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 3kol_1_A DATA FIRST_RESID 7 DATA SEQUENCE SVNSVLAPGN LRKVHHIALN VQDXQASRYF YGTILGLHEL TDDEVPATLT DATA SEQUENCE ELVASGKVAN FITPDGTILD LFGEPELSPP DPNPEKTFTR AYHLAFDIDP DATA SEQUENCE QLFDRAVTVI GENKIAIAHG PVTRXTGRGV YFYDPDGFXI EIRCDPE 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.600 174.600 -0.001 0.000 1.055 7 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 7 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 8 V N 2.827 122.741 119.914 -0.001 0.000 2.407 8 V HA 0.439 4.559 4.120 -0.001 0.000 0.278 8 V C -0.104 175.990 176.094 -0.001 0.000 1.037 8 V CA -0.832 61.468 62.300 -0.001 0.000 0.900 8 V CB 1.107 32.930 31.823 -0.000 0.000 0.983 8 V HN 0.850 nan 8.190 nan 0.000 0.459 9 N N 2.586 121.285 118.700 -0.001 0.000 2.518 9 N HA 0.156 4.895 4.740 -0.001 0.000 0.266 9 N C 0.184 175.694 175.510 -0.001 0.000 1.196 9 N CA 0.001 53.051 53.050 -0.001 0.000 0.947 9 N CB 0.867 39.353 38.487 -0.002 0.000 1.098 9 N HN 0.644 nan 8.380 nan 0.000 0.450 10 S N 0.256 115.955 115.700 -0.001 0.000 2.576 10 S HA 0.365 4.834 4.470 -0.001 0.000 0.276 10 S C 0.470 175.069 174.600 -0.002 0.000 1.339 10 S CA -0.717 57.482 58.200 -0.001 0.000 1.039 10 S CB 0.594 63.793 63.200 -0.002 0.000 0.902 10 S HN 0.416 nan 8.310 nan 0.000 0.516 11 V N 0.969 120.882 119.914 -0.001 0.000 3.114 11 V HA 0.616 4.736 4.120 -0.001 0.000 0.308 11 V C -0.688 175.405 176.094 -0.001 0.000 1.168 11 V CA -1.252 61.047 62.300 -0.001 0.000 1.015 11 V CB 1.222 33.044 31.823 -0.001 0.000 1.050 11 V HN 0.726 nan 8.190 nan 0.000 0.433 12 L N 2.360 123.582 121.223 -0.001 0.000 2.417 12 L HA 0.703 5.042 4.340 -0.001 0.000 0.268 12 L C 0.891 177.761 176.870 0.000 0.000 1.158 12 L CA 0.139 54.978 54.840 -0.001 0.000 0.819 12 L CB 1.260 43.318 42.059 -0.001 0.000 1.112 12 L HN 1.046 nan 8.230 nan 0.000 0.458 13 A N 4.376 127.196 122.820 0.001 0.000 2.279 13 A HA 0.623 4.942 4.320 -0.001 0.000 0.303 13 A C -2.283 175.303 177.584 0.003 0.000 1.108 13 A CA -1.503 50.536 52.037 0.002 0.000 0.830 13 A CB 0.080 19.081 19.000 0.002 0.000 1.106 13 A HN 0.499 nan 8.150 nan 0.000 0.493 14 P HA 0.240 nan 4.420 nan 0.000 0.267 14 P C 0.780 178.083 177.300 0.005 0.000 1.205 14 P CA 1.428 64.530 63.100 0.004 0.000 0.765 14 P CB 0.924 32.626 31.700 0.004 0.000 0.828 15 G N 3.783 112.586 108.800 0.005 0.000 2.259 15 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 15 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 15 G C 1.178 176.083 174.900 0.008 0.000 1.001 15 G CA 0.091 45.195 45.100 0.007 0.000 0.627 15 G HN 0.440 nan 8.290 nan 0.000 0.501 16 N N 0.542 119.246 118.700 0.006 0.000 2.043 16 N HA 0.000 4.740 4.740 -0.001 0.000 0.193 16 N C 1.262 176.776 175.510 0.007 0.000 1.037 16 N CA 0.993 54.047 53.050 0.006 0.000 0.851 16 N CB -0.307 38.182 38.487 0.003 0.000 1.027 16 N HN 0.510 nan 8.380 nan 0.000 0.422 17 L N 2.875 124.101 121.223 0.006 0.000 2.385 17 L HA 0.194 4.533 4.340 -0.001 0.000 0.285 17 L C 1.497 178.375 176.870 0.012 0.000 1.125 17 L CA -0.242 54.602 54.840 0.007 0.000 0.890 17 L CB 0.483 42.543 42.059 0.001 0.000 1.251 17 L HN 0.248 nan 8.230 nan 0.000 0.445 18 R N 3.137 123.648 120.500 0.019 0.000 2.148 18 R HA -0.006 4.334 4.340 -0.001 0.000 0.223 18 R C 0.218 176.534 176.300 0.026 0.000 1.088 18 R CA 0.602 56.716 56.100 0.023 0.000 0.985 18 R CB -0.039 30.278 30.300 0.028 0.000 0.880 18 R HN 0.587 nan 8.270 nan 0.000 0.451 19 K N -1.328 119.092 120.400 0.033 0.000 2.672 19 K HA 0.274 4.593 4.320 -0.001 0.000 0.295 19 K C -1.477 175.146 176.600 0.038 0.000 1.042 19 K CA -0.956 55.350 56.287 0.033 0.000 0.869 19 K CB 1.351 33.874 32.500 0.039 0.000 1.541 19 K HN -0.154 nan 8.250 nan 0.000 0.396 20 V N 2.803 122.733 119.914 0.027 0.000 2.408 20 V HA 0.055 4.175 4.120 -0.001 0.000 0.267 20 V C 1.170 177.297 176.094 0.055 0.000 1.047 20 V CA -0.289 62.024 62.300 0.022 0.000 0.937 20 V CB 0.483 32.306 31.823 -0.001 0.000 0.999 20 V HN 0.831 nan 8.190 nan 0.000 0.472 21 H N 5.837 124.898 119.070 -0.014 0.000 2.372 21 H HA 0.079 4.635 4.556 -0.001 0.000 0.301 21 H C 0.467 175.890 175.328 0.159 0.000 1.065 21 H CA 1.561 57.650 56.048 0.067 0.000 1.364 21 H CB 0.557 30.376 29.762 0.095 0.000 1.406 21 H HN 0.839 nan 8.280 nan 0.000 0.521 22 H N -2.016 117.155 119.070 0.168 0.000 3.037 22 H HA 0.274 4.829 4.556 -0.001 0.000 0.336 22 H C -1.551 173.833 175.328 0.093 0.000 1.323 22 H CA -0.838 55.279 56.048 0.114 0.000 1.159 22 H CB 0.866 30.736 29.762 0.181 0.000 1.882 22 H HN 0.181 nan 8.280 nan 0.000 0.535 23 I N 1.773 122.455 120.570 0.187 0.000 2.436 23 I HA 0.682 4.851 4.170 -0.001 0.000 0.289 23 I C -0.887 175.334 176.117 0.173 0.000 1.010 23 I CA -0.647 60.713 61.300 0.100 0.000 1.098 23 