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 1u58_1_A DATA FIRST_RESID 8 DATA SEQUENCE ESGLRYAYTL VVDGTANTRR cFGTGHVDGE AFVGYSNNKT HGIGRWVNAS DATA SEQUENCE HVEEENKEFV RQcKELQAEL DKMQNNSKVI GVKTVQLDVG cTSKIEKHYA DATA SEQUENCE YDGNETEXXX XXXXXXXXXX cQKKLTEYRK LVLASAVSPQ LEVERRSSGR DATA SEQUENCE EGGMRLRcFA RDYYPADLEI RWWKDDGGGG ALPQTSKQHH DPLPSGNGLY DATA SEQUENCE QKHIDVYVDG GLEHVYScRV KGIATGLELQ IVRWK 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.596 176.600 -0.006 0.000 1.382 8 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 8 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 9 S N -0.275 115.422 115.700 -0.005 0.000 2.547 9 S HA 0.284 4.753 4.470 -0.002 0.000 0.235 9 S C 1.427 176.039 174.600 0.020 0.000 0.980 9 S CA 0.905 59.105 58.200 0.001 0.000 0.941 9 S CB -0.317 62.875 63.200 -0.013 0.000 0.763 9 S HN 0.612 nan 8.310 nan 0.000 0.532 10 G N 1.137 109.948 108.800 0.019 0.000 2.539 10 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.256 10 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.256 10 G C -0.543 174.387 174.900 0.051 0.000 1.233 10 G CA -0.089 45.027 45.100 0.027 0.000 0.936 10 G HN 1.017 nan 8.290 nan 0.000 0.571 11 L N 1.781 123.044 121.223 0.066 0.000 2.255 11 L HA 0.766 5.105 4.340 -0.002 0.000 0.289 11 L C 0.202 177.123 176.870 0.084 0.000 1.046 11 L CA -0.511 54.381 54.840 0.087 0.000 0.816 11 L CB 0.586 42.722 42.059 0.128 0.000 1.197 11 L HN 0.609 nan 8.230 nan 0.000 0.427 12 R N 4.831 125.348 120.500 0.028 0.000 2.628 12 R HA 0.416 4.754 4.340 -0.002 0.000 0.288 12 R C -1.630 174.665 176.300 -0.007 0.000 0.980 12 R CA -0.572 55.574 56.100 0.078 0.000 0.891 12 R CB 1.636 31.988 30.300 0.088 0.000 1.188 12 R HN 0.491 nan 8.270 nan 0.000 0.450 13 Y N -0.015 120.434 120.300 0.249 0.000 2.364 13 Y HA 0.550 5.099 4.550 -0.002 0.000 0.340 13 Y C 0.252 176.291 175.900 0.231 0.000 0.975 13 Y CA -0.898 57.337 58.100 0.224 0.000 1.089 13 Y CB 2.295 40.873 38.460 0.196 0.000 1.192 13 Y HN 0.671 nan 8.280 nan 0.000 0.454 14 A N 4.417 127.421 122.820 0.306 0.000 2.280 14 A HA 0.586 4.905 4.320 -0.002 0.000 0.320 14 A C -1.559 176.097 177.584 0.120 0.000 1.366 14 A CA -0.425 51.743 52.037 0.218 0.000 0.938 14 A CB -0.385 18.728 19.000 0.190 0.000 1.157 14 A HN 0.762 nan 8.150 nan 0.000 0.536 15 Y N 1.018 121.370 120.300 0.087 0.000 2.361 15 Y HA 0.563 5.112 4.550 -0.002 0.000 0.332 15 Y C 0.718 176.539 175.900 -0.131 0.000 1.101 15 Y CA 0.050 58.158 58.100 0.012 0.000 1.137 15 Y CB 2.470 40.950 38.460 0.033 0.000 1.207 15 Y HN 0.551 nan 8.280 nan 0.000 0.463 16 T N 4.519 118.953 114.554 -0.201 0.000 2.881 16 T HA 0.440 4.789 4.350 -0.002 0.000 0.290 16 T C -1.692 172.834 174.700 -0.290 0.000 1.000 16 T CA -0.573 61.299 62.100 -0.379 0.000 0.978 16 T CB 1.203 69.478 68.868 -0.988 0.000 0.997 16 T HN 0.347 nan 8.240 nan 0.000 0.443 17 L N 5.069 126.245 121.223 -0.077 0.000 2.341 17 L HA 0.827 5.166 4.340 -0.002 0.000 0.278 17 L C -0.749 176.141 176.870 0.033 0.000 1.005 17 L CA -0.790 54.054 54.840 0.008 0.000 0.818 17 L CB 1.526 43.621 42.059 0.060 0.000 1.259 17 L HN 0.534 nan 8.230 nan 0.000 0.418 18 V N 3.258 123.218 119.914 0.077 0.000 2.459 18 V HA 0.768 4.887 4.120 -0.002 0.000 0.295 18 V C -0.697 175.437 176.094 0.066 0.000 1.029 18 V CA -0.664 61.690 62.300 0.090 0.000 0.874 18 V CB 1.546 33.462 31.823 0.154 0.000 0.985 18 V HN 0.479 nan 8.190 nan 0.000 0.438 19 V N 3.860 123.797 119.914 0.040 0.000 2.378 19 V HA 0.450 4.569 4.120 -0.002 0.000 0.288 19 V C -0.577 175.529 176.094 0.020 0.000 1.016 19 V CA -0.116 62.197 62.300 0.021 0.000 0.840 19 V CB 1.371 33.189 31.823 -0.008 0.000 0.994 19 V HN 1.006 nan 8.190 nan 0.000 0.431 20 D N 3.828 124.241 120.400 0.022 0.000 2.443 20 D HA 0.345 4.984 4.640 -0.002 0.000 0.221 20 D C 1.095 177.401 176.300 0.010 0.000 1.097 20 D CA 0.109 54.120 54.000 0.017 0.000 0.865 20 D CB 1.895 42.706 40.800 0.020 0.000 1.034 20 D HN 0.589 nan 8.370 nan 0.000 0.511 21 G N 2.217 111.019 108.800 0.004 0.000 2.421 21 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.217 21 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.217 21 G C 1.303 176.204 174.900 0.001 0.000 1.143 21 G CA 1.159 46.258 45.100 -0.001 0.000 0.784 21 G HN 0.520 nan 8.290 nan 0.000 0.541 22 T N 1.120 115.676 114.554 0.003 0.000 2.623 22 T HA 0.180 4.529 4.350 -0.002 0.000 0.254 22 T C 2.067 176.770 174.700 0.005 0.000 1.075 22 T CA 1.554 63.656 62.100 0.003 0.000 1.177 22 T CB -0.549 68.321 68.868 0.004 0.000 0.869 22 T HN 0.266 nan 8.240 nan 0.000 0.403 23 A N 1.596 124.419 122.820 0.006 0.000 2.810 23 A HA 0.303 4.622 4.320 -0.002 0.000 0.247 23 A C 0.472 178.061 177.584 0.008 0.000 1.576 23 A CA -0.230 51.811 52.037 0.006 0.000 1.294 23 A CB -1.873 17.131 19.000 0.006 0.000 0.976 23 A HN 0.755 nan 8.150 nan 0.000 0.631 24 N N 0.865 119.570 118.700 0.008 0.000 2.391 24 N HA -0.133 4.606 4.740 -0.002 0.000 0.316 24 N C -0.430 175.088 175.510 0.014 0.000 1.189 24 N CA 1.436 54.492 53.050 0.010 0.000 0.861 24 N CB -0.114 38.378 38.487 0.008 0.000 1.098 24 N HN 0.362 nan 8.380 nan 0.000 0.558 25 T N 2.876 117.441 114.554 0.018 0.000 3.011 25 T HA 0.436 4.785 4.350 -0.002 0.000 0.303 25 T C -1.179 173.541 174.700 0.033 0.000 0.997 25 T CA -0.832 61.282 62.100 0.024 0.000 1.007 25 T CB 0.632 69.513 68.868 0.022 0.000 1.017 25 T HN 0.414 nan 8.240 nan 0.000 0.443 26 R N 3.277 123.801 120.500 0.040 0.000 2.539 26 R HA 0.618 4.957 4.340 -0.002 0.000 0.295 26 R C -0.824 175.518 176.300 0.071 0.000 1.138 26 R CA -1.125 55.006 56.100 0.052 0.000 0.936 26 R CB 1.606 31.933 30.300 0.044 0.000 1.182 26 R HN 0.583 nan 8.270 nan 0.000 0.459 27 R N 0.703 121.259 120.500 0.095 0.000 2.670 27 R HA 0.656 4.995 4.340 -0.002 0.000 0.289 27 R C -1.088 175.315 176.300 0.173 0.000 0.965 27 R CA -0.804 55.369 56.100 0.123 0.000 0.899 27 R CB 1.959 32.326 30.300 0.111 0.000 1.173 27 R HN 0.515 nan 8.270 nan 0.000 0.456 28 c N 4.164 122.878 118.600 0.191 0.000 2.382 28 c HA 0.821 5.390 4.570 -0.002 0.000 0.327 28 c C -0.918 173.342 174.090 0.283 0.000 1.250 28 c CA -0.626 55.833 56.329 0.217 0.000 1.707 28 c CB -0.046 42.637 42.510 0.289 0.000 2.272 28 c HN 0.850 nan 8.230 nan 0.000 0.506 29 F N 3.595 123.626 119.950 0.134 0.000 2.599 29 F HA 0.914 5.440 4.527 -0.002 0.000 0.311 29 F C -0.165 175.675 175.800 0.066 0.000 1.076 29 F CA -0.430 57.595 58.000 0.041 0.000 0.937 29 F CB 1.286 40.256 39.000 -0.049 0.000 1.282 29 F HN 0.821 nan 8.300 nan 0.000 0.460 30 G N 0.099 108.941 108.800 0.069 0.000 2.684 30 G HA2 0.661 4.620 3.960 -0.002 0.000 0.290 30 G HA3 0.661 4.620 3.960 -0.002 0.000 0.290 30 G C -1.851 172.950 174.900 -0.165 0.000 1.425 30 G CA -0.764 44.253 45.100 -0.138 0.000 0.822 30 G HN 1.031 nan 8.290 nan 0.000 0.482 31 T N -1.969 112.571 114.554 -0.022 0.000 2.933 31 T HA 0.756 5.105 4.350 -0.002 0.000 0.305 31 T C -0.034 174.633 174.700 -0.056 0.000 1.092 31 T CA -0.361 61.679 62.100 -0.099 0.000 1.008 31 T CB 2.035 70.839 68.868 -0.107 0.000 1.102 31 T HN 1.262 nan 8.240 nan 0.000 0.469 32 G N 0.750 109.358 108.800 -0.321 0.000 2.420 32 G HA2 0.669 4.628 3.960 -0.002 0.000 0.331 32 G HA3 0.669 4.628 3.960 -0.002 0.000 0.331 32 G C -1.544 172.939 174.900 -0.694 0.000 1.168 32 G CA -0.697 44.042 45.100 -0.602 0.000 0.936 32 G HN 0.835 nan 8.290 nan 0.000 0.479 33 H N -0.777 118.312 119.070 0.032 0.000 2.806 33 H HA 0.526 5.081 4.556 -0.002 0.000 0.367 33 H C -0.824 174.667 175.328 0.271 0.000 1.136 33 H CA -0.702 55.493 56.048 0.245 0.000 1.178 33 H CB 2.457 32.272 29.762 0.089 0.000 1.718 33 H HN 0.354 nan 8.280 nan 0.000 0.540 34 V N 2.851 122.980 119.914 0.359 0.000 2.334 34 V HA 0.146 4.265 4.120 -0.002 0.000 0.281 34 V C -0.356 175.798 176.094 0.100 0.000 1.016 34 V CA -0.748 61.636 62.300 0.140 0.000 