1.002 120 N CA -0.260 52.428 53.050 -0.603 0.000 0.907 120 N CB 1.400 39.494 38.487 -0.654 0.000 1.161 120 N HN 0.477 nan 8.380 nan 0.000 0.488 121 Y N 2.988 123.106 120.300 -0.305 0.000 2.114 121 Y HA -0.119 4.437 4.550 0.011 0.000 0.284 121 Y C -0.077 175.561 175.900 -0.437 0.000 1.143 121 Y CA 1.619 59.586 58.100 -0.222 0.000 1.135 121 Y CB -0.037 38.275 38.460 -0.247 0.000 0.980 121 Y HN 0.465 nan 8.280 nan 0.000 0.499 122 Y N 0.065 120.208 120.300 -0.262 0.000 2.308 122 Y HA 0.286 4.842 4.550 0.011 0.000 0.329 122 Y C 0.432 175.752 175.900 -0.966 0.000 1.111 122 Y CA -1.033 56.717 58.100 -0.584 0.000 1.179 122 Y CB 0.691 39.025 38.460 -0.210 0.000 1.201 122 Y HN -0.081 nan 8.280 nan 0.000 0.483 123 L N 1.876 122.065 121.223 -1.724 0.000 2.591 123 L HA 0.149 4.496 4.340 0.012 0.000 0.228 123 L C 0.474 176.791 176.870 -0.922 0.000 1.133 123 L CA 0.325 54.247 54.840 -1.530 0.000 0.880 123 L CB -0.704 40.154 42.059 -2.002 0.000 1.033 123 L HN 0.668 nan 8.230 nan 0.000 0.450 124 S N -1.830 113.566 115.700 -0.507 0.000 2.611 124 S HA 0.729 5.206 4.470 0.012 0.000 0.268 124 S C -0.780 173.992 174.600 0.288 0.000 1.156 124 S CA -0.739 57.535 58.200 0.125 0.000 0.817 124 S CB 1.526 64.918 63.200 0.321 0.000 1.122 124 S HN 0.104 nan 8.310 nan 0.000 0.466 125 C N -0.073 119.328 119.300 0.168 0.000 3.173 125 C HA 0.764 5.231 4.460 0.012 0.000 0.310 125 C C -0.822 173.943 174.990 -0.375 0.000 1.306 125 C CA -1.098 57.789 59.018 -0.217 0.000 1.426 125 C CB 0.569 28.243 27.740 -0.109 0.000 1.800 125 C HN 1.118 nan 8.230 nan 0.000 0.470 126 K N 1.467 121.451 120.400 -0.694 0.000 2.447 126 K HA 0.233 4.560 4.320 0.012 0.000 0.281 126 K C -0.140 176.416 176.600 -0.074 0.000 1.031 126 K CA -0.246 55.902 56.287 -0.232 0.000 1.019 126 K CB 0.257 32.675 32.500 -0.137 0.000 0.918 126 K HN 0.620 nan 8.250 nan 0.000 0.476 127 L N 3.120 124.351 121.223 0.012 0.000 2.771 127 L HA -0.120 4.227 4.340 0.012 0.000 0.278 127 L C 1.173 178.048 176.870 0.008 0.000 1.175 127 L CA 2.010 56.865 54.840 0.026 0.000 0.973 127 L CB -0.729 41.356 42.059 0.043 0.000 1.286 127 L HN 0.991 nan 8.230 nan 0.000 0.481 128 G N 3.024 111.828 108.800 0.008 0.000 2.157 128 G HA2 -0.232 3.735 3.960 0.012 0.000 0.248 128 G HA3 -0.232 3.735 3.960 0.012 0.000 0.248 128 G C 0.180 175.075 174.900 -0.009 0.000 0.979 128 G CA 0.229 45.332 45.100 0.005 0.000 0.650 128 G HN 0.606 nan 8.290 nan 0.000 0.529 129 E N 1.029 121.212 120.200 -0.028 0.000 2.325 129 E HA 0.376 4.733 4.350 0.012 0.000 0.248 129 E C -0.363 176.202 176.600 -0.058 0.000 0.912 129 E CA -0.479 55.894 56.400 -0.044 0.000 0.782 129 E CB 1.183 30.849 29.700 -0.058 0.000 1.264 129 E HN 0.142 nan 8.360 nan 0.000 0.417 130 T N 2.819 117.352 114.554 -0.036 0.000 2.902 130 T HA 0.011 4.368 4.350 0.012 0.000 0.301 130 T C 0.606 175.282 174.700 -0.039 0.000 1.012 130 T CA 0.195 62.278 62.100 -0.028 0.000 1.151 130 T CB 0.227 69.085 68.868 -0.016 0.000 0.946 130 T HN 0.561 nan 8.240 nan 0.000 0.542 131 K N 0.457 120.845 120.400 -0.019 0.000 3.341 131 K HA -0.199 4.128 4.320 0.012 0.000 0.305 131 K C 1.367 177.894 176.600 -0.122 0.000 1.270 131 K CA 0.870 57.142 56.287 -0.026 