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 3qk8_1_E DATA FIRST_RESID 4 DATA SEQUENCE TYQDFPSLRF EPGEHGVLNL VLDSPGLNSV GPQMHRDLAD VWPVIDRDPD DATA SEQUENCE VRVVLVRGEG KAFSSGGSFE LIDETIGDYE GRIRIMREAR DLVLNLVNLD DATA SEQUENCE KPVVSAIRGP AVGAGLVVAL LADISVASAT AKIIDGHTKL GVAAGDHAAI DATA SEQUENCE CWPLLVGMAK AKYYLLTCET LSGEEAERIG LVSTCVDDDE VLPTATRLAE DATA SEQUENCE NLAQGAQNAI RWTKRSLNHW YRMFGPTFET SLGLEFLGFT GPDVQEGLAA DATA SEQUENCE HRQKRPARF 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.285 174.700 -0.692 0.000 1.109 4 T CA 0.000 61.792 62.100 -0.514 0.000 1.349 4 T CB 0.000 68.421 68.868 -0.745 0.000 0.612 5 Y N 1.792 121.963 120.300 -0.214 0.000 2.696 5 Y HA 0.511 5.061 4.550 -0.001 0.000 0.260 5 Y C 2.206 178.018 175.900 -0.146 0.000 1.165 5 Y CA -0.109 57.829 58.100 -0.270 0.000 1.189 5 Y CB -0.291 37.508 38.460 -1.101 0.000 1.180 5 Y HN 0.332 nan 8.280 nan 0.000 0.538 6 Q N 0.177 119.933 119.800 -0.073 0.000 2.291 6 Q HA -0.192 4.148 4.340 -0.001 0.000 0.205 6 Q C 1.416 177.326 176.000 -0.149 0.000 0.970 6 Q CA 1.960 57.720 55.803 -0.071 0.000 0.876 6 Q CB -0.481 28.205 28.738 -0.086 0.000 0.935 6 Q HN 0.489 nan 8.270 nan 0.000 0.455 7 D N -1.746 118.442 120.400 -0.353 0.000 2.363 7 D HA 0.063 4.702 4.640 -0.001 0.000 0.226 7 D C -0.727 175.071 176.300 -0.837 0.000 1.020 7 D CA 0.159 53.774 54.000 -0.643 0.000 0.892 7 D CB -0.079 40.185 40.800 -0.893 0.000 0.900 7 D HN 0.515 nan 8.370 nan 0.000 0.531 8 F N -0.098 119.895 119.950 0.072 0.000 2.523 8 F HA 0.332 4.859 4.527 -0.001 0.000 0.322 8 F C -1.655 174.248 175.800 0.172 0.000 1.361 8 F CA -1.961 56.124 58.000 0.143 0.000 1.151 8 F CB 1.451 40.612 39.000 0.268 0.000 1.391 8 F HN -0.112 nan 8.300 nan 0.000 0.566 9 P HA -0.077 nan 4.420 nan 0.000 0.233 9 P C 1.309 178.676 177.300 0.112 0.000 1.167 9 P CA 0.915 64.094 63.100 0.132 0.000 0.770 9 P CB 0.223 31.956 31.700 0.055 0.000 0.837 10 S N -1.470 114.294 115.700 0.107 0.000 2.558 10 S HA 0.111 4.581 4.470 -0.001 0.000 0.217 10 S C 0.747 175.344 174.600 -0.005 0.000 0.975 10 S CA -0.224 58.003 58.200 0.045 0.000 0.912 10 S CB -0.764 62.458 63.200 0.037 0.000 0.776 10 S HN 0.023 nan 8.310 nan 0.000 0.526 11 L N 1.639 122.867 121.223 0.009 0.000 2.334 11 L HA 0.563 4.903 4.340 -0.001 0.000 0.275 11 L C 0.238 176.931 176.870 -0.296 0.000 1.036 11 L CA -0.923 53.774 54.840 -0.238 0.000 0.807 11 L CB 1.395 43.176 42.059 -0.464 0.000 1.231 11 L HN 0.020 nan 8.230 nan 0.000 0.438 12 R N 1.923 122.166 120.500 -0.428 0.000 2.346 12 R HA 0.529 4.869 4.340 -0.001 0.000 0.311 12 R C -1.491 174.476 176.300 -0.555 0.000 0.983 12 R CA -0.327 55.589 56.100 -0.307 0.000 0.880 12 R CB 1.180 31.369 30.300 -0.185 0.000 1.100 12 R HN 0.308 nan 8.270 nan 0.000 0.453 13 F N 1.539 121.411 119.950 -0.129 0.000 2.500 13 F HA 0.309 4.835 4.527 -0.001 0.000 0.349 13 F C -0.107 175.624 175.800 -0.115 0.000 1.127 13 F CA -0.611 57.273 58.000 -0.193 0.000 0.998 13 F CB 1.742 40.567 39.000 -0.293 0.000 1.237 13 F HN 0.327 nan 8.300 nan 0.000 0.439 14 E N 4.500 124.709 120.200 0.016 0.000 2.216 14 E HA 0.351 4.701 4.350 -0.001 0.000 0.260 14 E C -2.640 173.965 176.600 0.009 0.000 0.880 14 E CA -2.236 54.172 56.400 0.012 0.000 0.765 14 E CB 2.072 31.760 29.700 -0.019 0.000 1.174 14 E HN 0.212 nan 8.360 nan 0.000 0.417 15 P HA 0.049 nan 4.420 nan 0.000 0.271 15 P C -0.150 177.149 177.300 -0.001 0.000 1.216 15 P CA 0.146 63.256 63.100 0.016 0.000 0.776 15 P CB 1.014 32.727 31.700 0.021 0.000 0.881 16 G N 1.798 110.597 108.800 -0.003 0.000 2.890 16 G HA2 0.326 4.286 3.960 -0.001 0.000 0.189 16 G HA3 0.326 4.286 3.960 -0.001 0.000 0.189 16 G C -0.691 174.184 174.900 -0.040 0.000 1.342 16 G CA -0.361 44.731 45.100 -0.014 0.000 1.026 16 G HN 0.324 nan 8.290 nan 0.000 0.579 17 E N 0.280 120.444 120.200 -0.061 0.000 2.277 17 E HA 0.278 4.627 4.350 -0.001 0.000 0.274 17 E C -0.285 176.258 176.600 -0.094 0.000 1.022 17 E CA -0.651 55.632 56.400 -0.195 0.000 0.853 17 E CB 0.743 30.268 29.700 -0.291 0.000 1.086 17 E HN 0.565 nan 8.360 nan 0.000 0.397 18 H N 0.806 119.880 119.070 0.007 0.000 2.899 18 H HA -0.202 4.353 4.556 -0.000 0.000 0.282 18 H C 0.998 176.331 175.328 0.008 0.000 1.198 18 H CA 1.034 57.084 56.048 0.005 0.000 1.140 18 H CB -1.519 28.244 29.762 0.001 0.000 1.317 18 H HN 0.930 nan 8.280 nan 0.000 0.375 19 G N -1.258 107.590 108.800 0.081 0.000 2.157 19 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.239 19 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.239 19 G C 0.299 175.237 174.900 0.063 0.000 0.982 19 G CA 0.147 45.286 45.100 0.066 0.000 0.650 19 G HN 0.463 nan 8.290 nan 0.000 0.527 20 V N 1.349 121.301 119.914 0.063 0.000 2.508 20 V HA 0.501 4.621 4.120 -0.001 0.000 0.281 20 V C 0.632 176.748 176.094 0.037 0.000 1.041 20 V CA -0.075 62.255 62.300 0.051 0.000 1.016 20 V CB 1.475 33.328 31.823 0.050 0.000 0.984 20 V HN 0.492 nan 8.190 nan 0.000 0.478 21 L N 6.047 127.292 121.223 0.036 0.000 2.265 21 L HA 0.496 4.836 4.340 -0.001 0.000 0.289 21 L C -0.017 176.849 176.870 -0.006 0.000 1.033 21 L CA 0.055 54.906 54.840 0.018 0.000 0.814 21 L CB 0.971 43.041 42.059 0.019 0.000 1.203 21 L HN 0.623 nan 8.230 nan 0.000 0.423 22 N N 4.785 123.470 118.700 -0.025 0.000 2.430 22 N HA 0.408 5.147 4.740 -0.001 0.000 0.265 22 N C -1.101 174.328 175.510 -0.135 0.000 1.100 22 N CA -0.263 52.754 53.050 -0.056 0.000 0.961 22 N CB 0.917 39.375 38.487 -0.049 0.000 1.075 22 N HN 0.483 nan 8.380 nan 0.000 0.478 23 L N 4.137 125.257 121.223 -0.173 0.000 2.298 23 L HA 0.510 4.849 4.340 -0.001 0.000 0.284 23 L C -1.263 175.431 176.870 -0.294 0.000 1.013 23 L CA -0.674 53.961 54.840 -0.342 0.000 0.824 23 L CB 1.120 42.981 42.059 -0.328 0.000 1.221 23 L HN 0.244 nan 8.230 nan 0.000 0.418 24 V N 6.086 125.792 119.914 -0.346 0.000 2.448 24 V HA 0.425 4.545 4.120 -0.001 0.000 0.295 24 V C -0.425 175.492 176.094 -0.295 0.000 1.025 24 V CA -0.703 61.432 62.300 -0.275 0.000 0.859 24 V CB 1.632 33.335 31.823 -0.201 0.000 0.988 24 V HN 0.455 nan 8.190 nan 0.000 0.431 25 L N 4.559 125.600 121.223 -0.304 0.000 2.261 25 L HA 0.550 4.889 4.340 -0.001 0.000 0.289 25 L C -0.108 176.643 176.870 -0.198 0.000 1.059 25 L CA 0.421 55.103 54.840 -0.263 0.000 0.816 25 L CB 0.588 42.451 42.059 -0.327 0.000 1.191 25 L HN 0.631 nan 8.230 nan 0.000 0.431 26 D N 2.370 122.685 120.400 -0.141 0.000 2.402 26 D HA 0.600 5.240 4.640 -0.001 0.000 0.252 26 D C -1.041 175.219 176.300 -0.067 0.000 1.294 26 D CA -0.035 53.906 54.000 -0.098 0.000 0.948 26 D CB 1.298 42.043 40.800 -0.091 0.000 1.202 26 D HN 0.506 nan 8.370 nan 0.000 0.561 27 S N 2.216 117.886 115.700 -0.051 0.000 2.611 27 S HA 0.732 5.202 4.470 -0.001 0.000 0.268 27 S C -3.002 171.589 174.600 -0.016 0.000 1.156 27 S CA -1.269 56.911 58.200 -0.032 0.000 0.817 27 S CB 1.508 64.687 63.200 -0.035 0.000 1.122 27 S HN 0.086 nan 8.310 nan 0.000 0.466 28 P HA 0.425 nan 4.420 nan 0.000 0.270 28 P C 0.747 178.065 177.300 0.029 0.000 1.223 28 P CA 1.297 64.406 63.100 0.014 0.000 0.785 28 P CB 0.064 31.775 31.700 0.019 0.000 0.923 29 G N 1.310 110.139 108.800 0.048 0.000 2.272 29 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.280 29 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.280 29 G C 0.224 175.160 174.900 0.060 0.000 1.067 29 G CA 0.021 45.163 45.100 0.070 0.000 0.902 29 G HN 0.650 nan 8.290 nan 0.000 0.500 30 L N -1.766 119.481 121.223 0.040 0.000 3.533 30 L HA -0.238 4.102 4.340 -0.001 0.000 0.477 30 L C 0.774 177.659 176.870 0.025 0.000 1.306 30 L CA 0.593 55.453 54.840 0.034 0.000 0.850 30 L CB -1.766 40.322 42.059 0.050 0.000 1.654 30 L HN 0.761 nan 8.230 nan 0.000 0.863 31 N N -1.378 117.323 118.700 0.001 0.000 2.738 31 N HA -0.147 4.592 4.740 -0.001 0.000 0.249 31 N C 0.645 176.156 175.510 0.002 0.000 1.047 31 N CA 1.346 54.382 53.050 -0.025 0.000 0.707 31 N CB -1.002 37.439 38.487 -0.076 0.000 0.937 31 N HN 0.872 nan 8.380 nan 0.000 0.545 32 S N -1.845 113.866 115.700 0.019 0.000 2.573 32 S HA 0.316 4.786 4.470 -0.001 0.000 0.277 32 S C 0.574 175.181 174.600 0.012 0.000 1.346 32 S CA -0.580 57.636 58.200 0.027 0.000 1.034 32 S CB 1.661 64.876 63.200 0.024 0.000 0.879 32 S HN 0.133 nan 8.310 nan 0.000 0.528 33 V N 3.285 123.219 119.914 0.033 0.000 2.318 33 V HA 0.592 4.712 4.120 -0.001 0.000 0.271 33 V C 1.108 177.216 176.094 0.024 0.000 1.030 33 V CA -0.062 62.271 62.300 0.055 0.000 0.844 33 V CB 0.284 32.185 31.823 0.130 0.000 1.015 33 V HN 1.111 nan 8.190 nan 0.000 0.460 34 G N 5.142 113.941 108.800 -0.002 0.000 2.557 34 G HA2 0.500 4.459 3.960 -0.001 0.000 0.302 34 G HA3 0.500 4.459 3.960 -0.001 0.000 0.302 34 G C -1.841 173.062 174.900 0.006 0.000 1.311 34 G CA -1.288 43.782 45.100 -0.049 0.000 1.030 34 G HN 0.505 nan 8.290 nan 0.000 0.509 35 P HA -0.173 nan 4.420 nan 0.000 0.215 35 P C 1.760 179.102 177.300 0.071 0.000 1.157 35 P CA 1.471 64.580 63.100 0.015 0.000 0.874 35 P CB 0.250 31.936 31.700 -0.024 0.000 0.790 36 Q N -0.889 118.936 119.800 0.042 0.000 2.050 36 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 36 Q C 2.188 178.240 176.000 0.086 0.000 0.980 36 Q CA 1.672 57.510 55.803 0.058 0.000 0.840 