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_B 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 LARVADPDXX XXXXXXEYVA TRWYRAPEIM LNSKGYTKSI DATA SEQUENCE DIWSVGCILA EMLSNRPIFP GKHYLDQLNH ILGILGSPSQ EDLNCIINLK DATA SEQUENCE ARNYLLSLPH KNKVPWNRLF PNADSKALDL LDKMLTFNPH KRIEVEQALA DATA SEQUENCE HPYLEQYYDP SDEPIAEAPF KXXXXLDDLP KEKLKELIFE ETARFQPGYR 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 4.033 3.960 0.122 0.000 0.244 8 G C 0.000 174.924 174.900 0.039 0.000 0.946 8 G CA 0.000 45.118 45.100 0.030 0.000 0.502 9 P HA 0.243 nan 4.420 nan 0.000 0.263 9 P C -0.436 176.911 177.300 0.078 0.000 1.195 9 P CA 0.321 63.457 63.100 0.060 0.000 0.762 9 P CB 0.664 32.402 31.700 0.063 0.000 0.799 10 E N 2.644 122.900 120.200 0.092 0.000 2.415 10 E HA 0.092 4.515 4.350 0.122 0.000 0.263 10 E C 0.326 177.007 176.600 0.135 0.000 0.995 10 E CA 0.036 56.497 56.400 0.103 0.000 0.915 10 E CB 0.319 30.084 29.700 0.110 0.000 0.951 10 E HN 0.393 nan 8.360 nan 0.000 0.449 11 M N 2.127 121.785 119.600 0.098 0.000 2.409 11 M HA 0.406 4.959 4.480 0.122 0.000 0.329 11 M C -0.562 175.778 176.300 0.067 0.000 1.180 11 M CA -0.850 54.510 55.300 0.099 0.000 1.053 11 M CB 1.700 34.338 32.600 0.062 0.000 1.586 11 M HN 0.215 nan 8.290 nan 0.000 0.461 12 V N 3.479 123.430 119.914 0.062 0.000 2.532 12 V HA 0.386 4.579 4.120 0.122 0.000 0.294 12 V C -0.011 176.052 176.094 -0.051 0.000 1.036 12 V CA -0.848 61.446 62.300 -0.010 0.000 0.876 12 V CB 1.704 33.486 31.823 -0.069 0.000 1.012 12 V HN 0.859 nan 8.190 nan 0.000 0.432 13 R N 3.160 123.595 120.500 -0.109 0.000 3.422 13 R HA -0.204 4.209 4.340 0.122 0.000 0.267 13 R C 1.229 177.478 176.300 -0.086 0.000 1.074 13 R CA 1.030 57.029 56.100 -0.169 0.000 0.718 13 R CB -1.887 28.181 30.300 -0.385 0.000 1.157 13 R HN 2.025 nan 8.270 nan 0.000 0.440 14 G N -0.952 107.828 108.800 -0.034 0.000 2.168 14 G HA2 -0.337 3.696 3.960 0.122 0.000 0.263 14 G HA3 -0.337 3.696 3.960 0.122 0.000 0.263 14 G C 0.030 174.945 174.900 0.025 0.000 0.977 14 G CA 0.768 45.865 45.100 -0.004 0.000 0.659 14 G HN 0.382 nan 8.290 nan 0.000 0.533 15 Q N -0.334 119.494 119.800 0.048 0.000 2.309 15 Q HA 0.590 5.003 4.340 0.122 0.000 0.264 15 Q C 0.408 176.512 176.000 0.173 0.000 1.008 15 Q CA -0.745 55.121 55.803 0.105 0.000 0.853 15 Q CB 2.291 31.108 28.738 0.131 0.000 1.314 15 Q HN 0.149 nan 8.270 nan 0.000 0.448 16 V N 2.513 122.531 119.914 0.174 0.000 2.740 16 V HA 0.080 4.273 4.120 0.122 0.000 0.303 16 V C -0.282 176.020 176.094 0.347 0.000 1.054 16 V CA 0.667 63.090 62.300 0.206 0.000 1.106 16 V CB 0.009 31.920 31.823 0.147 0.000 0.957 16 V HN 0.677 nan 8.190 nan 0.000 0.486 17 F N 3.331 123.382 119.950 0.169 0.000 2.824 17 F HA 0.266 4.864 4.527 0.118 0.000 0.368 17 F C 0.019 175.854 175.800 0.060 0.000 1.398 17 F CA -0.658 57.478 58.000 0.227 0.000 1.142 17 F CB 0.645 39.748 39.000 0.173 0.000 1.997 17 F HN 0.506 nan 8.300 nan 0.000 0.598 18 D N 2.693 123.111 120.400 0.029 0.000 2.402 18 D HA 0.158 4.871 4.640 0.122 0.000 0.235 18 D C 0.795 176.840 176.300 -0.425 0.000 1.226 18 D CA 0.319 54.269 54.000 -0.082 0.000 0.918 18 D CB 1.215 42.020 40.800 0.008 0.000 1.043 18 D HN 0.340 nan 8.370 nan 0.000 0.506 19 V N 1.252 120.977 119.914 -0.316 0.000 3.214 19 V HA 0.473 4.666 4.120 0.122 0.000 0.330 19 V C 0.804 176.872 176.094 -0.044 0.000 1.403 19 V CA 0.297 62.382 62.300 -0.358 0.000 1.143 19 V CB -0.256 31.443 31.823 -0.206 0.000 1.098 19 V HN 0.640 nan 8.190 nan 0.000 0.463 20 G N 2.007 110.780 108.800 -0.044 0.000 2.787 20 G HA2 -0.138 3.895 3.960 0.122 0.000 0.685 20 G HA3 -0.138 3.895 3.960 0.122 0.000 0.685 20 G C -1.311 173.586 174.900 -0.006 0.000 1.437 20 G CA -0.130 44.960 45.100 -0.017 0.000 0.872 20 G HN 0.401 nan 8.290 nan 0.000 0.566 21 P HA 0.007 nan 4.420 nan 0.000 0.252 21 P C 1.157 178.394 177.300 -0.106 0.000 1.265 21 P CA 0.498 63.577 63.100 -0.036 0.000 0.775 21 P CB 0.114 31.797 31.700 -0.027 0.000 1.128 22 R N -0.561 119.804 120.500 -0.226 0.000 2.254 22 R HA 0.048 4.461 4.340 0.122 0.000 0.195 22 R C -0.208 175.664 176.300 -0.715 0.000 0.957 22 R CA 0.441 56.234 56.100 -0.510 0.000 1.024 22 R CB 0.174 30.029 30.300 -0.741 0.000 0.952 22 R HN 0.097 nan 8.270 nan 0.000 0.484 23 Y N -0.217 120.073 120.300 -0.016 0.000 2.373 23 Y HA 0.318 4.929 4.550 0.101 0.000 0.336 23 Y C 0.163 176.099 175.900 0.061 0.000 0.979 23 Y CA -0.903 57.201 58.100 0.006 0.000 1.080 23 Y CB 2.116 40.580 38.460 0.005 0.000 1.190 23 Y HN -0.057 nan 8.280 nan 0.000 0.446 24 T N -2.058 112.647 114.554 0.252 0.000 2.693 24 T HA 0.484 4.907 4.350 0.122 0.000 0.278 24 T C -0.690 174.132 174.700 0.203 0.000 0.994 24 T CA -1.342 60.878 62.100 0.201 0.000 1.033 24 T CB 1.024 69.995 68.868 0.172 0.000 1.342 24 T HN 0.493 nan 8.240 nan 0.000 0.538 25 N N 0.395 119.172 118.700 0.129 0.000 2.642 25 N HA -0.106 4.707 4.740 0.122 0.000 0.269 25 N C -0.982 174.575 175.510 0.078 0.000 1.073 25 N CA 0.331 53.434 53.050 0.089 0.000 0.748 25 N CB -1.652 36.885 38.487 0.085 0.000 0.894 25 N HN 0.648 nan 8.380 nan 0.000 0.548 26 L N -0.378 120.869 121.223 0.041 0.000 2.326 26 L HA 0.496 4.909 4.340 0.122 0.000 0.278 26 L C 0.754 177.601 176.870 -0.038 0.000 1.092 26 L CA -0.256 54.569 54.840 -0.025 0.000 0.810 26 L CB 1.491 43.497 42.059 -0.089 0.000 1.153 26 L HN 0.281 nan 8.230 nan 0.000 0.439 27 S N 2.295 117.963 115.700 -0.053 0.000 2.779 27 S HA 0.291 4.834 4.470 0.122 0.000 0.293 27 S C -0.788 173.801 174.600 -0.018 0.000 1.150 27 S CA -0.571 57.620 58.200 -0.016 0.000 1.057 27 S CB 0.402 63.603 63.200 0.001 0.000 1.021 27 S HN 0.384 nan 8.310 nan 0.000 0.485 28 Y N 5.842 126.074 120.300 -0.114 0.000 2.712 28 Y HA 0.185 4.808 4.550 0.123 0.000 0.333 28 Y C 1.155 177.020 175.900 -0.057 0.000 1.225 28 Y CA 1.116 59.153 58.100 -0.104 0.000 1.499 28 Y CB 0.458 38.872 38.460 -0.077 0.000 1.288 28 Y HN 0.742 nan 8.280 nan 0.000 0.575 29 I N 1.789 121.968 120.570 -0.652 0.000 4.433 29 I HA 0.669 4.912 4.170 0.122 0.000 0.322 29 I C 0.728 176.480 176.117 -0.609 0.000 1.284 29 I CA 0.636 61.670 61.300 -0.444 0.000 1.269 29 I CB 0.819 38.674 38.000 -0.242 0.000 1.219 29 I HN 0.747 nan 8.210 nan 0.000 0.436 30 G N 1.124 109.273 108.800 -1.084 0.000 2.398 30 G HA2 0.159 4.192 3.960 0.122 0.000 0.251 30 G HA3 0.159 4.192 3.960 0.122 0.000 0.251 30 G C -1.704 173.000 174.900 -0.328 0.000 1.277 30 G CA -0.560 44.166 45.100 -0.624 0.000 0.927 30 G HN 0.080 nan 8.290 nan 0.000 0.477 31 E N -0.519 119.632 120.200 -0.082 0.000 2.254 31 E HA 0.706 5.129 4.350 0.122 0.000 0.258 31 E C 0.679 177.260 176.600 -0.031 0.000 1.033 31 E CA 0.057 56.457 56.400 -0.000 0.000 0.893 31 E CB 1.584 31.310 29.700 0.044 0.000 1.204 31 E HN 1.039 nan 8.360 nan 0.000 0.425 32 G N -1.189 107.601 108.800 -0.016 0.000 2.920 32 G HA2 0.431 4.464 3.960 0.122 0.000 0.215 32 G HA3 0.431 4.464 3.960 0.122 0.000 0.215 32 G C 0.214 175.085 174.900 -0.049 0.000 1.523 32 G CA 0.941 46.019 45.100 -0.038 0.000 0.667 32 G HN 0.671 nan 8.290 nan 0.000 1.029 33 A N -1.734 121.065 122.820 -0.035 0.000 2.163 33 A HA 0.469 4.862 4.320 0.122 0.000 0.140 33 A C 1.650 179.234 177.584 -0.000 0.000 1.539 33 A CA 0.851 52.851 52.037 -0.061 0.000 2.785 33 A CB -1.287 17.643 19.000 -0.117 0.000 2.970 33 A HN 1.314 nan 8.150 nan 0.000 1.262 34 Y N 0.609 120.913 120.300 0.006 0.000 2.716 34 Y HA 0.386 5.009 4.550 0.122 0.000 0.302 34 Y C 1.291 177.202 175.900 0.019 0.000 1.160 34 Y CA 1.667 59.829 58.100 0.105 0.000 1.362 34 Y CB -0.759 37.745 38.460 0.075 0.000 0.988 34 Y HN 1.911 nan 8.280 nan 0.000 0.546 35 G N -1.582 107.227 108.800 0.016 0.000 2.495 35 G HA2 0.479 4.512 3.960 0.122 0.000 0.294 35 G HA3 0.479 4.512 3.960 0.122 0.000 0.294 35 G C -0.424 174.521 174.900 0.075 0.000 1.397 35 G CA -0.612 44.509 45.100 0.034 0.000 0.790 35 G HN 0.783 nan 8.290 nan 0.000 0.486 36 M N -0.483 119.207 119.600 0.150 0.000 2.267 36 M HA 0.823 5.376 4.480 0.122 0.000 0.303 36 M C -0.690 175.725 176.300 0.192 0.000 1.164 36 M CA -0.753 54.663 55.300 0.194 0.000 1.060 36 M CB 1.510 34.328 32.600 0.363 0.000 1.455 36 M HN 0.207 nan 8.290 nan 0.000 0.483 37 V N 0.598 120.547 119.914 0.059 0.000 2.555 37 V HA 0.514 4.707 4.120 0.122 0.000 0.302 37 V C -0.576 175.458 176.094 -0.101 0.000 1.038 37 V CA -0.542 61.775 62.300 0.029 0.000 0.887 37 V CB 1.651 33.445 31.823 -0.048 0.000 0.991 37 V HN 1.077 nan 8.190 nan 0.000 0.434 38 C N 2.251 121.519 119.300 -0.052 0.000 2.848 38 C HA 0.786 5.319 4.460 0.122 0.000 0.317 38 C C 0.519 175.446 174.990 -0.106 0.000 1.260 38 C CA -0.469 58.415 59.018 -0.223 0.000 1.656 38 C CB 2.218 29.528 27.740 -0.717 0.000 2.174 38 C HN 0.896 nan 8.230 nan 0.000 0.479 39 S N 0.486 116.124 115.700 -0.104 0.000 2.651 39 S HA 0.905 5.448 4.470 0.122 0.000 0.291 39 S C -0.671 173.923 174.600 -0.011 0.000 1.141 39 S CA 0.037 58.215 58.200 -0.037 0.000 1.027 39 S CB 1.249 64.436 63.200 -0.022 0.000 1.043 39 S HN 1.421 nan 8.310 nan 0.000 0.530 40 A N 1.867 124.712 122.820 0.041 0.000 2.605 40 A HA 0.538 4.931 4.320 0.122 0.000 0.294 40 A C -1.997 175.699 177.584 0.187 0.000 1.062 40 A CA -0.629 51.473 52.037 0.110 0.000 0.682 40 A CB 0.584 19.648 19.000 0.105 0.000 1.278 40 A HN 0.952 nan 8.150 nan 0.000 0.410 41 Y N 1.728 122.097 120.300 0.115 0.000 2.336 41 Y HA 0.484 5.115 4.550 0.136 0.000 0.335 41 Y C -0.058 175.954 175.900 0.186 0.000 1.046 41 Y CA -0.332 57.837 58.100 0.115 0.000 1.198 41 Y CB 0.885 39.387 38.460 0.070 0.000 1.182 41 Y HN 0.696 nan 8.280 nan 0.000 0.502 42 D N 4.467 124.589 120.400 -0.464 0.000 2.249 42 D HA 0.108 4.821 4.640 0.122 0.000 0.246 42 D C -0.237 175.578 176.300 -0.809 0.000 1.114 42 D CA -0.078 53.714 54.000 -0.347 0.000 0.854 42 D CB 0.657 41.404 40.800 -0.088 0.000 1.132 42 D HN 0.668 nan 8.370 nan 0.000 0.461 43 N N 3.634 122.037 118.700 -0.495 0.000 2.313 43 N HA 0.012 4.825 4.740 0.122 0.000 0.207 43 N C 0.654 176.048 175.510 -0.194 0.000 1.141 43 N CA -0.008 52.873 53.050 -0.280 0.000 0.830 43 N CB 0.993 39.432 38.487 -0.081 0.000 1.008 43 N HN 0.406 nan 8.380 nan 0.000 0.481 44 L N -0.447 120.640 121.223 -0.227 0.000 2.730 44 L HA 0.298 4.711 4.340 0.122 0.000 0.236 44 L C 0.763 177.577 176.870 -0.093 0.000 1.061 44 L CA 0.957 55.716 54.840 -0.134 0.000 0.898 44 L CB 0.334 42.309 42.059 -0.140 0.000 1.270 44 L HN -0.041 nan 8.230 nan 0.000 0.500 45 N N -0.389 118.241 118.700 -0.117 0.000 2.184 45 N HA 0.096 4.909 4.740 0.122 0.000 0.206 45 N C -0.483 174.983 175.510 -0.074 0.000 1.151 45 N CA -0.122 52.889 53.050 -0.064 0.000 0.878 45 N CB 0.450 38.918 38.487 -0.031 0.000 1.014 45 N HN 0.042 nan 8.380 nan 0.000 0.512 46 K N 0.860 121.162 120.400 -0.164 0.000 3.156 46 K HA -0.159 4.234 4.320 0.122 0.000 0.266 46 K C -0.602 176.004 176.600 0.010 0.000 0.966 46 K CA 0.416 56.649 56.287 -0.091 0.000 0.719 46 K CB -1.850 30.708 32.500 0.097 0.000 1.333 46 K HN 0.219 nan 8.250 nan 0.000 0.468 47 V N -3.937 115.903 119.914 -0.123 0.000 3.167 47 V HA 0.571 4.764 4.120 0.122 0.000 0.310 47 V C -0.372 175.737 176.094 0.025 0.000 1.207 47 V CA -1.367 60.949 62.300 0.027 0.000 1.059 47 V CB 2.171 34.007 31.823 0.020 0.000 1.079 47 V HN 0.200 nan 8.190 nan 0.000 0.446 48 R N 1.355 121.917 120.500 0.104 0.000 2.423 48 R HA 0.584 4.997 4.340 0.122 0.000 0.293 48 R C -0.247 176.089 176.300 0.060 0.000 1.196 48 R CA -0.312 55.859 56.100 0.118 0.000 1.262 48 R CB 1.329 31.718 30.300 0.148 0.000 1.116 48 R HN 0.875 nan 8.270 nan 0.000 0.566 49 V N -0.346 119.591 119.914 0.038 0.000 3.319 49 V HA 0.608 4.801 4.120 