I CB 1.241 39.264 38.000 0.039 0.000 1.266 23 I HN 0.822 nan 8.210 nan 0.000 0.434 24 A N 8.261 131.192 122.820 0.184 0.000 2.317 24 A HA 0.826 5.145 4.320 -0.001 0.000 0.327 24 A C -1.218 176.426 177.584 0.101 0.000 1.178 24 A CA -0.593 51.595 52.037 0.251 0.000 0.817 24 A CB 1.008 20.263 19.000 0.425 0.000 1.189 24 A HN 0.726 nan 8.150 nan 0.000 0.489 25 L N 2.026 123.320 121.223 0.118 0.000 2.370 25 L HA 0.459 4.799 4.340 -0.001 0.000 0.266 25 L C -0.697 176.257 176.870 0.140 0.000 1.002 25 L CA -1.102 53.743 54.840 0.008 0.000 0.818 25 L CB 2.085 44.099 42.059 -0.076 0.000 1.325 25 L HN 0.608 nan 8.230 nan 0.000 0.418 26 N N 1.833 120.581 118.700 0.079 0.000 2.419 26 N HA 0.499 5.239 4.740 -0.001 0.000 0.277 26 N C -0.856 174.716 175.510 0.103 0.000 1.006 26 N CA -0.255 52.867 53.050 0.119 0.000 0.923 26 N CB 2.354 40.874 38.487 0.054 0.000 1.140 26 N HN 0.393 nan 8.380 nan 0.000 0.488 27 V N 0.160 120.150 119.914 0.126 0.000 2.656 27 V HA 0.376 4.495 4.120 -0.001 0.000 0.307 27 V C 0.991 177.142 176.094 0.096 0.000 1.051 27 V CA -0.776 61.595 62.300 0.117 0.000 0.893 27 V CB 2.493 34.406 31.823 0.150 0.000 0.999 27 V HN 0.513 nan 8.190 nan 0.000 0.426 28 Q N 1.592 121.438 119.800 0.077 0.000 2.123 28 Q HA -0.002 4.337 4.340 -0.001 0.000 0.199 28 Q C 0.410 176.447 176.000 0.061 0.000 0.966 28 Q CA 1.606 57.445 55.803 0.060 0.000 0.845 28 Q CB 0.356 29.121 28.738 0.046 0.000 0.907 28 Q HN 0.981 nan 8.270 nan 0.000 0.439 32 A N 0.889 123.788 122.820 0.132 0.000 1.930 32 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 32 A C 2.137 179.852 177.584 0.218 0.000 1.175 32 A CA 2.106 54.227 52.037 0.140 0.000 0.627 32 A CB -0.273 18.773 19.000 0.077 0.000 0.815 32 A HN 0.241 nan 8.150 nan 0.000 0.443 33 S N -0.632 115.198 115.700 0.218 0.000 2.395 33 S HA -0.064 4.405 4.470 -0.001 0.000 0.225 33 S C 2.036 176.848 174.600 0.353 0.000 1.027 33 S CA 0.934 59.315 58.200 0.301 0.000 0.965 33 S CB -0.235 63.159 63.200 0.324 0.000 0.812 33 S HN 0.591 nan 8.310 nan 0.000 0.482 34 R N -0.320 120.371 120.500 0.319 0.000 2.096 34 R HA -0.070 4.269 4.340 -0.001 0.000 0.235 34 R C 2.100 178.522 176.300 0.203 0.000 1.127 34 R CA 1.299 57.600 56.100 0.334 0.000 0.968 34 R CB -0.383 30.145 30.300 0.379 0.000 0.861 34 R HN 0.432 nan 8.270 nan 0.000 0.440 35 Y N 0.381 120.751 120.300 0.116 0.000 2.163 35 Y HA -0.249 4.301 4.550 -0.001 0.000 0.288 35 Y C 2.016 177.928 175.900 0.020 0.000 1.136 35 Y CA 1.443 59.581 58.100 0.064 0.000 1.147 35 Y CB -0.351 38.151 38.460 0.070 0.000 0.987 35 Y HN -0.047 nan 8.280 nan 0.000 0.509 36 F N -0.600 119.342 119.950 -0.013 0.000 2.031 36 F HA -0.292 4.235 4.527 -0.000 0.000 0.295 36 F C 1.863 177.428 175.800 -0.390 0.000 1.133 36 F CA 2.004 59.876 58.000 -0.213 0.000 1.188 36 F CB -0.981 37.852 39.000 -0.279 0.000 0.974 36 F HN 0.052 nan 8.300 nan 0.000 0.473 37 Y N -0.046 120.184 120.300 -0.117 0.000 2.220 37 Y HA 0.049 4.598 4.550 -0.001 0.000 0.291 37 Y C 2.627 178.113 175.900 -0.689 0.000 1.129 37 Y CA 1.300 59.128 58.100 -0.454 0.000 1.161 37 Y CB -1.213 36.948 38.460 -0.498 0.000 0.997 37 Y HN 0.141 nan 8.280 nan 0.000 0.522 38 G N -1.507 106.928 108.800 -0.608 0.000 2.447 38 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.211 38 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.211 38 G C 1.675 176.443 174.900 -0.219 0.000 1.184 38 G CA 1.163 46.054 45.100 -0.349 0.000 0.813 38 G HN 0.285 nan 8.290 nan 0.000 0.540 39 T N 1.256 115.622 114.554 -0.313 0.000 2.770 39 T HA 0.072 4.421 4.350 -0.001 0.000 0.258 39 T C 2.427 176.856 174.700 -0.451 0.000 1.039 39 T CA 0.800 62.647 62.100 -0.421 0.000 1.143 39 T CB -0.102 68.298 68.868 -0.780 0.000 0.866 39 T HN 0.150 nan 8.240 nan 0.000 0.428 40 I N 0.758 121.001 120.570 -0.546 0.000 2.193 40 I HA -0.008 4.161 4.170 -0.001 0.000 0.240 40 I C 2.044 177.902 176.117 -0.432 0.000 1.084 40 I CA 1.134 62.155 61.300 -0.465 0.000 1.365 40 I CB -0.264 37.450 38.000 -0.477 0.000 1.064 40 I HN 0.130 nan 8.210 nan 0.000 0.410 41 L N 0.622 121.541 121.223 -0.507 0.000 2.552 41 L HA 0.101 4.440 4.340 -0.001 0.000 0.227 41 L C 1.582 178.263 176.870 -0.315 0.000 1.146 41 L CA 0.673 55.247 54.840 -0.444 0.000 0.858 41 L CB -0.732 41.010 42.059 -0.529 0.000 0.969 41 L HN 0.582 nan 8.230 nan 0.000 0.451 42 G N 0.807 109.449 108.800 -0.263 0.000 2.155 42 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.257 42 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.257 42 G C 0.290 175.144 174.900 -0.076 0.000 0.983 42 G CA -0.102 44.907 45.100 -0.152 0.000 0.676 42 G HN 0.268 nan 8.290 nan 0.000 0.528 43 L N 0.494 121.653 121.223 -0.106 0.000 2.455 43 L HA 0.302 4.641 4.340 -0.001 0.000 0.272 43 L C 1.158 178.175 176.870 0.246 0.000 1.174 43 L CA -0.824 54.036 54.840 0.033 0.000 0.869 43 L CB 0.455 42.506 42.059 -0.013 0.000 1.130 43 L HN 0.297 nan 8.230 nan 0.000 0.474 44 H N 2.872 122.032 119.070 0.150 0.000 2.764 44 H HA 0.081 4.636 4.556 -0.000 0.000 0.341 44 H C -0.228 175.212 175.328 0.187 0.000 1.072 44 H CA 0.045 56.179 56.048 0.143 0.000 1.444 44 H CB 0.636 30.435 29.762 0.061 0.000 1.458 44 H HN 0.565 nan 8.280 nan 0.000 0.572 45 E N 4.371 124.339 120.200 -0.387 0.000 2.277 45 E HA 0.277 4.627 4.350 -0.001 0.000 0.274 45 E C -0.745 175.547 176.600 -0.514 0.000 1.022 45 E CA -0.753 55.328 56.400 -0.532 0.000 0.853 45 E CB 0.778 30.161 29.700 -0.528 0.000 1.086 45 E HN 0.566 nan 8.360 nan 0.000 0.397 46 L N 3.560 124.542 121.223 -0.401 0.000 2.326 46 L HA 0.286 4.625 4.340 -0.001 0.000 0.278 46 L C 0.604 177.336 176.870 -0.231 0.000 1.092 46 L CA -0.708 53.988 54.840 -0.240 0.000 0.810 46 L CB 1.233 43.186 42.059 -0.177 0.000 1.153 46 L HN 0.690 nan 8.230 nan 0.000 0.439 47 T N -2.900 111.563 114.554 -0.152 0.000 2.849 47 T HA 0.064 4.413 4.350 -0.001 0.000 0.284 47 T C 1.059 175.700 174.700 -0.099 0.000 1.004 47 T CA -0.642 61.385 62.100 -0.121 0.000 1.021 47 T CB 1.074 69.896 68.868 -0.077 0.000 1.013 47 T HN 0.737 nan 8.240 nan 0.000 0.527 48 D N 0.940 121.289 120.400 -0.085 0.000 2.228 48 D HA -0.231 4.408 4.640 -0.001 0.000 0.203 48 D C 1.151 177.421 176.300 -0.051 0.000 0.988 48 D CA 1.532 55.490 54.000 -0.069 0.000 0.864 48 D CB -0.332 40.435 40.800 -0.055 0.000 0.928 48 D HN 0.828 nan 8.370 nan 0.000 0.469 49 D N 0.516 120.891 120.400 -0.041 0.000 2.355 49 D HA -0.087 4.552 4.640 -0.001 0.000 0.218 49 D C 1.181 177.466 176.300 -0.025 0.000 1.004 49 D CA 0.264 54.247 54.000 -0.028 0.000 0.880 49 D CB -0.249 40.539 40.800 -0.020 0.000 0.911 49 D HN 0.406 nan 8.370 nan 0.000 0.528 50 E N 0.464 120.642 120.200 -0.036 0.000 2.460 50 E HA 0.078 4.427 4.350 -0.001 0.000 0.200 50 E C 0.898 177.479 176.600 -0.033 0.000 1.011 50 E CA -0.123 56.260 56.400 -0.028 0.000 0.912 50 E CB 1.253 30.936 29.700 -0.029 0.000 0.953 50 E HN 0.246 nan 8.360 nan 0.000 0.494 51 V N -0.446 119.439 119.914 -0.048 0.000 2.863 51 V HA 0.399 4.519 4.120 -0.001 0.000 0.307 51 V C -2.545 173.531 176.094 -0.030 0.000 1.061 51 V CA -2.692 59.578 62.300 -0.050 0.000 1.024 51 V CB 0.630 32.404 31.823 -0.082 0.000 1.049 51 V HN -0.185 nan 8.190 nan 0.000 0.471 52 P HA 0.131 nan 4.420 nan 0.000 0.263 52 P C 0.830 178.123 177.300 -0.012 0.000 1.175 52 P CA 0.779 63.874 63.100 -0.008 0.000 0.761 52 P CB 0.614 32.312 31.700 -0.004 0.000 0.794 53 A N 3.155 125.971 122.820 -0.007 0.000 2.042 53 A HA -0.225 4.094 4.320 -0.001 0.000 0.222 53 A C 1.914 179.495 177.584 -0.006 0.000 1.167 53 A CA 2.413 54.446 52.037 -0.007 0.000 0.649 53 A CB -1.645 17.353 19.000 -0.003 0.000 0.809 53 A HN 0.653 nan 8.150 nan 0.000 0.457 54 T N -2.905 111.648 114.554 -0.002 0.000 3.055 54 T HA 0.165 4.514 4.350 -0.001 0.000 0.265 54 T C 1.272 175.975 174.700 0.004 0.000 1.111 54 T CA 1.185 63.287 62.100 0.004 0.000 1.118 54 T CB -0.203 68.671 68.868 0.009 0.000 0.909 54 T HN 0.339 nan 8.240 nan 0.000 0.501 55 L N 0.416 121.633 121.223 -0.009 0.000 2.766 55 L HA 0.232 4.571 4.340 -0.001 0.000 0.242 55 L C 2.369 179.218 176.870 -0.035 0.000 1.136 55 L CA -0.055 54.773 54.840 -0.021 0.000 0.933 55 L CB -0.189 41.842 42.059 -0.046 0.000 1.241 55 L HN 0.179 nan 8.230 nan 0.000 0.522 56 T N 0.089 114.626 114.554 -0.028 0.000 2.597 56 T HA -0.273 4.076 4.350 -0.001 0.000 0.267 56 T C 1.716 176.398 174.700 -0.029 0.000 1.053 56 T CA 2.144 64.225 62.100 -0.031 0.000 1.165 56 T CB -0.028 68.828 68.868 -0.022 0.000 0.863 56 T HN 0.230 nan 8.240 nan 0.000 0.427 57 E N 0.934 121.123 120.200 -0.018 0.000 2.152 57 E HA 0.013 4.362 4.350 -0.001 0.000 0.192 57 E C 2.066 178.657 176.600 -0.016 0.000 0.983 57 E CA 0.830 57.222 56.400 -0.014 0.000 0.818 57 E CB -0.606 29.091 29.700 -0.005 0.000 0.758 57 E HN 0.495 nan 8.360 nan 0.000 0.467 58 L N -0.535 120.679 121.223 -0.015 0.000 2.046 58 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 58 L C 2.359 179.203 176.870 -0.043 0.000 1.077 58 L CA 0.900 55.731 54.840 -0.015 0.000 0.747 58 L CB -0.361 41.697 42.059 -0.003 0.000 0.896 58 L HN 0.083 nan 8.230 nan 0.000 0.432 59 V N -0.186 119.689 119.914 -0.065 0.000 2.453 59 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 59 V C 2.683 178.738 176.094 -0.065 0.000 1.048 59 V CA 1.577 63.823 62.300 -0.090 0.000 1.049 59 V CB -0.652 31.104 31.823 -0.112 0.000 0.672 59 V HN 0.450 nan 8.190 nan 0.000 0.457 60 A N 0.797 123.589 122.820 -0.047 0.000 1.930 60 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 60 A C 2.415 179.985 177.584 -0.023 0.000 1.175 60 A CA 2.039 54.056 52.037 -0.034 0.000 0.627 60 A CB -0.589 18.396 