36 Q CB -1.041 27.718 28.738 0.034 0.000 0.898 36 Q HN 0.120 nan 8.270 nan 0.000 0.424 37 M N -0.873 118.772 119.600 0.075 0.000 2.159 37 M HA -0.218 4.261 4.480 -0.001 0.000 0.263 37 M C 2.083 178.450 176.300 0.111 0.000 1.063 37 M CA 1.746 57.090 55.300 0.074 0.000 1.110 37 M CB -0.310 32.315 32.600 0.041 0.000 1.374 37 M HN 0.449 nan 8.290 nan 0.000 0.411 38 H N 0.089 119.191 119.070 0.053 0.000 2.353 38 H HA -0.174 4.381 4.556 -0.001 0.000 0.300 38 H C 2.191 177.580 175.328 0.101 0.000 1.090 38 H CA 1.727 57.823 56.048 0.081 0.000 1.327 38 H CB -0.062 29.743 29.762 0.071 0.000 1.383 38 H HN 0.324 nan 8.280 nan 0.000 0.508 39 R N 0.848 121.438 120.500 0.150 0.000 2.081 39 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 39 R C 1.420 177.798 176.300 0.130 0.000 1.131 39 R CA 1.698 57.868 56.100 0.116 0.000 0.960 39 R CB -0.336 30.038 30.300 0.123 0.000 0.856 39 R HN 0.398 nan 8.270 nan 0.000 0.436 40 D N 0.798 121.294 120.400 0.160 0.000 2.117 40 D HA -0.116 4.524 4.640 -0.001 0.000 0.198 40 D C 2.100 178.431 176.300 0.051 0.000 0.982 40 D CA 0.869 55.032 54.000 0.272 0.000 0.828 40 D CB -0.230 40.737 40.800 0.278 0.000 0.967 40 D HN 0.233 nan 8.370 nan 0.000 0.464 41 L N 0.672 121.892 121.223 -0.005 0.000 2.083 41 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 41 L C 2.506 179.426 176.870 0.083 0.000 1.083 41 L CA 1.035 55.860 54.840 -0.024 0.000 0.752 41 L CB -0.390 41.705 42.059 0.060 0.000 0.899 41 L HN -0.018 nan 8.230 nan 0.000 0.433 42 A N -0.251 122.601 122.820 0.053 0.000 1.883 42 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 42 A C 1.766 179.458 177.584 0.179 0.000 1.186 42 A CA 2.149 54.257 52.037 0.119 0.000 0.624 42 A CB -0.362 18.659 19.000 0.036 0.000 0.822 42 A HN 0.370 nan 8.150 nan 0.000 0.444 43 D N -1.402 119.074 120.400 0.127 0.000 2.369 43 D HA 0.106 4.745 4.640 -0.001 0.000 0.211 43 D C 1.573 177.883 176.300 0.017 0.000 1.077 43 D CA 0.322 54.433 54.000 0.186 0.000 0.842 43 D CB 0.462 41.450 40.800 0.314 0.000 0.947 43 D HN 0.176 nan 8.370 nan 0.000 0.509 44 V N -0.467 119.152 119.914 -0.491 0.000 2.667 44 V HA -0.148 3.971 4.120 -0.001 0.000 0.252 44 V C 1.438 177.180 176.094 -0.587 0.000 1.065 44 V CA 1.324 62.982 62.300 -1.071 0.000 1.083 44 V CB -0.302 30.735 31.823 -1.310 0.000 0.692 44 V HN 0.199 nan 8.190 nan 0.000 0.468 45 W N 0.524 121.778 121.300 -0.076 0.000 2.381 45 W HA -0.008 4.652 4.660 -0.001 0.000 0.301 45 W C -0.060 176.478 176.519 0.032 0.000 1.205 45 W CA 1.285 58.625 57.345 -0.010 0.000 1.285 45 W CB -2.069 27.393 29.460 0.003 0.000 1.133 45 W HN 0.320 nan 8.180 nan 0.000 0.521 46 P HA -0.144 nan 4.420 nan 0.000 0.218 46 P C 1.631 179.006 177.300 0.125 0.000 1.149 46 P CA 1.474 64.674 63.100 0.167 0.000 0.817 46 P CB -0.134 31.655 31.700 0.150 0.000 0.785 47 V N -0.339 119.637 119.914 0.103 0.000 2.358 47 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 47 V C 2.341 178.496 176.094 0.101 0.000 1.047 47 V CA 1.546 63.895 62.300 0.081 0.000 1.035 47 V CB -1.073 30.817 31.823 0.112 0.000 0.658 47 V HN 0.058 nan 8.190 nan 0.000 0.452 48 I N 0.153 120.817 120.570 0.156 0.000 2.226 48 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 48 I C 2.293 178.505 176.117 0.158 0.000 1.100 48 I CA 1.656 63.078 61.300 0.203 0.000 1.374 48 I CB -0.412 37.685 38.000 0.161 0.000 1.057 48 I HN 0.298 nan 8.210 nan 0.000 0.413 49 D N 0.794 121.285 120.400 0.152 0.000 2.218 49 D HA -0.122 4.517 4.640 -0.001 0.000 0.204 49 D C 2.164 178.518 176.300 0.090 0.000 0.976 49 D CA 1.067 55.142 54.000 0.126 0.000 0.853 49 D CB 0.057 40.939 40.800 0.136 0.000 0.939 49 D HN 0.259 nan 8.370 nan 0.000 0.481 50 R N -0.061 120.484 120.500 0.076 0.000 2.300 50 R HA 0.045 4.385 4.340 -0.001 0.000 0.199 50 R C 0.131 176.447 176.300 0.028 0.000 0.920 50 R CA -0.118 56.010 56.100 0.047 0.000 1.046 50 R CB 0.349 30.669 30.300 0.033 0.000 0.984 50 R HN 0.002 nan 8.270 nan 0.000 0.493 51 D N 2.164 122.589 120.400 0.041 0.000 2.336 51 D HA 0.040 4.679 4.640 -0.001 0.000 0.249 51 D C -1.422 174.903 176.300 0.042 0.000 1.213 51 D CA -2.366 51.651 54.000 0.029 0.000 0.870 51 D CB 1.432 42.281 40.800 0.082 0.000 1.076 51 D HN -0.032 nan 8.370 nan 0.000 0.483 52 P HA -0.069 nan 4.420 nan 0.000 0.225 52 P C 0.204 177.522 177.300 0.030 0.000 1.148 52 P CA 0.617 63.730 63.100 0.022 0.000 0.779 52 P CB 0.539 32.246 31.700 0.011 0.000 0.780 53 D N -0.618 119.806 120.400 0.040 0.000 2.339 53 D HA 0.073 4.713 4.640 -0.001 0.000 0.217 53 D C 0.367 176.705 176.300 0.063 0.000 1.050 53 D CA 0.293 54.321 54.000 0.047 0.000 0.856 53 D CB 0.565 41.393 40.800 0.046 0.000 0.922 53 D HN 0.078 nan 8.370 nan 0.000 0.518 54 V N 0.903 120.863 119.914 0.076 0.000 2.459 54 V HA 0.327 4.446 4.120 -0.001 0.000 0.295 54 V C 1.100 177.233 176.094 0.066 0.000 1.029 54 V CA -0.551 61.799 62.300 0.083 0.000 0.874 54 V CB 2.518 34.411 31.823 0.118 0.000 0.985 54 V HN -0.153 nan 8.190 nan 0.000 0.438 55 R N 2.617 123.151 120.500 0.057 0.000 2.221 55 R HA 0.421 4.760 4.340 -0.001 0.000 0.195 55 R C -0.530 175.797 176.300 0.045 0.000 0.956 55 R CA 0.426 56.550 56.100 0.041 0.000 1.064 55 R CB 1.044 31.362 30.300 0.031 0.000 1.049 55 R HN 0.530 nan 8.270 nan 0.000 0.534 56 V N 1.119 121.068 119.914 0.057 0.000 2.932 56 V HA 0.297 4.417 4.120 -0.001 0.000 0.307 56 V C -0.734 175.405 176.094 0.075 0.000 1.147 56 V CA -0.959 61.377 62.300 0.059 0.000 0.951 56 V CB 2.646 34.496 31.823 0.044 0.000 1.031 56 V HN -0.223 nan 8.190 nan 0.000 0.426 57 V N 4.716 124.689 119.914 0.098 0.000 2.427 57 V HA 0.529 4.649 4.120 -0.001 0.000 0.286 57 V C -0.539 175.611 176.094 0.093 0.000 1.034 57 V CA -0.559 61.809 62.300 0.113 0.000 0.893 57 V CB 1.611 33.567 31.823 0.221 0.000 0.982 57 V HN 0.641 nan 8.190 nan 0.000 0.452 58 L N 6.522 127.783 121.223 0.064 0.000 2.316 58 L HA 0.670 5.010 4.340 -0.001 0.000 0.280 58 L C -0.566 176.336 176.870 0.053 0.000 1.006 58 L CA -0.074 54.800 54.840 0.057 0.000 0.836 58 L CB 1.522 43.602 42.059 0.035 0.000 1.221 58 L HN 0.497 nan 8.230 nan 0.000 0.418 59 V N 7.294 127.272 119.914 0.106 0.000 2.483 59 V HA 0.847 4.966 4.120 -0.001 0.000 0.295 59 V C -0.467 175.714 176.094 0.146 0.000 1.035 59 V CA -0.307 62.059 62.300 0.109 0.000 0.896 59 V CB 1.473 33.433 31.823 0.230 0.000 0.986 59 V HN 1.017 nan 8.190 nan 0.000 0.447 60 R N 4.273 124.736 120.500 -0.061 0.000 2.752 60 R HA 0.746 5.086 4.340 -0.001 0.000 0.271 60 R C -0.324 175.704 176.300 -0.454 0.000 1.026 60 R CA -0.557 55.461 56.100 -0.137 0.000 0.901 60 R CB 1.404 31.694 30.300 -0.017 0.000 1.243 60 R HN 0.826 nan 8.270 nan 0.000 0.463 61 G N 0.364 108.881 108.800 -0.472 0.000 2.476 61 G HA2 0.309 4.268 3.960 -0.001 0.000 0.286 61 G HA3 0.309 4.268 3.960 -0.001 0.000 0.286 61 G C -0.840 173.955 174.900 -0.174 0.000 1.177 61 G CA -0.441 44.438 45.100 -0.368 0.000 0.870 61 G HN 0.662 nan 8.290 nan 0.000 0.528 62 E N 0.270 120.385 120.200 -0.143 0.000 2.360 62 E HA 0.464 4.813 4.350 -0.001 0.000 0.269 62 E C 1.086 177.655 176.600 -0.052 0.000 1.022 62 E CA 1.184 57.532 56.400 -0.086 0.000 0.887 62 E CB 0.303 29.957 29.700 -0.078 0.000 0.990 62 E HN 1.372 nan 8.360 nan 0.000 0.426 63 G N 3.150 111.931 108.800 -0.033 0.000 2.525 63 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.248 63 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.248 63 G C 0.146 175.045 174.900 -0.001 0.000 1.238 63 G CA 0.227 45.319 45.100 -0.014 0.000 0.926 63 G HN 0.971 nan 8.290 nan 0.000 0.574 64 K N -0.447 119.959 120.400 0.009 0.000 2.969 64 K HA 0.886 5.206 4.320 -0.001 0.000 0.222 64 K C 0.344 176.967 176.600 0.038 0.000 1.172 64 K CA 1.386 57.687 56.287 0.023 0.000 1.192 64 K CB 0.266 32.777 32.500 0.020 0.000 1.111 64 K HN 2.404 nan 8.250 nan 0.000 0.457 65 A N -0.476 122.368 122.820 0.040 0.000 2.488 65 A HA 0.690 5.010 4.320 -0.001 0.000 0.295 65 A C -0.024 177.606 177.584 0.077 0.000 1.045 65 A CA -0.533 51.545 52.037 0.067 0.000 0.703 65 A CB 0.642 19.670 19.000 0.047 0.000 1.271 65 A HN 0.305 nan 8.150 nan 0.000 0.400 66 F N 2.314 122.269 119.950 0.009 0.000 2.092 66 F HA 0.416 4.942 4.527 -0.001 0.000 0.286 66 F C 1.037 176.845 175.800 0.014 0.000 1.116 66 F CA 1.878 59.882 58.000 0.007 0.000 1.185 66 F CB 0.276 39.280 39.000 0.006 0.000 1.034 66 F HN 0.681 nan 8.300 nan 0.000 0.479 67 S N -1.411 114.464 115.700 0.292 0.000 2.548 67 S HA 0.265 4.735 4.470 -0.001 0.000 0.278 67 S C 0.203 174.900 174.600 0.162 0.000 1.150 67 S CA -0.163 58.139 58.200 0.170 0.000 0.907 67 S CB 0.988 64.311 63.200 0.206 0.000 1.108 67 S HN 0.343 nan 8.310 nan 0.000 0.459 68 S N 2.481 118.251 115.700 0.116 0.000 2.607 68 S HA 0.515 4.985 4.470 -0.001 0.000 0.224 68 S C 1.247 175.917 174.600 0.116 0.000 0.969 68 S CA 0.586 58.859 58.200 0.121 0.000 0.927 68 S CB -0.802 62.469 63.200 0.119 0.000 0.772 68 S HN 2.115 nan 8.310 nan 0.000 0.533 69 G N 0.104 108.968 108.800 0.108 0.000 2.526 69 G HA2 0.253 4.213 3.960 -0.001 0.000 0.250 69 G HA3 0.253 4.213 3.960 -0.001 0.000 0.250 69 G C 0.033 174.971 174.900 0.062 0.000 1.289 69 G CA -0.592 44.560 45.100 0.087 0.000 0.947 69 G HN 1.093 nan 8.290 nan 0.000 