0.122 0.000 0.303 49 V C 0.524 176.602 176.094 -0.026 0.000 1.094 49 V CA -0.858 61.441 62.300 -0.002 0.000 1.106 49 V CB 1.131 32.934 31.823 -0.033 0.000 1.099 49 V HN 0.578 nan 8.190 nan 0.000 0.476 50 A N 3.524 126.322 122.820 -0.037 0.000 2.312 50 A HA 0.852 5.246 4.320 0.122 0.000 0.326 50 A C -0.411 177.147 177.584 -0.044 0.000 1.172 50 A CA -0.767 51.253 52.037 -0.029 0.000 0.821 50 A CB 0.371 19.360 19.000 -0.019 0.000 1.166 50 A HN 0.876 nan 8.150 nan 0.000 0.493 51 I N 2.228 122.808 120.570 0.018 0.000 2.499 51 I HA 0.326 4.569 4.170 0.122 0.000 0.288 51 I C -0.312 175.937 176.117 0.220 0.000 1.048 51 I CA -0.647 60.697 61.300 0.074 0.000 1.062 51 I CB 2.238 40.307 38.000 0.114 0.000 1.238 51 I HN 0.793 nan 8.210 nan 0.000 0.426 52 K N 5.517 125.991 120.400 0.123 0.000 2.274 52 K HA 0.516 4.910 4.320 0.122 0.000 0.262 52 K C -0.888 175.719 176.600 0.011 0.000 0.961 52 K CA -0.949 55.403 56.287 0.109 0.000 0.833 52 K CB 2.550 35.064 32.500 0.024 0.000 1.102 52 K HN 0.436 nan 8.250 nan 0.000 0.436 53 K N 4.998 125.385 120.400 -0.021 0.000 2.276 53 K HA 0.262 4.655 4.320 0.122 0.000 0.285 53 K C -1.034 175.421 176.600 -0.241 0.000 1.062 53 K CA -0.502 55.570 56.287 -0.358 0.000 0.918 53 K CB 0.566 32.831 32.500 -0.392 0.000 1.055 53 K HN 0.686 nan 8.250 nan 0.000 0.477 54 I N 2.954 123.341 120.570 -0.304 0.000 2.406 54 I HA 0.161 4.404 4.170 0.122 0.000 0.290 54 I C -0.499 175.474 176.117 -0.241 0.000 0.999 54 I CA -0.689 60.482 61.300 -0.214 0.000 1.124 54 I CB 2.198 40.081 38.000 -0.194 0.000 1.289 54 I HN 0.524 nan 8.210 nan 0.000 0.441 55 S N 7.052 122.639 115.700 -0.189 0.000 2.060 55 S HA 0.296 4.839 4.470 0.122 0.000 0.156 55 S C -2.018 172.458 174.600 -0.207 0.000 1.690 55 S CA -0.721 57.396 58.200 -0.139 0.000 1.238 55 S CB 0.574 63.750 63.200 -0.040 0.000 1.150 55 S HN 0.573 nan 8.310 nan 0.000 0.437 56 P HA 0.286 nan 4.420 nan 0.000 0.282 56 P C 0.578 177.858 177.300 -0.034 0.000 1.373 56 P CA -0.214 62.681 63.100 -0.341 0.000 1.001 56 P CB -0.059 31.494 31.700 -0.246 0.000 1.489 57 F N 2.402 122.444 119.950 0.154 0.000 2.373 57 F HA -0.102 4.496 4.527 0.119 0.000 0.300 57 F C 1.781 177.612 175.800 0.052 0.000 1.080 57 F CA 1.072 59.129 58.000 0.095 0.000 1.417 57 F CB -0.715 38.308 39.000 0.037 0.000 1.070 57 F HN 0.121 nan 8.300 nan 0.000 0.546 58 E N -0.191 120.082 120.200 0.122 0.000 2.609 58 E HA 0.153 4.576 4.350 0.122 0.000 0.208 58 E C -0.952 175.330 176.600 -0.531 0.000 1.013 58 E CA -0.196 56.072 56.400 -0.219 0.000 1.093 58 E CB -0.494 29.017 29.700 -0.315 0.000 1.129 58 E HN 0.355 nan 8.360 nan 0.000 0.450 59 H N -0.099 118.915 119.070 -0.093 0.000 2.877 59 H HA 0.198 4.827 4.556 0.122 0.000 0.347 59 H C 0.321 175.663 175.328 0.023 0.000 1.042 59 H CA -0.782 55.213 56.048 -0.088 0.000 1.276 59 H CB 1.495 31.083 29.762 -0.290 0.000 1.681 59 H HN -0.147 nan 8.280 nan 0.000 0.521 60 Q N 1.410 121.298 119.800 0.146 0.000 2.123 60 Q HA -0.061 4.352 4.340 0.122 0.000 0.199 60 Q C 1.019 177.098 176.000 0.131 0.000 0.966 60 Q CA 1.653 57.524 55.803 0.113 0.000 0.845 60 Q CB 0.276 29.056 28.738 0.070 0.000 0.907 60 Q HN 0.743 nan 8.270 nan 0.000 0.439 61 T N 0.208 114.869 114.554 0.179 0.000 2.701 61 T HA -0.135 4.288 4.350 0.122 0.000 0.263 61 T C 1.577 176.355 174.700 0.131 0.000 1.040 61 T CA 1.245 63.430 62.100 0.143 0.000 1.147 61 T CB -0.433 68.525 68.868 0.150 0.000 0.865 61 T HN 0.256 nan 8.240 nan 0.000 0.426 62 Y N 0.947 121.226 120.300 -0.035 0.000 2.128 62 Y HA -0.184 4.439 4.550 0.121 0.000 0.284 62 Y C 3.017 178.846 175.900 -0.117 0.000 1.154 62 Y CA 0.115 58.136 58.100 -0.130 0.000 1.149 62 Y CB -1.304 36.967 38.460 -0.315 0.000 0.976 62 Y HN 0.253 nan 8.280 nan 0.000 0.505 63 C N -0.208 119.160 119.300 0.113 0.000 2.401 63 C HA -0.268 4.265 4.460 0.122 0.000 0.276 63 C C 2.754 177.757 174.990 0.022 0.000 1.233 63 C CA 1.425 60.463 59.018 0.033 0.000 1.753 63 C CB -1.070 26.717 27.740 0.077 0.000 2.029 63 C HN 0.607 nan 8.230 nan 0.000 0.478 64 Q N -0.412 119.409 119.800 0.034 0.000 2.016 64 Q HA -0.187 4.226 4.340 0.122 0.000 0.200 64 Q C 2.446 178.436 176.000 -0.016 0.000 0.978 64 Q CA 1.295 57.107 55.803 0.016 0.000 0.833 64 Q CB -0.324 28.426 28.738 0.020 0.000 0.895 64 Q HN 0.604 nan 8.270 nan 0.000 0.427 65 R N 0.016 120.493 120.500 -0.039 0.000 2.139 65 R HA -0.147 4.266 4.340 0.122 0.000 0.243 65 R C 1.992 178.247 176.300 -0.074 0.000 1.145 65 R CA 1.688 57.741 56.100 -0.078 0.000 0.976 65 R CB -0.054 30.167 30.300 -0.132 0.000 0.866 65 R HN 0.193 nan 8.270 nan 0.000 0.449 66 T N 1.062 115.576 114.554 -0.066 0.000 2.698 66 T HA -0.091 4.332 4.350 0.122 0.000 0.260 66 T C 1.711 176.389 174.700 -0.035 0.000 1.044 66 T CA 1.104 63.163 62.100 -0.068 0.000 1.149 66 T CB -0.224 68.582 68.868 -0.103 0.000 0.864 66 T HN 0.217 nan 8.240 nan 0.000 0.419 67 L N 0.900 122.116 121.223 -0.012 0.000 2.021 67 L HA -0.239 4.174 4.340 0.122 0.000 0.215 67 L C 2.839 179.708 176.870 -0.000 0.000 1.074 67 L CA 1.674 56.524 54.840 0.017 0.000 0.760 67 L CB -0.231 41.852 42.059 0.039 0.000 0.889 67 L HN 0.234 nan 8.230 nan 0.000 0.433 68 R N -0.335 120.149 120.500 -0.026 0.000 2.088 68 R HA -0.272 4.141 4.340 0.122 0.000 0.232 68 R C 2.140 178.389 176.300 -0.085 0.000 1.136 68 R CA 1.915 57.974 56.100 -0.068 0.000 0.926 68 R CB -0.666 29.585 30.300 -0.082 0.000 0.837 68 R HN 0.368 nan 8.270 nan 0.000 0.429 69 E N 1.131 121.301 120.200 -0.050 0.000 2.114 69 E HA -0.211 4.212 4.350 0.122 0.000 0.199 69 E C 1.788 178.364 176.600 -0.039 0.000 1.008 69 E CA 1.606 57.994 56.400 -0.020 0.000 0.810 69 E CB -0.249 29.443 29.700 -0.013 0.000 0.739 69 E HN 0.380 nan 8.360 nan 0.000 0.456 70 I N -0.514 120.041 120.570 -0.025 0.000 2.277 70 I HA -0.156 4.087 4.170 0.122 0.000 0.243 70 I C 2.354 178.473 176.117 0.003 0.000 1.094 70 I CA 1.033 62.335 61.300 0.002 0.000 1.393 70 I CB -0.234 37.785 38.000 0.032 0.000 1.078 70 I HN 0.072 nan 8.210 nan 0.000 0.417 71 K N 1.784 122.184 120.400 -0.001 0.000 2.001 71 K HA -0.099 4.294 4.320 0.122 0.000 0.208 71 K C 1.900 178.478 176.600 -0.037 0.000 1.048 71 K CA 1.663 57.972 56.287 0.037 0.000 0.932 71 K CB -0.405 32.162 32.500 0.111 0.000 0.715 71 K HN 0.178 nan 8.250 nan 0.000 0.437 72 I N 0.529 120.949 120.570 -0.250 0.000 2.099 72 I HA -0.320 3.923 4.170 0.122 0.000 0.239 72 I C 2.191 177.910 176.117 -0.664 0.000 1.066 72 I CA 1.417 62.315 61.300 -0.669 0.000 1.324 72 I CB -0.322 37.157 38.000 -0.868 0.000 1.037 72 I HN 0.147 nan 8.210 nan 0.000 0.401 73 L N -0.281 120.699 121.223 -0.405 0.000 2.042 73 L HA -0.247 4.166 4.340 0.122 0.000 0.210 73 L C 2.559 179.408 176.870 -0.035 0.000 1.076 73 L CA 0.911 55.628 54.840 -0.206 0.000 0.749 73 L CB -0.547 41.455 42.059 -0.096 0.000 0.893 73 L HN 0.266 nan 8.230 nan 0.000 0.432 74 L N -0.046 121.173 121.223 -0.006 0.000 2.079 74 L HA -0.199 4.215 4.340 0.122 0.000 0.210 74 L C 2.670 179.592 176.870 0.087 0.000 1.081 74 L CA 1.723 56.612 54.840 0.081 0.000 0.752 74 L CB -0.686 41.435 42.059 0.103 0.000 0.896 74 L HN 0.188 nan 8.230 nan 0.000 0.433 75 R N -2.018 118.520 120.500 0.063 0.000 2.210 75 R HA -0.005 4.408 4.340 0.122 0.000 0.203 75 R C 0.106 176.612 176.300 0.342 0.000 1.010 75 R CA -0.057 56.129 56.100 0.144 0.000 1.008 75 R CB 0.153 30.532 30.300 0.131 0.000 0.923 75 R HN 0.012 nan 8.270 nan 0.000 0.469 76 F N 2.473 122.493 119.950 0.117 0.000 2.384 76 F HA 0.315 4.910 4.527 0.113 0.000 0.338 76 F C 0.352 176.195 175.800 0.072 0.000 1.103 76 F CA -1.006 57.095 58.000 0.168 0.000 1.157 76 F CB 1.264 40.322 39.000 0.096 0.000 1.167 76 F HN 0.032 nan 8.300 nan 0.000 0.529 77 R N 2.926 123.535 120.500 0.182 0.000 2.713 77 R HA 0.379 4.792 4.340 0.122 0.000 0.282 77 R C -2.102 174.072 176.300 -0.209 0.000 1.472 77 R CA -0.574 55.534 56.100 0.012 0.000 1.060 77 R CB 0.712 31.043 30.300 0.051 0.000 1.237 77 R HN 0.843 nan 8.270 nan 0.000 0.484 78 H N 0.698 119.556 119.070 -0.352 0.000 2.974 78 H HA 0.278 4.906 4.556 0.120 0.000 0.366 78 H C 0.236 175.434 175.328 -0.218 0.000 1.155 78 H CA -0.468 55.312 56.048 -0.446 0.000 1.186 78 H CB 2.221 31.505 29.762 -0.798 0.000 1.799 78 H HN 0.562 nan 8.280 nan 0.000 0.541 79 E N 1.838 121.814 120.200 -0.375 0.000 2.130 79 E HA -0.204 4.219 4.350 0.122 0.000 0.196 79 E C 0.349 176.950 176.600 0.002 0.000 0.998 79 E CA 1.562 57.868 56.400 -0.158 0.000 0.806 79 E CB 0.014 29.597 29.700 -0.196 0.000 0.738 79 E HN 0.591 nan 8.360 nan 0.000 0.459 80 N N 0.092 118.906 118.700 0.190 0.000 2.270 80 N HA 0.151 4.964 4.740 0.122 0.000 0.198 80 N C -0.338 175.229 175.510 0.096 0.000 1.117 80 N CA 0.043 53.173 53.050 0.133 0.000 0.845 80 N CB 0.609 39.157 38.487 0.102 0.000 0.980 80 N HN 0.027 nan 8.380 nan 0.000 0.486 81 I N 1.413 122.047 120.570 0.106 0.000 2.420 81 I HA 0.218 4.461 4.170 0.122 0.000 0.282 81 I C -0.277 175.913 176.117 0.121 0.000 1.019 81 I CA -1.176 60.202 61.300 0.131 0.000 1.130 81 I CB 1.052 39.112 38.000 0.100 0.000 1.262 81 I HN -0.021 nan 8.210 nan 0.000 0.454 82 I N 5.179 125.834 120.570 0.142 0.000 3.087 82 I HA -0.014 4.229 4.170 0.122 0.000 0.318 82 I C 0.780 176.954 176.117 0.095 0.000 1.209 82 I CA 0.904 62.269 61.300 0.108 0.000 1.460 82 I CB 0.316 38.388 38.000 0.120 0.000 1.306 82 I HN 0.649 nan 8.210 nan 0.000 0.560 83 G N 7.276 116.116 108.800 0.067 0.000 2.453 83 G HA2 0.591 4.624 3.960 0.122 0.000 0.323 83 G HA3 0.591 4.624 3.960 0.122 0.000 0.323 83 G C -0.791 174.138 174.900 0.048 0.000 1.198 83 G CA -0.812 44.326 45.100 0.063 0.000 0.959 83 G HN 0.645 nan 8.290 nan 0.000 0.482 84 I N 2.335 122.935 120.570 0.050 0.000 2.308 84 I HA 0.052 4.295 4.170 0.122 0.000 0.293 84 I C 0.527 176.656 176.117 0.020 0.000 1.078 84 I CA -0.714 60.591 61.300 0.008 0.000 1.292 84 I CB 1.220 39.220 38.000 0.000 0.000 1.423 84 I HN 0.456 nan 8.210 nan 0.000 0.493 85 N N 4.295 122.983 118.700 -0.020 0.000 2.331 85 N HA -0.053 4.760 4.740 0.122 0.000 0.180 85 N C 0.080 175.559 175.510 -0.052 0.000 1.019 85 N CA 0.777 53.841 53.050 0.023 0.000 0.881 85 N CB -0.006 38.496 38.487 0.025 0.000 0.972 85 N HN 0.679 nan 8.380 nan 0.000 0.435 86 D N -1.423 118.749 120.400 -0.381 0.000 2.742 86 D HA 0.390 5.103 4.640 0.122 0.000 0.262 86 D C -1.753 174.015 176.300 -0.887 0.000 1.240 86 D CA -0.563 52.893 54.000 -0.907 0.000 0.752 86 D CB 1.063 41.730 40.800 -0.221 0.000 1.290 86 D HN -0.165 nan 8.370 nan 0.000 0.420 87 I N 1.696 121.643 120.570 -1.038 0.000 2.582 87 I HA 0.495 4.738 4.170 0.122 0.000 0.292 87 I C -0.622 175.431 176.117 -0.108 0.000 1.066 87 I CA -0.908 60.147 61.300 -0.409 0.000 1.053 87 I CB 2.043 39.882 38.000 -0.270 0.000 1.241 87 I HN 0.348 nan 8.210 nan 0.000 0.421 88 I N 5.821 126.400 120.570 0.015 0.000 2.418 88 I HA 0.477 4.720 4.170 0.122 0.000 0.287 88 I C -0.778 175.448 176.117 0.182 0.000 1.008 88 I CA -0.612 60.739 61.300 0.085 0.000 1.104 88 I CB 1.682 39.696 38.000 0.024 0.000 1.264 88 I HN 0.620 nan 8.210 nan 0.000 0.438 89 R N 5.094 125.677 120.500 0.138 0.000 2.710 89 R HA 0.787 5.200 4.340 0.122 0.000 0.270 89 R C -1.009 175.370 176.300 0.132 0.000 1.021 89 R CA -0.816 55.388 56.100 0.174 0.000 0.889 89 R CB 0.664 31.084 30.300 0.201 0.000 1.243 89 R HN 0.517 nan 8.270 nan 0.000 0.464 90 A N 1.958 124.865 122.820 0.145 0.000 2.561 90 A HA 0.243 4.636 4.320 0.122 0.000 0.234 90 A C -1.470 176.211 177.584 0.163 0.000 1.055 90 A CA -0.711 51.396 52.037 0.117 0.000 0.756 90 A CB -0.457 18.591 19.000 0.081 0.000 0.986 90 A HN 0.740 nan 8.150 nan 0.000 0.505 91 P HA -0.071 nan 4.420 