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 2dy0_1_A DATA FIRST_RESID 2 DATA SEQUENCE TATAQQLEYL KNSIKSIQDY PKPGILFRDV TSLLEDPKAY ALSIDLLVER DATA SEQUENCE YKNAGITKVV GTEARGFLFG APVALGLGVG FVPVRKPGKL PRETISETYD DATA SEQUENCE LEYGTDQLEI HVDAIKPGDK VLVVDDLLAT GGTIEATVKL IRRLGGEVAD DATA SEQUENCE AAFIINLFDL GGEQRLEKQG ITSYSLVPFP GH 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.703 174.700 0.005 0.000 1.109 2 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 2 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 3 A N 2.046 124.894 122.820 0.046 0.000 2.561 3 A HA 0.522 4.848 4.320 0.010 0.000 0.234 3 A C 0.979 178.587 177.584 0.040 0.000 1.055 3 A CA 0.783 52.856 52.037 0.059 0.000 0.756 3 A CB -0.568 18.492 19.000 0.100 0.000 0.986 3 A HN 1.308 nan 8.150 nan 0.000 0.505 4 T N -0.671 113.902 114.554 0.031 0.000 2.874 4 T HA 0.532 4.888 4.350 0.010 0.000 0.281 4 T C 1.306 176.022 174.700 0.027 0.000 0.994 4 T CA -0.100 62.014 62.100 0.022 0.000 1.015 4 T CB 1.330 70.207 68.868 0.015 0.000 1.028 4 T HN 1.276 nan 8.240 nan 0.000 0.523 5 A N 0.727 123.559 122.820 0.021 0.000 1.940 5 A HA -0.103 4.223 4.320 0.010 0.000 0.219 5 A C 2.446 180.049 177.584 0.031 0.000 1.176 5 A CA 1.138 53.187 52.037 0.020 0.000 0.631 5 A CB -0.885 18.123 19.000 0.013 0.000 0.814 5 A HN 0.812 nan 8.150 nan 0.000 0.446 6 Q N -0.373 119.447 119.800 0.034 0.000 2.119 6 Q HA -0.196 4.150 4.340 0.010 0.000 0.201 6 Q C 2.194 178.241 176.000 0.079 0.000 0.972 6 Q CA 1.777 57.610 55.803 0.050 0.000 0.847 6 Q CB -0.380 28.379 28.738 0.035 0.000 0.903 6 Q HN 0.839 nan 8.270 nan 0.000 0.433 7 Q N 0.027 119.865 119.800 0.063 0.000 2.079 7 Q HA -0.062 4.284 4.340 0.010 0.000 0.200 7 Q C 2.291 178.359 176.000 0.113 0.000 0.974 7 Q CA 0.848 56.704 55.803 0.088 0.000 0.840 7 Q CB -0.058 28.714 28.738 0.057 0.000 0.898 7 Q HN 0.316 nan 8.270 nan 0.000 0.430 8 L N 0.500 121.763 121.223 0.066 0.000 2.083 8 L HA -0.197 4.149 4.340 0.010 0.000 0.209 8 L C 2.455 179.341 176.870 0.026 0.000 1.083 8 L CA 1.151 56.010 54.840 0.032 0.000 0.752 8 L CB -0.382 41.678 42.059 0.002 0.000 0.899 8 L HN 0.326 nan 8.230 nan 0.000 0.433 9 E N -0.334 119.896 120.200 0.050 0.000 2.072 9 E HA -0.272 4.084 4.350 0.010 0.000 0.191 9 E C 2.207 178.847 176.600 0.067 0.000 0.985 9 E CA 1.133 57.559 56.400 0.045 0.000 0.801 9 E CB -0.131 29.602 29.700 0.056 0.000 0.750 9 E HN 0.430 nan 8.360 nan 0.000 0.452 10 Y N 1.162 121.469 120.300 0.012 0.000 2.181 10 Y HA -0.195 4.360 4.550 0.009 0.000 0.288 10 Y C 1.938 177.855 175.900 0.028 0.000 1.146 10 Y CA 1.609 59.723 58.100 0.023 0.000 1.164 10 Y CB -0.128 38.348 38.460 0.027 0.000 0.982 10 Y HN 0.034 nan 8.280 nan 0.000 0.515 11 L N 0.186 121.469 121.223 0.099 0.000 2.017 11 L HA -0.248 4.098 4.340 0.010 0.000 0.208 11 L C 2.592 179.434 176.870 -0.047 0.000 1.073 11 L CA 1.953 56.810 54.840 0.028 0.000 0.745 11 L CB -0.631 41.463 42.059 0.059 0.000 0.894 11 L HN 0.150 nan 8.230 nan 0.000 0.432 12 K N 0.243 120.611 120.400 -0.053 0.000 2.057 12 K HA -0.180 4.147 4.320 0.010 0.000 0.207 12 K C 1.766 178.383 176.600 0.029 0.000 1.049 12 K CA 1.480 57.743 56.287 -0.040 0.000 0.931 12 K CB 0.025 32.468 32.500 -0.095 0.000 0.714 12 K HN 0.290 nan 8.250 nan 0.000 0.440 13 N N 0.406 119.070 118.700 -0.059 0.000 2.512 13 N HA -0.088 4.659 4.740 0.010 0.000 0.183 13 N C 1.516 176.937 175.510 -0.148 0.000 1.073 13 N CA 1.183 54.181 53.050 -0.087 0.000 0.911 13 N CB 0.184 38.600 38.487 -0.119 0.000 0.964 13 N HN 0.322 nan 8.380 nan 0.000 0.447 14 S N -0.289 115.289 115.700 -0.203 0.000 2.527 14 S HA 0.137 4.613 4.470 0.010 0.000 0.222 14 S C 0.779 175.336 174.600 -0.071 0.000 0.985 14 S CA -0.160 57.928 58.200 -0.187 0.000 0.921 14 S CB -0.056 63.015 63.200 -0.215 0.000 0.772 14 S HN 0.095 nan 8.310 nan 0.000 0.529 15 I N 2.308 122.865 120.570 -0.021 0.000 2.315 15 I HA 0.291 4.467 4.170 0.010 0.000 0.291 15 I C 0.035 176.123 176.117 -0.049 0.000 1.006 15 I CA -0.576 60.721 61.300 -0.005 0.000 1.265 15 I CB 1.286 39.338 38.000 0.088 0.000 1.387 15 I HN -0.009 nan 8.210 nan 0.000 0.475 16 K N 4.280 124.635 120.400 -0.075 0.000 2.218 16 K HA 0.391 4.718 4.320 0.010 0.000 0.276 16 K C -0.425 176.087 176.600 -0.147 0.000 1.022 16 K CA -0.326 55.908 56.287 -0.089 0.000 0.946 16 K CB 1.094 33.557 32.500 -0.061 0.000 1.000 16 K HN 0.482 nan 8.250 nan 0.000 0.468 17 S N 2.607 118.217 115.700 -0.150 0.000 2.449 17 S HA 0.410 4.886 4.470 0.010 0.000 0.310 17 S C -0.236 174.318 174.600 -0.077 0.000 1.096 17 S CA -0.736 57.353 58.200 -0.183 0.000 1.095 17 S CB 0.466 63.518 63.200 -0.247 0.000 1.007 17 S HN 0.368 nan 8.310 nan 0.000 0.474 18 I N 3.148 123.717 120.570 -0.002 0.000 2.328 18 I HA 0.275 4.451 4.170 0.010 0.000 0.287 18 I C 0.178 176.339 176.117 0.073 0.000 1.012 18 I CA -0.686 60.628 61.300 0.023 0.000 1.195 18 I CB 1.216 39.203 38.000 -0.023 0.000 1.350 18 I HN 0.466 nan 8.210 nan 0.000 0.464 19 Q N 5.692 125.514 119.800 0.036 0.000 2.337 19 Q HA 0.014 4.360 4.340 0.010 0.000 0.270 19 Q C -0.274 175.775 176.000 0.082 0.000 1.002 19 Q CA 0.597 56.426 55.803 0.045 0.000 0.888 19 Q CB 0.343 29.093 28.738 0.019 0.000 1.222 19 Q HN 0.509 nan 8.270 nan 0.000 0.400 20 D N 2.834 123.282 120.400 0.081 0.000 2.737 20 D HA -0.279 4.367 4.640 0.010 0.000 0.238 20 D C -1.440 174.934 176.300 0.122 0.000 1.157 20 D CA 0.950 54.997 54.000 0.077 0.000 0.694 20 D CB -1.138 39.691 40.800 0.048 0.000 1.021 20 D HN 0.504 nan 8.370 nan 0.000 0.420 21 Y N -0.693 119.602 120.300 -0.009 0.000 2.482 21 Y HA 0.340 4.896 4.550 0.010 0.000 0.334 21 Y C -2.245 173.605 175.900 -0.083 0.000 1.091 21 Y CA -1.806 56.253 58.100 -0.067 0.000 1.027 21 Y CB 1.859 40.258 38.460 -0.101 0.000 1.306 21 Y HN -0.247 nan 8.280 nan 0.000 0.446 22 P HA -0.019 nan 4.420 nan 0.000 0.237 22 P C -1.051 175.964 177.300 -0.475 0.000 1.178 22 P CA 1.037 63.432 63.100 -1.174 0.000 0.766 22 P CB 0.391 31.536 31.700 -0.926 0.000 0.876 23 K N -0.880 119.389 120.400 -0.218 0.000 2.533 23 K HA 0.540 4.866 4.320 0.010 0.000 0.272 23 K C -3.214 173.372 176.600 -0.025 0.000 0.985 23 K CA -2.679 53.548 56.287 -0.098 0.000 0.876 23 K CB 0.912 33.372 32.500 -0.065 0.000 1.452 23 K HN -0.325 nan 8.250 nan 0.000 0.439 24 P HA -0.036 nan 4.420 nan 0.000 0.265 24 