0.517 70 G N 0.121 108.946 108.800 0.043 0.000 2.321 70 G HA2 0.554 4.513 3.960 -0.001 0.000 0.237 70 G HA3 0.554 4.513 3.960 -0.001 0.000 0.237 70 G C 0.923 175.805 174.900 -0.031 0.000 1.282 70 G CA 1.477 46.582 45.100 0.007 0.000 0.886 70 G HN 2.099 nan 8.290 nan 0.000 0.528 71 S N 1.403 117.066 115.700 -0.062 0.000 2.614 71 S HA 0.306 4.776 4.470 -0.001 0.000 0.265 71 S C 1.233 175.759 174.600 -0.124 0.000 1.303 71 S CA 0.024 58.159 58.200 -0.109 0.000 1.000 71 S CB 0.693 63.758 63.200 -0.226 0.000 0.935 71 S HN 0.971 nan 8.310 nan 0.000 0.551 72 F N 0.146 120.075 119.950 -0.034 0.000 2.269 72 F HA 0.078 4.604 4.527 -0.001 0.000 0.301 72 F C 1.740 177.516 175.800 -0.040 0.000 1.082 72 F CA 1.072 59.049 58.000 -0.039 0.000 1.360 72 F CB -1.052 37.944 39.000 -0.007 0.000 1.041 72 F HN 0.554 nan 8.300 nan 0.000 0.512 73 E N 1.178 120.950 120.200 -0.712 0.000 2.077 73 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 73 E C 2.039 178.514 176.600 -0.207 0.000 0.989 73 E CA 1.305 57.457 56.400 -0.413 0.000 0.800 73 E CB -0.581 28.824 29.700 -0.491 0.000 0.746 73 E HN 0.448 nan 8.360 nan 0.000 0.452 74 L N 0.543 121.638 121.223 -0.212 0.000 2.017 74 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 74 L C 1.836 178.579 176.870 -0.212 0.000 1.073 74 L CA 1.539 56.265 54.840 -0.190 0.000 0.745 74 L CB -0.260 41.688 42.059 -0.185 0.000 0.894 74 L HN 0.137 nan 8.230 nan 0.000 0.432 75 I N -0.402 120.067 120.570 -0.168 0.000 2.252 75 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 75 I C 2.178 178.213 176.117 -0.136 0.000 1.102 75 I CA 1.129 62.318 61.300 -0.186 0.000 1.385 75 I CB -1.630 36.340 38.000 -0.050 0.000 1.064 75 I HN 0.292 nan 8.210 nan 0.000 0.414 76 D N 0.727 121.105 120.400 -0.036 0.000 2.123 76 D HA -0.236 4.404 4.640 -0.001 0.000 0.196 76 D C 2.122 178.396 176.300 -0.043 0.000 0.992 76 D CA 1.265 55.268 54.000 0.004 0.000 0.833 76 D CB -0.117 40.726 40.800 0.072 0.000 0.954 76 D HN 0.468 nan 8.370 nan 0.000 0.455 77 E N -0.082 120.069 120.200 -0.083 0.000 2.072 77 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 77 E C 1.978 178.510 176.600 -0.113 0.000 0.985 77 E CA 1.744 58.095 56.400 -0.080 0.000 0.801 77 E CB 0.072 29.721 29.700 -0.084 0.000 0.750 77 E HN 0.352 nan 8.360 nan 0.000 0.452 78 T N -0.868 113.551 114.554 -0.226 0.000 2.821 78 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 78 T C 1.961 176.535 174.700 -0.211 0.000 1.046 78 T CA 1.208 63.108 62.100 -0.334 0.000 1.139 78 T CB -0.367 67.984 68.868 -0.863 0.000 0.871 78 T HN 0.167 nan 8.240 nan 0.000 0.454 79 I N 1.273 121.758 120.570 -0.141 0.000 2.353 79 I HA 0.101 4.271 4.170 -0.001 0.000 0.248 79 I C 2.845 178.983 176.117 0.035 0.000 1.119 79 I CA 1.269 62.576 61.300 0.012 0.000 1.417 79 I CB -0.410 37.620 38.000 0.050 0.000 1.078 79 I HN 0.479 nan 8.210 nan 0.000 0.421 80 G N -0.724 108.084 108.800 0.014 0.000 2.838 80 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.210 80 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.210 80 G C -0.243 174.686 174.900 0.048 0.000 1.153 80 G CA 0.088 45.209 45.100 0.035 0.000 0.778 80 G HN 0.307 nan 8.290 nan 0.000 0.539 81 D N -2.365 118.062 120.400 0.046 0.000 2.970 81 D HA 0.305 4.945 4.640 -0.001 0.000 0.230 81 D C 0.300 176.654 176.300 0.090 0.000 1.276 81 D CA -0.833 53.209 54.000 0.070 0.000 0.910 81 D CB 1.289 42.114 40.800 0.043 0.000 1.590 81 D HN -0.100 nan 8.370 nan 0.000 0.551 82 Y N 3.305 123.625 120.300 0.034 0.000 2.114 82 Y HA -0.150 4.400 4.550 -0.001 0.000 0.284 82 Y C 1.711 177.635 175.900 0.041 0.000 1.143 82 Y CA 1.729 59.855 58.100 0.044 0.000 1.135 82 Y CB 0.302 38.785 38.460 0.037 0.000 0.980 82 Y HN 0.475 nan 8.280 nan 0.000 0.499 83 E N -0.336 119.934 120.200 0.117 0.000 2.077 83 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 83 E C 2.458 179.035 176.600 -0.038 0.000 0.989 83 E CA 1.145 57.566 56.400 0.035 0.000 0.800 83 E CB -0.999 28.756 29.700 0.091 0.000 0.746 83 E HN 0.618 nan 8.360 nan 0.000 0.452 84 G N 1.483 110.274 108.800 -0.016 0.000 2.418 84 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.217 84 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.217 84 G C 1.684 176.557 174.900 -0.046 0.000 1.158 84 G CA 0.797 45.882 45.100 -0.025 0.000 0.771 84 G HN 0.209 nan 8.290 nan 0.000 0.545 85 R N -0.052 120.409 120.500 -0.065 0.000 2.083 85 R HA -0.086 4.253 4.340 -0.001 0.000 0.237 85 R C 2.399 178.670 176.300 -0.048 0.000 1.137 85 R CA 1.454 57.542 56.100 -0.020 0.000 0.951 85 R CB -0.262 30.024 30.300 -0.022 0.000 0.851 85 R HN 0.288 nan 8.270 nan 0.000 0.434 86 I N 0.963 121.407 120.570 -0.209 0.000 2.315 86 I HA -0.204 3.966 4.170 -0.001 0.000 0.248 86 I C 2.565 178.597 176.117 -0.141 0.000 1.117 86 I CA 1.148 62.312 61.300 -0.226 0.000 1.404 86 I CB -1.247 36.580 38.000 -0.289 0.000 1.071 86 I HN 0.317 nan 8.210 nan 0.000 0.419 87 R N 1.205 121.657 120.500 -0.080 0.000 2.073 87 R HA -0.138 4.202 4.340 -0.001 0.000 0.234 87 R C 2.372 178.675 176.300 0.006 0.000 1.134 87 R CA 1.440 57.525 56.100 -0.025 0.000 0.952 87 R CB -0.192 30.110 30.300 0.002 0.000 0.850 87 R HN 0.249 nan 8.270 nan 0.000 0.433 88 I N 0.603 121.183 120.570 0.018 0.000 2.286 88 I HA -0.309 3.860 4.170 -0.001 0.000 0.248 88 I C 2.710 178.849 176.117 0.036 0.000 1.115 88 I CA 1.188 62.542 61.300 0.089 0.000 1.392 88 I CB -0.178 37.843 38.000 0.035 0.000 1.065 88 I HN 0.342 nan 8.210 nan 0.000 0.418 89 M N 0.321 119.729 119.600 -0.320 0.000 2.086 89 M HA -0.221 4.258 4.480 -0.001 0.000 0.261 89 M C 2.536 178.641 176.300 -0.325 0.000 1.067 89 M CA 1.634 56.420 55.300 -0.857 0.000 1.116 89 M CB -0.209 31.754 32.600 -1.061 0.000 1.348 89 M HN 0.072 nan 8.290 nan 0.000 0.407 90 R N 0.854 121.254 120.500 -0.167 0.000 2.091 90 R HA -0.175 4.165 4.340 -0.001 0.000 0.238 90 R C 1.611 177.925 176.300 0.023 0.000 1.136 90 R CA 2.205 58.271 56.100 -0.056 0.000 0.959 90 R CB -0.688 29.595 30.300 -0.029 0.000 0.856 90 R HN 0.578 nan 8.270 nan 0.000 0.437 91 E N -0.232 120.012 120.200 0.074 0.000 2.077 91 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 91 E C 1.964 178.613 176.600 0.083 0.000 0.989 91 E CA 1.344 57.800 56.400 0.093 0.000 0.800 91 E CB -0.161 29.641 29.700 0.169 0.000 0.746 91 E HN 0.435 nan 8.360 nan 0.000 0.452 92 A N 1.510 124.473 122.820 0.239 0.000 1.933 92 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 92 A C 2.107 179.857 177.584 0.277 0.000 1.175 92 A CA 1.438 53.654 52.037 0.299 0.000 0.628 92 A CB -0.421 18.826 19.000 0.412 0.000 0.814 92 A HN 0.082 nan 8.150 nan 0.000 0.444 93 R N -0.400 120.215 120.500 0.191 0.000 2.070 93 R HA -0.164 4.175 4.340 -0.001 0.000 0.233 93 R C 1.276 177.729 176.300 0.255 0.000 1.137 93 R CA 1.930 58.192 56.100 0.270 0.000 0.945 93 R CB -0.357 29.993 30.300 0.083 0.000 0.845 93 R HN 0.398 nan 8.270 nan 0.000 0.430 94 D N 0.678 121.169 120.400 0.153 0.000 2.183 94 D HA -0.131 4.508 4.640 -0.001 0.000 0.203 94 D C 1.803 178.181 176.300 0.131 0.000 0.969 94 D CA 0.506 54.585 54.000 0.133 0.000 0.842 94 D CB -0.182 40.687 40.800 0.114 0.000 0.957 94 D HN 0.146 nan 8.370 nan 0.000 0.484 95 L N 0.654 121.948 121.223 0.118 0.000 1.990 95 L HA -0.189 4.151 4.340 -0.001 0.000 0.213 95 L C 2.155 179.025 176.870 0.000 0.000 1.072 95 L CA 1.617 56.522 54.840 0.109 0.000 0.755 95 L CB -0.743 41.362 42.059 0.076 0.000 0.889 95 L HN -0.094 nan 8.230 nan 0.000 0.432 96 V N -0.336 119.565 119.914 -0.022 0.000 2.261 96 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 96 V C 2.586 178.591 176.094 -0.148 0.000 1.047 96 V CA 2.133 64.315 62.300 -0.196 0.000 1.015 96 V CB -0.555 30.943 31.823 -0.542 0.000 0.642 96 V HN 0.471 nan 8.190 nan 0.000 0.446 97 L N 0.022 121.233 121.223 -0.021 0.000 2.109 97 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 97 L C 2.413 179.301 176.870 0.029 0.000 1.086 97 L CA 1.240 56.097 54.840 0.030 0.000 0.760 97 L CB -0.746 41.381 42.059 0.112 0.000 0.910 97 L HN 0.363 nan 8.230 nan 0.000 0.437 98 N N 0.272 119.002 118.700 0.050 0.000 2.223 98 N HA -0.129 4.611 4.740 -0.001 0.000 0.185 98 N C 1.945 177.431 175.510 -0.039 0.000 1.016 98 N CA 1.088 54.190 53.050 0.086 0.000 0.863 98 N CB -0.203 38.418 38.487 0.223 0.000 0.983 98 N HN 0.282 nan 8.380 nan 0.000 0.429 99 L N 0.155 121.222 121.223 -0.260 0.000 2.027 99 L HA -0.082 4.257 4.340 -0.001 0.000 0.206 99 L C 2.015 178.759 176.870 -0.209 0.000 1.074 99 L CA 0.707 55.258 54.840 -0.481 0.000 0.745 99 L CB -0.207 41.473 42.059 -0.631 0.000 0.898 99 L HN -0.037 nan 8.230 nan 0.000 0.433 100 V N -0.032 119.821 119.914 -0.102 0.000 2.490 100 V HA -0.237 3.882 4.120 -0.001 0.000 0.250 100 V C 1.637 177.765 176.094 0.056 0.000 1.061 100 V CA 1.464 63.778 62.300 0.022 0.000 1.064 100 V CB -0.597 31.264 31.823 0.064 0.000 0.670 100 V HN 0.504 nan 8.190 nan 0.000 0.461 101 N N 0.090 118.819 118.700 0.047 0.000 2.383 101 N HA 0.104 4.844 4.740 -0.001 0.000 0.192 101 N C 0.276 175.837 175.510 0.084 0.000 1.141 101 N CA 0.028 53.127 53.050 0.083 0.000 0.851 101 N CB 0.262 38.804 38.487 0.092 0.000 0.976 101 N HN 0.347 nan 8.380 nan 0.000 0.465 102 L N 1.389 122.644 