19.000 -0.025 0.000 0.815 60 A HN 0.670 nan 8.150 nan 0.000 0.443 61 S N -1.921 113.768 115.700 -0.018 0.000 2.562 61 S HA 0.364 4.834 4.470 -0.001 0.000 0.221 61 S C 1.384 175.981 174.600 -0.004 0.000 0.975 61 S CA 0.994 59.190 58.200 -0.007 0.000 0.918 61 S CB -0.302 62.897 63.200 -0.001 0.000 0.772 61 S HN 1.922 nan 8.310 nan 0.000 0.531 62 G N 1.413 110.204 108.800 -0.015 0.000 2.143 62 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.248 62 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.248 62 G C 0.668 175.567 174.900 -0.001 0.000 0.991 62 G CA 0.495 45.589 45.100 -0.009 0.000 0.689 62 G HN 0.547 nan 8.290 nan 0.000 0.522 63 K N -0.445 119.952 120.400 -0.006 0.000 2.243 63 K HA 0.447 4.766 4.320 -0.001 0.000 0.201 63 K C 0.795 177.385 176.600 -0.016 0.000 1.051 63 K CA 1.230 57.526 56.287 0.014 0.000 0.970 63 K CB 0.323 32.842 32.500 0.031 0.000 0.755 63 K HN 0.487 nan 8.250 nan 0.000 0.465 64 V N 0.161 120.023 119.914 -0.087 0.000 2.925 64 V HA 0.753 4.872 4.120 -0.001 0.000 0.311 64 V C -1.218 174.749 176.094 -0.211 0.000 1.104 64 V CA -0.841 61.322 62.300 -0.229 0.000 0.954 64 V CB 1.791 33.415 31.823 -0.333 0.000 1.022 64 V HN 0.141 nan 8.190 nan 0.000 0.427 65 A N 3.041 125.714 122.820 -0.246 0.000 2.414 65 A HA 0.920 5.240 4.320 -0.001 0.000 0.306 65 A C -1.081 176.310 177.584 -0.322 0.000 1.054 65 A CA -0.653 51.233 52.037 -0.252 0.000 0.724 65 A CB 1.571 20.518 19.000 -0.089 0.000 1.267 65 A HN 0.760 nan 8.150 nan 0.000 0.418 66 N N 0.299 118.720 118.700 -0.465 0.000 2.346 66 N HA 0.755 5.494 4.740 -0.001 0.000 0.289 66 N C -1.581 173.589 175.510 -0.566 0.000 1.027 66 N CA -0.035 52.796 53.050 -0.365 0.000 0.864 66 N CB 1.144 39.472 38.487 -0.264 0.000 1.370 66 N HN 0.469 nan 8.380 nan 0.000 0.481 67 F N 1.342 121.256 119.950 -0.061 0.000 2.579 67 F HA 0.660 5.186 4.527 -0.001 0.000 0.324 67 F C 0.307 176.112 175.800 0.008 0.000 1.058 67 F CA -1.036 56.947 58.000 -0.028 0.000 0.944 67 F CB 1.440 40.436 39.000 -0.007 0.000 1.245 67 F HN 0.277 nan 8.300 nan 0.000 0.477 68 I N -1.521 119.182 120.570 0.222 0.000 2.865 68 I HA 0.747 4.916 4.170 -0.001 0.000 0.302 68 I C -0.567 175.654 176.117 0.174 0.000 1.140 68 I CA -0.875 60.522 61.300 0.162 0.000 1.021 68 I CB 2.266 40.329 38.000 0.104 0.000 1.233 68 I HN 0.580 nan 8.210 nan 0.000 0.427 69 T N 0.006 114.653 114.554 0.154 0.000 2.918 69 T HA 0.466 4.815 4.350 -0.001 0.000 0.283 69 T C -1.631 173.125 174.700 0.093 0.000 1.001 69 T CA -1.716 60.469 62.100 0.141 0.000 1.041 69 T CB 1.124 70.103 68.868 0.184 0.000 1.028 69 T HN 0.624 nan 8.240 nan 0.000 0.511 70 P HA -0.104 nan 4.420 nan 0.000 0.221 70 P C 0.691 178.010 177.300 0.031 0.000 1.145 70 P CA 1.078 64.199 63.100 0.035 0.000 0.795 70 P CB -0.030 31.681 31.700 0.018 0.000 0.775 71 D N -1.492 118.934 120.400 0.043 0.000 2.340 71 D HA 0.089 4.729 4.640 -0.001 0.000 0.220 71 D C 1.470 177.784 176.300 0.023 0.000 1.039 71 D CA 0.531 54.550 54.000 0.031 0.000 0.866 71 D CB -0.632 40.189 40.800 0.036 0.000 0.913 71 D HN 0.274 nan 8.370 nan 0.000 0.523 72 G N -0.343 108.473 108.800 0.027 0.000 2.213 72 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.236 72 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.236 72 G C 0.444 175.333 174.900 -0.017 0.000 0.991 72 G CA 0.146 45.248 45.100 0.003 0.000 0.629 72 G HN 0.436 nan 8.290 nan 0.000 0.517 73 T N 1.812 116.376 114.554 0.016 0.000 2.902 73 T HA 0.490 4.839 4.350 -0.001 0.000 0.301 73 T C 0.726 175.455 174.700 0.049 0.000 1.012 73 T CA 0.462 62.573 62.100 0.017 0.000 1.151 73 T CB 1.183 70.083 68.868 0.053 0.000 0.946 73 T HN 0.353 nan 8.240 nan 0.000 0.542 74 I N 3.130 123.720 120.570 0.034 0.000 2.437 74 I HA 0.410 4.579 4.170 -0.001 0.000 0.298 74 I C -0.412 175.786 176.117 0.136 0.000 0.984 74 I CA -0.965 60.377 61.300 0.071 0.000 1.214 74 I CB 1.548 39.555 38.000 0.012 0.000 1.365 74 I HN 0.348 nan 8.210 nan 0.000 0.469 75 L N 6.001 127.306 121.223 0.136 0.000 2.294 75 L HA 0.490 4.829 4.340 -0.001 0.000 0.283 75 L C -1.055 175.861 176.870 0.076 0.000 1.015 75 L CA -0.118 54.795 54.840 0.121 0.000 0.831 75 L CB 0.820 42.949 42.059 0.116 0.000 1.217 75 L HN 0.398 nan 8.230 nan 0.000 0.420 76 D N 5.830 126.258 120.400 0.048 0.000 2.198 76 D HA 0.435 5.074 4.640 -0.001 0.000 0.245 76 D C -0.598 175.649 176.300 -0.088 0.000 1.079 76 D CA 0.153 54.099 54.000 -0.090 0.000 0.854 76 D CB 2.030 42.770 40.800 -0.100 0.000 1.148 76 D HN 0.464 nan 8.370 nan 0.000 0.456 77 L N 2.464 123.575 121.223 -0.187 0.000 2.305 77 L HA 0.426 4.766 4.340 -0.001 0.000 0.284 77 L C -0.646 176.076 176.870 -0.247 0.000 1.013 77 L CA -0.813 53.986 54.840 -0.067 0.000 0.819 77 L CB 0.904 43.016 42.059 0.088 0.000 1.227 77 L HN 0.159 nan 8.230 nan 0.000 