nan 0.000 0.220 91 P C 0.293 177.748 177.300 0.259 0.000 1.144 91 P CA 1.979 65.136 63.100 0.095 0.000 0.800 91 P CB -0.024 31.698 31.700 0.036 0.000 0.772 92 T N -3.944 110.749 114.554 0.231 0.000 2.916 92 T HA 0.342 4.765 4.350 0.122 0.000 0.298 92 T C 0.676 175.256 174.700 -0.199 0.000 1.031 92 T CA -0.768 61.402 62.100 0.116 0.000 0.993 92 T CB 1.330 70.195 68.868 -0.005 0.000 1.045 92 T HN -0.127 nan 8.240 nan 0.000 0.454 93 I N 0.816 120.781 120.570 -1.009 0.000 2.623 93 I HA -0.196 4.047 4.170 0.122 0.000 0.261 93 I C 1.702 177.526 176.117 -0.489 0.000 1.204 93 I CA 1.541 62.236 61.300 -1.008 0.000 1.444 93 I CB 0.042 37.205 38.000 -1.397 0.000 1.094 93 I HN 0.728 nan 8.210 nan 0.000 0.451 94 E N 0.378 120.376 120.200 -0.337 0.000 2.208 94 E HA -0.231 4.192 4.350 0.122 0.000 0.193 94 E C 1.884 178.382 176.600 -0.169 0.000 0.988 94 E CA 1.136 57.407 56.400 -0.216 0.000 0.828 94 E CB 0.028 29.640 29.700 -0.147 0.000 0.763 94 E HN 0.593 nan 8.360 nan 0.000 0.478 95 Q N -0.525 119.190 119.800 -0.142 0.000 2.392 95 Q HA 0.218 4.631 4.340 0.122 0.000 0.219 95 Q C 0.482 176.419 176.000 -0.105 0.000 0.895 95 Q CA -0.015 55.733 55.803 -0.091 0.000 0.929 95 Q CB 0.250 28.966 28.738 -0.036 0.000 1.077 95 Q HN 0.202 nan 8.270 nan 0.000 0.532 96 M N 1.963 121.471 119.600 -0.153 0.000 2.802 96 M HA -0.056 4.497 4.480 0.122 0.000 0.335 96 M C -0.252 175.813 176.300 -0.392 0.000 1.744 96 M CA 0.614 55.804 55.300 -0.183 0.000 1.363 96 M CB 0.245 32.741 32.600 -0.173 0.000 1.965 96 M HN -0.111 nan 8.290 nan 0.000 0.460 97 K N 2.433 122.775 120.400 -0.098 0.000 2.358 97 K HA 0.175 4.568 4.320 0.122 0.000 0.197 97 K C -0.829 175.996 176.600 0.375 0.000 1.025 97 K CA 0.321 56.639 56.287 0.050 0.000 1.104 97 K CB 0.383 32.910 32.500 0.045 0.000 0.855 97 K HN 0.766 nan 8.250 nan 0.000 0.531 98 D N -1.583 119.049 120.400 0.388 0.000 2.685 98 D HA 0.176 4.889 4.640 0.122 0.000 0.236 98 D C -0.844 175.533 176.300 0.128 0.000 1.233 98 D CA -0.634 53.512 54.000 0.244 0.000 0.760 98 D CB 1.108 41.860 40.800 -0.080 0.000 1.410 98 D HN -0.313 nan 8.370 nan 0.000 0.439 99 V N 0.712 120.596 119.914 -0.050 0.000 2.628 99 V HA 0.500 4.693 4.120 0.122 0.000 0.306 99 V C -1.195 174.747 176.094 -0.254 0.000 1.045 99 V CA -0.688 61.591 62.300 -0.034 0.000 0.905 99 V CB 1.542 33.405 31.823 0.066 0.000 0.997 99 V HN 0.524 nan 8.190 nan 0.000 0.436 100 Y N 4.219 124.466 120.300 -0.089 0.000 2.356 100 Y HA 0.575 5.196 4.550 0.119 0.000 0.334 100 Y C 0.188 175.997 175.900 -0.151 0.000 0.958 100 Y CA -0.659 57.346 58.100 -0.158 0.000 1.196 100 Y CB 1.182 39.503 38.460 -0.231 0.000 1.137 100 Y HN 0.399 nan 8.280 nan 0.000 0.485 101 I N 4.818 125.377 120.570 -0.018 0.000 2.297 101 I HA 0.242 4.485 4.170 0.122 0.000 0.291 101 I C -0.578 175.482 176.117 -0.094 0.000 1.033 101 I CA -0.767 60.485 61.300 -0.079 0.000 1.253 101 I CB 0.698 38.658 38.000 -0.067 0.000 1.396 101 I HN 0.271 nan 8.210 nan 0.000 0.476 102 V N 7.375 127.189 119.914 -0.167 0.000 2.461 102 V HA 0.278 4.471 4.120 0.122 0.000 0.275 102 V C 0.161 176.179 176.094 -0.127 0.000 1.047 102 V CA -0.276 61.911 62.300 -0.189 0.000 0.955 102 V CB 0.991 32.623 31.823 -0.319 0.000 0.988 102 V HN 0.742 nan 8.190 nan 0.000 0.471 103 Q N 2.057 121.809 119.800 -0.079 0.000 2.587 103 Q HA 0.444 4.857 4.340 0.122 0.000 0.293 103 Q C -1.222 174.766 176.000 -0.020 0.000 1.083 103 Q CA -1.129 54.653 55.803 -0.036 0.000 0.792 103 Q CB 1.872 30.602 28.738 -0.014 0.000 1.484 103 Q HN 0.602 nan 8.270 nan 0.000 0.446 104 D N 1.053 121.454 120.400 0.002 0.000 2.382 104 D HA 0.096 4.809 4.640 0.122 0.000 0.240 104 D C -0.750 175.555 176.300 0.008 0.000 1.146 104 D CA 0.119 54.125 54.000 0.010 0.000 0.897 104 D CB 0.843 41.655 40.800 0.021 0.000 1.197 104 D HN 0.124 nan 8.370 nan 0.000 0.432 105 L N 3.740 124.970 121.223 0.012 0.000 2.272 105 L HA 0.174 4.587 4.340 0.122 0.000 0.284 105 L C -0.451 176.427 176.870 0.015 0.000 1.045 105 L CA -0.404 54.442 54.840 0.010 0.000 0.842 105 L CB 0.443 42.510 42.059 0.014 0.000 1.224 105 L HN 0.188 nan 8.230 nan 0.000 0.430 106 M N 2.185 121.791 119.600 0.010 0.000 2.255 106 M HA 0.245 4.798 4.480 0.122 0.000 0.336 106 M C 1.257 177.562 176.300 0.008 0.000 1.135 106 M CA -0.141 55.166 55.300 0.012 0.000 1.145 106 M CB 0.700 33.304 32.600 0.005 0.000 1.473 106 M HN 0.491 nan 8.290 nan 0.000 0.462 107 E N 1.119 121.327 120.200 0.014 0.000 1.997 107 E HA -0.094 4.329 4.350 0.122 0.000 0.201 107 E C 0.854 177.453 176.600 -0.001 0.000 1.011 107 E CA 1.429 57.835 56.400 0.010 0.000 0.847 107 E CB -0.006 29.706 29.700 0.019 0.000 0.787 107 E HN 0.772 nan 8.360 nan 0.000 0.472 108 T N -0.825 113.725 114.554 -0.007 0.000 2.769 108 T HA 0.319 4.742 4.350 0.122 0.000 0.258 108 T C -1.348 173.332 174.700 -0.033 0.000 1.008 108 T CA -0.073 62.015 62.100 -0.020 0.000 1.021 108 T CB 0.769 69.620 68.868 -0.028 0.000 1.788 108 T HN 0.236 nan 8.240 nan 0.000 0.577 109 D N -0.892 119.479 120.400 -0.047 0.000 2.622 109 D HA 0.291 5.004 4.640 0.122 0.000 0.255 109 D C 0.300 176.541 176.300 -0.099 0.000 1.246 109 D CA -0.761 53.198 54.000 -0.068 0.000 0.795 109 D CB 0.340 41.124 40.800 -0.026 0.000 1.369 109 D HN 0.317 nan 8.370 nan 0.000 0.425 110 L N 0.336 121.469 121.223 -0.151 0.000 2.261 110 L HA -0.043 4.370 4.340 0.122 0.000 0.216 110 L C 1.567 178.394 176.870 -0.071 0.000 1.114 110 L CA 1.553 56.282 54.840 -0.185 0.000 0.777 110 L CB -0.852 41.060 42.059 -0.245 0.000 0.910 110 L HN 0.637 nan 8.230 nan 0.000 0.440 111 Y N 0.059 120.285 120.300 -0.124 0.000 2.130 111 Y HA -0.198 4.424 4.550 0.121 0.000 0.287 111 Y C 2.374 178.248 175.900 -0.044 0.000 1.124 111 Y CA 1.825 59.884 58.100 -0.069 0.000 1.118 111 Y CB -0.221 38.208 38.460 -0.051 0.000 0.994 111 Y HN 0.092 nan 8.280 nan 0.000 0.497 112 K N 0.471 120.761 120.400 -0.184 0.000 1.991 112 K HA -0.205 4.188 4.320 0.122 0.000 0.212 112 K C 2.200 178.676 176.600 -0.207 0.000 1.049 112 K CA 1.831 57.962 56.287 -0.260 0.000 0.932 112 K CB -0.742 31.709 32.500 -0.082 0.000 0.717 112 K HN 0.399 nan 8.250 nan 0.000 0.441 113 L N 1.464 122.606 121.223 -0.135 0.000 1.951 113 L HA -0.180 4.233 4.340 0.122 0.000 0.222 113 L C 0.744 177.542 176.870 -0.120 0.000 1.078 113 L CA 1.370 56.146 54.840 -0.107 0.000 0.778 113 L CB -0.221 41.775 42.059 -0.105 0.000 0.893 113 L HN 0.171 nan 8.230 nan 0.000 0.436 114 L N 1.050 122.192 121.223 -0.135 0.000 2.505 114 L HA -0.030 4.383 4.340 0.122 0.000 0.279 114 L C 0.781 177.551 176.870 -0.166 0.000 1.211 114 L CA 0.592 55.359 54.840 -0.122 0.000 1.059 114 L CB -0.174 41.826 42.059 -0.098 0.000 1.340 114 L HN 0.428 nan 8.230 nan 0.000 0.447 115 K N 0.048 120.357 120.400 -0.150 0.000 1.960 115 K HA -0.088 4.305 4.320 0.122 0.000 0.118 115 K C 1.145 177.683 176.600 -0.104 0.000 2.331 115 K CA 0.909 57.093 56.287 -0.172 0.000 1.182 115 K CB 0.045 32.349 32.500 -0.327 0.000 2.595 115 K HN 0.452 nan 8.250 nan 0.000 0.428 116 T N -1.555 112.946 114.554 -0.089 0.000 2.969 116 T HA 0.303 4.726 4.350 0.122 0.000 0.258 116 T C 0.298 174.987 174.700 -0.018 0.000 0.962 116 T CA -0.265 61.807 62.100 -0.046 0.000 0.903 116 T CB 0.661 69.501 68.868 -0.047 0.000 1.177 116 T HN 0.000 nan 8.240 nan 0.000 0.511 117 Q N 1.279 121.064 119.800 -0.026 0.000 2.226 117 Q HA 0.509 4.922 4.340 0.122 0.000 0.256 117 Q C -1.157 174.868 176.000 0.041 0.000 0.962 117 Q CA -0.663 55.146 55.803 0.010 0.000 0.887 117 Q CB 1.002 29.735 28.738 -0.010 0.000 1.282 117 Q HN 0.451 nan 8.270 nan 0.000 0.449 118 H N 2.668 121.730 119.070 -0.014 0.000 2.505 118 H HA 0.433 5.062 4.556 0.122 0.000 0.338 118 H C -1.515 173.820 175.328 0.013 0.000 1.057 118 H CA -0.520 55.530 56.048 0.003 0.000 1.202 118 H CB 0.453 30.221 29.762 0.010 0.000 1.466 118 H HN 0.523 nan 8.280 nan 0.000 0.499 119 L N 4.590 125.856 121.223 0.071 0.000 2.282 119 L HA 0.240 4.653 4.340 0.122 0.000 0.288 119 L C 0.883 177.937 176.870 0.307 0.000 1.033 119 L CA -0.805 54.149 54.840 0.191 0.000 0.807 119 L CB 1.569 43.718 42.059 0.151 0.000 1.209 119 L HN 0.641 nan 8.230 nan 0.000 0.423 120 S N 1.273 117.222 115.700 0.415 0.000 2.589 120 S HA 0.010 4.553 4.470 0.122 0.000 0.265 120 S C 0.922 175.654 174.600 0.221 0.000 1.342 120 S CA -0.290 58.104 58.200 0.323 0.000 1.005 120 S CB 0.860 64.216 63.200 0.261 0.000 0.909 120 S HN 0.800 nan 8.310 nan 0.000 0.555 121 N N 0.463 119.250 118.700 0.146 0.000 2.104 121 N HA -0.236 4.577 4.740 0.122 0.000 0.190 121 N C 1.265 176.828 175.510 0.089 0.000 1.024 121 N CA 1.474 54.599 53.050 0.124 0.000 0.853 121 N CB -0.295 38.260 38.487 0.113 0.000 1.008 121 N HN 0.788 nan 8.380 nan 0.000 0.424 122 D N -0.081 120.317 120.400 -0.003 0.000 2.182 122 D HA -0.157 4.556 4.640 0.122 0.000 0.201 122 D C 1.463 177.678 176.300 -0.142 0.000 0.986 122 D CA 1.388 55.326 54.000 -0.103 0.000 0.847 122 D CB -0.179 40.489 40.800 -0.220 0.000 0.942 122 D HN 0.472 nan 8.370 nan 0.000 0.467 123 H N -0.789 118.247 119.070 -0.057 0.000 2.403 123 H HA 0.142 4.771 4.556 0.121 0.000 0.298 123 H C 2.216 177.421 175.328 -0.204 0.000 1.059 123 H CA 0.914 56.820 56.048 -0.237 0.000 1.363 123 H CB 0.163 29.800 29.762 -0.209 0.000 1.410 123 H HN 0.151 nan 8.280 nan 0.000 0.528 124 I N -0.303 120.365 120.570 0.163 0.000 2.286 124 I HA -0.312 3.931 4.170 0.122 0.000 0.248 124 I C 2.573 178.819 176.117 0.215 0.000 1.115 124 I CA 0.780 62.220 61.300 0.234 0.000 1.392 124 I CB -0.250 37.864 38.000 0.190 0.000 1.065 124 I HN 0.445 nan 8.210 nan 0.000 0.418 125 C N 0.250 119.635 119.300 0.142 0.000 2.446 125 C HA -0.234 4.299 4.460 0.122 0.000 0.277 125 C C 2.904 177.920 174.990 0.044 0.000 1.275 125 C CA 0.669 59.671 59.018 -0.027 0.000 1.727 125 C CB -0.880 26.715 27.740 -0.242 0.000 2.010 125 C HN 0.575 nan 8.230 nan 0.000 0.486 126 Y N 0.640 120.843 120.300 -0.162 0.000 2.163 126 Y HA -0.007 4.615 4.550 0.121 0.000 0.288 126 Y C 2.021 177.835 175.900 -0.143 0.000 1.136 126 Y CA 1.744 59.590 58.100 -0.424 0.000 1.147 126 Y CB -0.952 37.217 38.460 -0.485 0.000 0.987 126 Y HN 0.333 nan 8.280 nan 0.000 0.509 127 F N -0.483 119.423 119.950 -0.074 0.000 2.095 127 F HA -0.220 4.379 4.527 0.120 0.000 0.298 127 F C 2.344 178.060 175.800 -0.141 0.000 1.104 127 F CA 1.319 59.229 58.000 -0.151 0.000 1.232 127 F CB -1.518 37.457 39.000 -0.041 0.000 0.987 127 F HN 0.159 nan 8.300 nan 0.000 0.475 128 L N -0.561 120.758 121.223 0.160 0.000 2.013 128 L HA -0.279 4.134 4.340 0.122 0.000 0.212 128 L C 2.343 179.240 176.870 0.047 0.000 1.073 128 L CA 1.848 56.746 54.840 0.096 0.000 0.753 128 L CB -1.394 40.772 42.059 0.179 0.000 0.890 128 L HN 0.255 nan 8.230 nan 0.000 0.432 129 Y N 0.264 120.516 120.300 -0.079 0.000 2.097 129 Y HA -0.325 4.298 4.550 0.122 0.000 0.282 129 Y C 2.610 178.429 175.900 -0.135 0.000 1.152 129 Y CA 2.347 60.391 58.100 -0.094 0.000 1.136 129 Y CB -0.479 37.893 38.460 -0.147 0.000 0.975 129 Y HN 0.389 nan 8.280 nan 0.000 0.498 130 Q N -0.057 119.546 119.800 -0.328 0.000 2.135 130 Q HA -0.215 4.198 4.340 0.122 0.000 0.204 130 Q C 2.363 178.198 176.000 -0.275 0.000 0.981 130 Q CA 2.162 57.742 55.803 -0.372 0.000 0.856 130 Q CB -0.293 28.247 28.738 -0.330 0.000 0.902 130 Q HN 0.595 nan 8.270 nan 0.000 0.425 131 I N 0.510 120.961 120.570 -0.199 0.000 2.142 131 I HA -0.310 3.933 4.170 0.122 0.000 0.240 131 I C 2.253 178.254 176.117 -0.193 0.000 1.078 131 I CA 1.203 62.400 61.300 -0.172 0.000 1.343 131 I CB -0.308 37.611 38.000 -0.135 0.000 1.046 131 I HN 0.194 nan 8.210 nan 0.000 0.405 132 L N 0.181 121.291 121.223 -0.188 0.000 