121.223 0.055 0.000 2.319 102 L HA 0.136 4.476 4.340 -0.001 0.000 0.280 102 L C 0.892 177.805 176.870 0.073 0.000 1.099 102 L CA 0.256 55.143 54.840 0.079 0.000 0.828 102 L CB 0.806 42.896 42.059 0.052 0.000 1.150 102 L HN -0.134 nan 8.230 nan 0.000 0.442 103 D N 2.756 123.212 120.400 0.094 0.000 2.213 103 D HA -0.013 4.626 4.640 -0.001 0.000 0.205 103 D C 0.305 176.638 176.300 0.055 0.000 0.961 103 D CA 0.919 54.971 54.000 0.086 0.000 0.853 103 D CB 0.205 41.070 40.800 0.109 0.000 0.967 103 D HN 0.503 nan 8.370 nan 0.000 0.496 104 K N 1.707 122.146 120.400 0.065 0.000 2.355 104 K HA 0.154 4.474 4.320 -0.001 0.000 0.270 104 K C -2.339 174.290 176.600 0.047 0.000 1.003 104 K CA -1.182 55.137 56.287 0.054 0.000 0.957 104 K CB 0.572 33.121 32.500 0.081 0.000 0.939 104 K HN 0.028 nan 8.250 nan 0.000 0.482 105 P HA 0.118 nan 4.420 nan 0.000 0.277 105 P C -0.902 176.421 177.300 0.039 0.000 1.240 105 P CA -0.412 62.699 63.100 0.018 0.000 0.798 105 P CB 0.963 32.665 31.700 0.003 0.000 0.979 106 V N 2.859 122.783 119.914 0.018 0.000 2.487 106 V HA 0.319 4.439 4.120 -0.001 0.000 0.298 106 V C 0.102 176.206 176.094 0.018 0.000 1.028 106 V CA -0.727 61.594 62.300 0.036 0.000 0.860 106 V CB 2.149 33.962 31.823 -0.016 0.000 0.991 106 V HN 0.249 nan 8.190 nan 0.000 0.427 107 V N 3.913 123.850 119.914 0.039 0.000 2.448 107 V HA 0.590 4.710 4.120 -0.001 0.000 0.295 107 V C 0.210 176.336 176.094 0.054 0.000 1.025 107 V CA -0.418 61.898 62.300 0.026 0.000 0.859 107 V CB 2.125 33.963 31.823 0.024 0.000 0.988 107 V HN 1.003 nan 8.190 nan 0.000 0.431 108 S N 3.416 119.137 115.700 0.036 0.000 2.525 108 S HA 0.855 5.324 4.470 -0.001 0.000 0.290 108 S C -0.224 174.416 174.600 0.067 0.000 1.152 108 S CA -0.426 57.823 58.200 0.082 0.000 1.072 108 S CB 1.904 65.097 63.200 -0.012 0.000 1.027 108 S HN 1.229 nan 8.310 nan 0.000 0.500 109 A N 3.604 126.518 122.820 0.156 0.000 2.328 109 A HA 0.644 4.963 4.320 -0.001 0.000 0.318 109 A C -0.354 177.349 177.584 0.199 0.000 1.347 109 A CA -0.800 51.309 52.037 0.120 0.000 0.842 109 A CB -0.243 18.813 19.000 0.093 0.000 1.148 109 A HN 0.876 nan 8.150 nan 0.000 0.499 110 I N 2.846 123.469 120.570 0.088 0.000 2.307 110 I HA 0.391 4.561 4.170 -0.001 0.000 0.289 110 I C 0.228 176.391 176.117 0.077 0.000 1.021 110 I CA -0.180 61.164 61.300 0.074 0.000 1.224 110 I CB 1.024 38.944 38.000 -0.133 0.000 1.376 110 I HN 0.598 nan 8.210 nan 0.000 0.470 111 R N 3.947 124.528 120.500 0.135 0.000 2.740 111 R HA 0.715 5.054 4.340 -0.001 0.000 0.282 111 R C 0.484 176.839 176.300 0.092 0.000 0.969 111 R CA -0.436 55.714 56.100 0.083 0.000 0.918 111 R CB 2.035 32.376 30.300 0.068 0.000 1.175 111 R HN 0.815 nan 8.270 nan 0.000 0.464 112 G N 2.885 111.721 108.800 0.060 0.000 2.566 112 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.280 112 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.280 112 G C -2.330 172.614 174.900 0.073 0.000 1.225 112 G CA -0.650 44.485 45.100 0.059 0.000 0.966 112 G HN 0.484 nan 8.290 nan 0.000 0.560 113 P HA 0.490 nan 4.420 nan 0.000 0.271 113 P C -0.537 176.845 177.300 0.138 0.000 1.216 113 P CA 1.011 64.169 63.100 0.097 0.000 0.776 113 P CB 1.286 33.044 31.700 0.097 0.000 0.881 114 A N 3.257 126.144 122.820 0.112 0.000 2.569 114 A HA 0.560 4.879 4.320 -0.001 0.000 0.282 114 A C -1.042 176.604 177.584 0.105 0.000 1.165 114 A CA -0.495 51.610 52.037 0.114 0.000 0.747 114 A CB 0.810 19.788 19.000 -0.037 0.000 1.215 114 A HN 0.278 nan 8.150 nan 0.000 0.431 115 V N 1.947 121.943 119.914 0.136 0.000 2.789 115 V HA 0.801 4.920 4.120 -0.001 0.000 0.311 115 V C 1.211 177.379 176.094 0.122 0.000 1.073 115 V CA 0.447 62.821 62.300 0.124 0.000 0.921 115 V CB 1.259 33.150 31.823 0.113 0.000 1.009 115 V HN 2.107 nan 8.190 nan 0.000 0.426 116 G N 3.669 112.538 108.800 0.115 0.000 2.685 116 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.329 116 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.329 116 G C 1.294 176.317 174.900 0.205 0.000 1.271 116 G CA 0.974 46.141 45.100 0.112 0.000 1.003 116 G HN 1.737 nan 8.290 nan 0.000 0.549 117 A N -0.366 122.582 122.820 0.213 0.000 1.978 117 A HA 0.200 4.520 4.320 -0.001 0.000 0.220 117 A C 2.847 180.554 177.584 0.204 0.000 1.170 117 A CA 2.711 54.902 52.037 0.256 0.000 0.636 117 A CB -1.034 18.147 19.000 0.301 0.000 0.810 117 A HN 2.057 nan 8.150 nan 0.000 0.448 118 G N -0.756 108.162 108.800 0.197 0.000 2.430 118 G HA2 0.024 3.984 3.960 -0.001 0.000 0.216 118 G HA3 0.024 3.984 3.960 -0.001 0.000 0.216 118 G C 1.390 176.434 174.900 0.240 0.000 1.146 118 G CA 0.851 46.112 45.100 0.267 0.000 0.793 118 G HN 0.456 nan 8.290 nan 0.000 0.537 119 L N 1.213 122.495 121.223 0.098 0.000 2.127 119 L HA -0.031 4.308 4.340 -0.001 0.000 0.211 119 L C 2.839 179.558 176.870 -0.251 0.000 1.089 119 L CA 1.223 56.024 54.840 -0.065 0.000 0.757 119 L CB -0.410 41.681 42.059 0.052 0.000 0.899 119 L HN 0.072 nan 8.230 nan 0.000 0.434 120 V N -1.081 118.644 119.914 -0.315 0.000 2.278 120 V HA -0.370 3.750 4.120 -0.001 0.000 0.251 120 V C 2.462 178.403 176.094 -0.254 0.000 1.062 120 V CA 2.039 64.045 62.300 -0.490 0.000 1.038 120 V CB -0.798 30.927 31.823 -0.163 0.000 0.646 120 V HN 0.379 nan 8.190 nan 0.000 0.447 121 V N -0.047 119.826 119.914 -0.068 0.000 2.379 121 V HA -0.185 3.935 4.120 -0.001 0.000 0.245 121 V C 2.692 178.731 176.094 -0.091 0.000 1.044 121 V CA 1.763 64.066 62.300 0.005 0.000 1.036 121 V CB -1.146 30.841 31.823 0.272 0.000 0.664 121 V HN 0.558 nan 8.190 nan 0.000 0.453 122 A N -0.142 122.503 122.820 -0.291 0.000 1.917 122 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 122 A C 2.171 179.561 177.584 -0.323 0.000 1.182 122 A CA 2.001 53.676 52.037 -0.603 0.000 0.633 122 A CB -0.457 17.903 19.000 -1.066 0.000 0.819 122 A HN 0.529 nan 8.150 nan 0.000 0.448 123 L N -1.471 119.602 121.223 -0.250 0.000 2.354 123 L HA 0.138 4.478 4.340 -0.001 0.000 0.212 123 L C 1.982 178.788 176.870 -0.106 0.000 1.091 123 L CA 0.195 54.936 54.840 -0.165 0.000 0.828 123 L CB -0.203 41.802 42.059 -0.090 0.000 0.973 123 L HN 0.283 nan 8.230 nan 0.000 0.461 124 L N 0.281 121.426 121.223 -0.128 0.000 2.554 124 L HA 0.155 4.495 4.340 -0.001 0.000 0.226 124 L C 1.398 178.205 176.870 -0.104 0.000 1.137 124 L CA -0.462 54.316 54.840 -0.103 0.000 0.863 124 L CB -0.300 41.656 42.059 -0.171 0.000 0.985 124 L HN 0.118 nan 8.230 nan 0.000 0.451 125 A N 0.342 123.089 122.820 -0.122 0.000 2.561 125 A HA -0.092 4.227 4.320 -0.001 0.000 0.234 125 A C 1.032 178.581 177.584 -0.059 0.000 1.055 125 A CA 0.054 52.035 52.037 -0.094 0.000 0.756 125 A CB 0.118 19.077 19.000 -0.069 0.000 0.986 125 A HN 0.272 nan 8.150 nan 0.000 0.505 126 D N 0.755 121.126 120.400 -0.049 0.000 2.117 126 D HA -0.078 4.561 4.640 -0.001 0.000 0.197 126 D C 0.318 176.591 176.300 -0.046 0.000 0.987 126 D CA 1.583 55.559 54.000 -0.039 0.000 0.829 126 D CB 0.029 40.808 40.800 -0.035 0.000 0.961 126 D HN 0.558 nan 8.370 nan 0.000 0.460 127 I N 0.955 121.500 120.570 -0.042 0.000 2.410 127 I HA 0.071 4.241 4.170 -0.001 0.000 0.286 127 I C -0.505 175.582 176.117 -0.050 0.000 1.009 127 I CA -0.482 60.791 61.300 -0.046 0.000 1.111 127 I CB 2.000 39.978 38.000 -0.035 0.000 1.262 127 I HN -0.196 nan 8.210 nan 0.000 0.443 128 S N 5.665 121.323 115.700 -0.070 0.000 2.433 128 S HA 0.650 5.120 4.470 -0.001 0.000 0.310 128 S C -0.557 173.997 174.600 -0.076 0.000 1.097 128 S CA -0.747 57.401 58.200 -0.087 0.000 1.103 128 S CB 1.740 64.863 63.200 -0.129 0.000 0.992 128 S HN 0.271 nan 8.310 nan 0.000 0.469 129 V N 2.731 122.610 119.914 -0.058 0.000 2.311 129 V HA 0.697 4.817 4.120 -0.001 0.000 0.275 129 V C 0.345 176.411 176.094 -0.047 0.000 1.022 129 V CA -0.559 61.715 62.300 -0.043 0.000 0.830 129 V CB 0.556 32.368 31.823 -0.019 0.000 1.012 129 V HN 1.110 nan 8.190 nan 0.000 0.452 130 A N 3.657 126.442 122.820 -0.059 0.000 2.304 130 A HA 0.691 5.011 4.320 -0.001 0.000 0.323 130 A C 0.380 177.942 177.584 -0.036 0.000 1.195 130 A CA -0.364 51.639 52.037 -0.058 0.000 0.826 130 A CB 1.227 20.175 19.000 -0.086 0.000 1.184 130 A HN 0.795 nan 8.150 nan 0.000 0.496 131 S N 1.840 117.528 115.700 -0.020 0.000 2.558 131 S HA 0.238 4.708 4.470 -0.001 0.000 0.293 131 S C 1.544 176.131 174.600 -0.020 0.000 1.292 131 S CA 0.124 58.317 58.200 -0.011 0.000 1.063 131 S CB 0.395 63.597 63.200 0.003 0.000 0.831 131 S HN 1.605 nan 8.310 nan 0.000 0.499 132 A N 3.800 126.610 122.820 -0.018 0.000 2.032 132 A HA -0.061 4.259 4.320 -0.001 0.000 0.221 132 A C 1.967 179.542 177.584 -0.015 0.000 1.165 132 A CA 2.003 54.028 52.037 -0.020 0.000 0.645 132 A CB -1.010 17.980 19.000 -0.015 0.000 0.807 132 A HN 1.130 nan 8.150 nan 0.000 0.453 133 T N -3.036 111.514 114.554 -0.007 0.000 3.176 133 T HA 0.636 4.986 4.350 -0.001 0.000 0.263 133 T C 0.565 175.268 174.700 0.005 0.000 1.021 133 T CA 0.250 62.350 62.100 0.001 0.000 0.905 133 T CB -0.270 68.601 68.868 0.006 0.000 1.057 133 T HN 0.607 nan 8.240 nan 0.000 0.558 134 A N 1.024 123.842 122.820 -0.002 0.000 2.448 134 A HA 0.591 4.910 4.320 -0.001 0.000 0.239 134 A C 0.640 178.226 177.584 0.004 0.000 1.080 134 A CA -0.165 51.874 52.037 