0.000 0.897 131 K CB -1.877 30.621 32.500 -0.004 0.000 1.264 131 K HN 0.803 nan 8.250 nan 0.000 0.468 132 S N -1.389 114.233 115.700 -0.130 0.000 2.562 132 S HA -0.025 4.452 4.470 0.012 0.000 0.221 132 S C 0.839 175.393 174.600 -0.076 0.000 0.975 132 S CA 0.437 58.551 58.200 -0.144 0.000 0.918 132 S CB -0.170 62.934 63.200 -0.161 0.000 0.772 132 S HN 0.526 nan 8.310 nan 0.000 0.531 133 H N -0.160 118.864 119.070 -0.077 0.000 2.512 133 H HA 0.534 5.097 4.556 0.011 0.000 0.276 133 H C 1.900 177.052 175.328 -0.294 0.000 1.126 133 H CA -0.060 55.985 56.048 -0.005 0.000 1.060 133 H CB 0.496 30.428 29.762 0.284 0.000 1.646 133 H HN 0.481 nan 8.280 nan 0.000 0.571 134 A N 1.136 123.631 122.820 -0.541 0.000 1.865 134 A HA -0.196 4.131 4.320 0.012 0.000 0.217 134 A C 2.071 179.291 177.584 -0.606 0.000 1.191 134 A CA 1.582 52.968 52.037 -1.085 0.000 0.623 134 A CB -0.437 18.109 19.000 -0.757 0.000 0.826 134 A HN 0.451 nan 8.150 nan 0.000 0.444 135 I N -1.758 118.466 120.570 -0.576 0.000 2.614 135 I HA -0.203 3.974 4.170 0.012 0.000 0.258 135 I C 1.915 177.757 176.117 -0.458 0.000 1.189 135 I CA 1.361 62.347 61.300 -0.523 0.000 1.462 135 I CB -0.114 37.499 38.000 -0.645 0.000 1.092 135 I HN 0.414 nan 8.210 nan 0.000 0.442 136 Y N -1.494 118.625 120.300 -0.301 0.000 2.301 136 Y HA -0.013 4.544 4.550 0.011 0.000 0.295 136 Y C 1.919 177.604 175.900 -0.359 0.000 1.119 136 Y CA 0.777 58.645 58.100 -0.388 0.000 1.162 136 Y CB -1.268 36.884 38.460 -0.512 0.000 1.046 136 Y HN 0.132 nan 8.280 nan 0.000 0.538 137 W N 0.771 122.059 121.300 -0.020 0.000 2.519 137 W HA -0.066 4.602 4.660 0.012 0.000 0.266 137 W C 1.943 178.480 176.519 0.029 0.000 1.253 137 W CA 1.005 58.367 57.345 0.028 0.000 1.274 137 W CB -0.389 29.135 29.460 0.108 0.000 1.114 137 W HN 0.106 nan 8.180 nan 0.000 0.596 138 D N 1.160 121.672 120.400 0.186 0.000 3.000 138 D HA -0.330 4.317 4.640 0.012 0.000 0.196 138 D C 1.696 178.047 176.300 0.085 0.000 1.110 138 D CA 2.611 56.701 54.000 0.150 0.000 0.873 138 D CB -0.150 40.655 40.800 0.008 0.000 0.948 138 D HN 0.111 nan 8.370 nan 0.000 0.496 139 K N -0.868 119.487 120.400 -0.076 0.000 2.137 139 K HA 0.092 4.419 4.320 0.012 0.000 0.202 139 K C 2.500 179.051 176.600 -0.081 0.000 1.052 139 K CA 0.707 56.847 56.287 -0.245 0.000 0.961 139 K CB 0.046 32.066 32.500 -0.799 0.000 0.741 139 K HN 0.300 nan 8.250 nan 0.000 0.452 140 I N 0.913 121.530 120.570 0.078 0.000 2.252 140 I HA -0.263 3.914 4.170 0.012 0.000 0.245 140 I C 2.200 178.473 176.117 0.261 0.000 1.102 140 I CA 1.036 62.539 61.300 0.338 0.000 1.385 140 I CB -0.178 38.153 38.000 0.552 0.000 1.064 140 I HN 0.033 nan 8.210 nan 0.000 0.414 141 S N 0.497 116.279 115.700 0.136 0.000 2.359 141 S HA -0.255 4.222 4.470 0.012 0.000 0.224 141 S C 2.027 176.520 174.600 -0.179 0.000 1.035 141 S CA 1.549 59.603 58.200 -0.244 0.000 1.018 141 S CB -0.268 62.516 63.200 -0.694 0.000 0.876 141 S HN 0.352 nan 8.310 nan 0.000 0.448 142 K N 0.754 121.181 120.400 0.046 0.000 2.009 142 K HA -0.137 4.190 4.320 0.012 0.000 0.210 142 K C 2.235 178.964 176.600 0.214 0.000 1.049 142 K CA 1.438 57.856 56.287 0.217 0.000 0.929 142 K CB -0.398 32.222 32.500 