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 1rmt_1_B DATA FIRST_RESID 3 DATA SEQUENCE PSPLNPGTNV ARLAEQAPIH WVSVAQIENS LAGRPPMAVG FDIDDTVLFS DATA SEQUENCE SPGFWRGKKT FSPESEDYLK NPVFWEKMNN GWDEFSIPKE VARQLIDMHV DATA SEQUENCE RRGDAIFFVT GRSPTKTETV SKTLADNFHI PATNMNPVIF AGDKPGQNTK DATA SEQUENCE SQWLQDKNIR IFYGDSDNDI TAARDVGARG IRILRASNST YKPLPQAGAF DATA SEQUENCE GEEVIVNSEY 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.304 177.300 0.006 0.000 1.155 3 P CA 0.000 63.104 63.100 0.007 0.000 0.800 3 P CB 0.000 31.705 31.700 0.008 0.000 0.726 4 S N 0.826 116.530 115.700 0.006 0.000 4.237 4 S HA -0.063 4.407 4.470 0.000 0.000 0.446 4 S C -2.089 172.514 174.600 0.005 0.000 0.818 4 S CA -0.057 58.146 58.200 0.005 0.000 1.265 4 S CB -1.216 61.987 63.200 0.005 0.000 2.027 4 S HN 0.405 nan 8.310 nan 0.000 0.438 5 P HA 0.105 nan 4.420 nan 0.000 0.269 5 P C 1.123 178.425 177.300 0.003 0.000 1.217 5 P CA -0.613 62.489 63.100 0.004 0.000 0.783 5 P CB 0.442 32.144 31.700 0.003 0.000 0.898 6 L N 1.543 122.768 121.223 0.003 0.000 2.056 6 L HA -0.003 4.338 4.340 0.000 0.000 0.207 6 L C 0.373 177.244 176.870 0.002 0.000 1.078 6 L CA 1.857 56.699 54.840 0.002 0.000 0.749 6 L CB -0.357 41.703 42.059 0.002 0.000 0.901 6 L HN 0.326 nan 8.230 nan 0.000 0.433 7 N N 0.167 118.868 118.700 0.002 0.000 2.804 7 N HA 0.267 5.007 4.740 0.000 0.000 0.251 7 N C -1.794 173.717 175.510 0.002 0.000 1.250 7 N CA -0.596 52.455 53.050 0.001 0.000 0.820 7 N CB 0.981 39.468 38.487 0.001 0.000 1.156 7 N HN 0.251 nan 8.380 nan 0.000 0.512 8 P HA 0.045 nan 4.420 nan 0.000 0.225 8 P C 0.877 178.179 177.300 0.002 0.000 1.156 8 P CA 0.702 63.803 63.100 0.003 0.000 0.787 8 P CB 0.594 32.296 31.700 0.003 0.000 0.802 9 G N -0.703 108.098 108.800 0.002 0.000 2.692 9 G HA2 -0.091 3.870 3.960 0.000 0.000 0.248 9 G HA3 -0.091 3.870 3.960 0.000 0.000 0.248 9 G C -0.391 174.510 174.900 0.002 0.000 1.340 9 G CA 0.067 45.167 45.100 0.001 0.000 0.896 9 G HN 0.658 nan 8.290 nan 0.000 0.570 10 T N -1.312 113.244 114.554 0.002 0.000 2.658 10 T HA 0.609 4.960 4.350 0.000 0.000 0.305 10 T C -0.905 173.796 174.700 0.002 0.000 1.551 10 T CA 0.676 62.778 62.100 0.002 0.000 0.985 10 T CB 1.233 70.102 68.868 0.002 0.000 1.731 10 T HN 2.136 nan 8.240 nan 0.000 0.486 11 N N -0.682 118.020 118.700 0.003 0.000 2.732 11 N HA 0.485 5.225 4.740 0.000 0.000 0.259 11 N C 0.242 175.753 175.510 0.002 0.000 1.402 11 N CA -0.558 52.493 53.050 0.002 0.000 0.829 11 N CB 1.125 39.614 38.487 0.003 0.000 1.495 11 N HN 0.313 nan 8.380 nan 0.000 0.511 12 V N -0.180 119.735 119.914 0.002 0.000 2.809 12 V HA 0.037 4.157 4.120 0.000 0.000 0.256 12 V C 1.992 178.088 176.094 0.003 0.000 1.080 12 V CA 2.009 64.310 62.300 0.002 0.000 1.102 12 V CB -1.149 30.675 31.823 0.001 0.000 0.705 12 V HN 0.836 nan 8.190 nan 0.000 0.475 13 A N 0.360 123.182 122.820 0.004 0.000 1.877 13 A HA -0.249 4.071 4.320 0.000 0.000 0.216 13 A C 2.292 179.880 177.584 0.007 0.000 1.186 13 A CA 2.043 54.084 52.037 0.006 0.000 0.620 13 A CB -0.597 18.407 19.000 0.006 0.000 0.822 13 A HN 0.561 nan 8.150 nan 0.000 0.443 14 R N -0.237 120.267 120.500 0.007 0.000 2.081 14 R HA -0.017 4.323 4.340 0.000 0.000 0.235 14 R C 1.940 178.245 176.300 0.008 0.000 1.131 14 R CA 1.428 57.533 56.100 0.008 0.000 0.960 14 R CB -0.510 29.794 30.300 0.007 0.000 0.856 14 R HN 0.507 nan 8.270 nan 0.000 0.436 15 L N -0.256 120.970 121.223 0.005 0.000 2.079 15 L HA -0.114 4.226 4.340 0.000 0.000 0.210 15 L C 2.297 179.169 176.870 0.003 0.000 1.081 15 L CA 1.419 56.261 54.840 0.003 0.000 0.752 15 L CB -0.407 41.653 42.059 0.000 0.000 0.896 15 L HN 0.339 nan 8.230 nan 0.000 0.433 16 A N -1.173 121.649 122.820 0.005 0.000 2.275 16 A HA -0.005 4.315 4.320 0.000 0.000 0.212 16 A C 0.959 178.550 177.584 0.012 0.000 1.201 16 A CA -0.239 51.801 52.037 0.005 0.000 0.843 16 A CB -0.278 18.725 19.000 0.005 0.000 0.873 16 A HN 0.334 nan 8.150 nan 0.000 0.492 17 E N 1.306 121.516 120.200 0.015 0.000 2.415 17 E HA 0.094 4.445 4.350 0.000 0.000 0.263 17 E C -0.652 175.969 176.600 0.035 0.000 0.995 17 E CA 0.138 56.552 56.400 0.023 0.000 0.915 17 E CB 0.294 30.007 29.700 0.022 0.000 0.951 17 E HN 0.323 nan 8.360 nan 0.000 0.449 18 Q N 1.787 121.615 119.800 0.047 0.000 2.353 18 Q HA 0.451 4.791 4.340 0.000 0.000 0.268 18 Q C -0.799 175.254 176.000 0.088 0.000 1.045 18 Q CA -0.767 55.083 55.803 0.078 0.000 0.811 18 Q CB 2.018 30.809 28.738 0.087 0.000 1.305 18 Q HN 0.608 nan 8.270 nan 0.000 0.447 19 A N 3.816 126.707 122.820 0.119 0.000 2.425 19 A HA 0.449 4.769 4.320 0.000 0.000 0.249 19 A C -1.829 175.817 177.584 0.104 0.000 1.084 19 A CA -0.972 51.123 52.037 0.097 0.000 0.781 19 A CB -0.297 18.762 19.000 0.099 0.000 1.019 19 A HN 0.443 nan 8.150 nan 0.000 0.490 20 P HA 0.366 nan 4.420 nan 0.000 0.260 20 P C -0.986 176.311 177.300 -0.006 0.000 1.651 20 P CA 0.510 63.630 63.100 0.034 0.000 1.139 20 P CB -0.160 31.547 31.700 0.012 0.000 1.756 21 I N 1.649 122.212 120.570 -0.010 0.000 2.569 21 I HA 0.223 4.394 4.170 0.000 0.000 0.296 21 I C 0.594 176.627 176.117 -0.139 0.000 1.028 21 I CA -1.062 60.124 61.300 -0.189 0.000 1.082 21 I CB 2.339 40.060 38.000 -0.465 0.000 1.264 21 I HN 0.306 nan 8.210 nan 0.000 0.429 22 H N 5.639 124.563 119.070 -0.244 0.000 3.118 22 H HA 0.152 4.708 4.556 0.001 0.000 0.266 22 H C -1.142 174.086 175.328 -0.168 0.000 1.465 22 H CA -0.612 55.362 56.048 -0.124 0.000 1.460 22 H CB 0.284 29.999 29.762 -0.079 0.000 1.661 22 H HN 0.433 nan 8.280 nan 0.000 0.516 23 W N 5.108 126.541 121.300 0.222 0.000 2.218 23 W HA 0.309 4.969 4.660 0.000 0.000 0.326 23 W C -0.310 176.279 176.519 0.116 0.000 1.276 23 W CA -0.390 57.023 57.345 0.114 0.000 1.210 23 W CB 0.958 30.465 29.460 0.078 0.000 1.143 23 W HN 0.287 nan 8.180 nan 0.000 0.563 24 V N 0.105 120.195 119.914 0.293 0.000 3.078 24 V HA 0.795 4.915 4.120 0.000 0.000 0.311 24 V C -0.251 175.934 176.094 0.152 0.000 1.138 24 V CA -1.173 61.225 62.300 0.164 0.000 1.007 24 V CB 1.311 33.148 31.823 0.024 0.000 1.045 24 V HN 0.540 nan 8.190 nan 0.000 0.432 25 S N 1.066 116.828 115.700 0.103 0.000 2.681 25 S HA 0.607 5.077 4.470 0.000 0.000 0.299 25 S C 0.862 175.492 174.600 0.050 0.000 1.113 25 S CA -0.079 58.163 58.200 0.069 0.000 1.013 25 S CB 1.510 64.740 63.200 0.051 0.000 1.076 25 S HN 1.091 nan 8.310 nan 0.000 0.534 26 V N 1.488 121.420 119.914 0.029 0.000 2.332 26 V HA -0.196 3.924 4.120 0.000 0.000 0.248 26 V C 2.970 179.067 176.094 0.006 0.000 1.055 26 V CA 2.497 64.804 62.300 0.012 0.000 1.038 26 V CB -1.757 30.061 31.823 -0.010 0.000 0.651 26 V HN 1.009 nan 8.190 nan 0.000 0.450 27 A N -0.815 122.011 122.820 0.011 0.000 1.933 27 A HA -0.278 4.042 4.320 0.000 0.000 0.218 27 A C 2.185 179.779 177.584 0.017 0.000 1.175 27 A CA 1.896 53.938 52.037 0.009 0.000 0.628 27 A CB -0.442 18.567 19.000 0.014 0.000 0.814 27 A HN 0.636 nan 8.150 nan 0.000 0.444 28 Q N -0.545 119.274 119.800 0.032 0.000 2.119 28 Q HA -0.055 4.285 4.340 0.000 0.000 0.201 28 Q C 1.973 177.994 176.000 0.036 0.000 0.972 28 Q CA 1.407 57.235 55.803 0.042 0.000 0.847 28 Q CB -0.302 28.474 28.738 0.064 0.000 0.903 28 Q HN 0.745 nan 8.270 nan 0.000 0.433 29 I N 0.662 121.253 120.570 0.035 0.000 2.179 29 I HA -0.275 