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 2fys_1_A DATA FIRST_RESID 8 DATA SEQUENCE GPEMVRGQVF DVGPRYTNLS YIGEGAYGMV CSAYDNLNKV RVAIKKISPF DATA SEQUENCE EHQTYCQRTL REIKILLRFR HENIIGINDI IRAPTIEQMK DVYIVQDLME DATA SEQUENCE TDLYKLLKTQ HLSNDHICYF LYQILRGLKY IHSANVLHRD LKPSNLLLNT DATA SEQUENCE TCDLKICDFG LARVADPDHD HTGFLTEYVA TRWYRAPEIM LNSXGYTKSI DATA SEQUENCE DIWSVGCILA EMLSNRPIFP GKHYLDQLNH ILGILGSPSQ EDLNCIINLK DATA SEQUENCE ARNYLLSLPH KNKVPWNRLF PNADSKALDL LDKMLTFNPH KRIEVEQALA DATA SEQUENCE HPYLEQYYDP SDEPIAEAPF KFDMELDDLP KEKLKELIFE ETARFQPGY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 8 G C 0.000 174.920 174.900 0.033 0.000 0.946 8 G CA 0.000 45.117 45.100 0.028 0.000 0.502 9 P HA 0.515 nan 4.420 nan 0.000 0.282 9 P C -1.252 176.073 177.300 0.042 0.000 1.249 9 P CA 0.093 63.216 63.100 0.039 0.000 0.806 9 P CB 2.314 34.034 31.700 0.034 0.000 0.984 10 E N 2.273 122.506 120.200 0.055 0.000 4.170 10 E HA 0.166 4.527 4.350 0.019 0.000 0.199 10 E C -0.033 176.623 176.600 0.092 0.000 1.080 10 E CA -0.294 56.143 56.400 0.062 0.000 1.446 10 E CB 0.122 29.855 29.700 0.056 0.000 1.170 10 E HN 0.504 nan 8.360 nan 0.000 0.429 11 M N 0.174 119.822 119.600 0.081 0.000 2.231 11 M HA 0.082 4.573 4.480 0.019 0.000 0.299 11 M C 0.175 176.536 176.300 0.101 0.000 1.076 11 M CA 0.457 55.813 55.300 0.094 0.000 1.152 11 M CB 0.526 33.165 32.600 0.064 0.000 1.414 11 M HN -0.182 nan 8.290 nan 0.000 0.439 12 V N 1.784 121.769 119.914 0.119 0.000 2.697 12 V HA 0.360 4.492 4.120 0.019 0.000 0.300 12 V C 0.267 176.405 176.094 0.073 0.000 1.115 12 V CA -0.770 61.587 62.300 0.095 0.000 0.912 12 V CB 1.646 33.545 31.823 0.127 0.000 1.024 12 V HN 1.020 nan 8.190 nan 0.000 0.431 13 R N 2.973 123.494 120.500 0.035 0.000 3.844 13 R HA -0.288 4.063 4.340 0.019 0.000 0.414 13 R C 1.389 177.699 176.300 0.018 0.000 0.248 13 R CA 1.964 58.072 56.100 0.014 0.000 1.320 13 R CB -1.454 28.839 30.300 -0.012 0.000 0.937 13 R HN 1.004 nan 8.270 nan 0.000 0.585 14 G N 1.611 110.417 108.800 0.011 0.000 3.159 14 G HA2 0.072 4.043 3.960 0.019 0.000 0.232 14 G HA3 0.072 4.043 3.960 0.019 0.000 0.232 14 G C 0.506 175.421 174.900 0.025 0.000 1.116 14 G CA 0.163 45.269 45.100 0.010 0.000 0.767 14 G HN 0.425 nan 8.290 nan 0.000 0.547 15 Q N -0.263 119.569 119.800 0.054 0.000 2.838 15 Q HA 0.715 5.066 4.340 0.019 0.000 0.189 15 Q C -1.140 174.932 176.000 0.120 0.000 1.029 15 Q CA -1.070 54.780 55.803 0.079 0.000 0.919 15 Q CB 1.375 30.184 28.738 0.117 0.000 2.121 15 Q HN 0.238 nan 8.270 nan 0.000 0.455 16 V N -0.185 119.817 119.914 0.148 0.000 2.882 16 V HA 0.487 4.619 4.120 0.019 0.000 0.295 16 V C -2.135 174.076 176.094 0.196 0.000 1.273 16 V CA -0.618 61.789 62.300 0.178 0.000 0.949 16 V CB 1.832 33.715 31.823 0.100 0.000 1.071 16 V HN 0.644 nan 8.190 nan 0.000 0.432 17 F N 4.123 124.122 119.950 0.081 0.000 2.359 17 F HA 0.484 5.022 4.527 0.019 0.000 0.369 17 F C 0.372 176.068 175.800 -0.173 0.000 1.084 17 F CA -0.621 57.395 58.000 0.027 0.000 1.096 17 F CB 1.306 40.294 39.000 -0.021 0.000 1.335 17 F HN 0.505 nan 8.300 nan 0.000 0.457 18 D N 2.479 122.819 120.400 -0.099 0.000 2.671 18 D HA 0.082 4.733 4.640 0.019 0.000 0.228 18 D C 1.067 177.132 176.300 -0.391 0.000 1.102 18 D CA 0.328 54.252 54.000 -0.127 0.000 1.044 18 D CB 0.371 41.205 40.800 0.056 0.000 1.113 18 D HN 0.299 nan 8.370 nan 0.000 0.480 19 V N -0.541 119.176 119.914 -0.328 0.000 3.415 19 V HA 0.456 4.588 4.120 0.019 0.000 0.325 19 V C 1.154 177.275 176.094 0.044 0.000 1.313 19 V CA -0.034 62.120 62.300 -0.243 0.000 1.228 19 V CB -0.835 30.882 31.823 -0.176 0.000 1.131 19 V HN 0.387 nan 8.190 nan 0.000 0.433 20 G N 2.175 110.980 108.800 0.009 0.000 2.801 20 G HA2 -0.215 3.756 3.960 0.019 0.000 0.244 20 G HA3 -0.215 3.756 3.960 0.019 0.000 0.244 20 G C -0.917 174.001 174.900 0.030 0.000 1.385 20 G CA 0.073 45.194 45.100 0.035 0.000 0.894 20 G HN 0.464 nan 8.290 nan 0.000 0.562 21 P HA -0.011 nan 4.420 nan 0.000 0.242 21 P C 1.372 178.619 177.300 -0.088 0.000 1.197 21 P CA 0.982 64.067 63.100 -0.025 0.000 0.765 21 P CB 0.113 31.800 31.700 -0.021 0.000 0.936 22 R N -0.616 119.785 120.500 -0.166 0.000 2.127 22 R HA 0.000 4.352 4.340 0.019 0.000 0.217 22 R C 0.057 175.990 176.300 -0.611 0.000 1.074 22 R CA 0.621 56.465 56.100 -0.427 0.000 0.991 22 R CB 0.002 29.936 30.300 -0.610 0.000 0.895 22 R HN 0.096 nan 8.270 nan 0.000 0.450 23 Y N 0.737 120.998 120.300 -0.065 0.000 2.334 23 Y HA 0.300 4.861 4.550 0.019 0.000 0.336 23 Y C 0.105 175.990 175.900 -0.025 0.000 0.960 23 Y CA -0.706 57.357 58.100 -0.062 0.000 1.164 23 Y CB 1.877 40.294 38.460 -0.073 0.000 1.155 23 Y HN -0.000 nan 8.280 nan 0.000 0.478 24 T N -1.468 113.162 114.554 0.128 0.000 2.742 24 T HA 0.384 4.745 4.350 0.019 0.000 0.282 24 T C -0.358 174.414 174.700 0.119 0.000 1.025 24 T CA -1.285 60.880 62.100 0.108 0.000 1.020 24 T CB 1.184 70.112 68.868 0.099 0.000 1.317 24 T HN 0.596 nan 8.240 nan 0.000 0.538 25 N N 0.409 119.151 118.700 0.069 0.000 2.696 25 N HA -0.133 4.618 4.740 0.019 0.000 0.256 25 N C -0.799 174.723 175.510 0.021 0.000 1.031 25 N CA 0.177 53.250 53.050 0.040 0.000 0.730 25 N CB -1.709 36.802 38.487 0.039 0.000 0.894 25 N HN 0.543 nan 8.380 nan 0.000 0.544 26 L N 0.370 121.582 121.223 -0.019 0.000 2.466 26 L HA 0.447 4.799 4.340 0.019 0.000 0.257 26 L C 1.078 177.910 176.870 -0.065 0.000 1.189 26 L CA 0.256 55.046 54.840 -0.082 0.000 0.813 26 L CB 0.965 42.900 42.059 -0.208 0.000 1.118 26 L HN 0.454 nan 8.230 nan 0.000 0.471 27 S N -0.265 115.391 115.700 -0.074 0.000 2.543 27 S HA 0.367 4.849 4.470 0.019 0.000 0.273 27 S C -1.112 173.492 174.600 0.006 0.000 1.152 27 S CA -0.880 57.310 58.200 -0.016 0.000 0.910 27 S CB 0.459 63.656 63.200 -0.005 0.000 1.105 27 S HN 0.405 nan 8.310 nan 0.000 0.465 28 Y N 4.428 124.682 120.300 -0.078 0.000 2.544 28 Y HA 0.424 4.985 4.550 0.019 0.000 0.330 28 Y C 0.760 176.642 175.900 -0.030 0.000 1.136 28 Y CA -0.572 57.496 58.100 -0.054 0.000 1.417 28 Y CB 0.357 38.807 38.460 -0.017 0.000 1.229 28 Y HN 0.768 nan 8.280 nan 0.000 0.532 29 I N 4.095 124.423 120.570 -0.404 0.000 3.326 29 I HA 0.737 4.919 4.170 0.019 0.000 0.336 29 I C 0.354 176.178 176.117 -0.489 0.000 1.543 29 I CA 0.118 61.189 61.300 -0.381 0.000 1.013 29 I CB -0.061 37.835 38.000 -0.172 0.000 1.468 29 I HN 0.816 nan 8.210 nan 0.000 0.515 30 G N 1.016 109.223 108.800 -0.987 0.000 2.384 30 G HA2 -0.008 3.963 3.960 0.019 0.000 0.668 30 G HA3 -0.008 3.963 3.960 0.019 0.000 0.668 30 G C -1.353 173.384 174.900 -0.271 0.000 1.280 30 G CA -0.746 44.009 45.100 -0.576 0.000 0.992 30 G HN 0.280 nan 8.290 nan 0.000 0.512 31 E N -0.897 119.272 120.200 -0.051 0.000 2.378 31 E HA 0.801 5.163 4.350 0.019 0.000 0.265 31 E C 0.460 177.078 176.600 0.029 0.000 0.932 31 E CA 0.086 56.530 56.400 0.074 0.000 0.795 31 E CB 1.829 31.602 29.700 0.121 0.000 1.296 31 E HN 1.398 nan 8.360 nan 0.000 0.438 32 G N -0.854 107.984 108.800 0.062 0.000 2.815 32 G HA2 0.465 4.437 3.960 0.019 0.000 0.305 32 G HA3 0.465 4.437 3.960 0.019 0.000 0.305 32 G C -0.068 174.860 174.900 0.046 0.000 1.277 32 G CA 0.044 45.179 45.100 0.059 0.000 0.795 32 G HN 0.384 nan 8.290 nan 0.000 0.528 33 A N -1.372 121.463 122.820 0.025 0.000 2.119 33 A HA 0.208 4.539 4.320 0.019 0.000 0.217 33 A C 1.454 178.880 177.584 -0.263 0.000 1.153 33 A CA 1.229 53.174 52.037 -0.152 0.000 0.692 33 A CB -0.450 18.366 19.000 -0.306 0.000 0.799 33 A HN 0.549 nan 8.150 nan 0.000 0.458 34 Y N -0.941 119.352 120.300 -0.012 0.000 2.457 34 Y HA 0.409 4.970 4.550 0.018 0.000 0.263 34 Y C 1.668 177.520 175.900 -0.081 0.000 1.164 34 Y CA 0.084 58.154 58.100 -0.050 0.000 1.274 34 Y CB 0.046 38.473 38.460 -0.054 0.000 1.097 34 Y HN 0.472 nan 8.280 nan 0.000 0.523 35 G N 0.484 109.327 108.800 0.072 0.000 2.594 35 G HA2 -0.246 3.725 3.960 0.019 0.000 0.217 35 G HA3 -0.246 3.725 3.960 0.019 0.000 0.217 35 G C -0.449 174.522 174.900 0.117 0.000 1.163 35 G CA -0.491 44.633 45.100 0.041 0.000 1.074 35 G HN 0.020 nan 8.290 nan 0.000 0.589 36 M N 1.195 120.873 119.600 0.131 0.000 2.246 36 M HA 0.575 5.066 4.480 0.019 0.000 0.350 36 M C -0.254 176.254 176.300 0.346 0.000 1.406 36 M CA 0.080 55.547 55.300 0.278 0.000 1.089 36 M CB 0.754 33.538 32.600 0.306 0.000 1.782 36 M HN 0.820 nan 8.290 nan 0.000 0.457 37 V N 6.616 126.732 119.914 0.336 0.000 2.462 37 V HA 0.510 4.641 4.120 0.019 0.000 0.288 37 V C -0.647 175.514 176.094 0.112 0.000 1.020 37 V CA -0.757 61.667 62.300 0.207 0.000 0.857 37 V CB 0.888 32.763 31.823 0.087 0.000 1.013 37 V HN 1.105 nan 8.190 nan 0.000 0.431 38 C N 2.606 121.937 119.300 0.052 0.000 2.848 38 C HA 0.974 5.445 4.460 0.019 0.000 0.317 38 C C 0.634 175.550 174.990 -0.122 0.000 1.260 38 C CA -0.562 58.402 59.018 -0.091 0.000 1.656 38 C CB 1.460 29.048 27.740 -0.253 0.000 2.174 38 C HN 0.840 nan 8.230 nan 0.000 0.479 39 S N 1.406 117.044 115.700 -0.104 0.000 2.681 39 S HA 0.902 5.384 4.470 0.019 0.000 0.270 39 S C -0.171 174.389 174.600 -0.066 0.000 1.209 39 S CA 0.146 58.306 58.200 -0.066 0.000 0.988 39 S CB 1.195 64.374 63.200 -0.034 0.000 1.006 39 S HN 2.456 nan 8.310 nan 0.000 0.558 40 A N -0.036 122.785 122.820 0.002 0.000 2.586 40 A HA 0.593 4.925 4.320 0.019 0.000 0.290 40 A C -2.075 175.611 177.584 0.170 0.000 1.086 40 A CA -0.744 51.331 52.037 0.063 0.000 0.665 40 A CB 0.573 19.602 19.000 0.047 0.000 1.279 40 A HN 1.035 nan 8.150 nan 0.000 0.423 41 Y N 1.515 121.852 120.300 0.061 0.000 2.342 41 Y HA 0.492 5.054 4.550 0.019 0.000 0.338 41 Y C -0.267 175.665 175.900 0.055 0.000 0.965 41 Y CA -1.050 57.078 58.100 0.047 0.000 1.159 41 Y CB 1.059 39.525 38.460 0.010 0.000 1.157 41 Y HN 0.675 nan 8.280 nan 0.000 0.486 42 D N 5.049 125.175 120.400 -0.457 0.000 2.338 42 D HA 0.018 4.669 4.640 0.019 0.000 0.255 42 D C 0.391 176.140 176.300 -0.918 0.000 1.237 42 D CA 0.373 54.059 54.000 -0.523 0.000 0.883 42 D CB 0.543 41.198 40.800 -0.242 0.000 1.087 42 D HN 0.717 nan 8.370 nan 0.000 0.485 43 N N 3.345 121.622 118.700 -0.705 0.000 2.459 43 N HA -0.112 4.640 4.740 0.019 0.000 0.181 43 N C 1.349 176.672 175.510 -0.311 0.000 1.046 43 N CA 0.197 52.960 53.050 -0.478 0.000 0.904 43 N CB 0.458 38.815 38.487 -0.216 0.000 0.964 43 N HN 0.426 nan 8.380 nan 0.000 0.444 44 L N 1.164 122.191 121.223 -0.325 0.000 2.145 44 L HA 0.117 4.468 4.340 0.019 0.000 0.201 44 L C 0.697 177.475 176.870 -0.154 0.000 1.075 44 L CA 1.667 56.386 54.840 -0.202 0.000 0.773 44 L CB -0.359 41.585 42.059 -0.192 0.000 0.936 44 L HN -0.083 nan 8.230 nan 0.000 0.451 45 N N -0.322 118.274 118.700 -0.175 0.000 2.270 45 N HA 0.046 4.798 4.740 0.019 0.000 0.198 45 N C -0.310 175.134 175.510 -0.110 0.000 1.117 45 N CA -0.007 52.980 53.050 -0.106 0.000 0.845 45 N CB 0.062 38.507 38.487 -0.071 0.000 0.980 45 N HN 0.072 nan 8.380 nan 0.000 0.486 46 K N -0.656 119.622 120.400 -0.203 0.000 3.078 46 K HA -0.165 4.167 4.320 0.019 0.000 0.261 46 K C -0.511 176.095 176.600 0.011 0.000 0.947 46 K CA 0.707 56.916 56.287 -0.130 0.000 0.702 46 K CB -1.890 30.657 32.500 0.077 0.000 1.318 46 K HN 0.261 nan 8.250 nan 0.000 0.473 47 V N -3.630 116.213 119.914 -0.119 0.000 3.158 47 V HA 0.732 4.863 4.120 0.019 0.000 0.315 47 V C -0.187 175.952 176.094 0.074 0.000 1.148 47 V CA -1.289 61.031 62.300 0.034 0.000 1.042 47 V CB 2.222 34.051 31.823 0.010 0.000 1.101 47 V HN 0.080 nan 8.190 nan 0.000 0.448 48 R N 1.058 121.630 120.500 0.120 0.000 2.265 48 R HA 0.724 5.075 4.340 0.019 0.000 0.328 48 R C -0.575 175.766 176.300 0.068 0.000 0.969 48 R CA -0.072 56.106 56.100 0.131 0.000 0.832 48 R CB 0.827 31.198 30.300 0.118 0.000 1.139 48 R HN 1.115 nan 8.270 nan 0.000 0.457 49 V N 0.677 120.630 119.914 0.064 0.000 3.234 49 V HA 0.978 5.109 4.120 0.019 0.000 0.317 49 V C -0.416 175.673 176.094 -0.008 0.000 1.147 49 V CA -0.988 61.328 62.300 0.026 0.000 1.037 49 V CB 1.777 33.620 31.823 0.033 0.000 1.148 49 V HN 0.744 nan 8.190 nan 0.000 0.455 50 A N 1.437 124.235 122.820 -0.036 0.000 2.331 50 A HA 0.890 5.221 4.320 0.019 0.000 0.320 50 A C -0.704 176.840 177.584 -0.066 0.000 1.138 50 A CA -0.663 51.347 52.037 -0.045 0.000 0.790 50 A CB 0.654 19.632 19.000 -0.038 0.000 1.206 50 A HN 0.852 nan 8.150 nan 0.000 0.470 51 I N 2.913 123.458 120.570 -0.041 0.000 2.447 51 I HA 0.320 4.501 4.170 0.019 0.000 0.287 51 I C -0.212 176.004 176.117 0.165 0.000 1.023 51 I CA -0.630 60.675 61.300 0.008 0.000 1.083 51 I CB 2.104 40.095 38.000 -0.014 0.000 1.245 51 I HN 0.791 nan 8.210 nan 0.000 0.434 52 K N 5.846 126.313 120.400 0.111 0.000 2.182 52 K HA 0.551 4.882 4.320 0.019 0.000 0.262 52 K C -0.918 175.729 176.600 0.079 0.000 0.957 52 K CA -0.965 55.396 56.287 0.124 0.000 0.842 52 K CB 2.651 35.142 32.500 -0.016 0.000 1.099 52 K HN 0.432 nan 8.250 nan 0.000 0.438 53 K N 4.556 124.972 120.400 0.028 0.000 2.185 53 K HA 0.332 4.663 4.320 0.019 0.000 0.269 53 K C -1.126 175.320 176.600 -0.257 0.000 0.987 53 K CA -0.635 55.468 56.287 -0.307 0.000 0.865 53 K CB 0.782 32.926 32.500 -0.593 0.000 1.090 53 K HN 0.716 nan 8.250 nan 0.000 0.450 54 I N 2.843 123.211 120.570 -0.337 0.000 2.436 54 I HA 0.160 4.342 4.170 0.019 0.000 0.289 54 I C -0.551 175.386 176.117 -0.300 0.000 1.010 54 I CA -0.777 60.389 61.300 -0.223 0.000 1.098 54 I CB 2.244 40.153 38.000 -0.152 0.000 1.266 54 I HN 0.529 nan 8.210 nan 0.000 0.434 55 S N 7.061 122.602 115.700 -0.265 0.000 2.222 55 S HA 0.284 4.765 4.470 0.019 0.000 0.173 55 S C -1.773 172.656 174.600 -0.286 0.000 1.466 55 S CA -0.979 57.073 58.200 -0.248 0.000 1.184 55 S CB 0.052 63.147 63.200 -0.175 0.000 1.168 55 S HN 0.551 nan 8.310 nan 0.000 0.475 56 P HA 0.196 nan 4.420 nan 0.000 0.214 56 P C 0.638 177.819 177.300 -0.198 0.000 1.110 56 P CA 0.386 63.263 63.100 -0.372 0.000 0.659 56 P CB -0.102 31.297 31.700 -0.502 0.000 0.803 57 F N -0.568 119.425 119.950 0.072 0.000 2.599 57 F HA -0.324 4.214 4.527 0.018 0.000 0.616 57 F C 2.028 177.868 175.800 0.066 0.000 0.497 57 F CA 2.263 60.295 58.000 0.054 0.000 0.694 57 F CB -2.364 36.650 39.000 0.023 0.000 1.569 57 F HN 0.173 nan 8.300 nan 0.000 0.251 58 E N -1.055 119.312 120.200 0.278 0.000 2.208 58 E HA -0.118 4.244 4.350 0.019 0.000 0.193 58 E C 0.077 176.690 176.600 0.021 0.000 0.988 58 E CA 1.292 57.776 56.400 0.140 0.000 0.828 58 E CB -0.297 29.481 29.700 0.130 0.000 0.763 58 E HN 0.520 nan 8.360 nan 0.000 0.478 59 H N 0.748 119.859 119.070 0.069 0.000 2.623 59 H HA 0.105 4.672 4.556 0.019 0.000 0.299 59 H C 0.824 176.206 175.328 0.090 0.000 1.052 59 H CA -0.364 55.753 56.048 0.114 0.000 1.231 59 H CB 1.063 30.953 29.762 0.214 0.000 1.389 59 H HN -0.057 nan 8.280 nan 0.000 0.469 60 Q N 2.131 121.990 119.800 0.099 0.000 2.045 60 Q HA -0.182 4.169 4.340 0.019 0.000 0.206 60 Q C 1.698 177.665 176.000 -0.056 0.000 0.991 60 Q CA 2.592 58.401 55.803 0.011 0.000 0.851 60 Q CB -0.103 28.609 28.738 -0.042 0.000 0.911 60 Q HN 0.834 nan 8.270 nan 0.000 0.418 61 T N -2.423 112.058 114.554 -0.121 0.000 2.962 61 T HA -0.131 4.230 4.350 0.019 0.000 0.270 61 T C 1.537 176.053 174.700 -0.306 0.000 1.088 61 T CA 1.137 63.060 62.100 -0.295 0.000 1.127 61 T CB -0.459 68.164 68.868 -0.408 0.000 0.883 61 T HN 0.260 nan 8.240 nan 0.000 0.493 62 Y N -0.228 120.037 120.300 -0.059 0.000 2.523 62 Y HA 0.305 4.866 4.550 0.020 0.000 0.279 62 Y C 2.659 178.499 175.900 -0.099 0.000 1.139 62 Y CA -0.786 57.258 58.100 -0.093 0.000 1.296 62 Y CB -0.289 38.104 38.460 -0.111 0.000 1.045 62 Y HN 0.319 nan 8.280 nan 0.000 0.538 63 C N -0.528 118.788 119.300 0.027 0.000 2.485 63 C HA -0.088 4.383 4.460 0.019 0.000 0.278 63 C C 2.484 177.454 174.990 -0.033 0.000 1.356 63 C CA 0.705 59.714 59.018 -0.015 0.000 1.747 63 C CB -0.558 27.197 27.740 0.025 0.000 2.001 63 C HN 0.560 nan 8.230 nan 0.000 0.501 64 Q N 0.483 120.238 119.800 -0.076 0.000 2.083 64 Q HA -0.092 4.259 4.340 0.019 0.000 0.198 64 Q C 2.302 178.250 176.000 -0.086 0.000 0.969 64 Q CA 1.050 56.793 55.803 -0.099 0.000 0.838 64 Q CB -0.222 28.415 28.738 -0.168 0.000 0.900 64 Q HN 0.653 nan 8.270 nan 0.000 0.436 65 R N 0.391 120.832 120.500 -0.098 0.000 2.073 65 R HA -0.091 4.260 4.340 0.019 0.000 0.234 65 R C 2.412 178.753 176.300 0.068 0.000 1.134 65 R CA 1.741 57.815 56.100 -0.043 0.000 0.952 65 R CB -0.634 29.614 30.300 -0.087 0.000 0.850 65 R HN 0.203 nan 8.270 nan 0.000 0.433 66 T N 2.028 116.625 114.554 0.072 0.000 2.595 66 T HA -0.153 4.209 4.350 0.019 0.000 0.264 66 T C 1.827 176.527 174.700 0.001 0.000 1.058 66 T CA 1.180 63.309 62.100 0.049 0.000 1.166 66 T CB -0.322 68.524 68.868 -0.036 0.000 0.863 66 T HN 0.171 nan 8.240 nan 0.000 0.415 67 L N 0.440 121.662 121.223 -0.002 0.000 2.187 67 L HA -0.143 4.208 4.340 0.019 0.000 0.213 67 L C 2.778 179.646 176.870 -0.004 0.000 1.100 67 L CA 1.443 56.289 54.840 0.010 0.000 0.765 67 L CB -0.174 41.898 42.059 0.021 0.000 0.904 67 L HN 0.224 nan 8.230 nan 0.000 0.437 68 R N -0.557 119.926 120.500 -0.028 0.000 2.062 68 R HA -0.182 4.170 4.340 0.019 0.000 0.226 68 R C 2.114 178.370 176.300 -0.074 0.000 1.125 68 R CA 1.311 57.369 56.100 -0.070 0.000 0.966 68 R CB -0.179 30.063 30.300 -0.096 0.000 0.861 68 R HN 0.269 nan 8.270 nan 0.000 0.433 69 E N 1.358 121.546 120.200 -0.019 0.000 2.118 69 E HA -0.165 4.197 4.350 0.019 0.000 0.195 69 E C 1.697 178.243 176.600 -0.090 0.000 0.992 69 E CA 1.392 57.779 56.400 -0.020 0.000 0.804 69 E CB -0.172 29.522 29.700 -0.009 0.000 0.741 69 E HN 0.295 nan 8.360 nan 0.000 0.458 70 I N -0.014 120.512 120.570 -0.074 0.000 2.233 70 I HA -0.176 4.005 4.170 0.019 0.000 0.243 70 I C 2.600 178.699 176.117 -0.029 0.000 1.093 70 I CA 1.217 62.481 61.300 -0.060 0.000 1.380 70 I CB -0.287 37.693 38.000 -0.034 0.000 1.067 70 I HN 0.106 nan 8.210 nan 0.000 0.413 71 K N 1.486 121.884 120.400 -0.003 0.000 2.057 71 K HA -0.128 4.204 4.320 0.019 0.000 0.206 71 K C 2.080 178.714 176.600 0.056 0.000 1.050 71 K CA 1.421 57.750 56.287 0.070 0.000 0.935 71 K CB -0.000 32.594 32.500 0.157 0.000 0.715 71 K HN 0.236 nan 8.250 nan 0.000 0.439 72 I N 0.545 121.020 120.570 -0.158 0.000 2.286 72 I HA -0.214 3.968 4.170 0.019 0.000 0.245 72 I C 1.837 177.613 176.117 -0.568 0.000 1.104 72 I CA 0.509 61.515 61.300 -0.490 0.000 1.397 72 I CB -0.115 37.410 38.000 -0.792 0.000 1.072 72 I HN 0.129 nan 8.210 nan 0.000 0.417 73 L N -0.024 120.957 121.223 -0.404 0.000 2.291 73 L HA -0.099 4.253 4.340 0.019 0.000 0.214 73 L C 2.098 178.910 176.870 -0.097 0.000 1.120 73 L CA 1.362 56.020 54.840 -0.304 0.000 0.799 73 L CB -0.649 41.266 42.059 -0.239 0.000 0.925 73 L HN 0.188 nan 8.230 nan 0.000 0.446 74 L N -0.861 120.337 121.223 -0.042 0.000 2.162 74 L HA -0.052 4.300 4.340 0.019 0.000 0.205 74 L C 2.659 179.577 176.870 0.080 0.000 1.086 74 L CA 1.446 56.314 54.840 0.047 0.000 0.778 74 L CB -0.532 41.574 42.059 0.078 0.000 0.928 74 L HN 0.210 nan 8.230 nan 0.000 0.446 75 R N -1.687 118.871 120.500 0.097 0.000 2.100 75 R HA -0.040 4.311 4.340 0.019 0.000 0.220 75 R C 0.522 177.030 176.300 0.346 0.000 1.091 75 R CA 0.079 56.286 56.100 0.179 0.000 0.986 75 R CB -0.079 30.335 30.300 0.189 0.000 0.888 75 R HN 0.022 nan 8.270 nan 0.000 0.444 76 F N 1.243 121.263 119.950 0.117 0.000 2.539 76 F HA 0.158 4.697 4.527 0.019 0.000 0.340 76 F C 0.644 176.471 175.800 0.045 0.000 1.185 76 F CA 0.189 58.282 58.000 0.154 0.000 1.333 76 F CB 0.449 39.478 39.000 0.050 0.000 1.152 76 F HN 0.043 nan 8.300 nan 0.000 0.602 77 R N 1.507 122.076 120.500 0.115 0.000 3.179 77 R HA 0.200 4.552 4.340 0.019 0.000 0.231 77 R C -1.848 174.302 176.300 -0.250 0.000 1.796 77 R CA -0.401 55.683 56.100 -0.027 0.000 1.233 77 R CB 0.272 30.603 30.300 0.052 0.000 1.545 77 R HN 0.847 nan 8.270 nan 0.000 0.552 78 H N -0.349 118.452 119.070 -0.447 0.000 2.865 78 H HA 0.218 4.786 4.556 0.019 0.000 0.372 78 H C 0.417 175.593 175.328 -0.254 0.000 1.173 78 H CA -0.531 55.209 56.048 -0.515 0.000 1.147 78 H CB 2.205 31.452 29.762 -0.857 0.000 1.805 78 H HN 0.382 nan 8.280 nan 0.000 0.553 79 E N 1.370 121.206 120.200 -0.606 0.000 2.072 79 E HA -0.136 4.226 4.350 0.019 0.000 0.191 79 E C -0.144 176.388 176.600 -0.113 0.000 0.985 79 E CA 1.055 57.270 56.400 -0.309 0.000 0.801 79 E CB 0.137 29.636 29.700 -0.335 0.000 0.750 79 E HN 0.657 nan 8.360 nan 0.000 0.452 80 N N 0.248 118.989 118.700 0.068 0.000 2.455 80 N HA 0.246 4.998 4.740 0.019 0.000 0.258 80 N C -0.986 174.589 175.510 0.108 0.000 1.158 80 N CA 0.207 53.312 53.050 0.091 0.000 0.893 80 N CB 0.688 39.217 38.487 0.069 0.000 1.173 80 N HN 0.051 nan 8.380 nan 0.000 0.503 81 I N 0.670 121.293 120.570 0.087 0.000 2.571 81 I HA 0.224 4.405 4.170 0.019 0.000 0.286 81 I C -0.578 175.568 176.117 0.047 0.000 1.134 81 I CA -1.098 60.261 61.300 0.098 0.000 1.052 81 I CB 1.675 39.722 38.000 0.078 0.000 1.237 81 I HN -0.006 nan 8.210 nan 0.000 0.435 82 I N 5.069 125.678 120.570 0.064 0.000 2.948 82 I HA 0.271 4.453 4.170 0.019 0.000 0.290 82 I C 0.850 176.964 176.117 -0.006 0.000 1.226 82 I CA 1.056 62.371 61.300 0.025 0.000 1.413 82 I CB 0.742 38.767 38.000 0.040 0.000 1.352 82 I HN 0.661 nan 8.210 nan 0.000 0.597 83 G N 6.037 114.828 108.800 -0.015 0.000 3.209 83 G HA2 0.660 4.631 3.960 0.019 0.000 0.236 83 G HA3 0.660 4.631 3.960 0.019 0.000 0.236 83 G C -1.069 173.814 174.900 -0.029 0.000 1.329 83 G CA -0.631 44.457 45.100 -0.019 0.000 1.015 83 G HN 0.551 nan 8.290 nan 0.000 0.571 84 I N 1.668 122.232 120.570 -0.011 0.000 2.583 84 I HA 0.156 4.337 4.170 0.019 0.000 0.276 84 I C 0.225 176.349 176.117 0.011 0.000 1.089 84 I CA -0.662 60.617 61.300 -0.035 0.000 1.103 84 I CB 1.825 39.791 38.000 -0.057 0.000 1.209 84 I HN 0.343 nan 8.210 nan 0.000 0.484 85 N N 2.739 121.438 118.700 -0.002 0.000 2.120 85 N HA -0.095 4.657 4.740 0.019 0.000 0.188 85 N C 0.271 175.824 175.510 0.071 0.000 1.024 85 N CA 1.347 54.428 53.050 0.052 0.000 0.852 85 N CB 0.087 38.597 38.487 0.037 0.000 1.003 85 N HN 0.579 nan 8.380 nan 0.000 0.424 86 D N -1.429 118.891 120.400 -0.134 0.000 2.622 86 D HA 0.514 5.166 4.640 0.019 0.000 0.255 86 D C -1.498 174.406 176.300 -0.659 0.000 1.246 86 D CA -0.537 53.251 54.000 -0.353 0.000 0.795 86 D CB 1.789 42.578 40.800 -0.019 0.000 1.369 86 D HN -0.166 nan 8.370 nan 0.000 0.425 87 I N 1.687 121.703 120.570 -0.924 0.000 2.607 87 I HA 0.431 4.612 4.170 0.019 0.000 0.290 87 I C -0.731 175.235 176.117 -0.252 0.000 1.129 87 I CA -0.687 60.256 61.300 -0.594 0.000 1.042 87 I CB 2.099 39.663 38.000 -0.727 0.000 1.242 87 I HN 0.280 nan 8.210 nan 0.000 0.421 88 I N 6.408 126.943 120.570 -0.058 0.000 2.406 88 I HA 0.574 4.755 4.170 0.019 0.000 0.290 88 I C -0.427 175.801 176.117 0.185 0.000 0.999 88 I CA -0.536 60.816 61.300 0.086 0.000 1.124 88 I CB 1.678 39.737 38.000 0.099 0.000 1.289 88 I HN 0.613 nan 8.210 nan 0.000 0.441 89 R N 4.634 125.221 120.500 0.146 0.000 2.680 89 R HA 0.818 5.169 4.340 0.019 0.000 0.269 89 R C -1.161 175.236 176.300 0.160 0.000 1.026 89 R CA -0.913 55.288 56.100 0.169 0.000 0.889 89 R CB 1.333 31.720 30.300 0.144 0.000 1.241 89 R HN 0.544 nan 8.270 nan 0.000 0.463 90 A N 2.284 125.215 122.820 0.186 0.000 2.547 90 A HA 0.217 4.548 4.320 0.019 0.000 0.233 90 A C -1.579 176.126 177.584 0.202 0.000 1.067 90 A CA -0.947 51.190 52.037 0.167 0.000 0.763 90 A CB -0.354 18.729 19.000 0.137 0.000 1.007 90 A HN 0.734 nan 8.150 nan 0.000 0.506 91 P HA -0.059 nan 4.420 nan 0.000 0.218 91 P C 0.598 178.063 177.300 0.276 0.000 1.148 91 P CA 2.008 65.205 63.100 0.161 0.000 0.822 91 P CB -0.009 31.752 31.700 0.102 0.000 0.784 92 T N -4.423 110.264 114.554 0.223 0.000 2.863 92 T HA 0.350 4.711 4.350 0.019 0.000 0.285 92 T C 0.883 175.534 174.700 -0.083 0.000 1.009 92 T CA -0.945 61.229 62.100 0.122 0.000 0.989 92 T CB 1.196 70.064 68.868 0.001 0.000 1.004 92 T HN -0.091 nan 8.240 nan 0.000 0.455 93 I N 1.193 121.350 120.570 -0.687 0.000 2.248 93 I HA -0.234 3.948 4.170 0.019 0.000 0.248 93 I C 2.041 177.903 176.117 -0.426 0.000 1.107 93 I CA 1.835 62.599 61.300 -0.892 0.000 1.373 93 I CB -0.048 37.250 38.000 -1.170 0.000 1.055 93 I HN 0.851 nan 8.210 nan 0.000 0.418 94 E N 0.580 120.598 120.200 -0.303 0.000 2.118 94 E HA -0.290 4.071 4.350 0.019 0.000 0.195 