0.201 0.000 0.714 142 K HN 0.240 nan 8.250 nan 0.000 0.440 143 L N 1.669 123.026 121.223 0.223 0.000 2.013 143 L HA -0.209 4.138 4.340 0.012 0.000 0.212 143 L C 2.090 179.122 176.870 0.270 0.000 1.073 143 L CA 1.665 56.662 54.840 0.263 0.000 0.753 143 L CB -0.351 41.917 42.059 0.349 0.000 0.890 143 L HN 0.254 nan 8.230 nan 0.000 0.432 144 L N -1.519 119.883 121.223 0.299 0.000 2.056 144 L HA -0.174 4.173 4.340 0.012 0.000 0.207 144 L C 2.470 179.469 176.870 0.216 0.000 1.078 144 L CA 0.875 55.935 54.840 0.365 0.000 0.749 144 L CB -0.663 41.695 42.059 0.498 0.000 0.901 144 L HN 0.341 nan 8.230 nan 0.000 0.433 145 L N -0.308 121.019 121.223 0.174 0.000 2.093 145 L HA -0.186 4.161 4.340 0.012 0.000 0.208 145 L C 2.544 179.461 176.870 0.078 0.000 1.085 145 L CA 1.648 56.535 54.840 0.078 0.000 0.755 145 L CB -0.480 41.760 42.059 0.303 0.000 0.904 145 L HN 0.224 nan 8.230 nan 0.000 0.435 146 Q N -1.639 118.247 119.800 0.143 0.000 2.124 146 Q HA -0.267 4.080 4.340 0.012 0.000 0.202 146 Q C 2.086 178.142 176.000 0.093 0.000 0.977 146 Q CA 1.685 57.556 55.803 0.112 0.000 0.850 146 Q CB -0.182 28.639 28.738 0.138 0.000 0.901 146 Q HN 0.629 nan 8.270 nan 0.000 0.429 147 H N 0.423 119.515 119.070 0.036 0.000 2.357 147 H HA -0.040 4.523 4.556 0.011 0.000 0.301 147 H C 1.762 177.064 175.328 -0.044 0.000 1.082 147 H CA 1.487 57.537 56.048 0.004 0.000 1.342 147 H CB -0.034 29.757 29.762 0.048 0.000 1.389 147 H HN 0.136 nan 8.280 nan 0.000 0.511 148 I N 0.099 120.589 120.570 -0.133 0.000 2.208 148 I HA -0.274 3.903 4.170 0.012 0.000 0.245 148 I C 2.173 178.206 176.117 -0.139 0.000 1.097 148 I CA 1.851 63.005 61.300 -0.244 0.000 1.363 148 I CB -0.369 37.417 38.000 -0.357 0.000 1.051 148 I HN 0.481 nan 8.210 nan 0.000 0.413 149 T N -2.252 112.240 114.554 -0.103 0.000 3.118 149 T HA -0.039 4.318 4.350 0.012 0.000 0.260 149 T C 1.568 176.194 174.700 -0.125 0.000 1.139 149 T CA 0.457 62.507 62.100 -0.083 0.000 1.085 149 T CB -0.244 68.601 68.868 -0.038 0.000 0.934 149 T HN 0.308 nan 8.240 nan 0.000 0.518 150 K N 0.111 120.387 120.400 -0.207 0.000 2.365 150 K HA 0.030 4.356 4.320 0.012 0.000 0.199 150 K C 1.913 178.208 176.600 -0.509 0.000 1.045 150 K CA 0.789 56.864 56.287 -0.354 0.000 0.962 150 K CB -0.022 32.203 32.500 -0.458 0.000 0.759 150 K HN 0.591 nan 8.250 nan 0.000 0.469 151 H N -0.781 118.139 119.070 -0.250 0.000 2.481 151 H HA 0.056 4.620 4.556 0.012 0.000 0.291 151 H C 0.925 176.158 175.328 -0.159 0.000 1.009 151 H CA 0.355 56.269 56.048 -0.224 0.000 1.282 151 H CB 0.235 29.818 29.762 -0.298 0.000 1.457 151 H HN -0.020 nan 8.280 nan 0.000 0.525 152 V N 0.440 120.336 119.914 -0.030 0.000 2.834 152 V HA 0.215 4.342 4.120 0.012 0.000 0.301 152 V C 0.965 177.035 176.094 -0.041 0.000 1.066 152 V CA -0.220 62.058 62.300 -0.037 0.000 1.052 152 V CB 1.862 33.665 31.823 -0.034 0.000 1.021 152 V HN 0.137 nan 8.190 nan 0.000 0.480 153 S N 1.818 117.499 115.700 -0.031 0.000 2.470 153 S HA 0.249 4.726 4.470 0.012 0.000 0.222 153 S C 0.437 175.028 174.600 -0.015 0.000 1.024 153 S CA 0.293 58.476 58.200 -0.029 0.000 0.931 153 S CB 0.299 63.481 63.200 -0.029 0.000 0.791 153 S HN 0.664 nan 8.310 nan 