3.895 4.170 0.000 0.000 0.242 29 I C 2.445 178.571 176.117 0.016 0.000 1.088 29 I CA 1.223 62.546 61.300 0.037 0.000 1.357 29 I CB -0.242 37.805 38.000 0.077 0.000 1.051 29 I HN 0.272 nan 8.210 nan 0.000 0.409 30 E N 1.206 121.401 120.200 -0.009 0.000 2.085 30 E HA -0.290 4.060 4.350 0.000 0.000 0.194 30 E C 2.071 178.668 176.600 -0.005 0.000 0.994 30 E CA 1.432 57.814 56.400 -0.031 0.000 0.801 30 E CB -0.140 29.534 29.700 -0.044 0.000 0.743 30 E HN 0.417 nan 8.360 nan 0.000 0.453 31 N N 0.086 118.790 118.700 0.007 0.000 2.166 31 N HA -0.166 4.575 4.740 0.000 0.000 0.186 31 N C 1.917 177.438 175.510 0.019 0.000 1.019 31 N CA 1.570 54.629 53.050 0.014 0.000 0.856 31 N CB -0.076 38.423 38.487 0.020 0.000 0.993 31 N HN 0.184 nan 8.380 nan 0.000 0.426 32 S N 0.219 115.934 115.700 0.023 0.000 2.474 32 S HA -0.026 4.444 4.470 0.000 0.000 0.235 32 S C 1.798 176.411 174.600 0.023 0.000 0.997 32 S CA 0.513 58.729 58.200 0.026 0.000 0.949 32 S CB -0.264 62.953 63.200 0.029 0.000 0.766 32 S HN 0.360 nan 8.310 nan 0.000 0.517 33 L N 1.061 122.297 121.223 0.021 0.000 2.640 33 L HA 0.443 4.783 4.340 0.000 0.000 0.230 33 L C 1.140 178.022 176.870 0.021 0.000 1.123 33 L CA -0.186 54.669 54.840 0.025 0.000 0.900 33 L CB -0.403 41.677 42.059 0.036 0.000 1.146 33 L HN 0.295 nan 8.230 nan 0.000 0.484 34 A N 0.561 123.390 122.820 0.016 0.000 2.566 34 A HA 0.336 4.656 4.320 0.000 0.000 0.245 34 A C 1.511 179.104 177.584 0.016 0.000 1.056 34 A CA 0.955 53.000 52.037 0.014 0.000 0.757 34 A CB -0.335 18.673 19.000 0.013 0.000 0.979 34 A HN 0.637 nan 8.150 nan 0.000 0.508 35 G N 2.246 111.056 108.800 0.016 0.000 2.205 35 G HA2 -0.256 3.704 3.960 0.000 0.000 0.261 35 G HA3 -0.256 3.704 3.960 0.000 0.000 0.261 35 G C 0.413 175.324 174.900 0.019 0.000 0.980 35 G CA 0.514 45.624 45.100 0.017 0.000 0.632 35 G HN 0.948 nan 8.290 nan 0.000 0.533 36 R N 1.301 121.815 120.500 0.023 0.000 2.340 36 R HA 0.444 4.785 4.340 0.000 0.000 0.300 36 R C -2.147 174.173 176.300 0.033 0.000 1.069 36 R CA -1.444 54.672 56.100 0.027 0.000 0.984 36 R CB 0.613 30.931 30.300 0.031 0.000 1.003 36 R HN 0.172 nan 8.270 nan 0.000 0.459 37 P HA 0.117 nan 4.420 nan 0.000 0.273 37 P C -2.443 174.885 177.300 0.046 0.000 1.250 37 P CA -1.312 61.808 63.100 0.035 0.000 0.793 37 P CB -0.164 31.553 31.700 0.029 0.000 1.011 38 P HA 0.031 nan 4.420 nan 0.000 0.263 38 P C -0.329 177.010 177.300 0.064 0.000 1.175 38 P CA 0.946 64.084 63.100 0.063 0.000 0.761 38 P CB 0.006 31.739 31.700 0.055 0.000 0.794 39 M N 0.884 120.531 119.600 0.078 0.000 2.779 39 M HA 0.822 5.302 4.480 0.000 0.000 0.277 39 M C -1.450 174.905 176.300 0.092 0.000 1.284 39 M CA -1.384 53.959 55.300 0.072 0.000 0.801 39 M CB 1.953 34.586 32.600 0.055 0.000 1.712 39 M HN 0.157 nan 8.290 nan 0.000 0.453 40 A N 1.530 124.410 122.820 0.100 0.000 2.301 40 A HA 0.736 5.056 4.320 0.000 0.000 0.298 40 A C -0.260 177.368 177.584 0.073 0.000 1.185 40 A CA -0.506 51.633 52.037 0.169 0.000 0.830 40 A CB 0.457 19.586 19.000 0.215 0.000 1.112 40 A HN 1.235 nan 8.150 nan 0.000 0.508 41 V N -0.175 119.777 119.914 0.063 0.000 3.102 41 V HA 1.035 5.155 4.120 0.000 0.000 0.312 41 V C 0.076 176.177 176.094 0.011 0.000 1.135 41 V CA -0.118 62.124 62.300 -0.096 0.000 1.022 41 V CB 1.589 33.169 31.823 -0.405 0.000 1.056 41 V HN 1.513 nan 8.190 nan 0.000 0.436 42 G N 0.371 109.122 108.800 -0.081 0.000 2.619 42 G HA2 0.781 4.741 3.960 0.000 0.000 0.296 42 G HA3 0.781 4.741 3.960 0.000 0.000 0.296 42 G C -1.978 172.706 174.900 -0.360 0.000 1.334 42 G CA -0.704 44.446 45.100 0.083 0.000 0.934 42 G HN 0.666 nan 8.290 nan 0.000 0.476 43 F N 0.083 119.896 119.950 -0.228 0.000 2.547 43 F HA 0.346 4.872 4.527 -0.000 0.000 0.316 43 F C 0.204 175.895 175.800 -0.183 0.000 1.121 43 F CA -0.734 57.053 58.000 -0.354 0.000 0.911 43 F CB 2.513 41.391 39.000 -0.203 0.000 1.179 43 F HN 0.557 nan 8.300 nan 0.000 0.443 44 D N 1.910 122.191 120.400 -0.199 0.000 2.362 44 D HA 0.149 4.789 4.640 0.000 0.000 0.238 44 D C 0.728 177.174 176.300 0.244 0.000 1.212 44 D CA 0.395 54.490 54.000 0.157 0.000 0.902 44 D CB 0.848 41.707 40.800 0.098 0.000 1.180 44 D HN 0.469 nan 8.370 nan 0.000 0.445 45 I N -0.029 120.676 120.570 0.226 0.000 2.726 45 I HA 0.028 4.198 4.170 0.000 0.000 0.243 45 I C 0.333 176.560 176.117 0.184 0.000 1.082 45 I CA -0.002 61.414 61.300 0.194 0.000 1.447 45 I CB -0.155 37.925 38.000 0.133 0.000 1.250 45 I HN 0.334 nan 8.210 nan 0.000 0.453 46 D N 2.629 123.141 120.400 0.187 0.000 2.383 46 D HA 0.005 4.646 4.640 0.000 0.000 0.252 46 D C -0.127 176.273 176.300 0.166 0.000 1.166 46 D CA 0.547 54.651 54.000 0.173 0.000 0.879 46 D CB 0.957 41.836 40.800 0.131 0.000 1.164 46 D HN 0.216 nan 8.370 nan 0.000 0.462 47 D N 1.239 121.744 120.400 0.174 0.000 3.077 47 D HA -0.165 4.475 4.640 0.000 0.000 0.217 47 D C 0.937 177.343 176.300 0.176 0.000 1.162 47 D CA 1.300 55.420 54.000 0.200 0.000 0.943 47 D CB -0.797 40.113 40.800 0.184 0.000 1.122 47 D HN 0.404 nan 8.370 nan 0.000 0.413 48 T N -1.412 113.241 114.554 0.166 0.000 3.111 48 T HA 0.101 4.451 4.350 0.000 0.000 0.236 48 T C 1.954 176.737 174.700 0.139 0.000 0.984 48 T CA 1.181 63.368 62.100 0.145 0.000 1.195 48 T CB 0.472 69.424 68.868 0.140 0.000 0.929 48 T HN 0.168 nan 8.240 nan 0.000 0.431 49 V N -1.421 118.579 119.914 0.143 0.000 3.455 49 V HA 0.533 4.653 4.120 0.000 0.000 0.250 49 V C 0.237 176.488 176.094 0.262 0.000 1.230 49 V CA 0.006 62.367 62.300 0.101 0.000 1.105 49 V CB -0.127 31.625 31.823 -0.119 0.000 0.850 49 V HN 0.209 nan 8.190 nan 0.000 0.461 50 L N 0.808 122.174 121.223 0.239 0.000 2.362 50 L HA 0.522 4.862 4.340 0.000 0.000 0.275 50 L C -0.936 176.105 176.870 0.284 0.000 0.998 50 L CA -0.752 54.244 54.840 0.261 0.000 0.820 50 L CB 2.331 44.519 42.059 0.215 0.000 1.270 50 L HN 0.227 nan 8.230 nan 0.000 0.415 51 F N 2.644 122.698 119.950 0.173 0.000 2.509 51 F HA 0.103 4.631 4.527 0.001 0.000 0.350 51 F C 1.171 177.098 175.800 0.213 0.000 1.220 51 F CA -0.283 57.821 58.000 0.174 0.000 1.151 51 F CB 0.544 39.631 39.000 0.145 0.000 1.379 51 F HN 0.508 nan 8.300 nan 0.000 0.610 52 S N 0.555 116.224 115.700 -0.051 0.000 2.557 52 S HA 0.005 4.475 4.470 0.000 0.000 0.223 52 S C 1.805 176.499 174.600 0.156 0.000 0.969 52 S CA 0.201 58.489 58.200 0.146 0.000 0.927 52 S CB -0.028 63.399 63.200 0.378 0.000 0.806 52 S HN 0.507 nan 8.310 nan 0.000 0.489 53 S N 3.552 119.062 115.700 -0.316 0.000 2.402 53 S HA -0.020 4.450 4.470 0.000 0.000 0.233 53 S C -0.799 173.863 174.600 0.104 0.000 1.030 53 S CA 1.470 59.584 58.200 -0.143 0.000 1.003 53 S CB -1.268 61.642 63.200 -0.485 0.000 0.813 53 S HN 0.489 nan 8.310 nan 0.000 0.477 54 P HA -0.099 nan 4.420 nan 0.000 0.215 54 P C 1.701 179.078 177.300 0.128 0.000 1.157 54 P CA 1.448 64.644 63.100 0.160 0.000 0.874 54 P CB -0.403 31.406 31.700 0.181 0.000 0.790 55 G N -1.830 107.072 108.800 0.171 0.000 2.394 55 G HA2 -0.216 3.744 3.960 0.000 0.000 0.215 55 G HA3 -0.216 3.744 3.960 0.000 0.000 0.215 55 G C 1.236 176.346 174.900 0.350 0.000 1.165 55 G CA 0.267 45.481 45.100 0.190 0.000 0.784 55 G HN 0.164 nan 8.290 nan 0.000 0.535 56 F N -0.483 119.702 119.950 0.391 0.000 2.171 56 F HA 0.040 4.568 4.527 0.001 0.000 0.300 56 F C 2.403 178.293 