94 E C 2.161 178.667 176.600 -0.156 0.000 0.992 94 E CA 1.700 57.977 56.400 -0.205 0.000 0.804 94 E CB -0.179 29.436 29.700 -0.141 0.000 0.741 94 E HN 0.681 nan 8.360 nan 0.000 0.458 95 Q N -0.103 119.633 119.800 -0.106 0.000 2.212 95 Q HA 0.084 4.435 4.340 0.019 0.000 0.199 95 Q C 0.814 176.789 176.000 -0.043 0.000 0.950 95 Q CA 0.088 55.863 55.803 -0.047 0.000 0.863 95 Q CB 0.064 28.806 28.738 0.006 0.000 0.944 95 Q HN 0.289 nan 8.270 nan 0.000 0.465 96 M N 1.941 121.507 119.600 -0.057 0.000 2.356 96 M HA -0.040 4.451 4.480 0.019 0.000 0.348 96 M C -0.323 175.857 176.300 -0.200 0.000 1.595 96 M CA 1.064 56.349 55.300 -0.025 0.000 1.095 96 M CB 0.240 32.886 32.600 0.077 0.000 1.963 96 M HN -0.023 nan 8.290 nan 0.000 0.459 97 K N 2.713 123.135 120.400 0.038 0.000 2.554 97 K HA 0.264 4.595 4.320 0.019 0.000 0.211 97 K C -1.070 175.771 176.600 0.402 0.000 1.226 97 K CA -0.237 56.153 56.287 0.171 0.000 1.025 97 K CB 0.996 33.537 32.500 0.068 0.000 1.021 97 K HN 0.607 nan 8.250 nan 0.000 0.600 98 D N 0.623 121.190 120.400 0.278 0.000 2.837 98 D HA 0.237 4.889 4.640 0.019 0.000 0.220 98 D C -1.300 174.915 176.300 -0.142 0.000 1.236 98 D CA -0.392 53.584 54.000 -0.039 0.000 0.838 98 D CB 3.199 43.839 40.800 -0.267 0.000 1.647 98 D HN -0.274 nan 8.370 nan 0.000 0.486 99 V N 2.387 122.105 119.914 -0.328 0.000 2.487 99 V HA 0.388 4.519 4.120 0.019 0.000 0.298 99 V C -1.065 174.757 176.094 -0.452 0.000 1.028 99 V CA -0.668 61.477 62.300 -0.258 0.000 0.860 99 V CB 1.289 33.026 31.823 -0.144 0.000 0.991 99 V HN 0.403 nan 8.190 nan 0.000 0.427 100 Y N 4.587 124.824 120.300 -0.106 0.000 2.331 100 Y HA 0.606 5.168 4.550 0.019 0.000 0.338 100 Y C 0.232 176.019 175.900 -0.188 0.000 0.976 100 Y CA -0.643 57.377 58.100 -0.132 0.000 1.137 100 Y CB 1.498 39.896 38.460 -0.104 0.000 1.172 100 Y HN 0.450 nan 8.280 nan 0.000 0.478 101 I N 4.903 125.428 120.570 -0.074 0.000 2.330 101 I HA 0.257 4.438 4.170 0.019 0.000 0.286 101 I C -0.762 175.261 176.117 -0.157 0.000 1.025 101 I CA -0.772 60.429 61.300 -0.165 0.000 1.197 101 I CB 0.739 38.610 38.000 -0.215 0.000 1.358 101 I HN 0.285 nan 8.210 nan 0.000 0.467 102 V N 7.064 126.849 119.914 -0.214 0.000 2.461 102 V HA 0.305 4.437 4.120 0.019 0.000 0.275 102 V C 0.075 176.084 176.094 -0.142 0.000 1.047 102 V CA -0.213 61.954 62.300 -0.221 0.000 0.955 102 V CB 1.074 32.687 31.823 -0.349 0.000 0.988 102 V HN 0.742 nan 8.190 nan 0.000 0.471 103 Q N 2.103 121.843 119.800 -0.099 0.000 2.544 103 Q HA 0.414 4.766 4.340 0.019 0.000 0.291 103 Q C -1.191 174.787 176.000 -0.037 0.000 1.068 103 Q CA -1.121 54.646 55.803 -0.061 0.000 0.785 103 Q CB 1.903 30.605 28.738 -0.060 0.000 1.481 103 Q HN 0.653 nan 8.270 nan 0.000 0.430 104 D N 0.852 121.240 120.400 -0.021 0.000 2.370 104 D HA 0.003 4.655 4.640 0.019 0.000 0.235 104 D C -0.508 175.783 176.300 -0.014 0.000 1.228 104 D CA 0.419 54.413 54.000 -0.010 0.000 0.884 104 D CB 0.712 41.508 40.800 -0.008 0.000 1.201 104 D HN 0.282 nan 8.370 nan 0.000 0.456 105 L N 1.709 122.928 121.223 -0.006 0.000 2.262 105 L HA 0.172 4.524 4.340 0.019 0.000 0.288 105 L C -0.565 176.298 176.870 -0.011 0.000 1.035 105 L CA -0.627 54.207 54.840 -0.010 0.000 0.820 105 L CB 0.414 42.474 42.059 0.001 0.000 1.204 105 L HN 0.093 nan 8.230 nan 0.000 0.424 106 M N 3.211 122.799 119.600 -0.020 0.000 2.144 106 M HA 0.167 4.658 4.480 0.019 0.000 0.356 106 M C 0.955 177.242 176.300 -0.022 0.000 1.217 106 M CA -0.316 54.969 55.300 -0.025 0.000 1.087 106 M CB 1.186 33.765 32.600 -0.036 0.000 1.609 106 M HN 0.478 nan 8.290 nan 0.000 0.467 107 E N 1.245 121.435 120.200 -0.016 0.000 2.147 107 E HA -0.118 4.244 4.350 0.019 0.000 0.199 107 E C 0.885 177.478 176.600 -0.010 0.000 1.005 107 E CA 1.264 57.659 56.400 -0.009 0.000 0.810 107 E CB 0.081 29.781 29.700 -0.000 0.000 0.736 107 E HN 0.774 nan 8.360 nan 0.000 0.460 108 T N -1.636 112.908 114.554 -0.018 0.000 2.653 108 T HA 0.379 4.741 4.350 0.019 0.000 0.306 108 T C -2.084 172.598 174.700 -0.029 0.000 1.426 108 T CA -0.379 61.714 62.100 -0.011 0.000 1.008 108 T CB 0.911 69.783 68.868 0.006 0.000 1.692 108 T HN 0.097 nan 8.240 nan 0.000 0.483 109 D N 0.077 120.470 120.400 -0.011 0.000 2.552 109 D HA 0.454 5.105 4.640 0.019 0.000 0.239 109 D C 0.746 177.037 176.300 -0.016 0.000 1.139 109 D CA -0.840 53.141 54.000 -0.031 0.000 0.914 109 D CB 0.682 41.479 40.800 -0.006 0.000 1.461 109 D HN 0.377 nan 8.370 nan 0.000 0.462 110 L N 0.643 121.829 121.223 -0.062 0.000 2.191 110 L HA -0.038 4.313 4.340 0.019 0.000 0.212 110 L C 1.608 178.487 176.870 0.016 0.000 1.103 110 L CA 1.570 56.382 54.840 -0.047 0.000 0.769 110 L CB -1.068 40.929 42.059 -0.102 0.000 0.908 110 L HN 0.685 nan 8.230 nan 0.000 0.438 111 Y N 0.333 120.606 120.300 -0.046 0.000 2.114 111 Y HA -0.284 4.277 4.550 0.019 0.000 0.284 111 Y C 2.431 178.343 175.900 0.021 0.000 1.143 111 Y CA 2.234 60.328 58.100 -0.009 0.000 1.135 111 Y CB -0.107 38.336 38.460 -0.027 0.000 0.980 111 Y HN 0.150 nan 8.280 nan 0.000 0.499 112 K N -0.236 120.262 120.400 0.164 0.000 2.025 112 K HA -0.164 4.167 4.320 0.019 0.000 0.207 112 K C 1.931 178.526 176.600 -0.007 0.000 1.049 112 K CA 1.471 57.811 56.287 0.089 0.000 0.933 112 K CB -0.489 32.096 32.500 0.142 0.000 0.714 112 K HN 0.270 nan 8.250 nan 0.000 0.438 113 L N 1.311 122.543 121.223 0.015 0.000 2.079 113 L HA -0.132 4.219 4.340 0.019 0.000 0.210 113 L C 1.661 178.543 176.870 0.020 0.000 1.081 113 L CA 1.599 56.460 54.840 0.034 0.000 0.752 113 L CB -0.239 41.860 42.059 0.066 0.000 0.896 113 L HN 0.171 nan 8.230 nan 0.000 0.433 114 L N -1.148 120.060 121.223 -0.025 0.000 2.622 114 L HA -0.097 4.254 4.340 0.019 0.000 0.233 114 L C 1.538 178.374 176.870 -0.057 0.000 1.156 114 L CA 0.346 55.171 54.840 -0.025 0.000 0.866 114 L CB -0.328 41.709 42.059 -0.037 0.000 0.980 114 L HN 0.168 nan 8.230 nan 0.000 0.448 115 K N -1.168 119.176 120.400 -0.092 0.000 2.353 115 K HA 0.070 4.401 4.320 0.019 0.000 0.195 115 K C 1.539 178.133 176.600 -0.011 0.000 1.031 115 K CA 0.704 56.946 56.287 -0.076 0.000 1.079 115 K CB 0.302 32.721 32.500 -0.135 0.000 0.857 115 K HN 0.256 nan 8.250 nan 0.000 0.535 116 T N -4.202 110.358 114.554 0.011 0.000 3.010 116 T HA 0.169 4.530 4.350 0.019 0.000 0.253 116 T C 0.612 175.344 174.700 0.053 0.000 0.939 116 T CA -0.442 61.678 62.100 0.033 0.000 0.910 116 T CB 0.383 69.272 68.868 0.035 0.000 1.226 116 T HN -0.030 nan 8.240 nan 0.000 0.508 117 Q N 0.742 120.579 119.800 0.063 0.000 2.297 117 Q HA 0.465 4.816 4.340 0.019 0.000 0.269 117 Q C -1.512 174.560 176.000 0.120 0.000 1.051 117 Q CA -0.800 55.056 55.803 0.087 0.000 0.869 117 Q CB 1.443 30.231 28.738 0.084 0.000 1.346 117 Q HN 0.549 nan 8.270 nan 0.000 0.457 118 H N 2.245 121.334 119.070 0.032 0.000 2.587 118 H HA 0.372 4.940 4.556 0.019 0.000 0.325 118 H C -1.366 173.972 175.328 0.017 0.000 1.012 118 H CA -0.486 55.575 56.048 0.022 0.000 1.213 118 H CB 0.334 30.103 29.762 0.010 0.000 1.431 118 H HN 0.493 nan 8.280 nan 0.000 0.492 119 L N 4.413 125.439 121.223 -0.329 0.000 2.380 119 L HA 0.216 4.567 4.340 0.019 0.000 0.273 119 L C 0.558 177.084 176.870 -0.574 0.000 1.138 119 L CA -0.546 54.084 54.840 -0.350 0.000 0.832 119 L CB 0.919 42.906 42.059 -0.120 0.000 1.124 119 L HN 0.771 nan 8.230 nan 0.000 0.454 120 S N 1.301 116.721 115.700 -0.467 0.000 2.586 120 S HA 0.056 4.537 4.470 0.019 0.000 0.274 120 S C 0.987 175.479 174.600 -0.179 0.000 1.281 120 S CA -0.784 57.207 58.200 -0.347 0.000 1.035 120 S CB 1.335 64.310 63.200 -0.376 0.000 0.962 120 S HN 0.735 nan 8.310 nan 0.000 0.512 121 N N 1.414 120.070 118.700 -0.074 0.000 2.182 121 N HA -0.272 4.479 4.740 0.019 0.000 0.192 121 N C 1.122 176.643 175.510 0.019 0.000 1.007 121 N CA 2.203 55.263 53.050 0.017 0.000 0.873 121 N CB -0.485 38.035 38.487 0.056 0.000 0.998 121 N HN 0.891 nan 8.380 nan 0.000 0.436 122 D N -0.840 119.534 120.400 -0.042 0.000 2.103 122 D HA -0.092 4.559 4.640 0.019 0.000 0.199 122 D C 1.875 178.202 176.300 0.047 0.000 0.978 122 D CA 1.334 55.336 54.000 0.002 0.000 0.829 122 D CB -0.277 40.506 40.800 -0.029 0.000 0.981 122 D HN 0.432 nan 8.370 nan 0.000 0.464 123 H N -0.535 118.400 119.070 -0.225 0.000 2.387 123 H HA -0.018 4.550 4.556 0.019 0.000 0.299 123 H C 2.207 177.186 175.328 -0.582 0.000 1.090 123 H CA 0.747 56.478 56.048 -0.528 0.000 1.332 123 H CB 0.247 29.595 29.762 -0.691 0.000 1.386 123 H HN 0.214 nan 8.280 nan 0.000 0.516 124 I N -0.097 120.391 120.570 -0.137 0.000 2.113 124 I HA -0.350 3.831 4.170 0.019 0.000 0.238 124 I C 2.917 179.093 176.117 0.099 0.000 1.070 124 I CA 0.876 62.174 61.300 -0.004 0.000 1.332 124 I CB -0.367 37.662 38.000 0.048 0.000 1.044 124 I HN 0.388 nan 8.210 nan 0.000 0.402 125 C N 0.350 119.727 119.300 0.127 0.000 2.398 125 C HA -0.282 4.189 4.460 0.019 0.000 0.276 125 C C 2.926 177.925 174.990 0.015 0.000 1.222 125 C CA 1.181 60.241 59.018 0.070 0.000 1.746 125 C CB -1.037 26.603 27.740 -0.165 0.000 2.039 125 C HN 0.592 nan 8.230 nan 0.000 0.470 126 Y N -0.101 120.067 120.300 -0.220 0.000 2.352 126 Y HA 0.021 4.582 4.550 0.019 0.000 0.292 126 Y C 1.936 177.841 175.900 0.008 0.000 1.136 126 Y CA 1.329 59.179 58.100 -0.417 0.000 1.227 126 Y CB -0.748 37.511 38.460 -0.336 0.000 0.991 126 Y HN 0.331 nan 8.280 nan 0.000 0.545 127 F N -0.869 118.968 119.950 -0.189 0.000 2.206 127 F HA -0.117 4.421 4.527 0.019 0.000 0.298 127 F C 2.203 177.898 175.800 -0.176 0.000 1.090 127 F CA 0.683 58.536 58.000 -0.245 0.000 1.323 127 F CB -1.296 37.622 39.000 -0.136 0.000 1.028 127 F HN 0.160 nan 8.300 nan 0.000 0.492 128 L N -0.705 120.594 121.223 0.127 0.000 2.056 128 L HA -0.235 4.117 4.340 0.019 0.000 0.207 128 L C 2.372 179.261 176.870 0.030 0.000 1.078 128 L CA 1.638 56.517 54.840 0.065 0.000 0.749 128 L CB -1.286 40.847 42.059 0.124 0.000 0.901 128 L HN 0.185 nan 8.230 nan 0.000 0.433 129 Y N 0.510 120.769 120.300 -0.070 0.000 2.081 129 Y HA -0.365 4.197 4.550 0.019 0.000 0.280 129 Y C 2.551 178.405 175.900 -0.076 0.000 1.163 129 Y CA 2.431 60.495 58.100 -0.061 0.000 1.135 129 Y CB -0.517 37.864 38.460 -0.132 0.000 0.970 129 Y HN 0.406 nan 8.280 nan 0.000 0.498 130 Q N -0.091 119.558 119.800 -0.251 0.000 2.096 130 Q HA -0.200 4.151 4.340 0.019 0.000 0.204 130 Q C 2.377 178.223 176.000 -0.257 0.000 0.982 130 Q CA 2.209 57.826 55.803 -0.311 0.000 0.850 130 Q CB -0.359 28.192 28.738 -0.311 0.000 0.901 130 Q HN 0.568 nan 8.270 nan 0.000 0.422 131 I N 0.820 121.264 120.570 -0.210 0.000 2.099 131 I HA -0.324 3.858 4.170 0.019 0.000 0.239 131 I C 2.312 178.314 176.117 -0.191 0.000 1.066 131 I CA 1.310 62.499 61.300 -0.185 0.000 1.324 131 I CB -0.347 37.562 38.000 -0.152 0.000 1.037 131 I HN 0.195 nan 8.210 nan 0.000 0.401 132 L N 0.027 121.142 121.223 -0.180 0.000 2.042 132 L HA -0.235 4.116 4.340 0.019 0.000 0.210 132 L C 2.781 179.522 176.870 -0.215 0.000 1.076 132 L CA 1.348 56.085 54.840 -0.172 0.000 0.749 132 L CB -0.689 41.306 42.059 -0.106 0.000 0.893 132 L HN 0.275 nan 8.230 nan 0.000 0.432 133 R N 0.342 120.649 120.500 -0.321 0.000 2.083 133 R HA -0.154 4.197 4.340 0.019 0.000 0.237 133 R C 2.266 178.420 176.300 -0.243 0.000 1.137 133 R CA 1.676 57.596 56.100 -0.299 0.000 0.951 133 R CB -0.465 29.534 30.300 -0.501 0.000 0.851 133 R HN 0.390 nan 8.270 nan 0.000 0.434 134 G N 1.107 109.756 108.800 -0.252 0.000 2.402 134 G HA2 -0.250 3.721 3.960 0.019 0.000 0.216 134 G HA3 -0.250 3.721 3.960 0.019 0.000 0.216 134 G C 1.315 176.044 174.900 -0.286 0.000 1.162 134 G CA 0.534 45.390 45.100 -0.407 0.000 0.777 134 G HN 0.300 nan 8.290 nan 0.000 0.539 135 L N 1.083 122.174 121.223 -0.221 0.000 2.042 135 L HA -0.043 4.308 4.340 0.019 0.000 0.210 135 L C 2.682 179.367 176.870 -0.308 0.000 1.076 135 L CA 2.626 57.309 54.840 -0.262 0.000 0.749 135 L CB -0.545 41.330 42.059 -0.307 0.000 0.893 135 L HN 0.305 nan 8.230 nan 0.000 0.432 136 K N -1.689 118.579 120.400 -0.219 0.000 2.063 136 K HA -0.299 4.032 4.320 0.019 0.000 0.208 136 K C 2.338 178.892 176.600 -0.076 0.000 1.048 136 K CA 2.069 58.287 56.287 -0.115 0.000 