P C 0.509 177.821 177.300 0.020 0.000 1.193 24 P CA 1.388 64.494 63.100 0.010 0.000 0.765 24 P CB 0.759 32.461 31.700 0.004 0.000 0.823 25 G N 3.129 111.946 108.800 0.028 0.000 2.349 25 G HA2 -0.228 3.738 3.960 0.010 0.000 0.213 25 G HA3 -0.228 3.738 3.960 0.010 0.000 0.213 25 G C 0.061 174.993 174.900 0.054 0.000 1.044 25 G CA 0.062 45.182 45.100 0.033 0.000 0.633 25 G HN 0.680 nan 8.290 nan 0.000 0.506 26 I N 1.637 122.250 120.570 0.072 0.000 2.396 26 I HA 0.716 4.893 4.170 0.010 0.000 0.292 26 I C -0.323 175.841 176.117 0.077 0.000 0.999 26 I CA -1.131 60.221 61.300 0.087 0.000 1.310 26 I CB 1.201 39.262 38.000 0.102 0.000 1.404 26 I HN 0.148 nan 8.210 nan 0.000 0.496 27 L N 8.813 130.060 121.223 0.040 0.000 2.272 27 L HA 0.397 4.743 4.340 0.010 0.000 0.284 27 L C -0.923 175.952 176.870 0.009 0.000 1.045 27 L CA -0.104 54.743 54.840 0.013 0.000 0.842 27 L CB 0.550 42.572 42.059 -0.061 0.000 1.224 27 L HN 0.544 nan 8.230 nan 0.000 0.430 28 F N 5.357 125.273 119.950 -0.056 0.000 2.471 28 F HA 0.438 4.970 4.527 0.008 0.000 0.353 28 F C 0.287 175.985 175.800 -0.170 0.000 1.113 28 F CA -0.102 57.864 58.000 -0.056 0.000 1.262 28 F CB 0.389 39.453 39.000 0.105 0.000 1.146 28 F HN 0.394 nan 8.300 nan 0.000 0.578 29 R N 3.968 123.858 120.500 -1.017 0.000 2.275 29 R HA 0.173 4.519 4.340 0.010 0.000 0.326 29 R C -1.310 174.412 176.300 -0.964 0.000 0.973 29 R CA -0.781 54.822 56.100 -0.829 0.000 0.854 29 R CB 0.654 30.553 30.300 -0.668 0.000 1.156 29 R HN 0.523 nan 8.270 nan 0.000 0.487 30 D N 2.857 122.962 120.400 -0.491 0.000 2.380 30 D HA 0.021 4.667 4.640 0.010 0.000 0.230 30 D C 0.754 176.995 176.300 -0.099 0.000 1.154 30 D CA -0.212 53.675 54.000 -0.188 0.000 0.859 30 D CB 1.321 42.147 40.800 0.044 0.000 1.045 30 D HN 0.175 nan 8.370 nan 0.000 0.495 31 V N 3.703 123.577 119.914 -0.067 0.000 3.141 31 V HA -0.139 3.987 4.120 0.010 0.000 0.265 31 V C 2.070 178.190 176.094 0.043 0.000 1.126 31 V CA 2.256 64.558 62.300 0.004 0.000 1.141 31 V CB -0.593 31.253 31.823 0.039 0.000 0.743 31 V HN 0.812 nan 8.190 nan 0.000 0.492 32 T N -1.815 112.758 114.554 0.031 0.000 2.962 32 T HA -0.152 4.204 4.350 0.010 0.000 0.270 32 T C 1.931 176.619 174.700 -0.020 0.000 1.088 32 T CA 1.535 63.636 62.100 0.002 0.000 1.127 32 T CB -0.549 68.325 68.868 0.009 0.000 0.883 32 T HN 0.680 nan 8.240 nan 0.000 0.493 33 S N 1.440 117.132 115.700 -0.014 0.000 2.428 33 S HA 0.100 4.576 4.470 0.010 0.000 0.230 33 S C 1.946 176.539 174.600 -0.011 0.000 1.014 33 S CA 0.600 58.789 58.200 -0.018 0.000 0.957 33 S CB -0.730 62.454 63.200 -0.026 0.000 0.784 33 S HN 0.536 nan 8.310 nan 0.000 0.499 34 L N 0.739 121.962 121.223 -0.001 0.000 2.109 34 L HA 0.162 4.508 4.340 0.010 0.000 0.207 34 L C 2.264 179.135 176.870 0.001 0.000 1.086 34 L CA 1.072 55.931 54.840 0.031 0.000 0.760 34 L CB -0.289 41.810 42.059 0.068 0.000 0.910 34 L HN 0.278 nan 8.230 nan 0.000 0.437 35 L N -0.270 120.880 121.223 -0.122 0.000 2.083 35 L HA -0.201 4.145 4.340 0.010 0.000 0.209 35 L C 2.428 179.218 176.870 -0.132 0.000 1.083 35 L CA 1.361 55.975 54.840 -0.377 0.000 0.752 35 L CB -0.502 41.319 42.059 -0.397 0.000 0.899 35 L HN 0.341 nan 8.230 nan 0.000 0.433 36 E N -0.650 119.523 120.200 -0.044 0.000 2.208 36 E HA -0.156 4.200 4.350 0.010 0.000 0.193 36 E C 0.400 177.033 176.600 0.056 0.000 0.988 36 E CA 0.334 56.739 56.400 0.008 0.000 0.828 36 E CB 0.051 29.752 29.700 0.001 0.000 0.763 36 E HN 0.259 nan 8.360 nan 0.000 0.478 37 D N 0.718 121.166 120.400 0.079 0.000 2.380 37 D HA 0.022 4.669 4.640 0.010 0.000 0.230 37 D C -1.527 174.886 176.300 0.189 0.000 1.154 37 D CA -2.547 51.529 54.000 0.126 0.000 0.859 37 D CB 1.195 42.072 40.800 0.128 0.000 1.045 37 D HN -0.144 nan 8.370 nan 0.000 0.495 38 P HA -0.196 nan 4.420 nan 0.000 0.218 38 P C 0.987 178.388 177.300 0.168 0.000 1.148 38 P CA 1.112 64.313 63.100 0.169 0.000 0.822 38 P CB 0.529 32.292 31.700 0.105 0.000 0.784 39 K N -0.136 120.366 120.400 0.171 0.000 2.025 39 K HA -0.029 4.297 4.320 0.010 0.000 0.207 39 K C 2.394 179.141 176.600 0.245 0.000 1.049 39 K CA 1.446 57.819 56.287 0.143 0.000 0.933 39 K CB -0.546 31.998 32.500 0.075 0.000 0.714 39 K HN 0.039 nan 8.250 nan 0.000 0.438 40 A N 0.880 123.946 122.820 0.410 0.000 1.898 40 A HA -0.194 4.132 4.320 0.010 0.000 0.216 40 A C 2.075 179.870 177.584 0.352 0.000 1.181 40 A CA 1.198 53.485 52.037 0.415 0.000 0.620 40 A CB -0.702 18.471 19.000 0.287 0.000 0.819 40 A HN 0.340 nan 8.150 nan 0.000 0.442 41 Y N 0.749 121.152 120.300 0.171 0.000 2.145 41 Y HA -0.097 4.453 4.550 0.001 0.000 0.286 41 Y C 2.748 178.732 175.900 0.140 0.000 1.145 41 Y CA 0.905 59.105 58.100 0.167 0.000 1.148 41 Y CB -1.064 37.464 38.460 0.112 0.000 0.981 41 Y HN 0.313 nan 8.280 nan 0.000 0.507 42 A N 0.071 122.963 122.820 0.119 0.000 1.902 42 A HA -0.184 4.142 4.320 0.010 0.000 0.217 42 A C 2.262 179.876 177.584 0.050 0.000 1.181 42 A CA 1.706 53.733 52.037 -0.016 0.000 0.623 42 A CB -1.261 17.730 19.000 -0.015 0.000 0.818 42 A HN 0.499 nan 8.150 nan 0.000 0.443 43 L N 0.033 121.318 121.223 0.104 0.000 2.046 43 L HA -0.112 4.234 4.340 0.010 0.000 0.208 43 L C 2.448 179.397 176.870 0.131 0.000 1.077 43 L CA 2.674 57.574 54.840 0.100 0.000 0.747 43 L CB -0.789 41.340 42.059 0.116 0.000 0.896 43 L HN 0.278 nan 8.230 nan 0.000 0.432 44 S N -0.215 115.600 115.700 0.191 0.000 2.368 44 S HA -0.096 4.380 4.470 0.010 0.000 0.225 44 S C 1.927 176.646 174.600 0.198 0.000 1.030 44 S CA 1.410 59.730 58.200 0.201 0.000 0.999 44 S CB -0.335 63.025 63.200 0.266 0.000 0.844 44 S HN 0.386 nan 8.310 nan 0.000 0.459 45 I N 2.304 122.985 120.570 0.184 0.000 2.202 45 I HA -0.130 4.046 4.170 0.010 0.000 0.242 45 I C 1.887 178.059 176.117 0.092 0.000 1.091 45 I CA 1.331 62.709 61.300 0.130 0.000 1.368 45 I CB -1.548 36.455 38.000 0.005 0.000 1.058 45 I HN 0.184 nan 8.210 nan 0.000 0.410 46 D N 0.936 121.372 120.400 0.061 0.000 2.149 46 D HA -0.147 4.499 4.640 0.010 0.000 0.198 46 D C 2.454 178.793 176.300 0.065 0.000 0.990 46 D CA 1.006 55.034 54.000 0.046 0.000 0.839 46 D CB -0.275 40.541 40.800 0.026 0.000 0.948 46 D HN 0.281 nan 8.370 nan 0.000 0.460 47 L N 0.084 121.362 121.223 0.092 0.000 2.056 47 L HA -0.108 4.238 4.340 0.010 0.000 0.207 47 L C 2.497 179.447 176.870 0.133 0.000 1.078 47 L