175.800 0.150 0.000 1.090 56 F CA 0.971 59.209 58.000 0.397 0.000 1.293 56 F CB -0.228 38.969 39.000 0.329 0.000 1.013 56 F HN 0.261 nan 8.300 nan 0.000 0.486 57 W N 1.611 122.976 121.300 0.109 0.000 2.354 57 W HA -0.229 4.431 4.660 0.000 0.000 0.315 57 W C 2.586 179.020 176.519 -0.142 0.000 1.206 57 W CA 1.593 58.907 57.345 -0.051 0.000 1.290 57 W CB -0.492 28.952 29.460 -0.026 0.000 1.152 57 W HN -0.030 nan 8.180 nan 0.000 0.489 58 R N 0.630 121.008 120.500 -0.203 0.000 2.096 58 R HA -0.114 4.226 4.340 0.000 0.000 0.235 58 R C 2.444 178.611 176.300 -0.222 0.000 1.127 58 R CA 2.012 57.861 56.100 -0.419 0.000 0.968 58 R CB -0.982 28.932 30.300 -0.643 0.000 0.861 58 R HN 0.234 nan 8.270 nan 0.000 0.440 59 G N 1.086 109.943 108.800 0.095 0.000 2.421 59 G HA2 -0.339 3.621 3.960 0.000 0.000 0.216 59 G HA3 -0.339 3.621 3.960 0.000 0.000 0.216 59 G C 1.355 176.027 174.900 -0.381 0.000 1.171 59 G CA 1.068 46.318 45.100 0.249 0.000 0.775 59 G HN 0.320 nan 8.290 nan 0.000 0.543 60 K N 0.870 120.643 120.400 -1.044 0.000 2.001 60 K HA -0.098 4.222 4.320 0.000 0.000 0.214 60 K C 2.386 178.597 176.600 -0.649 0.000 1.050 60 K CA 1.807 57.371 56.287 -1.205 0.000 0.934 60 K CB -0.320 31.567 32.500 -1.023 0.000 0.718 60 K HN 0.264 nan 8.250 nan 0.000 0.443 61 K N -0.620 119.358 120.400 -0.703 0.000 2.147 61 K HA -0.081 4.239 4.320 0.000 0.000 0.205 61 K C 2.078 178.435 176.600 -0.404 0.000 1.049 61 K CA 1.787 57.721 56.287 -0.587 0.000 0.936 61 K CB -0.085 31.976 32.500 -0.731 0.000 0.722 61 K HN 0.278 nan 8.250 nan 0.000 0.446 62 T N -0.007 114.312 114.554 -0.391 0.000 2.894 62 T HA 0.012 4.362 4.350 0.000 0.000 0.258 62 T C 1.252 175.651 174.700 -0.502 0.000 1.043 62 T CA 0.981 62.795 62.100 -0.477 0.000 1.141 62 T CB -0.038 68.455 68.868 -0.626 0.000 0.873 62 T HN 0.074 nan 8.240 nan 0.000 0.449 63 F N 1.294 121.177 119.950 -0.112 0.000 2.717 63 F HA 0.301 4.829 4.527 0.001 0.000 0.297 63 F C 1.134 176.901 175.800 -0.056 0.000 1.113 63 F CA -0.349 57.619 58.000 -0.053 0.000 1.319 63 F CB 0.611 39.607 39.000 -0.007 0.000 1.097 63 F HN 0.055 nan 8.300 nan 0.000 0.595 64 S N -1.054 114.667 115.700 0.036 0.000 2.680 64 S HA 0.257 4.727 4.470 0.000 0.000 0.153 64 S C -2.444 172.106 174.600 -0.082 0.000 1.224 64 S CA -0.816 57.392 58.200 0.012 0.000 1.197 64 S CB 0.404 63.666 63.200 0.103 0.000 1.634 64 S HN -0.154 nan 8.310 nan 0.000 0.422 65 P HA 0.012 nan 4.420 nan 0.000 0.222 65 P C 0.534 177.782 177.300 -0.088 0.000 1.147 65 P CA 1.257 64.262 63.100 -0.158 0.000 0.790 65 P CB 0.040 31.645 31.700 -0.159 0.000 0.780 66 E N -0.832 119.342 120.200 -0.044 0.000 2.538 66 E HA 0.118 4.468 4.350 0.000 0.000 0.207 66 E C 0.652 177.259 176.600 0.011 0.000 1.002 66 E CA -0.170 56.222 56.400 -0.014 0.000 0.952 66 E CB 0.484 30.177 29.700 -0.010 0.000 1.031 66 E HN 0.258 nan 8.360 nan 0.000 0.476 67 S N -1.286 114.426 115.700 0.021 0.000 2.880 67 S HA 0.375 4.845 4.470 0.000 0.000 0.308 67 S C 0.039 174.697 174.600 0.097 0.000 1.195 67 S CA -0.803 57.428 58.200 0.053 0.000 0.866 67 S CB 1.040 64.271 63.200 0.051 0.000 1.254 67 S HN -0.130 nan 8.310 nan 0.000 0.571 68 E N 0.092 120.364 120.200 0.119 0.000 2.603 68 E HA 0.200 4.551 4.350 0.000 0.000 0.211 68 E C -0.261 176.412 176.600 0.121 0.000 0.995 68 E CA 0.084 56.589 56.400 0.176 0.000 0.990 68 E CB 0.187 29.957 29.700 0.117 0.000 1.036 68 E HN 0.529 nan 8.360 nan 0.000 0.475 69 D N 0.150 120.616 120.400 0.109 0.000 2.348 69 D HA -0.133 4.507 4.640 0.000 0.000 0.216 69 D C 1.744 178.054 176.300 0.018 0.000 0.970 69 D CA 0.402 54.434 54.000 0.053 0.000 0.889 69 D CB -0.285 40.553 40.800 0.062 0.000 0.912 69 D HN 0.476 nan 8.370 nan 0.000 0.524 70 Y N 0.029 120.254 120.300 -0.125 0.000 2.256 70 Y HA -0.131 4.419 4.550 0.000 0.000 0.288 70 Y C 1.808 177.451 175.900 -0.428 0.000 1.155 70 Y CA 0.808 58.724 58.100 -0.306 0.000 1.203 70 Y CB -0.798 37.401 38.460 -0.435 0.000 0.980 70 Y HN -0.089 nan 8.280 nan 0.000 0.530 71 L N 1.357 122.049 121.223 -0.885 0.000 2.465 71 L HA -0.079 4.261 4.340 0.000 0.000 0.224 71 L C 1.878 178.861 176.870 0.189 0.000 1.145 71 L CA 1.441 55.981 54.840 -0.500 0.000 0.834 71 L CB -0.344 41.466 42.059 -0.416 0.000 0.944 71 L HN 0.425 nan 8.230 nan 0.000 0.451 72 K N -1.886 118.569 120.400 0.091 0.000 2.387 72 K HA 0.111 4.431 4.320 0.000 0.000 0.203 72 K C 0.466 177.171 176.600 0.175 0.000 1.030 72 K CA -0.301 56.108 56.287 0.203 0.000 1.099 72 K CB 0.156 32.715 32.500 0.098 0.000 0.863 72 K HN -0.047 nan 8.250 nan 0.000 0.529 73 N N 3.038 121.789 118.700 0.085 0.000 2.408 73 N HA 0.108 4.848 4.740 0.000 0.000 0.257 73 N C -1.676 173.845 175.510 0.019 0.000 1.064 73 N CA -1.927 51.115 53.050 -0.013 0.000 0.952 73 N CB 1.435 39.822 38.487 -0.166 0.000 1.093 73 N HN -0.020 nan 8.380 nan 0.000 0.490 74 P HA -0.100 nan 4.420 nan 0.000 0.220 74 P C 1.303 178.559 177.300 -0.074 0.000 1.148 74 P CA 0.665 63.806 63.100 0.068 0.000 0.803 74 P CB 0.573 32.287 31.700 0.024 0.000 0.782 75 V N -0.341 119.452 119.914 -0.202 0.000 2.453 75 V HA -0.201 3.919 4.120 0.000 0.000 0.247 75 V C 2.423 178.166 176.094 -0.585 0.000 1.048 75 V CA 1.524 63.648 62.300 -0.293 0.000 1.049 75 V CB -1.481 30.252 31.823 -0.151 0.000 0.672 75 V HN -0.024 nan 8.190 nan 0.000 0.457 76 F N 0.297 119.578 119.950 -1.115 0.000 2.095 76 F HA -0.213 4.315 4.527 0.002 0.000 0.298 76 F C 2.016 177.338 175.800 -0.796 0.000 1.104 76 F CA 1.593 58.874 58.000 -1.199 0.000 1.232 76 F CB -0.559 37.741 39.000 -1.167 0.000 0.987 76 F HN 0.177 nan 8.300 nan 0.000 0.475 77 W N 0.949 121.881 121.300 -0.613 0.000 2.363 77 W HA -0.145 4.515 4.660 0.001 0.000 0.296 77 W C 2.437 178.644 176.519 -0.521 0.000 1.212 77 W CA 0.835 57.834 57.345 -0.577 0.000 1.260 77 W CB -0.362 28.941 29.460 -0.261 0.000 1.131 77 W HN -0.031 nan 8.180 nan 0.000 0.530 78 E N 0.782 120.836 120.200 -0.243 0.000 2.058 78 E HA -0.198 4.152 4.350 0.000 0.000 0.194 78 E C 1.961 178.323 176.600 -0.398 0.000 0.997 78 E CA 1.324 57.572 56.400 -0.254 0.000 0.801 78 E CB -0.495 29.083 29.700 -0.203 0.000 0.746 78 E HN 0.225 nan 8.360 nan 0.000 0.450 79 K N 0.235 120.237 120.400 -0.663 0.000 2.062 79 K HA -0.045 4.275 4.320 0.000 0.000 0.205 79 K C 2.104 178.096 176.600 -1.013 0.000 1.051 79 K CA 0.671 56.349 56.287 -1.016 0.000 0.941 79 K CB -0.457 31.038 32.500 -1.674 0.000 0.719 79 K HN 0.103 nan 8.250 nan 0.000 0.440 80 M N 1.761 120.757 119.600 -1.007 0.000 2.229 80 M HA -0.071 4.409 4.480 0.000 0.000 0.264 80 M C 0.808 176.983 176.300 -0.208 0.000 1.063 80 M CA 1.526 56.448 55.300 -0.631 0.000 1.114 80 M CB -0.142 31.766 32.600 -1.153 0.000 1.387 80 M HN 0.011 nan 8.290 nan 0.000 0.420 81 N N -0.359 118.244 118.700 -0.162 0.000 2.299 81 N HA 0.114 4.854 4.740 0.000 0.000 0.187 81 N C 0.043 175.542 175.510 -0.017 0.000 1.099 81 N CA 0.372 53.428 53.050 0.010 0.000 0.867 81 N CB 0.056 38.576 38.487 0.055 0.000 0.974 81 N HN 0.454 nan 8.380 nan 0.000 0.477 82 N N -0.782 117.868 118.700 -0.084 0.000 2.299 82 N HA 0.225 4.965 4.740 0.000 0.000 0.246 82 N C 0.558 176.060 175.510 -0.013 0.000 1.254 82 N CA 0.206 53.224 53.050 -0.053 0.000 0.879 82 N CB 1.971 40.407 38.487 -0.086 0.000 1.214 82 N HN 0.238 nan 8.380 nan 0.000 0.510 83 G