0.000 0.513 154 V N 2.580 122.495 119.914 0.003 0.000 2.577 154 V HA 0.495 4.622 4.120 0.012 0.000 0.303 154 V C -1.213 174.910 176.094 0.048 0.000 1.042 154 V CA -0.840 61.475 62.300 0.025 0.000 0.872 154 V CB 1.906 33.753 31.823 0.040 0.000 0.998 154 V HN 0.270 nan 8.190 nan 0.000 0.423 155 L N 5.874 127.124 121.223 0.044 0.000 2.287 155 L HA 0.581 4.928 4.340 0.012 0.000 0.287 155 L C -1.232 175.704 176.870 0.111 0.000 1.022 155 L CA -0.253 54.617 54.840 0.050 0.000 0.814 155 L CB 1.067 43.126 42.059 0.000 0.000 1.217 155 L HN 0.659 nan 8.230 nan 0.000 0.420 156 Y N 5.812 126.092 120.300 -0.034 0.000 2.402 156 Y HA 0.487 5.044 4.550 0.011 0.000 0.332 156 Y C -0.738 175.075 175.900 -0.145 0.000 0.960 156 Y CA -1.563 56.511 58.100 -0.045 0.000 1.228 156 Y CB 0.519 38.987 38.460 0.012 0.000 1.120 156 Y HN 0.696 nan 8.280 nan 0.000 0.491 157 C N 6.909 126.053 119.300 -0.260 0.000 2.365 157 C HA 0.615 5.082 4.460 0.012 0.000 0.351 157 C C -0.377 174.289 174.990 -0.540 0.000 1.240 157 C CA -0.845 57.742 59.018 -0.718 0.000 2.062 157 C CB 0.219 27.294 27.740 -1.109 0.000 2.387 157 C HN 0.711 nan 8.230 nan 0.000 0.537 158 L N 3.156 124.110 121.223 -0.449 0.000 2.319 158 L HA 0.721 5.068 4.340 0.012 0.000 0.281 158 L C 0.488 177.456 176.870 0.163 0.000 1.005 158 L CA 0.602 55.328 54.840 -0.191 0.000 0.828 158 L CB 1.001 42.894 42.059 -0.276 0.000 1.227 158 L HN 1.048 nan 8.230 nan 0.000 0.415 159 G N 2.541 111.434 108.800 0.155 0.000 2.881 159 G HA2 -0.105 3.862 3.960 0.012 0.000 0.597 159 G HA3 -0.105 3.862 3.960 0.012 0.000 0.597 159 G C 0.332 175.322 174.900 0.151 0.000 1.188 159 G CA -0.748 44.489 45.100 0.227 0.000 1.218 159 G HN 0.501 nan 8.290 nan 0.000 0.544 160 K N 0.556 120.950 120.400 -0.010 0.000 2.147 160 K HA -0.127 4.200 4.320 0.012 0.000 0.205 160 K C 2.784 179.367 176.600 -0.028 0.000 1.049 160 K CA 2.006 58.248 56.287 -0.075 0.000 0.936 160 K CB -0.070 32.283 32.500 -0.245 0.000 0.722 160 K HN 0.744 nan 8.250 nan 0.000 0.446 161 T N -0.657 113.882 114.554 -0.025 0.000 2.937 161 T HA -0.067 4.290 4.350 0.012 0.000 0.260 161 T C 1.533 176.183 174.700 -0.082 0.000 1.051 161 T CA 0.835 62.911 62.100 -0.040 0.000 1.141 161 T CB -0.097 68.752 68.868 -0.031 0.000 0.879 161 T HN -0.039 nan 8.240 nan 0.000 0.459 162 D N 1.039 121.366 120.400 -0.121 0.000 2.123 162 D HA 0.087 4.734 4.640 0.012 0.000 0.196 162 D C 0.389 176.368 176.300 -0.535 0.000 0.992 162 D CA 0.975 54.773 54.000 -0.338 0.000 0.833 162 D CB -0.191 40.359 40.800 -0.417 0.000 0.954 162 D HN 0.408 nan 8.370 nan 0.000 0.455 167 R N 4.481 124.998 120.500 0.028 0.000 2.280 167 R HA 0.041 4.388 4.340 0.012 0.000 0.207 167 R C 1.270 177.586 176.300 0.027 0.000 1.043 167 R CA 1.089 57.204 56.100 0.025 0.000 1.006 167 R CB -0.394 29.915 30.300 0.015 0.000 0.885 167 R HN 0.633 nan 8.270 nan 0.000 0.467 168 A N 2.442 125.277 122.820 0.027 0.000 1.872 168 A HA -0.118 4.209 4.320 0.012 0.000 0.214 168 A C 2.064 179.672 177.584 0.041 0.000 1.187 168 A CA 1.159 53.213 52.037 0.028 0.000 0.614 168 A CB -0.280 18.733 19.000 0.022 0.000 0.826 168 A HN 0.245 nan 8.150 nan 0.000 0.442 169 K N -0.564 119.865 120.400 0.049 