0.928 136 K CB -0.600 31.875 32.500 -0.040 0.000 0.713 136 K HN 0.480 nan 8.250 nan 0.000 0.442 137 Y N 1.299 121.431 120.300 -0.280 0.000 2.224 137 Y HA -0.168 4.394 4.550 0.020 0.000 0.289 137 Y C 1.749 177.467 175.900 -0.303 0.000 1.146 137 Y CA 1.627 59.535 58.100 -0.320 0.000 1.182 137 Y CB 0.021 38.130 38.460 -0.586 0.000 0.983 137 Y HN 0.036 nan 8.280 nan 0.000 0.524 138 I N -0.692 119.853 120.570 -0.041 0.000 2.233 138 I HA -0.320 3.861 4.170 0.019 0.000 0.243 138 I C 2.190 178.420 176.117 0.189 0.000 1.093 138 I CA 1.631 62.994 61.300 0.105 0.000 1.380 138 I CB -0.697 37.532 38.000 0.383 0.000 1.067 138 I HN 0.305 nan 8.210 nan 0.000 0.413 139 H N 0.256 119.347 119.070 0.035 0.000 2.421 139 H HA -0.141 4.427 4.556 0.020 0.000 0.298 139 H C 2.587 177.910 175.328 -0.009 0.000 1.087 139 H CA 1.235 57.305 56.048 0.036 0.000 1.330 139 H CB 0.116 29.897 29.762 0.031 0.000 1.388 139 H HN 0.397 nan 8.280 nan 0.000 0.526 140 S N 0.994 116.717 115.700 0.037 0.000 2.383 140 S HA -0.154 4.328 4.470 0.019 0.000 0.229 140 S C 2.193 176.759 174.600 -0.057 0.000 1.030 140 S CA 0.864 59.032 58.200 -0.052 0.000 1.002 140 S CB -0.258 62.837 63.200 -0.175 0.000 0.829 140 S HN 0.404 nan 8.310 nan 0.000 0.467 141 A N 1.147 123.920 122.820 -0.079 0.000 2.252 141 A HA 0.294 4.625 4.320 0.019 0.000 0.207 141 A C 0.797 178.477 177.584 0.161 0.000 1.194 141 A CA 0.391 52.459 52.037 0.052 0.000 0.809 141 A CB -1.299 17.798 19.000 0.162 0.000 0.814 141 A HN 0.777 nan 8.150 nan 0.000 0.482 142 N N -1.466 117.302 118.700 0.114 0.000 2.648 142 N HA -0.142 4.610 4.740 0.019 0.000 0.265 142 N C -1.139 174.457 175.510 0.143 0.000 1.100 142 N CA 0.881 53.991 53.050 0.099 0.000 0.715 142 N CB -1.158 37.378 38.487 0.081 0.000 0.881 142 N HN 0.242 nan 8.380 nan 0.000 0.548 143 V N 2.311 122.333 119.914 0.180 0.000 2.851 143 V HA 0.480 4.611 4.120 0.019 0.000 0.307 143 V C 0.026 176.261 176.094 0.234 0.000 1.129 143 V CA -0.872 61.548 62.300 0.200 0.000 0.932 143 V CB 2.083 34.080 31.823 0.290 0.000 1.024 143 V HN 0.229 nan 8.190 nan 0.000 0.426 144 L N 3.346 124.669 121.223 0.167 0.000 2.322 144 L HA 0.548 4.900 4.340 0.019 0.000 0.279 144 L C 1.119 178.088 176.870 0.165 0.000 1.036 144 L CA -0.709 54.245 54.840 0.190 0.000 0.807 144 L CB 1.327 43.478 42.059 0.154 0.000 1.226 144 L HN 0.782 nan 8.230 nan 0.000 0.433 145 H N 3.276 122.381 119.070 0.058 0.000 2.497 145 H HA 0.055 4.623 4.556 0.020 0.000 0.282 145 H C 0.981 176.239 175.328 -0.116 0.000 1.003 145 H CA 0.844 56.807 56.048 -0.141 0.000 1.307 145 H CB 0.548 30.147 29.762 -0.272 0.000 1.437 145 H HN 0.672 nan 8.280 nan 0.000 0.544 146 R N -0.559 120.032 120.500 0.151 0.000 4.022 146 R HA -0.209 4.142 4.340 0.019 0.000 0.428 146 R C -0.267 176.087 176.300 0.090 0.000 1.051 146 R CA 1.606 57.748 56.100 0.069 0.000 1.502 146 R CB -1.339 28.973 30.300 0.019 0.000 2.112 146 R HN 0.254 nan 8.270 nan 0.000 0.547 147 D N 0.050 120.621 120.400 0.286 0.000 2.945 147 D HA 0.197 4.849 4.640 0.019 0.000 0.369 147 D C -1.020 175.280 176.300 -0.001 0.000 1.294 147 D CA -0.299 53.796 54.000 0.158 0.000 0.778 147 D CB 0.325 41.175 40.800 0.083 0.000 1.188 147 D HN -0.098 nan 8.370 nan 0.000 0.479 148 L N 1.842 122.960 121.223 -0.175 0.000 2.349 148 L HA 0.464 4.815 4.340 0.019 0.000 0.275 148 L C 0.580 177.293 176.870 -0.261 0.000 1.115 148 L CA 0.204 54.829 54.840 -0.358 0.000 0.820 148 L CB 0.487 42.359 42.059 -0.312 0.000 1.135 148 L HN 0.265 nan 8.230 nan 0.000 0.445 149 K N 1.712 121.896 120.400 -0.360 0.000 2.703 149 K HA 0.363 4.695 4.320 0.019 0.000 0.285 149 K C -2.786 173.568 176.600 -0.410 0.000 1.014 149 K CA -1.305 54.617 56.287 -0.609 0.000 0.858 149 K CB 0.569 32.621 32.500 -0.745 0.000 1.467 149 K HN -0.007 nan 8.250 nan 0.000 0.383 150 P HA -0.301 nan 4.420 nan 0.000 0.219 150 P C 0.878 178.142 177.300 -0.060 0.000 1.161 150 P CA 2.088 65.110 63.100 -0.129 0.000 0.909 150 P CB 0.032 31.739 31.700 0.013 0.000 0.793 151 S N -1.454 114.219 115.700 -0.045 0.000 2.442 151 S HA -0.128 4.353 4.470 0.019 0.000 0.236 151 S C 1.314 175.861 174.600 -0.088 0.000 1.007 151 S CA 1.299 59.462 58.200 -0.063 0.000 0.965 151 S CB -1.018 62.075 63.200 -0.179 0.000 0.773 151 S HN 0.268 nan 8.310 nan 0.000 0.504 152 N N 0.672 119.296 118.700 -0.126 0.000 2.314 152 N HA 0.245 4.997 4.740 0.019 0.000 0.200 152 N C -0.678 174.762 175.510 -0.118 0.000 1.135 152 N CA 0.226 53.213 53.050 -0.104 0.000 0.835 152 N CB 0.127 38.533 38.487 -0.134 0.000 0.989 152 N HN 0.313 nan 8.380 nan 0.000 0.478 153 L N 1.373 122.518 121.223 -0.130 0.000 2.337 153 L HA 0.401 4.752 4.340 0.019 0.000 0.269 153 L C -0.592 176.190 176.870 -0.146 0.000 1.018 153 L CA -0.511 54.236 54.840 -0.154 0.000 0.876 153 L CB 1.089 43.028 42.059 -0.201 0.000 1.236 153 L HN -0.103 nan 8.230 nan 0.000 0.436 154 L N 4.206 125.360 121.223 -0.115 0.000 2.397 154 L HA 0.451 4.802 4.340 0.019 0.000 0.271 154 L C -0.305 176.470 176.870 -0.159 0.000 1.148 154 L CA -0.172 54.604 54.840 -0.106 0.000 0.825 154 L CB 0.792 42.814 42.059 -0.062 0.000 1.117 154 L HN 0.467 nan 8.230 nan 0.000 0.456 155 L N 3.253 124.389 121.223 -0.145 0.000 2.408 155 L HA 0.443 4.795 4.340 0.019 0.000 0.268 155 L C -0.177 176.641 176.870 -0.087 0.000 0.986 155 L CA -0.713 54.025 54.840 -0.170 0.000 0.820 155 L CB 2.054 43.973 42.059 -0.232 0.000 1.303 155 L HN 0.727 nan 8.230 nan 0.000 0.411 156 N N -0.307 118.353 118.700 -0.066 0.000 2.867 156 N HA 0.225 4.976 4.740 0.019 0.000 0.326 156 N C 0.734 176.242 175.510 -0.003 0.000 1.355 156 N CA 0.182 53.215 53.050 -0.027 0.000 0.830 156 N CB 0.232 38.708 38.487 -0.020 0.000 1.152 156 N HN 0.600 nan 8.380 nan 0.000 0.569 157 T N -3.442 111.119 114.554 0.011 0.000 2.985 157 T HA -0.044 4.318 4.350 0.019 0.000 0.266 157 T C 1.079 175.804 174.700 0.041 0.000 1.076 157 T CA 1.305 63.421 62.100 0.027 0.000 1.135 157 T CB -1.010 67.874 68.868 0.026 0.000 0.890 157 T HN 0.725 nan 8.240 nan 0.000 0.480 158 T N -1.010 113.569 114.554 0.043 0.000 3.278 158 T HA 0.406 4.768 4.350 0.019 0.000 0.246 158 T C 0.618 175.375 174.700 0.096 0.000 1.281 158 T CA -0.563 61.576 62.100 0.065 0.000 1.281 158 T CB -1.444 67.461 68.868 0.061 0.000 1.064 158 T HN 0.407 nan 8.240 nan 0.000 0.628 159 C N 1.743 121.100 119.300 0.096 0.000 4.092 159 C HA -0.139 4.333 4.460 0.019 0.000 0.297 159 C C 0.306 175.370 174.990 0.123 0.000 1.475 159 C CA 0.423 59.547 59.018 0.176 0.000 2.043 159 C CB -2.470 25.376 27.740 0.177 0.000 1.289 159 C HN 0.728 nan 8.230 nan 0.000 0.755 160 D N 0.177 120.582 120.400 0.007 0.000 2.198 160 D HA 0.565 5.216 4.640 0.019 0.000 0.245 160 D C -0.058 176.131 176.300 -0.185 0.000 1.079 160 D CA -0.071 53.890 54.000 -0.065 0.000 0.854 160 D CB 1.509 42.302 40.800 -0.013 0.000 1.148 160 D HN 0.482 nan 8.370 nan 0.000 0.456 161 L N 1.557 122.621 121.223 -0.265 0.000 2.334 161 L HA 0.480 4.831 4.340 0.019 0.000 0.273 161 L C -0.832 175.926 176.870 -0.187 0.000 1.013 161 L CA -0.598 54.055 54.840 -0.311 0.000 0.816 161 L CB 1.243 43.016 42.059 -0.477 0.000 1.278 161 L HN 0.132 nan 8.230 nan 0.000 0.431 162 K N 5.518 125.830 120.400 -0.147 0.000 2.482 162 K HA 0.475 4.807 4.320 0.019 0.000 0.251 162 K C -1.017 175.559 176.600 -0.040 0.000 0.936 162 K CA -0.739 55.509 56.287 -0.064 0.000 0.791 162 K CB 2.704 35.185 32.500 -0.032 0.000 1.213 162 K HN 0.531 nan 8.250 nan 0.000 0.428 163 I N 1.222 121.804 120.570 0.020 0.000 2.836 163 I HA 0.008 4.189 4.170 0.019 0.000 0.285 163 I C 0.389 176.614 176.117 0.180 0.000 1.174 163 I CA -0.142 61.185 61.300 0.045 0.000 1.405 163 I CB 0.600 38.654 38.000 0.091 0.000 1.385 163 I HN 0.561 nan 8.210 nan 0.000 0.594 164 C N 3.146 122.528 119.300 0.137 0.000 2.771 164 C HA 0.290 4.761 4.460 0.019 0.000 0.333 164 C C -0.403 174.785 174.990 0.331 0.000 1.267 164 C CA -0.263 58.886 59.018 0.219 0.000 1.721 164 C CB 1.294 29.081 27.740 0.078 0.000 2.222 164 C HN 0.914 nan 8.230 nan 0.000 0.485 165 D N 0.480 121.056 120.400 0.293 0.000 6.368 165 D HA -0.217 4.435 4.640 0.019 0.000 0.115 165 D C -0.666 175.667 176.300 0.056 0.000 0.928 165 D CA 1.007 55.160 54.000 0.256 0.000 0.877 165 D CB -0.107 40.823 40.800 0.215 0.000 1.330 165 D HN 0.439 nan 8.370 nan 0.000 0.733 166 F N 2.094 121.983 119.950 -0.102 0.000 2.772 166 F HA 0.366 4.904 4.527 0.018 0.000 0.302 166 F C 1.955 177.636 175.800 -0.198 0.000 1.136 166 F CA -0.010 57.818 58.000 -0.285 0.000 1.322 166 F CB 0.727 39.582 39.000 -0.242 0.000 0.967 166 F HN 0.424 nan 8.300 nan 0.000 0.513 167 G N 0.043 108.868 108.800 0.042 0.000 2.422 167 G HA2 -0.122 3.850 3.960 0.019 0.000 0.218 167 G HA3 -0.122 3.850 3.960 0.019 0.000 0.218 167 G C 1.435 176.267 174.900 -0.115 0.000 1.140 167 G CA 0.496 45.621 45.100 0.043 0.000 0.775 167 G HN 0.208 nan 8.290 nan 0.000 0.545 168 L N 0.827 121.937 121.223 -0.188 0.000 2.592 168 L HA 0.372 4.723 4.340 0.019 0.000 0.227 168 L C 1.794 178.549 176.870 -0.191 0.000 1.127 168 L CA -0.038 54.691 54.840 -0.184 0.000 0.884 168 L CB -1.158 40.804 42.059 -0.162 0.000 1.065 168 L HN 0.231 nan 8.230 nan 0.000 0.457 169 A N 0.790 123.459 122.820 -0.252 0.000 2.429 169 A HA 0.375 4.707 4.320 0.019 0.000 0.242 169 A C 0.599 178.118 177.584 -0.108 0.000 1.088 169 A CA 0.310 52.230 52.037 -0.195 0.000 0.784 169 A CB 0.650 19.579 19.000 -0.119 0.000 1.038 169 A HN 0.333 nan 8.150 nan 0.000 0.501 170 R N -0.796 119.675 120.500 -0.049 0.000 2.753 170 R HA 0.374 4.725 4.340 0.019 0.000 0.272 170 R C -1.115 175.197 176.300 0.021 0.000 1.034 170 R CA 0.034 56.121 56.100 -0.023 0.000 0.869 170 R CB 0.900 31.232 30.300 0.053 0.000 1.264 170 R HN 1.173 nan 8.270 nan 0.000 0.481 171 V N 0.652 120.585 119.914 0.031 0.000 3.003 171 V HA 0.619 4.751 4.120 0.019 0.000 0.305 171 V C 1.196 177.329 176.094 0.065 0.000 1.078 171 V CA 0.590 62.931 62.300 0.069 0.000 1.083 171 V CB 0.865 32.752 31.823 0.105 0.000 1.039 171 V HN 0.938 nan 8.190 nan 0.000 0.481 172 A N 1.770 124.619 122.820 0.048 0.000 2.099 172 A HA -0.012 4.319 4.320 0.019 0.000 0.206 172 A C 1.709 179.283 177.584 -0.016 0.000 1.464 172 A CA 1.512 53.554 52.037 0.009 0.000 0.603 172 A CB -1.214 17.778 19.000 -0.013 0.000 1.056 172 A HN 1.104 nan 8.150 nan 0.000 0.492 173 D N 0.291 120.674 120.400 -0.028 0.000 2.126 173 D HA -0.073 4.579 4.640 0.019 0.000 0.190 173 D C -1.580 174.691 176.300 -0.048 0.000 1.001 173 D CA 1.025 54.998 54.000 -0.045 0.000 0.841 173 D CB -1.378 39.392 40.800 -0.050 0.000 0.949 173 D HN 0.217 nan 8.370 nan 0.000 0.446 174 P HA 0.019 nan 4.420 nan 0.000 0.250 174 P C -1.040 176.254 177.300 -0.011 0.000 1.161 174 P CA 0.738 63.785 63.100 -0.088 0.000 0.863 174 P CB 0.133 31.806 31.700 -0.044 0.000 0.827 175 D N 0.909 121.323 120.400 0.024 0.000 2.760 175 D HA 0.034 4.686 4.640 0.019 0.000 0.314 175 D C 1.039 177.441 176.300 0.170 0.000 1.464 175 D CA -0.151 53.890 54.000 0.070 0.000 0.797 175 D CB -0.281 40.506 40.800 -0.021 0.000 1.149 175 D HN 0.514 nan 8.370 nan 0.000 0.455 176 H N 0.241 119.339 119.070 0.045 0.000 2.457 176 H HA -0.105 4.459 4.556 0.014 0.000 0.297 176 H C 0.365 175.729 175.328 0.059 0.000 1.092 176 H CA 1.217 57.294 56.048 0.049 0.000 1.309 176 H CB 0.763 30.571 29.762 0.076 0.000 1.382 176 H HN 0.186 nan 8.280 nan 0.000 0.535 177 D N -3.021 117.507 120.400 0.213 0.000 2.662 177 D HA -0.010 4.641 4.640 0.019 0.000 0.132 177 D C -0.471 175.963 176.300 0.223 0.000 1.465 177 D CA -0.031 54.071 54.000 0.170 0.000 1.524 177 D CB 0.515 41.403 40.800 0.147 0.000 1.871 177 D HN 0.175 nan 8.370 nan 0.000 0.213 178 H N 0.791 119.897 119.070 0.061 0.000 3.398 178 H HA -0.118 4.449 4.556 0.018 0.000 0.352 178 H C -1.100 174.280 175.328 0.086 0.000 1.083 178 H CA 1.225 57.301 56.048 0.048 0.000 1.109 178 H CB -1.484 28.290 29.762 0.020 0.000 1.546 178 H HN 0.318 nan 8.280 nan 0.000 0.385 179 T N 1.349 115.886 114.554 -0.029 0.000 3.516 179 T HA 0.461 4.823 4.350 0.019 0.000 0.245 179 T C 1.507 176.055 174.700 -0.252 0.000 1.077 179 T CA 0.042 62.187 62.100 0.074 0.000 1.222 179 T