N -0.596 108.230 108.800 0.043 0.000 3.827 83 G HA2 -0.107 3.854 3.960 0.000 0.000 0.218 83 G HA3 -0.107 3.854 3.960 0.000 0.000 0.218 83 G C 0.334 175.459 174.900 0.374 0.000 0.892 83 G CA -0.381 44.820 45.100 0.167 0.000 0.857 83 G HN 0.143 nan 8.290 nan 0.000 0.508 84 W N 2.542 123.889 121.300 0.078 0.000 2.525 84 W HA 0.236 4.898 4.660 0.003 0.000 0.259 84 W C 1.343 177.983 176.519 0.202 0.000 1.253 84 W CA 0.653 58.085 57.345 0.144 0.000 1.262 84 W CB -0.118 29.341 29.460 -0.001 0.000 1.122 84 W HN 0.194 nan 8.180 nan 0.000 0.607 85 D N 0.149 120.744 120.400 0.324 0.000 2.378 85 D HA -0.120 4.520 4.640 0.000 0.000 0.222 85 D C 1.566 177.958 176.300 0.154 0.000 0.980 85 D CA 0.784 54.919 54.000 0.224 0.000 0.907 85 D CB 0.005 40.896 40.800 0.151 0.000 0.899 85 D HN 0.170 nan 8.370 nan 0.000 0.527 86 E N -0.108 120.180 120.200 0.146 0.000 2.265 86 E HA -0.122 4.228 4.350 0.000 0.000 0.196 86 E C 1.296 177.754 176.600 -0.237 0.000 0.996 86 E CA 0.514 56.874 56.400 -0.067 0.000 0.832 86 E CB -0.241 29.378 29.700 -0.134 0.000 0.756 86 E HN 0.456 nan 8.360 nan 0.000 0.491 87 F N 0.210 120.194 119.950 0.057 0.000 2.695 87 F HA 0.148 4.675 4.527 -0.001 0.000 0.303 87 F C 0.906 176.762 175.800 0.093 0.000 1.091 87 F CA -0.170 57.858 58.000 0.047 0.000 1.300 87 F CB 0.424 39.420 39.000 -0.007 0.000 1.071 87 F HN -0.314 nan 8.300 nan 0.000 0.578 88 S N 1.200 117.044 115.700 0.241 0.000 2.580 88 S HA 0.423 4.893 4.470 0.000 0.000 0.274 88 S C -0.004 174.708 174.600 0.187 0.000 1.329 88 S CA -0.317 58.020 58.200 0.228 0.000 1.036 88 S CB 0.835 64.159 63.200 0.207 0.000 0.919 88 S HN 0.024 nan 8.310 nan 0.000 0.515 89 I N 4.071 124.801 120.570 0.267 0.000 2.328 89 I HA 0.291 4.461 4.170 0.000 0.000 0.287 89 I C -2.380 173.849 176.117 0.187 0.000 1.012 89 I CA -2.466 58.954 61.300 0.199 0.000 1.195 89 I CB 1.207 39.341 38.000 0.223 0.000 1.350 89 I HN 0.299 nan 8.210 nan 0.000 0.464 90 P HA 0.055 nan 4.420 nan 0.000 0.266 90 P C -0.898 176.522 177.300 0.200 0.000 1.195 90 P CA -0.144 63.017 63.100 0.102 0.000 0.768 90 P CB 0.457 32.005 31.700 -0.253 0.000 0.838 91 K N 2.227 122.809 120.400 0.303 0.000 2.201 91 K HA 0.074 4.394 4.320 0.000 0.000 0.278 91 K C 1.129 177.858 176.600 0.215 0.000 1.027 91 K CA -0.245 56.177 56.287 0.226 0.000 0.909 91 K CB 0.862 33.471 32.500 0.181 0.000 1.062 91 K HN 0.360 nan 8.250 nan 0.000 0.465 92 E N 2.802 123.103 120.200 0.168 0.000 2.097 92 E HA -0.197 4.153 4.350 0.000 0.000 0.196 92 E C 1.508 178.143 176.600 0.058 0.000 1.000 92 E CA 1.423 57.906 56.400 0.139 0.000 0.804 92 E CB -0.142 29.671 29.700 0.188 0.000 0.740 92 E HN 0.463 nan 8.360 nan 0.000 0.454 93 V N 0.188 120.087 119.914 -0.026 0.000 2.332 93 V HA -0.280 3.840 4.120 0.000 0.000 0.248 93 V C 2.139 178.208 176.094 -0.042 0.000 1.055 93 V CA 2.456 64.722 62.300 -0.057 0.000 1.038 93 V CB -0.722 31.049 31.823 -0.087 0.000 0.651 93 V HN 0.467 nan 8.190 nan 0.000 0.450 94 A N -0.189 122.612 122.820 -0.033 0.000 1.930 94 A HA -0.160 4.160 4.320 0.000 0.000 0.217 94 A C 2.255 179.717 177.584 -0.203 0.000 1.175 94 A CA 1.557 53.475 52.037 -0.199 0.000 0.627 94 A CB -0.562 18.237 19.000 -0.334 0.000 0.815 94 A HN 0.599 nan 8.150 nan 0.000 0.443 95 R N -0.436 120.128 120.500 0.106 0.000 2.096 95 R HA -0.203 4.137 4.340 0.000 0.000 0.240 95 R C 2.430 178.781 176.300 0.085 0.000 1.139 95 R CA 1.940 58.172 56.100 0.219 0.000 0.952 95 R CB -0.385 30.074 30.300 0.264 0.000 0.854 95 R HN 0.685 nan 8.270 nan 0.000 0.436 96 Q N 0.312 120.137 119.800 0.042 0.000 2.083 96 Q HA -0.060 4.280 4.340 0.000 0.000 0.198 96 Q C 2.312 178.305 176.000 -0.010 0.000 0.969 96 Q CA 0.993 56.808 55.803 0.019 0.000 0.838 96 Q CB -0.001 28.742 28.738 0.008 0.000 0.900 96 Q HN 0.350 nan 8.270 nan 0.000 0.436 97 L N 0.255 121.455 121.223 -0.038 0.000 2.046 97 L HA -0.194 4.147 4.340 0.000 0.000 0.208 97 L C 2.291 179.226 176.870 0.109 0.000 1.077 97 L CA 1.033 55.868 54.840 -0.009 0.000 0.747 97 L CB -0.323 41.687 42.059 -0.082 0.000 0.896 97 L HN 0.245 nan 8.230 nan 0.000 0.432 98 I N -0.322 120.238 120.570 -0.017 0.000 2.252 98 I HA -0.271 3.899 4.170 0.000 0.000 0.245 98 I C 2.070 178.223 176.117 0.061 0.000 1.102 98 I CA 1.080 62.363 61.300 -0.029 0.000 1.385 98 I CB -0.384 37.451 38.000 -0.275 0.000 1.064 98 I HN 0.245 nan 8.210 nan 0.000 0.414 99 D N 0.598 121.030 120.400 0.054 0.000 2.123 99 D HA -0.228 4.412 4.640 0.000 0.000 0.196 99 D C 2.082 178.401 176.300 0.032 0.000 0.992 99 D CA 1.213 55.251 54.000 0.063 0.000 0.833 99 D CB -0.284 40.555 40.800 0.065 0.000 0.954 99 D HN 0.227 nan 8.370 nan 0.000 0.455 100 M N 0.209 119.802 119.600 -0.011 0.000 2.132 100 M HA -0.164 4.316 4.480 0.000 0.000 0.263 100 M C 1.761 177.985 176.300 -0.126 0.000 1.065 100 M CA 1.623 56.866 55.300 -0.095 0.000 1.122 100 M CB -0.401 32.091 32.600 -0.179 0.000 1.365 100 M HN 0.114 nan 8.290 nan 0.000 0.411 101 H N -0.624 118.489 119.070 0.071 0.000 2.428 101 H HA -0.024 4.532 4.556 0.001 0.000 0.296 101 H C 2.298 177.661 175.328 0.058 0.000 1.062 101 H CA 1.518 57.616 56.048 0.083 0.000 1.350 101 H CB -0.331 29.515 29.762 0.139 0.000 1.403 101 H HN 0.276 nan 8.280 nan 0.000 0.533 102 V N 1.096 121.093 119.914 0.138 0.000 2.343 102 V HA -0.222 3.898 4.120 0.000 0.000 0.247 102 V C 2.592 178.723 176.094 0.062 0.000 1.051 102 V CA 1.417 63.770 62.300 0.090 0.000 1.036 102 V CB -0.356 31.514 31.823 0.079 0.000 0.654 102 V HN 0.320 nan 8.190 nan 0.000 0.451 103 R N -0.223 120.302 120.500 0.042 0.000 2.105 103 R HA -0.146 4.194 4.340 0.000 0.000 0.239 103 R C 2.443 178.759 176.300 0.027 0.000 1.135 103 R CA 1.469 57.584 56.100 0.024 0.000 0.967 103 R CB -0.299 30.004 30.300 0.004 0.000 0.861 103 R HN 0.471 nan 8.270 nan 0.000 0.442 104 R N -0.787 119.733 120.500 0.034 0.000 2.235 104 R HA -0.015 4.325 4.340 0.000 0.000 0.213 104 R C 1.125 177.463 176.300 0.064 0.000 1.059 104 R CA 0.686 56.815 56.100 0.048 0.000 0.997 104 R CB 0.182 30.523 30.300 0.067 0.000 0.884 104 R HN 0.449 nan 8.270 nan 0.000 0.462 105 G N 1.624 110.465 108.800 0.068 0.000 2.143 105 G HA2 -0.226 3.734 3.960 0.000 0.000 0.248 105 G HA3 -0.226 3.734 3.960 0.000 0.000 0.248 105 G C -0.495 174.449 174.900 0.074 0.000 0.991 105 G CA 0.140 45.277 45.100 0.062 0.000 0.689 105 G HN 0.269 nan 8.290 nan 0.000 0.522 106 D N 0.585 121.051 120.400 0.110 0.000 2.362 106 D HA 0.538 5.178 4.640 0.000 0.000 0.242 106 D C 0.874 177.211 176.300 0.061 0.000 1.132 106 D CA 0.797 54.864 54.000 0.113 0.000 0.907 106 D CB 1.108 42.023 40.800 0.192 0.000 1.195 106 D HN 0.679 nan 8.370 nan 0.000 0.429 107 A N 2.164 125.011 122.820 0.045 0.000 2.409 107 A HA 0.409 4.729 4.320 0.000 0.000 0.262 107 A C 0.154 177.681 177.584 -0.096 0.000 1.113 107 A CA -0.305 51.705 52.037 -0.045 0.000 0.790 107 A CB -0.017 19.011 19.000 0.047 0.000 1.046 107 A HN 0.517 nan 8.150 nan 0.000 0.496 108 I N 2.492 122.898 120.570 -0.273 0.000 2.362 108 I HA 0.401 4.571 4.170 0.000 0.000 0.289 108 I C -1.071 174.723 176.117 -0.538 0.000 0.994 108 I CA -0.122 61.022 61.300 -0.261 0.000 1.158 108 I CB 1.229 39.115 38.000 -0.190 0.000 1.315 108 I HN 0.551 nan 8.210 nan 0.000 0.451 109 F N 5.448 125.272 119.950 -0.211 0.000 2.508 109 F HA 0.547 