0.417 78 F N 1.028 121.000 119.950 0.037 0.000 2.388 78 F HA 0.426 4.952 4.527 -0.001 0.000 0.358 78 F C 1.100 176.921 175.800 0.035 0.000 1.122 78 F CA -0.615 57.400 58.000 0.026 0.000 1.056 78 F CB 1.754 40.761 39.000 0.011 0.000 1.155 78 F HN 0.461 nan 8.300 nan 0.000 0.461 79 G N 3.034 111.930 108.800 0.159 0.000 2.335 79 G HA2 0.276 4.236 3.960 -0.001 0.000 0.268 79 G HA3 0.276 4.236 3.960 -0.001 0.000 0.268 79 G C -0.156 174.815 174.900 0.119 0.000 1.228 79 G CA -0.280 44.891 45.100 0.120 0.000 0.968 79 G HN 0.533 nan 8.290 nan 0.000 0.459 80 E N 3.902 124.161 120.200 0.098 0.000 3.386 80 E HA 0.118 4.468 4.350 -0.001 0.000 0.236 80 E C -1.831 174.801 176.600 0.053 0.000 1.227 80 E CA -1.411 55.031 56.400 0.071 0.000 0.970 80 E CB 2.000 31.738 29.700 0.064 0.000 1.343 80 E HN 0.407 nan 8.360 nan 0.000 0.397 81 P HA -0.110 nan 4.420 nan 0.000 0.225 81 P C 0.539 177.855 177.300 0.028 0.000 1.148 81 P CA 1.008 64.131 63.100 0.038 0.000 0.779 81 P CB 0.561 32.282 31.700 0.036 0.000 0.780 82 E N -0.929 119.285 120.200 0.024 0.000 2.474 82 E HA 0.170 4.519 4.350 -0.001 0.000 0.195 82 E C 0.709 177.316 176.600 0.012 0.000 1.039 82 E CA -0.257 56.152 56.400 0.016 0.000 0.881 82 E CB 0.151 29.859 29.700 0.013 0.000 0.970 82 E HN 0.318 nan 8.360 nan 0.000 0.486 83 L N 0.887 122.119 121.223 0.015 0.000 2.421 83 L HA 0.271 4.611 4.340 -0.001 0.000 0.263 83 L C 0.310 177.186 176.870 0.010 0.000 1.122 83 L CA -0.402 54.443 54.840 0.008 0.000 0.804 83 L CB 1.506 43.570 42.059 0.008 0.000 1.150 83 L HN -0.081 nan 8.230 nan 0.000 0.457 84 S N 0.630 116.331 115.700 0.002 0.000 2.621 84 S HA 0.599 5.069 4.470 -0.001 0.000 0.302 84 S C -2.279 172.323 174.600 0.003 0.000 1.093 84 S CA -0.946 57.257 58.200 0.004 0.000 1.017 84 S CB 1.729 64.928 63.200 -0.001 0.000 1.077 84 S HN 0.486 nan 8.310 nan 0.000 0.517 85 P HA 0.316 nan 4.420 nan 0.000 0.276 85 P C -1.993 175.310 177.300 0.005 0.000 1.252 85 P CA -1.276 61.840 63.100 0.026 0.000 0.802 85 P CB -0.045 31.683 31.700 0.046 0.000 1.035 86 P HA -0.099 nan 4.420 nan 0.000 0.219 86 P C -0.122 177.186 177.300 0.014 0.000 1.146 86 P CA 1.438 64.450 63.100 -0.147 0.000 0.808 86 P CB 0.252 31.753 31.700 -0.331 0.000 0.779 87 D N -2.655 117.842 120.400 0.163 0.000 2.878 87 D HA 0.206 4.845 4.640 -0.001 0.000 0.211 87 D C -2.251 174.107 176.300 0.096 0.000 1.271 87 D CA -1.477 52.633 54.000 0.183 0.000 0.845 87 D CB 1.285 42.280 40.800 0.326 0.000 1.679 87 D HN -0.350 nan 8.370 nan 0.000 0.536 88 P HA -0.118 nan 4.420 nan 0.000 0.216 88 P C -0.179 177.116 177.300 -0.010 0.000 1.150 88 P CA 0.800 63.912 63.100 0.019 0.000 0.843 88 P CB 0.102 31.811 31.700 0.016 0.000 0.787 89 N N -0.118 118.575 118.700 -0.012 0.000 2.406 89 N HA 0.044 4.784 4.740 -0.001 0.000 0.251 89 N C -1.503 173.943 175.510 -0.106 0.000 1.069 89 N CA -2.331 50.684 53.050 -0.058 0.000 0.947 89 N CB 0.385 38.848 38.487 -0.040 0.000 1.111 89 N HN -0.006 nan 8.380 nan 0.000 0.497 90 P HA -0.119 nan 4.420 nan 0.000 0.225 90 P C 0.144 177.232 177.300 -0.354 0.000 1.148 90 P CA 1.140 63.971 63.100 -0.448 0.000 0.779 90 P CB 0.435 31.498 31.700 -1.062 0.000 0.780 91 E N -0.241 119.838 120.200 -0.202 0.000 2.427 91 E HA -0.066 4.284 4.350 -0.001 0.000 0.196 91 E C 0.786 177.342 176.600 -0.073 0.000 1.028 91 E CA 0.264 56.639 56.400 -0.042 0.000 0.864 91 E CB -0.088 29.610 29.700 -0.003 0.000 0.813 91 E HN 0.066 nan 8.360 nan 0.000 0.514 92 K N 2.461 122.789 120.400 -0.121 0.000 2.349 92 K HA 0.027 4.347 4.320 -0.001 0.000 0.288 92 K C -0.464 175.913 176.600 -0.371 0.000 1.058 92 K CA -0.043 56.098 56.287 -0.243 0.000 0.953 92 K CB 0.567 32.929 32.500 -0.230 0.000 0.997 92 K HN -0.067 nan 8.250 nan 0.000 0.477 93 T N 0.871 115.152 114.554 -0.455 0.000 2.929 93 T HA 0.728 5.078 4.350 -0.001 0.000 0.284 93 T C -0.237 174.053 174.700 -0.682 0.000 1.014 93 T CA -0.590 61.272 62.100 -0.397 0.000 1.051 93 T CB 0.548 69.276 68.868 -0.233 0.000 1.028 93 T HN 0.297 nan 8.240 nan 0.000 0.485 94 F N -0.582 119.366 119.950 -0.003 0.000 2.726 94 F HA 0.594 5.120 4.527 -0.001 0.000 0.324 94 F C 0.962 176.759 175.800 -0.005 0.000 1.140 94 F CA -1.057 56.943 58.000 -0.000 0.000 0.964 94 F CB 1.320 40.334 39.000 0.023 0.000 1.399 94 F HN 0.915 nan 8.300 nan 0.000 0.491 95 T N -1.095 113.596 114.554 0.229 0.000 2.732 95 T HA 0.737 5.086 4.350 -0.001 0.000 0.287 95 T C 0.150 174.934 174.700 0.139 0.000 0.993 95 T CA -0.312 61.860 62.100 0.121 0.000 0.966 95 T CB 1.129 70.046 68.868 0.082 0.000 1.047 95 T HN 0.755 nan 8.240 nan 0.000 0.527 96 R N -1.093 119.469 120.500 0.103 0.000 4.143 96 R HA 0.005 4.344 4.340 -0.001 0.000 0.287 96 R C 0.135 176.533 176.300 0.163 0.000 0.241 96 R CA 0.021 56.185 56.100 0.106 0.000 0.978 96 R CB -1.761 28.590 