2.056 132 L HA -0.184 4.229 4.340 0.122 0.000 0.207 132 L C 2.782 179.522 176.870 -0.217 0.000 1.078 132 L CA 1.171 55.910 54.840 -0.168 0.000 0.749 132 L CB -0.569 41.439 42.059 -0.084 0.000 0.901 132 L HN 0.211 nan 8.230 nan 0.000 0.433 133 R N 0.313 120.595 120.500 -0.363 0.000 2.091 133 R HA -0.167 4.246 4.340 0.122 0.000 0.238 133 R C 2.182 178.361 176.300 -0.201 0.000 1.136 133 R CA 1.684 57.598 56.100 -0.310 0.000 0.959 133 R CB -0.446 29.537 30.300 -0.528 0.000 0.856 133 R HN 0.388 nan 8.270 nan 0.000 0.437 134 G N 0.687 109.337 108.800 -0.250 0.000 2.408 134 G HA2 -0.214 3.819 3.960 0.122 0.000 0.215 134 G HA3 -0.214 3.819 3.960 0.122 0.000 0.215 134 G C 1.279 176.003 174.900 -0.293 0.000 1.156 134 G CA 0.413 45.271 45.100 -0.403 0.000 0.793 134 G HN 0.308 nan 8.290 nan 0.000 0.535 135 L N 0.993 122.075 121.223 -0.234 0.000 2.083 135 L HA 0.042 4.455 4.340 0.122 0.000 0.209 135 L C 2.635 179.338 176.870 -0.278 0.000 1.083 135 L CA 2.346 57.012 54.840 -0.290 0.000 0.752 135 L CB -0.383 41.466 42.059 -0.350 0.000 0.899 135 L HN 0.271 nan 8.230 nan 0.000 0.433 136 K N -1.669 118.635 120.400 -0.161 0.000 2.057 136 K HA -0.287 4.107 4.320 0.122 0.000 0.207 136 K C 2.272 178.854 176.600 -0.031 0.000 1.049 136 K CA 1.914 58.174 56.287 -0.044 0.000 0.931 136 K CB -0.519 31.985 32.500 0.006 0.000 0.714 136 K HN 0.447 nan 8.250 nan 0.000 0.440 137 Y N 1.593 121.744 120.300 -0.248 0.000 2.114 137 Y HA -0.202 4.424 4.550 0.125 0.000 0.284 137 Y C 1.848 177.577 175.900 -0.286 0.000 1.143 137 Y CA 1.905 59.827 58.100 -0.297 0.000 1.135 137 Y CB -0.209 37.900 38.460 -0.586 0.000 0.980 137 Y HN 0.005 nan 8.280 nan 0.000 0.499 138 I N -0.452 119.990 120.570 -0.215 0.000 2.179 138 I HA -0.382 3.861 4.170 0.122 0.000 0.242 138 I C 2.278 178.418 176.117 0.038 0.000 1.088 138 I CA 1.954 63.170 61.300 -0.140 0.000 1.357 138 I CB -0.770 37.329 38.000 0.164 0.000 1.051 138 I HN 0.341 nan 8.210 nan 0.000 0.409 139 H N 0.012 119.054 119.070 -0.047 0.000 2.489 139 H HA -0.111 4.518 4.556 0.122 0.000 0.293 139 H C 2.412 177.714 175.328 -0.045 0.000 1.066 139 H CA 1.157 57.196 56.048 -0.015 0.000 1.305 139 H CB 0.184 29.949 29.762 0.005 0.000 1.386 139 H HN 0.412 nan 8.280 nan 0.000 0.551 140 S N 0.017 115.723 115.700 0.009 0.000 2.501 140 S HA 0.103 4.646 4.470 0.122 0.000 0.220 140 S C 1.973 176.519 174.600 -0.090 0.000 0.997 140 S CA 0.275 58.449 58.200 -0.044 0.000 0.919 140 S CB 0.361 63.517 63.200 -0.074 0.000 0.778 140 S HN 0.347 nan 8.310 nan 0.000 0.523 141 A N 1.570 124.300 122.820 -0.150 0.000 2.259 141 A HA 0.324 4.717 4.320 0.122 0.000 0.208 141 A C 0.905 178.553 177.584 0.107 0.000 1.201 141 A CA 0.275 52.272 52.037 -0.066 0.000 0.824 141 A CB -1.092 17.822 19.000 -0.143 0.000 0.838 141 A HN 0.669 nan 8.150 nan 0.000 0.485 142 N N -1.672 117.069 118.700 0.068 0.000 2.758 142 N HA -0.149 4.664 4.740 0.122 0.000 0.248 142 N C -0.884 174.695 175.510 0.114 0.000 1.076 142 N CA 0.960 54.056 53.050 0.077 0.000 0.696 142 N CB -1.494 37.044 38.487 0.086 0.000 0.979 142 N HN 0.234 nan 8.380 nan 0.000 0.550 143 V N 0.538 120.536 119.914 0.140 0.000 3.007 143 V HA 0.611 4.804 4.120 0.122 0.000 0.311 143 V C 0.140 176.366 176.094 0.219 0.000 1.120 143 V CA -0.903 61.493 62.300 0.160 0.000 0.980 143 V CB 2.143 34.086 31.823 0.200 0.000 1.033 143 V HN 0.158 nan 8.190 nan 0.000 0.429 144 L N 2.540 123.868 121.223 0.175 0.000 2.334 144 L HA 0.560 4.973 4.340 0.122 0.000 0.276 144 L C 1.045 178.038 176.870 0.204 0.000 1.014 144 L CA -0.713 54.257 54.840 0.216 0.000 0.815 144 L CB 1.587 43.722 42.059 0.128 0.000 1.268 144 L HN 0.757 nan 8.230 nan 0.000 0.428 145 H N 2.733 121.870 119.070 0.113 0.000 2.384 145 H HA 0.097 4.725 4.556 0.120 0.000 0.300 145 H C 0.779 176.062 175.328 -0.076 0.000 1.057 145 H CA 1.117 57.134 56.048 -0.051 0.000 1.370 145 H CB 0.584 30.238 29.762 -0.179 0.000 1.417 145 H HN 0.631 nan 8.280 nan 0.000 0.527 146 R N -0.231 120.375 120.500 0.177 0.000 3.994 146 R HA -0.196 4.217 4.340 0.122 0.000 0.403 146 R C -0.574 175.791 176.300 0.108 0.000 1.126 146 R CA 1.190 57.352 56.100 0.103 0.000 1.143 146 R CB -1.408 28.905 30.300 0.022 0.000 1.695 146 R HN 0.382 nan 8.270 nan 0.000 0.555 147 D N -0.456 120.105 120.400 0.268 0.000 2.969 147 D HA 0.121 4.834 4.640 0.122 0.000 0.317 147 D C -0.839 175.452 176.300 -0.015 0.000 1.650 147 D CA -0.289 53.794 54.000 0.138 0.000 0.789 147 D CB 0.377 41.213 40.800 0.060 0.000 1.277 147 D HN -0.092 nan 8.370 nan 0.000 0.463 148 L N 2.188 123.304 121.223 -0.179 0.000 2.513 148 L HA 0.267 4.680 4.340 0.122 0.000 0.272 148 L C 0.647 177.338 176.870 -0.297 0.000 1.187 148 L CA 0.930 55.534 54.840 -0.394 0.000 0.895 148 L CB -0.222 41.646 42.059 -0.318 0.000 1.147 148 L HN 0.292 nan 8.230 nan 0.000 0.483 149 K N 2.707 122.869 120.400 -0.397 0.000 2.597 149 K HA 0.440 4.833 4.320 0.122 0.000 0.282 149 K C -2.689 173.634 176.600 -0.463 0.000 0.975 149 K CA -1.514 54.407 56.287 -0.610 0.000 0.867 149 K CB 1.017 33.164 32.500 -0.587 0.000 1.465 149 K HN -0.066 nan 8.250 nan 0.000 0.417 150 P HA -0.336 nan 4.420 nan 0.000 0.219 150 P C 1.291 178.519 177.300 -0.119 0.000 1.158 150 P CA 2.387 65.359 63.100 -0.213 0.000 0.895 150 P CB 0.064 31.731 31.700 -0.055 0.000 0.792 151 S N -2.652 112.974 115.700 -0.124 0.000 2.555 151 S HA -0.022 4.521 4.470 0.122 0.000 0.230 151 S C 1.455 175.981 174.600 -0.123 0.000 0.978 151 S CA 0.638 58.782 58.200 -0.093 0.000 0.934 151 S CB -0.929 62.129 63.200 -0.236 0.000 0.766 151 S HN 0.031 nan 8.310 nan 0.000 0.533 152 N N 0.983 119.580 118.700 -0.170 0.000 2.251 152 N HA 0.363 5.176 4.740 0.122 0.000 0.217 152 N C -1.036 174.377 175.510 -0.163 0.000 1.124 152 N CA 0.079 53.034 53.050 -0.159 0.000 0.843 152 N CB 0.432 38.800 38.487 -0.197 0.000 1.024 152 N HN 0.470 nan 8.380 nan 0.000 0.501 153 L N 1.489 122.615 121.223 -0.161 0.000 2.388 153 L HA 0.449 4.862 4.340 0.122 0.000 0.267 153 L C -0.232 176.552 176.870 -0.143 0.000 0.995 153 L CA -0.436 54.303 54.840 -0.168 0.000 0.864 153 L CB 1.521 43.443 42.059 -0.228 0.000 1.216 153 L HN -0.237 nan 8.230 nan 0.000 0.430 154 L N 4.420 125.587 121.223 -0.093 0.000 2.439 154 L HA 0.666 5.079 4.340 0.122 0.000 0.261 154 L C -0.518 176.310 176.870 -0.069 0.000 1.153 154 L CA -0.784 54.016 54.840 -0.067 0.000 0.808 154 L CB 1.031 43.073 42.059 -0.027 0.000 1.126 154 L HN 0.437 nan 8.230 nan 0.000 0.460 155 L N 0.330 121.527 121.223 -0.043 0.000 2.643 155 L HA 0.418 4.831 4.340 0.122 0.000 0.256 155 L C -1.351 175.536 176.870 0.029 0.000 0.931 155 L CA -0.978 53.860 54.840 -0.004 0.000 0.895 155 L CB 1.620 43.659 42.059 -0.035 0.000 1.430 155 L HN 0.543 nan 8.230 nan 0.000 0.419 156 N N -1.266 117.472 118.700 0.063 0.000 2.471 156 N HA 0.536 5.349 4.740 0.122 0.000 0.288 156 N C 0.503 176.068 175.510 0.091 0.000 1.220 156 N CA -0.691 52.396 53.050 0.062 0.000 0.893 156 N CB 0.793 39.313 38.487 0.054 0.000 1.256 156 N HN 0.557 nan 8.380 nan 0.000 0.534 157 T N -0.898 113.700 114.554 0.073 0.000 2.802 157 T HA -0.227 4.196 4.350 0.122 0.000 0.269 157 T C 1.556 176.314 174.700 0.097 0.000 1.062 157 T CA 2.192 64.338 62.100 0.078 0.000 1.133 157 T CB -0.873 68.027 68.868 0.053 0.000 0.852 157 T HN 0.861 nan 8.240 nan 0.000 0.485 158 T N -1.464 113.148 114.554 0.098 0.000 3.077 158 T HA -0.060 4.363 4.350 0.122 0.000 0.269 158 T C 1.465 176.260 174.700 0.159 0.000 1.146 158 T CA 0.735 62.897 62.100 0.104 0.000 1.091 158 T CB -0.972 67.951 68.868 0.093 0.000 0.892 158 T HN 0.477 nan 8.240 nan 0.000 0.533 159 C N 0.858 120.287 119.300 0.215 0.000 4.924 159 C HA -0.113 4.420 4.460 0.122 0.000 0.239 159 C C -0.003 175.223 174.990 0.394 0.000 1.180 159 C CA -0.081 59.145 59.018 0.346 0.000 1.530 159 C CB -2.346 25.572 27.740 0.297 0.000 1.701 159 C HN 0.651 nan 8.230 nan 0.000 0.666 160 D N 0.638 121.188 120.400 0.250 0.000 2.390 160 D HA 0.503 5.217 4.640 0.122 0.000 0.249 160 D C -0.028 176.344 176.300 0.119 0.000 1.144 160 D CA 0.440 54.537 54.000 0.162 0.000 0.880 160 D CB 0.810 41.675 40.800 0.108 0.000 1.182 160 D HN 0.622 nan 8.370 nan 0.000 0.451 161 L N 1.849 123.101 121.223 0.049 0.000 2.365 161 L HA 0.482 4.895 4.340 0.122 0.000 0.273 161 L C -0.935 175.918 176.870 -0.030 0.000 1.000 161 L CA -0.635 54.197 54.840 -0.014 0.000 0.819 161 L CB 1.257 43.290 42.059 -0.043 0.000 1.284 161 L HN 0.148 nan 8.230 nan 0.000 0.418 162 K N 5.730 126.112 120.400 -0.031 0.000 2.468 162 K HA 0.526 4.919 4.320 0.122 0.000 0.252 162 K C -1.278 175.320 176.600 -0.003 0.000 0.932 162 K CA -0.664 55.624 56.287 0.002 0.000 0.794 162 K CB 2.668 35.187 32.500 0.031 0.000 1.241 162 K HN 0.517 nan 8.250 nan 0.000 0.428 163 I N 2.596 123.187 120.570 0.035 0.000 2.472 163 I HA 0.268 4.511 4.170 0.122 0.000 0.290 163 I C 0.542 176.774 176.117 0.190 0.000 1.016 163 I CA -0.530 60.790 61.300 0.033 0.000 1.348 163 I CB 0.614 38.633 38.000 0.033 0.000 1.417 163 I HN 0.752 nan 8.210 nan 0.000 0.521 164 C N 2.220 121.590 119.300 0.116 0.000 3.336 164 C HA 0.552 5.085 4.460 0.122 0.000 0.352 164 C C -0.416 174.621 174.990 0.079 0.000 1.567 164 C CA -0.824 58.325 59.018 0.217 0.000 1.328 164 C CB 1.672 29.483 27.740 0.119 0.000 1.922 164 C HN 0.984 nan 8.230 nan 0.000 0.439 165 D N -0.149 120.320 120.400 0.115 0.000 3.908 165 D HA -0.168 4.545 4.640 0.122 0.000 0.237 165 D C -0.908 175.197 176.300 -0.325 0.000 1.091 165 D CA 0.476 54.459 54.000 -0.029 0.000 1.147 165 D CB -0.568 40.191 40.800 -0.068 0.000 0.857 165 D HN 0.639 nan 8.370 nan 0.000 0.410 166 F N 0.894 120.721 119.950 -0.205 0.000 2.750 166 F HA 0.336 4.939 4.527 0.127 0.000 0.297 166 F C 2.118 177.759 175.800 -0.265 0.000 1.138 166 F CA 0.140 57.940 58.000 -0.333 0.000 1.346 166 F CB 0.842 39.691 39.000 -0.250 0.000 0.965 166 F HN 0.335 nan 8.300 nan 0.000 0.514 167 G N -0.428 108.301 108.800 -0.118 0.000 2.534 167 G HA2 -0.100 3.933 3.960 0.122 0.000 0.217 167 G HA3 -0.100 3.933 3.960 0.122 0.000 0.217 167 G C 1.239 176.057 174.900 -0.136 0.000 1.128 167 G CA 0.591 45.623 45.100 -0.112 0.000 0.784 167 G HN 0.251 nan 8.290 nan 0.000 0.542 168 L N 0.526 121.636 121.223 -0.189 0.000 2.808 168 L HA 0.543 4.956 4.340 0.122 0.000 0.246 168 L C 1.538 178.310 176.870 -0.163 0.000 1.153 168 L CA -0.764 53.977 54.840 -0.165 0.000 0.956 168 L CB 0.126 42.086 42.059 -0.166 0.000 1.270 168 L HN 0.173 nan 8.230 nan 0.000 0.528 169 A N 0.179 122.887 122.820 -0.187 0.000 2.366 169 A HA 0.575 4.968 4.320 0.122 0.000 0.250 169 A C 0.203 177.746 177.584 -0.070 0.000 1.099 169 A CA 0.037 52.000 52.037 -0.123 0.000 0.794 169 A CB 0.339 19.323 19.000 -0.027 0.000 1.056 169 A HN 0.255 nan 8.150 nan 0.000 0.499 170 R N -0.792 119.691 120.500 -0.029 0.000 2.594 170 R HA 0.452 4.866 4.340 0.122 0.000 0.265 170 R C -1.892 174.413 176.300 0.007 0.000 1.070 170 R CA -0.484 55.606 56.100 -0.016 0.000 0.909 170 R CB 1.029 31.333 30.300 0.007 0.000 1.243 170 R HN 0.579 nan 8.270 nan 0.000 0.455 171 V N 4.078 124.001 119.914 0.015 0.000 2.521 171 V HA 0.514 4.707 4.120 0.122 0.000 0.286 171 V C 0.928 177.059 176.094 0.061 0.000 1.034 171 V CA 0.411 62.746 62.300 0.058 0.000 1.045 171 V CB 0.551 32.440 31.823 0.109 0.000 0.974 171 V HN 0.900 nan 8.190 nan 0.000 0.480 172 A N 4.507 127.361 122.820 0.057 0.000 2.301 172 A HA 0.837 5.230 4.320 0.122 0.000 0.287 172 A C -0.123 177.476 177.584 0.026 0.000 1.274 172 A CA 0.122 52.178 52.037 0.030 0.000 0.865 172 A CB 0.495 19.489 19.000 -0.009 0.000 1.324 172 A HN 1.278 nan 8.150 nan 0.000 0.508 173 D N -3.956 116.443 