5.073 4.527 -0.002 0.000 0.325 109 F C -0.471 175.120 175.800 -0.349 0.000 1.090 109 F CA -0.607 57.285 58.000 -0.181 0.000 0.945 109 F CB 1.579 40.544 39.000 -0.058 0.000 1.156 109 F HN 0.147 nan 8.300 nan 0.000 0.463 110 F N 2.145 122.234 119.950 0.232 0.000 2.426 110 F HA 0.640 5.167 4.527 -0.001 0.000 0.348 110 F C -0.556 175.294 175.800 0.082 0.000 1.124 110 F CA -1.091 57.001 58.000 0.153 0.000 1.008 110 F CB 1.654 40.670 39.000 0.027 0.000 1.139 110 F HN -0.010 nan 8.300 nan 0.000 0.452 111 V N 2.517 122.606 119.914 0.292 0.000 2.443 111 V HA 0.550 4.670 4.120 0.000 0.000 0.293 111 V C -0.254 175.921 176.094 0.135 0.000 1.021 111 V CA -0.517 61.859 62.300 0.126 0.000 0.848 111 V CB 1.758 33.661 31.823 0.132 0.000 0.998 111 V HN 0.797 nan 8.190 nan 0.000 0.424 112 T N 2.714 117.233 114.554 -0.059 0.000 2.887 112 T HA 0.597 4.947 4.350 0.000 0.000 0.288 112 T C 0.970 175.648 174.700 -0.035 0.000 1.021 112 T CA 0.339 62.407 62.100 -0.053 0.000 1.000 112 T CB 1.813 70.553 68.868 -0.213 0.000 1.034 112 T HN 0.800 nan 8.240 nan 0.000 0.467 113 G N 2.476 111.306 108.800 0.051 0.000 3.042 113 G HA2 0.136 4.096 3.960 0.000 0.000 0.212 113 G HA3 0.136 4.096 3.960 0.000 0.000 0.212 113 G C 0.606 175.516 174.900 0.016 0.000 1.166 113 G CA -0.281 44.853 45.100 0.056 0.000 0.767 113 G HN 0.664 nan 8.290 nan 0.000 0.546 114 R N 0.948 121.462 120.500 0.022 0.000 2.697 114 R HA 0.133 4.473 4.340 0.000 0.000 0.265 114 R C 0.112 176.164 176.300 -0.413 0.000 1.009 114 R CA 0.076 56.070 56.100 -0.177 0.000 1.099 114 R CB 0.375 30.760 30.300 0.141 0.000 0.965 114 R HN 0.104 nan 8.270 nan 0.000 0.428 115 S N 4.026 118.932 115.700 -1.323 0.000 2.562 115 S HA 0.143 4.613 4.470 0.000 0.000 0.281 115 S C -1.881 172.338 174.600 -0.635 0.000 1.333 115 S CA -0.951 56.674 58.200 -0.958 0.000 1.052 115 S CB 0.777 63.144 63.200 -1.388 0.000 0.884 115 S HN 0.449 nan 8.310 nan 0.000 0.506 116 P HA 0.258 nan 4.420 nan 0.000 0.277 116 P C -0.667 176.322 177.300 -0.519 0.000 1.240 116 P CA -0.415 62.239 63.100 -0.743 0.000 0.798 116 P CB 0.744 32.135 31.700 -0.516 0.000 0.979 117 T N -1.923 112.291 114.554 -0.568 0.000 2.916 117 T HA 0.382 4.733 4.350 0.000 0.000 0.292 117 T C 1.005 175.532 174.700 -0.288 0.000 1.055 117 T CA -0.922 60.987 62.100 -0.318 0.000 1.009 117 T CB 1.861 70.594 68.868 -0.224 0.000 1.118 117 T HN 0.188 nan 8.240 nan 0.000 0.497 118 K N 0.540 120.832 120.400 -0.180 0.000 2.147 118 K HA 0.013 4.333 4.320 0.000 0.000 0.205 118 K C 1.093 177.623 176.600 -0.117 0.000 1.049 118 K CA 1.316 57.522 56.287 -0.134 0.000 0.936 118 K CB -0.156 32.290 32.500 -0.090 0.000 0.722 118 K HN 0.862 nan 8.250 nan 0.000 0.446 119 T N 0.038 114.524 114.554 -0.113 0.000 2.885 119 T HA 0.475 4.826 4.350 0.000 0.000 0.285 119 T C -0.933 173.711 174.700 -0.092 0.000 1.019 119 T CA -1.056 60.995 62.100 -0.082 0.000 1.010 119 T CB 2.083 70.917 68.868 -0.057 0.000 1.022 119 T HN 0.118 nan 8.240 nan 0.000 0.466 120 E N -0.326 119.847 120.200 -0.044 0.000 2.363 120 E HA 0.481 4.831 4.350 0.000 0.000 0.281 120 E C -0.029 176.589 176.600 0.031 0.000 0.953 120 E CA -0.947 55.455 56.400 0.004 0.000 0.778 120 E CB 1.123 30.860 29.700 0.063 0.000 1.220 120 E HN 0.612 nan 8.360 nan 0.000 0.431 121 T N -1.216 113.359 114.554 0.034 0.000 3.085 121 T HA 0.163 4.513 4.350 0.000 0.000 0.264 121 T C 1.157 175.874 174.700 0.028 0.000 1.019 121 T CA 0.320 62.435 62.100 0.025 0.000 0.910 121 T CB -0.098 68.781 68.868 0.017 0.000 1.059 121 T HN 0.232 nan 8.240 nan 0.000 0.542 122 V N 1.825 121.772 119.914 0.056 0.000 2.358 122 V HA -0.160 3.961 4.120 0.000 0.000 0.246 122 V C 2.901 178.971 176.094 -0.039 0.000 1.047 122 V CA 2.078 64.395 62.300 0.029 0.000 1.035 122 V CB -1.040 30.830 31.823 0.078 0.000 0.658 122 V HN 0.520 nan 8.190 nan 0.000 0.452 123 S N -0.280 115.414 115.700 -0.010 0.000 2.365 123 S HA -0.301 4.169 4.470 0.000 0.000 0.225 123 S C 2.028 176.598 174.600 -0.049 0.000 1.039 123 S CA 2.153 60.328 58.200 -0.041 0.000 1.033 123 S CB -0.355 62.858 63.200 0.021 0.000 0.887 123 S HN 0.639 nan 8.310 nan 0.000 0.447 124 K N 0.673 121.059 120.400 -0.023 0.000 2.057 124 K HA -0.103 4.217 4.320 0.000 0.000 0.207 124 K C 2.069 178.639 176.600 -0.051 0.000 1.049 124 K CA 1.623 57.894 56.287 -0.026 0.000 0.931 124 K CB -0.366 32.127 32.500 -0.012 0.000 0.714 124 K HN 0.256 nan 8.250 nan 0.000 0.440 125 T N 1.820 116.340 114.554 -0.056 0.000 2.720 125 T HA -0.121 4.229 4.350 0.000 0.000 0.268 125 T C 1.761 176.386 174.700 -0.124 0.000 1.037 125 T CA 1.360 63.411 62.100 -0.082 0.000 1.144 125 T CB -0.104 68.733 68.868 -0.052 0.000 0.864 125 T HN 0.158 nan 8.240 nan 0.000 0.444 126 L N 0.569 121.714 121.223 -0.131 0.000 2.027 126 L HA -0.033 4.307 4.340 0.000 0.000 0.206 126 L C 3.072 179.926 176.870 -0.026 0.000 1.074 126 L CA 1.232 55.999 54.840 -0.123 0.000 0.745 126 L CB -0.677 41.092 42.059 -0.484 0.000 0.898 126 L HN 0.225 nan 8.230 nan 0.000 0.433 127 A N -0.183 122.611 122.820 -0.043 0.000 1.933 127 A HA -0.228 4.092 4.320 0.000 0.000 0.218 127 A C 1.901 179.466 177.584 -0.032 0.000 1.175 127 A CA 2.051 54.093 52.037 0.007 0.000 0.628 127 A CB -0.492 18.515 19.000 0.012 0.000 0.814 127 A HN 0.361 nan 8.150 nan 0.000 0.444 128 D N -0.098 120.253 120.400 -0.080 0.000 2.103 128 D HA -0.094 4.546 4.640 0.000 0.000 0.199 128 D C 1.755 177.895 176.300 -0.267 0.000 0.978 128 D CA 1.003 54.938 54.000 -0.109 0.000 0.829 128 D CB -0.433 40.314 40.800 -0.088 0.000 0.981 128 D HN 0.404 nan 8.370 nan 0.000 0.464 129 N N -0.238 118.240 118.700 -0.369 0.000 2.244 129 N HA -0.087 4.653 4.740 0.000 0.000 0.183 129 N C 0.950 175.881 175.510 -0.964 0.000 1.016 129 N CA 0.642 53.307 53.050 -0.640 0.000 0.866 129 N CB -0.024 38.034 38.487 -0.714 0.000 0.980 129 N HN 0.174 nan 8.380 nan 0.000 0.430 130 F N -0.156 119.530 119.950 -0.439 0.000 2.664 130 F HA 0.190 4.717 4.527 -0.001 0.000 0.303 130 F C 0.070 175.716 175.800 -0.256 0.000 1.092 130 F CA -0.310 57.481 58.000 -0.350 0.000 1.305 130 F CB -0.548 38.355 39.000 -0.162 0.000 1.054 130 F HN 0.040 nan 8.300 nan 0.000 0.565 131 H N -0.725 118.401 119.070 0.095 0.000 2.756 131 H HA -0.171 4.385 4.556 0.000 0.000 0.315 131 H C -0.201 175.173 175.328 0.076 0.000 1.210 131 H CA 0.109 56.194 56.048 0.061 0.000 1.150 131 H CB -2.327 27.462 29.762 0.044 0.000 1.463 131 H HN 0.220 nan 8.280 nan 0.000 0.427 132 I N 1.446 122.098 120.570 0.136 0.000 2.337 132 I HA 0.227 4.397 4.170 0.000 0.000 0.291 132 I C -1.646 174.520 176.117 0.082 0.000 1.046 132 I CA -1.879 59.489 61.300 0.113 0.000 1.324 132 I CB 0.738 38.809 38.000 0.118 0.000 1.409 132 I HN -0.019 nan 8.210 nan 0.000 0.494 133 P HA 0.082 nan 4.420 nan 0.000 0.270 133 P C 0.553 177.872 177.300 0.032 0.000 1.223 133 P CA -0.185 62.944 63.100 0.049 0.000 0.785 133 P CB 0.864 32.590 31.700 0.043 0.000 0.923 134 A N 1.199 124.034 122.820 0.025 0.000 1.908 134 A HA -0.191 4.129 4.320 0.000 0.000 0.218 134 A C 2.260 179.846 177.584 0.003 0.000 1.181 134 A CA 2.476 54.522 52.037 0.015 0.000 0.627 134 A CB -1.818 17.191 19.000 0.015 0.000 0.818 134 A HN 0.577 nan 8.150 nan 0.000 0.445 135 T N -0.167 114.391 114.554 0.006 0.000 2.867 135 T HA -0.113 4.237 4.350 0.000 0.000 