30.300 0.084 0.000 1.123 96 R HN 1.268 nan 8.270 nan 0.000 0.499 97 A N 0.643 123.577 122.820 0.191 0.000 2.566 97 A HA 0.101 4.420 4.320 -0.001 0.000 0.245 97 A C 0.189 178.033 177.584 0.434 0.000 1.056 97 A CA 0.728 52.946 52.037 0.301 0.000 0.757 97 A CB -0.071 19.119 19.000 0.316 0.000 0.979 97 A HN 0.577 nan 8.150 nan 0.000 0.508 98 Y N 3.181 123.612 120.300 0.217 0.000 2.439 98 Y HA 0.186 4.735 4.550 -0.001 0.000 0.281 98 Y C 0.825 176.808 175.900 0.138 0.000 1.145 98 Y CA 1.524 59.733 58.100 0.182 0.000 1.252 98 Y CB 0.124 38.669 38.460 0.141 0.000 1.271 98 Y HN 0.867 nan 8.280 nan 0.000 0.516 99 H N -1.077 117.913 119.070 -0.134 0.000 3.014 99 H HA 0.496 5.051 4.556 -0.001 0.000 0.337 99 H C -2.201 173.013 175.328 -0.189 0.000 1.320 99 H CA -1.233 54.550 56.048 -0.442 0.000 1.128 99 H CB 1.471 30.889 29.762 -0.572 0.000 1.862 99 H HN 0.256 nan 8.280 nan 0.000 0.536 100 L N 1.696 122.853 121.223 -0.111 0.000 2.356 100 L HA 0.771 5.111 4.340 -0.001 0.000 0.277 100 L C -0.985 175.799 176.870 -0.144 0.000 0.996 100 L CA -0.297 54.508 54.840 -0.059 0.000 0.822 100 L CB 1.262 43.427 42.059 0.177 0.000 1.256 100 L HN 0.906 nan 8.230 nan 0.000 0.413 101 A N 4.578 127.270 122.820 -0.215 0.000 2.331 101 A HA 0.791 5.110 4.320 -0.001 0.000 0.320 101 A C -1.326 176.080 177.584 -0.296 0.000 1.138 101 A CA -0.349 51.594 52.037 -0.158 0.000 0.790 101 A CB 0.446 19.435 19.000 -0.018 0.000 1.206 101 A HN 0.568 nan 8.150 nan 0.000 0.470 102 F N 0.732 120.702 119.950 0.033 0.000 2.450 102 F HA 0.437 4.963 4.527 -0.001 0.000 0.332 102 F C 0.376 176.201 175.800 0.042 0.000 1.093 102 F CA -0.266 57.763 58.000 0.048 0.000 1.003 102 F CB 1.887 40.927 39.000 0.066 0.000 1.151 102 F HN 0.666 nan 8.300 nan 0.000 0.474 103 D N 2.425 122.960 120.400 0.225 0.000 2.193 103 D HA 0.564 5.203 4.640 -0.001 0.000 0.249 103 D C -1.134 175.254 176.300 0.146 0.000 1.034 103 D CA -0.166 53.920 54.000 0.143 0.000 0.902 103 D CB 1.154 42.010 40.800 0.092 0.000 1.182 103 D HN 0.513 nan 8.370 nan 0.000 0.436 104 I N 1.804 122.450 120.570 0.126 0.000 2.802 104 I HA 0.212 4.381 4.170 -0.001 0.000 0.298 104 I C -1.011 175.160 176.117 0.091 0.000 1.176 104 I CA -0.948 60.415 61.300 0.106 0.000 1.025 104 I CB 1.907 39.977 38.000 0.116 0.000 1.243 104 I HN 0.349 nan 8.210 nan 0.000 0.424 105 D N 7.453 127.891 120.400 0.064 0.000 2.533 105 D HA 0.019 4.659 4.640 -0.001 0.000 0.236 105 D C -1.856 174.486 176.300 0.070 0.000 1.137 105 D CA -0.992 53.038 54.000 0.050 0.000 0.867 105 D CB 1.728 42.548 40.800 0.033 0.000 1.170 105 D HN 0.279 nan 8.370 nan 0.000 0.474 106 P HA -0.152 nan 4.420 nan 0.000 0.217 106 P C 0.939 178.284 177.300 0.075 0.000 1.148 106 P CA 1.108 64.237 63.100 0.047 0.000 0.828 106 P CB 0.248 31.950 31.700 0.003 0.000 0.783 107 Q N -1.377 118.454 119.800 0.052 0.000 2.472 107 Q HA 0.090 4.429 4.340 -0.001 0.000 0.208 107 Q C 1.560 177.589 176.000 0.049 0.000 0.958 107 Q CA 0.766 56.595 55.803 0.045 0.000 0.932 107 Q CB -0.203 28.549 28.738 0.023 0.000 1.007 107 Q HN 0.401 nan 8.270 nan 0.000 0.508 108 L N -1.382 119.880 121.223 0.064 0.000 2.766 108 L HA 0.148 4.487 4.340 -0.001 0.000 0.242 108 L C 1.445 178.342 176.870 0.044 0.000 1.136 108 L CA -0.217 54.643 54.840 0.033 0.000 0.933 108 L CB -0.044 42.021 42.059 0.010 0.000 1.241 108 L HN 0.023 nan 8.230 nan 0.000 0.522 109 F N 1.798 121.731 119.950 -0.030 0.000 2.095 109 F HA -0.249 4.277 4.527 -0.002 0.000 0.298 109 F C 2.111 177.885 175.800 -0.043 0.000 1.104 109 F CA 1.874 59.855 58.000 -0.033 0.000 1.232 109 F CB 0.086 39.071 39.000 -0.026 0.000 0.987 109 F HN 0.151 nan 8.300 nan 0.000 0.475 110 D N 0.006 120.423 120.400 0.028 0.000 2.123 110 D HA -0.217 4.422 4.640 -0.001 0.000 0.196 110 D C 2.265 178.465 176.300 -0.166 0.000 0.992 110 D CA 1.323 55.280 54.000 -0.072 0.000 0.833 110 D CB -0.442 40.375 40.800 0.027 0.000 0.954 110 D HN 0.166 nan 8.370 nan 0.000 0.455 111 R N 1.571 121.996 120.500 -0.125 0.000 2.091 111 R HA -0.073 4.267 4.340 -0.001 0.000 0.238 111 R C 1.977 178.154 176.300 -0.205 0.000 1.136 111 R CA 1.812 57.831 56.100 -0.135 0.000 0.959 111 R CB -0.907 29.335 30.300 -0.096 0.000 0.856 111 R HN 0.083 nan 8.270 nan 0.000 0.437 112 A N -0.214 122.445 122.820 -0.268 0.000 1.902 112 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 112 A C 2.379 179.723 177.584 -0.400 0.000 1.181 112 A CA 1.795 53.633 52.037 -0.332 0.000 0.623 112 A CB -0.762 18.026 19.000 -0.353 0.000 0.818 112 A HN 0.185 nan 8.150 nan 0.000 0.443 113 V N -0.219 119.408 119.914 -0.478 0.000 2.343 113 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 113 V C 2.734 178.666 176.094 -0.271 0.000 1.051 113 V CA 2.475 64.534 62.300 -0.401 0.000 1.036 113 V CB -1.241 30.352 31.823 -0.384 0.000 