0.000 2.034 169 K HA -0.235 4.092 4.320 0.012 0.000 0.214 169 K C 1.794 178.449 176.600 0.091 0.000 1.051 169 K CA 2.093 58.425 56.287 0.076 0.000 0.931 169 K CB -0.512 32.040 32.500 0.086 0.000 0.715 169 K HN 0.591 nan 8.250 nan 0.000 0.446 170 L N -1.290 119.984 121.223 0.084 0.000 2.253 170 L HA 0.185 4.532 4.340 0.012 0.000 0.205 170 L C 0.002 176.909 176.870 0.061 0.000 1.078 170 L CA 0.564 55.457 54.840 0.088 0.000 0.805 170 L CB -0.544 41.570 42.059 0.091 0.000 0.963 170 L HN 0.094 nan 8.230 nan 0.000 0.459 171 E N 1.279 121.505 120.200 0.044 0.000 2.230 171 E HA -0.170 4.187 4.350 0.012 0.000 0.206 171 E C -0.289 176.324 176.600 0.021 0.000 1.309 171 E CA 0.486 56.904 56.400 0.030 0.000 0.697 171 E CB -1.557 28.163 29.700 0.032 0.000 1.146 171 E HN 0.808 nan 8.360 nan 0.000 0.363 172 S N -0.890 114.818 115.700 0.014 0.000 2.638 172 S HA 0.701 5.178 4.470 0.012 0.000 0.302 172 S C -1.718 172.877 174.600 -0.010 0.000 1.096 172 S CA -1.207 56.992 58.200 -0.002 0.000 0.953 172 S CB 1.950 65.146 63.200 -0.008 0.000 1.107 172 S HN -0.012 nan 8.310 nan 0.000 0.503 173 P HA 0.179 nan 4.420 nan 0.000 0.249 173 P C -0.189 177.096 177.300 -0.026 0.000 1.241 173 P CA -0.040 63.047 63.100 -0.023 0.000 0.781 173 P CB -0.371 31.312 31.700 -0.029 0.000 1.088 174 V N 0.923 120.822 119.914 -0.026 0.000 2.740 174 V HA 0.029 4.156 4.120 0.012 0.000 0.303 174 V C 0.832 176.915 176.094 -0.018 0.000 1.054 174 V CA 0.257 62.542 62.300 -0.026 0.000 1.106 174 V CB 0.072 31.880 31.823 -0.027 0.000 0.957 174 V HN 0.063 nan 8.190 nan 0.000 0.486 175 T N 4.086 118.629 114.554 -0.019 0.000 2.751 175 T HA 0.165 4.522 4.350 0.012 0.000 0.290 175 T C 0.355 175.051 174.700 -0.007 0.000 0.919 175 T CA 0.095 62.183 62.100 -0.018 0.000 1.136 175 T CB -0.141 68.712 68.868 -0.026 0.000 0.875 175 T HN 0.820 nan 8.240 nan 0.000 0.532 176 T N 5.170 119.721 114.554 -0.005 0.000 2.749 176 T HA 0.495 4.852 4.350 0.012 0.000 0.287 176 T C 0.299 175.012 174.700 0.021 0.000 0.970 176 T CA -0.492 61.613 62.100 0.008 0.000 0.980 176 T CB 0.508 69.376 68.868 0.000 0.000 0.924 176 T HN 0.433 nan 8.240 nan 0.000 0.456 177 I N 3.289 123.900 120.570 0.068 0.000 2.354 177 I HA 0.416 4.593 4.170 0.012 0.000 0.292 177 I C -0.513 175.740 176.117 0.228 0.000 0.989 177 I CA -0.985 60.397 61.300 0.136 0.000 1.188 177 I CB 1.752 39.838 38.000 0.143 0.000 1.342 177 I HN 0.267 nan 8.210 nan 0.000 0.457 178 V N 5.857 125.908 119.914 0.229 0.000 2.326 178 V HA 0.576 4.703 4.120 0.012 0.000 0.281 178 V C 0.522 176.692 176.094 0.128 0.000 1.015 178 V CA -0.401 61.980 62.300 0.135 0.000 0.823 178 V CB 1.083 32.941 31.823 0.058 0.000 1.009 178 V HN 0.908 nan 8.190 nan 0.000 0.436 179 G N 2.452 111.243 108.800 -0.015 0.000 2.667 179 G HA2 0.602 4.569 3.960 0.012 0.000 0.310 179 G HA3 0.602 4.569 3.960 0.012 0.000 0.310 179 G C -1.070 173.583 174.900 -0.411 0.000 1.259 179 G CA -0.723 44.055 45.100 -0.537 0.000 1.019 179 G HN 0.433 nan 8.290 nan 0.000 0.496 180 Y N -0.603 119.453 120.300 -0.407 0.000 2.550 180 Y HA 0.143 4.699 4.550 0.011 0.000 0.343 180 Y C 1.164 177.001 175.900 -0.104 0.000 1.245 180 Y CA 0.426 58.374 58.100 -0.253 0.000 