0.003 0.000 0.779 134 A CB -0.163 18.827 19.000 -0.016 0.000 1.026 134 A HN 0.848 nan 8.150 nan 0.000 0.499 135 K N 1.774 122.186 120.400 0.020 0.000 2.575 135 K HA 0.595 4.914 4.320 -0.001 0.000 0.236 135 K C -0.879 175.745 176.600 0.041 0.000 0.976 135 K CA -0.236 56.070 56.287 0.032 0.000 0.985 135 K CB 0.498 33.026 32.500 0.046 0.000 1.198 135 K HN 0.621 nan 8.250 nan 0.000 0.464 136 I N 2.950 123.534 120.570 0.024 0.000 2.315 136 I HA 0.501 4.671 4.170 -0.001 0.000 0.291 136 I C -0.339 175.847 176.117 0.114 0.000 1.006 136 I CA -0.837 60.489 61.300 0.044 0.000 1.265 136 I CB 1.011 38.995 38.000 -0.026 0.000 1.387 136 I HN 0.557 nan 8.210 nan 0.000 0.475 137 I N 5.547 126.212 120.570 0.158 0.000 2.548 137 I HA 0.133 4.302 4.170 -0.001 0.000 0.287 137 I C 0.836 177.072 176.117 0.199 0.000 1.103 137 I CA -0.456 60.955 61.300 0.185 0.000 1.049 137 I CB 2.106 40.189 38.000 0.137 0.000 1.232 137 I HN 0.593 nan 8.210 nan 0.000 0.429 138 D N 4.774 125.307 120.400 0.222 0.000 2.097 138 D HA -0.144 4.496 4.640 -0.001 0.000 0.195 138 D C 1.570 177.885 176.300 0.026 0.000 0.989 138 D CA 2.284 56.386 54.000 0.171 0.000 0.827 138 D CB 0.444 41.240 40.800 -0.007 0.000 0.966 138 D HN 0.962 nan 8.370 nan 0.000 0.456 139 G N -0.346 108.459 108.800 0.008 0.000 2.241 139 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.244 139 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.244 139 G C 0.885 175.711 174.900 -0.122 0.000 0.998 139 G CA 0.840 45.905 45.100 -0.059 0.000 0.621 139 G HN 0.477 nan 8.290 nan 0.000 0.519 140 H N 0.800 119.871 119.070 0.002 0.000 2.299 140 H HA 0.028 4.584 4.556 -0.001 0.000 0.302 140 H C 3.028 178.317 175.328 -0.065 0.000 1.078 140 H CA 2.902 58.928 56.048 -0.037 0.000 1.323 140 H CB -0.351 29.368 29.762 -0.072 0.000 1.381 140 H HN 0.572 nan 8.280 nan 0.000 0.498 141 T N -1.454 113.119 114.554 0.032 0.000 2.881 141 T HA -0.156 4.194 4.350 -0.001 0.000 0.270 141 T C 2.160 176.842 174.700 -0.030 0.000 1.068 141 T CA 1.722 63.790 62.100 -0.053 0.000 1.131 141 T CB -0.419 68.400 68.868 -0.081 0.000 0.871 141 T HN 0.491 nan 8.240 nan 0.000 0.479 142 K N 0.942 121.373 120.400 0.051 0.000 2.155 142 K HA 0.326 4.646 4.320 -0.001 0.000 0.203 142 K C 2.196 178.941 176.600 0.240 0.000 1.052 142 K CA 1.228 57.608 56.287 0.154 0.000 0.948 142 K CB -1.125 31.451 32.500 0.126 0.000 0.728 142 K HN 0.418 nan 8.250 nan 0.000 0.448 143 L N -0.732 120.574 121.223 0.140 0.000 2.156 143 L HA 0.228 4.568 4.340 -0.001 0.000 0.208 143 L C 1.650 178.618 176.870 0.164 0.000 1.095 143 L CA 2.213 57.138 54.840 0.142 0.000 0.770 143 L CB 0.154 42.237 42.059 0.039 0.000 0.914 143 L HN 0.665 nan 8.230 nan 0.000 0.439 144 G N -1.334 107.481 108.800 0.025 0.000 2.159 144 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.170 144 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.170 144 G C 0.043 174.808 174.900 -0.225 0.000 1.007 144 G CA 0.081 45.087 45.100 -0.156 0.000 0.672 144 G HN 0.822 nan 8.290 nan 0.000 0.507 145 V N -2.502 117.283 119.914 -0.215 0.000 3.074 145 V HA 0.988 5.107 4.120 -0.001 0.000 0.314 145 V C 0.650 176.622 176.094 -0.203 0.000 1.117 145 V CA -0.585 61.525 62.300 -0.317 0.000 1.014 145 V CB 1.419 32.871 31.823 -0.620 0.000 1.057 145 V HN 1.774 nan 8.190 nan 0.000 0.438 146 A N 1.271 123.953 122.820 -0.230 0.000 2.448 146 A HA 0.676 4.995 4.320 -0.001 0.000 0.239 146 A C 0.854 178.300 177.584 -0.229 0.000 1.080 146 A CA 0.136 52.061 52.037 -0.187 0.000 0.779 146 A CB 0.080 18.978 19.000 -0.171 0.000 1.026 146 A HN 2.359 nan 8.150 nan 0.000 0.499 147 A N 1.436 124.119 122.820 -0.228 0.000 2.990 147 A HA 0.476 4.795 4.320 -0.001 0.000 0.282 147 A C 1.072 178.434 177.584 -0.368 0.000 1.688 147 A CA 0.242 52.054 52.037 -0.375 0.000 1.391 147 A CB -1.111 17.733 19.000 -0.260 0.000 1.112 147 A HN 1.495 nan 8.150 nan 0.000 0.588 148 G N 0.654 109.212 108.800 -0.404 0.000 3.277 148 G HA2 0.170 4.129 3.960 -0.001 0.000 0.243 148 G HA3 0.170 4.129 3.960 -0.001 0.000 0.243 148 G C 0.544 175.482 174.900 0.062 0.000 1.107 148 G CA 0.675 45.689 45.100 -0.143 0.000 0.771 148 G HN 0.699 nan 8.290 nan 0.000 0.544 149 D N -0.521 119.913 120.400 0.057 0.000 2.369 149 D HA 0.027 4.666 4.640 -0.001 0.000 0.211 149 D C 1.347 177.949 176.300 0.503 0.000 1.077 149 D CA 0.703 54.930 54.000 0.377 0.000 0.842 149 D CB -0.146 40.886 40.800 0.387 0.000 0.947 149 D HN 0.490 nan 8.370 nan 0.000 0.509 150 H N -2.778 116.406 119.070 0.191 0.000 1.811 150 H HA 0.139 4.694 4.556 -0.001 0.000 0.116 150 H C 1.252 176.566 175.328 -0.023 0.000 0.940 150 H CA 0.405 56.435 56.048 -0.030 0.000 0.424 150 H CB -0.802 28.930 29.762 -0.051 0.000 0.324 150 H HN 0.041 nan 8.280 nan 0.000 0.220 151 A N 2.174 124.449 122.820 -0.910 0.000 1.933 151 A HA 0.231 4.551 4.320 -0.001 0.000 0.218 151 A C 2.496 179.868 177.584 -0.353 0.000 1.175 151 A CA 2.429 53.895 52.037 -0.952 0.000 0.628 151 A CB -0.924 17.272 19.000 -1.341 0.000 0.814 151 A HN 0.733 nan 8.150 nan 0.000 0.444 152 A N -0.988 121.725 122.820 -0.177 0.000 2.168 152 A HA 0.145 4.464 4.320 -0.001 0.000 0.215 152 A C 1.900 179.518 177.584 0.057 0.000 1.152 152 A CA 1.021 53.041 52.037 -0.028 0.000 0.716 152 A CB -0.457 18.561 19.000 0.029 0.000 0.794 152 A HN 0.536 nan 8.150 nan 0.000 0.465 153 I N -0.886 119.699 120.570 0.025 0.000 3.419 153 I HA -0.129 4.041 4.170 -0.001 0.000 0.286 153 I C 1.649 177.691 176.117 -0.125 0.000 1.268 153 I CA 1.247 62.542 61.300 -0.008 0.000 1.414 153 I CB 0.310 38.189 38.000 -0.202 0.000 1.074 153 I HN 0.666 nan 8.210 nan 0.000 0.457 154 C N -4.425 114.813 119.300 -0.103 0.000 4.263 154 C HA 0.183 4.643 4.460 -0.001 0.000 0.563 154 C C 1.954 177.045 174.990 0.168 0.000 1.346 154 C CA -0.751 58.222 59.018 -0.075 0.000 2.528 154 C CB -1.078 26.395 27.740 -0.445 0.000 3.692 154 C HN 0.466 nan 8.230 nan 0.000 0.515 155 W N 2.955 124.196 121.300 -0.100 0.000 2.342 155 W HA 0.132 4.792 4.660 -0.000 0.000 0.297 155 W C -0.731 175.774 176.519 -0.025 0.000 1.213 155 W CA 2.132 59.449 57.345 -0.046 0.000 1.251 155 W CB -2.030 27.402 29.460 -0.046 0.000 1.136 155 W HN 0.305 nan 8.180 nan 0.000 0.526 156 P HA -0.145 nan 4.420 nan 0.000 0.218 156 P C 1.628 178.954 177.300 0.043 0.000 1.149 156 P CA 1.271 64.415 63.100 0.072 0.000 0.817 156 P CB -0.126 31.562 31.700 -0.018 0.000 0.785 157 L N -2.039 119.217 121.223 0.055 0.000 2.592 157 L HA 0.152 4.491 4.340 -0.001 0.000 0.227 157 L C 1.521 178.408 176.870 0.027 0.000 1.127 157 L CA 0.872 55.744 54.840 0.053 0.000 0.884 157 L CB -0.692 41.448 42.059 0.134 0.000 1.065 157 L HN -0.108 nan 8.230 nan 0.000 0.457 158 L N -2.038 119.196 121.223 0.018 0.000 2.347 158 L HA 0.116 4.455 4.340 -0.001 0.000 0.196 158 L C 1.684 178.508 176.870 -0.078 0.000 1.072 158 L CA 0.801 55.604 54.840 -0.061 0.000 0.817 158 L CB -0.070 41.901 42.059 -0.147 0.000 1.029 158 L HN 0.123 nan 8.230 nan 0.000 0.478 159 V N -3.442 116.445 119.914 -0.046 0.000 3.477 159 V HA 0.607 4.726 4.120 -0.001 0.000 0.297 159 V C 0.648 176.760 176.094 0.030 0.000 1.433 159 V CA 0.018 62.304 62.300 -0.025 0.000 1.052 159 V CB -0.430 31.375 31.823 -0.031 0.000 0.895 159 V HN 0.421 nan 8.190 nan 0.000 0.438 160 G N 0.720 109.542 108.800 0.038 0.000 2.787 160 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.685 160 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.685 160 G C -0.162 174.786 174.900 0.079 0.000 1.437 160 G CA 0.200 45.328 45.100 0.047 0.000 0.872 160 G HN 0.565 nan 8.290 nan 0.000 0.566 161 M N 1.461 121.100 119.600 0.065 0.000 2.254 161 M HA 0.283 4.763 4.480 -0.001 0.000 0.265 161 M C 2.603 178.957 176.300 0.090 0.000 1.066 161 M CA 2.999 58.342 55.300 0.073 0.000 1.123 161 M CB -0.655 31.973 32.600 0.046 0.000 1.388 161 M HN 1.455 nan 8.290 nan 0.000 0.425 162 A N -0.171 122.697 122.820 0.081 0.000 1.897 162 A HA -0.090 4.230 4.320 -0.001 0.000 0.215 162 A C 2.095 179.757 177.584 0.129 0.000 1.181 162 A CA 1.311 53.398 52.037 0.084 0.000 0.620 162 A CB -0.452 18.579 19.000 0.053 0.000 0.821 162 A HN 0.379 nan 8.150 nan 0.000 0.443 163 K N 0.018 120.507 120.400 0.147 0.000 2.103 163 K HA 0.068 4.387 4.320 -0.001 0.000 0.204 163 K C 2.254 179.090 176.600 0.392 0.000 1.052 163 K CA 1.150 57.584 56.287 0.245 0.000 0.945 163 K CB -0.714 31.919 32.500 0.221 0.000 0.722 163 K HN 0.423 nan 8.250 nan 0.000 0.443 164 A N 2.076 125.093 122.820 0.330 0.000 1.865 164 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 164 A C 2.128 179.884 177.584 0.285 0.000 1.191 164 A CA 1.741 54.036 52.037 0.430 0.000 0.623 164 A CB -0.366 18.826 19.000 0.320 0.000 0.826 164 A HN 0.254 nan 8.150 nan 0.000 0.444 165 K N -1.938 118.562 120.400 0.168 0.000 2.097 165 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 165 K C 1.973 178.611 176.600 0.064 0.000 1.049 165 K CA 1.623 57.956 56.287 0.077 0.000 0.933 165 K CB -0.368 32.161 32.500 0.048 0.000 0.717 165 K HN 0.622 nan 8.250 nan 0.000 0.442 166 Y N 0.293 120.584 120.300 -0.015 0.000 2.097 166 Y HA -0.315 4.234 4.550 -0.001 0.000 0.282 166 Y C 1.853 177.640 175.900 -0.188 0.000 1.152 166 Y CA 1.704 59.707 58.100 -0.161 0.000 1.136 