CA 0.599 55.502 54.840 0.105 0.000 0.749 47 L CB -0.281 41.862 42.059 0.140 0.000 0.901 47 L HN 0.054 nan 8.230 nan 0.000 0.433 48 L N -1.155 120.182 121.223 0.191 0.000 2.093 48 L HA -0.173 4.173 4.340 0.010 0.000 0.208 48 L C 2.524 179.534 176.870 0.233 0.000 1.085 48 L CA 0.728 55.727 54.840 0.266 0.000 0.755 48 L CB -0.517 41.713 42.059 0.285 0.000 0.904 48 L HN 0.064 nan 8.230 nan 0.000 0.435 49 V N -0.417 119.589 119.914 0.153 0.000 2.343 49 V HA -0.233 3.893 4.120 0.010 0.000 0.247 49 V C 2.544 178.681 176.094 0.072 0.000 1.051 49 V CA 1.574 63.947 62.300 0.120 0.000 1.036 49 V CB -0.435 31.431 31.823 0.071 0.000 0.654 49 V HN 0.409 nan 8.190 nan 0.000 0.451 50 E N 0.063 120.280 120.200 0.027 0.000 2.110 50 E HA -0.221 4.135 4.350 0.010 0.000 0.193 50 E C 2.310 178.845 176.600 -0.109 0.000 0.988 50 E CA 1.084 57.469 56.400 -0.026 0.000 0.804 50 E CB -0.342 29.343 29.700 -0.025 0.000 0.745 50 E HN 0.454 nan 8.360 nan 0.000 0.458 51 R N -0.082 120.300 120.500 -0.197 0.000 2.096 51 R HA -0.131 4.215 4.340 0.010 0.000 0.235 51 R C 1.183 177.111 176.300 -0.619 0.000 1.127 51 R CA 1.302 57.091 56.100 -0.518 0.000 0.968 51 R CB -0.314 29.478 30.300 -0.846 0.000 0.861 51 R HN 0.183 nan 8.270 nan 0.000 0.440 52 Y N 0.314 120.572 120.300 -0.071 0.000 2.531 52 Y HA 0.205 4.761 4.550 0.011 0.000 0.249 52 Y C 1.305 177.188 175.900 -0.029 0.000 1.168 52 Y CA -0.102 57.969 58.100 -0.047 0.000 1.226 52 Y CB 0.190 38.635 38.460 -0.025 0.000 1.177 52 Y HN 0.117 nan 8.280 nan 0.000 0.527 53 K N 0.151 120.588 120.400 0.062 0.000 2.211 53 K HA -0.173 4.154 4.320 0.010 0.000 0.204 53 K C 0.349 176.967 176.600 0.029 0.000 1.047 53 K CA 2.165 58.478 56.287 0.043 0.000 0.935 53 K CB -0.358 32.150 32.500 0.013 0.000 0.728 53 K HN 0.350 nan 8.250 nan 0.000 0.452 54 N N -0.090 118.618 118.700 0.014 0.000 2.234 54 N HA 0.186 4.932 4.740 0.010 0.000 0.227 54 N C 0.426 175.950 175.510 0.023 0.000 1.151 54 N CA -0.002 53.053 53.050 0.008 0.000 0.865 54 N CB 1.014 39.493 38.487 -0.014 0.000 1.066 54 N HN 0.274 nan 8.380 nan 0.000 0.515 55 A N 0.475 123.330 122.820 0.058 0.000 2.251 55 A HA 0.357 4.683 4.320 0.010 0.000 0.209 55 A C 1.584 179.203 177.584 0.059 0.000 1.187 55 A CA 0.436 52.521 52.037 0.080 0.000 0.823 55 A CB -0.361 18.751 19.000 0.186 0.000 0.846 55 A HN 0.269 nan 8.150 nan 0.000 0.486 56 G N -0.116 108.710 108.800 0.042 0.000 2.221 56 G HA2 -0.206 3.760 3.960 0.010 0.000 0.265 56 G HA3 -0.206 3.760 3.960 0.010 0.000 0.265 56 G C -0.000 174.913 174.900 0.022 0.000 1.041 56 G CA 0.182 45.298 45.100 0.027 0.000 0.807 56 G HN 0.318 nan 8.290 nan 0.000 0.502 57 I N 1.312 121.899 120.570 0.028 0.000 2.556 57 I HA 0.210 4.386 4.170 0.010 0.000 0.284 57 I C 1.794 177.913 176.117 0.003 0.000 1.114 57 I CA 1.212 62.515 61.300 0.006 0.000 1.418 57 I CB 0.758 38.757 38.000 -0.002 0.000 1.394 57 I HN 0.365 nan 8.210 nan 0.000 0.552 58 T N 2.437 116.987 114.554 -0.007 0.000 2.985 58 T HA 0.258 4.614 4.350 0.010 0.000 0.254 58 T C 0.567 175.260 174.700 -0.011 0.000 1.021 58 T CA -0.056 62.040 62.100 -0.005 0.000 0.957 58 T CB 0.609 69.473 68.868 -0.007 0.000 1.047 58 T HN 0.445 nan 8.240 nan 0.000 0.511 59 K N 0.846 121.233 120.400 -0.023 0.000 2.562 59 K HA 0.607 4.933 4.320 0.010 0.000 0.267 59 K C -1.830 174.743 176.600 -0.045 0.000 0.938 59 K CA -0.528 55.738 56.287 -0.034 0.000 0.840 59 K CB 2.824 35.291 32.500 -0.056 0.000 1.390 59 K HN 0.010 nan 8.250 nan 0.000 0.428 60 V N 1.834 121.731 119.914 -0.030 0.000 2.495 60 V HA 0.451 4.577 4.120 0.010 0.000 0.298 60 V C -0.365 175.647 176.094 -0.137 0.000 1.031 60 V CA -0.941 61.353 62.300 -0.009 0.000 0.871 60 V CB 1.995 33.903 31.823 0.140 0.000 0.988 60 V HN 0.450 nan 8.190 nan 0.000 0.432 61 V N 3.423 123.253 119.914 -0.139 0.000 2.513 61 V HA 0.888 5.014 4.120 0.010 0.000 0.299 61 V C 0.497 176.563 176.094 -0.046 0.000 1.035 61 V CA -0.164 61.990 62.300 -0.242 0.000 0.889 61 V CB 1.889 33.617 31.823 -0.157 0.000 0.988 61 V HN 1.003 nan 8.190 nan 0.000 0.440 62 G N 1.836 110.637 108.800 0.003 0.000 2.662 62 G HA2 0.615 4.581 3.960 0.010 0.000 0.302 62 G HA3 0.615 4.581 3.960 0.010 0.000 0.302 62 G C -0.365 174.762 174.900 0.377 0.000 1.389 62 G CA -0.362 44.955 45.100 0.363 0.000 0.998 62 G HN 0.768 nan 8.290 nan 0.000 0.502 63 T N -0.920 113.774 114.554 0.233 0.000 2.904 63 T HA 0.470 4.826 4.350 0.010 0.000 0.290 63 T C 0.324 175.006 174.700 -0.031 0.000 1.018 63 T CA -0.555 61.625 62.100 0.133 0.000 1.075 63 T CB 1.873 70.752 68.868 0.018 0.000 0.986 63 T HN 0.601 nan 8.240 nan 0.000 0.523 64 E N 0.530 120.599 120.200 -0.218 0.000 2.415 64 E HA 0.329 4.685 4.350 0.010 0.000 0.263 64 E C 0.586 176.942 176.600 -0.408 0.000 0.995 64 E CA -0.128 55.835 56.400 -0.728 0.000 0.915 64 E CB 0.241 29.750 29.700 -0.318 0.000 0.951 64 E HN 0.815 nan 8.360 nan 0.000 0.449 65 A N 5.655 128.213 122.820 -0.437 0.000 2.287 65 A HA 0.097 4.424 4.320 0.010 0.000 0.214 65 A C 1.694 179.076 177.584 -0.336 0.000 1.228 65 A CA -0.243 51.355 52.037 -0.732 0.000 0.939 65 A CB 0.295 19.059 19.000 -0.393 0.000 0.992 65 A HN 0.572 nan 8.150 nan 0.000 0.502 66 R N 0.288 120.726 120.500 -0.104 0.000 2.096 66 R HA -0.114 4.232 4.340 0.010 0.000 0.235 66 R C 2.164 178.590 176.300 0.211 0.000 1.127 66 R CA 1.420 57.573 56.100 0.088 0.000 0.968 66 R CB -1.065 29.335 30.300 0.167 0.000 0.861 66 R HN 0.487 nan 8.270 nan 0.000 0.440 67 G N 0.103 109.012 108.800 0.181 0.000 2.448 67 G HA2 -0.213 3.754 3.960 0.010 0.000 0.219 67 G HA3 -0.213 3.754 3.960 0.010 0.000 0.219 67 G C 1.152 176.347 174.900 0.491 0.000 1.127 67 G CA 0.172 45.471 45.100 0.332 0.000 0.766 67 G HN 0.140 nan 8.290 nan 0.000 0.552 68 F N 1.021 121.046 119.950 0.125 0.000 2.069 68 F HA 0.027 4.553 4.527 -0.002 0.000 0.298 68 F C 2.668 178.356 175.800 -0.187 0.000 1.113 68 F CA 0.333 58.303 58.000 -0.051 0.000 1.214 68 F CB -1.058 37.930 39.000 -0.021 0.000 0.978 68 F HN 0.050 nan 8.300 nan 0.000 0.474 69 L N -2.030 119.212 121.223 0.032 0.000 2.191 69 L HA -0.215 4.131 4.340 0.010 0.000 0.212 69 L C 2.090 178.703 176.870 -0.428 0.000 1.103 69 L CA 1.204 55.885 54.840 -0.265 0.000 0.769 69 L CB -0.541 41.211 42.059 -0.512 0.000 0.908 69 L HN 0.051 nan 8.230 nan 0.000 0.438 70 F N -1.550 118.490 119.950 0.149 0.000 