120.400 -0.002 0.000 2.908 173 D HA 0.111 4.824 4.640 0.122 0.000 0.234 173 D C -2.533 173.750 176.300 -0.028 0.000 0.885 173 D CA -0.520 53.476 54.000 -0.006 0.000 0.924 173 D CB -1.105 39.705 40.800 0.015 0.000 3.943 173 D HN 0.230 nan 8.370 nan 0.000 0.498 174 P HA 0.126 nan 4.420 nan 0.000 0.199 174 P C -0.534 176.740 177.300 -0.042 0.000 1.118 174 P CA 1.076 64.142 63.100 -0.057 0.000 0.913 174 P CB 0.114 31.786 31.700 -0.047 0.000 0.738 185 Y N -0.130 120.124 120.300 -0.077 0.000 2.709 185 Y HA -0.246 4.377 4.550 0.121 0.000 0.055 185 Y C -2.092 173.760 175.900 -0.079 0.000 1.885 185 Y CA 0.311 58.367 58.100 -0.072 0.000 1.256 185 Y CB -1.340 37.084 38.460 -0.060 0.000 1.910 185 Y HN 0.029 nan 8.280 nan 0.000 0.286 186 V N 6.073 125.718 119.914 -0.448 0.000 2.588 186 V HA 0.907 5.100 4.120 0.122 0.000 0.304 186 V C 0.216 176.079 176.094 -0.385 0.000 1.042 186 V CA -0.566 61.427 62.300 -0.512 0.000 0.877 186 V CB 1.826 33.486 31.823 -0.271 0.000 0.996 186 V HN 1.286 nan 8.190 nan 0.000 0.425 187 A N 3.107 125.683 122.820 -0.406 0.000 2.260 187 A HA 0.786 5.179 4.320 0.122 0.000 0.314 187 A C 0.118 177.578 177.584 -0.207 0.000 1.257 187 A CA -0.242 51.657 52.037 -0.229 0.000 0.871 187 A CB 0.419 19.312 19.000 -0.178 0.000 1.166 187 A HN 1.214 nan 8.150 nan 0.000 0.522 188 T N 1.368 115.790 114.554 -0.221 0.000 0.542 188 T HA -0.110 4.313 4.350 0.122 0.000 0.774 188 T C 0.644 175.238 174.700 -0.177 0.000 0.992 188 T CA 0.798 62.725 62.100 -0.287 0.000 4.076 188 T CB -0.286 68.433 68.868 -0.247 0.000 2.303 188 T HN 1.265 nan 8.240 nan 0.000 0.398 189 R N 0.614 120.996 120.500 -0.197 0.000 2.531 189 R HA 0.088 4.502 4.340 0.122 0.000 0.316 189 R C 1.254 177.625 176.300 0.119 0.000 0.955 189 R CA -0.043 56.044 56.100 -0.022 0.000 1.120 189 R CB -0.274 30.019 30.300 -0.012 0.000 1.361 189 R HN 0.643 nan 8.270 nan 0.000 0.534 190 W N 1.361 122.620 121.300 -0.068 0.000 2.359 190 W HA -0.094 4.638 4.660 0.121 0.000 0.275 190 W C 0.222 176.416 176.519 -0.541 0.000 1.217 190 W CA 0.766 57.910 57.345 -0.335 0.000 1.196 190 W CB -0.589 28.510 29.460 -0.601 0.000 1.129 190 W HN 0.148 nan 8.180 nan 0.000 0.566 191 Y N -0.488 120.047 120.300 0.391 0.000 2.713 191 Y HA 0.335 4.960 4.550 0.124 0.000 0.269 191 Y C 0.676 176.799 175.900 0.371 0.000 1.106 191 Y CA -0.685 57.629 58.100 0.357 0.000 1.174 191 Y CB -0.277 38.310 38.460 0.211 0.000 1.186 191 Y HN -0.426 nan 8.280 nan 0.000 0.555 192 R N 1.103 121.835 120.500 0.387 0.000 2.460 192 R HA 0.708 5.121 4.340 0.122 0.000 0.303 192 R C 0.081 176.350 176.300 -0.053 0.000 0.968 192 R CA -0.640 55.574 56.100 0.190 0.000 0.889 192 R CB 1.575 31.920 30.300 0.075 0.000 1.123 192 R HN 0.271 nan 8.270 nan 0.000 0.455 193 A N 4.271 126.884 122.820 -0.347 0.000 2.425 193 A HA 0.280 4.673 4.320 0.122 0.000 0.242 193 A C -1.432 175.711 177.584 -0.736 0.000 1.077 193 A CA -1.082 50.319 52.037 -1.060 0.000 0.781 193 A CB 0.057 18.696 19.000 -0.602 0.000 1.020 193 A HN 0.414 nan 8.150 nan 0.000 0.494 194 P HA -0.237 nan 4.420 nan 0.000 0.216 194 P C 1.422 178.479 177.300 -0.405 0.000 1.153 194 P CA 1.762 64.508 63.100 -0.590 0.000 0.858 194 P CB 0.048 31.216 31.700 -0.886 0.000 0.789 195 E N -0.038 119.897 120.200 -0.441 0.000 2.160 195 E HA -0.179 4.244 4.350 0.122 0.000 0.195 195 E C 1.860 178.357 176.600 -0.171 0.000 0.991 195 E CA 1.351 57.593 56.400 -0.263 0.000 0.810 195 E CB -1.079 28.498 29.700 -0.204 0.000 0.742 195 E HN 0.273 nan 8.360 nan 0.000 0.466 196 I N 0.627 121.091 120.570 -0.176 0.000 2.185 196 I HA -0.130 4.113 4.170 0.122 0.000 0.235 196 I C 0.905 176.948 176.117 -0.123 0.000 1.069 196 I CA 0.071 61.288 61.300 -0.139 0.000 1.354 196 I CB -0.296 37.635 38.000 -0.115 0.000 1.093 196 I HN 0.002 nan 8.210 nan 0.000 0.411 197 M N 3.284 122.824 119.600 -0.100 0.000 4.033 197 M HA -0.209 4.344 4.480 0.122 0.000 0.162 197 M C -0.268 175.949 176.300 -0.139 0.000 1.531 197 M CA 0.714 55.996 55.300 -0.030 0.000 1.093 197 M CB -1.228 31.429 32.600 0.096 0.000 1.349 197 M HN 0.420 nan 8.290 nan 0.000 0.201 198 L N 4.135 125.239 121.223 -0.199 0.000 3.133 198 L HA -0.248 4.165 4.340 0.122 0.000 0.697 198 L C 0.021 176.714 176.870 -0.294 0.000 1.093 198 L CA 1.308 55.921 54.840 -0.379 0.000 1.305 198 L CB -1.095 40.348 42.059 -1.027 0.000 1.841 198 L HN 1.146 nan 8.230 nan 0.000 0.896 199 N N 1.812 120.391 118.700 -0.201 0.000 2.493 199 N HA -0.187 4.626 4.740 0.122 0.000 0.300 199 N C 0.561 175.975 175.510 -0.160 0.000 1.407 199 N CA 0.839 53.792 53.050 -0.162 0.000 0.656 199 N CB -0.281 38.124 38.487 -0.137 0.000 0.995 199 N HN 0.671 nan 8.380 nan 0.000 0.497 200 S N 0.702 116.311 115.700 -0.151 0.000 2.298 200 S HA 0.028 4.571 4.470 0.122 0.000 0.249 200 S C -0.864 173.626 174.600 -0.183 0.000 0.952 200 S CA -0.187 57.913 58.200 -0.166 0.000 1.557 200 S CB 0.258 63.356 63.200 -0.170 0.000 1.218 200 S HN 0.537 nan 8.310 nan 0.000 0.613 201 K N 2.197 122.509 120.400 -0.146 0.000 6.011 201 K HA -0.086 4.307 4.320 0.122 0.000 0.669 201 K C 0.282 176.798 176.600 -0.140 0.000 2.113 201 K CA 1.011 57.224 56.287 -0.124 0.000 1.547 201 K CB -1.110 31.325 32.500 -0.109 0.000 1.839 201 K HN 0.526 nan 8.250 nan 0.000 0.287 202 G N 2.260 111.029 108.800 -0.052 0.000 2.594 202 G HA2 0.313 4.346 3.960 0.122 0.000 0.243 202 G HA3 0.313 4.346 3.960 0.122 0.000 0.243 202 G C 0.429 175.429 174.900 0.168 0.000 1.229 202 G CA 0.003 45.136 45.100 0.055 0.000 0.843 202 G HN 0.886 nan 8.290 nan 0.000 0.578 203 Y N -1.598 118.691 120.300 -0.019 0.000 2.728 203 Y HA 0.420 5.042 4.550 0.121 0.000 0.256 203 Y C 0.516 176.408 175.900 -0.013 0.000 1.112 203 Y CA -0.400 57.693 58.100 -0.013 0.000 1.240 203 Y CB 0.205 38.657 38.460 -0.012 0.000 1.337 203 Y HN 0.580 nan 8.280 nan 0.000 0.559 204 T N -2.176 112.433 114.554 0.092 0.000 2.893 204 T HA 0.352 4.775 4.350 0.122 0.000 0.293 204 T C 0.191 174.877 174.700 -0.022 0.000 1.027 204 T CA -0.878 61.183 62.100 -0.065 0.000 0.988 204 T CB 2.736 71.520 68.868 -0.139 0.000 1.043 204 T HN 0.171 nan 8.240 nan 0.000 0.461 205 K N 1.173 121.498 120.400 -0.125 0.000 2.160 205 K HA -0.133 4.260 4.320 0.122 0.000 0.206 205 K C 2.440 179.059 176.600 0.032 0.000 1.047 205 K CA 1.715 57.864 56.287 -0.230 0.000 0.930 205 K CB -0.289 31.792 32.500 -0.698 0.000 0.720 205 K HN 0.802 nan 8.250 nan 0.000 0.450 206 S N 1.594 117.316 115.700 0.037 0.000 2.440 206 S HA -0.176 4.367 4.470 0.122 0.000 0.238 206 S C 2.021 176.714 174.600 0.155 0.000 1.010 206 S CA 1.304 59.569 58.200 0.108 0.000 0.972 206 S CB -0.907 62.343 63.200 0.083 0.000 0.774 206 S HN 0.510 nan 8.310 nan 0.000 0.501 207 I N 0.265 120.916 120.570 0.135 0.000 2.252 207 I HA -0.111 4.132 4.170 0.122 0.000 0.245 207 I C 1.632 177.883 176.117 0.223 0.000 1.102 207 I CA 1.786 63.179 61.300 0.155 0.000 1.385 207 I CB -0.596 37.475 38.000 0.117 0.000 1.064 207 I HN -0.027 nan 8.210 nan 0.000 0.414 208 D N 1.838 122.369 120.400 0.218 0.000 2.218 208 D HA -0.117 4.596 4.640 0.122 0.000 0.204 208 D C 2.381 178.787 176.300 0.176 0.000 0.976 208 D CA 1.229 55.346 54.000 0.196 0.000 0.853 208 D CB -0.047 40.883 40.800 0.216 0.000 0.939 208 D HN 0.415 nan 8.370 nan 0.000 0.481 209 I N 0.337 121.034 120.570 0.212 0.000 2.179 209 I HA -0.221 4.022 4.170 0.122 0.000 0.242 209 I C 2.450 178.681 176.117 0.190 0.000 1.088 209 I CA 0.760 62.161 61.300 0.168 0.000 1.357 209 I CB -1.364 36.743 38.000 0.177 0.000 1.051 209 I HN 0.270 nan 8.210 nan 0.000 0.409 210 W N 2.373 123.729 121.300 0.093 0.000 2.338 210 W HA -0.213 4.519 4.660 0.121 0.000 0.304 210 W C 2.536 179.141 176.519 0.144 0.000 1.212 210 W CA 1.886 59.305 57.345 0.124 0.000 1.264 210 W CB -0.305 29.229 29.460 0.124 0.000 1.142 210 W HN 0.114 nan 8.180 nan 0.000 0.512 211 S N 0.931 116.860 115.700 0.382 0.000 2.353 211 S HA -0.207 4.336 4.470 0.122 0.000 0.222 211 S C 1.893 176.560 174.600 0.111 0.000 1.035 211 S CA 1.953 60.330 58.200 0.295 0.000 1.025 211 S CB -0.910 62.427 63.200 0.228 0.000 0.902 211 S HN 0.123 nan 8.310 nan 0.000 0.440 212 V N 1.864 121.799 119.914 0.035 0.000 2.287 212 V HA -0.186 4.007 4.120 0.122 0.000 0.248 212 V C 2.662 178.704 176.094 -0.086 0.000 1.053 212 V CA 1.983 64.255 62.300 -0.046 0.000 1.027 212 V CB -1.643 30.148 31.823 -0.054 0.000 0.646 212 V HN 0.602 nan 8.190 nan 0.000 0.447 213 G N -1.256 107.477 108.800 -0.113 0.000 2.440 213 G HA2 -0.296 3.737 3.960 0.122 0.000 0.218 213 G HA3 -0.296 3.737 3.960 0.122 0.000 0.218 213 G C 1.725 176.460 174.900 -0.275 0.000 1.154 213 G CA 1.392 46.354 45.100 -0.230 0.000 0.767 213 G HN 0.542 nan 8.290 nan 0.000 0.552 214 C N 0.172 119.340 119.300 -0.220 0.000 2.440 214 C HA 0.083 4.616 4.460 0.122 0.000 0.278 214 C C 2.850 177.836 174.990 -0.008 0.000 1.295 214 C CA 0.409 59.343 59.018 -0.140 0.000 1.738 214 C CB -0.929 26.857 27.740 0.076 0.000 1.987 214 C HN 0.485 nan 8.230 nan 0.000 0.492 215 I N 0.354 120.944 120.570 0.034 0.000 2.226 215 I HA -0.216 4.027 4.170 0.122 0.000 0.245 215 I C 2.515 178.574 176.117 -0.097 0.000 1.100 215 I CA 1.284 62.576 61.300 -0.014 0.000 1.374 215 I CB -0.458 37.483 38.000 -0.099 0.000 1.057 215 I HN 0.370 nan 8.210 nan 0.000 0.413 216 L N 0.810 121.941 121.223 -0.154 0.000 1.994 216 L HA -0.248 4.165 4.340 0.122 0.000 0.208 216 L C 2.828 179.518 176.870 -0.300 0.000 1.071 216 L CA 1.851 56.566 54.840 -0.209 0.000 0.745 216 L CB -0.431 41.474 42.059 -0.257 0.000 0.892 216 L HN 0.262 nan 8.230 nan 0.000 0.431 217 A N -0.415 122.192 122.820 -0.355 0.000 1.940 217 A HA -0.351 4.042 4.320 0.122 0.000 0.221 217 A C 2.138 179.540 177.584 -0.303 0.000 1.190 217 A CA 2.378 54.164 52.037 -0.419 0.000 0.647 217 A CB -0.753 18.065 19.000 -0.303 0.000 0.821 217 A HN 0.664 nan 8.150 nan 0.000 0.457 218 E N -0.989 119.104 120.200 -0.179 0.000 2.072 218 E HA -0.101 4.322 4.350 0.122 0.000 0.190 218 E C 2.042 178.561 176.600 -0.135 0.000 0.982 218 E CA 1.039 57.372 56.400 -0.111 0.000 0.803 218 E CB -0.166 29.523 29.700 -0.018 0.000 0.755 218 E HN 0.677 nan 8.360 nan 0.000 0.453 219 M N 0.264 119.776 119.600 -0.146 0.000 2.446 219 M HA -0.144 4.409 4.480 0.122 0.000 0.263 219 M C 1.853 178.047 176.300 -0.178 0.000 1.066 219 M CA 0.941 56.166 55.300 -0.123 0.000 1.087 219 M CB 0.044 32.609 32.600 -0.059 0.000 1.406 219 M HN 0.207 nan 8.290 nan 0.000 0.459 220 L N -1.177 119.876 121.223 -0.282 0.000 2.249 220 L HA -0.041 4.373 4.340 0.122 0.000 0.207 220 L C 2.133 178.881 176.870 -0.204 0.000 1.090 220 L CA 0.977 55.604 54.840 -0.355 0.000 0.802 220 L CB -0.131 41.459 42.059 -0.782 0.000 0.947 220 L HN 0.328 nan 8.230 nan 0.000 0.453 221 S N -3.243 112.389 115.700 -0.114 0.000 2.733 221 S HA 0.129 4.672 4.470 0.122 0.000 0.247 221 S C 0.532 175.112 174.600 -0.034 0.000 1.043 221 S CA -0.126 58.093 58.200 0.031 0.000 1.066 221 S CB 0.230 63.578 63.200 0.246 0.000 1.045 221 S HN 0.361 nan 8.310 nan 0.000 0.586 222 N N 0.848 119.497 118.700 -0.084 0.000 2.741 222 N HA -0.155 4.658 4.740 0.122 0.000 0.251 222 N C -0.550 174.921 175.510 -0.064 0.000 1.112 222 N CA 1.011 54.012 53.050 -0.082 0.000 0.750 222 N CB -1.078 37.359 38.487 -0.084 0.000 1.119 222 N HN 0.582 nan 8.380 nan 0.000 0.561 223 R N -0.313 120.148 120.500 -0.066 0.000 2.584 223 R HA 0.350 4.763 4.340 0.122 0.000 0.276 223 R C -2.686 173.514 176.300 -0.167 0.000 1.046 223 R CA -1.698 54.339 56.100 -0.106 0.000 0.906 223 R CB 1.955 32.206 30.300 -0.082 0.000 1.215 223 R HN -0.105 nan 8.270 nan 0.000 0.449 224 P HA -0.087 nan 4.420 nan 0.000 0.260 224 P C 0.443 177.499 