0.832 34 V CB 0.964 32.777 31.823 -0.018 0.000 0.999 34 V HN 0.979 nan 8.190 nan 0.000 0.439 35 D N 4.725 125.162 120.400 0.061 0.000 2.689 35 D HA -0.203 4.436 4.640 -0.002 0.000 0.237 35 D C 1.317 177.635 176.300 0.029 0.000 1.148 35 D CA 1.666 55.681 54.000 0.024 0.000 0.656 35 D CB -1.054 39.739 40.800 -0.011 0.000 1.050 35 D HN 1.318 nan 8.370 nan 0.000 0.426 36 G N -0.469 108.368 108.800 0.063 0.000 2.241 36 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.244 36 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.244 36 G C 0.150 175.144 174.900 0.155 0.000 0.998 36 G CA 0.449 45.571 45.100 0.036 0.000 0.621 36 G HN 0.514 nan 8.290 nan 0.000 0.519 37 E N 1.319 121.638 120.200 0.197 0.000 2.115 37 E HA 0.704 5.052 4.350 -0.002 0.000 0.282 37 E C 0.562 177.364 176.600 0.336 0.000 0.987 37 E CA 0.324 56.859 56.400 0.225 0.000 0.797 37 E CB 0.788 30.546 29.700 0.096 0.000 1.086 37 E HN 0.922 nan 8.360 nan 0.000 0.397 38 A N 4.289 127.285 122.820 0.294 0.000 2.462 38 A HA 0.318 4.637 4.320 -0.002 0.000 0.243 38 A C 0.145 177.794 177.584 0.108 0.000 1.076 38 A CA 0.102 52.135 52.037 -0.007 0.000 0.773 38 A CB -0.290 18.649 19.000 -0.102 0.000 1.010 38 A HN 0.821 nan 8.150 nan 0.000 0.493 39 F N 0.721 120.562 119.950 -0.183 0.000 2.831 39 F HA 0.482 5.008 4.527 -0.001 0.000 0.334 39 F C -0.223 175.400 175.800 -0.295 0.000 1.071 39 F CA -0.185 57.634 58.000 -0.301 0.000 1.172 39 F CB 0.039 38.794 39.000 -0.409 0.000 1.054 39 F HN 0.430 nan 8.300 nan 0.000 0.572 40 V N -0.603 118.809 119.914 -0.837 0.000 2.932 40 V HA 0.955 5.074 4.120 -0.002 0.000 0.307 40 V C -0.400 175.364 176.094 -0.550 0.000 1.147 40 V CA -0.717 61.203 62.300 -0.633 0.000 0.951 40 V CB 0.934 32.452 31.823 -0.509 0.000 1.031 40 V HN 0.387 nan 8.190 nan 0.000 0.426 41 G N 1.825 110.193 108.800 -0.720 0.000 2.566 41 G HA2 0.648 4.607 3.960 -0.002 0.000 0.311 41 G HA3 0.648 4.607 3.960 -0.002 0.000 0.311 41 G C -2.118 172.276 174.900 -0.844 0.000 1.322 41 G CA -0.784 43.868 45.100 -0.746 0.000 0.969 41 G HN 1.229 nan 8.290 nan 0.000 0.490 42 Y N 2.331 122.136 120.300 -0.824 0.000 2.338 42 Y HA 0.656 5.205 4.550 -0.002 0.000 0.333 42 Y C -0.222 175.503 175.900 -0.290 0.000 0.968 42 Y CA -1.015 56.646 58.100 -0.732 0.000 1.123 42 Y CB 1.998 39.594 38.460 -1.441 0.000 1.165 42 Y HN 0.857 nan 8.280 nan 0.000 0.452 43 S N 3.852 119.131 115.700 -0.703 0.000 2.543 43 S HA 0.360 4.829 4.470 -0.002 0.000 0.274 43 S C -1.085 173.239 174.600 -0.460 0.000 1.149 43 S CA -1.003 56.910 58.200 -0.480 0.000 0.866 43 S CB 1.392 64.470 63.200 -0.204 0.000 1.111 43 S HN 0.753 nan 8.310 nan 0.000 0.457 44 N N 2.167 120.666 118.700 -0.336 0.000 2.747 44 N HA -0.167 4.572 4.740 -0.002 0.000 0.249 44 N C -0.270 175.108 175.510 -0.221 0.000 1.107 44 N CA 1.218 54.144 53.050 -0.206 0.000 0.707 44 N CB -1.779 36.620 38.487 -0.146 0.000 1.054 44 N HN 0.891 nan 8.380 nan 0.000 0.555 45 N N -2.211 116.270 118.700 -0.366 0.000 2.829 45 N HA -0.193 4.546 4.740 -0.002 0.000 0.250 45 N C -0.758 174.748 175.510 -0.005 0.000 1.090 45 N CA 1.308 54.281 53.050 -0.130 0.000 0.781 45 N CB -0.704 37.793 38.487 0.017 0.000 1.124 45 N HN 0.609 nan 8.380 nan 0.000 0.559 46 K N 0.044 120.348 120.400 -0.161 0.000 2.527 46 K HA 0.442 4.761 4.320 -0.002 0.000 0.260 46 K C -0.784 175.846 176.600 0.050 0.000 0.937 46 K CA -0.452 55.856 56.287 0.035 0.000 0.826 46 K CB 2.032 34.533 32.500 0.001 0.000 1.359 46 K HN -0.146 nan 8.250 nan 0.000 0.434 47 T N 2.184 116.823 114.554 0.141 0.000 2.855 47 T HA 0.407 4.756 4.350 -0.002 0.000 0.281 47 T C -0.825 173.881 174.700 0.010 0.000 1.007 47 T CA -0.818 61.303 62.100 0.035 0.000 1.009 47 T CB 0.659 69.611 68.868 0.141 0.000 0.983 47 T HN 0.616 nan 8.240 nan 0.000 0.455 48 H N -0.521 118.518 119.070 -0.050 0.000 2.895 48 H HA 0.666 5.221 4.556 -0.002 0.000 0.373 48 H C 0.011 175.288 175.328 -0.086 0.000 1.174 48 H CA -1.156 54.857 56.048 -0.058 0.000 1.144 48 H CB 1.144 30.858 29.762 -0.079 0.000 1.793 48 H HN 0.788 nan 8.280 nan 0.000 0.551 49 G N 0.982 109.784 108.800 0.002 0.000 2.539 49 G HA2 0.475 4.434 3.960 -0.002 0.000 0.258 49 G HA3 0.475 4.434 3.960 -0.002 0.000 0.258 49 G C -0.454 174.425 174.900 -0.034 0.000 1.202 49 G CA -0.654 44.397 45.100 -0.082 0.000 0.851 49 G HN 0.592 nan 8.290 nan 0.000 0.556 50 I N 0.141 120.635 120.570 -0.126 0.000 2.686 50 I HA 0.639 4.808 4.170 -0.002 0.000 0.295 50 I C 0.651 176.700 176.117 -0.113 0.000 1.114 50 I CA -0.035 61.221 61.300 -0.074 0.000 1.038 50 I CB 2.097 40.062 38.000 -0.059 0.000 1.238 50 I HN 1.096 nan 8.210 nan 0.000 0.420 51 G N 4.419 113.169 108.800 -0.083 0.000 2.660 51 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.215 51 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.215 51 G C 0.011 174.780 174.900 -0.219 0.000 1.345 51 G CA -0.348 44.696 45.100 -0.093 0.000 0.877 51 G HN 0.699 nan 8.290 nan 0.000 0.549 52 R N -0.100 120.296 120.500 -0.174 0.000 2.437 52 R HA 0.219 4.558 4.340 -0.002 0.000 0.257 52 R C 1.714 178.068 176.300 0.090 0.000 0.927 52 R CA 0.649 56.674 56.100 -0.125 0.000 1.078 52 R CB 0.222 30.363 30.300 -0.264 0.000 1.161 52 R HN 0.730 nan 8.270 nan 0.000 0.529 53 W N -1.296 120.064 121.300 0.100 0.000 2.904 53 W HA 0.303 4.962 4.660 -0.001 0.000 0.265 53 W C 0.220 176.808 176.519 0.116 0.000 1.138 53 W CA -0.144 57.256 57.345 0.092 0.000 1.455 53 W CB -0.341 29.158 29.460 0.065 0.000 0.924 53 W HN -0.264 nan 8.180 nan 0.000 0.619 54 V N 5.539 125.095 119.914 -0.597 0.000 2.740 54 V HA 0.071 4.190 4.120 -0.002 0.000 0.303 54 V C 0.072 176.207 176.094 0.068 0.000 1.054 54 V CA 0.220 62.277 62.300 -0.405 0.000 1.106 54 V CB 0.561 31.953 31.823 -0.719 0.000 0.957 54 V HN 0.358 nan 8.190 nan 0.000 0.486 55 N N 5.052 123.937 118.700 0.309 0.000 2.531 55 N HA 0.614 5.353 4.740 -0.002 0.000 0.290 55 N C 0.470 176.012 175.510 0.053 0.000 1.257 55 N CA -0.199 52.904 53.050 0.089 0.000 0.863 55 N CB 1.583 40.071 38.487 0.002 0.000 1.320 55 N HN 0.555 nan 8.380 nan 0.000 0.538 56 A N 0.040 122.871 122.820 0.017 0.000 2.019 56 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 56 A C 1.802 179.408 177.584 0.038 0.000 1.164 56 A CA 1.757 53.813 52.037 0.032 0.000 0.644 56 A CB -1.212 17.801 19.000 0.022 0.000 0.805 56 A HN 0.683 nan 8.150 nan 0.000 0.449 57 S N -0.666 115.021 115.700 -0.022 0.000 2.368 57 S HA -0.144 4.325 4.470 -0.002 0.000 0.224 57 S C 1.709 176.359 174.600 0.084 0.000 1.029 57 S CA 1.445 59.638 58.200 -0.011 0.000 0.988 57 S CB -0.603 62.543 63.200 -0.090 0.000 0.838 57 S HN 0.834 nan 8.310 nan 0.000 0.462 58 H N 0.561 119.741 119.070 0.184 0.000 2.321 58 H HA -0.032 4.523 4.556 -0.002 0.000 0.300 58 H C 2.184 177.651 175.328 0.232 0.000 1.087 58 H CA 1.349 57.559 56.048 0.271 0.000 1.319 58 H CB -0.264 29.675 29.762 0.296 0.000 1.379 58 H HN 0.114 nan 8.280 nan 0.000 0.501 59 V N 0.936 121.016 119.914 0.278 0.000 2.282 59 V HA -0.304 3.815 4.120 -0.002 0.000 0.249 59 V C 2.345 178.546 176.094 0.177 0.000 1.057 59 V CA 2.277 64.690 62.300 0.187 0.000 1.032 59 V CB -0.479 31.409 31.823 0.108 0.000 0.645 59 V HN 0.517 nan 8.190 nan 0.000 0.447 60 E N -0.038 120.251 120.200 0.147 0.000 2.110 60 E HA -0.260 4.089 4.350 -0.002 0.000 0.193 60 E C 2.168 178.850 176.600 0.137 0.000 0.988 60 E CA 1.593 58.069 56.400 0.126 0.000 0.804 60 E CB -0.097 29.659 29.700 0.093 0.000 0.745 60 E HN 0.716 nan 8.360 nan 0.000 0.458 61 E N 0.011 120.311 120.200 0.165 0.000 2.106 61 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 61 E C 2.103 178.794 176.600 0.152 0.000 0.984 61 E CA 0.866 57.361 56.400 0.159 0.000 0.806 61 E CB 0.068 29.887 29.700 0.198 0.000 0.750 61 E HN 0.280 nan 8.360 nan 0.000 0.458 62 E N 0.860 121.191 120.200 0.218 0.000 2.072 62 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 