2.553 70 F HA 0.215 4.757 4.527 0.024 0.000 0.282 70 F C 2.354 178.207 175.800 0.089 0.000 1.089 70 F CA 0.509 58.600 58.000 0.151 0.000 1.411 70 F CB -0.897 38.187 39.000 0.139 0.000 1.125 70 F HN -0.131 nan 8.300 nan 0.000 0.610 71 G N -0.055 108.891 108.800 0.243 0.000 2.403 71 G HA2 -0.073 3.893 3.960 0.010 0.000 0.216 71 G HA3 -0.073 3.893 3.960 0.010 0.000 0.216 71 G C 1.872 176.775 174.900 0.004 0.000 1.154 71 G CA 0.837 46.079 45.100 0.237 0.000 0.784 71 G HN 0.364 nan 8.290 nan 0.000 0.538 72 A N 1.633 124.162 122.820 -0.486 0.000 1.877 72 A HA 0.064 4.390 4.320 0.010 0.000 0.216 72 A C 0.699 178.125 177.584 -0.263 0.000 1.186 72 A CA 1.879 53.468 52.037 -0.747 0.000 0.620 72 A CB -1.122 17.325 19.000 -0.922 0.000 0.822 72 A HN 0.364 nan 8.150 nan 0.000 0.443 73 P HA -0.064 nan 4.420 nan 0.000 0.218 73 P C 1.532 178.810 177.300 -0.036 0.000 1.149 73 P CA 0.945 63.980 63.100 -0.109 0.000 0.817 73 P CB -0.032 31.586 31.700 -0.137 0.000 0.785 74 V N 0.110 120.037 119.914 0.021 0.000 2.358 74 V HA -0.218 3.908 4.120 0.010 0.000 0.246 74 V C 2.427 178.555 176.094 0.057 0.000 1.047 74 V CA 2.132 64.471 62.300 0.065 0.000 1.035 74 V CB -1.639 30.248 31.823 0.108 0.000 0.658 74 V HN 0.092 nan 8.190 nan 0.000 0.452 75 A N -0.138 122.723 122.820 0.069 0.000 1.902 75 A HA -0.177 4.149 4.320 0.010 0.000 0.217 75 A C 2.211 179.820 177.584 0.041 0.000 1.181 75 A CA 1.841 53.931 52.037 0.088 0.000 0.623 75 A CB -0.553 18.557 19.000 0.183 0.000 0.818 75 A HN 0.497 nan 8.150 nan 0.000 0.443 76 L N -0.756 120.469 121.223 0.003 0.000 2.083 76 L HA -0.118 4.228 4.340 0.010 0.000 0.209 76 L C 2.809 179.676 176.870 -0.004 0.000 1.083 76 L CA 1.080 55.913 54.840 -0.012 0.000 0.752 76 L CB -0.680 41.353 42.059 -0.044 0.000 0.899 76 L HN 0.494 nan 8.230 nan 0.000 0.433 77 G N -0.238 108.562 108.800 0.001 0.000 2.408 77 G HA2 -0.171 3.795 3.960 0.010 0.000 0.217 77 G HA3 -0.171 3.795 3.960 0.010 0.000 0.217 77 G C 1.560 176.472 174.900 0.021 0.000 1.150 77 G CA 0.403 45.508 45.100 0.008 0.000 0.776 77 G HN 0.265 nan 8.290 nan 0.000 0.542 78 L N 0.113 121.355 121.223 0.033 0.000 2.492 78 L HA 0.245 4.591 4.340 0.010 0.000 0.223 78 L C 1.972 178.858 176.870 0.026 0.000 1.132 78 L CA 0.439 55.301 54.840 0.036 0.000 0.850 78 L CB -0.042 42.046 42.059 0.049 0.000 0.966 78 L HN 0.358 nan 8.230 nan 0.000 0.454 79 G N 1.149 109.962 108.800 0.021 0.000 2.198 79 G HA2 -0.221 3.746 3.960 0.010 0.000 0.257 79 G HA3 -0.221 3.746 3.960 0.010 0.000 0.257 79 G C 0.059 174.971 174.900 0.020 0.000 1.042 79 G CA 0.303 45.413 45.100 0.016 0.000 0.791 79 G HN 0.287 nan 8.290 nan 0.000 0.502 80 V N -2.723 117.209 119.914 0.029 0.000 3.046 80 V HA 1.007 5.134 4.120 0.010 0.000 0.316 80 V C 0.948 177.070 176.094 0.046 0.000 1.104 80 V CA -0.430 61.887 62.300 0.030 0.000 1.006 80 V CB 1.625 33.462 31.823 0.025 0.000 1.058 80 V HN 1.371 nan 8.190 nan 0.000 0.440 81 G N 0.619 109.441 108.800 0.036 0.000 2.544 81 G HA2 0.412 4.378 3.960 0.010 0.000 0.242 81 G HA3 0.412 4.378 3.960 0.010 0.000 0.242 81 G C -1.075 173.875 174.900 0.083 0.000 1.247 81 G CA -0.062 45.068 45.100 0.050 0.000 0.840 81 G HN 0.959 nan 8.290 nan 0.000 0.578 82 F N 2.107 122.033 119.950 -0.040 0.000 2.443 82 F HA 0.604 5.142 4.527 0.017 0.000 0.335 82 F C -0.482 175.282 175.800 -0.060 0.000 1.104 82 F CA -0.948 57.019 58.000 -0.054 0.000 1.013 82 F CB 2.099 41.052 39.000 -0.077 0.000 1.136 82 F HN 0.291 nan 8.300 nan 0.000 0.470 83 V N 7.887 127.179 119.914 -1.036 0.000 2.407 83 V HA 0.417 4.543 4.120 0.010 0.000 0.291 83 V C -2.276 173.244 176.094 -0.956 0.000 1.018 83 V CA -1.630 60.244 62.300 -0.710 0.000 0.842 83 V CB 1.626 33.235 31.823 -0.355 0.000 0.996 83 V HN 0.631 nan 8.190 nan 0.000 0.426 84 P HA 0.358 nan 4.420 nan 0.000 0.284 84 P C -0.927 176.333 177.300 -0.067 0.000 1.253 84 P CA -0.312 62.642 63.100 -0.243 0.000 0.800 84 P CB 2.175 33.782 31.700 -0.155 0.000 0.961 85 V N 5.155 125.122 119.914 0.087 0.000 2.384 85 V HA 0.395 4.521 4.120 0.010 0.000 0.287 85 V C 0.714 176.879 176.094 0.118 0.000 1.020 85 V CA -0.440 61.887 62.300 0.046 0.000 0.850 85 V CB 1.163 32.996 31.823 0.017 0.000 0.987 85 V HN 0.552 nan 8.190 nan 0.000 0.436 86 R N 3.052 123.596 120.500 0.074 0.000 2.939 86 R HA 0.603 4.949 4.340 0.010 0.000 0.254 86 R C -0.676 175.661 176.300 0.062 0.000 1.123 86 R CA -1.170 54.982 56.100 0.088 0.000 1.020 86 R CB 2.095 32.457 30.300 0.104 0.000 1.206 86 R HN 0.523 nan 8.270 nan 0.000 0.491 87 K N 1.411 121.847 120.400 0.060 0.000 2.276 87 K HA 0.151 4.478 4.320 0.010 0.000 0.259 87 K C -2.281 174.353 176.600 0.057 0.000 1.001 87 K CA -1.331 54.996 56.287 0.067 0.000 0.927 87 K CB 0.007 32.539 32.500 0.054 0.000 0.969 87 K HN 0.221 nan 8.250 nan 0.000 0.490 88 P HA -0.084 nan 4.420 nan 0.000 0.265 88 P C 0.410 177.732 177.300 0.037 0.000 1.187 88 P CA 0.884 64.010 63.100 0.044 0.000 0.766 88 P CB 0.419 32.142 31.700 0.039 0.000 0.820 89 G N 2.038 110.859 108.800 0.035 0.000 2.162 89 G HA2 -0.274 3.692 3.960 0.010 0.000 0.260 89 G HA3 -0.274 3.692 3.960 0.010 0.000 0.260 89 G C 1.111 176.034 174.900 0.038 0.000 0.976 89 G CA 0.166 45.287 45.100 0.035 0.000 0.655 89 G HN 0.468 nan 8.290 nan 0.000 0.533 90 K N -0.520 119.903 120.400 0.037 0.000 2.214 90 K HA 0.298 4.624 4.320 0.010 0.000 0.201 90 K C 1.499 178.120 176.600 0.035 0.000 1.049 90 K CA 0.200 56.513 56.287 0.043 0.000 0.978 90 K CB -0.028 32.505 32.500 0.056 0.000 0.842 90 K HN 0.468 nan 8.250 nan 0.000 0.474 91 L N 4.211 125.433 121.223 -0.002 0.000 2.410 91 L HA 0.049 4.395 4.340 0.010 0.000 0.273 91 L C -0.953 175.989 176.870 0.120 0.000 1.152 91 L CA -1.008 53.804 54.840 -0.046 0.000 0.855 91 L CB 0.527 42.398 42.059 -0.313 0.000 1.129 91 L HN 0.034 nan 8.230 nan 0.000 0.463 92 P HA 0.003 nan 4.420 nan 0.000 0.224 92 P C 0.339 177.740 177.300 0.169 0.000 1.157 92 P CA 0.850 64.055 63.100 0.174 0.000 0.799 92 P CB 0.481 32.257 31.700 0.127 0.000 0.809 93 R N 0.212 120.873 120.500 0.269 0.000 2.602 93 R HA 0.335 4.681 4.340 0.010 0.000 0.237 93 R C 0.501 176.862 176.300 0.102 0.000 1.219 93 R CA -0.912 55.184 56.100 -0.006 0.000 1.121 93 R CB 0.297 30.341 30.300 -0.427 0.000 1.408 93 R HN -0.006 nan 8.270 nan 0.000 0.559 94 E N 1.418 121.629 120.200 0.019 0.000 2.452 94 E