0.268 135 T C 1.687 176.375 174.700 -0.021 0.000 1.057 135 T CA 1.661 63.761 62.100 -0.001 0.000 1.136 135 T CB -0.566 68.308 68.868 0.010 0.000 0.874 135 T HN 0.621 nan 8.240 nan 0.000 0.466 136 N N 0.185 118.876 118.700 -0.016 0.000 2.376 136 N HA 0.055 4.795 4.740 0.000 0.000 0.177 136 N C 0.678 176.129 175.510 -0.099 0.000 1.024 136 N CA 0.217 53.242 53.050 -0.042 0.000 0.893 136 N CB -0.110 38.377 38.487 0.000 0.000 0.980 136 N HN 0.383 nan 8.380 nan 0.000 0.439 137 M N 1.767 121.333 119.600 -0.056 0.000 2.233 137 M HA 0.150 4.631 4.480 0.000 0.000 0.350 137 M C -0.785 175.444 176.300 -0.118 0.000 1.176 137 M CA 0.072 55.346 55.300 -0.043 0.000 1.150 137 M CB 0.477 33.091 32.600 0.023 0.000 1.530 137 M HN -0.044 nan 8.290 nan 0.000 0.459 138 N N 4.109 122.725 118.700 -0.140 0.000 2.242 138 N HA 0.526 5.266 4.740 0.000 0.000 0.292 138 N C -2.839 172.683 175.510 0.020 0.000 1.125 138 N CA -1.234 51.729 53.050 -0.146 0.000 0.783 138 N CB 1.736 39.937 38.487 -0.477 0.000 1.558 138 N HN 0.407 nan 8.380 nan 0.000 0.472 139 P HA 0.036 nan 4.420 nan 0.000 0.268 139 P C -0.010 177.347 177.300 0.096 0.000 1.205 139 P CA -0.199 62.946 63.100 0.074 0.000 0.771 139 P CB 0.586 32.325 31.700 0.065 0.000 0.858 140 V N 4.436 124.408 119.914 0.097 0.000 2.644 140 V HA -0.097 4.023 4.120 0.000 0.000 0.305 140 V C 0.884 176.954 176.094 -0.041 0.000 1.053 140 V CA 0.764 63.081 62.300 0.028 0.000 1.186 140 V CB -0.482 31.286 31.823 -0.091 0.000 0.895 140 V HN 0.345 nan 8.190 nan 0.000 0.490 141 I N 5.826 126.294 120.570 -0.170 0.000 2.315 141 I HA 0.325 4.495 4.170 0.000 0.000 0.291 141 I C -0.417 175.489 176.117 -0.352 0.000 1.006 141 I CA -0.038 61.064 61.300 -0.330 0.000 1.265 141 I CB 0.779 38.380 38.000 -0.666 0.000 1.387 141 I HN 0.421 nan 8.210 nan 0.000 0.475 142 F N 5.779 125.630 119.950 -0.164 0.000 2.375 142 F HA 0.519 5.048 4.527 0.003 0.000 0.362 142 F C 0.738 176.522 175.800 -0.026 0.000 1.129 142 F CA -0.374 57.576 58.000 -0.083 0.000 1.154 142 F CB 0.862 39.810 39.000 -0.086 0.000 1.205 142 F HN 0.449 nan 8.300 nan 0.000 0.513 143 A N 2.669 125.548 122.820 0.099 0.000 2.306 143 A HA 0.960 5.280 4.320 0.000 0.000 0.330 143 A C 0.233 177.903 177.584 0.144 0.000 1.146 143 A CA 0.120 52.280 52.037 0.206 0.000 0.827 143 A CB 1.108 20.231 19.000 0.206 0.000 1.178 143 A HN 0.934 nan 8.150 nan 0.000 0.490 144 G N -0.390 108.494 108.800 0.141 0.000 2.360 144 G HA2 0.371 4.331 3.960 0.000 0.000 0.276 144 G HA3 0.371 4.331 3.960 0.000 0.000 0.276 144 G C -0.883 174.046 174.900 0.047 0.000 1.256 144 G CA 0.064 45.208 45.100 0.072 0.000 0.890 144 G HN 0.406 nan 8.290 nan 0.000 0.486 145 D N 0.199 120.613 120.400 0.024 0.000 2.407 145 D HA 0.152 4.792 4.640 0.000 0.000 0.208 145 D C 0.794 177.096 176.300 0.003 0.000 1.083 145 D CA 0.303 54.307 54.000 0.007 0.000 0.844 145 D CB 0.717 41.520 40.800 0.004 0.000 0.967 145 D HN 0.259 nan 8.370 nan 0.000 0.506 146 K N 1.560 121.963 120.400 0.005 0.000 2.230 146 K HA 0.187 4.508 4.320 0.000 0.000 0.253 146 K C -2.452 174.147 176.600 -0.002 0.000 1.008 146 K CA -1.257 55.028 56.287 -0.003 0.000 0.910 146 K CB 0.026 32.518 32.500 -0.013 0.000 0.994 146 K HN -0.172 nan 8.250 nan 0.000 0.495 147 P HA -0.078 nan 4.420 nan 0.000 0.262 147 P C 0.448 177.747 177.300 -0.001 0.000 1.182 147 P CA 1.047 64.143 63.100 -0.007 0.000 0.761 147 P CB 0.433 32.127 31.700 -0.010 0.000 0.795 148 G N 1.610 110.411 108.800 0.002 0.000 2.195 148 G HA2 -0.226 3.735 3.960 0.000 0.000 0.246 148 G HA3 -0.226 3.735 3.960 0.000 0.000 0.246 148 G C 0.083 175.011 174.900 0.046 0.000 0.984 148 G CA -0.295 44.815 45.100 0.016 0.000 0.633 148 G HN 0.575 nan 8.290 nan 0.000 0.525 149 Q N 0.069 119.896 119.800 0.046 0.000 2.215 149 Q HA 0.565 4.905 4.340 0.000 0.000 0.256 149 Q C -0.202 175.818 176.000 0.034 0.000 0.972 149 Q CA -0.522 55.343 55.803 0.103 0.000 0.889 149 Q CB 1.001 29.801 28.738 0.103 0.000 1.281 149 Q HN 0.505 nan 8.270 nan 0.000 0.456 150 N N -0.187 118.541 118.700 0.047 0.000 2.384 150 N HA 0.324 5.064 4.740 0.000 0.000 0.301 150 N C -0.623 174.870 175.510 -0.028 0.000 1.133 150 N CA -0.548 52.378 53.050 -0.206 0.000 0.853 150 N CB 1.483 39.485 38.487 -0.808 0.000 1.241 150 N HN 0.546 nan 8.380 nan 0.000 0.502 151 T N -2.025 112.480 114.554 -0.081 0.000 2.788 151 T HA 0.095 4.445 4.350 0.000 0.000 0.287 151 T C 1.201 175.945 174.700 0.073 0.000 1.007 151 T CA -0.349 61.755 62.100 0.007 0.000 1.005 151 T CB 1.160 70.001 68.868 -0.044 0.000 1.012 151 T HN 0.538 nan 8.240 nan 0.000 0.530 152 K N 0.383 120.817 120.400 0.056 0.000 2.044 152 K HA -0.150 4.171 4.320 0.000 0.000 0.210 152 K C 2.468 179.004 176.600 -0.106 0.000 1.049 152 K CA 1.839 58.120 56.287 -0.009 0.000 0.927 152 K CB -0.607 31.829 32.500 -0.105 0.000 0.713 152 K HN 0.578 nan 8.250 nan 0.000 0.443 153 S N 0.787 116.406 115.700 -0.134 0.000 2.382 153 S HA -0.164 4.306 4.470 0.000 0.000 0.228 153 S C 1.883 176.393 174.600 -0.151 0.000 1.027 153 S CA 1.325 59.427 58.200 -0.164 0.000 0.991 153 S CB -0.216 62.900 63.200 -0.141 0.000 0.823 153 S HN 0.395 nan 8.310 nan 0.000 0.469 154 Q N -0.450 119.253 119.800 -0.161 0.000 2.124 154 Q HA -0.115 4.226 4.340 0.000 0.000 0.202 154 Q C 1.848 177.691 176.000 -0.261 0.000 0.977 154 Q CA 1.454 57.112 55.803 -0.240 0.000 0.850 154 Q CB -0.197 28.345 28.738 -0.326 0.000 0.901 154 Q HN 0.651 nan 8.270 nan 0.000 0.429 155 W N 0.566 121.767 121.300 -0.165 0.000 2.388 155 W HA -0.080 4.578 4.660 -0.004 0.000 0.294 155 W C 1.822 178.188 176.519 -0.255 0.000 1.212 155 W CA 0.380 57.611 57.345 -0.190 0.000 1.271 155 W CB -0.040 29.319 29.460 -0.168 0.000 1.126 155 W HN 0.101 nan 8.180 nan 0.000 0.535 156 L N -0.012 121.174 121.223 -0.063 0.000 2.042 156 L HA -0.280 4.060 4.340 0.000 0.000 0.210 156 L C 2.432 179.218 176.870 -0.139 0.000 1.076 156 L CA 1.403 56.145 54.840 -0.164 0.000 0.749 156 L CB -1.095 40.817 42.059 -0.244 0.000 0.893 156 L HN 0.139 nan 8.230 nan 0.000 0.432 157 Q N -0.450 119.271 119.800 -0.132 0.000 2.046 157 Q HA -0.234 4.106 4.340 0.000 0.000 0.200 157 Q C 1.994 177.926 176.000 -0.113 0.000 0.975 157 Q CA 1.669 57.399 55.803 -0.122 0.000 0.836 157 Q CB -0.192 28.469 28.738 -0.129 0.000 0.896 157 Q HN 0.499 nan 8.270 nan 0.000 0.428 158 D N 0.440 120.767 120.400 -0.122 0.000 2.144 158 D HA -0.160 4.481 4.640 0.000 0.000 0.199 158 D C 1.100 177.358 176.300 -0.069 0.000 0.984 158 D CA 0.910 54.849 54.000 -0.102 0.000 0.834 158 D CB 0.332 41.041 40.800 -0.151 0.000 0.955 158 D HN 0.003 nan 8.370 nan 0.000 0.465 159 K N 0.733 121.061 120.400 -0.121 0.000 2.387 159 K HA -0.006 4.314 4.320 0.000 0.000 0.198 159 K C 0.520 177.014 176.600 -0.177 0.000 1.022 159 K CA -0.243 55.896 56.287 -0.246 0.000 1.128 159 K CB -0.285 31.790 32.500 -0.709 0.000 0.853 159 K HN 0.066 nan 8.250 nan 0.000 0.523 160 N N 1.554 120.185 118.700 -0.116 0.000 2.714 160 N HA -0.212 4.528 4.740 0.000 0.000 0.252 160 N C -0.842 174.623 175.510 -0.075 0.000 1.014 160 N CA 0.265 53.269 53.050 -0.078 0.000 0.735 160 N CB -1.651 36.812 38.487 -0.039 0.000 0.924 160 N HN 0.276 nan 8.380 nan 0.000 0.540 161 I N 0.814 121.315 120.570 -0.114 0.000 2.533 161 I HA 0.008 4.179 4.170 0.000 0.000 0.284 161 I C 1.643 