62 E C 1.832 178.522 176.600 0.150 0.000 0.985 62 E CA 0.457 56.962 56.400 0.176 0.000 0.801 62 E CB -0.422 29.463 29.700 0.309 0.000 0.750 62 E HN 0.295 nan 8.360 nan 0.000 0.452 63 N N 1.056 119.895 118.700 0.232 0.000 2.094 63 N HA -0.189 4.550 4.740 -0.002 0.000 0.191 63 N C 1.546 177.118 175.510 0.103 0.000 1.023 63 N CA 1.112 54.299 53.050 0.229 0.000 0.857 63 N CB 0.164 38.768 38.487 0.196 0.000 1.013 63 N HN -0.021 nan 8.380 nan 0.000 0.426 64 K N 1.127 121.565 120.400 0.064 0.000 2.032 64 K HA -0.112 4.207 4.320 -0.002 0.000 0.209 64 K C 1.895 178.469 176.600 -0.043 0.000 1.048 64 K CA 0.899 57.198 56.287 0.020 0.000 0.927 64 K CB -0.562 31.952 32.500 0.024 0.000 0.712 64 K HN 0.251 nan 8.250 nan 0.000 0.441 65 E N 0.228 120.364 120.200 -0.107 0.000 2.051 65 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 65 E C 2.090 178.529 176.600 -0.268 0.000 0.991 65 E CA 0.942 57.202 56.400 -0.233 0.000 0.799 65 E CB -0.341 29.143 29.700 -0.360 0.000 0.748 65 E HN 0.197 nan 8.360 nan 0.000 0.449 66 F N 0.268 120.086 119.950 -0.219 0.000 2.095 66 F HA -0.200 4.326 4.527 -0.002 0.000 0.298 66 F C 2.552 178.113 175.800 -0.399 0.000 1.104 66 F CA 0.865 58.633 58.000 -0.387 0.000 1.232 66 F CB -0.936 37.443 39.000 -1.036 0.000 0.987 66 F HN -0.108 nan 8.300 nan 0.000 0.475 67 V N -0.038 119.792 119.914 -0.140 0.000 2.343 67 V HA -0.285 3.834 4.120 -0.002 0.000 0.247 67 V C 2.595 178.689 176.094 -0.000 0.000 1.051 67 V CA 2.064 64.350 62.300 -0.023 0.000 1.036 67 V CB -0.586 31.269 31.823 0.053 0.000 0.654 67 V HN 0.256 nan 8.190 nan 0.000 0.451 68 R N -0.282 120.195 120.500 -0.038 0.000 2.062 68 R HA -0.225 4.114 4.340 -0.002 0.000 0.231 68 R C 2.434 178.684 176.300 -0.084 0.000 1.136 68 R CA 2.087 58.156 56.100 -0.051 0.000 0.948 68 R CB -0.265 29.993 30.300 -0.070 0.000 0.845 68 R HN 0.481 nan 8.270 nan 0.000 0.430 69 Q N 0.304 120.011 119.800 -0.155 0.000 2.084 69 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 69 Q C 2.045 177.917 176.000 -0.213 0.000 0.978 69 Q CA 2.065 57.688 55.803 -0.300 0.000 0.844 69 Q CB -0.520 27.806 28.738 -0.686 0.000 0.898 69 Q HN 0.423 nan 8.270 nan 0.000 0.426 70 c N 0.338 118.923 118.600 -0.026 0.000 2.425 70 c HA -0.109 4.460 4.570 -0.002 0.000 0.277 70 c C 2.524 176.652 174.090 0.063 0.000 1.280 70 c CA 1.222 57.612 56.329 0.102 0.000 1.744 70 c CB -0.849 41.817 42.510 0.261 0.000 1.989 70 c HN 0.651 nan 8.230 nan 0.000 0.491 71 K N 1.517 121.941 120.400 0.040 0.000 2.057 71 K HA -0.126 4.193 4.320 -0.002 0.000 0.206 71 K C 1.739 178.347 176.600 0.013 0.000 1.050 71 K CA 1.703 58.011 56.287 0.034 0.000 0.935 71 K CB -0.352 32.166 32.500 0.029 0.000 0.715 71 K HN 0.532 nan 8.250 nan 0.000 0.439 72 E N 0.159 120.349 120.200 -0.016 0.000 2.051 72 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 72 E C 1.894 178.501 176.600 0.011 0.000 0.991 72 E CA 1.148 57.539 56.400 -0.015 0.000 0.799 72 E CB -0.155 29.518 29.700 -0.045 0.000 0.748 72 E HN 0.133 nan 8.360 nan 0.000 0.449 73 L N 1.089 122.317 121.223 0.009 0.000 2.043 73 L HA -0.244 4.095 4.340 -0.002 0.000 0.212 73 L C 2.438 179.346 176.870 0.063 0.000 1.075 73 L CA 1.786 56.663 54.840 0.061 0.000 0.752 73 L CB -0.693 41.398 42.059 0.054 0.000 0.891 73 L HN 0.111 nan 8.230 nan 0.000 0.432 74 Q N -1.075 118.754 119.800 0.049 0.000 2.187 74 Q HA -0.013 4.326 4.340 -0.002 0.000 0.199 74 Q C 2.102 178.119 176.000 0.030 0.000 0.957 74 Q CA 1.557 57.385 55.803 0.043 0.000 0.857 74 Q CB -0.142 28.625 28.738 0.049 0.000 0.929 74 Q HN 0.446 nan 8.270 nan 0.000 0.453 75 A N 1.059 123.894 122.820 0.025 0.000 1.929 75 A HA -0.113 4.206 4.320 -0.002 0.000 0.216 75 A C 1.227 178.819 177.584 0.014 0.000 1.176 75 A CA 1.185 53.232 52.037 0.017 0.000 0.628 75 A CB -0.637 18.370 19.000 0.012 0.000 0.816 75 A HN 0.591 nan 8.150 nan 0.000 0.444 76 E N -0.594 119.618 120.200 0.020 0.000 2.594 76 E HA 0.345 4.694 4.350 -0.002 0.000 0.300 76 E C 0.215 176.830 176.600 0.025 0.000 1.568 76 E CA 0.080 56.490 56.400 0.017 0.000 1.811 76 E CB -0.040 29.670 29.700 0.016 0.000 1.458 76 E HN 0.408 nan 8.360 nan 0.000 0.470 77 L N -0.419 120.813 121.223 0.014 0.000 2.459 77 L HA 0.064 4.403 4.340 -0.002 0.000 0.276 77 L C 0.758 177.623 176.870 -0.009 0.000 1.104 77 L CA 0.430 55.269 54.840 -0.002 0.000 1.393 77 L CB 0.371 42.427 42.059 -0.005 0.000 2.603 77 L HN 0.004 nan 8.230 nan 0.000 0.550 78 D N 0.510 120.910 120.400 0.000 0.000 2.178 78 D HA -0.173 4.465 4.640 -0.002 0.000 0.201 78 D C 1.791 178.091 176.300 -0.001 0.000 0.980 78 D CA 1.349 55.349 54.000 -0.000 0.000 0.842 78 D CB 0.269 41.072 40.800 0.006 0.000 0.948 78 D HN 0.199 nan 8.370 nan 0.000 0.472 79 K N 0.397 120.797 120.400 -0.000 0.000 2.007 79 K HA 0.054 4.372 4.320 -0.002 0.000 0.206 79 K C 1.412 178.010 176.600 -0.003 0.000 1.047 79 K CA 0.829 57.114 56.287 -0.002 0.000 0.937 79 K CB -0.177 32.321 32.500 -0.003 0.000 0.718 79 K HN 0.034 nan 8.250 nan 0.000 0.438 80 M N 2.171 121.769 119.600 -0.003 0.000 2.915 80 M HA 0.047 4.526 4.480 -0.002 0.000 0.206 80 M C 0.154 176.449 176.300 -0.008 0.000 1.271 80 M CA 0.160 55.459 55.300 -0.001 0.000 1.122 80 M CB -0.015 32.590 32.600 0.009 0.000 1.655 80 M HN 0.133 nan 8.290 nan 0.000 0.434 81 Q N 2.585 122.380 119.800 -0.008 0.000 1.387 81 Q HA -0.262 4.077 4.340 -0.002 0.000 0.065 81 Q C 0.151 176.143 176.000 -0.014 0.000 0.625 81 Q CA 0.705 56.502 55.803 -0.010 0.000 1.093 81 Q CB -1.065 27.670 28.738 -0.006 0.000 1.380 81 Q HN 0.670 nan 8.270 nan 0.000 0.255 82 N N 0.033 118.720 118.700 -0.022 0.000 2.809 82 N HA -0.297 4.442 4.740 -0.002 0.000 0.244 82 N C 0.034 175.534 175.510 -0.016 0.000 1.018 82 N CA 1.034 54.067 53.050 -0.028 0.000 0.917 82 N CB -0.780 37.688 38.487 -0.032 0.000 1.130 82 N HN 0.630 nan 8.380 nan 0.000 0.591 83 N N 0.453 119.147 118.700 -0.010 0.000 2.340 83 N HA 0.112 4.851 4.740 -0.002 0.000 0.236 83 N C 0.089 175.598 175.510 -0.001 0.000 1.296 83 N CA 0.913 53.960 53.050 -0.004 0.000 0.896 83 N CB 0.572 39.057 38.487 -0.002 0.000 1.127 83 N HN 0.300 nan 8.380 nan 0.000 0.442 84 S N -0.204 115.498 115.700 0.004 0.000 3.756 84 S HA -0.191 4.278 4.470 -0.002 0.000 0.640 84 S C -0.602 174.009 174.600 0.018 0.000 2.059 84 S CA 0.105 58.312 58.200 0.013 0.000 2.224 84 S CB -0.272 62.938 63.200 0.017 0.000 0.327 84 S HN 0.704 nan 8.310 nan 0.000 1.789 85 K N 1.737 122.160 120.400 0.038 0.000 2.758 85 K HA 0.397 4.716 4.320 -0.002 0.000 0.250 85 K C 0.636 177.277 176.600 0.068 0.000 1.268 85 K CA 0.590 56.907 56.287 0.050 0.000 1.228 85 K CB -0.138 32.397 32.500 0.058 0.000 1.715 85 K HN 0.637 nan 8.250 nan 0.000 0.334 86 V N -1.460 118.449 119.914 -0.008 0.000 3.451 86 V HA 0.375 4.494 4.120 -0.002 0.000 0.288 86 V C 0.566 176.585 176.094 -0.126 0.000 1.502 86 V CA -0.635 61.574 62.300 -0.151 0.000 1.026 86 V CB -0.311 31.385 31.823 -0.212 0.000 0.840 86 V HN 0.204 nan 8.190 nan 0.000 0.437 87 I N 3.329 123.865 120.570 -0.056 0.000 2.845 87 I HA 0.502 4.671 4.170 -0.002 0.000 0.296 87 I C 1.564 177.655 176.117 -0.044 0.000 1.216 87 I CA 1.990 63.264 61.300 -0.043 0.000 1.438 87 I CB 0.550 38.539 38.000 -0.019 0.000 1.342 87 I HN 0.679 nan 8.210 nan 0.000 0.577 88 G N 4.730 113.506 108.800 -0.041 0.000 2.257 88 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.267 88 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.267 88 G C 0.415 175.290 174.900 -0.042 0.000 0.984 88 G CA 0.250 45.332 45.100 -0.030 0.000 0.626 88 G HN 0.794 nan 8.290 nan 0.000 0.540 89 V N 1.346 121.209 119.914 -0.085 0.000 2.673 89 V HA 0.208 4.327 4.120 -0.002 0.000 0.303 89 V C 1.441 177.485 176.094 -0.083 0.000 1.046 89 V CA 1.205 63.436 62.300 -0.115 0.000 1.126 89 V CB 1.397 33.044 31.823 -0.293 0.000 0.934 89 V HN 0.371 nan 8.190 nan 0.000 0.487 90 K