HA -0.042 4.314 4.350 0.010 0.000 0.261 94 E C -0.788 175.891 176.600 0.131 0.000 0.987 94 E CA 0.427 56.862 56.400 0.058 0.000 0.926 94 E CB 0.561 30.270 29.700 0.015 0.000 0.934 94 E HN 0.571 nan 8.360 nan 0.000 0.452 95 T N 1.635 116.255 114.554 0.111 0.000 2.865 95 T HA 0.656 5.012 4.350 0.010 0.000 0.294 95 T C -0.014 174.723 174.700 0.062 0.000 1.119 95 T CA -0.977 61.185 62.100 0.105 0.000 1.007 95 T CB 0.897 69.819 68.868 0.090 0.000 1.225 95 T HN 0.478 nan 8.240 nan 0.000 0.515 96 I N -1.499 119.102 120.570 0.051 0.000 2.846 96 I HA 0.886 5.062 4.170 0.010 0.000 0.307 96 I C -0.440 175.700 176.117 0.039 0.000 1.053 96 I CA -0.992 60.332 61.300 0.039 0.000 1.050 96 I CB 2.239 40.259 38.000 0.033 0.000 1.239 96 I HN 0.738 nan 8.210 nan 0.000 0.439 97 S N 1.725 117.449 115.700 0.040 0.000 2.570 97 S HA 0.605 5.082 4.470 0.010 0.000 0.286 97 S C -1.195 173.437 174.600 0.054 0.000 1.099 97 S CA -0.464 57.764 58.200 0.048 0.000 0.913 97 S CB 1.767 64.995 63.200 0.046 0.000 1.085 97 S HN 0.733 nan 8.310 nan 0.000 0.480 98 E N 1.552 121.797 120.200 0.075 0.000 2.292 98 E HA 0.381 4.737 4.350 0.010 0.000 0.272 98 E C -1.159 175.523 176.600 0.136 0.000 0.881 98 E CA -0.495 55.959 56.400 0.089 0.000 0.754 98 E CB 2.152 31.903 29.700 0.085 0.000 1.201 98 E HN 0.643 nan 8.360 nan 0.000 0.425 99 T N 2.549 117.167 114.554 0.106 0.000 2.882 99 T HA 0.531 4.887 4.350 0.010 0.000 0.287 99 T C -0.545 174.245 174.700 0.151 0.000 0.992 99 T CA -0.353 61.795 62.100 0.080 0.000 1.076 99 T CB 0.205 69.079 68.868 0.009 0.000 0.961 99 T HN 0.368 nan 8.240 nan 0.000 0.490 100 Y N -0.696 119.616 120.300 0.019 0.000 2.581 100 Y HA 0.704 5.260 4.550 0.010 0.000 0.345 100 Y C -0.894 175.017 175.900 0.018 0.000 1.036 100 Y CA -1.649 56.463 58.100 0.020 0.000 1.042 100 Y CB 0.879 39.353 38.460 0.024 0.000 1.289 100 Y HN 0.325 nan 8.280 nan 0.000 0.471 101 D N 1.752 122.210 120.400 0.096 0.000 2.264 101 D HA 0.526 5.173 4.640 0.010 0.000 0.249 101 D C -0.750 175.588 176.300 0.063 0.000 1.070 101 D CA 0.147 54.152 54.000 0.009 0.000 0.912 101 D CB 1.961 42.782 40.800 0.035 0.000 1.193 101 D HN 0.512 nan 8.370 nan 0.000 0.427 102 L N 0.420 121.636 121.223 -0.012 0.000 2.277 102 L HA 0.255 4.602 4.340 0.010 0.000 0.254 102 L C 1.694 178.560 176.870 -0.007 0.000 1.044 102 L CA -0.640 54.222 54.840 0.037 0.000 0.842 102 L CB 1.055 43.130 42.059 0.026 0.000 1.422 102 L HN 0.335 nan 8.230 nan 0.000 0.422 103 E N -0.159 120.031 120.200 -0.016 0.000 2.085 103 E HA -0.216 4.141 4.350 0.010 0.000 0.194 103 E C 0.194 176.577 176.600 -0.362 0.000 0.994 103 E CA 1.909 58.202 56.400 -0.179 0.000 0.801 103 E CB 0.083 29.675 29.700 -0.181 0.000 0.743 103 E HN 0.558 nan 8.360 nan 0.000 0.453 104 Y N -0.917 119.375 120.300 -0.013 0.000 2.720 104 Y HA 0.383 4.939 4.550 0.010 0.000 0.277 104 Y C 0.581 176.461 175.900 -0.033 0.000 1.144 104 Y CA 0.105 58.193 58.100 -0.021 0.000 1.221 104 Y CB 1.451 39.898 38.460 -0.022 0.000 1.163 104 Y HN 0.189 nan 8.280 nan 0.000 0.537 105 G N -0.246 108.576 108.800 0.037 0.000 2.366 105 G HA2 0.271 4.237 3.960 0.010 0.000 0.190 105 G HA3 0.271 4.237 3.960 0.010 0.000 0.190 105 G C -0.773 174.087 174.900 -0.066 0.000 1.299 105 G CA -0.286 44.812 45.100 -0.004 0.000 1.056 105 G HN 0.193 nan 8.290 nan 0.000 0.468 106 T N -2.044 112.444 114.554 -0.110 0.000 2.865 106 T HA 0.768 5.124 4.350 0.010 0.000 0.294 106 T C -1.457 173.065 174.700 -0.297 0.000 1.119 106 T CA -0.171 61.796 62.100 -0.221 0.000 1.007 106 T CB 3.101 71.875 68.868 -0.156 0.000 1.225 106 T HN 0.864 nan 8.240 nan 0.000 0.515 107 D N -0.659 119.414 120.400 -0.544 0.000 2.677 107 D HA 0.503 5.150 4.640 0.010 0.000 0.298 107 D C -1.372 174.706 176.300 -0.369 0.000 1.250 107 D CA -0.337 53.402 54.000 -0.434 0.000 0.888 107 D CB 2.529 43.081 40.800 -0.414 0.000 1.397 107 D HN 0.566 nan 8.370 nan 0.000 0.461 108 Q N -0.228 119.545 119.800 -0.045 0.000 2.399 108 Q HA 0.740 5.086 4.340 0.010 0.000 0.276 108 Q C -0.868 175.294 176.000 0.270 0.000 1.098 108 Q CA -0.502 55.379 55.803 0.131 0.000 0.827 108 Q CB 2.581 31.360 28.738 0.067 0.000 1.386 108 Q HN 0.299 nan 8.270 nan 0.000 0.443 109 L N 0.734 122.099 121.223 0.237 0.000 2.381 109 L HA 0.604 4.950 4.340 0.010 0.000 0.268 109 L C -0.524 176.396 176.870 0.084 0.000 0.997 109 L CA -0.621 54.306 54.840 0.145 0.000 0.818 109 L CB 2.180 44.287 42.059 0.081 0.000 1.310 109 L HN 0.586 nan 8.230 nan 0.000 0.416 110 E N 2.636 122.867 120.200 0.051 0.000 2.336 110 E HA 0.661 5.017 4.350 0.010 0.000 0.267 110 E C -1.310 175.287 176.600 -0.006 0.000 0.906 110 E CA -0.779 55.638 56.400 0.027 0.000 0.781 110 E CB 3.644 33.357 29.700 0.023 0.000 1.261 110 E HN 0.372 nan 8.360 nan 0.000 0.436 111 I N 0.347 120.911 120.570 -0.009 0.000 2.802 111 I HA 0.240 4.416 4.170 0.010 0.000 0.298 111 I C -1.047 175.085 176.117 0.025 0.000 1.176 111 I CA -0.637 60.645 61.300 -0.031 0.000 1.025 111 I CB 1.958 39.948 38.000 -0.016 0.000 1.243 111 I HN 0.602 nan 8.210 nan 0.000 0.424 112 H N 4.716 123.778 119.070 -0.013 0.000 2.929 112 H HA 0.083 4.645 4.556 0.009 0.000 0.317 112 H C 1.269 176.588 175.328 -0.015 0.000 1.031 112 H CA -0.033 56.008 56.048 -0.012 0.000 1.466 112 H CB 1.471 31.221 29.762 -0.019 0.000 1.482 112 H HN 0.524 nan 8.280 nan 0.000 0.561 113 V N 1.065 121.051 119.914 0.119 0.000 2.469 113 V HA -0.238 3.889 4.120 0.010 0.000 0.251 113 V C 1.638 177.747 176.094 0.025 0.000 1.064 113 V CA 1.963 64.294 62.300 0.051 0.000 1.066 113 V CB -0.169 31.672 31.823 0.031 0.000 0.667 113 V HN 0.882 nan 8.190 nan 0.000 0.461 114 D N 0.771 121.176 120.400 0.008 0.000 2.340 114 D HA 0.151 4.797 4.640 0.010 0.000 0.220 114 D C 1.780 178.077 176.300 -0.004 0.000 1.039 114 D CA 0.931 54.923 54.000 -0.014 0.000 0.866 114 D CB 0.556 41.325 40.800 -0.051 0.000 0.913 114 D HN 0.568 nan 8.370 nan 0.000 0.523 115 A N 0.429 123.264 122.820 0.025 0.000 2.016 115 A HA 0.137 4.463 4.320 0.010 0.000 0.217 115 A C 1.038 178.613 177.584 -0.015 0.000 1.162 115 A CA 0.474 52.518 52.037 0.012 0.000 0.662 115 A CB 0.016 19.034 19.000 0.031 0.000 0.812 115 A HN 0.229 nan 8.150 nan 0.000 0.450 116 I N 0.172 120.735 120.570 -0.011 0.000 2.545 116 I HA 0.464 4.641 4.170 0.010 0.000 0.292 116 I C -0.747 175.364 176.117 -0.011 0.000 