CB 0.390 69.318 68.868 0.101 0.000 1.045 179 T HN 0.543 nan 8.240 nan 0.000 0.585 180 G N 0.857 109.475 108.800 -0.303 0.000 2.813 180 G HA2 0.261 4.232 3.960 0.019 0.000 0.209 180 G HA3 0.261 4.232 3.960 0.019 0.000 0.209 180 G C 0.453 175.308 174.900 -0.076 0.000 1.150 180 G CA -0.727 44.186 45.100 -0.311 0.000 0.785 180 G HN 0.740 nan 8.290 nan 0.000 0.535 181 F N -1.566 118.353 119.950 -0.053 0.000 2.205 181 F HA -0.124 4.414 4.527 0.018 0.000 0.442 181 F C 0.295 176.105 175.800 0.018 0.000 1.197 181 F CA -0.850 57.152 58.000 0.003 0.000 1.444 181 F CB -0.640 38.339 39.000 -0.036 0.000 2.233 181 F HN -0.004 nan 8.300 nan 0.000 0.749 182 L N 3.786 125.160 121.223 0.252 0.000 3.001 182 L HA 0.157 4.508 4.340 0.019 0.000 0.234 182 L C 1.394 178.317 176.870 0.089 0.000 1.321 182 L CA 1.370 56.302 54.840 0.153 0.000 1.138 182 L CB -0.208 41.961 42.059 0.182 0.000 1.503 182 L HN 0.606 nan 8.230 nan 0.000 0.487 183 T N -5.690 108.905 114.554 0.068 0.000 3.004 183 T HA 0.248 4.610 4.350 0.019 0.000 0.266 183 T C 0.777 175.508 174.700 0.052 0.000 0.986 183 T CA -0.399 61.712 62.100 0.019 0.000 0.902 183 T CB 0.314 69.140 68.868 -0.071 0.000 1.118 183 T HN 0.038 nan 8.240 nan 0.000 0.522 184 E N 1.507 121.758 120.200 0.085 0.000 2.435 184 E HA 0.131 4.492 4.350 0.019 0.000 0.256 184 E C -0.826 175.842 176.600 0.114 0.000 1.245 184 E CA -0.213 56.250 56.400 0.106 0.000 0.989 184 E CB 0.391 30.123 29.700 0.052 0.000 0.983 184 E HN 0.472 nan 8.360 nan 0.000 0.480 185 Y N 0.732 121.053 120.300 0.035 0.000 2.304 185 Y HA 0.303 4.865 4.550 0.019 0.000 0.328 185 Y C -0.443 175.456 175.900 -0.001 0.000 1.123 185 Y CA -0.653 57.460 58.100 0.023 0.000 1.218 185 Y CB 0.612 39.092 38.460 0.033 0.000 1.207 185 Y HN 0.131 nan 8.280 nan 0.000 0.495 186 V N 3.388 122.734 119.914 -0.946 0.000 2.709 186 V HA 0.728 4.859 4.120 0.019 0.000 0.308 186 V C 0.626 176.112 176.094 -1.013 0.000 1.062 186 V CA -0.471 61.345 62.300 -0.808 0.000 0.901 186 V CB 0.761 32.374 31.823 -0.349 0.000 1.003 186 V HN 1.008 nan 8.190 nan 0.000 0.425 187 A N 3.539 125.923 122.820 -0.726 0.000 1.958 187 A HA 0.090 4.421 4.320 0.019 0.000 0.221 187 A C 1.233 178.612 177.584 -0.341 0.000 1.178 187 A CA 2.477 54.268 52.037 -0.410 0.000 0.642 187 A CB -0.708 18.140 19.000 -0.255 0.000 0.816 187 A HN 1.787 nan 8.150 nan 0.000 0.453 188 T N -5.737 108.620 114.554 -0.327 0.000 2.868 188 T HA 0.701 5.063 4.350 0.019 0.000 0.306 188 T C -0.180 174.417 174.700 -0.172 0.000 1.224 188 T CA -0.771 61.110 62.100 -0.364 0.000 1.012 188 T CB 1.775 70.400 68.868 -0.404 0.000 1.221 188 T HN 0.174 nan 8.240 nan 0.000 0.499 189 R N -0.578 119.829 120.500 -0.155 0.000 2.549 189 R HA 0.201 4.552 4.340 0.019 0.000 0.344 189 R C 0.523 176.916 176.300 0.156 0.000 0.979 189 R CA -0.420 55.695 56.100 0.026 0.000 1.140 189 R CB 0.307 30.623 30.300 0.028 0.000 1.377 189 R HN 0.595 nan 8.270 nan 0.000 0.541 190 W N -0.150 121.125 121.300 -0.041 0.000 2.632 190 W HA -0.045 4.626 4.660 0.019 0.000 0.248 190 W C 0.317 176.535 176.519 -0.503 0.000 1.259 190 W CA 0.519 57.682 57.345 -0.304 0.000 1.288 190 W CB -0.317 28.832 29.460 -0.519 0.000 1.136 190 W HN 0.152 nan 8.180 nan 0.000 0.640 191 Y N -0.945 119.557 120.300 0.337 0.000 2.682 191 Y HA 0.332 4.893 4.550 0.019 0.000 0.251 191 Y C 0.805 176.902 175.900 0.328 0.000 1.172 191 Y CA -0.884 57.399 58.100 0.304 0.000 1.186 191 Y CB -0.329 38.234 38.460 0.171 0.000 1.216 191 Y HN -0.360 nan 8.280 nan 0.000 0.540 192 R N 1.397 122.087 120.500 0.318 0.000 2.254 192 R HA 0.640 4.992 4.340 0.019 0.000 0.318 192 R C 0.275 176.511 176.300 -0.107 0.000 1.031 192 R CA -0.483 55.685 56.100 0.112 0.000 0.905 192 R CB 0.941 31.242 30.300 0.001 0.000 1.050 192 R HN 0.258 nan 8.270 nan 0.000 0.456 193 A N 5.394 127.942 122.820 -0.454 0.000 2.448 193 A HA 0.144 4.475 4.320 0.019 0.000 0.239 193 A C -1.580 175.420 177.584 -0.974 0.000 1.080 193 A CA -1.082 50.145 52.037 -1.350 0.000 0.779 193 A CB 0.014 18.499 19.000 -0.859 0.000 1.026 193 A HN 0.557 nan 8.150 nan 0.000 0.499 194 P HA -0.251 nan 4.420 nan 0.000 0.214 194 P C 1.434 178.422 177.300 -0.520 0.000 1.163 194 P CA 1.885 64.451 63.100 -0.889 0.000 0.889 194 P CB -0.015 30.816 31.700 -1.448 0.000 0.790 195 E N 0.020 119.944 120.200 -0.460 0.000 2.130 195 E HA -0.199 4.162 4.350 0.019 0.000 0.196 195 E C 2.058 178.565 176.600 -0.154 0.000 0.998 195 E CA 1.459 57.732 56.400 -0.211 0.000 0.806 195 E CB -1.402 28.226 29.700 -0.120 0.000 0.738 195 E HN 0.295 nan 8.360 nan 0.000 0.459 196 I N 0.361 120.777 120.570 -0.258 0.000 2.439 196 I HA -0.177 4.004 4.170 0.019 0.000 0.251 196 I C 2.594 178.631 176.117 -0.134 0.000 1.139 196 I CA 0.748 61.908 61.300 -0.234 0.000 1.438 196 I CB -0.204 37.578 38.000 -0.364 0.000 1.085 196 I HN 0.064 nan 8.210 nan 0.000 0.427 197 M N -0.311 119.175 119.600 -0.189 0.000 2.296 197 M HA -0.099 4.393 4.480 0.019 0.000 0.265 197 M C 1.871 178.138 176.300 -0.055 0.000 1.064 197 M CA 1.240 56.443 55.300 -0.163 0.000 1.109 197 M CB -0.466 31.958 32.600 -0.293 0.000 1.396 197 M HN 0.216 nan 8.290 nan 0.000 0.430 198 L N 0.228 121.427 121.223 -0.039 0.000 2.592 198 L HA 0.063 4.415 4.340 0.019 0.000 0.227 198 L C -0.208 176.715 176.870 0.089 0.000 1.127 198 L CA 0.495 55.368 54.840 0.056 0.000 0.884 198 L CB -1.112 40.962 42.059 0.026 0.000 1.065 198 L HN 0.373 nan 8.230 nan 0.000 0.457 199 N N -0.401 118.347 118.700 0.080 0.000 2.740 199 N HA -0.185 4.566 4.740 0.019 0.000 0.248 199 N C 0.490 176.049 175.510 0.081 0.000 1.062 199 N CA 0.817 53.919 53.050 0.087 0.000 0.704 199 N CB -1.277 37.262 38.487 0.087 0.000 0.968 199 N HN 0.498 nan 8.380 nan 0.000 0.547 203 Y N 1.085 121.342 120.300 -0.071 0.000 2.993 203 Y HA 0.410 4.973 4.550 0.021 0.000 0.340 203 Y C 0.774 176.631 175.900 -0.072 0.000 1.273 203 Y CA 0.125 58.180 58.100 -0.075 0.000 1.545 203 Y CB 0.061 38.471 38.460 -0.083 0.000 1.275 203 Y HN 0.464 nan 8.280 nan 0.000 0.617 204 T N -0.452 114.188 114.554 0.144 0.000 2.724 204 T HA 0.390 4.751 4.350 0.019 0.000 0.274 204 T C 0.725 175.450 174.700 0.041 0.000 0.984 204 T CA -0.755 61.374 62.100 0.048 0.000 1.024 204 T CB 1.387 70.229 68.868 -0.044 0.000 1.320 204 T HN 0.653 nan 8.240 nan 0.000 0.555 205 K N 0.408 120.752 120.400 -0.094 0.000 2.144 205 K HA -0.196 4.135 4.320 0.019 0.000 0.209 205 K C 2.417 179.010 176.600 -0.012 0.000 1.047 205 K CA 1.700 57.837 56.287 -0.250 0.000 0.927 205 K CB -0.685 31.409 32.500 -0.678 0.000 0.716 205 K HN 0.542 nan 8.250 nan 0.000 0.454 206 S N 1.609 117.318 115.700 0.015 0.000 2.409 206 S HA -0.218 4.263 4.470 0.019 0.000 0.237 206 S C 1.907 176.580 174.600 0.121 0.000 1.060 206 S CA 1.803 60.048 58.200 0.075 0.000 1.052 206 S CB -0.541 62.680 63.200 0.034 0.000 0.871 206 S HN 0.452 nan 8.310 nan 0.000 0.465 207 I N -0.500 120.119 120.570 0.081 0.000 2.264 207 I HA -0.157 4.024 4.170 0.019 0.000 0.248 207 I C 1.837 178.051 176.117 0.160 0.000 1.111 207 I CA 2.105 63.443 61.300 0.064 0.000 1.382 207 I CB -0.735 37.219 38.000 -0.077 0.000 1.060 207 I HN 0.109 nan 8.210 nan 0.000 0.418 208 D N 1.928 122.434 120.400 0.176 0.000 2.104 208 D HA -0.153 4.499 4.640 0.019 0.000 0.194 208 D C 2.426 178.821 176.300 0.158 0.000 0.994 208 D CA 1.452 55.559 54.000 0.180 0.000 0.830 208 D CB -0.192 40.776 40.800 0.280 0.000 0.959 208 D HN 0.358 nan 8.370 nan 0.000 0.452 209 I N 0.787 121.468 120.570 0.185 0.000 2.113 209 I HA -0.292 3.890 4.170 0.019 0.000 0.242 209 I C 2.460 178.664 176.117 0.145 0.000 1.064 209 I CA 1.078 62.459 61.300 0.134 0.000 1.320 209 I CB -1.257 36.832 38.000 0.148 0.000 1.028 209 I HN 0.344 nan 8.210 nan 0.000 0.406 210 W N 2.036 123.357 121.300 0.035 0.000 2.325 210 W HA -0.264 4.408 4.660 0.019 0.000 0.299 210 W C 2.597 179.161 176.519 0.075 0.000 1.215 210 W CA 2.049 59.422 57.345 0.046 0.000 1.244 210 W CB -0.297 29.174 29.460 0.017 0.000 1.140 210 W HN 0.143 nan 8.180 nan 0.000 0.523 211 S N 0.694 116.550 115.700 0.259 0.000 2.348 211 S HA -0.199 4.282 4.470 0.019 0.000 0.221 211 S C 1.859 176.495 174.600 0.061 0.000 1.033 211 S CA 1.843 60.161 58.200 0.197 0.000 1.010 211 S CB -0.881 62.404 63.200 0.141 0.000 0.891 211 S HN 0.119 nan 8.310 nan 0.000 0.442 212 V N 1.847 121.758 119.914 -0.005 0.000 2.332 212 V HA -0.178 3.953 4.120 0.019 0.000 0.248 212 V C 2.620 178.651 176.094 -0.105 0.000 1.055 212 V CA 1.922 64.185 62.300 -0.062 0.000 1.038 212 V CB -1.594 30.184 31.823 -0.075 0.000 0.651 212 V HN 0.601 nan 8.190 nan 0.000 0.450 213 G N -1.046 107.660 108.800 -0.157 0.000 2.446 213 G HA2 -0.296 3.675 3.960 0.019 0.000 0.217 213 G HA3 -0.296 3.675 3.960 0.019 0.000 0.217 213 G C 1.728 176.465 174.900 -0.270 0.000 1.168 213 G CA 1.441 46.381 45.100 -0.267 0.000 0.771 213 G HN 0.551 nan 8.290 nan 0.000 0.551 214 C N 0.238 119.404 119.300 -0.224 0.000 2.446 214 C HA 0.092 4.563 4.460 0.019 0.000 0.277 214 C C 2.838 177.850 174.990 0.037 0.000 1.275 214 C CA 0.382 59.333 59.018 -0.112 0.000 1.727 214 C CB -0.997 26.752 27.740 0.014 0.000 2.010 214 C HN 0.471 nan 8.230 nan 0.000 0.486 215 I N 0.439 121.069 120.570 0.100 0.000 2.226 215 I HA -0.222 3.959 4.170 0.019 0.000 0.245 215 I C 2.566 178.672 176.117 -0.017 0.000 1.100 215 I CA 1.406 62.754 61.300 0.081 0.000 1.374 215 I CB -0.450 37.546 38.000 -0.007 0.000 1.057 215 I HN 0.356 nan 8.210 nan 0.000 0.413 216 L N 0.489 121.651 121.223 -0.101 0.000 2.093 216 L HA -0.199 4.153 4.340 0.019 0.000 0.208 216 L C 2.724 179.436 176.870 -0.263 0.000 1.085 216 L CA 1.455 56.190 54.840 -0.174 0.000 0.755 216 L CB -0.305 41.607 42.059 -0.245 0.000 0.904 216 L HN 0.253 nan 8.230 nan 0.000 0.435 217 A N -0.486 122.176 122.820 -0.264 0.000 1.898 217 A HA -0.276 4.056 4.320 0.019 0.000 0.216 217 A C 2.146 179.673 177.584 -0.096 0.000 1.181 217 A CA 1.783 53.644 52.037 -0.293 0.000 0.620 217 A CB -0.488 18.457 19.000 -0.091 0.000 0.819 217 A HN 0.525 nan 8.150 nan 0.000 0.442 218 E N -0.758 119.434 120.200 -0.012 0.000 2.106 218 E HA -0.139 4.223 4.350 0.019 0.000 0.192 218 E C 2.060 178.682 176.600 0.037 0.000 0.984 218 E CA 1.055 57.489 56.400 0.057 0.000 0.806 218 E CB -0.173 29.602 29.700 0.124 0.000 0.750 218 E HN 0.626 nan 8.360 nan 0.000 0.458 219 M N 0.106 119.704 119.600 -0.004 0.000 2.159 219 M HA -0.185 4.307 4.480 0.019 0.000 0.263 219 M C 2.198 178.492 176.300 -0.010 0.000 1.063 219 M CA 1.213 56.519 55.300 0.009 0.000 1.110 219 M CB -0.148 32.457 32.600 0.009 0.000 1.374 219 M HN 0.220 nan 8.290 nan 0.000 0.411 220 L N -0.711 120.452 121.223 -0.099 0.000 2.093 220 L HA -0.151 4.200 4.340 0.019 0.000 0.208 220 L C 2.356 179.272 176.870 0.077 0.000 1.085 220 L CA 1.439 56.210 54.840 -0.115 0.000 0.755 220 L CB -0.384 41.378 42.059 -0.495 0.000 0.904 220 L HN 0.373 nan 8.230 nan 0.000 0.435 221 S N -2.825 112.970 115.700 0.158 0.000 2.603 221 S HA 0.122 4.603 4.470 0.019 0.000 0.232 221 S C 0.483 175.154 174.600 0.118 0.000 1.016 221 S CA -0.205 58.114 58.200 0.198 0.000 0.976 221 S CB -0.075 63.301 63.200 0.295 0.000 0.921 221 S HN 0.438 nan 8.310 nan 0.000 0.516 222 N N 1.441 120.199 118.700 0.097 0.000 2.740 222 N HA -0.137 4.614 4.740 0.019 0.000 0.248 222 N C -0.805 174.734 175.510 0.049 0.000 1.062 222 N CA 0.826 53.917 53.050 0.068 0.000 0.704 222 N CB -0.893 37.636 38.487 0.070 0.000 0.968 222 N HN 0.506 nan 8.380 nan 0.000 0.547 223 R N -0.828 119.706 120.500 0.056 0.000 2.594 223 R HA 0.342 4.693 4.340 0.019 0.000 0.265 223 R C -2.930 173.378 176.300 0.014 0.000 1.070 223 R CA -1.382 54.732 56.100 0.023 0.000 0.909 223 R CB 2.241 32.540 30.300 -0.002 0.000 1.243 223 R HN -0.082 nan 8.270 nan 0.000 0.455 224 P HA 0.131 nan 4.420 nan 0.000 0.276 224 P C 0.444 177.611 177.300 -0.222 0.000 1.230 224 P CA -0.157 62.892 63.100 -0.086 0.000 0.776 224 P CB 1.041 32.653 31.700 -0.147 0.000 0.888 225 I N 1.717 122.117 120.570 -0.283 0.000 2.500 225 I HA -0.033 4.148 4.170 0.019 0.000 0.252 225 I C 0.010 175.746 176.117 -0.635 0.000 1.142 225 I CA 0.943 61.951 61.300 -0.485 0.000 1.451 225 