N 1.840 122.218 120.400 -0.037 0.000 2.399 90 K HA 0.196 4.515 4.320 -0.002 0.000 0.196 90 K C 0.193 176.802 176.600 0.014 0.000 1.103 90 K CA 0.304 56.586 56.287 -0.007 0.000 0.986 90 K CB 0.993 33.502 32.500 0.015 0.000 0.952 90 K HN 0.681 nan 8.250 nan 0.000 0.541 91 T N 1.694 116.261 114.554 0.022 0.000 2.879 91 T HA 0.377 4.726 4.350 -0.002 0.000 0.290 91 T C -0.684 174.062 174.700 0.077 0.000 0.993 91 T CA -0.512 61.622 62.100 0.056 0.000 0.975 91 T CB 2.573 71.490 68.868 0.081 0.000 0.981 91 T HN -0.277 nan 8.240 nan 0.000 0.439 92 V N 3.820 123.785 119.914 0.084 0.000 2.459 92 V HA 0.508 4.627 4.120 -0.002 0.000 0.295 92 V C -0.315 175.867 176.094 0.147 0.000 1.029 92 V CA -0.786 61.623 62.300 0.182 0.000 0.874 92 V CB 1.804 33.737 31.823 0.183 0.000 0.985 92 V HN 0.822 nan 8.190 nan 0.000 0.438 93 Q N 3.181 123.090 119.800 0.182 0.000 2.377 93 Q HA 0.787 5.126 4.340 -0.002 0.000 0.271 93 Q C -1.487 174.552 176.000 0.065 0.000 1.077 93 Q CA -0.821 55.044 55.803 0.103 0.000 0.820 93 Q CB 2.990 31.779 28.738 0.084 0.000 1.347 93 Q HN 0.579 nan 8.270 nan 0.000 0.444 94 L N 1.506 122.734 121.223 0.008 0.000 2.470 94 L HA 0.498 4.837 4.340 -0.002 0.000 0.268 94 L C -1.900 174.979 176.870 0.015 0.000 0.964 94 L CA -0.423 54.317 54.840 -0.167 0.000 0.839 94 L CB 2.039 43.878 42.059 -0.366 0.000 1.276 94 L HN 0.553 nan 8.230 nan 0.000 0.403 95 D N 4.024 124.430 120.400 0.010 0.000 2.349 95 D HA 0.523 5.162 4.640 -0.002 0.000 0.232 95 D C -1.519 174.856 176.300 0.125 0.000 1.071 95 D CA -0.074 53.998 54.000 0.121 0.000 0.832 95 D CB 1.647 42.515 40.800 0.112 0.000 1.086 95 D HN 0.453 nan 8.370 nan 0.000 0.504 96 V N 3.540 123.569 119.914 0.191 0.000 2.841 96 V HA 0.955 5.074 4.120 -0.002 0.000 0.310 96 V C 0.227 176.493 176.094 0.287 0.000 1.090 96 V CA 0.611 63.004 62.300 0.155 0.000 0.930 96 V CB 1.142 32.980 31.823 0.025 0.000 1.014 96 V HN 0.875 nan 8.190 nan 0.000 0.425 97 G N 3.648 112.577 108.800 0.214 0.000 2.439 97 G HA2 0.390 4.349 3.960 -0.002 0.000 0.186 97 G HA3 0.390 4.349 3.960 -0.002 0.000 0.186 97 G C -0.673 174.317 174.900 0.150 0.000 1.260 97 G CA 0.318 45.572 45.100 0.256 0.000 1.020 97 G HN 1.990 nan 8.290 nan 0.000 0.470 98 c N -1.268 117.410 118.600 0.130 0.000 3.090 98 c HA 0.923 5.492 4.570 -0.002 0.000 0.347 98 c C 0.780 174.908 174.090 0.063 0.000 1.147 98 c CA 0.544 56.922 56.329 0.083 0.000 1.305 98 c CB 0.911 43.458 42.510 0.061 0.000 1.692 98 c HN 1.707 nan 8.230 nan 0.000 0.506 99 T N -0.237 114.346 114.554 0.049 0.000 1.938 99 T HA 0.389 4.738 4.350 -0.002 0.000 0.190 99 T C 1.435 176.146 174.700 0.018 0.000 0.738 99 T CA 0.821 62.939 62.100 0.031 0.000 1.390 99 T CB -0.679 68.207 68.868 0.030 0.000 3.294 99 T HN 1.268 nan 8.240 nan 0.000 0.416 100 S N 1.303 117.011 115.700 0.014 0.000 2.428 100 S HA 0.078 4.547 4.470 -0.002 0.000 0.230 100 S C 0.938 175.545 174.600 0.011 0.000 1.014 100 S CA 0.320 58.525 58.200 0.007 0.000 0.957 100 S CB -0.649 62.553 63.200 0.004 0.000 0.784 100 S HN 0.909 nan 8.310 nan 0.000 0.499 101 K N 0.635 121.047 120.400 0.020 0.000 2.352 101 K HA 0.458 4.777 4.320 -0.002 0.000 0.240 101 K C -0.440 176.180 176.600 0.032 0.000 1.017 101 K CA -1.026 55.274 56.287 0.021 0.000 0.851 101 K CB 1.254 33.767 32.500 0.021 0.000 1.261 101 K HN 0.164 nan 8.250 nan 0.000 0.451 102 I N 1.475 122.060 120.570 0.025 0.000 2.754 102 I HA 0.018 4.187 4.170 -0.002 0.000 0.285 102 I C -0.574 175.563 176.117 0.034 0.000 1.166 102 I CA 0.452 61.768 61.300 0.027 0.000 1.417 102 I CB 0.588 38.593 38.000 0.008 0.000 1.382 102 I HN 0.622 nan 8.210 nan 0.000 0.588 103 E N 7.240 127.470 120.200 0.050 0.000 2.241 103 E HA 0.384 4.733 4.350 -0.002 0.000 0.263 103 E C -1.203 175.390 176.600 -0.011 0.000 0.882 103 E CA -0.668 55.784 56.400 0.088 0.000 0.769 103 E CB 2.112 31.937 29.700 0.209 0.000 1.185 103 E HN 0.419 nan 8.360 nan 0.000 0.415 104 K N 2.765 122.998 120.400 -0.279 0.000 2.652 104 K HA 0.397 4.716 4.320 -0.002 0.000 0.249 104 K C -1.709 174.560 176.600 -0.551 0.000 0.986 104 K CA -0.496 55.629 56.287 -0.271 0.000 0.867 104 K CB 0.800 33.214 32.500 -0.143 0.000 1.201 104 K HN 0.498 nan 8.250 nan 0.000 0.450 105 H N 1.686 120.710 119.070 -0.076 0.000 2.771 105 H HA 0.367 4.921 4.556 -0.002 0.000 0.361 105 H C -1.356 173.906 175.328 -0.111 0.000 1.108 105 H CA -0.456 55.586 56.048 -0.009 0.000 1.201 105 H CB 1.091 30.856 29.762 0.005 0.000 1.681 105 H HN 0.331 nan 8.280 nan 0.000 0.534 106 Y N 0.552 120.889 120.300 0.061 0.000 2.567 106 Y HA 0.769 5.318 4.550 -0.002 0.000 0.333 106 Y C -0.067 175.822 175.900 -0.018 0.000 1.106 106 Y CA -1.017 57.086 58.100 0.005 0.000 1.157 106 Y CB 1.966 40.369 38.460 -0.095 0.000 1.277 106 Y HN 0.762 nan 8.280 nan 0.000 0.490 107 A N 0.941 123.869 122.820 0.181 0.000 2.520 107 A HA 0.729 5.048 4.320 -0.002 0.000 0.298 107 A C -2.387 175.370 177.584 0.289 0.000 1.051 107 A CA -0.634 51.482 52.037 0.131 0.000 0.690 107 A CB 0.982 20.052 19.000 0.117 0.000 1.281 107 A HN 0.525 nan 8.150 nan 0.000 0.402 108 Y N 1.207 121.560 120.300 0.089 0.000 2.328 108 Y HA 0.351 4.900 4.550 -0.002 0.000 0.336 108 Y C 0.131 176.063 175.900 0.055 0.000 0.960 108 Y CA -1.017 57.124 58.100 0.068 0.000 1.134 108 Y CB 1.389 39.880 38.460 0.051 0.000 1.166 108 Y HN 0.868 nan 8.280 nan 0.000 0.464 109 D N 2.775 123.291 120.400 0.194 0.000 2.733 109 D HA -0.186 4.453 4.640 -0.002 0.000 0.232 109 D C 1.336 177.703 176.300 0.111 0.000 1.161 109 D CA 1.997 56.068 54.000 0.118 0.000 0.653 109 D CB -0.904 39.950 40.800 0.091 0.000 1.052 109 D HN 1.078 nan 8.370 nan 0.000 0.424 110 G N -0.774 108.098 108.800 0.120 0.000 2.175 110 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.244 110 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.244 110 G C 0.130 175.079 174.900 0.081 0.000 0.982 110 G CA 0.169 45.324 45.100 0.092 0.000 0.641 110 G HN 0.552 nan 8.290 nan 0.000 0.527 111 N N 0.580 119.338 118.700 0.096 0.000 2.417 111 N HA 0.476 5.215 4.740 -0.002 0.000 0.274 111 N C -0.227 175.315 175.510 0.053 0.000 0.987 111 N CA -0.480 52.613 53.050 0.071 0.000 0.912 111 N CB 1.222 39.753 38.487 0.073 0.000 1.177 111 N HN 0.409 nan 8.380 nan 0.000 0.490 112 E N 1.721 121.942 120.200 0.035 0.000 2.414 112 E HA 0.134 4.483 4.350 -0.002 0.000 0.263 112 E C -0.709 175.877 176.600 -0.024 0.000 1.000 112 E CA 0.346 56.760 56.400 0.024 0.000 0.914 112 E CB 0.541 30.262 29.700 0.036 0.000 0.948 112 E HN 0.468 nan 8.360 nan 0.000 0.444 113 T N 2.768 117.271 114.554 -0.084 0.000 2.841 113 T HA 0.214 4.562 4.350 -0.002 0.000 0.296 113 T C -0.842 173.755 174.700 -0.172 0.000 1.166 113 T CA -0.925 61.060 62.100 -0.193 0.000 1.007 113 T CB 1.044 69.630 68.868 -0.470 0.000 1.253 113 T HN 0.486 nan 8.240 nan 0.000 0.511 129 Q N 2.167 121.956 119.800 -0.018 0.000 2.084 129 Q HA -0.112 4.226 4.340 -0.002 0.000 0.202 129 Q C 2.206 178.169 176.000 -0.062 0.000 0.978 129 Q CA 2.661 58.445 55.803 -0.031 0.000 0.844 129 Q CB -0.024 28.700 28.738 -0.022 0.000 0.898 129 Q HN 0.827 nan 8.270 nan 0.000 0.426 130 K N -0.011 120.347 120.400 -0.070 0.000 2.097 130 K HA -0.161 4.158 4.320 -0.002 0.000 0.205 130 K C 1.953 178.456 176.600 -0.162 0.000 1.050 130 K CA 1.340 57.570 56.287 -0.094 0.000 0.938 130 K CB -0.362 32.094 32.500 -0.074 0.000 0.718 130 K HN 0.098 nan 8.250 nan 0.000 0.442 131 K N 0.916 121.196 120.400 -0.201 0.000 2.032 131 K HA -0.150 4.169 4.320 -0.002 0.000 0.209 131 K C 2.305 178.626 176.600 -0.465 0.000 1.048 131 K CA 1.254 57.293 56.287 -0.414 0.000 0.927 131 K CB -0.189 32.106 32.500 -0.342 0.000 0.712 131 K HN 0.139 nan 8.250 nan 0.000 0.441 132 L N 1.263 122.356 121.223 -0.217 0.000 2.042 132 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 132 L C 1.960 178.741 176.870 -0.149 0.000 1.076 132 L CA 2.104 