1.040 116 I CA -0.632 60.657 61.300 -0.018 0.000 1.068 116 I CB 1.786 39.773 38.000 -0.022 0.000 1.251 116 I HN 0.006 nan 8.210 nan 0.000 0.424 117 K N 5.063 125.456 120.400 -0.012 0.000 2.444 117 K HA 0.585 4.912 4.320 0.010 0.000 0.252 117 K C -2.715 173.881 176.600 -0.007 0.000 0.993 117 K CA -2.147 54.135 56.287 -0.008 0.000 0.847 117 K CB 1.763 34.258 32.500 -0.008 0.000 1.340 117 K HN 0.133 nan 8.250 nan 0.000 0.446 118 P HA 0.061 nan 4.420 nan 0.000 0.264 118 P C 0.567 177.865 177.300 -0.004 0.000 1.193 118 P CA 1.026 64.124 63.100 -0.003 0.000 0.763 118 P CB 0.364 32.063 31.700 -0.002 0.000 0.810 119 G N 1.993 110.791 108.800 -0.003 0.000 2.238 119 G HA2 -0.165 3.802 3.960 0.010 0.000 0.217 119 G HA3 -0.165 3.802 3.960 0.010 0.000 0.217 119 G C -0.012 174.885 174.900 -0.005 0.000 0.996 119 G CA -0.435 44.664 45.100 -0.003 0.000 0.632 119 G HN 0.492 nan 8.290 nan 0.000 0.503 120 D N 1.013 121.409 120.400 -0.008 0.000 2.345 120 D HA 0.438 5.085 4.640 0.010 0.000 0.247 120 D C 0.202 176.495 176.300 -0.013 0.000 1.108 120 D CA 0.358 54.350 54.000 -0.012 0.000 0.894 120 D CB 1.350 42.139 40.800 -0.018 0.000 1.203 120 D HN 0.372 nan 8.370 nan 0.000 0.430 121 K N 2.067 122.458 120.400 -0.014 0.000 2.394 121 K HA 0.396 4.722 4.320 0.010 0.000 0.260 121 K C -1.281 175.301 176.600 -0.030 0.000 0.967 121 K CA -0.668 55.610 56.287 -0.015 0.000 0.855 121 K CB 0.976 33.473 32.500 -0.005 0.000 1.101 121 K HN 0.099 nan 8.250 nan 0.000 0.433 122 V N 4.987 124.876 119.914 -0.042 0.000 2.547 122 V HA 0.412 4.538 4.120 0.010 0.000 0.299 122 V C -0.579 175.455 176.094 -0.099 0.000 1.040 122 V CA -1.066 61.194 62.300 -0.065 0.000 0.913 122 V CB 1.410 33.195 31.823 -0.063 0.000 0.992 122 V HN 0.659 nan 8.190 nan 0.000 0.449 123 L N 5.447 126.587 121.223 -0.138 0.000 2.313 123 L HA 0.691 5.037 4.340 0.010 0.000 0.283 123 L C -0.498 176.264 176.870 -0.179 0.000 1.013 123 L CA 0.043 54.742 54.840 -0.235 0.000 0.816 123 L CB 1.741 43.580 42.059 -0.367 0.000 1.236 123 L HN 0.437 nan 8.230 nan 0.000 0.419 124 V N 5.805 125.608 119.914 -0.186 0.000 2.439 124 V HA 0.599 4.725 4.120 0.010 0.000 0.282 124 V C -0.316 175.646 176.094 -0.220 0.000 1.039 124 V CA -0.531 61.682 62.300 -0.146 0.000 0.913 124 V CB 1.685 33.440 31.823 -0.113 0.000 0.983 124 V HN 0.584 nan 8.190 nan 0.000 0.460 125 V N 3.783 123.625 119.914 -0.121 0.000 2.656 125 V HA 0.652 4.778 4.120 0.010 0.000 0.307 125 V C -0.742 175.327 176.094 -0.041 0.000 1.051 125 V CA -0.436 61.785 62.300 -0.132 0.000 0.893 125 V CB 2.061 33.907 31.823 0.037 0.000 0.999 125 V HN 0.948 nan 8.190 nan 0.000 0.426 126 D N 0.979 121.301 120.400 -0.129 0.000 2.579 126 D HA 0.327 4.974 4.640 0.010 0.000 0.257 126 D C 0.287 176.660 176.300 0.121 0.000 1.176 126 D CA -0.291 53.768 54.000 0.100 0.000 0.914 126 D CB 2.358 43.276 40.800 0.197 0.000 1.431 126 D HN 0.597 nan 8.370 nan 0.000 0.454 127 D N 0.472 120.971 120.400 0.164 0.000 2.137 127 D HA -0.004 4.642 4.640 0.010 0.000 0.202 127 D C 0.674 176.971 176.300 -0.004 0.000 0.970 127 D CA 0.565 54.535 54.000 -0.050 0.000 0.837 127 D CB 0.595 41.477 40.800 0.135 0.000 0.981 127 D HN 0.241 nan 8.370 nan 0.000 0.475 128 L N -0.301 120.989 121.223 0.112 0.000 2.455 128 L HA 0.383 4.729 4.340 0.010 0.000 0.264 128 L C -1.935 174.895 176.870 -0.067 0.000 0.968 128 L CA -1.174 53.677 54.840 0.018 0.000 0.827 128 L CB 2.328 44.357 42.059 -0.050 0.000 1.317 128 L HN -0.054 nan 8.230 nan 0.000 0.407 129 L N 5.027 126.036 121.223 -0.357 0.000 2.255 129 L HA 0.760 5.106 4.340 0.010 0.000 0.289 129 L C 0.035 176.713 176.870 -0.319 0.000 1.046 129 L CA 0.654 55.121 54.840 -0.622 0.000 0.816 129 L CB 0.825 42.113 42.059 -1.284 0.000 1.197 129 L HN 0.831 nan 8.230 nan 0.000 0.427 130 A N 3.028 125.726 122.820 -0.204 0.000 2.713 130 A HA 0.279 4.605 4.320 0.010 0.000 0.212 130 A C 1.491 179.014 177.584 -0.100 0.000 2.263 130 A CA 0.707 52.662 52.037 -0.137 0.000 1.645 130 A CB -0.484 18.459 19.000 -0.095 0.000 1.159 130 A HN 0.698 nan 8.150 nan 0.000 0.394 131 T N -3.207 111.315 114.554 -0.053 0.000 2.951 131 T HA 0.337 4.693 4.350 0.010 0.000 0.268 131 T C 1.496 176.183 174.700 -0.022 0.000 1.073 131 T CA 1.576 63.665 62.100 -0.019 0.000 1.134 131 T CB -0.188 68.689 68.868 0.016 0.000 0.884 131 T HN 2.242 nan 8.240 nan 0.000 0.479 132 G N 0.226 109.003 108.800 -0.038 0.000 2.176 132 G HA2 -0.191 3.775 3.960 0.010 0.000 0.253 132 G HA3 -0.191 3.775 3.960 0.010 0.000 0.253 132 G C 1.129 176.035 174.900 0.010 0.000 0.979 132 G CA 0.187 45.274 45.100 -0.022 0.000 0.641 132 G HN 0.928 nan 8.290 nan 0.000 0.530 133 G N 0.618 109.431 108.800 0.021 0.000 2.476 133 G HA2 -0.081 3.886 3.960 0.010 0.000 0.218 133 G HA3 -0.081 3.886 3.960 0.010 0.000 0.218 133 G C 1.998 176.869 174.900 -0.047 0.000 1.164 133 G CA 2.747 47.878 45.100 0.052 0.000 0.768 133 G HN 1.501 nan 8.290 nan 0.000 0.560 134 T N -0.167 114.261 114.554 -0.211 0.000 2.821 134 T HA -0.026 4.330 4.350 0.010 0.000 0.267 134 T C 2.268 176.873 174.700 -0.159 0.000 1.046 134 T CA 1.079 62.929 62.100 -0.417 0.000 1.139 134 T CB -0.128 68.473 68.868 -0.444 0.000 0.871 134 T HN 0.097 nan 8.240 nan 0.000 0.454 135 I N 1.916 122.467 120.570 -0.032 0.000 2.353 135 I HA -0.010 4.166 4.170 0.010 0.000 0.248 135 I C 2.626 178.763 176.117 0.032 0.000 1.119 135 I CA 1.110 62.435 61.300 0.043 0.000 1.417 135 I CB -1.311 36.791 38.000 0.170 0.000 1.078 135 I HN 0.460 nan 8.210 nan 0.000 0.421 136 E N 1.371 121.590 120.200 0.031 0.000 2.085 136 E HA -0.217 4.139 4.350 0.010 0.000 0.194 136 E C 2.297 178.917 176.600 0.033 0.000 0.994 136 E CA 1.572 57.995 56.400 0.039 0.000 0.801 136 E CB 0.100 29.827 29.700 0.046 0.000 0.743 136 E HN 0.418 nan 8.360 nan 0.000 0.453 137 A N 0.132 122.966 122.820 0.023 0.000 1.930 137 A HA -0.137 4.189 4.320 0.010 0.000 0.217 137 A C 2.364 179.958 177.584 0.016 0.000 1.175 137 A CA 1.866 53.925 52.037 0.038 0.000 0.627 137 A CB -0.813 18.224 19.000 0.062 0.000 0.815 137 A HN 0.326 nan 8.150 nan 0.000 0.443 138 T N -0.357 114.191 114.554 -0.010 0.000 2.746 138 T HA -0.107 4.249 4.350 0.010 0.000 0.267 138 T C 1.857 176.557 174.700 -0.001 0.000 1.039 138 T CA 1.508 63.602 62.100 -0.010 0.000 1.142 138 T CB -0.366 68.490 68.868 -0.020 0.000 0.866 138 T HN 0.146 