0.654 113 V HN 0.618 nan 8.190 nan 0.000 0.451 114 T N -0.246 114.175 114.554 -0.222 0.000 2.821 114 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 114 T C 1.960 176.557 174.700 -0.172 0.000 1.046 114 T CA 1.473 63.476 62.100 -0.161 0.000 1.139 114 T CB -0.176 68.618 68.868 -0.123 0.000 0.871 114 T HN 0.272 nan 8.240 nan 0.000 0.454 115 V N 1.457 121.246 119.914 -0.208 0.000 2.295 115 V HA -0.146 3.974 4.120 -0.001 0.000 0.246 115 V C 2.375 178.320 176.094 -0.248 0.000 1.049 115 V CA 1.468 63.639 62.300 -0.215 0.000 1.024 115 V CB -0.578 31.098 31.823 -0.245 0.000 0.648 115 V HN 0.492 nan 8.190 nan 0.000 0.447 116 I N 0.492 120.866 120.570 -0.328 0.000 2.208 116 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 116 I C 2.534 178.517 176.117 -0.223 0.000 1.097 116 I CA 1.743 62.818 61.300 -0.374 0.000 1.363 116 I CB -0.874 36.812 38.000 -0.523 0.000 1.051 116 I HN 0.416 nan 8.210 nan 0.000 0.413 117 G N 0.093 108.785 108.800 -0.179 0.000 2.404 117 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.215 117 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.215 117 G C 1.520 176.369 174.900 -0.085 0.000 1.174 117 G CA 0.387 45.420 45.100 -0.112 0.000 0.780 117 G HN 0.381 nan 8.290 nan 0.000 0.537 118 E N 0.499 120.644 120.200 -0.092 0.000 2.204 118 E HA -0.059 4.291 4.350 -0.001 0.000 0.195 118 E C 1.428 177.998 176.600 -0.049 0.000 0.990 118 E CA 0.419 56.780 56.400 -0.066 0.000 0.821 118 E CB 0.011 29.669 29.700 -0.070 0.000 0.750 118 E HN 0.349 nan 8.360 nan 0.000 0.477 119 N N 0.715 119.376 118.700 -0.065 0.000 2.268 119 N HA 0.018 4.757 4.740 -0.001 0.000 0.204 119 N C -0.609 174.898 175.510 -0.004 0.000 1.124 119 N CA 0.145 53.180 53.050 -0.026 0.000 0.838 119 N CB 0.501 38.959 38.487 -0.048 0.000 0.994 119 N HN 0.050 nan 8.380 nan 0.000 0.489 120 K N 0.647 121.035 120.400 -0.021 0.000 3.071 120 K HA -0.173 4.147 4.320 -0.001 0.000 0.262 120 K C -0.488 176.122 176.600 0.017 0.000 0.977 120 K CA 0.547 56.832 56.287 -0.003 0.000 0.721 120 K CB -1.496 31.010 32.500 0.010 0.000 1.293 120 K HN 0.337 nan 8.250 nan 0.000 0.475 121 I N 1.218 121.784 120.570 -0.006 0.000 2.325 121 I HA 0.193 4.362 4.170 -0.001 0.000 0.291 121 I C 0.957 177.096 176.117 0.036 0.000 1.019 121 I CA -0.477 60.846 61.300 0.038 0.000 1.302 121 I CB 1.261 39.258 38.000 -0.005 0.000 1.401 121 I HN 0.215 nan 8.210 nan 0.000 0.485 122 A N 7.941 130.821 122.820 0.100 0.000 2.477 122 A HA 0.394 4.713 4.320 -0.001 0.000 0.246 122 A C -0.078 177.590 177.584 0.140 0.000 1.078 122 A CA -0.059 52.044 52.037 0.109 0.000 0.770 122 A CB -0.012 19.071 19.000 0.139 0.000 1.011 122 A HN 0.687 nan 8.150 nan 0.000 0.494 123 I N 2.849 123.481 120.570 0.102 0.000 2.312 123 I HA 0.204 4.374 4.170 -0.001 0.000 0.291 123 I C 1.407 177.598 176.117 0.122 0.000 1.031 123 I CA -0.221 61.153 61.300 0.123 0.000 1.293 123 I CB 1.498 39.540 38.000 0.071 0.000 1.403 123 I HN 0.829 nan 8.210 nan 0.000 0.484 124 A N 5.333 128.207 122.820 0.089 0.000 1.898 124 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 124 A C 0.725 178.389 177.584 0.134 0.000 1.181 124 A CA 1.526 53.584 52.037 0.034 0.000 0.620 124 A CB -0.199 18.604 19.000 -0.328 0.000 0.819 124 A HN 0.785 nan 8.150 nan 0.000 0.442 125 H N -3.647 115.454 119.070 0.052 0.000 3.046 125 H HA 0.491 5.046 4.556 -0.001 0.000 0.363 125 H C 0.088 175.536 175.328 0.201 0.000 1.203 125 H CA 0.267 56.353 56.048 0.063 0.000 1.169 125 H CB 0.872 30.564 29.762 -0.116 0.000 1.851 125 H HN 1.080 nan 8.280 nan 0.000 0.546 126 G N 2.728 111.202 108.800 -0.543 0.000 2.615 126 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.218 126 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.218 126 G C -2.366 172.493 174.900 -0.068 0.000 1.339 126 G CA -0.567 44.351 45.100 -0.303 0.000 0.884 126 G HN 0.734 nan 8.290 nan 0.000 0.559 127 P HA 0.477 nan 4.420 nan 0.000 0.269 127 P C 0.061 177.382 177.300 0.035 0.000 1.215 127 P CA 0.539 63.701 63.100 0.103 0.000 0.780 127 P CB 1.216 33.043 31.700 0.212 0.000 0.898 128 V N -1.308 118.633 119.914 0.045 0.000 2.823 128 V HA 0.736 4.855 4.120 -0.001 0.000 0.312 128 V C -0.441 175.627 176.094 -0.044 0.000 1.072 128 V CA -0.533 61.764 62.300 -0.006 0.000 0.937 128 V CB 1.854 33.679 31.823 0.004 0.000 1.013 128 V HN 0.522 nan 8.190 nan 0.000 0.430 129 T N 4.478 119.005 114.554 -0.045 0.000 2.824 129 T HA 0.782 5.131 4.350 -0.001 0.000 0.282 129 T C -0.351 174.316 174.700 -0.055 0.000 0.993 129 T CA -0.600 61.449 62.100 -0.086 0.000 0.967 129 T CB 1.643 70.472 68.868 -0.065 0.000 0.960 129 T HN 0.901 nan 8.240 nan 0.000 0.441 133 G N 0.800 109.557 108.800 -0.072 0.000 2.749 133 G HA2 0.731 4.691 3.960 -0.001 0.000 0.300 133 G HA3 0.731 4.691 3.960 -0.001 0.000 0.300 133 G C -1.939 172.841 174.900 -0.199 0.000 1.352 133 G CA -1.043 43.983 45.100 -0.124 0.000 0.789 133 G HN 0.608 nan 8.290 nan 0.000 0.509 134 R N -1.343 118.947 120.500 -0.351 0.000 2.807 134 R HA 0.743 5.082 4.340 -0.001 0.000 0.276 134 R C -0.560 175.437 176.300 -0.506 0.000 0.979 134 R CA -0.729 55.020 56.100 -0.585 0.000 0.928 134 R CB 2.514 32.090 30.300 -1.206 0.000 1.191 134 R HN 0.924 nan 8.270 nan 0.000 0.471 135 G N 0.176 108.836 108.800 -0.233 0.000 2.720 135 G HA2 0.523 4.482 3.960 -0.001 0.000 0.295 135 G HA3 0.523 4.482 3.960 -0.001 0.000 0.295 135 G C -1.969 173.041 174.900 0.184 0.000 1.437 135 G CA -0.455 44.659 45.100 0.023 0.000 0.886 135 G HN 0.381 nan 8.290 nan 0.000 0.509 136 V N 0.809 120.748 119.914 0.042 0.000 2.808 136 V HA 0.788 4.907 4.120 -0.001 0.000 0.308 136 V C -1.811 174.207 176.094 -0.126 0.000 1.099 136 V CA -0.916 61.425 62.300 0.069 0.000 0.920 136 V CB 1.667 33.553 31.823 0.104 0.000 1.014 136 V HN 0.732 nan 8.190 nan 0.000 0.425 137 Y N 6.686 127.045 120.300 0.097 0.000 2.429 137 Y HA 0.843 5.393 4.550 -0.001 0.000 0.342 137 Y C -0.179 175.728 175.900 0.011 0.000 1.004 137 Y CA -0.772 57.276 58.100 -0.087 0.000 1.075 137 Y CB 2.005 40.350 38.460 -0.193 0.000 1.214 137 Y HN 0.726 nan 8.280 nan 0.000 0.455 138 F N -0.958 118.942 119.950 -0.083 0.000 2.693 138 F HA 0.645 5.171 4.527 -0.001 0.000 0.309 138 F C -2.067 173.631 175.800 -0.170 0.000 1.129 138 F CA -1.972 55.944 58.000 -0.139 0.000 0.948 138 F CB 0.912 39.924 39.000 0.020 0.000 1.315 138 F HN 0.221 nan 8.300 nan 0.000 0.447 139 Y N 1.413 121.841 120.300 0.214 0.000 2.320 139 Y HA 0.361 4.911 4.550 -0.001 0.000 0.324 139 Y C 0.433 176.334 175.900 0.002 0.000 1.190 139 Y CA -0.637 57.505 58.100 0.070 0.000 1.215 139 Y CB 0.680 39.175 38.460 0.059 0.000 1.221 139 Y HN 0.715 nan 8.280 nan 0.000 0.486 140 D N 1.911 122.296 120.400 -0.026 0.000 2.451 140 D HA 0.181 4.820 4.640 -0.001 0.000 0.259 140 D C -2.131 173.928 176.300 -0.403 0.000 1.201 140 D CA -2.264 51.280 54.000 -0.760 0.000 1.028 140 D CB 0.271 40.764 40.800 -0.511 0.000 1.095 140 D HN 0.187 nan 8.370 nan 0.000 0.539 141 P HA -0.113 nan 4.420 nan 0.000 0.218 141 P C 0.354 177.631 177.300 -0.039 0.000 1.146 141 P CA 1.282 64.282 63.100 -0.167 0.000 0.820 141 P CB 0.152 31.787 31.700 -0.109 0.000 0.778 142 D N -2.758 117.648 120.400 0.010 0.000 2.349 142 D HA 0.131 4.770 4.640 -0.001 0.000 0.214 142 D C 1.387 177.735 176.300 0.080 0.000 1.063 142 D CA 0.866 54.904 54.000 0.063 0.000 0.847 142 D CB 0.341 41.203 40.800 0.103 0.000 0.933 142 D HN 0.164 nan 8.370 nan 0.000 0.513 143 G N 1.294 110.146 108.800 0.086 0.000 2.159 143 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.227 143 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.227 143 G C 0.079 175.123 174.900 0.241 0.000 0.986 143 G CA -0.193 44.932 45.100 0.042 0.000 0.651 143 G HN 0.286 nan 8.290 nan 0.000 0.523 147 E N 5.703 125.688 120.200 -0.357 0.000 2.222 147 E HA 0.727 5.076 4.350 -0.001 0.000 0.267 147 E C -1.651 174.876 176.600 -0.122 0.000 0.884 147 E CA -0.590 55.545 56.400 -0.442 0.000 0.764 147 E CB 2.344 31.743 29.700 -0.501 0.000 1.169 147 E HN 0.538 nan 8.360 nan 0.000 0.413 148 I N 4.430 124.980 120.570 -0.033 0.000 2.406 148 I HA 0.446 4.616 4.170 -0.001 0.000 0.290 148 I C -0.564 175.654 176.117 0.168 0.000 0.999 148 I CA -0.797 60.600 61.300 0.162 0.000 1.124 148 I CB 1.407 39.536 38.000 0.214 0.000 1.289 148 I HN 0.541 nan 8.210 nan 0.000 0.441 149 R N 5.202 125.798 120.500 0.161 0.000 2.799 149 R HA 0.866 5.205 4.340 -0.001 0.000 0.270 149 R C -1.174 175.184 176.300 0.096 0.000 1.010 149 R CA -0.784 55.380 56.100 0.107 0.000 0.916 149 R CB 1.137 31.431 30.300 -0.010 0.000 1.228 149 R HN 0.679 nan 8.270 nan 0.000 0.469 150 C N -1.290 117.990 119.300 -0.033 0.000 3.090 150 C HA 0.707 5.166 4.460 -0.001 0.000 0.305 150 C C -0.722 174.219 174.990 -0.081 0.000 1.292 150 C CA -0.887 58.114 59.018 -0.028 0.000 1.482 150 C CB 1.810 29.545 27.740 -0.008 0.000 1.897 150 C HN 0.864 nan 8.230 nan 0.000 0.469 151 D N 2.233 122.607 120.400 -0.043 0.000 2.414 151 D HA 0.444 5.083 4.640 -0.001 0.000 0.259 151 D C -2.156 174.106 176.300 -0.063 0.000 1.269 151 D CA -0.368 53.606 54.000 -0.044 0.000 1.028 151 D CB 0.307 41.096 40.800 -0.019 0.000 1.093 151 D HN 0.578 nan 8.370 nan 0.000 0.545 152 P HA 0.086 nan 4.420 nan 0.000 0.274 152 P C -0.324 176.954 177.300 -0.038 0.000 1.237 152 P CA -0.268 62.800 63.100 -0.052 0.000 0.793 152 P CB 0.725 32.403 31.700 -0.038 0.000 0.977 153 E N 0.000 120.179 120.200 -0.036 0.000 2.725 153 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 153 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 153 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440