56.865 54.840 -0.132 0.000 0.749 132 L CB -0.929 41.100 42.059 -0.050 0.000 0.893 132 L HN 0.168 nan 8.230 nan 0.000 0.432 133 T N -0.780 113.689 114.554 -0.141 0.000 2.746 133 T HA -0.209 4.140 4.350 -0.002 0.000 0.267 133 T C 1.725 176.336 174.700 -0.149 0.000 1.039 133 T CA 1.470 63.496 62.100 -0.123 0.000 1.142 133 T CB -0.271 68.540 68.868 -0.095 0.000 0.866 133 T HN 0.530 nan 8.240 nan 0.000 0.444 134 E N -0.076 120.008 120.200 -0.192 0.000 2.058 134 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 134 E C 1.885 178.376 176.600 -0.181 0.000 0.997 134 E CA 1.206 57.497 56.400 -0.182 0.000 0.801 134 E CB -0.132 29.432 29.700 -0.227 0.000 0.746 134 E HN 0.496 nan 8.360 nan 0.000 0.450 135 Y N 0.657 120.721 120.300 -0.393 0.000 2.200 135 Y HA -0.041 4.508 4.550 -0.002 0.000 0.290 135 Y C 2.495 177.944 175.900 -0.752 0.000 1.137 135 Y CA 0.884 58.527 58.100 -0.762 0.000 1.163 135 Y CB -0.601 37.393 38.460 -0.778 0.000 0.988 135 Y HN 0.027 nan 8.280 nan 0.000 0.518 136 R N 0.355 120.679 120.500 -0.294 0.000 2.127 136 R HA -0.163 4.176 4.340 -0.002 0.000 0.238 136 R C 2.111 178.262 176.300 -0.248 0.000 1.134 136 R CA 1.402 57.343 56.100 -0.265 0.000 0.975 136 R CB -0.162 30.044 30.300 -0.158 0.000 0.865 136 R HN 0.329 nan 8.270 nan 0.000 0.447 137 K N 0.348 120.624 120.400 -0.207 0.000 2.152 137 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 137 K C 1.894 178.386 176.600 -0.181 0.000 1.048 137 K CA 1.069 57.264 56.287 -0.152 0.000 0.933 137 K CB -0.051 32.387 32.500 -0.102 0.000 0.721 137 K HN 0.225 nan 8.250 nan 0.000 0.447 138 L N 0.324 121.351 121.223 -0.326 0.000 2.341 138 L HA -0.074 4.265 4.340 -0.002 0.000 0.214 138 L C 2.163 178.844 176.870 -0.315 0.000 1.115 138 L CA 0.183 54.837 54.840 -0.311 0.000 0.820 138 L CB -0.122 41.645 42.059 -0.486 0.000 0.944 138 L HN -0.045 nan 8.230 nan 0.000 0.452 139 V N 0.141 119.774 119.914 -0.469 0.000 2.261 139 V HA -0.294 3.825 4.120 -0.002 0.000 0.246 139 V C 2.422 178.492 176.094 -0.040 0.000 1.047 139 V CA 1.552 63.693 62.300 -0.264 0.000 1.015 139 V CB -0.347 31.313 31.823 -0.271 0.000 0.642 139 V HN 0.256 nan 8.190 nan 0.000 0.446 140 L N 0.623 121.810 121.223 -0.059 0.000 2.043 140 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 140 L C 2.500 179.397 176.870 0.046 0.000 1.075 140 L CA 2.371 57.208 54.840 -0.005 0.000 0.752 140 L CB -1.085 40.961 42.059 -0.022 0.000 0.891 140 L HN 0.323 nan 8.230 nan 0.000 0.432 141 A N -1.328 121.522 122.820 0.049 0.000 2.168 141 A HA -0.072 4.247 4.320 -0.002 0.000 0.215 141 A C 2.226 179.892 177.584 0.137 0.000 1.152 141 A CA 1.241 53.327 52.037 0.081 0.000 0.716 141 A CB -0.568 18.476 19.000 0.073 0.000 0.794 141 A HN 0.492 nan 8.150 nan 0.000 0.465 142 S N -0.747 115.075 115.700 0.203 0.000 2.577 142 S HA 0.563 5.032 4.470 -0.002 0.000 0.219 142 S C 0.807 175.623 174.600 0.360 0.000 0.962 142 S CA 0.235 58.615 58.200 0.301 0.000 0.921 142 S CB -0.501 62.995 63.200 0.493 0.000 0.789 142 S HN 0.767 nan 8.310 nan 0.000 0.497 143 A N 1.368 124.352 122.820 0.273 0.000 2.531 143 A HA 0.517 4.836 4.320 -0.002 0.000 0.236 143 A C -0.023 177.720 177.584 0.264 0.000 1.062 143 A CA -0.121 52.085 52.037 0.281 0.000 0.760 143 A CB 0.157 19.255 19.000 0.163 0.000 0.995 143 A HN 0.506 nan 8.150 nan 0.000 0.501 144 V N 2.846 122.953 119.914 0.322 0.000 2.407 144 V HA 0.329 4.448 4.120 -0.002 0.000 0.291 144 V C 0.595 176.837 176.094 0.248 0.000 1.018 144 V CA -0.451 61.994 62.300 0.241 0.000 0.842 144 V CB 1.423 33.387 31.823 0.234 0.000 0.996 144 V HN 0.993 nan 8.190 nan 0.000 0.426 145 S N 7.164 122.966 115.700 0.171 0.000 2.549 145 S HA 0.365 4.834 4.470 -0.002 0.000 0.279 145 S C -2.027 172.670 174.600 0.162 0.000 1.321 145 S CA -0.863 57.421 58.200 0.140 0.000 1.054 145 S CB 0.775 64.026 63.200 0.085 0.000 0.899 145 S HN 0.650 nan 8.310 nan 0.000 0.497 146 P HA 0.125 nan 4.420 nan 0.000 0.271 146 P C -1.141 176.230 177.300 0.118 0.000 1.218 146 P CA -0.282 62.920 63.100 0.171 0.000 0.780 146 P CB 0.320 32.034 31.700 0.022 0.000 0.901 147 Q N 1.439 121.323 119.800 0.141 0.000 2.296 147 Q HA 0.313 4.652 4.340 -0.002 0.000 0.263 147 Q C -0.354 175.714 176.000 0.113 0.000 1.026 147 Q CA -0.078 55.787 55.803 0.104 0.000 0.912 147 Q CB 0.241 29.036 28.738 0.095 0.000 1.198 147 Q HN 0.403 nan 8.270 nan 0.000 0.407 148 L N 2.979 124.252 121.223 0.084 0.000 2.295 148 L HA 0.479 4.817 4.340 -0.002 0.000 0.285 148 L C 0.029 176.965 176.870 0.110 0.000 1.035 148 L CA -0.568 54.326 54.840 0.089 0.000 0.806 148 L CB 1.157 43.238 42.059 0.038 0.000 1.214 148 L HN 0.503 nan 8.230 nan 0.000 0.426 149 E N 2.619 122.918 120.200 0.166 0.000 2.314 149 E HA 0.440 4.789 4.350 -0.002 0.000 0.272 149 E C -1.337 175.419 176.600 0.261 0.000 0.884 149 E CA -0.607 55.906 56.400 0.188 0.000 0.753 149 E CB 3.255 33.061 29.700 0.176 0.000 1.213 149 E HN 0.131 nan 8.360 nan 0.000 0.432 150 V N 2.441 122.539 119.914 0.306 0.000 2.370 150 V HA 0.279 4.398 4.120 -0.002 0.000 0.283 150 V C -0.036 176.344 176.094 0.476 0.000 1.023 150 V CA -0.567 61.991 62.300 0.430 0.000 0.857 150 V CB 1.427 33.579 31.823 0.548 0.000 0.985 150 V HN 0.501 nan 8.190 nan 0.000 0.443 151 E N 3.976 124.395 120.200 0.365 0.000 2.191 151 E HA 0.606 4.955 4.350 -0.002 0.000 0.274 151 E C -0.498 176.120 176.600 0.031 0.000 0.948 151 E CA -0.816 55.747 56.400 0.271 0.000 0.802 151 E CB 2.433 32.265 29.700 0.219 0.000 1.137 151 E HN 0.498 nan 8.360 nan 0.000 0.397 152 R N 2.413 122.796 120.500 -0.195 0.000 2.494 152 R HA 0.431 4.770 4.340 -0.002 0.000 0.305 152 R C -0.877 175.264 176.300 -0.265 0.000 0.959 152 R CA -0.580 55.221 56.100 -0.498 0.000 0.864 152 R CB 1.017 30.520 30.300 -1.328 0.000 1.159 152 R HN 0.499 nan 8.270 nan 0.000 0.446 153 R N 1.878 122.250 120.500 -0.213 0.000 2.621 153 R HA 0.190 4.529 4.340 -0.002 0.000 0.284 153 R C -0.887 175.346 176.300 -0.111 0.000 0.998 153 R CA -0.811 55.221 56.100 -0.113 0.000 0.895 153 R CB 2.299 32.568 30.300 -0.051 0.000 1.195 153 R HN 0.642 nan 8.270 nan 0.000 0.450 154 S N 1.070 116.725 115.700 -0.076 0.000 2.558 154 S HA 0.030 4.499 4.470 -0.002 0.000 0.293 154 S C -0.164 174.418 174.600 -0.029 0.000 1.292 154 S CA 0.418 58.585 58.200 -0.056 0.000 1.063 154 S CB 0.399 63.578 63.200 -0.034 0.000 0.831 154 S HN 0.527 nan 8.310 nan 0.000 0.499 155 S N 3.177 118.864 115.700 -0.022 0.000 2.619 155 S HA 0.672 5.141 4.470 -0.002 0.000 0.280 155 S C -0.045 174.543 174.600 -0.020 0.000 1.150 155 S CA 0.410 58.612 58.200 0.003 0.000 0.978 155 S CB 0.462 63.712 63.200 0.082 0.000 1.041 155 S HN 1.968 nan 8.310 nan 0.000 0.485 156 G N 4.125 112.906 108.800 -0.031 0.000 2.796 156 G HA2 -0.183 3.775 3.960 -0.002 0.000 0.226 156 G HA3 -0.183 3.775 3.960 -0.002 0.000 0.226 156 G C -0.001 174.881 174.900 -0.030 0.000 1.381 156 G CA -0.039 45.037 45.100 -0.041 0.000 0.867 156 G HN 0.798 nan 8.290 nan 0.000 0.552 157 R N -0.172 120.310 120.500 -0.030 0.000 2.362 157 R HA 0.195 4.534 4.340 -0.002 0.000 0.227 157 R C 0.869 177.157 176.300 -0.020 0.000 0.905 157 R CA 0.609 56.696 56.100 -0.022 0.000 1.067 157 R CB 0.450 30.737 30.300 -0.021 0.000 1.078 157 R HN 0.483 nan 8.270 nan 0.000 0.516 158 E N -0.076 120.110 120.200 -0.024 0.000 2.411 158 E HA 0.171 4.519 4.350 -0.002 0.000 0.204 158 E C 0.613 177.202 176.600 -0.019 0.000 1.059 158 E CA 0.154 56.542 56.400 -0.020 0.000 1.112 158 E CB 0.955 30.641 29.700 -0.023 0.000 1.168 158 E HN 0.368 nan 8.360 nan 0.000 0.445 159 G N 0.207 108.995 108.800 -0.020 0.000 2.168 159 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.263 159 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.263 159 G C 0.743 175.622 174.900 -0.034 0.000 0.977 159 G CA -0.074 45.013 45.100 -0.021 0.000 0.659 159 G HN 0.584 nan 8.290 nan 0.000 0.533 160 