177.714 176.117 -0.077 0.000 1.109 161 I CA -0.297 60.951 61.300 -0.086 0.000 1.412 161 I CB 0.705 38.642 38.000 -0.106 0.000 1.396 161 I HN 0.093 nan 8.210 nan 0.000 0.543 162 R N 6.031 126.492 120.500 -0.065 0.000 2.237 162 R HA 0.403 4.743 4.340 0.000 0.000 0.195 162 R C 0.020 176.255 176.300 -0.109 0.000 0.956 162 R CA 0.511 56.569 56.100 -0.071 0.000 1.029 162 R CB 0.039 30.313 30.300 -0.043 0.000 0.972 162 R HN 0.493 nan 8.270 nan 0.000 0.493 163 I N 0.309 120.781 120.570 -0.163 0.000 2.533 163 I HA 0.302 4.472 4.170 0.000 0.000 0.290 163 I C -1.329 174.590 176.117 -0.330 0.000 1.056 163 I CA -1.021 60.097 61.300 -0.304 0.000 1.057 163 I CB 2.514 40.263 38.000 -0.419 0.000 1.240 163 I HN -0.230 nan 8.210 nan 0.000 0.423 164 F N 6.432 126.066 119.950 -0.527 0.000 2.507 164 F HA 0.540 5.067 4.527 -0.000 0.000 0.328 164 F C -1.245 174.246 175.800 -0.515 0.000 1.136 164 F CA -0.721 57.006 58.000 -0.455 0.000 0.930 164 F CB 1.054 39.905 39.000 -0.248 0.000 1.166 164 F HN 0.198 nan 8.300 nan 0.000 0.436 165 Y N 3.731 123.464 120.300 -0.946 0.000 2.320 165 Y HA 0.690 5.240 4.550 -0.000 0.000 0.334 165 Y C 0.665 176.157 175.900 -0.681 0.000 1.055 165 Y CA -0.492 57.200 58.100 -0.680 0.000 1.143 165 Y CB 1.643 39.699 38.460 -0.674 0.000 1.193 165 Y HN 0.761 nan 8.280 nan 0.000 0.477 166 G N 1.224 109.927 108.800 -0.163 0.000 2.576 166 G HA2 0.220 4.180 3.960 0.000 0.000 0.290 166 G HA3 0.220 4.180 3.960 0.000 0.000 0.290 166 G C -0.745 174.176 174.900 0.035 0.000 1.442 166 G CA -0.713 44.346 45.100 -0.068 0.000 0.792 166 G HN 0.525 nan 8.290 nan 0.000 0.491 167 D N -1.062 119.378 120.400 0.067 0.000 2.366 167 D HA 0.105 4.745 4.640 0.000 0.000 0.205 167 D C 0.750 177.082 176.300 0.053 0.000 1.022 167 D CA 0.253 54.291 54.000 0.064 0.000 0.868 167 D CB 0.509 41.352 40.800 0.072 0.000 0.953 167 D HN 0.172 nan 8.370 nan 0.000 0.514 168 S N 0.744 116.489 115.700 0.074 0.000 2.617 168 S HA 0.152 4.622 4.470 0.000 0.000 0.283 168 S C 0.415 175.082 174.600 0.111 0.000 1.189 168 S CA -0.654 57.583 58.200 0.062 0.000 1.036 168 S CB 2.110 65.360 63.200 0.083 0.000 1.014 168 S HN -0.043 nan 8.310 nan 0.000 0.522 169 D N 2.099 122.579 120.400 0.134 0.000 2.149 169 D HA -0.147 4.493 4.640 0.000 0.000 0.198 169 D C 1.817 178.187 176.300 0.116 0.000 0.990 169 D CA 1.149 55.302 54.000 0.255 0.000 0.839 169 D CB -0.324 40.672 40.800 0.327 0.000 0.948 169 D HN 0.730 nan 8.370 nan 0.000 0.460 170 N N 0.605 119.359 118.700 0.090 0.000 2.381 170 N HA -0.150 4.591 4.740 0.000 0.000 0.182 170 N C 0.728 176.266 175.510 0.047 0.000 1.025 170 N CA 0.770 53.845 53.050 0.043 0.000 0.888 170 N CB -0.031 38.495 38.487 0.064 0.000 0.965 170 N HN 0.084 nan 8.380 nan 0.000 0.438 171 D N 1.507 121.983 120.400 0.127 0.000 2.117 171 D HA -0.053 4.587 4.640 0.000 0.000 0.198 171 D C 2.129 178.527 176.300 0.164 0.000 0.982 171 D CA 0.653 54.807 54.000 0.257 0.000 0.828 171 D CB 0.023 41.012 40.800 0.315 0.000 0.967 171 D HN 0.279 nan 8.370 nan 0.000 0.464 172 I N 1.499 122.093 120.570 0.039 0.000 2.252 172 I HA -0.168 4.002 4.170 0.000 0.000 0.245 172 I C 2.637 178.607 176.117 -0.245 0.000 1.102 172 I CA 1.246 62.498 61.300 -0.080 0.000 1.385 172 I CB -1.654 36.304 38.000 -0.070 0.000 1.064 172 I HN 0.074 nan 8.210 nan 0.000 0.414 173 T N -0.525 113.823 114.554 -0.343 0.000 2.904 173 T HA 0.043 4.394 4.350 0.000 0.000 0.267 173 T C 2.081 176.651 174.700 -0.217 0.000 1.059 173 T CA 0.938 62.810 62.100 -0.379 0.000 1.137 173 T CB -0.428 68.205 68.868 -0.392 0.000 0.879 173 T HN 0.243 nan 8.240 nan 0.000 0.467 174 A N 2.098 124.819 122.820 -0.164 0.000 1.883 174 A HA 0.229 4.549 4.320 0.000 0.000 0.217 174 A C 2.844 180.311 177.584 -0.195 0.000 1.186 174 A CA 2.083 54.013 52.037 -0.179 0.000 0.624 174 A CB -1.481 17.385 19.000 -0.222 0.000 0.822 174 A HN 0.765 nan 8.150 nan 0.000 0.444 175 A N -0.533 122.188 122.820 -0.166 0.000 1.877 175 A HA -0.175 4.145 4.320 0.000 0.000 0.216 175 A C 2.276 179.779 177.584 -0.134 0.000 1.186 175 A CA 1.757 53.712 52.037 -0.136 0.000 0.620 175 A CB -0.541 18.423 19.000 -0.059 0.000 0.822 175 A HN 0.549 nan 8.150 nan 0.000 0.443 176 R N -0.416 119.992 120.500 -0.152 0.000 2.091 176 R HA -0.185 4.155 4.340 0.000 0.000 0.238 176 R C 1.322 177.548 176.300 -0.124 0.000 1.136 176 R CA 1.906 57.920 56.100 -0.143 0.000 0.959 176 R CB -0.394 29.789 30.300 -0.195 0.000 0.856 176 R HN 0.432 nan 8.270 nan 0.000 0.437 177 D N -0.223 120.096 120.400 -0.135 0.000 2.218 177 D HA -0.124 4.516 4.640 0.000 0.000 0.204 177 D C 1.572 177.809 176.300 -0.104 0.000 0.976 177 D CA 1.432 55.363 54.000 -0.114 0.000 0.853 177 D CB 0.190 40.920 40.800 -0.117 0.000 0.939 177 D HN 0.336 nan 8.370 nan 0.000 0.481 178 V N -4.292 115.554 119.914 -0.113 0.000 3.578 178 V HA 0.538 4.658 4.120 0.000 0.000 0.290 178 V C 1.357 177.397 176.094 -0.091 0.000 1.376 178 V CA 0.517 62.755 62.300 -0.104 0.000 1.083 178 V CB 0.248 31.998 31.823 -0.122 0.000 0.911 178 V HN 0.172 nan 8.190 nan 0.000 0.433 179 G N 0.139 108.887 108.800 -0.087 0.000 2.159 179 G HA2 -0.085 3.875 3.960 0.000 0.000 0.256 179 G HA3 -0.085 3.875 3.960 0.000 0.000 0.256 179 G C 0.416 175.271 174.900 -0.076 0.000 0.977 179 G CA 0.301 45.357 45.100 -0.073 0.000 0.652 179 G HN 1.635 nan 8.290 nan 0.000 0.531 180 A N -0.327 122.439 122.820 -0.090 0.000 2.313 180 A HA 0.745 5.066 4.320 0.000 0.000 0.261 180 A C 0.781 178.308 177.584 -0.094 0.000 1.090 180 A CA 0.311 52.293 52.037 -0.092 0.000 0.807 180 A CB 0.354 19.293 19.000 -0.101 0.000 1.055 180 A HN 0.772 nan 8.150 nan 0.000 0.492 181 R N 1.080 121.516 120.500 -0.107 0.000 2.220 181 R HA 0.367 4.708 4.340 0.000 0.000 0.340 181 R C 0.253 176.454 176.300 -0.164 0.000 1.076 181 R CA 0.266 56.292 56.100 -0.123 0.000 0.920 181 R CB -0.007 30.217 30.300 -0.127 0.000 1.062 181 R HN 0.798 nan 8.270 nan 0.000 0.469 182 G N 5.256 113.980 108.800 -0.127 0.000 2.325 182 G HA2 0.434 4.394 3.960 0.000 0.000 0.298 182 G HA3 0.434 4.394 3.960 0.000 0.000 0.298 182 G C -0.395 174.419 174.900 -0.143 0.000 1.134 182 G CA -0.584 44.446 45.100 -0.118 0.000 0.876 182 G HN 0.584 nan 8.290 nan 0.000 0.452 183 I N 1.688 122.137 120.570 -0.201 0.000 2.436 183 I HA 0.342 4.513 4.170 0.000 0.000 0.289 183 I C 0.023 176.125 176.117 -0.024 0.000 1.010 183 I CA -1.024 60.198 61.300 -0.129 0.000 1.098 183 I CB 2.274 40.178 38.000 -0.160 0.000 1.266 183 I HN 0.375 nan 8.210 nan 0.000 0.434 184 R N 6.277 126.774 120.500 -0.006 0.000 2.349 184 R HA 0.609 4.949 4.340 0.000 0.000 0.299 184 R C -1.180 175.150 176.300 0.051 0.000 1.027 184 R CA -0.039 56.072 56.100 0.017 0.000 0.958 184 R CB 0.734 31.025 30.300 -0.016 0.000 1.047 184 R HN 0.554 nan 8.270 nan 0.000 0.468 185 I N 5.041 125.651 120.570 0.067 0.000 2.460 185 I HA 0.254 4.424 4.170 0.000 0.000 0.298 185 I C -0.202 175.964 176.117 0.080 0.000 0.989 185 I CA -0.980 60.367 61.300 0.079 0.000 1.173 185 I CB 1.614 39.662 38.000 0.080 0.000 1.338 185 I HN 0.444 nan 8.210 nan 0.000 0.456 186 L N 5.824 127.107 121.223 0.100 0.000 2.410 186 L HA 0.279 4.619 4.340 0.000 0.000 0.273 186 L C 0.661 177.594 176.870 0.104 0.000 1.152 186 L CA -0.120 54.785 54.840 0.108 0.000 0.855 186 L CB 0.235 42.383 42.059 0.147 