1.462 180 Y CB 0.337 38.593 38.460 -0.341 0.000 1.340 180 Y HN 0.626 nan 8.280 nan 0.000 0.604 181 H N 4.244 123.361 119.070 0.078 0.000 2.848 181 H HA 0.065 4.628 4.556 0.012 0.000 0.341 181 H C -1.650 173.724 175.328 0.076 0.000 1.060 181 H CA -1.361 54.729 56.048 0.070 0.000 1.444 181 H CB 0.988 30.795 29.762 0.075 0.000 1.446 181 H HN 0.350 nan 8.280 nan 0.000 0.583 182 P HA -0.243 nan 4.420 nan 0.000 0.218 182 P C 0.271 177.678 177.300 0.179 0.000 1.150 182 P CA 2.212 65.331 63.100 0.032 0.000 0.841 182 P CB 0.116 31.793 31.700 -0.039 0.000 0.784 183 A N -1.727 121.341 122.820 0.415 0.000 2.337 183 A HA 0.485 4.812 4.320 0.012 0.000 0.227 183 A C 1.016 178.710 177.584 0.183 0.000 1.259 183 A CA 0.066 52.263 52.037 0.265 0.000 0.870 183 A CB -0.975 18.167 19.000 0.236 0.000 0.927 183 A HN 0.214 nan 8.150 nan 0.000 0.497 184 A N 0.482 123.432 122.820 0.216 0.000 2.492 184 A HA 0.355 4.682 4.320 0.012 0.000 0.236 184 A C 0.864 178.558 177.584 0.183 0.000 1.078 184 A CA 0.004 52.169 52.037 0.214 0.000 0.773 184 A CB 0.127 19.261 19.000 0.224 0.000 1.023 184 A HN 0.627 nan 8.150 nan 0.000 0.504 189 F N -0.505 119.304 119.950 -0.234 0.000 2.391 189 F HA -0.265 4.268 4.527 0.011 0.000 0.656 189 F C 1.242 176.783 175.800 -0.432 0.000 0.493 189 F CA 1.962 59.661 58.000 -0.501 0.000 1.253 189 F CB -0.651 37.987 39.000 -0.603 0.000 2.036 189 F HN 0.245 nan 8.300 nan 0.000 0.261 190 E N 0.659 120.857 120.200 -0.003 0.000 2.290 190 E HA 0.018 4.375 4.350 0.012 0.000 0.197 190 E C 1.778 178.383 176.600 0.008 0.000 0.948 190 E CA 0.683 57.088 56.400 0.009 0.000 0.895 190 E CB 0.258 29.980 29.700 0.037 0.000 0.865 190 E HN 0.482 nan 8.360 nan 0.000 0.486 191 K N 0.824 121.233 120.400 0.016 0.000 2.032 191 K HA -0.147 4.180 4.320 0.012 0.000 0.209 191 K C 1.346 177.958 176.600 0.021 0.000 1.048 191 K CA 1.762 58.056 56.287 0.013 0.000 0.927 191 K CB 0.020 32.527 32.500 0.012 0.000 0.712 191 K HN -0.011 nan 8.250 nan 0.000 0.441 192 D N 0.148 120.568 120.400 0.032 0.000 2.363 192 D HA -0.042 4.605 4.640 0.012 0.000 0.226 192 D C 0.271 176.626 176.300 0.092 0.000 1.020 192 D CA 0.356 54.389 54.000 0.055 0.000 0.892 192 D CB -0.020 40.816 40.800 0.061 0.000 0.900 192 D HN 0.042 nan 8.370 nan 0.000 0.531 193 R N 0.358 120.904 120.500 0.076 0.000 2.347 193 R HA 0.183 4.530 4.340 0.012 0.000 0.304 193 R C 0.564 176.968 176.300 0.174 0.000 1.072 193 R CA 0.112 56.282 56.100 0.117 0.000 0.980 193 R CB 0.489 30.761 30.300 -0.047 0.000 0.986 193 R HN -0.251 nan 8.270 nan 0.000 0.448 194 S N 4.204 120.120 115.700 0.360 0.000 2.556 194 S HA 0.054 4.531 4.470 0.012 0.000 0.216 194 S C 0.699 175.389 174.600 0.150 0.000 0.970 194 S CA -0.286 58.029 58.200 0.192 0.000 0.912 194 S CB 0.027 63.288 63.200 0.102 0.000 0.790 194 S HN 0.535 nan 8.310 nan 0.000 0.504 195 F N 2.367 122.198 119.950 -0.199 0.000 2.171 195 F HA -0.046 4.488 4.527 0.011 0.000 0.300 195 F C 2.349 177.800 175.800 -0.581 0.000 1.090 195 F CA 0.669 58.433 58.000 -0.394 0.000 1.293 195 F CB -0.982 37.736 39.000 -0.469 0.000 1.013 195 F HN 0.175 nan 8.300 nan 0.000 0.486 196 E N 0.601 120.595 120.200 -0.344 0.000 2.085 196 E HA -0.211 