G N -0.723 108.054 108.800 -0.039 0.000 2.647 160 G HA2 0.461 4.420 3.960 -0.002 0.000 0.234 160 G HA3 0.461 4.420 3.960 -0.002 0.000 0.234 160 G C 0.155 175.012 174.900 -0.072 0.000 1.252 160 G CA 0.336 45.405 45.100 -0.052 0.000 0.846 160 G HN 0.351 nan 8.290 nan 0.000 0.589 161 M N 0.401 119.931 119.600 -0.117 0.000 2.457 161 M HA 0.369 4.847 4.480 -0.002 0.000 0.300 161 M C -0.183 175.986 176.300 -0.217 0.000 1.141 161 M CA -0.792 54.401 55.300 -0.179 0.000 0.901 161 M CB 2.544 34.975 32.600 -0.282 0.000 1.687 161 M HN 0.621 nan 8.290 nan 0.000 0.449 162 R N 2.194 122.565 120.500 -0.214 0.000 2.254 162 R HA 0.677 5.016 4.340 -0.002 0.000 0.318 162 R C -1.383 174.645 176.300 -0.452 0.000 1.031 162 R CA -0.354 55.510 56.100 -0.393 0.000 0.905 162 R CB 0.711 30.870 30.300 -0.235 0.000 1.050 162 R HN 0.699 nan 8.270 nan 0.000 0.456 163 L N 5.292 126.144 121.223 -0.618 0.000 2.280 163 L HA 0.481 4.820 4.340 -0.002 0.000 0.287 163 L C 0.080 176.813 176.870 -0.229 0.000 1.023 163 L CA -0.587 53.958 54.840 -0.492 0.000 0.819 163 L CB 1.525 43.078 42.059 -0.842 0.000 1.212 163 L HN 0.518 nan 8.230 nan 0.000 0.420 164 R N 3.119 123.665 120.500 0.076 0.000 2.288 164 R HA 0.371 4.709 4.340 -0.002 0.000 0.326 164 R C -0.962 175.573 176.300 0.391 0.000 0.959 164 R CA -0.429 55.801 56.100 0.217 0.000 0.834 164 R CB 1.306 31.671 30.300 0.107 0.000 1.157 164 R HN 0.716 nan 8.270 nan 0.000 0.470 165 c N 6.422 125.293 118.600 0.452 0.000 2.394 165 c HA 0.461 5.030 4.570 -0.002 0.000 0.362 165 c C -0.673 173.465 174.090 0.080 0.000 1.268 165 c CA -0.316 56.117 56.329 0.172 0.000 1.828 165 c CB -0.897 41.418 42.510 -0.325 0.000 2.442 165 c HN 0.843 nan 8.230 nan 0.000 0.549 166 F N 4.458 124.485 119.950 0.128 0.000 2.467 166 F HA 0.600 5.126 4.527 -0.002 0.000 0.336 166 F C 0.404 176.266 175.800 0.102 0.000 1.123 166 F CA -0.418 57.671 58.000 0.148 0.000 0.964 166 F CB 1.461 40.544 39.000 0.139 0.000 1.136 166 F HN 0.751 nan 8.300 nan 0.000 0.447 167 A N 6.374 129.431 122.820 0.395 0.000 2.273 167 A HA 0.779 5.098 4.320 -0.002 0.000 0.315 167 A C -0.615 177.273 177.584 0.506 0.000 1.256 167 A CA -0.599 51.598 52.037 0.267 0.000 0.851 167 A CB 0.661 19.628 19.000 -0.055 0.000 1.172 167 A HN 0.888 nan 8.150 nan 0.000 0.508 168 R N 1.722 122.463 120.500 0.401 0.000 2.803 168 R HA 0.501 4.840 4.340 -0.002 0.000 0.276 168 R C -1.095 175.389 176.300 0.307 0.000 0.978 168 R CA -0.862 55.444 56.100 0.343 0.000 0.939 168 R CB 1.219 31.603 30.300 0.140 0.000 1.179 168 R HN 0.678 nan 8.270 nan 0.000 0.472 169 D N 1.005 121.528 120.400 0.206 0.000 2.697 169 D HA -0.204 4.435 4.640 -0.002 0.000 0.238 169 D C -1.091 175.340 176.300 0.217 0.000 1.152 169 D CA 1.332 55.409 54.000 0.128 0.000 0.666 169 D CB -1.033 39.820 40.800 0.087 0.000 1.037 169 D HN 0.426 nan 8.370 nan 0.000 0.423 170 Y N -1.676 118.750 120.300 0.209 0.000 2.630 170 Y HA 0.760 5.308 4.550 -0.002 0.000 0.337 170 Y C -0.857 175.287 175.900 0.407 0.000 1.051 170 Y CA -1.587 56.660 58.100 0.246 0.000 1.121 170 Y CB 1.566 40.141 38.460 0.193 0.000 1.299 170 Y HN 0.025 nan 8.280 nan 0.000 0.498 171 Y N 2.325 122.815 120.300 0.316 0.000 2.521 171 Y HA 0.541 5.090 4.550 -0.002 0.000 0.328 171 Y C -3.169 172.893 175.900 0.270 0.000 1.151 171 Y CA -2.318 55.940 58.100 0.263 0.000 1.054 171 Y CB 2.353 40.928 38.460 0.192 0.000 1.338 171 Y HN 0.614 nan 8.280 nan 0.000 0.453 172 P HA 0.251 nan 4.420 nan 0.000 0.279 172 P C -0.166 176.997 177.300 -0.229 0.000 1.282 172 P CA 0.477 63.196 63.100 -0.635 0.000 0.788 172 P CB 1.128 32.453 31.700 -0.625 0.000 1.139 173 A N -0.503 121.981 122.820 -0.560 0.000 1.930 173 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 173 A C 1.054 178.584 177.584 -0.091 0.000 1.175 173 A CA 1.302 52.889 52.037 -0.750 0.000 0.627 173 A CB -1.344 16.901 19.000 -1.258 0.000 0.815 173 A HN 0.574 nan 8.150 nan 0.000 0.443 174 D N -0.113 120.231 120.400 -0.094 0.000 2.363 174 D HA 0.349 4.988 4.640 -0.002 0.000 0.263 174 D C -0.942 175.367 176.300 0.015 0.000 1.258 174 D CA 0.282 54.263 54.000 -0.031 0.000 0.907 174 D CB 0.241 41.008 40.800 -0.055 0.000 1.107 174 D HN 0.094 nan 8.370 nan 0.000 0.495 175 L N 3.267 124.494 121.223 0.007 0.000 2.516 175 L HA 0.309 4.648 4.340 -0.002 0.000 0.267 175 L C -0.704 176.123 176.870 -0.072 0.000 0.957 175 L CA -0.617 54.181 54.840 -0.069 0.000 0.860 175 L CB 1.929 43.851 42.059 -0.228 0.000 1.265 175 L HN 0.354 nan 8.230 nan 0.000 0.403 176 E N 5.192 125.352 120.200 -0.067 0.000 2.324 176 E HA 0.333 4.682 4.350 -0.002 0.000 0.271 176 E C -1.209 175.347 176.600 -0.073 0.000 1.028 176 E CA -0.044 56.327 56.400 -0.049 0.000 0.890 176 E CB 0.808 30.497 29.700 -0.018 0.000 1.004 176 E HN 0.639 nan 8.360 nan 0.000 0.431 177 I N 4.838 125.364 120.570 -0.074 0.000 2.534 177 I HA 0.410 4.579 4.170 -0.002 0.000 0.286 177 I C -1.485 174.565 176.117 -0.112 0.000 1.094 177 I CA -0.475 60.757 61.300 -0.113 0.000 1.055 177 I CB 0.769 38.680 38.000 -0.148 0.000 1.225 177 I HN 0.569 nan 8.210 nan 0.000 0.435 178 R N 4.928 125.368 120.500 -0.101 0.000 2.643 178 R HA 0.374 4.713 4.340 -0.002 0.000 0.269 178 R C -2.038 174.171 176.300 -0.151 0.000 1.037 178 R CA -0.696 55.337 56.100 -0.112 0.000 0.894 178 R CB 1.641 31.895 30.300 -0.076 0.000 1.238 178 R HN 0.482 nan 8.270 nan 0.000 0.459 179 W N 0.876 122.083 121.300 -0.155 0.000 2.381 179 W HA 0.442 5.101 4.660 -0.001 0.000 0.329 179 W C -0.566 175.712 176.519 -0.402 0.000 1.157 179 W CA 0.061 57.368 57.345 -0.062 0.000 1.240 179 W CB 0.967 30.415 29.460 -0.020 0.000 1.199 179 W HN 0.386 nan 8.180 nan 0.000 0.579 180 W N 2.168 123.697 121.300 0.382 0.000 3.032 180 W HA 0.438 5.097 4.660 -0.001 0.000 0.335 180 W C -0.643 175.962 176.519 0.144 0.000 1.154 180 W CA -1.275 56.185 57.345 0.192 0.000 1.204 180 W CB 1.408 30.924 29.460 0.095 0.000 1.416 180 W HN -0.039 nan 8.180 nan 0.000 0.521 181 K N 2.229 122.740 120.400 0.184 0.000 2.323 181 K HA 0.268 4.587 4.320 -0.002 0.000 0.259 181 K C -0.798 175.756 176.600 -0.076 0.000 0.947 181 K CA -0.587 55.592 56.287 -0.180 0.000 0.819 181 K CB 0.968 33.263 32.500 -0.341 0.000 1.109 181 K HN 0.350 nan 8.250 nan 0.000 0.429 182 D N 2.978 123.309 120.400 -0.114 0.000 2.414 182 D HA -0.048 4.591 4.640 -0.002 0.000 0.242 182 D C 0.501 176.758 176.300 -0.072 0.000 1.129 182 D CA 0.245 54.215 54.000 -0.050 0.000 0.885 182 D CB 1.177 41.958 40.800 -0.031 0.000 1.198 182 D HN 0.621 nan 8.370 nan 0.000 0.437 183 D N 0.204 120.588 120.400 -0.026 0.000 2.363 183 D HA 0.136 4.775 4.640 -0.002 0.000 0.214 183 D C 1.357 177.652 176.300 -0.010 0.000 1.093 183 D CA 0.061 54.047 54.000 -0.023 0.000 0.837 183 D CB 0.244 41.041 40.800 -0.005 0.000 0.948 183 D HN 0.571 nan 8.370 nan 0.000 0.507 184 G N -0.502 108.296 108.800 -0.002 0.000 2.217 184 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.246 184 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.246 184 G C 0.993 175.901 174.900 0.013 0.000 0.990 184 G CA 0.064 45.172 45.100 0.013 0.000 0.627 184 G HN 0.824 nan 8.290 nan 0.000 0.522 185 G N -0.806 108.000 108.800 0.009 0.000 3.735 185 G HA2 0.574 4.532 3.960 -0.002 0.000 0.283 185 G HA3 0.574 4.532 3.960 -0.002 0.000 0.283 185 G C 1.353 176.257 174.900 0.006 0.000 1.007 185 G CA 1.536 46.641 45.100 0.008 0.000 0.821 185 G HN 1.899 nan 8.290 nan 0.000 0.505 186 G N -0.876 107.928 108.800 0.006 0.000 2.175 186 G HA2 0.002 3.961 3.960 -0.002 0.000 0.244 186 G HA3 0.002 3.961 3.960 -0.002 0.000 0.244 186 G C 0.771 175.672 174.900 0.001 0.000 0.982 186 G CA 0.140 45.241 45.100 0.001 0.000 0.641 186 G HN 1.117 nan 8.290 nan 0.000 0.527 187 G N -0.292 108.514 108.800 0.010 0.000 2.539 187 G HA2 0.708 4.667 3.960 -0.002 0.000 0.258 187 G HA3 0.708 4.667 3.960 -0.002 0.000 0.258 187 G C 0.061 