nan 8.240 nan 0.000 0.444 139 V N 1.443 121.363 119.914 0.009 0.000 2.343 139 V HA -0.185 3.941 4.120 0.010 0.000 0.247 139 V C 2.435 178.537 176.094 0.013 0.000 1.051 139 V CA 1.597 63.904 62.300 0.011 0.000 1.036 139 V CB -0.450 31.387 31.823 0.024 0.000 0.654 139 V HN 0.484 nan 8.190 nan 0.000 0.451 140 K N -0.344 120.068 120.400 0.020 0.000 2.057 140 K HA -0.102 4.225 4.320 0.010 0.000 0.207 140 K C 2.101 178.712 176.600 0.018 0.000 1.049 140 K CA 1.256 57.556 56.287 0.023 0.000 0.931 140 K CB -0.279 32.241 32.500 0.032 0.000 0.714 140 K HN 0.356 nan 8.250 nan 0.000 0.440 141 L N 0.799 122.032 121.223 0.016 0.000 2.017 141 L HA -0.205 4.142 4.340 0.010 0.000 0.208 141 L C 2.369 179.241 176.870 0.004 0.000 1.073 141 L CA 1.241 56.089 54.840 0.013 0.000 0.745 141 L CB -0.435 41.630 42.059 0.010 0.000 0.894 141 L HN 0.163 nan 8.230 nan 0.000 0.432 142 I N -0.479 120.089 120.570 -0.004 0.000 2.163 142 I HA -0.316 3.860 4.170 0.010 0.000 0.243 142 I C 2.725 178.840 176.117 -0.004 0.000 1.085 142 I CA 1.440 62.734 61.300 -0.011 0.000 1.347 142 I CB -0.306 37.682 38.000 -0.020 0.000 1.044 142 I HN 0.193 nan 8.210 nan 0.000 0.408 143 R N 0.235 120.736 120.500 0.002 0.000 2.148 143 R HA -0.070 4.277 4.340 0.010 0.000 0.227 143 R C 2.343 178.647 176.300 0.007 0.000 1.103 143 R CA 0.806 56.909 56.100 0.005 0.000 0.983 143 R CB -0.229 30.076 30.300 0.009 0.000 0.874 143 R HN 0.334 nan 8.270 nan 0.000 0.451 144 R N 0.390 120.895 120.500 0.009 0.000 2.189 144 R HA -0.018 4.328 4.340 0.010 0.000 0.223 144 R C 1.580 177.885 176.300 0.009 0.000 1.092 144 R CA 0.837 56.943 56.100 0.011 0.000 0.989 144 R CB -0.003 30.305 30.300 0.015 0.000 0.876 144 R HN 0.211 nan 8.270 nan 0.000 0.457 145 L N -0.853 120.373 121.223 0.006 0.000 2.592 145 L HA 0.222 4.569 4.340 0.010 0.000 0.227 145 L C 1.065 177.936 176.870 0.001 0.000 1.127 145 L CA 0.313 55.155 54.840 0.004 0.000 0.884 145 L CB 0.466 42.526 42.059 0.002 0.000 1.065 145 L HN 0.421 nan 8.230 nan 0.000 0.457 146 G N -0.089 108.712 108.800 0.001 0.000 2.175 146 G HA2 -0.220 3.746 3.960 0.010 0.000 0.244 146 G HA3 -0.220 3.746 3.960 0.010 0.000 0.244 146 G C 0.570 175.469 174.900 -0.003 0.000 0.982 146 G CA -0.190 44.910 45.100 0.000 0.000 0.641 146 G HN 0.497 nan 8.290 nan 0.000 0.527 147 G N -0.245 108.552 108.800 -0.006 0.000 2.503 147 G HA2 0.531 4.498 3.960 0.010 0.000 0.257 147 G HA3 0.531 4.498 3.960 0.010 0.000 0.257 147 G C -0.190 174.706 174.900 -0.007 0.000 1.214 147 G CA -0.227 44.867 45.100 -0.010 0.000 0.839 147 G HN 0.419 nan 8.290 nan 0.000 0.559 148 E N -0.599 119.597 120.200 -0.008 0.000 2.175 148 E HA 0.432 4.788 4.350 0.010 0.000 0.278 148 E C -1.081 175.513 176.600 -0.009 0.000 0.969 148 E CA -0.620 55.778 56.400 -0.004 0.000 0.796 148 E CB 2.586 32.286 29.700 -0.000 0.000 1.104 148 E HN 0.224 nan 8.360 nan 0.000 0.395 149 V N 1.878 121.789 119.914 -0.005 0.000 2.612 149 V HA 0.604 4.730 4.120 0.010 0.000 0.301 149 V C -0.716 175.380 176.094 0.005 0.000 1.059 149 V CA -0.115 62.179 62.300 -0.011 0.000 0.886 149 V CB 1.445 33.257 31.823 -0.018 0.000 1.007 149 V HN 0.792 nan 8.190 nan 0.000 0.426 150 A N 4.474 127.299 122.820 0.009 0.000 2.600 150 A HA 0.539 4.865 4.320 0.010 0.000 0.252 150 A C 0.092 177.706 177.584 0.049 0.000 1.200 150 A CA -0.141 51.915 52.037 0.032 0.000 0.981 150 A CB 0.266 19.288 19.000 0.037 0.000 1.207 150 A HN 0.722 nan 8.150 nan 0.000 0.577 151 D N 0.266 120.676 120.400 0.016 0.000 2.780 151 D HA 0.602 5.249 4.640 0.010 0.000 0.242 151 D C -0.804 175.459 176.300 -0.063 0.000 1.135 151 D CA 0.079 54.090 54.000 0.017 0.000 0.859 151 D CB 2.077 42.861 40.800 -0.027 0.000 1.530 151 D HN 0.234 nan 8.370 nan 0.000 0.493 152 A N 0.906 123.719 122.820 -0.012 0.000 2.398 152 A HA 0.766 5.092 4.320 0.010 0.000 0.301 152 A C -1.133 176.311 177.584 -0.233 0.000 1.041 152 A CA -0.618 51.316 52.037 -0.171 0.000 0.711 152 A CB 1.799 20.786 19.000 -0.021 0.000 1.240 152 A HN 0.559 nan 8.150 nan 0.000 0.420 153 A N 1.552 124.074 122.820 -0.497 0.000 2.350 153 A HA 0.936 5.262 4.320 0.010 0.000 0.324 153 A C -1.155 176.002 177.584 -0.712 0.000 1.118 153 A CA -0.381 51.495 52.037 -0.269 0.000 0.783 153 A CB 0.584 19.638 19.000 0.089 0.000 1.236 153 A HN 0.826 nan 8.150 nan 0.000 0.457 154 F N 1.322 121.276 119.950 0.006 0.000 2.599 154 F HA 0.452 4.985 4.527 0.010 0.000 0.311 154 F C 0.969 176.661 175.800 -0.179 0.000 1.076 154 F CA -0.799 57.149 58.000 -0.086 0.000 0.937 154 F CB 1.438 40.388 39.000 -0.083 0.000 1.282 154 F HN 0.364 nan 8.300 nan 0.000 0.460 155 I N 1.231 121.742 120.570 -0.098 0.000 2.333 155 I HA 0.059 4.235 4.170 0.010 0.000 0.246 155 I C 0.582 176.618 176.117 -0.135 0.000 1.106 155 I CA 1.241 62.405 61.300 -0.227 0.000 1.411 155 I CB -0.322 37.363 38.000 -0.525 0.000 1.082 155 I HN 0.310 nan 8.210 nan 0.000 0.420 156 I N 0.874 121.395 120.570 -0.082 0.000 2.569 156 I HA 0.248 4.425 4.170 0.010 0.000 0.296 156 I C -0.336 175.731 176.117 -0.083 0.000 1.028 156 I CA -0.615 60.645 61.300 -0.067 0.000 1.082 156 I CB 2.105 40.093 38.000 -0.019 0.000 1.264 156 I HN -0.011 nan 8.210 nan 0.000 0.429 157 N N 6.644 125.285 118.700 -0.099 0.000 2.491 157 N HA 0.372 5.118 4.740 0.010 0.000 0.274 157 N C -1.327 174.120 175.510 -0.104 0.000 1.023 157 N CA -0.449 52.523 53.050 -0.131 0.000 0.902 157 N CB 1.113 39.552 38.487 -0.080 0.000 1.267 157 N HN 0.521 nan 8.380 nan 0.000 0.503 158 L N 5.220 126.343 121.223 -0.166 0.000 2.387 158 L HA 0.231 4.577 4.340 0.010 0.000 0.267 158 L C 0.894 177.626 176.870 -0.230 0.000 1.197 158 L CA -0.628 54.060 54.840 -0.253 0.000 1.070 158 L CB -0.596 41.337 42.059 -0.211 0.000 1.349 158 L HN 0.586 nan 8.230 nan 0.000 0.422 159 F N -1.180 118.744 119.950 -0.043 0.000 2.373 159 F HA -0.145 4.388 4.527 0.011 0.000 0.300 159 F C 1.377 177.166 175.800 -0.017 0.000 1.080 159 F CA 0.665 58.641 58.000 -0.041 0.000 1.417 159 F CB -0.646 38.331 39.000 -0.037 0.000 1.070 159 F HN 0.328 nan 8.300 nan 0.000 0.546 160 D N 0.649 121.025 120.400 -0.040 0.000 2.349 160 D HA 0.057 4.703 4.640 0.010 0.000 0.224 160 D C 1.568 177.897 176.300 0.048 0.000 1.029 160 D CA 0.507 54.548 54.000 0.069 0.000 0.879 160 D CB 0.148 40.946 40.800 -0.004 0.000 0.906 160 D HN 0.347 nan 8.370 nan 0.000 0.528 161 L