177.300 -0.408 0.000 1.185 224 P CA 0.205 63.020 63.100 -0.475 0.000 0.763 224 P CB 0.637 31.690 31.700 -1.079 0.000 0.776 225 I N 3.687 124.010 120.570 -0.412 0.000 2.394 225 I HA -0.108 4.135 4.170 0.122 0.000 0.251 225 I C 0.502 176.284 176.117 -0.558 0.000 1.136 225 I CA 1.444 62.422 61.300 -0.536 0.000 1.425 225 I CB -0.262 37.237 38.000 -0.835 0.000 1.079 225 I HN 0.118 nan 8.210 nan 0.000 0.425 226 F N 2.793 122.695 119.950 -0.081 0.000 2.531 226 F HA 0.478 5.077 4.527 0.121 0.000 0.333 226 F C -2.247 173.516 175.800 -0.063 0.000 1.292 226 F CA -3.277 54.745 58.000 0.037 0.000 1.184 226 F CB -0.370 38.734 39.000 0.173 0.000 1.426 226 F HN -0.031 nan 8.300 nan 0.000 0.559 227 P HA 0.597 nan 4.420 nan 0.000 0.277 227 P C -0.147 177.082 177.300 -0.118 0.000 1.271 227 P CA -0.340 62.713 63.100 -0.078 0.000 0.795 227 P CB 2.114 33.712 31.700 -0.169 0.000 1.101 228 G N -0.173 108.626 108.800 -0.002 0.000 2.219 228 G HA2 0.059 4.092 3.960 0.122 0.000 0.304 228 G HA3 0.059 4.092 3.960 0.122 0.000 0.304 228 G C 0.333 175.158 174.900 -0.126 0.000 1.712 228 G CA -0.567 44.358 45.100 -0.291 0.000 0.905 228 G HN 0.292 nan 8.290 nan 0.000 0.706 229 K N 0.159 120.451 120.400 -0.180 0.000 2.107 229 K HA -0.151 4.242 4.320 0.122 0.000 0.211 229 K C 1.197 177.793 176.600 -0.007 0.000 1.049 229 K CA 2.166 58.412 56.287 -0.068 0.000 0.927 229 K CB -0.168 32.313 32.500 -0.032 0.000 0.714 229 K HN 0.841 nan 8.250 nan 0.000 0.452 230 H N -3.656 115.409 119.070 -0.008 0.000 2.959 230 H HA 0.022 4.651 4.556 0.122 0.000 0.296 230 H C 0.616 175.969 175.328 0.042 0.000 1.421 230 H CA -0.634 55.433 56.048 0.031 0.000 1.206 230 H CB 0.183 29.966 29.762 0.034 0.000 1.891 230 H HN 0.003 nan 8.280 nan 0.000 0.573 231 Y N 0.366 120.717 120.300 0.085 0.000 2.352 231 Y HA 0.053 4.676 4.550 0.122 0.000 0.292 231 Y C 1.800 177.692 175.900 -0.014 0.000 1.136 231 Y CA 0.952 59.056 58.100 0.008 0.000 1.227 231 Y CB -0.641 37.818 38.460 -0.002 0.000 0.991 231 Y HN 0.393 nan 8.280 nan 0.000 0.545 232 L N 0.175 121.055 121.223 -0.570 0.000 2.179 232 L HA -0.082 4.331 4.340 0.122 0.000 0.208 232 L C 2.044 178.695 176.870 -0.364 0.000 1.096 232 L CA 1.658 56.098 54.840 -0.666 0.000 0.779 232 L CB -0.466 41.123 42.059 -0.783 0.000 0.922 232 L HN 0.240 nan 8.230 nan 0.000 0.443 233 D N -0.375 119.732 120.400 -0.487 0.000 2.149 233 D HA -0.230 4.483 4.640 0.122 0.000 0.201 233 D C 2.192 178.330 176.300 -0.270 0.000 0.972 233 D CA 1.060 54.805 54.000 -0.425 0.000 0.835 233 D CB 0.215 40.556 40.800 -0.765 0.000 0.966 233 D HN 0.189 nan 8.370 nan 0.000 0.476 234 Q N -0.629 119.027 119.800 -0.240 0.000 2.049 234 Q HA -0.122 4.291 4.340 0.122 0.000 0.198 234 Q C 2.137 178.144 176.000 0.013 0.000 0.971 234 Q CA 0.700 56.444 55.803 -0.098 0.000 0.833 234 Q CB -0.177 28.574 28.738 0.023 0.000 0.896 234 Q HN 0.277 nan 8.270 nan 0.000 0.434 235 L N 2.051 123.267 121.223 -0.012 0.000 1.997 235 L HA -0.268 4.145 4.340 0.122 0.000 0.216 235 L C 2.169 179.087 176.870 0.080 0.000 1.074 235 L CA 2.050 56.912 54.840 0.037 0.000 0.763 235 L CB -0.946 41.137 42.059 0.040 0.000 0.890 235 L HN 0.360 nan 8.230 nan 0.000 0.434 236 N N -1.626 117.154 118.700 0.133 0.000 2.381 236 N HA -0.217 4.596 4.740 0.122 0.000 0.182 236 N C 1.833 177.426 175.510 0.139 0.000 1.025 236 N CA 1.025 54.163 53.050 0.147 0.000 0.888 236 N CB -0.027 38.584 38.487 0.207 0.000 0.965 236 N HN 0.502 nan 8.380 nan 0.000 0.438 237 H N 0.791 119.870 119.070 0.014 0.000 2.357 237 H HA 0.083 4.712 4.556 0.122 0.000 0.301 237 H C 2.107 177.478 175.328 0.071 0.000 1.082 237 H CA 1.242 57.329 56.048 0.066 0.000 1.342 237 H CB -0.166 29.679 29.762 0.137 0.000 1.389 237 H HN 0.206 nan 8.280 nan 0.000 0.511 238 I N 0.062 120.645 120.570 0.022 0.000 2.099 238 I HA -0.297 3.946 4.170 0.122 0.000 0.239 238 I C 2.052 178.144 176.117 -0.042 0.000 1.066 238 I CA 1.331 62.485 61.300 -0.244 0.000 1.324 238 I CB -0.468 37.318 38.000 -0.358 0.000 1.037 238 I HN 0.182 nan 8.210 nan 0.000 0.401 239 L N 0.632 121.808 121.223 -0.079 0.000 2.187 239 L HA -0.144 4.269 4.340 0.122 0.000 0.213 239 L C 2.608 179.401 176.870 -0.129 0.000 1.100 239 L CA 1.366 56.118 54.840 -0.146 0.000 0.765 239 L CB -1.330 40.612 42.059 -0.194 0.000 0.904 239 L HN 0.381 nan 8.230 nan 0.000 0.437 240 G N -0.080 108.671 108.800 -0.083 0.000 2.498 240 G HA2 -0.115 3.918 3.960 0.122 0.000 0.219 240 G HA3 -0.115 3.918 3.960 0.122 0.000 0.219 240 G C 1.529 176.359 174.900 -0.116 0.000 1.119 240 G CA 0.491 45.526 45.100 -0.107 0.000 0.766 240 G HN 0.315 nan 8.290 nan 0.000 0.552 241 I N -0.644 119.885 120.570 -0.069 0.000 3.196 241 I HA 0.161 4.404 4.170 0.122 0.000 0.248 241 I C 2.078 178.055 176.117 -0.233 0.000 1.105 241 I CA 0.142 61.363 61.300 -0.133 0.000 1.482 241 I CB -0.035 37.989 38.000 0.040 0.000 1.400 241 I HN -0.026 nan 8.210 nan 0.000 0.464 242 L N 1.452 122.606 121.223 -0.114 0.000 2.622 242 L HA 0.173 4.586 4.340 0.122 0.000 0.233 242 L C 0.870 177.652 176.870 -0.147 0.000 1.156 242 L CA 0.154 54.927 54.840 -0.111 0.000 0.866 242 L CB -1.322 40.788 42.059 0.084 0.000 0.980 242 L HN 0.467 nan 8.230 nan 0.000 0.448 243 G N -0.112 108.575 108.800 -0.188 0.000 2.801 243 G HA2 -0.233 3.800 3.960 0.122 0.000 0.686 243 G HA3 -0.233 3.800 3.960 0.122 0.000 0.686 243 G C -0.111 174.624 174.900 -0.274 0.000 1.507 243 G CA -0.482 44.476 45.100 -0.236 0.000 0.980 243 G HN 0.139 nan 8.290 nan 0.000 0.589 244 S N 2.914 118.399 115.700 -0.358 0.000 2.575 244 S HA 0.320 4.863 4.470 0.122 0.000 0.295 244 S C -1.207 173.219 174.600 -0.289 0.000 1.267 244 S CA 0.207 58.197 58.200 -0.350 0.000 1.074 244 S CB 0.634 63.617 63.200 -0.361 0.000 0.829 244 S HN 0.696 nan 8.310 nan 0.000 0.497 245 P HA 0.230 nan 4.420 nan 0.000 0.276 245 P C 0.127 177.347 177.300 -0.134 0.000 1.261 245 P CA -0.676 62.251 63.100 -0.289 0.000 0.800 245 P CB 0.483 31.818 31.700 -0.609 0.000 1.066 246 S N 0.619 116.297 115.700 -0.037 0.000 2.632 246 S HA -0.030 4.513 4.470 0.122 0.000 0.254 246 S C 1.190 175.796 174.600 0.010 0.000 1.291 246 S CA -0.035 58.167 58.200 0.003 0.000 0.974 246 S CB -0.085 63.137 63.200 0.036 0.000 1.016 246 S HN 0.543 nan 8.310 nan 0.000 0.579 247 Q N 0.334 120.148 119.800 0.024 0.000 2.339 247 Q HA -0.027 4.386 4.340 0.122 0.000 0.205 247 Q C 1.719 177.749 176.000 0.049 0.000 0.925 247 Q CA 1.352 57.172 55.803 0.029 0.000 0.898 247 Q CB -0.820 27.931 28.738 0.021 0.000 1.013 247 Q HN 1.021 nan 8.270 nan 0.000 0.504 248 E N 0.800 121.033 120.200 0.055 0.000 2.358 248 E HA -0.126 4.298 4.350 0.122 0.000 0.195 248 E C 0.555 177.204 176.600 0.082 0.000 1.010 248 E CA 0.978 57.417 56.400 0.065 0.000 0.856 248 E CB 0.052 29.792 29.700 0.066 0.000 0.795 248 E HN 0.124 nan 8.360 nan 0.000 0.504 249 D N 1.120 121.586 120.400 0.110 0.000 2.162 249 D HA 0.011 4.724 4.640 0.122 0.000 0.205 249 D C 2.122 178.581 176.300 0.265 0.000 0.964 249 D CA 0.691 54.807 54.000 0.194 0.000 0.847 249 D CB 0.036 40.988 40.800 0.253 0.000 0.988 249 D HN 0.221 nan 8.370 nan 0.000 0.480 250 L N 0.689 122.037 121.223 0.209 0.000 1.993 250 L HA -0.057 4.356 4.340 0.122 0.000 0.206 250 L C 1.844 178.785 176.870 0.118 0.000 1.074 250 L CA 0.983 55.956 54.840 0.220 0.000 0.746 250 L CB -0.732 41.391 42.059 0.106 0.000 0.896 250 L HN -0.024 nan 8.230 nan 0.000 0.435 251 N N -0.596 118.149 118.700 0.076 0.000 2.405 251 N HA -0.188 4.625 4.740 0.122 0.000 0.189 251 N C 1.361 176.894 175.510 0.039 0.000 1.021 251 N CA 0.514 53.595 53.050 0.051 0.000 0.891 251 N CB -0.226 38.288 38.487 0.045 0.000 0.955 251 N HN 0.371 nan 8.380 nan 0.000 0.443 252 C N 0.950 120.269 119.300 0.032 0.000 2.438 252 C HA -0.024 4.509 4.460 0.122 0.000 0.227 252 C C 2.030 176.983 174.990 -0.062 0.000 2.654 252 C CA -0.448 58.553 59.018 -0.028 0.000 1.700 252 C CB -0.472 27.218 27.740 -0.085 0.000 1.874 252 C HN 0.303 nan 8.230 nan 0.000 0.533 253 I N 2.035 122.510 120.570 -0.158 0.000 3.434 253 I HA 0.049 4.292 4.170 0.122 0.000 0.308 253 I C 0.221 176.267 176.117 -0.119 0.000 1.269 253 I CA 1.103 62.332 61.300 -0.119 0.000 1.265 253 I CB -2.222 35.679 38.000 -0.165 0.000 1.005 253 I HN 0.284 nan 8.210 nan 0.000 0.554 254 I N 2.627 123.136 120.570 -0.102 0.000 2.307 254 I HA 0.149 4.392 4.170 0.122 0.000 0.287 254 I C 0.010 176.127 176.117 0.000 0.000 1.054 254 I CA 0.046 61.302 61.300 -0.072 0.000 1.218 254 I CB 0.085 38.073 38.000 -0.020 0.000 1.398 254 I HN 0.233 nan 8.210 nan 0.000 0.475 255 N N 5.126 123.824 118.700 -0.003 0.000 2.635 255 N HA 0.053 4.866 4.740 0.122 0.000 0.252 255 N C -0.110 175.406 175.510 0.010 0.000 1.589 255 N CA -0.370 52.690 53.050 0.016 0.000 0.828 255 N CB 0.029 38.524 38.487 0.014 0.000 1.403 255 N HN 0.293 nan 8.380 nan 0.000 0.518 256 L N 0.451 121.688 121.223 0.025 0.000 2.627 256 L HA 0.271 4.684 4.340 0.122 0.000 0.232 256 L C 1.056 177.948 176.870 0.036 0.000 1.150 256 L CA 1.161 56.008 54.840 0.012 0.000 0.917 256 L CB -0.956 41.118 42.059 0.026 0.000 1.104 256 L HN 0.733 nan 8.230 nan 0.000 0.445 257 K N -0.732 119.696 120.400 0.047 0.000 4.528 257 K HA -0.277 4.116 4.320 0.122 0.000 0.441 257 K C 1.252 177.901 176.600 0.082 0.000 0.390 257 K CA 1.539 57.857 56.287 0.051 0.000 1.912 257 K CB -1.886 30.635 32.500 0.034 0.000 0.729 257 K HN 0.208 nan 8.250 nan 0.000 0.541 258 A N 1.432 124.321 122.820 0.115 0.000 2.277 258 A HA -0.060 4.333 4.320 0.122 0.000 0.208 258 A C 1.616 179.308 177.584 0.180 0.000 1.202 258 A CA 1.633 53.763 52.037 0.156 0.000 0.762 258 A CB -0.817 18.323 19.000 0.234 0.000 0.770 258 A HN 0.541 nan 8.150 nan 0.000 0.487 259 R N -0.141 120.448 120.500 0.148 0.000 2.237 259 R HA -0.061 4.352 4.340 0.122 0.000 0.219 259 R C 0.999 177.370 176.300 0.118 0.000 1.080 259 R CA 1.344 57.531 56.100 0.145 0.000 0.995 259 R CB -0.561 29.802 30.300 0.104 0.000 0.875 259 R HN 0.349 nan 8.270 nan 0.000 0.462 260 N N 0.570 119.333 118.700 0.105 0.000 2.348 260 N HA -0.224 4.589 4.740 0.122 0.000 0.185 260 N C 1.201 176.760 175.510 0.082 0.000 1.019 260 N CA 1.281 54.375 53.050 0.073 0.000 0.880 260 N CB -0.330 38.198 38.487 0.068 0.000 0.965 260 N HN 0.395 nan 8.380 nan 0.000 0.437 261 Y N 2.093 122.396 120.300 0.006 0.000 2.070 261 Y HA -0.146 4.477 4.550 0.122 0.000 0.279 261 Y C 2.234 178.124 175.900 -0.016 0.000 1.134 261 Y CA 1.429 59.521 58.100 -0.013 0.000 1.113 261 Y CB -0.728 37.710 38.460 -0.037 0.000 0.981 261 Y HN -0.079 nan 8.280 nan 0.000 0.487 262 L N -0.189 120.887 121.223 -0.245 0.000 2.043 262 L HA -0.279 4.134 4.340 0.122 0.000 0.212 262 L C 2.659 179.389 176.870 -0.233 0.000 1.075 262 L CA 1.492 56.133 54.840 -0.331 0.000 0.752 262 L CB -0.908 41.102 42.059 -0.082 0.000 0.891 262 L HN 0.335 nan 8.230 nan 0.000 0.432 263 L N -0.079 121.077 121.223 -0.112 0.000 2.079 263 L HA -0.156 4.257 4.340 0.122 0.000 0.210 263 L C 1.638 178.450 176.870 -0.097 0.000 1.081 263 L CA 1.274 56.069 54.840 -0.075 0.000 0.752 263 L CB -0.362 41.683 42.059 -0.024 0.000 0.896 263 L HN 0.387 nan 8.230 nan 0.000 0.433 264 S N -0.131 115.496 115.700 -0.122 0.000 3.681 264 S HA 0.506 5.049 4.470 0.122 0.000 0.203 264 S C -0.566 173.917 174.600 -0.195 0.000 1.408 264 S CA -0.558 57.577 58.200 -0.109 0.000 0.942 264 S CB 0.291 63.459 63.200 -0.053 0.000 1.437 264 S HN 0.136 nan 8.310 nan 0.000 0.482 265 L N 2.664 123.768 121.223 -0.199 0.000 2.565 265 L HA 0.605 5.018 4.340 0.122 0.000 0.261 265 L C -2.421 174.364 176.870 -0.142 0.000 0.932 265 L CA -1.243 53.455 54.840 -0.236 0.000 0.878 265 L CB 1.730 43.543 42.059 -0.410 0.000 1.333 265 L HN 0.313 nan 8.230 nan 0.000 0.409 266 P HA 0.052 nan 4.420 nan 0.000 0.280 266 P C -0.890 176.388 177.300 -0.036 0.000 1.278 266 P CA -0.192 62.881 63.100 -0.045 0.000 0.787 266 P CB 0.277 31.959 31.700 -0.030 0.000 1.163 267 H N 0.869 119.889 119.070 -0.084 0.000 2.690 267 H HA 0.225 4.854 4.556 0.122 0.000 0.314 267 H C -0.685 174.591 175.328 -0.087 0.000 1.069 267 H CA -0.075 55.921 56.048 -0.086 0.000 1.436 267 H CB 0.484 30.204 29.762 -0.070 0.000 1.462 267 H HN 0.139 nan 8.280 nan 0.000 0.511 268 K N 3.830 123.888 120.400 -0.569 0.000 2.221 268 K HA 0.247 4.640 4.320 0.122 0.000 0.258 268 K C -0.533 175.735 176.600 -0.552 0.000 0.944 268 K CA -0.768 55.273 56.287 -0.409 0.000 0.823 268 K CB 1.179 33.513 32.500 -0.277 0.000 1.113 268 K HN 0.657 nan 8.250 nan 0.000 0.431 269 N N 0.922 119.450 118.700 -0.287 0.000 2.493 269 N HA 0.203 5.016 4.740 0.122 0.000 0.275 269 N C -0.804 174.595 175.510 -0.184 0.000 1.186 269 N CA -0.771 52.169 53.050 -0.183 0.000 0.978 269 N CB 0.762 39.219 38.487 -0.050 0.000 1.184 269 N HN 0.361 nan 8.380 nan 0.000 0.487 270 K N 0.554 120.856 120.400 -0.164 0.000 2.174 270 K HA 0.354 4.747 4.320 0.122 0.000 0.275 270 K C -1.148 175.321 176.600 -0.219 0.000 1.015 270 K CA -0.535 55.629 56.287 -0.206 0.000 0.933 270 K CB 0.648 33.029 32.500 -0.197 0.000 1.025 270 K HN 0.227 nan 8.250 nan 0.000 0.463 271 V N 6.849 126.585 119.914 -0.298 0.000 2.364 271 V HA 0.239 4.432 4.120 0.122 0.000 0.272 271 V C -2.004 173.864 176.094 -0.376 0.000 1.036 271 V CA -1.934 60.192 62.300 -0.289 0.000 0.880 271 V CB 0.964 32.613 31.823 -0.290 0.000 0.991 271 V HN 0.864 nan 8.190 nan 0.000 0.460 272 P HA -0.045 nan 4.420 nan 0.000 0.262 272 P C 0.578 177.802 177.300 -0.127 0.000 1.199 272 P CA 0.223 63.211 63.100 -0.187 0.000 0.763 272 P CB 0.498 32.154 31.700 -0.074 0.000 0.790 273 W N 3.793 125.089 121.300 -0.007 0.000 2.290 273 W HA -0.324 4.410 4.660 0.123 0.000 0.311 273 W C 2.351 178.893 176.519 0.038 0.000 1.238 273 W CA 1.643 59.009 57.345 0.035 0.000 1.255 273 W CB -1.335 28.201 29.460 0.127 0.000 1.145 273 W HN 0.477 nan 8.180 nan 0.000 0.506 274 N N 0.652 119.513 118.700 0.268 0.000 2.205 274 N HA -0.249 4.564 4.740 0.122 0.000 0.186 274 N C 1.761 177.323 175.510 0.087 0.000 1.015 274 N CA 1.852 55.005 53.050 0.172 0.000 0.862 274 N CB -0.671 37.887 38.487 0.118 0.000 0.986 274 N HN 0.181 nan 8.380 nan 0.000 0.429 275 R N 0.275 120.784 120.500 0.016 0.000 2.062 275 R HA 0.067 4.480 4.340 0.122 0.000 0.226 275 R C 2.118 178.354 176.300 -0.107 0.000 1.125 275 R CA 0.789 56.863 56.100 -0.043 0.000 0.966 275 R CB -0.358 29.896 30.300 -0.076 0.000 0.861 275 R HN 0.344 nan 8.270 nan 0.000 0.433 276 L N 0.201 121.293 121.223 -0.220 0.000 2.093 276 L HA -0.057 4.356 4.340 0.122 0.000 0.208 276 L C 0.148 176.687 176.870 -0.552 0.000 1.085 276 L CA 0.981 55.527 54.840 -0.490 0.000 0.755 276 L CB 0.151 41.738 42.059 -0.786 0.000 0.904 276 L HN 0.114 nan 8.230 nan 0.000 0.435 277 F N -0.976 119.021 119.950 0.078 0.000 2.389 277 F HA 0.333 4.934 4.527 0.123 0.000 0.327 277 F C -1.709 174.115 175.800 0.040 0.000 1.204 277 F CA -2.534 55.494 58.000 0.047 0.000 1.209 277 F CB -0.077 38.944 39.000 0.036 0.000 1.460 277 F HN -0.155 nan 8.300 nan 0.000 0.537 278 P HA -0.123 nan 4.420 nan 0.000 0.221 278 P C 0.742 178.104 177.300 0.104 0.000 1.145 278 P CA 1.366 64.525 63.100 0.099 0.000 0.795 278 P CB 0.275 32.011 31.700 0.060 0.000 0.775 279 N N -1.418 117.358 118.700 0.127 0.000 2.204 279 N HA 0.185 4.998 4.740 0.122 0.000 0.219 279 N C 0.131 175.698 175.510 0.095 0.000 1.151 279 N CA -0.051 53.062 53.050 0.104 0.000 0.867 279 N CB 0.653 39.206 38.487 0.110 0.000 1.043 279 N HN 0.030 nan 8.380 nan 0.000 0.516 280 A N 0.760 123.642 122.820 0.104 0.000 2.309 280 A HA 0.158 4.551 4.320 0.122 0.000 0.298 280 A C 0.252 177.853 177.584 0.028 0.000 1.165 280 A CA -0.536 51.523 52.037 0.036 0.000 0.821 280 A CB 0.771 19.763 19.000 -0.013 0.000 1.102 280 A HN 0.108 nan 8.150 nan 0.000 0.500 281 D N 2.176 122.582 120.400 0.009 0.000 2.449 281 D HA 0.002 4.715 4.640 0.122 0.000 0.236 281 D C 0.943 177.234 176.300 -0.014 0.000 1.149 281 D CA 0.454 54.471 54.000 0.027 0.000 0.878 281 D CB 0.893 41.747 40.800 0.089 0.000 1.198 281 D HN 0.405 nan 8.370 nan 0.000 0.446 282 S N 2.888 118.603 115.700 0.025 0.000 2.382 282 S HA -0.144 4.400 4.470 0.122 0.000 0.228 282 S C 1.683 176.283 174.600 -0.001 0.000 1.027 282 S CA 0.765 58.980 58.200 0.025 0.000 0.991 282 S CB 0.084 63.315 63.200 0.050 0.000 0.823 282 S HN 0.488 nan 8.310 nan 0.000 0.469 283 K N 1.947 122.363 120.400 0.027 0.000 2.057 283 K HA 0.149 4.542 4.320 0.122 0.000 0.206 283 K C 2.318 178.737 176.600 -0.301 0.000 1.050 283 K CA 1.250 57.583 56.287 0.076 0.000 0.935 283 K CB -1.014 31.686 32.500 0.333 0.000 0.715 283 K HN 0.355 nan 8.250 nan 0.000 0.439 284 A N 1.520 123.884 122.820 -0.759 0.000 1.902 284 A HA -0.118 4.275 4.320 0.122 0.000 0.217 284 A C 2.368 179.540 177.584 -0.686 0.000 1.181 284 A CA 1.275 52.560 52.037 -1.253 0.000 0.623 284 A CB -0.665 17.721 19.000 -1.024 0.000 0.818 284 A HN 0.182 nan 8.150 nan 0.000 0.443 285 L N -0.515 120.450 121.223 -0.430 0.000 2.017 285 L HA -0.195 4.218 4.340 0.122 0.000 0.208 285 L C 2.529 179.207 176.870 -0.319 0.000 1.073 285 L CA 1.654 56.270 54.840 -0.373 0.000 0.745 285 L CB -0.727 41.268 42.059 -0.107 0.000 0.894 285 L HN 0.425 nan 8.230 nan 0.000 0.432 286 D N 0.646 120.961 120.400 -0.141 0.000 2.116 286 D HA -0.242 4.471 4.640 0.122 0.000 0.193 286 D C 2.099 178.334 176.300 -0.108 0.000 0.998 286 D CA 1.497 55.491 54.000 -0.009 0.000 0.836 286 D CB -0.053 40.838 40.800 0.151 0.000 0.951 286 D HN 0.122 nan 8.370 nan 0.000 0.449 287 L N 0.141 121.144 121.223 -0.367 0.000 2.093 287 L HA -0.034 4.379 4.340 0.122 0.000 0.208 287 L C 2.330 178.971 176.870 -0.381 0.000 1.085 287 L CA 1.179 55.685 54.840 -0.556 0.000 0.755 287 L CB -1.027 40.466 42.059 -0.942 0.000 0.904 287 L HN 0.170 nan 8.230 nan 0.000 0.435 288 L N -0.083 120.850 121.223 -0.482 0.000 1.971 288 L HA -0.279 4.134 4.340 0.122 0.000 0.215 288 L C 2.204 178.808 176.870 -0.444 0.000 1.072 288 L CA 2.408 56.906 54.840 -0.569 0.000 0.758 288 L CB -1.136 40.385 42.059 -0.896 0.000 0.889 288 L HN 0.448 nan 8.230 nan 0.000 0.433 289 D N -0.939 119.236 120.400 -0.376 0.000 2.133 289 D HA -0.229 4.484 4.640 0.122 0.000 0.192 289 D C 2.014 178.378 176.300 0.106 0.000 1.001 289 D CA 1.366 55.418 54.000 0.086 0.000 0.844 289 D CB 0.065 41.039 40.800 0.291 0.000 0.944 289 D HN 0.195 nan 8.370 nan 0.000 0.447 290 K N -0.381 120.037 120.400 0.030 0.000 2.147 290 K HA -0.092 4.301 4.320 0.122 0.000 0.205 290 K C 2.149 178.788 176.600 0.065 0.000 1.049 290 K CA 0.845 57.172 56.287 0.066 0.000 0.936 290 K CB -0.280 32.251 32.500 0.051 0.000 0.722 290 K HN 0.422 nan 8.250 nan 0.000 0.446 291 M N 0.001 119.597 119.600 -0.006 0.000 2.216 291 M HA 0.014 4.567 4.480 0.122 0.000 0.264 291 M C 0.932 177.262 176.300 0.050 0.000 1.080 291 M CA 0.789 56.094 55.300 0.008 0.000 1.153 291 M CB 0.049 32.596 32.600 -0.088 0.000 1.356 291 M HN -0.098 nan 8.290 nan 0.000 0.432 292 L N 2.534 123.734 121.223 -0.038 0.000 2.480 292 L HA 0.147 4.560 4.340 0.122 0.000 0.243 292 L C 0.182 177.233 176.870 0.302 0.000 1.315 292 L CA -0.457 54.325 54.840 -0.096 0.000 1.231 292 L CB -1.087 40.858 42.059 -0.191 0.000 1.444 292 L HN 0.240 nan 8.230 nan 0.000 0.409 293 T N -4.134 110.696 114.554 0.460 0.000 2.829 293 T HA 0.268 4.691 4.350 0.122 0.000 0.280 293 T C 0.722 175.774 174.700 0.586 0.000 0.999 293 T CA -0.642 61.736 62.100 0.463 0.000 0.983 293 T CB 1.766 70.815 68.868 0.301 0.000 0.968 293 T HN 0.143 nan 8.240 nan 0.000 0.446 294 F N 2.734 122.875 119.950 0.317 0.000 2.095 294 F HA 0.011 4.612 4.527 0.122 0.000 0.298 294 F C 1.432 177.250 175.800 0.029 0.000 1.104 294 F CA 1.292 59.373 58.000 0.134 0.000 1.232 294 F CB -0.086 38.954 39.000 0.065 0.000 0.987 294 F HN 0.628 nan 8.300 nan 0.000 0.475 295 N N 2.095 120.893 118.700 0.162 0.000 2.421 295 N HA 0.030 4.843 4.740 0.122 0.000 0.260 295 N C -1.720 173.776 175.510 -0.022 0.000 1.173 295 N CA -1.454 51.591 53.050 -0.008 0.000 0.960 295 N CB 0.626 39.156 38.487 0.073 0.000 1.273 295 N HN 0.086 nan 8.380 nan 0.000 0.497 296 P HA -0.237 nan 4.420 nan 0.000 0.218 296 P C 0.733 178.084 177.300 0.085 0.000 1.154 296 P CA 1.717 64.797 63.100 -0.032 0.000 0.872 296 P CB -0.046 31.588 31.700 -0.111 0.000 0.790 297 H N 0.160 119.240 119.070 0.016 0.000 2.426 297 H HA -0.082 4.546 4.556 0.121 0.000 0.298 297 H C 1.828 177.184 175.328 0.046 0.000 1.107 297 H CA 0.976 57.035 56.048 0.019 0.000 1.298 297 H CB -0.164 29.608 29.762 0.015 0.000 1.377 297 H HN 0.281 nan 8.280 nan 0.000 0.519 298 K N 0.789 121.301 120.400 0.187 0.000 2.404 298 K HA 0.070 4.463 4.320 0.122 0.000 0.194 298 K C 0.587 177.275 176.600 0.147 0.000 1.023 298 K CA -0.190 56.188 56.287 0.153 0.000 1.094 298 K CB 0.452 33.042 32.500 0.149 0.000 0.841 298 K HN 0.060 nan 8.250 nan 0.000 0.523 299 R N 1.636 122.228 120.500 0.154 0.000 2.643 299 R HA 0.134 4.547 4.340 0.122 0.000 0.270 299 R C 0.088 176.465 176.300 0.127 0.000 1.061 299 R CA -0.030 56.166 56.100 0.160 0.000 1.107 299 R CB 0.356 30.766 30.300 0.183 0.000 0.999 299 R HN 0.114 nan 8.270 nan 0.000 0.460 300 I N 2.226 122.864 120.570 0.114 0.000 2.588 300 I HA -0.004 4.239 4.170 0.122 0.000 0.283 300 I C -0.034 176.141 176.117 0.097 0.000 1.119 300 I CA 0.166 61.523 61.300 0.095 0.000 1.419 300 I CB 0.586 38.634 38.000 0.080 0.000 1.394 300 I HN 0.626 nan 8.210 nan 0.000 0.562 301 E N 4.543 124.798 120.200 0.091 0.000 2.314 301 E HA 0.053 4.476 4.350 0.122 0.000 0.262 301 E C 0.698 177.360 176.600 0.103 0.000 1.093 301 E CA -0.408 56.053 56.400 0.102 0.000 0.908 301 E CB 1.745 31.496 29.700 0.085 0.000 1.091 301 E HN 0.580 nan 8.360 nan 0.000 0.425 302 V N 2.029 122.022 119.914 0.131 0.000 2.469 302 V HA -0.289 3.904 4.120 0.122 0.000 0.251 302 V C 1.219 177.365 176.094 0.086 0.000 1.064 302 V CA 2.304 64.662 62.300 0.096 0.000 1.066 302 V CB -0.358 31.520 31.823 0.093 0.000 0.667 302 V HN 0.604 nan 8.190 nan 0.000 0.461 303 E N -0.334 119.924 120.200 0.098 0.000 2.107 303 E HA -0.187 4.236 4.350 0.122 0.000 0.191 303 E C 2.145 178.791 176.600 0.077 0.000 0.982 303 E CA 1.184 57.648 56.400 0.106 0.000 0.809 303 E CB -0.400 29.364 29.700 0.106 0.000 0.756 303 E HN 0.705 nan 8.360 nan 0.000 0.459 304 Q N 0.545 120.383 119.800 0.064 0.000 2.079 304 Q HA -0.043 4.370 4.340 0.122 0.000 0.200 304 Q C 2.260 178.286 176.000 0.043 0.000 0.974 304 Q CA 1.425 57.255 55.803 0.046 0.000 0.840 304 Q CB -0.271 28.504 28.738 0.061 0.000 0.898 304 Q HN 0.346 nan 8.270 nan 0.000 0.430 305 A N 0.961 123.819 122.820 0.062 0.000 1.902 305 A HA -0.145 4.248 4.320 0.122 0.000 0.217 305 A C 2.060 179.688 177.584 0.075 0.000 1.181 305 A CA 1.042 53.122 52.037 0.072 0.000 0.623 305 A CB -0.679 18.350 19.000 0.049 0.000 0.818 305 A HN 0.298 nan 8.150 nan 0.000 0.443 306 L N -0.955 120.305 121.223 0.063 0.000 2.191 306 L HA -0.159 4.254 4.340 0.122 0.000 0.212 306 L C 2.558 179.288 176.870 -0.233 0.000 1.103 306 L CA 0.910 55.817 54.840 0.113 0.000 0.769 306 L CB -0.226 41.987 42.059 0.258 0.000 0.908 306 L HN 0.442 nan 8.230 nan 0.000 0.438 307 A N -2.407 120.149 122.820 -0.441 0.000 2.307 307 A HA -0.015 4.378 4.320 0.122 0.000 0.218 307 A C 0.762 178.157 177.584 -0.316 0.000 1.228 307 A CA -0.240 51.292 52.037 -0.842 0.000 0.857 307 A CB -0.581 18.068 19.000 -0.585 