174.987 174.900 0.044 0.000 1.202 187 G CA 0.418 45.532 45.100 0.024 0.000 0.851 187 G HN 1.625 nan 8.290 nan 0.000 0.556 188 A N 1.705 124.579 122.820 0.089 0.000 2.466 188 A HA 0.606 4.924 4.320 -0.002 0.000 0.291 188 A C -0.343 177.469 177.584 0.380 0.000 1.234 188 A CA -0.508 51.649 52.037 0.199 0.000 0.752 188 A CB 0.518 19.563 19.000 0.075 0.000 1.153 188 A HN 0.586 nan 8.150 nan 0.000 0.458 189 L N 4.479 125.865 121.223 0.271 0.000 2.275 189 L HA 0.422 4.761 4.340 -0.002 0.000 0.288 189 L C -2.020 174.896 176.870 0.076 0.000 1.046 189 L CA -2.037 52.907 54.840 0.172 0.000 0.805 189 L CB 1.791 43.884 42.059 0.058 0.000 1.193 189 L HN 0.460 nan 8.230 nan 0.000 0.426 190 P HA 0.069 nan 4.420 nan 0.000 0.276 190 P C -1.306 175.765 177.300 -0.381 0.000 1.230 190 P CA -0.406 62.264 63.100 -0.717 0.000 0.776 190 P CB 0.971 32.247 31.700 -0.706 0.000 0.888 191 Q N 1.542 121.107 119.800 -0.391 0.000 2.256 191 Q HA 0.325 4.663 4.340 -0.002 0.000 0.257 191 Q C 0.559 176.461 176.000 -0.163 0.000 0.936 191 Q CA -0.305 55.410 55.803 -0.147 0.000 0.903 191 Q CB 1.532 30.276 28.738 0.010 0.000 1.263 191 Q HN 0.490 nan 8.270 nan 0.000 0.440 192 T N -1.193 113.297 114.554 -0.106 0.000 2.874 192 T HA 0.623 4.971 4.350 -0.002 0.000 0.281 192 T C 0.223 174.899 174.700 -0.040 0.000 0.994 192 T CA -0.671 61.371 62.100 -0.097 0.000 1.015 192 T CB 1.014 69.838 68.868 -0.074 0.000 1.028 192 T HN 0.519 nan 8.240 nan 0.000 0.523 193 S N 0.055 115.736 115.700 -0.032 0.000 2.536 193 S HA 0.439 4.908 4.470 -0.002 0.000 0.287 193 S C 0.695 175.349 174.600 0.090 0.000 1.101 193 S CA -1.138 57.087 58.200 0.042 0.000 0.950 193 S CB 2.240 65.472 63.200 0.053 0.000 1.056 193 S HN 0.834 nan 8.310 nan 0.000 0.481 194 K N 0.943 121.400 120.400 0.094 0.000 2.057 194 K HA -0.067 4.252 4.320 -0.002 0.000 0.206 194 K C 0.563 177.200 176.600 0.062 0.000 1.050 194 K CA 1.186 57.517 56.287 0.072 0.000 0.935 194 K CB -0.052 32.473 32.500 0.041 0.000 0.715 194 K HN 0.881 nan 8.250 nan 0.000 0.439 195 Q N 0.042 119.855 119.800 0.021 0.000 2.377 195 Q HA 0.221 4.560 4.340 -0.002 0.000 0.271 195 Q C -1.296 174.582 176.000 -0.202 0.000 1.077 195 Q CA -0.937 54.739 55.803 -0.211 0.000 0.820 195 Q CB 1.655 30.228 28.738 -0.275 0.000 1.347 195 Q HN 0.236 nan 8.270 nan 0.000 0.444 196 H N 0.830 119.658 119.070 -0.403 0.000 3.221 196 H HA 0.308 4.863 4.556 -0.002 0.000 0.324 196 H C -1.253 173.899 175.328 -0.293 0.000 1.212 196 H CA -0.705 55.153 56.048 -0.318 0.000 1.624 196 H CB 0.107 29.768 29.762 -0.169 0.000 1.899 196 H HN 0.678 nan 8.280 nan 0.000 0.538 197 H N 1.736 120.710 119.070 -0.160 0.000 2.505 197 H HA 0.139 4.694 4.556 -0.002 0.000 0.351 197 H C 0.229 175.517 175.328 -0.066 0.000 1.151 197 H CA -0.141 55.830 56.048 -0.129 0.000 1.339 197 H CB 1.125 30.822 29.762 -0.108 0.000 1.483 197 H HN 0.604 nan 8.280 nan 0.000 0.558 198 D N 2.580 123.055 120.400 0.125 0.000 2.362 198 D HA 0.046 4.685 4.640 -0.002 0.000 0.238 198 D C -1.844 174.525 176.300 0.114 0.000 1.212 198 D CA -0.854 53.200 54.000 0.090 0.000 0.902 198 D CB -0.021 40.822 40.800 0.071 0.000 1.180 198 D HN 0.310 nan 8.370 nan 0.000 0.445 199 P HA 0.105 nan 4.420 nan 0.000 0.269 199 P C -0.480 176.950 177.300 0.216 0.000 1.215 199 P CA -0.005 63.212 63.100 0.195 0.000 0.780 199 P CB 0.625 32.417 31.700 0.154 0.000 0.898 200 L N 3.646 125.030 121.223 0.270 0.000 2.334 200 L HA 0.463 4.802 4.340 -0.002 0.000 0.276 200 L C -2.093 174.922 176.870 0.241 0.000 1.014 200 L CA -2.568 52.410 54.840 0.230 0.000 0.815 200 L CB 2.143 44.312 42.059 0.184 0.000 1.268 200 L HN 0.223 nan 8.230 nan 0.000 0.428 201 P HA 0.100 nan 4.420 nan 0.000 0.276 201 P C -0.276 176.969 177.300 -0.091 0.000 1.230 201 P CA -0.218 62.817 63.100 -0.107 0.000 0.776 201 P CB 1.383 33.039 31.700 -0.072 0.000 0.888 202 S N 1.371 116.968 115.700 -0.171 0.000 2.556 202 S HA 0.281 4.749 4.470 -0.002 0.000 0.216 202 S C 1.490 176.036 174.600 -0.091 0.000 0.970 202 S CA 0.430 58.577 58.200 -0.088 0.000 0.912 202 S CB -0.285 62.871 63.200 -0.073 0.000 0.790 202 S HN 0.843 nan 8.310 nan 0.000 0.504 203 G N 2.864 111.592 108.800 -0.119 0.000 2.176 203 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.232 203 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.232 203 G C 0.250 175.089 174.900 -0.102 0.000 0.986 203 G CA 0.209 45.253 45.100 -0.093 0.000 0.643 203 G HN 0.623 nan 8.290 nan 0.000 0.522 204 N N -0.365 118.259 118.700 -0.128 0.000 2.241 204 N HA 0.450 5.189 4.740 -0.002 0.000 0.238 204 N C 1.446 176.862 175.510 -0.156 0.000 1.244 204 N CA 0.608 53.586 53.050 -0.121 0.000 0.880 204 N CB 0.223 38.652 38.487 -0.097 0.000 1.179 204 N HN 1.532 nan 8.380 nan 0.000 0.513 205 G N -0.043 108.639 108.800 -0.197 0.000 2.176 205 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.253 205 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.253 205 G C -0.325 174.402 174.900 -0.288 0.000 0.979 205 G CA 0.652 45.620 45.100 -0.219 0.000 0.641 205 G HN 0.335 nan 8.290 nan 0.000 0.530 206 L N -1.737 119.281 121.223 -0.341 0.000 2.267 206 L HA 0.899 5.238 4.340 -0.002 0.000 0.264 206 L C 0.116 176.599 176.870 -0.646 0.000 1.021 206 L CA -1.712 52.936 54.840 -0.320 0.000 0.861 206 L CB 1.091 43.085 42.059 -0.108 0.000 1.443 206 L HN 0.027 nan 8.230 nan 0.000 0.475 207 Y N -0.962 119.173 120.300 -0.274 0.000 2.605 207 Y HA 0.531 5.080 4.550 -0.002 0.000 0.343 207 Y C -0.617 175.136 175.900 -0.245 0.000 1.036 207 Y CA -0.823 57.053 58.100 -0.373 0.000 1.065 207 Y CB 2.029 40.074 38.460 -0.691 0.000 1.288 207 Y HN 0.437 nan 8.280 nan 0.000 0.481 208 Q N 1.176 121.115 119.800 0.233 0.000 2.389 208 Q HA 0.732 5.071 4.340 -0.002 0.000 0.277 208 Q C -1.875 174.462 176.000 0.561 0.000 1.082 208 Q CA -1.295 54.798 55.803 0.484 0.000 0.810 208 Q CB 3.673 32.665 28.738 0.423 0.000 1.374 208 Q HN 0.632 nan 8.270 nan 0.000 0.422 209 K N 1.198 121.958 120.400 0.599 0.000 2.562 209 K HA 0.358 4.677 4.320 -0.002 0.000 0.267 209 K C -1.834 174.811 176.600 0.074 0.000 0.938 209 K CA -0.566 55.907 56.287 0.311 0.000 0.840 209 K CB 1.739 34.416 32.500 0.296 0.000 1.390 209 K HN 0.956 nan 8.250 nan 0.000 0.428 210 H N 1.725 120.654 119.070 -0.235 0.000 2.985 210 H HA 0.692 5.247 4.556 -0.002 0.000 0.360 210 H C -1.640 173.559 175.328 -0.216 0.000 1.221 210 H CA -0.917 54.840 56.048 -0.485 0.000 1.121 210 H CB 1.847 30.873 29.762 -1.226 0.000 1.854 210 H HN 0.517 nan 8.280 nan 0.000 0.551 211 I N 1.278 121.792 120.570 -0.094 0.000 2.752 211 I HA 0.293 4.462 4.170 -0.002 0.000 0.295 211 I C -1.664 174.608 176.117 0.258 0.000 1.219 211 I CA -0.289 61.012 61.300 0.002 0.000 1.030 211 I CB 2.236 40.216 38.000 -0.034 0.000 1.259 211 I HN 0.616 nan 8.210 nan 0.000 0.423 212 D N 5.665 126.163 120.400 0.163 0.000 2.252 212 D HA 0.598 5.237 4.640 -0.002 0.000 0.245 212 D C -1.186 174.947 176.300 -0.278 0.000 1.009 212 D CA -0.163 53.811 54.000 -0.044 0.000 0.870 212 D CB 2.720 43.384 40.800 -0.226 0.000 1.251 212 D HN 0.308 nan 8.370 nan 0.000 0.460 213 V N 1.663 121.092 119.914 -0.809 0.000 2.925 213 V HA 0.442 4.561 4.120 -0.002 0.000 0.311 213 V C -1.764 173.698 176.094 -1.053 0.000 1.104 213 V CA -0.597 61.177 62.300 -0.876 0.000 0.954 213 V CB 1.742 32.908 31.823 -1.095 0.000 1.022 213 V HN 0.423 nan 8.190 nan 0.000 0.427 214 Y N 5.041 125.093 120.300 -0.413 0.000 2.331 214 Y HA 0.705 5.254 4.550 -0.002 0.000 0.338 214 Y C 0.249 175.907 175.900 -0.404 0.000 0.992 214 Y CA -0.556 57.329 58.100 -0.358 0.000 1.121 214 Y CB 1.915 40.246 38.460 -0.214 0.000 1.184 214 Y HN 0.632 nan 8.280 nan 0.000 0.469 215 V N -1.011 118.706 119.914 -0.330 0.000 3.102 215 V HA 0.624 4.743 4.120 -0.002 0.000 0.312 215 V C -0.744 175.253 176.094 -0.161 0.000 1.135 215 V CA -1.120 60.971 62.300 -0.348 0.000 1.022 215 