0.000 1.129 186 L HN 0.553 nan 8.230 nan 0.000 0.463 187 R N 3.163 123.719 120.500 0.094 0.000 2.442 187 R HA 0.362 4.703 4.340 0.000 0.000 0.291 187 R C -0.049 176.333 176.300 0.137 0.000 1.069 187 R CA -0.449 55.721 56.100 0.116 0.000 1.022 187 R CB 0.779 31.119 30.300 0.068 0.000 0.976 187 R HN 0.745 nan 8.270 nan 0.000 0.443 188 A N 3.019 125.954 122.820 0.193 0.000 2.531 188 A HA 0.011 4.331 4.320 0.000 0.000 0.236 188 A C 1.211 178.888 177.584 0.155 0.000 1.062 188 A CA 0.445 52.581 52.037 0.165 0.000 0.760 188 A CB 0.307 19.403 19.000 0.161 0.000 0.995 188 A HN 0.998 nan 8.150 nan 0.000 0.501 189 S N 1.207 116.964 115.700 0.096 0.000 2.515 189 S HA -0.133 4.337 4.470 0.000 0.000 0.231 189 S C 0.947 175.598 174.600 0.085 0.000 0.987 189 S CA 0.890 59.137 58.200 0.079 0.000 0.936 189 S CB -0.411 62.819 63.200 0.050 0.000 0.766 189 S HN 0.909 nan 8.310 nan 0.000 0.528 190 N N 1.399 120.162 118.700 0.105 0.000 2.270 190 N HA 0.137 4.877 4.740 0.000 0.000 0.198 190 N C 0.175 175.885 175.510 0.333 0.000 1.117 190 N CA 0.069 53.200 53.050 0.135 0.000 0.845 190 N CB -0.354 38.164 38.487 0.051 0.000 0.980 190 N HN 0.281 nan 8.380 nan 0.000 0.486 191 S N 0.310 116.252 115.700 0.404 0.000 2.563 191 S HA 0.037 4.507 4.470 0.000 0.000 0.284 191 S C 1.299 175.990 174.600 0.152 0.000 1.331 191 S CA 0.256 58.642 58.200 0.310 0.000 1.047 191 S CB 0.337 63.691 63.200 0.257 0.000 0.859 191 S HN 0.528 nan 8.310 nan 0.000 0.514 192 T N 2.211 116.823 114.554 0.096 0.000 3.129 192 T HA 0.095 4.445 4.350 0.000 0.000 0.251 192 T C 0.324 175.147 174.700 0.207 0.000 1.117 192 T CA 0.005 62.172 62.100 0.112 0.000 1.034 192 T CB -0.234 68.716 68.868 0.138 0.000 0.968 192 T HN 0.584 nan 8.240 nan 0.000 0.526 193 Y N 3.058 123.378 120.300 0.032 0.000 2.556 193 Y HA 0.515 5.065 4.550 0.001 0.000 0.352 193 Y C -0.281 175.647 175.900 0.046 0.000 1.006 193 Y CA -1.873 56.242 58.100 0.026 0.000 1.277 193 Y CB -0.176 38.264 38.460 -0.033 0.000 1.136 193 Y HN -0.004 nan 8.280 nan 0.000 0.523 194 K N 6.016 126.579 120.400 0.272 0.000 2.435 194 K HA 0.517 4.837 4.320 0.000 0.000 0.251 194 K C -2.395 174.267 176.600 0.105 0.000 0.954 194 K CA -1.687 54.666 56.287 0.111 0.000 0.820 194 K CB 1.423 33.987 32.500 0.107 0.000 1.292 194 K HN 0.479 nan 8.250 nan 0.000 0.436 195 P HA 0.290 nan 4.420 nan 0.000 0.274 195 P C -0.175 177.096 177.300 -0.048 0.000 1.246 195 P CA -0.567 62.538 63.100 0.008 0.000 0.795 195 P CB 0.553 32.258 31.700 0.009 0.000 1.006 196 L N 1.706 122.914 121.223 -0.026 0.000 2.490 196 L HA 0.125 4.466 4.340 0.000 0.000 0.274 196 L C -1.689 175.149 176.870 -0.052 0.000 1.201 196 L CA -1.485 53.331 54.840 -0.039 0.000 0.869 196 L CB -0.722 41.339 42.059 0.004 0.000 1.123 196 L HN 0.310 nan 8.230 nan 0.000 0.484 197 P HA 0.052 nan 4.420 nan 0.000 0.272 197 P C -0.867 176.411 177.300 -0.037 0.000 1.230 197 P CA -0.462 62.606 63.100 -0.053 0.000 0.788 197 P CB 0.418 32.092 31.700 -0.044 0.000 0.949 198 Q N 0.906 120.671 119.800 -0.057 0.000 2.678 198 Q HA 0.352 4.692 4.340 0.000 0.000 0.222 198 Q C -0.166 175.776 176.000 -0.096 0.000 1.281 198 Q CA -0.243 55.514 55.803 -0.076 0.000 0.994 198 Q CB 0.078 28.750 28.738 -0.111 0.000 1.452 198 Q HN 0.477 nan 8.270 nan 0.000 0.570 199 A N 0.532 123.314 122.820 -0.063 0.000 2.546 199 A HA 0.382 4.703 4.320 0.000 0.000 0.243 199 A C 1.335 178.822 177.584 -0.162 0.000 1.063 199 A CA 0.978 52.964 52.037 -0.085 0.000 0.757 199 A CB -0.118 18.841 19.000 -0.069 0.000 0.991 199 A HN 0.921 nan 8.150 nan 0.000 0.503 200 G N 0.874 109.577 108.800 -0.161 0.000 2.175 200 G HA2 -0.007 3.954 3.960 0.000 0.000 0.244 200 G HA3 -0.007 3.954 3.960 0.000 0.000 0.244 200 G C 1.078 175.878 174.900 -0.167 0.000 0.982 200 G CA 0.888 45.876 45.100 -0.186 0.000 0.641 200 G HN 2.037 nan 8.290 nan 0.000 0.527 201 A N -0.515 122.154 122.820 -0.251 0.000 2.168 201 A HA 0.531 4.851 4.320 0.000 0.000 0.215 201 A C 1.491 178.754 177.584 -0.535 0.000 1.152 201 A CA 1.567 53.367 52.037 -0.396 0.000 0.716 201 A CB -0.391 18.309 19.000 -0.501 0.000 0.794 201 A HN 0.675 nan 8.150 nan 0.000 0.465 202 F N -0.801 119.121 119.950 -0.047 0.000 2.641 202 F HA 0.377 4.904 4.527 0.001 0.000 0.302 202 F C 1.736 177.513 175.800 -0.038 0.000 1.098 202 F CA 0.052 58.029 58.000 -0.038 0.000 1.318 202 F CB -0.146 38.833 39.000 -0.035 0.000 1.035 202 F HN 0.273 nan 8.300 nan 0.000 0.551 203 G N 0.697 109.529 108.800 0.054 0.000 2.168 203 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 203 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 203 G C 0.327 175.257 174.900 0.050 0.000 0.997 203 G CA 0.469 45.591 45.100 0.037 0.000 0.708 203 G HN 0.435 nan 8.290 nan 0.000 0.520 204 E N 0.923 121.151 120.200 0.046 0.000 2.374 204 E HA 0.352 4.702 4.350 0.000 0.000 0.260 204 E C 0.131 176.677 176.600 -0.090 0.000 1.101 204 E CA -0.471 55.927 56.400 -0.003 0.000 0.907 204 E CB 0.862 30.577 29.700 0.025 0.000 1.014 204 E HN 0.488 nan 8.360 nan 0.000 0.427 205 E N 0.316 120.413 120.200 -0.172 0.000 2.413 205 E HA 0.221 4.571 4.350 0.000 0.000 0.263 205 E C -0.665 175.816 176.600 -0.198 0.000 1.015 205 E CA -0.148 56.078 56.400 -0.290 0.000 0.916 205 E CB 1.158 30.650 29.700 -0.347 0.000 0.947 205 E HN 0.272 nan 8.360 nan 0.000 0.440 206 V N 4.424 124.191 119.914 -0.245 0.000 2.588 206 V HA 0.304 4.424 4.120 0.000 0.000 0.304 206 V C -0.012 176.106 176.094 0.040 0.000 1.042 206 V CA -0.758 61.415 62.300 -0.213 0.000 0.877 206 V CB 1.479 32.942 31.823 -0.600 0.000 0.996 206 V HN 0.551 nan 8.190 nan 0.000 0.425 207 I N 4.666 125.320 120.570 0.138 0.000 2.441 207 I HA 0.214 4.384 4.170 0.000 0.000 0.287 207 I C 0.523 176.853 176.117 0.355 0.000 1.049 207 I CA -0.473 60.953 61.300 0.210 0.000 1.381 207 I CB 1.489 39.558 38.000 0.115 0.000 1.409 207 I HN 0.601 nan 8.210 nan 0.000 0.523 208 V N 4.620 124.732 119.914 0.331 0.000 2.788 208 V HA 0.059 4.180 4.120 0.000 0.000 0.307 208 V C 0.832 176.926 176.094 -0.000 0.000 1.069 208 V CA -0.576 61.803 62.300 0.131 0.000 1.173 208 V CB 0.326 32.134 31.823 -0.025 0.000 0.925 208 V HN 1.024 nan 8.190 nan 0.000 0.492 209 N N 1.653 120.305 118.700 -0.081 0.000 2.714 209 N HA -0.194 4.547 4.740 0.000 0.000 0.250 209 N C 0.925 176.251 175.510 -0.305 0.000 1.117 209 N CA 1.432 54.391 53.050 -0.151 0.000 0.719 209 N CB -1.877 36.526 38.487 -0.139 0.000 1.081 209 N HN 1.293 nan 8.380 nan 0.000 0.557 210 S N -0.709 114.923 115.700 -0.112 0.000 2.634 210 S HA 0.013 4.483 4.470 0.000 0.000 0.221 210 S C 1.418 175.974 174.600 -0.072 0.000 0.952 210 S CA 0.049 58.180 58.200 -0.115 0.000 0.930 210 S CB 0.281 63.489 63.200 0.013 0.000 0.780 210 S HN 0.433 nan 8.310 nan 0.000 0.498 211 E N 1.267 121.435 120.200 -0.053 0.000 2.347 211 E HA -0.060 4.290 4.350 0.000 0.000 0.196 211 E C 0.418 177.075 176.600 0.095 0.000 1.008 211 E CA 0.336 56.771 56.400 0.059 0.000 0.852 211 E CB -0.516 29.252 29.700 0.114 0.000 0.783 211 E HN 0.852 nan 8.360 nan 0.000 0.505 212 Y N 0.000 120.319 120.300 0.032 0.000 2.660 212 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 212 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 212 Y CB 0.000 38.445 38.460 -0.026 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758