166 Y CB -0.209 38.064 38.460 -0.313 0.000 0.975 166 Y HN 0.023 nan 8.280 nan 0.000 0.498 167 Y N -0.640 119.832 120.300 0.287 0.000 2.286 167 Y HA -0.094 4.455 4.550 -0.001 0.000 0.293 167 Y C 2.231 178.165 175.900 0.057 0.000 1.124 167 Y CA 1.176 59.424 58.100 0.247 0.000 1.178 167 Y CB -0.396 38.345 38.460 0.469 0.000 1.010 167 Y HN 0.089 nan 8.280 nan 0.000 0.536 168 L N -0.913 120.359 121.223 0.083 0.000 2.156 168 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 168 L C 1.934 178.742 176.870 -0.104 0.000 1.095 168 L CA 0.976 55.733 54.840 -0.139 0.000 0.770 168 L CB -0.424 41.463 42.059 -0.288 0.000 0.914 168 L HN 0.255 nan 8.230 nan 0.000 0.439 169 L N -0.850 120.309 121.223 -0.106 0.000 2.127 169 L HA -0.085 4.254 4.340 -0.001 0.000 0.203 169 L C 2.742 179.529 176.870 -0.138 0.000 1.080 169 L CA 1.587 56.352 54.840 -0.124 0.000 0.768 169 L CB -0.738 41.245 42.059 -0.128 0.000 0.924 169 L HN 0.374 nan 8.230 nan 0.000 0.444 170 T N -4.748 109.683 114.554 -0.206 0.000 3.014 170 T HA -0.099 4.251 4.350 -0.001 0.000 0.263 170 T C 1.298 175.952 174.700 -0.077 0.000 1.078 170 T CA 0.513 62.488 62.100 -0.209 0.000 1.135 170 T CB -0.484 68.127 68.868 -0.428 0.000 0.895 170 T HN 0.358 nan 8.240 nan 0.000 0.480 171 C N 2.159 121.453 119.300 -0.009 0.000 4.331 171 C HA -0.133 4.326 4.460 -0.001 0.000 0.293 171 C C 0.503 175.569 174.990 0.126 0.000 1.436 171 C CA -0.030 59.036 59.018 0.081 0.000 1.993 171 C CB -2.794 24.983 27.740 0.061 0.000 1.266 171 C HN 0.699 nan 8.230 nan 0.000 0.795 172 E N 0.689 120.969 120.200 0.133 0.000 2.442 172 E HA 0.144 4.493 4.350 -0.001 0.000 0.262 172 E C 0.736 177.541 176.600 0.341 0.000 1.004 172 E CA 0.407 56.937 56.400 0.217 0.000 0.928 172 E CB 0.529 30.361 29.700 0.221 0.000 0.937 172 E HN 0.449 nan 8.360 nan 0.000 0.446 173 T N 2.859 117.557 114.554 0.240 0.000 2.916 173 T HA 0.143 4.493 4.350 -0.001 0.000 0.303 173 T C -0.220 174.590 174.700 0.184 0.000 1.025 173 T CA -0.320 61.892 62.100 0.185 0.000 1.142 173 T CB 0.279 69.218 68.868 0.118 0.000 0.947 173 T HN 0.129 nan 8.240 nan 0.000 0.544 174 L N 4.408 125.663 121.223 0.054 0.000 2.280 174 L HA 0.448 4.787 4.340 -0.001 0.000 0.287 174 L C 0.518 177.348 176.870 -0.067 0.000 1.023 174 L CA -0.327 54.442 54.840 -0.117 0.000 0.819 174 L CB 1.057 42.888 42.059 -0.379 0.000 1.212 174 L HN 0.775 nan 8.230 nan 0.000 0.420 175 S N 2.639 118.313 115.700 -0.044 0.000 2.584 175 S HA 0.316 4.785 4.470 -0.001 0.000 0.270 175 S C 1.359 175.916 174.600 -0.071 0.000 1.346 175 S CA -0.072 58.106 58.200 -0.036 0.000 1.018 175 S CB 1.050 64.241 63.200 -0.015 0.000 0.899 175 S HN 0.873 nan 8.310 nan 0.000 0.542 176 G N 0.607 109.373 108.800 -0.057 0.000 2.442 176 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.219 176 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.219 176 G C 1.231 176.087 174.900 -0.075 0.000 1.141 176 G CA 1.077 46.134 45.100 -0.072 0.000 0.763 176 G HN 0.850 nan 8.290 nan 0.000 0.554 177 E N 0.352 120.519 120.200 -0.054 0.000 2.077 177 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 177 E C 2.297 178.860 176.600 -0.062 0.000 0.989 177 E CA 1.485 57.855 56.400 -0.050 0.000 0.800 177 E CB -0.211 29.470 29.700 -0.032 0.000 0.746 177 E HN 0.445 nan 8.360 nan 0.000 0.452 178 E N -0.285 119.875 120.200 -0.067 0.000 2.106 178 E HA -0.050 4.300 4.350 -0.001 0.000 0.192 178 E C 1.772 178.295 176.600 -0.129 0.000 0.984 178 E CA 1.206 57.559 56.400 -0.078 0.000 0.806 178 E CB -0.375 29.287 29.700 -0.063 0.000 0.750 178 E HN 0.326 nan 8.360 nan 0.000 0.458 179 A N 1.071 123.791 122.820 -0.166 0.000 1.908 179 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 179 A C 2.213 179.694 177.584 -0.171 0.000 1.181 179 A CA 1.783 53.691 52.037 -0.214 0.000 0.627 179 A CB -0.660 18.205 19.000 -0.224 0.000 0.818 179 A HN 0.328 nan 8.150 nan 0.000 0.445 180 E N 0.184 120.308 120.200 -0.128 0.000 2.072 180 E HA -0.218 4.131 4.350 -0.001 0.000 0.191 180 E C 2.246 178.791 176.600 -0.091 0.000 0.985 180 E CA 1.225 57.562 56.400 -0.105 0.000 0.801 180 E CB -0.316 29.334 29.700 -0.083 0.000 0.750 180 E HN 0.635 nan 8.360 nan 0.000 0.452 181 R N 0.928 121.381 120.500 -0.079 0.000 2.091 181 R HA -0.140 4.200 4.340 -0.001 0.000 0.238 181 R C 2.572 178.834 176.300 -0.063 0.000 1.136 181 R CA 2.000 58.064 56.100 -0.061 0.000 0.959 181 R CB -0.487 29.785 30.300 -0.048 0.000 0.856 181 R HN 0.371 nan 8.270 nan 0.000 0.437 182 I N -3.868 116.654 120.570 -0.079 0.000 3.793 182 I HA 0.376 4.545 4.170 -0.001 0.000 0.315 182 I C 0.845 176.907 176.117 -0.092 0.000 1.275 182 I CA 0.643 61.902 61.300 -0.068 0.000 1.214 182 I CB 0.782 38.754 38.000 -0.046 0.000 1.018 182 I HN 0.328 nan 8.210 nan 0.000 0.439 183 G N 1.962 110.692 108.800 -0.116 0.000 2.159 183 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.227 183 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.227 183 G C 0.494 175.291 174.900 -0.172 0.000 0.986 183 G CA 0.300 45.325 45.100 -0.125 0.000 0.651 183 G HN 0.376 nan 8.290 nan 0.000 0.523 184 L N 0.602 121.684 121.223 -0.236 0.000 2.217 184 L HA 0.481 4.820 4.340 -0.001 0.000 0.211 184 L C 1.465 178.172 176.870 -0.272 0.000 1.107 184 L CA 1.946 56.581 54.840 -0.342 0.000 0.783 184 L CB 0.269 42.025 42.059 -0.504 0.000 0.919 184 L HN 0.821 nan 8.230 nan 0.000 0.442 185 V N -5.839 113.951 119.914 -0.207 0.000 3.001 185 V HA 0.499 4.619 4.120 -0.001 0.000 0.314 185 V C 0.921 176.940 176.094 -0.126 0.000 1.099 185 V CA -0.230 61.971 62.300 -0.165 0.000 0.989 185 V CB 1.342 33.069 31.823 -0.160 0.000 1.040 185 V HN -0.027 nan 8.190 nan 0.000 0.434 186 S N 0.592 116.229 115.700 -0.105 0.000 2.371 186 S HA 0.084 4.554 4.470 -0.001 0.000 0.224 186 S C 0.804 175.359 174.600 -0.075 0.000 1.029 186 S CA 1.595 59.743 58.200 -0.086 0.000 0.978 186 S CB -0.092 63.064 63.200 -0.074 0.000 0.833 186 S HN 1.106 nan 8.310 nan 0.000 0.466 187 T N -0.816 113.695 114.554 -0.072 0.000 2.821 187 T HA 0.458 4.808 4.350 -0.001 0.000 0.306 187 T C -2.078 172.587 174.700 -0.058 0.000 1.313 187 T CA -0.605 61.460 62.100 -0.059 0.000 1.012 187 T CB 1.640 70.480 68.868 -0.047 0.000 1.298 187 T HN 0.209 nan 8.240 nan 0.000 0.502 188 C N 4.191 123.461 119.300 -0.049 0.000 2.482 188 C HA 0.939 5.399 4.460 -0.001 0.000 0.317 188 C C -0.720 174.251 174.990 -0.032 0.000 1.197 188 C CA 0.073 59.064 59.018 -0.044 0.000 1.432 188 C CB -0.308 27.404 27.740 -0.048 0.000 2.062 188 C HN 0.949 nan 8.230 nan 0.000 0.471 189 V N 2.343 122.241 119.914 -0.025 0.000 3.181 189 V HA 0.639 4.759 4.120 -0.001 0.000 0.308 189 V C -0.412 175.674 176.094 -0.013 0.000 1.214 189 V CA -0.603 61.686 62.300 -0.018 0.000 1.053 189 V CB 1.505 33.320 31.823 -0.014 0.000 1.069 189 V HN 0.922 nan 8.190 nan 0.000 0.441 190 D N 0.836 121.231 120.400 -0.009 0.000 2.506 190 D HA 0.003 4.642 4.640 -0.001 0.000 0.234 190 D C 1.041 177.339 176.300 -0.002 0.000 1.143 190 D CA 1.227 55.224 54.000 -0.005 0.000 0.871 190 D CB 1.109 41.907 40.800 -0.004 0.000 1.190 190 D HN 0.924 nan 8.370 nan 0.000 0.459 191 D N 1.857 122.257 120.400 0.001 0.000 2.157 191 D HA -0.249 4.390 4.640 -0.001 0.000 0.191 191 D C 0.858 177.163 176.300 0.007 0.000 1.004 191 D CA 1.681 55.684 54.000 0.006 0.000 0.854 191 D CB 0.080 40.886 40.800 0.009 0.000 0.936 191 D HN 0.442 nan 8.370 nan 0.000 0.446 192 D N -0.578 119.825 120.400 0.005 0.000 2.348 192 D HA -0.071 4.568 4.640 -0.001 0.000 0.216 192 D C 1.203 177.506 176.300 0.004 0.000 0.970 192 D CA 0.546 54.548 54.000 0.004 0.000 0.889 192 D CB 0.051 40.853 40.800 0.003 0.000 0.912 192 D HN 0.377 nan 8.370 nan 0.000 0.524 193 E N -0.086 120.116 120.200 0.002 0.000 2.498 193 E HA 0.059 4.408 4.350 -0.001 0.000 0.203 193 E C 2.043 178.644 176.600 0.002 0.000 1.013 193 E CA -0.080 56.321 56.400 0.001 0.000 0.927 193 E CB 0.736 30.435 29.700 -0.002 0.000 1.012 193 E HN 0.084 nan 8.360 nan 0.000 0.482 194 V N 1.028 120.945 119.914 0.006 0.000 2.270 194 V HA -0.233 3.886 4.120 -0.001 0.000 0.245 194 V C 2.297 178.399 176.094 0.014 0.000 1.043 194 V CA 1.445 63.750 62.300 0.009 0.000 1.014 194 V CB -0.403 31.430 31.823 0.017 0.000 0.645 194 V HN 0.222 nan 8.190 nan 0.000 0.447 195 L N 0.677 121.910 121.223 0.016 0.000 2.046 195 L HA -0.028 4.311 4.340 -0.001 0.000 0.208 195 L C -0.170 176.707 176.870 0.012 0.000 1.077 195 L CA 2.328 57.178 54.840 0.016 0.000 0.747 195 L CB -1.727 40.340 42.059 0.013 0.000 0.896 195 L HN 0.251 nan 8.230 nan 0.000 0.432 196 P HA -0.111 nan 4.420 nan 0.000 0.215 196 P C 1.588 178.892 177.300 0.007 0.000 1.153 196 P CA 1.775 64.880 63.100 0.007 0.000 0.853 196 P CB -0.098 31.605 31.700 0.005 0.000 0.788 197 T N -0.628 113.929 114.554 0.004 0.000 2.737 197 T HA -0.103 4.246 4.350 -0.001 0.000 0.265 197 T C 1.905 176.607 174.700 0.003 0.000 1.038 197 T CA 1.626 63.726 62.100 0.001 0.000 1.144 197 T CB -0.970 67.895 68.868 -0.004 0.000 0.866 197 T HN 0.025 nan 8.240 nan 0.000 0.434 198 A N 1.218 124.042 122.820 0.007 0.000 1.933 198 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 198 A C 2.521 180.115 177.584 0.016 0.000 1.175 198 A CA 1.992 54.036 52.037 0.012 0.000 