V CB 2.162 33.556 31.823 -0.716 0.000 1.056 215 V HN 0.536 nan 8.190 nan 0.000 0.436 216 D N 2.015 122.371 120.400 -0.072 0.000 2.345 216 D HA 0.421 5.060 4.640 -0.002 0.000 0.247 216 D C 0.634 176.911 176.300 -0.038 0.000 1.108 216 D CA 0.919 54.899 54.000 -0.034 0.000 0.894 216 D CB 1.416 42.221 40.800 0.008 0.000 1.203 216 D HN 1.114 nan 8.370 nan 0.000 0.430 217 G N -0.031 108.750 108.800 -0.032 0.000 2.353 217 G HA2 0.356 4.315 3.960 -0.002 0.000 0.239 217 G HA3 0.356 4.315 3.960 -0.002 0.000 0.239 217 G C 1.125 176.042 174.900 0.028 0.000 1.295 217 G CA 0.126 45.214 45.100 -0.021 0.000 0.884 217 G HN 0.726 nan 8.290 nan 0.000 0.537 218 G N 0.747 109.584 108.800 0.061 0.000 2.217 218 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.246 218 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.246 218 G C 0.805 175.836 174.900 0.219 0.000 0.990 218 G CA 0.539 45.720 45.100 0.135 0.000 0.627 218 G HN 0.847 nan 8.290 nan 0.000 0.522 219 L N 0.764 122.061 121.223 0.122 0.000 2.818 219 L HA 0.455 4.794 4.340 -0.002 0.000 0.243 219 L C 1.816 178.690 176.870 0.007 0.000 1.185 219 L CA 0.627 55.489 54.840 0.037 0.000 0.988 219 L CB 0.795 42.894 42.059 0.068 0.000 1.292 219 L HN 0.196 nan 8.230 nan 0.000 0.519 220 E N -0.548 119.714 120.200 0.103 0.000 2.110 220 E HA -0.224 4.124 4.350 -0.002 0.000 0.193 220 E C 1.972 178.721 176.600 0.247 0.000 0.988 220 E CA 1.399 57.874 56.400 0.125 0.000 0.804 220 E CB -0.239 29.524 29.700 0.105 0.000 0.745 220 E HN 0.580 nan 8.360 nan 0.000 0.458 221 H N -0.235 118.999 119.070 0.274 0.000 2.518 221 H HA -0.034 4.521 4.556 -0.002 0.000 0.289 221 H C 1.783 177.225 175.328 0.190 0.000 1.051 221 H CA 1.513 57.702 56.048 0.234 0.000 1.280 221 H CB -0.569 29.291 29.762 0.163 0.000 1.380 221 H HN 0.263 nan 8.280 nan 0.000 0.566 222 V N -2.654 117.084 119.914 -0.294 0.000 3.623 222 V HA 0.163 4.282 4.120 -0.002 0.000 0.271 222 V C 0.122 176.098 176.094 -0.197 0.000 1.248 222 V CA -0.349 61.809 62.300 -0.237 0.000 1.156 222 V CB -1.312 30.271 31.823 -0.399 0.000 0.870 222 V HN 0.059 nan 8.190 nan 0.000 0.453 223 Y N 1.820 122.166 120.300 0.077 0.000 2.334 223 Y HA 0.692 5.241 4.550 -0.002 0.000 0.328 223 Y C 0.659 176.835 175.900 0.461 0.000 1.130 223 Y CA 0.113 58.346 58.100 0.223 0.000 1.163 223 Y CB 1.825 40.273 38.460 -0.019 0.000 1.207 223 Y HN 0.310 nan 8.280 nan 0.000 0.471 224 S N 1.207 117.334 115.700 0.711 0.000 2.541 224 S HA 0.548 5.017 4.470 -0.002 0.000 0.280 224 S C -1.351 173.423 174.600 0.291 0.000 1.112 224 S CA -0.940 57.549 58.200 0.481 0.000 0.925 224 S CB 1.282 64.625 63.200 0.238 0.000 1.067 224 S HN 0.818 nan 8.310 nan 0.000 0.479 225 c N 3.307 121.767 118.600 -0.234 0.000 2.303 225 c HA 0.759 5.328 4.570 -0.002 0.000 0.326 225 c C -0.264 173.693 174.090 -0.223 0.000 1.285 225 c CA -0.337 55.605 56.329 -0.645 0.000 1.675 225 c CB -0.307 41.498 42.510 -1.175 0.000 2.289 225 c HN 0.987 nan 8.230 nan 0.000 0.512 226 R N 4.618 125.074 120.500 -0.073 0.000 2.561 226 R HA 0.774 5.113 4.340 -0.002 0.000 0.297 226 R C -1.496 174.771 176.300 -0.055 0.000 0.969 226 R CA -0.609 55.452 56.100 -0.066 0.000 0.879 226 R CB 2.144 32.355 30.300 -0.148 0.000 1.178 226 R HN 0.563 nan 8.270 nan 0.000 0.445 227 V N 2.570 122.430 119.914 -0.091 0.000 2.709 227 V HA 0.545 4.664 4.120 -0.002 0.000 0.308 227 V C -0.536 175.503 176.094 -0.091 0.000 1.062 227 V CA -0.811 61.426 62.300 -0.105 0.000 0.901 227 V CB 2.179 33.922 31.823 -0.134 0.000 1.003 227 V HN 0.700 nan 8.190 nan 0.000 0.425 228 K N 2.204 122.553 120.400 -0.086 0.000 2.557 228 K HA 0.744 5.063 4.320 -0.002 0.000 0.257 228 K C -0.626 175.933 176.600 -0.068 0.000 0.933 228 K CA -0.029 56.216 56.287 -0.070 0.000 0.820 228 K CB 2.363 34.831 32.500 -0.053 0.000 1.330 228 K HN 1.055 nan 8.250 nan 0.000 0.432 229 G N 1.991 110.758 108.800 -0.055 0.000 2.428 229 G HA2 0.201 4.159 3.960 -0.002 0.000 0.304 229 G HA3 0.201 4.159 3.960 -0.002 0.000 0.304 229 G C 0.274 175.163 174.900 -0.018 0.000 1.303 229 G CA -0.749 44.328 45.100 -0.039 0.000 0.825 229 G HN 0.510 nan 8.290 nan 0.000 0.484 230 I N 1.054 121.618 120.570 -0.010 0.000 2.248 230 I HA -0.226 3.943 4.170 -0.002 0.000 0.248 230 I C 3.122 179.262 176.117 0.039 0.000 1.107 230 I CA 2.014 63.316 61.300 0.003 0.000 1.373 230 I CB -0.132 37.857 38.000 -0.018 0.000 1.055 230 I HN 0.583 nan 8.210 nan 0.000 0.418 231 A N 0.242 123.104 122.820 0.070 0.000 2.024 231 A HA -0.218 4.101 4.320 -0.002 0.000 0.220 231 A C 2.215 179.847 177.584 0.080 0.000 1.164 231 A CA 2.239 54.354 52.037 0.131 0.000 0.643 231 A CB -1.040 18.105 19.000 0.242 0.000 0.806 231 A HN 0.539 nan 8.150 nan 0.000 0.451 232 T N -4.421 110.148 114.554 0.024 0.000 3.163 232 T HA 0.426 4.775 4.350 -0.002 0.000 0.252 232 T C 1.160 175.866 174.700 0.010 0.000 1.056 232 T CA 0.888 62.993 62.100 0.008 0.000 0.947 232 T CB -0.152 68.700 68.868 -0.026 0.000 1.016 232 T HN 1.675 nan 8.240 nan 0.000 0.554 233 G N 1.948 110.760 108.800 0.021 0.000 2.198 233 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.260 233 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.260 233 G C 0.558 175.457 174.900 -0.003 0.000 1.025 233 G CA 0.030 45.138 45.100 0.014 0.000 0.769 233 G HN 0.987 nan 8.290 nan 0.000 0.507 234 L N -2.543 118.674 121.223 -0.010 0.000 4.179 234 L HA -0.194 4.145 4.340 -0.002 0.000 0.418 234 L C 0.751 177.605 176.870 -0.027 0.000 1.168 234 L CA 1.612 56.439 54.840 -0.021 0.000 0.972 234 L CB -1.527 40.520 42.059 -0.021 0.000 2.005 234 L HN 0.634 nan 8.230 nan 0.000 0.935 235 E N 0.182 120.366 120.200 -0.027 0.000 2.214 235 E HA 0.558 4.907 4.350 -0.002 0.000 0.274 235 E C -0.392 176.180 176.600 -0.046 0.000 0.977 235 E CA -1.129 55.251 56.400 -0.034 0.000 0.827 235 E CB 2.332 32.017 29.700 -0.025 0.000 1.130 235 E HN 0.085 nan 8.360 nan 0.000 0.394 236 L N 2.404 123.592 121.223 -0.059 0.000 2.331 236 L HA 0.148 4.487 4.340 -0.002 0.000 0.278 236 L C -0.734 176.092 176.870 -0.073 0.000 1.106 236 L CA 0.465 55.258 54.840 -0.078 0.000 0.824 236 L CB 0.641 42.636 42.059 -0.107 0.000 1.142 236 L HN 0.454 nan 8.230 nan 0.000 0.443 237 Q N 5.452 125.207 119.800 -0.075 0.000 2.342 237 Q HA 0.621 4.960 4.340 -0.002 0.000 0.267 237 Q C -1.224 174.731 176.000 -0.076 0.000 1.038 237 Q CA -0.592 55.173 55.803 -0.063 0.000 0.832 237 Q CB 2.678 31.386 28.738 -0.052 0.000 1.323 237 Q HN 0.598 nan 8.270 nan 0.000 0.448 238 I N 1.630 122.163 120.570 -0.061 0.000 2.569 238 I HA 0.637 4.806 4.170 -0.002 0.000 0.296 238 I C -0.842 175.258 176.117 -0.028 0.000 1.028 238 I CA -1.114 60.150 61.300 -0.059 0.000 1.082 238 I CB 2.047 40.012 38.000 -0.058 0.000 1.264 238 I HN 0.303 nan 8.210 nan 0.000 0.429 239 V N 6.425 126.323 119.914 -0.026 0.000 3.049 239 V HA 0.633 4.752 4.120 -0.002 0.000 0.309 239 V C -1.168 174.983 176.094 0.096 0.000 1.148 239 V CA -0.402 61.913 62.300 0.024 0.000 0.990 239 V CB 2.758 34.589 31.823 0.013 0.000 1.039 239 V HN 0.821 nan 8.190 nan 0.000 0.430 240 R N 3.541 124.143 120.500 0.170 0.000 2.888 240 R HA 0.404 4.743 4.340 -0.002 0.000 0.264 240 R C -1.039 175.474 176.300 0.355 0.000 1.045 240 R CA -0.690 55.601 56.100 0.318 0.000 0.962 240 R CB 1.830 32.296 30.300 0.278 0.000 1.210 240 R HN 0.868 nan 8.270 nan 0.000 0.479 241 W N 3.150 124.601 121.300 0.252 0.000 2.295 241 W HA 0.053 4.712 4.660 -0.002 0.000 0.335 241 W C -0.900 175.701 176.519 0.137 0.000 1.351 241 W CA 0.471 57.926 57.345 0.184 0.000 1.273 241 W CB 0.628 30.181 29.460 0.155 0.000 1.214 241 W HN 0.474 nan 8.180 nan 0.000 0.563 242 K N 0.000 120.012 120.400 -0.647 0.000 2.780 242 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 242 K CA 0.000 55.934 56.287 -0.588 0.000 0.838 242 K CB 0.000 32.299 32.500 -0.335 0.000 1.064 242 K HN 0.000 nan 8.250 nan 0.000 0.543