I CB 0.144 37.763 38.000 -0.636 0.000 1.093 225 I HN 0.069 nan 8.210 nan 0.000 0.430 226 F N 2.875 122.727 119.950 -0.163 0.000 2.523 226 F HA 0.405 4.943 4.527 0.019 0.000 0.322 226 F C -2.415 173.068 175.800 -0.529 0.000 1.361 226 F CA -3.053 54.850 58.000 -0.162 0.000 1.151 226 F CB 0.212 39.209 39.000 -0.006 0.000 1.391 226 F HN -0.044 nan 8.300 nan 0.000 0.566 227 P HA 0.247 nan 4.420 nan 0.000 0.283 227 P C 0.301 176.921 177.300 -1.134 0.000 1.412 227 P CA 0.236 62.387 63.100 -1.581 0.000 0.912 227 P CB 1.314 32.092 31.700 -1.536 0.000 1.132 228 G N 3.129 111.552 108.800 -0.629 0.000 2.425 228 G HA2 0.276 4.248 3.960 0.019 0.000 0.302 228 G HA3 0.276 4.248 3.960 0.019 0.000 0.302 228 G C 0.553 175.461 174.900 0.015 0.000 1.159 228 G CA -0.502 44.357 45.100 -0.403 0.000 0.865 228 G HN 0.160 nan 8.290 nan 0.000 0.515 229 K N -0.198 120.222 120.400 0.034 0.000 2.400 229 K HA 0.155 4.487 4.320 0.019 0.000 0.194 229 K C 0.682 177.481 176.600 0.332 0.000 1.033 229 K CA 0.504 56.928 56.287 0.229 0.000 1.021 229 K CB 0.071 32.745 32.500 0.290 0.000 0.808 229 K HN 0.769 nan 8.250 nan 0.000 0.505 230 H N -4.726 114.433 119.070 0.147 0.000 2.950 230 H HA 0.016 4.583 4.556 0.019 0.000 0.307 230 H C 0.199 175.638 175.328 0.184 0.000 1.403 230 H CA -0.885 55.262 56.048 0.164 0.000 1.145 230 H CB -0.183 29.667 29.762 0.146 0.000 1.844 230 H HN -0.104 nan 8.280 nan 0.000 0.515 231 Y N 1.284 121.666 120.300 0.137 0.000 2.029 231 Y HA -0.308 4.253 4.550 0.019 0.000 0.269 231 Y C 2.103 178.009 175.900 0.011 0.000 1.201 231 Y CA 2.808 60.949 58.100 0.068 0.000 1.115 231 Y CB -0.334 38.181 38.460 0.092 0.000 0.945 231 Y HN 0.552 nan 8.280 nan 0.000 0.497 232 L N -0.397 120.940 121.223 0.190 0.000 2.156 232 L HA -0.140 4.211 4.340 0.019 0.000 0.208 232 L C 2.080 178.895 176.870 -0.090 0.000 1.095 232 L CA 1.532 56.426 54.840 0.090 0.000 0.770 232 L CB -0.511 41.729 42.059 0.302 0.000 0.914 232 L HN 0.295 nan 8.230 nan 0.000 0.439 233 D N -0.535 119.582 120.400 -0.472 0.000 2.224 233 D HA -0.232 4.420 4.640 0.019 0.000 0.205 233 D C 2.100 178.332 176.300 -0.114 0.000 0.965 233 D CA 0.748 54.542 54.000 -0.343 0.000 0.852 233 D CB 0.231 40.635 40.800 -0.660 0.000 0.947 233 D HN 0.129 nan 8.370 nan 0.000 0.494 234 Q N 0.077 119.758 119.800 -0.199 0.000 2.045 234 Q HA -0.153 4.198 4.340 0.019 0.000 0.206 234 Q C 2.039 177.996 176.000 -0.072 0.000 0.991 234 Q CA 1.460 57.186 55.803 -0.128 0.000 0.851 234 Q CB -0.594 28.074 28.738 -0.116 0.000 0.911 234 Q HN 0.282 nan 8.270 nan 0.000 0.418 235 L N 0.865 122.015 121.223 -0.122 0.000 2.042 235 L HA -0.203 4.148 4.340 0.019 0.000 0.210 235 L C 2.057 178.914 176.870 -0.021 0.000 1.076 235 L CA 1.916 56.702 54.840 -0.090 0.000 0.749 235 L CB -1.762 40.249 42.059 -0.080 0.000 0.893 235 L HN 0.410 nan 8.230 nan 0.000 0.432 236 N N -0.461 118.249 118.700 0.016 0.000 2.149 236 N HA -0.205 4.547 4.740 0.019 0.000 0.188 236 N C 1.769 177.299 175.510 0.033 0.000 1.019 236 N CA 1.156 54.216 53.050 0.018 0.000 0.857 236 N CB -0.499 38.005 38.487 0.029 0.000 0.997 236 N HN 0.431 nan 8.380 nan 0.000 0.426 237 H N 0.640 119.694 119.070 -0.027 0.000 2.422 237 H HA 0.051 4.619 4.556 0.019 0.000 0.298 237 H C 2.051 177.444 175.328 0.109 0.000 1.098 237 H CA 0.994 57.078 56.048 0.060 0.000 1.315 237 H CB -0.146 29.678 29.762 0.103 0.000 1.382 237 H HN 0.236 nan 8.280 nan 0.000 0.523 238 I N -0.234 120.318 120.570 -0.030 0.000 2.353 238 I HA -0.191 3.991 4.170 0.019 0.000 0.248 238 I C 1.640 177.725 176.117 -0.053 0.000 1.119 238 I CA 0.849 61.920 61.300 -0.382 0.000 1.417 238 I CB -0.084 37.630 38.000 -0.475 0.000 1.078 238 I HN 0.220 nan 8.210 nan 0.000 0.421 239 L N 0.191 121.400 121.223 -0.023 0.000 2.313 239 L HA 0.018 4.370 4.340 0.019 0.000 0.214 239 L C 2.498 179.322 176.870 -0.076 0.000 1.119 239 L CA 0.995 55.802 54.840 -0.055 0.000 0.809 239 L CB -1.011 40.988 42.059 -0.100 0.000 0.933 239 L HN 0.273 nan 8.230 nan 0.000 0.449 240 G N -0.006 108.764 108.800 -0.050 0.000 2.598 240 G HA2 -0.035 3.937 3.960 0.019 0.000 0.215 240 G HA3 -0.035 3.937 3.960 0.019 0.000 0.215 240 G C 1.486 176.349 174.900 -0.062 0.000 1.131 240 G CA 0.362 45.415 45.100 -0.077 0.000 0.785 240 G HN 0.317 nan 8.290 nan 0.000 0.539 241 I N -1.032 119.542 120.570 0.007 0.000 3.673 241 I HA 0.206 4.387 4.170 0.019 0.000 0.281 241 I C 1.981 178.031 176.117 -0.112 0.000 1.182 241 I CA 0.130 61.409 61.300 -0.035 0.000 1.391 241 I CB 0.167 38.248 38.000 0.136 0.000 1.383 241 I HN -0.026 nan 8.210 nan 0.000 0.456 242 L N 1.234 122.459 121.223 0.003 0.000 2.554 242 L HA 0.263 4.615 4.340 0.019 0.000 0.226 242 L C 0.924 177.765 176.870 -0.048 0.000 1.137 242 L CA 0.237 55.081 54.840 0.007 0.000 0.863 242 L CB -0.734 41.444 42.059 0.199 0.000 0.985 242 L HN 0.431 nan 8.230 nan 0.000 0.451 243 G N -0.366 108.372 108.800 -0.104 0.000 2.758 243 G HA2 -0.219 3.753 3.960 0.019 0.000 0.686 243 G HA3 -0.219 3.753 3.960 0.019 0.000 0.686 243 G C -0.243 174.522 174.900 -0.225 0.000 1.389 243 G CA -0.584 44.408 45.100 -0.179 0.000 0.845 243 G HN 0.087 nan 8.290 nan 0.000 0.572 244 S N 2.083 117.576 115.700 -0.345 0.000 2.552 244 S HA 0.396 4.877 4.470 0.019 0.000 0.289 244 S C -1.655 172.747 174.600 -0.331 0.000 1.304 244 S CA 0.030 58.025 58.200 -0.343 0.000 1.063 244 S CB 0.844 63.817 63.200 -0.378 0.000 0.848 244 S HN 0.684 nan 8.310 nan 0.000 0.499 245 P HA 0.264 nan 4.420 nan 0.000 0.278 245 P C -0.460 176.622 177.300 -0.364 0.000 1.238 245 P CA -0.513 62.185 63.100 -0.671 0.000 0.794 245 P CB 0.781 31.694 31.700 -1.311 0.000 0.955 246 S N 1.131 116.676 115.700 -0.259 0.000 2.745 246 S HA 0.265 4.746 4.470 0.019 0.000 0.292 246 S C 1.050 175.579 174.600 -0.117 0.000 1.133 246 S CA -0.627 57.489 58.200 -0.140 0.000 0.998 246 S CB 0.919 64.072 63.200 -0.080 0.000 1.087 246 S HN 0.412 nan 8.310 nan 0.000 0.551 247 Q N 0.597 120.354 119.800 -0.073 0.000 1.856 247 Q HA -0.133 4.218 4.340 0.019 0.000 0.233 247 Q C 1.729 177.705 176.000 -0.040 0.000 0.995 247 Q CA 1.310 57.083 55.803 -0.050 0.000 0.877 247 Q CB -0.514 28.203 28.738 -0.036 0.000 0.937 247 Q HN 0.704 nan 8.270 nan 0.000 0.423 248 E N 1.208 121.387 120.200 -0.036 0.000 2.253 248 E HA -0.170 4.191 4.350 0.019 0.000 0.202 248 E C 0.242 176.824 176.600 -0.030 0.000 1.014 248 E CA 0.673 57.049 56.400 -0.040 0.000 0.823 248 E CB -0.457 29.220 29.700 -0.039 0.000 0.736 248 E HN 0.282 nan 8.360 nan 0.000 0.478 249 D N 0.703 121.090 120.400 -0.021 0.000 2.385 249 D HA -0.058 4.593 4.640 0.019 0.000 0.260 249 D C 1.263 177.619 176.300 0.092 0.000 1.326 249 D CA 0.025 54.035 54.000 0.018 0.000 1.023 249 D CB 0.102 40.856 40.800 -0.077 0.000 1.083 249 D HN -0.033 nan 8.370 nan 0.000 0.517 250 L N 4.365 125.670 121.223 0.137 0.000 4.914 250 L HA -0.392 3.960 4.340 0.019 0.000 0.443 250 L C 1.384 178.324 176.870 0.117 0.000 1.095 250 L CA 2.094 57.041 54.840 0.179 0.000 0.975 250 L CB -1.800 40.472 42.059 0.356 0.000 1.914 250 L HN 0.640 nan 8.230 nan 0.000 0.837 251 N N 0.544 119.280 118.700 0.060 0.000 2.417 251 N HA -0.185 4.566 4.740 0.019 0.000 0.187 251 N C 1.546 177.074 175.510 0.029 0.000 1.027 251 N CA 1.690 54.762 53.050 0.037 0.000 0.891 251 N CB -1.565 36.923 38.487 0.002 0.000 0.956 251 N HN 0.855 nan 8.380 nan 0.000 0.442 252 C N -0.743 118.565 119.300 0.013 0.000 2.503 252 C HA 0.292 4.763 4.460 0.019 0.000 0.302 252 C C 2.029 177.052 174.990 0.055 0.000 1.475 252 C CA -0.966 58.055 59.018 0.006 0.000 1.625 252 C CB -2.386 25.310 27.740 -0.074 0.000 1.564 252 C HN 0.496 nan 8.230 nan 0.000 0.603 253 I N -0.319 120.287 120.570 0.060 0.000 5.336 253 I HA 0.547 4.728 4.170 0.019 0.000 0.226 253 I C 0.468 176.612 176.117 0.045 0.000 0.934 253 I CA -0.047 61.290 61.300 0.062 0.000 1.596 253 I CB 0.511 38.549 38.000 0.064 0.000 1.414 253 I HN 0.321 nan 8.210 nan 0.000 0.450 254 I N -0.278 120.319 120.570 0.046 0.000 2.608 254 I HA 0.119 4.300 4.170 0.019 0.000 0.303 254 I C -1.808 174.336 176.117 0.045 0.000 1.865 254 I CA -0.648 60.675 61.300 0.038 0.000 0.936 254 I CB 1.807 39.825 38.000 0.029 0.000 1.476 254 I HN 0.676 nan 8.210 nan 0.000 0.610 255 N N 2.454 121.177 118.700 0.038 0.000 4.028 255 N HA -0.133 4.618 4.740 0.019 0.000 0.278 255 N C -0.594 174.945 175.510 0.048 0.000 2.141 255 N CA 0.320 53.396 53.050 0.043 0.000 2.619 255 N CB -0.027 38.493 38.487 0.055 0.000 0.444 255 N HN 0.620 nan 8.380 nan 0.000 0.549 256 L N 4.398 125.644 121.223 0.039 0.000 1.973 256 L HA 0.059 4.410 4.340 0.019 0.000 0.208 256 L C 2.013 178.916 176.870 0.055 0.000 1.073 256 L CA 1.609 56.472 54.840 0.040 0.000 0.746 256 L CB -0.328 41.748 42.059 0.028 0.000 0.891 256 L HN 0.604 nan 8.230 nan 0.000 0.433 257 K N -0.082 120.350 120.400 0.052 0.000 2.113 257 K HA -0.136 4.195 4.320 0.019 0.000 0.208 257 K C 2.010 178.679 176.600 0.115 0.000 1.047 257 K CA 1.548 57.874 56.287 0.066 0.000 0.928 257 K CB -0.909 31.613 32.500 0.037 0.000 0.716 257 K HN 0.500 nan 8.250 nan 0.000 0.446 258 A N 1.020 123.913 122.820 0.121 0.000 1.930 258 A HA -0.087 4.244 4.320 0.019 0.000 0.215 258 A C 2.278 179.986 177.584 0.207 0.000 1.176 258 A CA 1.133 53.290 52.037 0.200 0.000 0.632 258 A CB -0.313 18.791 19.000 0.174 0.000 0.819 258 A HN 0.263 nan 8.150 nan 0.000 0.445 259 R N 0.250 120.825 120.500 0.124 0.000 2.073 259 R HA -0.130 4.221 4.340 0.019 0.000 0.234 259 R C 1.893 178.228 176.300 0.059 0.000 1.134 259 R CA 1.911 58.060 56.100 0.081 0.000 0.952 259 R CB -0.437 29.897 30.300 0.057 0.000 0.850 259 R HN 0.713 nan 8.270 nan 0.000 0.433 260 N N -0.835 117.909 118.700 0.074 0.000 2.084 260 N HA -0.243 4.508 4.740 0.019 0.000 0.190 260 N C 1.663 177.214 175.510 0.068 0.000 1.030 260 N CA 1.377 54.461 53.050 0.057 0.000 0.849 260 N CB -0.287 38.239 38.487 0.064 0.000 1.012 260 N HN 0.238 nan 8.380 nan 0.000 0.423 261 Y N 1.607 121.916 120.300 0.015 0.000 2.207 261 Y HA -0.158 4.404 4.550 0.019 0.000 0.287 261 Y C 2.070 177.977 175.900 0.011 0.000 1.156 261 Y CA 1.091 59.203 58.100 0.019 0.000 1.182 261 Y CB -0.394 38.087 38.460 0.036 0.000 0.979 261 Y HN 0.027 nan 8.280 nan 0.000 0.521 262 L N -0.754 120.351 121.223 -0.197 0.000 2.023 262 L HA -0.123 4.229 4.340 0.019 0.000 0.205 262 L C 2.025 178.749 176.870 -0.244 0.000 1.073 262 L CA 1.047 55.712 54.840 -0.291 0.000 0.745 262 L CB -0.699 41.319 42.059 -0.069 0.000 0.900 262 L HN 0.198 nan 8.230 nan 0.000 0.435 263 L N -0.573 120.564 121.223 -0.143 0.000 2.551 263 L HA -0.150 4.201 4.340 0.019 0.000 0.230 263 L C 2.535 179.332 176.870 -0.121 0.000 1.163 263 L CA 1.633 56.399 54.840 -0.124 0.000 0.826 263 L CB -1.596 40.419 42.059 -0.073 0.000 0.943 263 L HN 0.408 nan 8.230 nan 0.000 0.452 264 S N -1.529 114.077 115.700 -0.157 0.000 2.492 264 S HA 0.075 4.557 4.470 0.019 0.000 0.218 264 S C 0.949 175.453 174.600 -0.160 0.000 1.016 264 S CA -0.407 57.715 58.200 -0.129 0.000 0.916 264 S CB 0.121 63.272 63.200 -0.083 0.000 0.791 264 S HN 0.094 nan 8.310 nan 0.000 0.513 265 L N 3.498 124.561 121.223 -0.266 0.000 2.516 265 L HA 0.237 4.588 4.340 0.019 0.000 0.288 265 L C -1.740 175.055 176.870 -0.127 0.000 1.246 265 L CA -1.164 53.544 54.840 -0.221 0.000 0.844 265 L CB -0.589 41.304 42.059 -0.276 0.000 1.106 265 L HN 0.239 nan 8.230 nan 0.000 0.509 266 P HA -0.073 nan 4.420 nan 0.000 0.267 266 P C -0.254 177.022 177.300 -0.040 0.000 1.200 266 P CA -0.127 62.952 63.100 -0.036 0.000 0.772 266 P CB 0.244 31.930 31.700 -0.023 0.000 0.855 267 H N 2.983 122.008 119.070 -0.075 0.000 2.972 267 H HA 0.079 4.646 4.556 0.019 0.000 0.343 267 H C -0.331 174.952 175.328 -0.075 0.000 1.054 267 H CA 0.840 56.841 56.048 -0.079 0.000 1.412 267 H CB 0.413 30.135 29.762 -0.068 0.000 1.385 267 H HN 0.350 nan 8.280 nan 0.000 0.600 268 K N 4.158 124.081 120.400 -0.795 0.000 2.371 268 K HA 0.296 4.628 4.320 0.019 0.000 0.251 268 K C -0.312 175.926 176.600 -0.603 0.000 0.934 268 K CA -1.022 54.981 56.287 -0.473 0.000 0.798 268 K CB 1.730 34.050 32.500 -0.300 0.000 1.204 268 K HN 0.582 nan 8.250 nan 0.000 0.427 269 