0.628 198 A CB -1.155 17.858 19.000 0.022 0.000 0.814 198 A HN 0.477 nan 8.150 nan 0.000 0.444 199 T N -0.862 113.702 114.554 0.017 0.000 2.777 199 T HA -0.121 4.228 4.350 -0.001 0.000 0.266 199 T C 2.063 176.777 174.700 0.023 0.000 1.040 199 T CA 1.395 63.507 62.100 0.021 0.000 1.141 199 T CB -0.209 68.670 68.868 0.018 0.000 0.868 199 T HN 0.581 nan 8.240 nan 0.000 0.444 200 R N 0.638 121.148 120.500 0.017 0.000 2.073 200 R HA -0.020 4.320 4.340 -0.001 0.000 0.234 200 R C 2.357 178.662 176.300 0.008 0.000 1.134 200 R CA 1.224 57.332 56.100 0.014 0.000 0.952 200 R CB -0.464 29.840 30.300 0.006 0.000 0.850 200 R HN 0.347 nan 8.270 nan 0.000 0.433 201 L N 0.267 121.493 121.223 0.004 0.000 2.046 201 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 201 L C 2.755 179.627 176.870 0.003 0.000 1.077 201 L CA 1.443 56.281 54.840 -0.002 0.000 0.747 201 L CB -0.552 41.503 42.059 -0.007 0.000 0.896 201 L HN 0.333 nan 8.230 nan 0.000 0.432 202 A N -0.208 122.620 122.820 0.014 0.000 1.902 202 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 202 A C 2.190 179.792 177.584 0.029 0.000 1.181 202 A CA 1.685 53.736 52.037 0.023 0.000 0.623 202 A CB -0.457 18.562 19.000 0.032 0.000 0.818 202 A HN 0.453 nan 8.150 nan 0.000 0.443 203 E N -0.159 120.065 120.200 0.040 0.000 2.110 203 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 203 E C 1.736 178.335 176.600 -0.003 0.000 0.988 203 E CA 1.087 57.523 56.400 0.059 0.000 0.804 203 E CB -0.198 29.564 29.700 0.104 0.000 0.745 203 E HN 0.538 nan 8.360 nan 0.000 0.458 204 N N 0.819 119.510 118.700 -0.014 0.000 2.142 204 N HA -0.112 4.628 4.740 -0.001 0.000 0.186 204 N C 1.934 177.420 175.510 -0.040 0.000 1.023 204 N CA 0.797 53.824 53.050 -0.038 0.000 0.852 204 N CB -0.251 38.219 38.487 -0.029 0.000 0.998 204 N HN 0.147 nan 8.380 nan 0.000 0.424 205 L N 0.515 121.724 121.223 -0.023 0.000 2.046 205 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 205 L C 2.279 179.134 176.870 -0.026 0.000 1.077 205 L CA 1.121 55.946 54.840 -0.024 0.000 0.747 205 L CB -0.491 41.560 42.059 -0.013 0.000 0.896 205 L HN 0.123 nan 8.230 nan 0.000 0.432 206 A N -0.647 122.166 122.820 -0.011 0.000 2.015 206 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 206 A C 2.064 179.628 177.584 -0.033 0.000 1.163 206 A CA 1.274 53.313 52.037 0.003 0.000 0.646 206 A CB -0.274 18.761 19.000 0.058 0.000 0.806 206 A HN 0.530 nan 8.150 nan 0.000 0.448 207 Q N -0.494 119.254 119.800 -0.086 0.000 2.319 207 Q HA 0.196 4.535 4.340 -0.001 0.000 0.202 207 Q C 1.105 177.050 176.000 -0.091 0.000 0.896 207 Q CA 0.027 55.750 55.803 -0.132 0.000 0.942 207 Q CB 0.406 28.999 28.738 -0.242 0.000 1.083 207 Q HN 0.602 nan 8.270 nan 0.000 0.510 208 G N 0.758 109.517 108.800 -0.069 0.000 2.535 208 G HA2 0.437 4.396 3.960 -0.001 0.000 0.282 208 G HA3 0.437 4.396 3.960 -0.001 0.000 0.282 208 G C -0.633 174.229 174.900 -0.062 0.000 1.350 208 G CA -0.382 44.682 45.100 -0.060 0.000 1.039 208 G HN 0.246 nan 8.290 nan 0.000 0.509 209 A N -0.398 122.386 122.820 -0.061 0.000 2.410 209 A HA 0.346 4.665 4.320 -0.001 0.000 0.292 209 A C 1.422 178.943 177.584 -0.106 0.000 1.232 209 A CA -0.216 51.777 52.037 -0.074 0.000 0.893 209 A CB 0.376 19.341 19.000 -0.058 0.000 1.131 209 A HN 0.549 nan 8.150 nan 0.000 0.530 210 Q N 2.185 121.909 119.800 -0.127 0.000 2.016 210 Q HA -0.145 4.195 4.340 -0.001 0.000 0.200 210 Q C 1.235 177.077 176.000 -0.263 0.000 0.978 210 Q CA 1.722 57.432 55.803 -0.155 0.000 0.833 210 Q CB -0.273 28.386 28.738 -0.133 0.000 0.895 210 Q HN 0.849 nan 8.270 nan 0.000 0.427 211 N N 0.955 119.413 118.700 -0.403 0.000 2.166 211 N HA -0.095 4.645 4.740 -0.001 0.000 0.186 211 N C 1.655 176.802 175.510 -0.605 0.000 1.019 211 N CA 1.301 53.858 53.050 -0.821 0.000 0.856 211 N CB -0.369 37.381 38.487 -1.229 0.000 0.993 211 N HN 0.260 nan 8.380 nan 0.000 0.426 212 A N 1.139 123.800 122.820 -0.264 0.000 1.883 212 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 212 A C 2.328 179.895 177.584 -0.029 0.000 1.186 212 A CA 1.061 53.066 52.037 -0.053 0.000 0.624 212 A CB -0.710 18.275 19.000 -0.025 0.000 0.822 212 A HN 0.220 nan 8.150 nan 0.000 0.444 213 I N -1.036 119.486 120.570 -0.079 0.000 2.163 213 I HA -0.261 3.908 4.170 -0.001 0.000 0.240 213 I C 2.820 178.914 176.117 -0.039 0.000 1.081 213 I CA 1.496 62.766 61.300 -0.051 0.000 1.353 213 I CB -0.318 37.647 38.000 -0.059 0.000 1.054 213 I HN 0.276 nan 8.210 nan 0.000 0.407 214 R N -0.354 120.086 120.500 -0.101 0.000 2.081 214 R HA -0.178 4.162 4.340 -0.001 0.000 0.235 214 R C 2.114 178.466 176.300 0.087 0.000 1.131 214 R CA 1.448 57.514 56.100 -0.057 0.000 0.960 214 R CB -0.319 29.893 30.300 -0.148 0.000 0.856 214 R HN 0.379 nan 8.270 nan 0.000 0.436 215 W N 0.736 122.028 121.300 -0.013 0.000 2.436 215 W HA 0.000 4.660 4.660 -0.001 0.000 0.284 215 W C 2.137 178.631 176.519 -0.043 0.000 1.225 215 W CA 0.665 57.997 57.345 -0.021 0.000 1.271 215 W CB -1.056 28.399 29.460 -0.008 0.000 1.114 215 W HN 0.066 nan 8.180 nan 0.000 0.559 216 T N 1.083 115.742 114.554 0.174 0.000 2.674 216 T HA -0.220 4.129 4.350 -0.001 0.000 0.265 216 T C 1.802 176.512 174.700 0.017 0.000 1.039 216 T CA 2.431 64.574 62.100 0.071 0.000 1.150 216 T CB -0.186 68.705 68.868 0.038 0.000 0.864 216 T HN 0.271 nan 8.240 nan 0.000 0.427 217 K N 1.463 121.870 120.400 0.012 0.000 2.097 217 K HA -0.014 4.306 4.320 -0.001 0.000 0.205 217 K C 2.381 178.963 176.600 -0.030 0.000 1.050 217 K CA 1.023 57.297 56.287 -0.022 0.000 0.938 217 K CB -0.181 32.307 32.500 -0.019 0.000 0.718 217 K HN 0.140 nan 8.250 nan 0.000 0.442 218 R N 1.185 121.690 120.500 0.008 0.000 2.091 218 R HA -0.101 4.238 4.340 -0.001 0.000 0.238 218 R C 1.969 178.107 176.300 -0.270 0.000 1.136 218 R CA 2.043 58.123 56.100 -0.033 0.000 0.959 218 R CB -0.250 30.099 30.300 0.082 0.000 0.856 218 R HN 0.257 nan 8.270 nan 0.000 0.437 219 S N 0.935 116.487 115.700 -0.247 0.000 2.356 219 S HA -0.090 4.379 4.470 -0.001 0.000 0.223 219 S C 1.892 176.359 174.600 -0.223 0.000 1.032 219 S CA 1.243 59.213 58.200 -0.383 0.000 1.005 219 S CB -0.188 62.945 63.200 -0.112 0.000 0.867 219 S HN 0.284 nan 8.310 nan 0.000 0.449 220 L N 1.654 122.825 121.223 -0.086 0.000 2.083 220 L HA -0.115 4.224 4.340 -0.001 0.000 0.209 220 L C 1.931 178.795 176.870 -0.010 0.000 1.083 220 L CA 0.829 55.651 54.840 -0.029 0.000 0.752 220 L CB -0.670 41.297 42.059 -0.153 0.000 0.899 220 L HN 0.224 nan 8.230 nan 0.000 0.433 221 N N -0.955 117.701 118.700 -0.073 0.000 2.453 221 N HA -0.153 4.587 4.740 -0.001 0.000 0.183 221 N C 1.669 177.302 175.510 0.204 0.000 1.041 221 N CA 0.705 53.764 53.050 0.015 0.000 0.900 221 N CB -0.284 38.238 38.487 0.059 0.000 0.961 221 N HN 0.357 nan 8.380 nan 0.000 0.443 222 H N -1.389 117.770 119.070 0.148 0.000 2.457 222 H HA -0.093 4.463 4.556 -0.001 0.000 0.297 222 H C 1.336 176.744 175.328 0.134 0.000 1.092 222 H CA 0.729 56.838 56.048 0.102 0.000 1.309 222 H CB -0.417 29.360 29.762 0.025 0.000 1.382 222 H HN 0.378 nan 8.280 nan 0.000 0.535 223 W N 0.170 121.542 121.300 0.120 0.000 2.358 223 W HA -0.171 4.488 4.660 -0.001 0.000 0.303 223 W C 2.147 178.871 176.519 0.342 0.000 1.208 223 W CA 0.902 58.339 57.345 0.154 0.000 1.274 223 W CB -0.874 28.596 29.460 0.016 0.000 1.138 223 W HN 0.152 nan 8.180 nan 0.000 0.515 224 Y N 0.056 120.601 120.300 0.408 0.000 2.263 224 Y HA -0.106 4.443 4.550 -0.001 0.000 0.292 224 Y C 2.359 178.409 175.900 0.250 0.000 1.130 224 Y CA 0.887 59.171 58.100 0.307 0.000 1.179 224 Y CB -1.298 37.267 38.460 0.175 0.000 0.998 224 Y HN -0.054 nan 8.280 nan 0.000 0.532 225 R N -1.014 119.699 120.500 0.355 0.000 2.120 225 R HA -0.165 4.175 4.340 -0.001 0.000 0.234 225 R C 2.024 178.385 176.300 0.102 0.000 1.123 225 R CA 1.327 57.548 56.100 0.202 0.000 0.975 225 R CB -0.225 30.171 30.300 0.159 0.000 0.866 225 R HN 0.187 nan 8.270 nan 0.000 0.446 226 M N -0.682 118.946 119.600 0.045 0.000 2.374 226 M HA -0.080 4.400 4.480 -0.001 0.000 0.264 226 M C 0.746 176.766 176.300 -0.466 0.000 1.067 226 M CA 1.369 56.531 55.300 -0.231 0.000 1.103 226 M CB -0.225 32.166 32.600 -0.349 0.000 1.402 226 M HN 0.051 nan 8.290 nan 0.000 0.444 227 F N -0.974 119.059 119.950 0.138 0.000 2.639 227 F HA 0.299 4.825 4.527 -0.001 0.000 0.300 227 F C 2.017 177.913 175.800 0.160 0.000 1.109 227 F CA -0.304 57.780 58.000 0.140 0.000 1.335 227 F CB -0.834 38.264 39.000 0.162 0.000 1.014 227 F HN 0.130 nan 8.300 nan 0.000 0.537 228 G N 1.657 110.582 108.800 0.207 0.000 2.446 228 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 228 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 228 G C -0.613 174.414 174.900 0.212 0.000 1.168 228 G CA 0.845 46.089 45.100 0.241 0.000 0.771 228 G HN 0.222 nan 8.290 nan 0.000 0.551 229 P HA -0.017 nan 4.420 nan 0.000 0.217 229 P C 2.057 179.403 177.300 0.076 0.000 1.150 229 P CA 1.529 64.665 63.100 0.060 0.000 0.832 229 P CB -0.165 31.545 31.700 0.016 0.000 0.787 230 T N -0.586 114.055 114.554 0.146 0.000 2.708 230 T HA -0.186 4.163 4.350 -0.001 0.000 0.266 230 T C 1.434 176.225 174.700 0.152 0.000 1.037 230 T CA 1.234 63.436 62.100 0.169 0.000 1.146 230 T CB -1.033 68.012 68.868 0.295 0.000 0.865 230 T HN 0.049 nan 8.240 nan 0.000 0.435 231 F N 2.244 122.242 119.950 0.081 0.000 2.095 231 F HA -0.104 4.422 4.527 -0.001 0.000 0.298 231 F C 2.207 178.022 175.800 0.025 0.000 1.104 231 F CA 1.479 59.503 58.000 0.040 0.000 1.232 231 F CB -0.518 38.512 39.000 0.050 0.000 0.987 231 F HN 0.196 nan 8.300 nan 0.000 0.475 232 E N -0.461 119.525 120.200 -0.356 0.000 2.153 232 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 232 E C 2.111 178.546 176.600 -0.276 0.000 0.988 232 E CA 1.716 57.849 56.400 -0.445 0.000 0.811 232 E CB -0.355 29.230 29.700 -0.191 0.000 0.746 232 E HN 0.439 nan 8.360 nan 0.000 0.466 233 T N 0.752 115.219 114.554 -0.145 0.000 2.746 233 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 233 T C 2.218 176.852 174.700 -0.110 0.000 1.039 233 T CA 1.577 63.621 62.100 -0.093 0.000 1.142 233 T CB -0.315 68.530 68.868 -0.038 0.000 0.866 233 T HN 0.275 nan 8.240 nan 0.000 0.444 234 S N 1.800 117.426 115.700 -0.124 0.000 2.383 234 S HA -0.091 4.379 4.470 -0.001 0.000 0.229 234 S C 2.065 176.586 174.600 -0.132 0.000 1.030 234 S CA 1.015 59.147 58.200 -0.114 0.000 1.002 234 S CB -0.729 62.426 63.200 -0.075 0.000 0.829 234 S HN 0.302 nan 8.310 nan 0.000 0.467 235 L N 2.505 123.586 121.223 -0.237 0.000 2.056 235 L HA 0.218 4.558 4.340 -0.001 0.000 0.207 235 L C 2.534 179.411 176.870 0.011 0.000 1.078 235 L CA 1.968 56.721 54.840 -0.145 0.000 0.749 235 L CB -1.369 40.435 42.059 -0.425 0.000 0.901 235 L HN 0.392 nan 8.230 nan 0.000 0.433 236 G N -0.369 108.388 108.800 -0.071 0.000 2.440 236 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.218 236 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.218 236 G C 1.576 176.501 174.900 0.042 0.000 1.154 236 G CA 1.218 46.317 45.100 -0.002 0.000 0.767 236 G HN 0.442 nan 8.290 nan 0.000 0.552 237 L N -0.007 121.209 121.223 -0.011 0.000 2.056 237 L HA 0.001 4.341 4.340 -0.001 0.000 0.207 237 L C 2.712 179.543 176.870 -0.066 0.000 1.078 237 L CA 1.361 56.178 54.840 -0.037 0.000 0.749 237 L CB -0.441 41.580 42.059 -0.063 0.000 0.901 237 L HN 0.346 nan 8.230 nan 0.000 0.433 238 E N 0.503 120.664 120.200 -0.065 0.000 2.049 238 E HA -0.266 4.083 4.350 -0.001 0.000 0.198 238 E C 2.121 178.573 176.600 -0.246 0.000 1.007 238 E CA 1.799 58.089 56.400 -0.183 0.000 0.809 238 E CB -0.122 29.523 29.700 -0.091 0.000 0.749 238 E HN 0.362 nan 8.360 nan 0.000 0.450 239 F N 0.480 120.405 119.950 -0.041 0.000 2.325 239 F HA -0.014 4.512 4.527 -0.001 0.000 0.299 239 F C 2.077 177.919 175.800 0.070 0.000 1.090 239 F CA 0.612 58.690 58.000 0.129 0.000 1.392 239 F CB -0.067 39.020 39.000 0.146 0.000 1.053 239 F HN 0.054 nan 8.300 nan 0.000 0.521 240 L N -0.732 120.560 121.223 0.115 0.000 2.191 240 L HA -0.134 4.206 4.340 -0.001 0.000 0.212 240 L C 2.630 179.483 176.870 -0.029 0.000 1.103 240 L CA 1.192 56.063 54.840 0.053 0.000 0.769 240 L CB -1.114 40.961 42.059 0.026 0.000 0.908 240 L HN 0.218 nan 8.230 nan 0.000 0.438 241 G N -0.877 107.826 108.800 -0.162 0.000 2.471 241 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.219 241 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.219 241 G C 1.224 175.967 174.900 -0.261 0.000 1.125 241 G CA 0.093 45.036 45.100 -0.263 0.000 0.775 241 G HN 0.231 nan 8.290 nan 0.000 0.548 242 F N 1.632 121.524 119.950 -0.097 0.000 2.604 242 F HA 0.060 4.587 4.527 -0.001 0.000 0.298 242 F C 2.708 178.490 175.800 -0.029 0.000 1.131 242 F CA 1.359 59.299 58.000 -0.099 0.000 1.457 242 F CB -0.078 38.814 39.000 -0.181 0.000 1.095 242 F HN 0.142 nan 8.300 nan 0.000 0.574 243 T N -3.093 111.541 114.554 0.133 0.000 3.086 243 T HA 0.362 4.711 4.350 -0.001 0.000 0.250 243 T C 1.110 175.847 174.700 0.062 0.000 1.074 243 T CA 0.166 62.329 62.100 0.105 0.000 0.988 243 T CB -0.361 68.575 68.868 0.112 0.000 0.988 243 T HN 0.109 nan 8.240 nan 0.000 0.530 244 G N 2.344 111.162 108.800 0.030 0.000 2.528 244 G HA2 0.495 4.454 3.960 -0.001 0.000 0.289 244 G HA3 0.495 4.454 3.960 -0.001 0.000 0.289 244 G C -1.304 173.613 174.900 0.029 0.000 1.192 244 G CA -1.498 43.608 45.100 0.011 0.000 0.921 244 G HN 0.044 nan 8.290 nan 0.000 0.512 245 P HA 0.004 nan 4.420 nan 0.000 0.224 245 P C 0.668 178.020 177.300 0.087 0.000 1.157 245 P CA 0.671 63.803 63.100 0.054 0.000 0.799 245 P CB 0.447 32.175 31.700 0.047 0.000 0.809 246 D N 0.195 120.640 120.400 0.075 0.000 2.117 246 D HA -0.117 4.522 4.640 -0.001 0.000 0.197 246 D C 2.052 178.495 176.300 0.238 0.000 0.987 246 D CA 0.834 54.938 54.000 0.173 0.000 0.829 246 D CB -0.965 39.801 40.800 -0.056 0.000 0.961 246 D HN -0.034 nan 8.370 nan 0.000 0.460 247 V N 0.825 120.803 119.914 0.106 0.000 2.490 247 V HA -0.264 3.855 4.120 -0.001 0.000 0.250 247 V C 2.150 178.327 176.094 0.139 0.000 1.061 247 V CA 1.748 64.118 62.300 0.117 0.000 1.064 247 V CB -0.239 31.619 31.823 0.059 0.000 0.670 247 V HN 0.191 nan 8.190 nan 0.000 0.461 248 Q N -0.536 119.334 119.800 0.115 0.000 2.084 248 Q HA -0.267 4.073 4.340 -0.001 0.000 0.202 248 Q C 2.215 178.257 176.000 0.071 0.000 0.978 248 Q CA 1.992 57.847 55.803 0.087 0.000 0.844 248 Q CB -0.148 28.632 28.738 0.069 0.000 0.898 248 Q HN 0.713 nan 8.270 nan 0.000 0.426 249 E N 0.346 120.594 120.200 0.080 0.000 2.107 249 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 249 E C 1.918 178.496 176.600 -0.037 0.000 0.982 249 E CA 1.524 57.920 56.400 -0.006 0.000 0.809 249 E CB -0.567 29.097 29.700 -0.059 0.000 0.756 249 E HN 0.313 nan 8.360 nan 0.000 0.459 250 G N 0.795 109.663 108.800 0.114 0.000 2.418 250 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 250 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 250 G C 1.515 176.486 174.900 0.117 0.000 1.158 250 G CA 0.979 46.170 45.100 0.152 0.000 0.771 250 G HN 0.356 nan 8.290 nan 0.000 0.545 251 L N 1.230 122.518 121.223 0.108 0.000 2.044 251 L HA 0.272 4.611 4.340 -0.001 0.000 0.205 251 L C 3.067 179.987 176.870 0.083 0.000 1.075 251 L CA 2.062 56.959 54.840 0.095 0.000 0.747 251 L CB -0.766 41.346 42.059 0.087 0.000 0.903 251 L HN 0.215 nan 8.230 nan 0.000 0.435 252 A N -0.223 122.622 122.820 0.042 0.000 1.908 252 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 252 A C 2.463 180.049 177.584 0.003 0.000 1.181 252 A CA 2.072 54.114 52.037 0.008 0.000 0.627 252 A CB -1.286 17.707 19.000 -0.012 0.000 0.818 252 A HN 0.595 nan 8.150 nan 0.000 0.445 253 A N -1.251 121.562 122.820 -0.011 0.000 1.902 253 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 253 A C 1.998 179.590 177.584 0.013 0.000 1.181 253 A CA 2.114 54.130 52.037 -0.034 0.000 0.623 253 A CB -0.901 18.041 19.000 -0.096 0.000 0.818 253 A HN 0.763 nan 8.150 nan 0.000 0.443 254 H N -0.483 118.575 119.070 -0.020 0.000 2.290 254 H HA -0.093 4.462 4.556 -0.001 0.000 0.298 254 H C 2.396 177.716 175.328 -0.014 0.000 1.087 254 H CA 2.043 58.091 56.048 0.001 0.000 1.291 254 H CB 0.097 29.878 29.762 0.031 0.000 1.369 254 H HN 0.270 nan 8.280 nan 0.000 0.492 255 R N 0.302 120.880 120.500 0.131 0.000 2.081 255 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 255 R C 1.878 178.155 176.300 -0.038 0.000 1.131 255 R CA 1.508 57.617 56.100 0.014 0.000 0.960 255 R CB -0.485 29.777 30.300 -0.064 0.000 0.856 255 R HN 0.604 nan 8.270 nan 0.000 0.436 256 Q N 0.523 120.301 119.800 -0.036 0.000 2.365 256 Q HA 0.091 4.431 4.340 -0.001 0.000 0.203 256 Q C 0.328 176.296 176.000 -0.054 0.000 0.929 256 Q CA 0.602 56.376 55.803 -0.049 0.000 0.948 256 Q CB 0.347 29.057 28.738 -0.046 0.000 1.043 256 Q HN 0.358 nan 8.270 nan 0.000 0.505 257 K N 0.951 121.310 120.400 -0.068 0.000 3.077 257 K HA -0.258 4.061 4.320 -0.001 0.000 0.264 257 K C -0.283 176.275 176.600 -0.070 0.000 1.008 257 K CA 1.713 57.950 56.287 -0.084 0.000 0.740 257 K CB -2.691 29.769 32.500 -0.066 0.000 1.273 257 K HN 0.665 nan 8.250 nan 0.000 0.477 258 R N -1.985 118.473 120.500 -0.069 0.000 2.888 258 R HA 0.837 5.176 4.340 -0.001 0.000 0.264 258 R C -2.927 173.332 176.300 -0.069 0.000 1.045 258 R CA -1.855 54.208 56.100 -0.062 0.000 0.962 258 R CB 1.095 31.360 30.300 -0.059 0.000 1.210 258 R HN 0.049 nan 8.270 nan 0.000 0.479 259 P HA 0.179 nan 4.420 nan 0.000 0.275 259 P C -0.870 176.350 177.300 -0.133 0.000 1.227 259 P CA -0.329 62.725 63.100 -0.076 0.000 0.781 259 P CB 1.146 32.812 31.700 -0.056 0.000 0.906 260 A N 2.513 125.213 122.820 -0.201 0.000 2.407 260 A HA 0.552 4.871 4.320 -0.001 0.000 0.248 260 A C 0.674 178.001 177.584 -0.429 0.000 1.082 260 A CA -0.197 51.579 52.037 -0.434 0.000 0.785 260 A CB -0.173 18.327 19.000 -0.833 0.000 1.020 260 A HN 0.595 nan 8.150 nan 0.000 0.489 261 R N 2.120 122.356 120.500 -0.440 0.000 2.477 261 R HA 0.569 4.908 4.340 -0.001 0.000 0.285 261 R C -0.741 175.414 176.300 -0.241 0.000 1.415 261 R CA -0.496 55.452 56.100 -0.253 0.000 1.446 261 R CB -0.436 29.785 30.300 -0.131 0.000 1.110 261 R HN 0.611 nan 8.270 nan 0.000 0.590 262 F N 0.000 119.946 119.950 -0.007 0.000 2.286 262 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 262 F CA 0.000 57.994 58.000 -0.009 0.000 1.383 262 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 262 F HN 0.000 nan 8.300 nan 0.000 0.574