4.146 4.350 0.012 0.000 0.194 196 E C 2.329 178.724 176.600 -0.342 0.000 0.994 196 E CA 1.219 57.325 56.400 -0.490 0.000 0.801 196 E CB -0.476 28.932 29.700 -0.487 0.000 0.743 196 E HN 0.450 nan 8.360 nan 0.000 0.453 197 I N 0.158 120.616 120.570 -0.187 0.000 2.252 197 I HA -0.188 3.989 4.170 0.012 0.000 0.245 197 I C 1.927 178.019 176.117 -0.041 0.000 1.102 197 I CA 1.179 62.429 61.300 -0.083 0.000 1.385 197 I CB -0.003 37.969 38.000 -0.046 0.000 1.064 197 I HN 0.249 nan 8.210 nan 0.000 0.414 198 I N -1.959 118.558 120.570 -0.089 0.000 3.578 198 I HA -0.021 4.156 4.170 0.012 0.000 0.295 198 I C 1.943 178.018 176.117 -0.070 0.000 1.280 198 I CA 0.669 61.917 61.300 -0.087 0.000 1.347 198 I CB -0.853 37.060 38.000 -0.145 0.000 1.051 198 I HN 0.119 nan 8.210 nan 0.000 0.460 199 N N 2.109 120.772 118.700 -0.062 0.000 2.049 199 N HA -0.212 4.535 4.740 0.012 0.000 0.198 199 N C 1.802 177.360 175.510 0.079 0.000 1.030 199 N CA 2.317 55.380 53.050 0.021 0.000 0.870 199 N CB -0.226 38.343 38.487 0.137 0.000 1.045 199 N HN 0.379 nan 8.380 nan 0.000 0.434 200 V N 1.773 121.769 119.914 0.136 0.000 2.626 200 V HA -0.147 3.980 4.120 0.012 0.000 0.252 200 V C 2.368 178.484 176.094 0.036 0.000 1.067 200 V CA 0.852 63.210 62.300 0.098 0.000 1.081 200 V CB -0.295 31.614 31.823 0.143 0.000 0.686 200 V HN 0.296 nan 8.190 nan 0.000 0.468 201 L N -1.011 120.223 121.223 0.018 0.000 2.141 201 L HA -0.140 4.207 4.340 0.012 0.000 0.209 201 L C 2.282 179.140 176.870 -0.019 0.000 1.094 201 L CA 1.336 56.172 54.840 -0.007 0.000 0.763 201 L CB -0.508 41.537 42.059 -0.024 0.000 0.908 201 L HN 0.305 nan 8.230 nan 0.000 0.437 202 L N -0.774 120.434 121.223 -0.025 0.000 2.179 202 L HA -0.101 4.246 4.340 0.012 0.000 0.208 202 L C 2.717 179.575 176.870 -0.020 0.000 1.096 202 L CA 0.668 55.489 54.840 -0.031 0.000 0.779 202 L CB -0.415 41.618 42.059 -0.042 0.000 0.922 202 L HN 0.238 nan 8.230 nan 0.000 0.443 203 E N 0.517 120.711 120.200 -0.009 0.000 2.038 203 E HA -0.291 4.066 4.350 0.012 0.000 0.195 203 E C 2.217 178.807 176.600 -0.017 0.000 1.000 203 E CA 1.464 57.856 56.400 -0.013 0.000 0.803 203 E CB -0.504 29.189 29.700 -0.012 0.000 0.750 203 E HN 0.449 nan 8.360 nan 0.000 0.448 204 L N 1.767 122.982 121.223 -0.013 0.000 2.191 204 L HA -0.136 4.211 4.340 0.012 0.000 0.212 204 L C 1.308 178.168 176.870 -0.017 0.000 1.103 204 L CA 1.362 56.194 54.840 -0.014 0.000 0.769 204 L CB -0.156 41.897 42.059 -0.009 0.000 0.908 204 L HN -0.071 nan 8.230 nan 0.000 0.438 205 D N 0.840 121.229 120.400 -0.019 0.000 2.400 205 D HA -0.103 4.544 4.640 0.012 0.000 0.242 205 D C 0.469 176.756 176.300 -0.022 0.000 1.077 205 D CA 0.868 54.855 54.000 -0.021 0.000 0.943 205 D CB 0.018 40.804 40.800 -0.024 0.000 0.882 205 D HN 0.739 nan 8.370 nan 0.000 0.529 206 N N -1.455 117.231 118.700 -0.022 0.000 2.323 206 N HA -0.060 4.687 4.740 0.012 0.000 0.318 206 N C 0.304 175.799 175.510 -0.025 0.000 0.772 206 N CA -0.007 53.029 53.050 -0.024 0.000 0.619 206 N CB 0.940 39.411 38.487 -0.026 0.000 2.293 206 N HN -0.115 nan 8.380 nan 0.000 1.086 207 K N 1.139 121.523 120.400 -0.026 0.000 2.258 207 K HA 0.766 5.093 4.320 0.012 0.000 0.236 207 