N N 1.623 120.196 118.700 -0.211 0.000 2.482 269 N HA 0.149 4.900 4.740 0.019 0.000 0.279 269 N C -0.801 174.639 175.510 -0.116 0.000 1.182 269 N CA -0.488 52.517 53.050 -0.076 0.000 0.969 269 N CB 1.286 39.794 38.487 0.034 0.000 1.201 269 N HN 0.389 nan 8.380 nan 0.000 0.523 270 K N 0.941 121.284 120.400 -0.094 0.000 2.349 270 K HA 0.186 4.517 4.320 0.019 0.000 0.288 270 K C -0.841 175.657 176.600 -0.171 0.000 1.058 270 K CA -0.340 55.863 56.287 -0.140 0.000 0.953 270 K CB 0.429 32.858 32.500 -0.118 0.000 0.997 270 K HN 0.179 nan 8.250 nan 0.000 0.477 271 V N 8.431 128.206 119.914 -0.232 0.000 2.405 271 V HA 0.135 4.267 4.120 0.019 0.000 0.264 271 V C -1.800 174.088 176.094 -0.342 0.000 1.048 271 V CA -1.629 60.527 62.300 -0.239 0.000 0.966 271 V CB 0.672 32.356 31.823 -0.232 0.000 1.015 271 V HN 0.856 nan 8.190 nan 0.000 0.477 272 P HA -0.045 nan 4.420 nan 0.000 0.262 272 P C 0.577 177.799 177.300 -0.130 0.000 1.199 272 P CA 0.177 63.165 63.100 -0.186 0.000 0.763 272 P CB 0.502 32.164 31.700 -0.063 0.000 0.790 273 W N 3.796 125.120 121.300 0.041 0.000 2.280 273 W HA -0.338 4.333 4.660 0.019 0.000 0.332 273 W C 2.250 178.821 176.519 0.085 0.000 1.300 273 W CA 1.949 59.347 57.345 0.088 0.000 1.274 273 W CB -1.720 27.819 29.460 0.131 0.000 1.141 273 W HN 0.446 nan 8.180 nan 0.000 0.474 274 N N 0.563 119.456 118.700 0.321 0.000 2.586 274 N HA -0.222 4.530 4.740 0.019 0.000 0.191 274 N C 1.487 177.060 175.510 0.106 0.000 1.085 274 N CA 1.734 54.904 53.050 0.201 0.000 0.921 274 N CB -0.594 37.977 38.487 0.141 0.000 0.954 274 N HN 0.264 nan 8.380 nan 0.000 0.448 275 R N -0.163 120.366 120.500 0.049 0.000 2.090 275 R HA 0.205 4.556 4.340 0.019 0.000 0.219 275 R C 1.688 177.932 176.300 -0.093 0.000 1.100 275 R CA 0.564 56.647 56.100 -0.029 0.000 0.991 275 R CB -0.040 30.222 30.300 -0.064 0.000 0.893 275 R HN 0.277 nan 8.270 nan 0.000 0.443 276 L N -0.443 120.673 121.223 -0.179 0.000 2.209 276 L HA 0.041 4.393 4.340 0.019 0.000 0.207 276 L C 0.198 176.740 176.870 -0.547 0.000 1.094 276 L CA 0.695 55.273 54.840 -0.436 0.000 0.790 276 L CB 0.196 41.848 42.059 -0.678 0.000 0.932 276 L HN 0.033 nan 8.230 nan 0.000 0.447 277 F N 0.385 120.371 119.950 0.060 0.000 2.438 277 F HA 0.298 4.836 4.527 0.019 0.000 0.315 277 F C -1.712 174.106 175.800 0.031 0.000 1.258 277 F CA -2.612 55.410 58.000 0.036 0.000 1.180 277 F CB 0.048 39.067 39.000 0.032 0.000 1.412 277 F HN -0.098 nan 8.300 nan 0.000 0.544 278 P HA 0.075 nan 4.420 nan 0.000 0.258 278 P C -0.188 177.161 177.300 0.081 0.000 1.559 278 P CA 0.574 63.723 63.100 0.082 0.000 0.855 278 P CB 0.273 31.993 31.700 0.033 0.000 1.594 279 N N -1.502 117.264 118.700 0.112 0.000 1.900 279 N HA 0.088 4.839 4.740 0.019 0.000 0.227 279 N C 0.344 175.903 175.510 0.082 0.000 1.411 279 N CA -0.106 52.994 53.050 0.084 0.000 0.780 279 N CB 0.711 39.242 38.487 0.075 0.000 1.082 279 N HN 0.095 nan 8.380 nan 0.000 0.505 280 A N 0.732 123.606 122.820 0.090 0.000 2.304 280 A HA 0.221 4.552 4.320 0.019 0.000 0.271 280 A C 0.240 177.831 177.584 0.012 0.000 1.091 280 A CA -0.270 51.780 52.037 0.021 0.000 0.812 280 A CB 0.471 19.428 19.000 -0.072 0.000 1.056 280 A HN 0.135 nan 8.150 nan 0.000 0.489 281 D N 0.756 121.153 120.400 -0.006 0.000 2.443 281 D HA 0.043 4.694 4.640 0.019 0.000 0.239 281 D C 0.954 177.247 176.300 -0.013 0.000 1.136 281 D CA 0.490 54.509 54.000 0.031 0.000 0.879 281 D CB 0.868 41.749 40.800 0.135 0.000 1.195 281 D HN 0.403 nan 8.370 nan 0.000 0.443 282 S N 3.508 119.229 115.700 0.034 0.000 2.359 282 S HA -0.199 4.282 4.470 0.019 0.000 0.224 282 S C 1.703 176.315 174.600 0.019 0.000 1.035 282 S CA 1.196 59.417 58.200 0.034 0.000 1.018 282 S CB -0.057 63.176 63.200 0.056 0.000 0.876 282 S HN 0.514 nan 8.310 nan 0.000 0.448 283 K N 1.675 122.121 120.400 0.076 0.000 2.097 283 K HA 0.100 4.432 4.320 0.019 0.000 0.206 283 K C 2.255 178.795 176.600 -0.101 0.000 1.049 283 K CA 1.099 57.480 56.287 0.158 0.000 0.933 283 K CB -0.562 32.154 32.500 0.360 0.000 0.717 283 K HN 0.356 nan 8.250 nan 0.000 0.442 284 A N 0.610 123.135 122.820 -0.491 0.000 1.877 284 A HA -0.115 4.216 4.320 0.019 0.000 0.216 284 A C 2.016 179.215 177.584 -0.641 0.000 1.186 284 A CA 1.280 52.661 52.037 -1.093 0.000 0.620 284 A CB -0.646 17.653 19.000 -1.169 0.000 0.822 284 A HN 0.207 nan 8.150 nan 0.000 0.443 285 L N -0.216 120.759 121.223 -0.414 0.000 2.362 285 L HA -0.122 4.230 4.340 0.019 0.000 0.219 285 L C 2.218 178.889 176.870 -0.333 0.000 1.134 285 L CA 1.256 55.871 54.840 -0.375 0.000 0.807 285 L CB -0.427 41.553 42.059 -0.132 0.000 0.927 285 L HN 0.527 nan 8.230 nan 0.000 0.447 286 D N 0.573 120.858 120.400 -0.192 0.000 2.162 286 D HA -0.153 4.498 4.640 0.019 0.000 0.203 286 D C 2.099 178.319 176.300 -0.132 0.000 0.967 286 D CA 0.735 54.702 54.000 -0.054 0.000 0.840 286 D CB 0.384 41.251 40.800 0.112 0.000 0.972 286 D HN 0.251 nan 8.370 nan 0.000 0.482 287 L N 0.716 121.723 121.223 -0.360 0.000 2.240 287 L HA 0.047 4.398 4.340 0.019 0.000 0.211 287 L C 2.114 178.718 176.870 -0.442 0.000 1.106 287 L CA 0.828 55.333 54.840 -0.558 0.000 0.793 287 L CB -0.715 40.791 42.059 -0.921 0.000 0.927 287 L HN 0.029 nan 8.230 nan 0.000 0.446 288 L N -0.066 120.825 121.223 -0.553 0.000 2.027 288 L HA -0.186 4.165 4.340 0.019 0.000 0.206 288 L C 2.143 178.603 176.870 -0.684 0.000 1.074 288 L CA 2.262 56.686 54.840 -0.694 0.000 0.745 288 L CB -0.798 40.678 42.059 -0.971 0.000 0.898 288 L HN 0.482 nan 8.230 nan 0.000 0.433 289 D N -0.727 119.277 120.400 -0.660 0.000 2.123 289 D HA -0.233 4.419 4.640 0.019 0.000 0.196 289 D C 1.973 178.307 176.300 0.057 0.000 0.992 289 D CA 1.514 55.434 54.000 -0.135 0.000 0.833 289 D CB 0.015 40.945 40.800 0.215 0.000 0.954 289 D HN 0.344 nan 8.370 nan 0.000 0.455 290 K N -0.690 119.699 120.400 -0.019 0.000 2.365 290 K HA -0.004 4.328 4.320 0.019 0.000 0.199 290 K C 2.006 178.629 176.600 0.039 0.000 1.045 290 K CA 0.613 56.927 56.287 0.045 0.000 0.962 290 K CB 0.025 32.548 32.500 0.039 0.000 0.759 290 K HN 0.354 nan 8.250 nan 0.000 0.469 291 M N 0.256 119.829 119.600 -0.046 0.000 2.357 291 M HA 0.029 4.520 4.480 0.019 0.000 0.266 291 M C 0.863 177.171 176.300 0.013 0.000 1.095 291 M CA 0.867 56.149 55.300 -0.030 0.000 1.156 291 M CB 0.293 32.813 32.600 -0.133 0.000 1.365 291 M HN -0.006 nan 8.290 nan 0.000 0.447 292 L N 2.072 123.272 121.223 -0.037 0.000 2.865 292 L HA 0.177 4.529 4.340 0.019 0.000 0.233 292 L C 0.138 177.226 176.870 0.363 0.000 1.320 292 L CA -0.476 54.347 54.840 -0.028 0.000 1.225 292 L CB -0.925 41.093 42.059 -0.067 0.000 1.542 292 L HN 0.188 nan 8.230 nan 0.000 0.432 293 T N -4.566 110.249 114.554 0.435 0.000 2.771 293 T HA 0.235 4.597 4.350 0.019 0.000 0.281 293 T C 0.885 175.878 174.700 0.488 0.000 0.982 293 T CA -0.592 61.765 62.100 0.429 0.000 0.978 293 T CB 1.511 70.559 68.868 0.300 0.000 0.930 293 T HN 0.150 nan 8.240 nan 0.000 0.447 294 F N 3.458 123.593 119.950 0.308 0.000 2.063 294 F HA -0.165 4.374 4.527 0.019 0.000 0.298 294 F C 1.439 177.280 175.800 0.069 0.000 1.105 294 F CA 1.607 59.685 58.000 0.131 0.000 1.215 294 F CB -0.139 38.894 39.000 0.056 0.000 0.972 294 F HN 0.737 nan 8.300 nan 0.000 0.483 295 N N 1.404 120.316 118.700 0.353 0.000 2.452 295 N HA 0.010 4.761 4.740 0.019 0.000 0.266 295 N C -1.861 173.781 175.510 0.221 0.000 1.175 295 N CA -1.027 52.179 53.050 0.261 0.000 0.945 295 N CB 0.900 39.520 38.487 0.222 0.000 1.063 295 N HN -0.003 nan 8.380 nan 0.000 0.472 296 P HA -0.072 nan 4.420 nan 0.000 0.237 296 P C 0.090 177.456 177.300 0.109 0.000 1.178 296 P CA 1.078 64.254 63.100 0.126 0.000 0.766 296 P CB 0.239 31.969 31.700 0.051 0.000 0.876 297 H N 0.062 119.177 119.070 0.075 0.000 2.448 297 H HA 0.108 4.675 4.556 0.019 0.000 0.292 297 H C 1.916 177.292 175.328 0.079 0.000 1.035 297 H CA 1.078 57.166 56.048 0.068 0.000 1.349 297 H CB -0.003 29.795 29.762 0.060 0.000 1.425 297 H HN 0.011 nan 8.280 nan 0.000 0.539 298 K N 0.724 121.257 120.400 0.222 0.000 2.400 298 K HA 0.059 4.391 4.320 0.019 0.000 0.194 298 K C 0.639 177.330 176.600 0.152 0.000 1.033 298 K CA -0.033 56.356 56.287 0.170 0.000 1.021 298 K CB 0.299 32.901 32.500 0.170 0.000 0.808 298 K HN 0.084 nan 8.250 nan 0.000 0.505 299 R N 1.805 122.399 120.500 0.157 0.000 2.522 299 R HA 0.088 4.439 4.340 0.019 0.000 0.284 299 R C 0.266 176.631 176.300 0.108 0.000 1.032 299 R CA -0.013 56.175 56.100 0.147 0.000 1.049 299 R CB 0.152 30.549 30.300 0.162 0.000 0.956 299 R HN 0.098 nan 8.270 nan 0.000 0.422 300 I N 2.782 123.409 120.570 0.094 0.000 2.836 300 I HA -0.027 4.154 4.170 0.019 0.000 0.285 300 I C -0.059 176.101 176.117 0.072 0.000 1.174 300 I CA 0.281 61.625 61.300 0.073 0.000 1.405 300 I CB 0.541 38.572 38.000 0.053 0.000 1.385 300 I HN 0.674 nan 8.210 nan 0.000 0.594 301 E N 4.695 124.934 120.200 0.066 0.000 2.250 301 E HA 0.098 4.459 4.350 0.019 0.000 0.269 301 E C 0.642 177.282 176.600 0.067 0.000 1.018 301 E CA -0.543 55.904 56.400 0.078 0.000 0.873 301 E CB 2.026 31.769 29.700 0.072 0.000 1.134 301 E HN 0.604 nan 8.360 nan 0.000 0.403 302 V N 2.598 122.565 119.914 0.089 0.000 2.250 302 V HA -0.356 3.775 4.120 0.019 0.000 0.250 302 V C 1.907 178.015 176.094 0.023 0.000 1.060 302 V CA 2.806 65.129 62.300 0.038 0.000 1.030 302 V CB -0.555 31.277 31.823 0.016 0.000 0.643 302 V HN 0.826 nan 8.190 nan 0.000 0.445 303 E N -0.813 119.417 120.200 0.050 0.000 2.204 303 E HA -0.305 4.056 4.350 0.019 0.000 0.195 303 E C 2.015 178.604 176.600 -0.018 0.000 0.990 303 E CA 1.678 58.108 56.400 0.049 0.000 0.821 303 E CB -0.376 29.375 29.700 0.086 0.000 0.750 303 E HN 0.778 nan 8.360 nan 0.000 0.477 304 Q N 0.469 120.268 119.800 -0.000 0.000 2.212 304 Q HA 0.086 4.438 4.340 0.019 0.000 0.199 304 Q C 2.261 178.251 176.000 -0.017 0.000 0.950 304 Q CA 0.880 56.678 55.803 -0.008 0.000 0.863 304 Q CB 0.044 28.801 28.738 0.033 0.000 0.944 304 Q HN 0.377 nan 8.270 nan 0.000 0.465 305 A N 1.191 124.003 122.820 -0.013 0.000 1.872 305 A HA -0.110 4.221 4.320 0.019 0.000 0.214 305 A C 2.075 179.641 177.584 -0.031 0.000 1.187 305 A CA 0.859 52.890 52.037 -0.010 0.000 0.614 305 A CB -0.670 18.314 19.000 -0.027 0.000 0.826 305 A HN 0.254 nan 8.150 nan 0.000 0.442 306 L N -0.728 120.439 121.223 -0.093 0.000 2.081 306 L HA -0.198 4.154 4.340 0.019 0.000 0.212 306 L C 2.400 178.893 176.870 -0.627 0.000 1.080 306 L CA 1.111 55.857 54.840 -0.157 0.000 0.754 306 L CB -0.328 41.700 42.059 -0.051 0.000 0.893 306 L HN 0.424 nan 8.230 nan 0.000 0.433 307 A N -1.952 120.415 122.820 -0.755 0.000 2.476 307 A HA 0.030 4.361 4.320 0.019 0.000 0.263 307 A C 0.384 177.853 177.584 -0.192 0.000 1.342 307 A CA -0.232 51.330 52.037 -0.791 0.000 0.926 307 A CB -0.800 17.875 19.000 -0.543 0.000 1.019 307 A HN 0.321 nan 8.150 nan 0.000 0.515 308 H N -0.014 118.965 119.070 -0.152 0.000 2.483 308 H HA 0.304 4.871 4.556 0.019 0.000 0.338 308 H C -2.053 173.296 175.328 0.035 0.000 1.152 308 H CA -1.746 54.287 56.048 -0.026 0.000 1.264 308 H CB 1.725 31.490 29.762 0.006 0.000 1.510 308 H HN -0.018 nan 8.280 nan 0.000 0.530 309 P HA -0.269 nan 4.420 nan 0.000 0.216 309 P C 1.139 178.566 177.300 0.213 0.000 1.167 309 P CA 1.855 64.898 63.100 -0.094 0.000 0.933 309 P CB -0.316 31.225 31.700 -0.264 0.000 0.793 310 Y N 0.313 120.837 120.300 0.373 0.000 2.062 310 Y HA -0.235 4.327 4.550 0.019 0.000 0.276 310 Y C 1.880 177.903 175.900 0.204 0.000 1.189 310 Y CA 1.711 59.962 58.100 0.252 0.000 1.130 310 Y CB -1.238 37.325 38.460 0.171 0.000 0.959 310 Y HN -0.160 nan 8.280 nan 0.000 0.499 311 L N 0.880 122.248 121.223 0.241 0.000 2.627 311 L HA -0.030 4.321 4.340 0.019 0.000 0.233 311 L C 2.280 179.257 176.870 0.179 0.000 1.144 311 L CA 0.694 55.643 54.840 0.182 0.000 0.892 311 L CB -0.655 41.572 42.059 0.280 0.000 1.039 311 L HN 0.304 nan 8.230 nan 0.000 0.442 312 E N 1.665 121.935 120.200 0.116 0.000 2.130 312 E HA -0.340 4.021 4.350 0.019 0.000 0.196 312 E C 1.856 178.454 176.600 -0.003 0.000 0.998 312 E CA 1.731 58.185 56.400 0.090 0.000 0.806 312 E CB -0.006 29.719 