N -0.658 120.571 121.223 0.010 0.000 2.607 161 L HA 0.258 4.604 4.340 0.010 0.000 0.228 161 L C 1.727 178.609 176.870 0.019 0.000 1.123 161 L CA 0.242 55.095 54.840 0.021 0.000 0.890 161 L CB -0.121 41.922 42.059 -0.028 0.000 1.103 161 L HN 0.042 nan 8.230 nan 0.000 0.468 162 G N -0.670 108.148 108.800 0.029 0.000 2.155 162 G HA2 -0.330 3.636 3.960 0.010 0.000 0.257 162 G HA3 -0.330 3.636 3.960 0.010 0.000 0.257 162 G C 1.211 176.112 174.900 0.002 0.000 0.983 162 G CA 0.460 45.575 45.100 0.025 0.000 0.676 162 G HN 0.484 nan 8.290 nan 0.000 0.528 163 G N -0.013 108.767 108.800 -0.032 0.000 2.418 163 G HA2 -0.114 3.852 3.960 0.010 0.000 0.217 163 G HA3 -0.114 3.852 3.960 0.010 0.000 0.217 163 G C 1.268 176.138 174.900 -0.049 0.000 1.158 163 G CA 1.593 46.654 45.100 -0.065 0.000 0.771 163 G HN 0.692 nan 8.290 nan 0.000 0.545 164 E N -0.080 120.093 120.200 -0.045 0.000 2.085 164 E HA -0.219 4.138 4.350 0.010 0.000 0.194 164 E C 2.562 179.179 176.600 0.027 0.000 0.994 164 E CA 1.332 57.731 56.400 -0.002 0.000 0.801 164 E CB -0.049 29.660 29.700 0.014 0.000 0.743 164 E HN 0.410 nan 8.360 nan 0.000 0.453 165 Q N 0.218 120.033 119.800 0.024 0.000 2.119 165 Q HA -0.119 4.227 4.340 0.010 0.000 0.201 165 Q C 2.090 178.108 176.000 0.029 0.000 0.972 165 Q CA 1.501 57.321 55.803 0.028 0.000 0.847 165 Q CB -0.252 28.502 28.738 0.026 0.000 0.903 165 Q HN 0.184 nan 8.270 nan 0.000 0.433 166 R N 0.206 120.721 120.500 0.024 0.000 2.081 166 R HA -0.107 4.240 4.340 0.010 0.000 0.235 166 R C 1.847 178.170 176.300 0.037 0.000 1.131 166 R CA 1.169 57.285 56.100 0.027 0.000 0.960 166 R CB -0.227 30.086 30.300 0.022 0.000 0.856 166 R HN 0.273 nan 8.270 nan 0.000 0.436 167 L N 0.340 121.590 121.223 0.045 0.000 2.156 167 L HA -0.092 4.255 4.340 0.010 0.000 0.208 167 L C 2.161 179.068 176.870 0.062 0.000 1.095 167 L CA 1.179 56.058 54.840 0.065 0.000 0.770 167 L CB -0.346 41.774 42.059 0.101 0.000 0.914 167 L HN 0.300 nan 8.230 nan 0.000 0.439 168 E N 0.091 120.324 120.200 0.055 0.000 2.204 168 E HA -0.182 4.175 4.350 0.010 0.000 0.195 168 E C 1.865 178.489 176.600 0.040 0.000 0.990 168 E CA 0.634 57.063 56.400 0.050 0.000 0.821 168 E CB 0.119 29.846 29.700 0.044 0.000 0.750 168 E HN 0.282 nan 8.360 nan 0.000 0.477 169 K N 0.604 121.026 120.400 0.036 0.000 2.362 169 K HA -0.111 4.215 4.320 0.010 0.000 0.200 169 K C 1.545 178.164 176.600 0.032 0.000 1.046 169 K CA 0.923 57.228 56.287 0.031 0.000 0.952 169 K CB -0.013 32.504 32.500 0.028 0.000 0.753 169 K HN 0.283 nan 8.250 nan 0.000 0.466 170 Q N -0.761 119.061 119.800 0.037 0.000 2.319 170 Q HA 0.131 4.478 4.340 0.010 0.000 0.202 170 Q C 0.355 176.377 176.000 0.036 0.000 0.896 170 Q CA 0.306 56.131 55.803 0.036 0.000 0.942 170 Q CB 0.743 29.505 28.738 0.040 0.000 1.083 170 Q HN 0.429 nan 8.270 nan 0.000 0.510 171 G N 1.250 110.073 108.800 0.039 0.000 2.137 171 G HA2 -0.197 3.770 3.960 0.010 0.000 0.237 171 G HA3 -0.197 3.770 3.960 0.010 0.000 0.237 171 G C -0.038 174.891 174.900 0.048 0.000 1.002 171 G CA -0.318 44.806 45.100 0.039 0.000 0.702 171 G HN 0.224 nan 8.290 nan 0.000 0.515 172 I N 1.473 122.079 120.570 0.060 0.000 2.353 172 I HA 0.394 4.571 4.170 0.010 0.000 0.293 172 I C 0.558 176.734 176.117 0.099 0.000 0.992 172 I CA -0.193 61.153 61.300 0.078 0.000 1.268 172 I CB 1.204 39.258 38.000 0.090 0.000 1.387 172 I HN -0.022 nan 8.210 nan 0.000 0.478 173 T N 5.305 119.927 114.554 0.113 0.000 2.749 173 T HA 0.328 4.684 4.350 0.010 0.000 0.287 173 T C 0.333 175.153 174.700 0.200 0.000 0.970 173 T CA -0.293 61.890 62.100 0.137 0.000 0.980 173 T CB 0.794 69.737 68.868 0.125 0.000 0.924 173 T HN 0.512 nan 8.240 nan 0.000 0.456 174 S N 2.699 118.537 115.700 0.230 0.000 2.508 174 S HA 0.489 4.966 4.470 0.010 0.000 0.284 174 S C -1.126 173.688 174.600 0.356 0.000 1.192 174 S CA -0.645 57.759 58.200 0.339 0.000 1.070 174 S CB 0.584 64.000 63.200 0.361 0.000 1.004 174 S HN 0.652 nan 8.310 nan 0.000 0.493 175 Y N 1.941 122.401 120.300 0.265 0.000 2.331 175 Y HA 0.578 5.133 4.550 0.009 0.000 0.334 175 Y C -0.695 175.346 175.900 0.234 0.000 0.960 175 Y CA -0.712 57.506 58.100 0.197 0.000 1.130 175 Y CB 1.112 39.678 38.460 0.178 0.000 1.164 175 Y HN 0.591 nan 8.280 nan 0.000 0.458 176 S N 6.393 121.829 115.700 -0.440 0.000 2.526 176 S HA 0.450 4.926 4.470 0.010 0.000 0.293 176 S C 0.545 174.807 174.600 -0.562 0.000 1.092 176 S CA -0.786 57.216 58.200 -0.330 0.000 0.980 176 S CB 1.641 64.791 63.200 -0.083 0.000 1.048 176 S HN 0.853 nan 8.310 nan 0.000 0.483 177 L N 1.307 122.300 121.223 -0.383 0.000 2.162 177 L HA 0.216 4.562 4.340 0.010 0.000 0.205 177 L C -0.186 176.553 176.870 -0.218 0.000 1.086 177 L CA 0.692 55.362 54.840 -0.283 0.000 0.778 177 L CB 0.090 42.059 42.059 -0.149 0.000 0.928 177 L HN 0.375 nan 8.230 nan 0.000 0.446 178 V N 1.416 121.189 119.914 -0.234 0.000 2.357 178 V HA 0.326 4.452 4.120 0.010 0.000 0.281 178 V C -2.443 173.398 176.094 -0.422 0.000 1.015 178 V CA -1.383 60.706 62.300 -0.351 0.000 0.827 178 V CB 1.385 32.979 31.823 -0.382 0.000 1.018 178 V HN -0.030 nan 8.190 nan 0.000 0.432 179 P HA 0.554 nan 4.420 nan 0.000 0.290 179 P C -1.345 175.787 177.300 -0.280 0.000 1.276 179 P CA -0.281 62.749 63.100 -0.118 0.000 0.808 179 P CB 1.346 33.107 31.700 0.101 0.000 0.966 180 F N 3.370 123.268 119.950 -0.086 0.000 2.578 180 F HA 0.470 5.003 4.527 0.009 0.000 0.311 180 F C -2.109 173.202 175.800 -0.815 0.000 1.094 180 F CA -2.236 55.612 58.000 -0.254 0.000 0.923 180 F CB 2.470 41.330 39.000 -0.234 0.000 1.230 180 F HN 0.192 nan 8.300 nan 0.000 0.450 181 P HA 0.596 nan 4.420 nan 0.000 0.280 181 P C -0.331 176.805 177.300 -0.274 0.000 1.272 181 P CA -0.199 62.567 63.100 -0.558 0.000 0.819 181 P CB 1.961 33.677 31.700 0.027 0.000 1.122 182 G N -0.822 107.867 108.800 -0.184 0.000 2.663 182 G HA2 -0.109 3.857 3.960 0.010 0.000 0.686 182 G HA3 -0.109 3.857 3.960 0.010 0.000 0.686 182 G C -0.948 173.924 174.900 -0.047 0.000 1.288 182 G CA -0.394 44.662 45.100 -0.073 0.000 0.836 182 G HN 0.926 nan 8.290 nan 0.000 0.584 183 H N 0.000 119.026 119.070 -0.074 0.000 2.539 183 H HA 0.000 4.563 4.556 0.011 0.000 0.296 183 H CA 0.000 56.015 56.048 -0.055 0.000 1.023 183 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 183 H HN 0.000 nan 8.280 nan 0.000 0.496