K C -0.391 176.189 176.600 -0.033 0.000 1.008 207 K CA -0.607 55.661 56.287 -0.032 0.000 0.869 207 K CB 2.251 34.729 32.500 -0.036 0.000 1.171 207 K HN 0.247 nan 8.250 nan 0.000 0.447 208 A N 2.681 125.476 122.820 -0.040 0.000 2.445 208 A HA 0.283 4.610 4.320 0.012 0.000 0.242 208 A C -1.956 175.592 177.584 -0.060 0.000 1.075 208 A CA -0.726 51.284 52.037 -0.046 0.000 0.777 208 A CB -0.635 18.334 19.000 -0.051 0.000 1.013 208 A HN 0.356 nan 8.150 nan 0.000 0.493 209 P HA 0.206 nan 4.420 nan 0.000 0.273 209 P C -0.543 176.663 177.300 -0.157 0.000 1.250 209 P CA -0.173 62.885 63.100 -0.070 0.000 0.793 209 P CB 0.479 32.159 31.700 -0.033 0.000 1.011 210 I N 1.599 122.007 120.570 -0.270 0.000 2.396 210 I HA 0.143 4.320 4.170 0.012 0.000 0.292 210 I C 0.916 176.721 176.117 -0.520 0.000 0.999 210 I CA -0.435 60.529 61.300 -0.560 0.000 1.310 210 I CB 0.069 37.380 38.000 -1.148 0.000 1.404 210 I HN 0.341 nan 8.210 nan 0.000 0.496 211 N N 5.742 124.218 118.700 -0.375 0.000 2.719 211 N HA 0.066 4.813 4.740 0.012 0.000 0.243 211 N C 0.543 175.964 175.510 -0.148 0.000 1.104 211 N CA -0.246 52.701 53.050 -0.171 0.000 0.981 211 N CB 0.115 38.555 38.487 -0.078 0.000 1.290 211 N HN 0.439 nan 8.380 nan 0.000 0.513 212 W N 2.377 123.706 121.300 0.048 0.000 2.421 212 W HA -0.031 4.636 4.660 0.011 0.000 0.270 212 W C 2.015 178.575 176.519 0.068 0.000 1.233 212 W CA 0.529 57.908 57.345 0.056 0.000 1.226 212 W CB -0.004 29.489 29.460 0.054 0.000 1.121 212 W HN 0.629 nan 8.180 nan 0.000 0.579 213 A N -0.044 122.969 122.820 0.321 0.000 2.067 213 A HA -0.212 4.115 4.320 0.012 0.000 0.219 213 A C 1.823 179.561 177.584 0.257 0.000 1.158 213 A CA 1.101 53.389 52.037 0.419 0.000 0.661 213 A CB -0.584 18.672 19.000 0.426 0.000 0.801 213 A HN 0.411 nan 8.150 nan 0.000 0.452 214 Q N -0.660 119.191 119.800 0.085 0.000 2.368 214 Q HA -0.134 4.213 4.340 0.012 0.000 0.210 214 Q C 1.889 177.784 176.000 -0.175 0.000 0.982 214 Q CA 0.904 56.700 55.803 -0.011 0.000 0.884 214 Q CB -0.318 28.385 28.738 -0.058 0.000 0.933 214 Q HN 0.713 nan 8.270 nan 0.000 0.460 215 G N -0.244 108.309 108.800 -0.412 0.000 2.511 215 G HA2 -0.075 3.892 3.960 0.012 0.000 0.217 215 G HA3 -0.075 3.892 3.960 0.012 0.000 0.217 215 G C 0.090 174.352 174.900 -1.064 0.000 1.133 215 G CA -0.260 44.211 45.100 -1.049 0.000 0.792 215 G HN 0.088 nan 8.290 nan 0.000 0.539 216 F N 1.286 120.964 119.950 -0.454 0.000 2.529 216 F HA 0.299 4.832 4.527 0.009 0.000 0.365 216 F C 0.615 176.050 175.800 -0.608 0.000 1.102 216 F CA -0.808 56.889 58.000 -0.504 0.000 1.271 216 F CB 0.801 39.432 39.000 -0.615 0.000 1.120 216 F HN -0.133 nan 8.300 nan 0.000 0.579 217 I N 4.672 125.052 120.570 -0.316 0.000 2.336 217 I HA 0.248 4.425 4.170 0.012 0.000 0.292 217 I C -0.331 175.620 176.117 -0.276 0.000 0.991 217 I CA -0.980 60.174 61.300 -0.243 0.000 1.227 217 I CB 0.414 38.332 38.000 -0.137 0.000 1.366 217 I HN 0.478 nan 8.210 nan 0.000 0.466 218 Y N 0.000 120.351 120.300 0.085 0.000 2.660 218 Y HA 0.000 4.555 4.550 0.008 0.000 0.201 218 Y CA 0.000 58.144 58.100 0.073 0.000 1.940 218 Y CB 0.000 38.495 38.460 0.058 0.000 1.050 218 Y HN 0.000 nan 8.280 nan 0.000 0.758