29.700 0.042 0.000 0.738 312 E HN 0.666 nan 8.360 nan 0.000 0.459 313 Q N -1.257 118.461 119.800 -0.137 0.000 2.368 313 Q HA -0.173 4.178 4.340 0.019 0.000 0.210 313 Q C 0.805 176.440 176.000 -0.608 0.000 0.982 313 Q CA 1.429 56.997 55.803 -0.392 0.000 0.884 313 Q CB 0.019 28.422 28.738 -0.558 0.000 0.933 313 Q HN 0.422 nan 8.270 nan 0.000 0.460 314 Y N -2.607 117.586 120.300 -0.179 0.000 2.512 314 Y HA 0.103 4.665 4.550 0.019 0.000 0.268 314 Y C 0.038 175.778 175.900 -0.267 0.000 1.102 314 Y CA -0.745 57.114 58.100 -0.402 0.000 1.261 314 Y CB 0.073 38.022 38.460 -0.851 0.000 1.250 314 Y HN 0.015 nan 8.280 nan 0.000 0.506 315 Y N 3.287 123.606 120.300 0.032 0.000 2.904 315 Y HA 0.147 4.708 4.550 0.019 0.000 0.336 315 Y C -0.223 175.750 175.900 0.123 0.000 1.263 315 Y CA 0.325 58.533 58.100 0.180 0.000 1.547 315 Y CB 0.198 38.755 38.460 0.161 0.000 1.272 315 Y HN 0.263 nan 8.280 nan 0.000 0.596 316 D N 7.353 127.521 120.400 -0.388 0.000 2.329 316 D HA 0.110 4.762 4.640 0.019 0.000 0.217 316 D C -2.761 173.363 176.300 -0.293 0.000 1.317 316 D CA -0.968 52.816 54.000 -0.359 0.000 0.928 316 D CB 0.785 41.531 40.800 -0.091 0.000 1.544 316 D HN 0.294 nan 8.370 nan 0.000 0.499 317 P HA 0.022 nan 4.420 nan 0.000 0.258 317 P C 0.618 177.882 177.300 -0.061 0.000 1.319 317 P CA 0.282 63.282 63.100 -0.167 0.000 0.785 317 P CB 0.009 31.625 31.700 -0.140 0.000 1.252 318 S N -2.058 113.605 115.700 -0.061 0.000 2.505 318 S HA 0.088 4.570 4.470 0.019 0.000 0.216 318 S C 0.941 175.546 174.600 0.008 0.000 1.018 318 S CA -0.016 58.172 58.200 -0.021 0.000 0.911 318 S CB -0.305 62.877 63.200 -0.031 0.000 0.818 318 S HN -0.047 nan 8.310 nan 0.000 0.497 319 D N 1.508 121.922 120.400 0.022 0.000 2.891 319 D HA 0.264 4.915 4.640 0.019 0.000 0.312 319 D C -0.827 175.536 176.300 0.105 0.000 1.354 319 D CA -0.106 53.929 54.000 0.058 0.000 0.838 319 D CB 0.127 40.965 40.800 0.064 0.000 1.117 319 D HN 0.450 nan 8.370 nan 0.000 0.473 320 E N 1.593 121.856 120.200 0.105 0.000 2.908 320 E HA 0.205 4.566 4.350 0.019 0.000 0.291 320 E C -2.436 174.265 176.600 0.167 0.000 1.154 320 E CA -1.479 55.016 56.400 0.158 0.000 0.784 320 E CB 1.401 31.201 29.700 0.167 0.000 1.500 320 E HN 0.243 nan 8.360 nan 0.000 0.382 321 P HA 0.118 nan 4.420 nan 0.000 0.269 321 P C -0.096 177.395 177.300 0.318 0.000 1.215 321 P CA 0.066 63.298 63.100 0.219 0.000 0.780 321 P CB 0.986 32.806 31.700 0.200 0.000 0.898 322 I N -2.268 118.409 120.570 0.178 0.000 3.206 322 I HA 0.759 4.941 4.170 0.019 0.000 0.313 322 I C -0.396 175.572 176.117 -0.248 0.000 1.103 322 I CA -1.955 59.317 61.300 -0.046 0.000 0.985 322 I CB 1.767 39.728 38.000 -0.066 0.000 1.240 322 I HN 0.250 nan 8.210 nan 0.000 0.464 323 A N 1.572 124.027 122.820 -0.610 0.000 2.492 323 A HA 0.243 4.574 4.320 0.019 0.000 0.254 323 A C 0.664 178.159 177.584 -0.149 0.000 1.091 323 A CA -0.188 51.572 52.037 -0.462 0.000 0.768 323 A CB -0.052 18.680 19.000 -0.447 0.000 1.028 323 A HN 0.836 nan 8.150 nan 0.000 0.498 324 E N 1.807 121.977 120.200 -0.050 0.000 2.150 324 E HA 0.187 4.548 4.350 0.019 0.000 0.193 324 E C 0.618 177.212 176.600 -0.010 0.000 0.985 324 E CA 1.501 57.896 56.400 -0.008 0.000 0.814 324 E CB -0.118 29.595 29.700 0.020 0.000 0.752 324 E HN 0.788 nan 8.360 nan 0.000 0.466 325 A N 0.740 123.555 122.820 -0.007 0.000 2.429 325 A HA 0.541 4.873 4.320 0.019 0.000 0.289 325 A C -2.730 174.870 177.584 0.026 0.000 1.043 325 A CA -1.698 50.342 52.037 0.004 0.000 0.722 325 A CB 0.815 19.816 19.000 0.002 0.000 1.243 325 A HN -0.131 nan 8.150 nan 0.000 0.415 326 P HA -0.001 nan 4.420 nan 0.000 0.269 326 P C -0.232 177.159 177.300 0.152 0.000 1.205 326 P CA 0.214 63.376 63.100 0.104 0.000 0.780 326 P CB 0.194 31.944 31.700 0.083 0.000 0.858 327 F N 3.117 123.135 119.950 0.113 0.000 2.616 327 F HA -0.036 4.502 4.527 0.018 0.000 0.331 327 F C 1.172 177.026 175.800 0.091 0.000 1.309 327 F CA 0.105 58.170 58.000 0.108 0.000 1.068 327 F CB -0.449 38.617 39.000 0.111 0.000 1.464 327 F HN 0.047 nan 8.300 nan 0.000 0.667 328 K N 2.519 122.911 120.400 -0.014 0.000 2.517 328 K HA -0.242 4.090 4.320 0.019 0.000 0.271 328 K C 0.723 177.412 176.600 0.149 0.000 0.969 328 K CA 0.451 56.765 56.287 0.045 0.000 0.932 328 K CB 0.005 32.485 32.500 -0.033 0.000 0.907 328 K HN 0.562 nan 8.250 nan 0.000 0.525 329 F N 1.090 121.034 119.950 -0.009 0.000 2.765 329 F HA 0.056 4.587 4.527 0.008 0.000 0.302 329 F C 0.649 176.440 175.800 -0.015 0.000 1.111 329 F CA 0.012 58.009 58.000 -0.004 0.000 1.359 329 F CB 0.062 39.053 39.000 -0.015 0.000 1.097 329 F HN 0.480 nan 8.300 nan 0.000 0.577 330 D N 0.652 121.033 120.400 -0.033 0.000 2.392 330 D HA -0.020 4.631 4.640 0.019 0.000 0.228 330 D C 0.053 176.258 176.300 -0.158 0.000 1.003 330 D CA 1.011 54.950 54.000 -0.102 0.000 0.917 330 D CB -0.051 40.711 40.800 -0.064 0.000 0.890 330 D HN 0.207 nan 8.370 nan 0.000 0.532 331 M N -0.190 119.305 119.600 -0.175 0.000 2.355 331 M HA 0.163 4.654 4.480 0.019 0.000 0.232 331 M C -0.199 176.048 176.300 -0.089 0.000 0.988 331 M CA -0.270 54.950 55.300 -0.133 0.000 0.931 331 M CB 2.863 35.425 32.600 -0.063 0.000 2.294 331 M HN -0.235 nan 8.290 nan 0.000 0.459 332 E N 2.305 122.403 120.200 -0.170 0.000 3.875 332 E HA 0.339 4.700 4.350 0.019 0.000 0.239 332 E C -0.392 176.181 176.600 -0.046 0.000 1.293 332 E CA 0.059 56.421 56.400 -0.064 0.000 1.646 332 E CB 0.640 30.284 29.700 -0.093 0.000 1.954 332 E HN 0.694 nan 8.360 nan 0.000 0.686 333 L N 3.998 125.167 121.223 -0.091 0.000 2.774 333 L HA -0.034 4.318 4.340 0.019 0.000 0.284 333 L C -0.093 176.751 176.870 -0.044 0.000 1.149 333 L CA 0.236 55.054 54.840 -0.037 0.000 1.069 333 L CB -0.047 41.999 42.059 -0.022 0.000 1.407 333 L HN 0.138 nan 8.230 nan 0.000 0.460 334 D N 0.546 120.921 120.400 -0.041 0.000 2.325 334 D HA 0.009 4.660 4.640 0.019 0.000 0.225 334 D C 0.154 176.418 176.300 -0.061 0.000 1.096 334 D CA 0.321 54.293 54.000 -0.046 0.000 0.844 334 D CB 0.255 41.027 40.800 -0.047 0.000 0.925 334 D HN 0.381 nan 8.370 nan 0.000 0.513 335 D N 1.047 121.413 120.400 -0.057 0.000 3.057 335 D HA 0.116 4.768 4.640 0.019 0.000 0.246 335 D C 0.181 176.458 176.300 -0.039 0.000 1.238 335 D CA -0.057 53.902 54.000 -0.068 0.000 0.949 335 D CB 0.297 41.062 40.800 -0.059 0.000 1.086 335 D HN 0.112 nan 8.370 nan 0.000 0.487 336 L N 0.786 121.988 121.223 -0.034 0.000 2.331 336 L HA 0.468 4.820 4.340 0.019 0.000 0.268 336 L C -2.057 174.803 176.870 -0.016 0.000 1.015 336 L CA -2.159 52.670 54.840 -0.018 0.000 0.807 336 L CB 0.337 42.388 42.059 -0.013 0.000 1.293 336 L HN -0.117 nan 8.230 nan 0.000 0.451 337 P HA -0.031 nan 4.420 nan 0.000 0.265 337 P C -0.088 177.216 177.300 0.008 0.000 1.187 337 P CA -0.205 62.894 63.100 -0.002 0.000 0.766 337 P CB 0.397 32.096 31.700 -0.000 0.000 0.820 338 K N 1.996 122.406 120.400 0.016 0.000 2.366 338 K HA -0.217 4.115 4.320 0.019 0.000 0.202 338 K C 0.866 177.506 176.600 0.066 0.000 1.045 338 K CA 1.756 58.072 56.287 0.047 0.000 0.934 338 K CB -0.357 32.179 32.500 0.060 0.000 0.746 338 K HN 0.264 nan 8.250 nan 0.000 0.470 339 E N 0.735 120.955 120.200 0.033 0.000 2.299 339 E HA -0.008 4.353 4.350 0.019 0.000 0.193 339 E C 1.291 177.900 176.600 0.015 0.000 0.998 339 E CA 0.656 57.065 56.400 0.015 0.000 0.851 339 E CB 0.247 29.940 29.700 -0.011 0.000 0.795 339 E HN 0.233 nan 8.360 nan 0.000 0.492 340 K N -0.005 120.406 120.400 0.019 0.000 2.426 340 K HA 0.142 4.473 4.320 0.019 0.000 0.193 340 K C 1.605 178.227 176.600 0.037 0.000 1.028 340 K CA 0.323 56.621 56.287 0.018 0.000 1.047 340 K CB 0.352 32.855 32.500 0.006 0.000 0.821 340 K HN 0.221 nan 8.250 nan 0.000 0.513 341 L N 0.274 121.531 121.223 0.057 0.000 2.253 341 L HA 0.066 4.417 4.340 0.019 0.000 0.205 341 L C 2.423 179.376 176.870 0.139 0.000 1.078 341 L CA 0.567 55.452 54.840 0.076 0.000 0.805 341 L CB -0.170 41.926 42.059 0.062 0.000 0.963 341 L HN 0.054 nan 8.230 nan 0.000 0.459 342 K N 0.580 121.087 120.400 0.178 0.000 2.280 342 K HA -0.164 4.167 4.320 0.019 0.000 0.202 342 K C 1.697 178.391 176.600 0.157 0.000 1.047 342 K CA 1.153 57.593 56.287 0.255 0.000 0.942 342 K CB 0.203 32.787 32.500 0.140 0.000 0.739 342 K HN 0.348 nan 8.250 nan 0.000 0.457 343 E N 0.169 120.425 120.200 0.093 0.000 2.170 343 E HA -0.076 4.285 4.350 0.019 0.000 0.191 343 E C 1.914 178.605 176.600 0.151 0.000 0.981 343 E CA 0.547 56.999 56.400 0.087 0.000 0.830 343 E CB 0.149 29.868 29.700 0.032 0.000 0.775 343 E HN 0.303 nan 8.360 nan 0.000 0.470 344 L N 0.667 121.964 121.223 0.124 0.000 2.095 344 L HA -0.081 4.270 4.340 0.019 0.000 0.204 344 L C 2.421 179.374 176.870 0.138 0.000 1.080 344 L CA 0.704 55.609 54.840 0.108 0.000 0.759 344 L CB -0.295 41.806 42.059 0.071 0.000 0.914 344 L HN 0.134 nan 8.230 nan 0.000 0.439 345 I N -0.715 119.959 120.570 0.173 0.000 2.163 345 I HA -0.345 3.837 4.170 0.019 0.000 0.243 345 I C 2.522 178.770 176.117 0.217 0.000 1.085 345 I CA 1.514 62.925 61.300 0.184 0.000 1.347 345 I CB -0.326 37.821 38.000 0.245 0.000 1.044 345 I HN 0.118 nan 8.210 nan 0.000 0.408 346 F N 2.077 122.088 119.950 0.102 0.000 2.026 346 F HA -0.306 4.232 4.527 0.018 0.000 0.296 346 F C 2.787 178.629 175.800 0.069 0.000 1.133 346 F CA 2.345 60.392 58.000 0.078 0.000 1.188 346 F CB -0.582 38.443 39.000 0.042 0.000 0.968 346 F HN 0.162 nan 8.300 nan 0.000 0.476 347 E N 0.155 120.469 120.200 0.190 0.000 2.086 347 E HA -0.296 4.066 4.350 0.019 0.000 0.200 347 E C 1.928 178.534 176.600 0.011 0.000 1.012 347 E CA 1.821 58.264 56.400 0.071 0.000 0.812 347 E CB -0.635 29.126 29.700 0.102 0.000 0.743 347 E HN 0.476 nan 8.360 nan 0.000 0.453 348 E N 0.004 120.233 120.200 0.049 0.000 2.209 348 E HA -0.135 4.227 4.350 0.019 0.000 0.196 348 E C 1.918 178.567 176.600 0.083 0.000 0.993 348 E CA 1.831 58.264 56.400 0.055 0.000 0.819 348 E CB -0.106 29.638 29.700 0.073 0.000 0.745 348 E HN 0.590 nan 8.360 nan 0.000 0.477 349 T N -3.334 111.254 114.554 0.058 0.000 3.092 349 T HA 0.453 4.814 4.350 0.019 0.000 0.258 349 T C 1.686 176.431 174.700 0.074 0.000 1.031 349 T CA 0.391 62.585 62.100 0.157 0.000 0.925 349 T CB 0.633 69.543 68.868 0.069 0.000 1.036 349 T HN 0.060 nan 8.240 nan 0.000 0.544 350 A N 3.300 126.065 122.820 -0.091 0.000 1.969 350 A HA -0.075 4.256 4.320 0.019 0.000 0.218 350 A C 2.390 179.919 177.584 -0.091 0.000 1.169 350 A CA 1.180 53.127 52.037 -0.151 0.000 0.635 350 A CB -0.650 18.253 19.000 -0.162 0.000 0.810 350 A HN 0.713 nan 8.150 nan 0.000 0.445 351 R N -1.945 118.473 120.500 -0.137 0.000 2.397 351 R HA -0.016 4.335 4.340 0.019 0.000 0.213 351 R C 0.817 176.845 176.300 -0.454 0.000 1.102 351 R CA 1.479 57.401 56.100 -0.297 0.000 1.040 351 R CB -0.553 29.504 30.300 -0.405 0.000 0.844 351 R HN 0.459 nan 8.270 nan 0.000 0.478 352 F N 0.627 120.547 119.950 -0.051 0.000 2.602 352 F HA 0.178 4.716 4.527 0.018 0.000 0.284 352 F C 1.076 176.862 175.800 -0.025 0.000 1.111 352 F CA -0.312 57.671 58.000 -0.029 0.000 1.405 352 F CB -0.040 38.948 39.000 -0.019 0.000 1.121 352 F HN -0.139 nan 8.300 nan 0.000 0.603 353 Q N 1.648 121.519 119.800 0.119 0.000 2.616 353 Q HA -0.047 4.304 4.340 0.019 0.000 0.269 353 Q C -1.961 174.062 176.000 0.038 0.000 1.148 353 Q CA -0.812 55.027 55.803 0.060 0.000 1.003 353 Q CB -0.863 27.879 28.738 0.007 0.000 1.322 353 Q HN 0.031 nan 8.270 nan 0.000 0.518 354 P HA -0.015 nan 4.420 nan 0.000 0.233 354 P C -0.016 177.286 177.300 0.004 0.000 1.576 354 P CA 0.765 63.876 63.100 0.019 0.000 0.962 354 P CB -0.449 31.263 31.700 0.019 0.000 1.859 355 G N -1.471 107.325 108.800 -0.007 0.000 3.302 355 G HA2 0.497 4.468 3.960 0.019 0.000 0.137 355 G HA3 0.497 4.468 3.960 0.019 0.000 0.137 355 G C -0.378 174.502 174.900 -0.033 0.000 1.353 355 G CA 0.559 45.648 45.100 -0.017 0.000 0.965 355 G HN 0.269 nan 8.290 nan 0.000 0.564 356 Y N 0.000 120.269 120.300 -0.052 0.000 2.660 356 Y HA 0.000 4.561 4.550 0.019 0.000 0.201 356 Y CA 0.000 58.054 58.100 -0.077 0.000 1.940 356 Y CB 0.000 38.424 38.460 -0.059 0.000 1.050 356 Y HN 0.000 nan 8.280 nan 0.000 0.758