0.000 0.897 307 A HN 0.299 nan 8.150 nan 0.000 0.495 308 H N 0.731 119.698 119.070 -0.171 0.000 2.732 308 H HA 0.122 4.751 4.556 0.122 0.000 0.351 308 H C -1.815 173.509 175.328 -0.006 0.000 1.090 308 H CA -1.269 54.753 56.048 -0.044 0.000 1.431 308 H CB 1.208 30.988 29.762 0.030 0.000 1.447 308 H HN -0.007 nan 8.280 nan 0.000 0.582 309 P HA -0.232 nan 4.420 nan 0.000 0.217 309 P C 1.130 178.530 177.300 0.167 0.000 1.148 309 P CA 1.355 64.399 63.100 -0.095 0.000 0.834 309 P CB -0.197 31.374 31.700 -0.215 0.000 0.783 310 Y N 0.231 120.742 120.300 0.352 0.000 2.128 310 Y HA -0.109 4.514 4.550 0.122 0.000 0.284 310 Y C 1.323 177.321 175.900 0.164 0.000 1.154 310 Y CA 1.372 59.621 58.100 0.248 0.000 1.149 310 Y CB -0.851 37.736 38.460 0.211 0.000 0.976 310 Y HN -0.172 nan 8.280 nan 0.000 0.505 311 L N 1.149 122.457 121.223 0.141 0.000 3.035 311 L HA 0.146 4.559 4.340 0.122 0.000 0.232 311 L C 1.404 178.318 176.870 0.073 0.000 1.341 311 L CA 0.191 55.069 54.840 0.062 0.000 1.177 311 L CB -0.151 42.043 42.059 0.224 0.000 1.555 311 L HN 0.242 nan 8.230 nan 0.000 0.473 312 E N 0.545 120.747 120.200 0.004 0.000 2.340 312 E HA -0.100 4.323 4.350 0.122 0.000 0.194 312 E C 1.748 178.309 176.600 -0.066 0.000 0.996 312 E CA 0.236 56.648 56.400 0.020 0.000 0.869 312 E CB 0.456 30.157 29.700 0.002 0.000 0.835 312 E HN 0.619 nan 8.360 nan 0.000 0.493 313 Q N -0.502 119.158 119.800 -0.234 0.000 2.378 313 Q HA -0.134 4.279 4.340 0.122 0.000 0.205 313 Q C 0.699 176.373 176.000 -0.543 0.000 0.954 313 Q CA 1.096 56.647 55.803 -0.419 0.000 0.901 313 Q CB -0.115 28.256 28.738 -0.612 0.000 0.981 313 Q HN 0.383 nan 8.270 nan 0.000 0.483 314 Y N -0.938 119.206 120.300 -0.259 0.000 2.498 314 Y HA 0.174 4.798 4.550 0.123 0.000 0.259 314 Y C 0.399 176.023 175.900 -0.460 0.000 1.086 314 Y CA -1.253 56.543 58.100 -0.507 0.000 1.287 314 Y CB 0.006 37.860 38.460 -1.009 0.000 1.146 314 Y HN 0.037 nan 8.280 nan 0.000 0.523 315 Y N 3.067 123.266 120.300 -0.167 0.000 2.721 315 Y HA 0.211 4.834 4.550 0.122 0.000 0.329 315 Y C -0.327 175.609 175.900 0.059 0.000 1.211 315 Y CA -0.093 58.029 58.100 0.038 0.000 1.512 315 Y CB 0.163 38.666 38.460 0.073 0.000 1.249 315 Y HN 0.161 nan 8.280 nan 0.000 0.549 316 D N 8.640 128.781 120.400 -0.432 0.000 2.491 316 D HA 0.137 4.850 4.640 0.122 0.000 0.232 316 D C -2.347 173.779 176.300 -0.290 0.000 1.334 316 D CA -1.309 52.446 54.000 -0.409 0.000 0.909 316 D CB 1.030 41.753 40.800 -0.129 0.000 1.513 316 D HN 0.306 nan 8.370 nan 0.000 0.514 317 P HA -0.130 nan 4.420 nan 0.000 0.222 317 P C 0.977 178.258 177.300 -0.031 0.000 1.142 317 P CA 0.683 63.712 63.100 -0.117 0.000 0.788 317 P CB 0.412 32.070 31.700 -0.070 0.000 0.767 318 S N -0.753 114.914 115.700 -0.054 0.000 2.527 318 S HA -0.041 4.502 4.470 0.122 0.000 0.222 318 S C 1.267 175.869 174.600 0.004 0.000 0.985 318 S CA 0.705 58.896 58.200 -0.016 0.000 0.921 318 S CB -0.406 62.779 63.200 -0.025 0.000 0.772 318 S HN 0.156 nan 8.310 nan 0.000 0.529 319 D N 1.260 121.668 120.400 0.014 0.000 2.462 319 D HA 0.143 4.856 4.640 0.122 0.000 0.221 319 D C -0.336 176.007 176.300 0.072 0.000 1.173 319 D CA 0.092 54.116 54.000 0.040 0.000 0.831 319 D CB 0.291 41.127 40.800 0.060 0.000 1.001 319 D HN 0.191 nan 8.370 nan 0.000 0.499 320 E N 1.458 121.707 120.200 0.083 0.000 3.303 320 E HA 0.210 4.633 4.350 0.122 0.000 0.215 320 E C -2.372 174.315 176.600 0.146 0.000 1.181 320 E CA -1.683 54.794 56.400 0.127 0.000 0.998 320 E CB 1.389 31.172 29.700 0.140 0.000 1.312 320 E HN 0.221 nan 8.360 nan 0.000 0.412 321 P HA 0.050 nan 4.420 nan 0.000 0.269 321 P C -0.061 177.419 177.300 0.300 0.000 1.215 321 P CA 0.049 63.261 63.100 0.186 0.000 0.780 321 P CB 0.958 32.737 31.700 0.132 0.000 0.898 322 I N -1.664 119.039 120.570 0.221 0.000 2.947 322 I HA 0.704 4.948 4.170 0.122 0.000 0.314 322 I C 0.092 176.244 176.117 0.057 0.000 1.028 322 I CA -1.805 59.570 61.300 0.124 0.000 1.077 322 I CB 1.479 39.496 38.000 0.029 0.000 1.274 322 I HN 0.228 nan 8.210 nan 0.000 0.485 323 A N 1.944 124.521 122.820 -0.405 0.000 2.546 323 A HA 0.043 4.436 4.320 0.122 0.000 0.243 323 A C 1.081 178.628 177.584 -0.062 0.000 1.063 323 A CA -0.015 51.737 52.037 -0.475 0.000 0.757 323 A CB 0.156 18.784 19.000 -0.621 0.000 0.991 323 A HN 0.883 nan 8.150 nan 0.000 0.503 324 E N 1.253 121.496 120.200 0.071 0.000 2.171 324 E HA -0.019 4.404 4.350 0.122 0.000 0.197 324 E C 0.479 177.103 176.600 0.039 0.000 0.997 324 E CA 1.881 58.327 56.400 0.075 0.000 0.810 324 E CB -0.047 29.716 29.700 0.104 0.000 0.738 324 E HN 0.989 nan 8.360 nan 0.000 0.467 325 A N -0.486 122.354 122.820 0.033 0.000 2.532 325 A HA 0.536 4.929 4.320 0.122 0.000 0.296 325 A C -2.724 174.883 177.584 0.038 0.000 1.058 325 A CA -1.375 50.675 52.037 0.022 0.000 0.729 325 A CB 0.843 19.850 19.000 0.012 0.000 1.285 325 A HN -0.042 nan 8.150 nan 0.000 0.396 326 P HA 0.270 nan 4.420 nan 0.000 0.271 326 P C -0.763 176.612 177.300 0.125 0.000 1.233 326 P CA 0.202 63.348 63.100 0.078 0.000 0.795 326 P CB 0.226 31.956 31.700 0.051 0.000 0.936 327 F N -0.311 119.672 119.950 0.056 0.000 2.443 327 F HA 0.570 5.167 4.527 0.116 0.000 0.335 327 F C 0.605 176.420 175.800 0.025 0.000 1.104 327 F CA -0.066 57.963 58.000 0.047 0.000 1.013 327 F CB 0.710 39.747 39.000 0.062 0.000 1.136 327 F HN 0.180 nan 8.300 nan 0.000 0.470 334 D N 1.829 122.253 120.400 0.040 0.000 3.361 334 D HA 0.183 4.896 4.640 0.122 0.000 0.246 334 D C -0.358 175.962 176.300 0.033 0.000 1.395 334 D CA -0.077 53.947 54.000 0.040 0.000 0.839 334 D CB 0.718 41.544 40.800 0.044 0.000 1.469 334 D HN 0.530 nan 8.370 nan 0.000 0.636 335 D N 0.554 120.973 120.400 0.032 0.000 2.615 335 D HA 0.090 4.803 4.640 0.122 0.000 0.274 335 D C -0.157 176.161 176.300 0.030 0.000 1.512 335 D CA -0.269 53.748 54.000 0.029 0.000 0.803 335 D CB -0.512 40.302 40.800 0.023 0.000 1.182 335 D HN 0.141 nan 8.370 nan 0.000 0.473 336 L N 1.852 123.096 121.223 0.034 0.000 2.483 336 L HA 0.307 4.720 4.340 0.122 0.000 0.275 336 L C -1.788 175.105 176.870 0.038 0.000 1.220 336 L CA -1.153 53.708 54.840 0.035 0.000 0.833 336 L CB -0.561 41.522 42.059 0.039 0.000 1.102 336 L HN -0.071 nan 8.230 nan 0.000 0.490 337 P HA -0.011 nan 4.420 nan 0.000 0.266 337 P C 0.047 177.376 177.300 0.048 0.000 1.195 337 P CA -0.330 62.790 63.100 0.034 0.000 0.768 337 P CB 0.440 32.154 31.700 0.024 0.000 0.838 338 K N 2.988 123.421 120.400 0.055 0.000 2.071 338 K HA -0.265 4.128 4.320 0.122 0.000 0.217 338 K C 1.219 177.878 176.600 0.098 0.000 1.054 338 K CA 2.049 58.385 56.287 0.082 0.000 0.937 338 K CB -0.912 31.637 32.500 0.082 0.000 0.719 338 K HN 0.283 nan 8.250 nan 0.000 0.454 339 E N 0.502 120.743 120.200 0.068 0.000 2.396 339 E HA -0.097 4.327 4.350 0.122 0.000 0.200 339 E C 1.827 178.460 176.600 0.054 0.000 1.023 339 E CA 0.802 57.235 56.400 0.055 0.000 0.857 339 E CB 0.076 29.787 29.700 0.017 0.000 0.775 339 E HN 0.219 nan 8.360 nan 0.000 0.525 340 K N 0.237 120.673 120.400 0.059 0.000 2.211 340 K HA 0.089 4.482 4.320 0.122 0.000 0.201 340 K C 1.724 178.374 176.600 0.083 0.000 1.052 340 K CA 0.449 56.771 56.287 0.058 0.000 0.973 340 K CB 0.078 32.605 32.500 0.046 0.000 0.766 340 K HN 0.206 nan 8.250 nan 0.000 0.466 341 L N 0.792 122.073 121.223 0.098 0.000 2.109 341 L HA -0.070 4.343 4.340 0.122 0.000 0.207 341 L C 2.601 179.574 176.870 0.172 0.000 1.086 341 L CA 1.110 56.020 54.840 0.116 0.000 0.760 341 L CB -0.375 41.745 42.059 0.103 0.000 0.910 341 L HN 0.113 nan 8.230 nan 0.000 0.437 342 K N 0.578 121.106 120.400 0.214 0.000 2.103 342 K HA -0.264 4.129 4.320 0.122 0.000 0.207 342 K C 2.077 178.814 176.600 0.228 0.000 1.048 342 K CA 1.676 58.153 56.287 0.317 0.000 0.930 342 K CB -0.032 32.622 32.500 0.256 0.000 0.716 342 K HN 0.300 nan 8.250 nan 0.000 0.444 343 E N 0.771 121.057 120.200 0.144 0.000 2.058 343 E HA -0.209 4.214 4.350 0.122 0.000 0.194 343 E C 2.018 178.740 176.600 0.203 0.000 0.997 343 E CA 1.345 57.828 56.400 0.137 0.000 0.801 343 E CB -0.093 29.656 29.700 0.082 0.000 0.746 343 E HN 0.383 nan 8.360 nan 0.000 0.450 344 L N 0.580 121.901 121.223 0.163 0.000 2.217 344 L HA -0.083 4.330 4.340 0.122 0.000 0.211 344 L C 2.515 179.488 176.870 0.171 0.000 1.107 344 L CA 0.493 55.420 54.840 0.145 0.000 0.783 344 L CB -0.239 41.885 42.059 0.108 0.000 0.919 344 L HN 0.212 nan 8.230 nan 0.000 0.442 345 I N -1.143 119.559 120.570 0.220 0.000 2.761 345 I HA -0.236 4.007 4.170 0.122 0.000 0.261 345 I C 2.291 178.582 176.117 0.291 0.000 1.198 345 I CA 0.980 62.426 61.300 0.244 0.000 1.482 345 I CB -0.045 38.142 38.000 0.312 0.000 1.100 345 I HN 0.174 nan 8.210 nan 0.000 0.445 346 F N 1.611 121.643 119.950 0.137 0.000 2.179 346 F HA -0.107 4.498 4.527 0.130 0.000 0.292 346 F C 2.447 178.313 175.800 0.110 0.000 1.089 346 F CA 1.502 59.568 58.000 0.108 0.000 1.295 346 F CB -0.155 38.882 39.000 0.063 0.000 1.041 346 F HN -0.050 nan 8.300 nan 0.000 0.487 347 E N -0.022 120.286 120.200 0.179 0.000 2.085 347 E HA -0.224 4.200 4.350 0.122 0.000 0.194 347 E C 2.153 178.771 176.600 0.030 0.000 0.994 347 E CA 1.455 57.902 56.400 0.078 0.000 0.801 347 E CB -0.069 29.700 29.700 0.116 0.000 0.743 347 E HN 0.323 nan 8.360 nan 0.000 0.453 348 E N -0.253 119.988 120.200 0.068 0.000 2.038 348 E HA -0.168 4.255 4.350 0.122 0.000 0.195 348 E C 2.219 178.866 176.600 0.079 0.000 1.000 348 E CA 1.893 58.336 56.400 0.071 0.000 0.803 348 E CB -0.501 29.257 29.700 0.097 0.000 0.750 348 E HN 0.440 nan 8.360 nan 0.000 0.448 349 T N -1.417 113.183 114.554 0.077 0.000 3.160 349 T HA 0.232 4.655 4.350 0.122 0.000 0.257 349 T C 1.740 176.457 174.700 0.027 0.000 1.147 349 T CA 0.696 62.866 62.100 0.117 0.000 1.064 349 T CB 0.076 69.001 68.868 0.094 0.000 0.949 349 T HN 0.116 nan 8.240 nan 0.000 0.526 350 A N 1.644 124.427 122.820 -0.062 0.000 2.067 350 A HA 0.070 4.463 4.320 0.122 0.000 0.219 350 A C 2.471 180.117 177.584 0.104 0.000 1.158 350 A CA 0.856 52.871 52.037 -0.037 0.000 0.661 350 A CB -0.630 18.371 19.000 0.002 0.000 0.801 350 A HN 0.488 nan 8.150 nan 0.000 0.452 351 R N -1.728 118.772 120.500 -0.001 0.000 2.148 351 R HA -0.014 4.399 4.340 0.122 0.000 0.223 351 R C 0.783 176.954 176.300 -0.215 0.000 1.088 351 R CA 0.978 57.003 56.100 -0.126 0.000 0.985 351 R CB -0.192 29.927 30.300 -0.301 0.000 0.880 351 R HN 0.521 nan 8.270 nan 0.000 0.451 352 F N 0.912 120.872 119.950 0.016 0.000 2.811 352 F HA 0.075 4.617 4.527 0.025 0.000 0.301 352 F C 0.877 176.657 175.800 -0.034 0.000 1.151 352 F CA 0.287 58.289 58.000 0.005 0.000 1.412 352 F CB 0.068 39.075 39.000 0.012 0.000 1.113 352 F HN -0.158 nan 8.300 nan 0.000 0.579 353 Q N 0.955 120.770 119.800 0.024 0.000 2.354 353 Q HA 0.188 4.601 4.340 0.122 0.000 0.244 353 Q C -2.155 173.780 176.000 -0.109 0.000 0.969 353 Q CA -2.016 53.696 55.803 -0.152 0.000 0.885 353 Q CB -0.064 28.358 28.738 -0.527 0.000 1.241 353 Q HN -0.004 nan 8.270 nan 0.000 0.461 354 P HA -0.018 nan 4.420 nan 0.000 0.264 354 P C 0.216 177.532 177.300 0.026 0.000 1.193 354 P CA 0.796 63.875 63.100 -0.035 0.000 0.763 354 P CB 0.255 31.929 31.700 -0.044 0.000 0.810 355 G N 1.975 110.819 108.800 0.073 0.000 2.341 355 G HA2 -0.272 3.762 3.960 0.122 0.000 0.292 355 G HA3 -0.272 3.762 3.960 0.122 0.000 0.292 355 G C -0.542 174.515 174.900 0.262 0.000 1.021 355 G CA -0.171 45.001 45.100 0.121 0.000 0.905 355 G HN 0.411 nan 8.290 nan 0.000 0.508 356 Y N 0.064 120.342 120.300 -0.037 0.000 2.402 356 Y HA 0.672 5.291 4.550 0.116 0.000 0.332 356 Y C 0.784 176.644 175.900 -0.067 0.000 0.960 356 Y CA -0.333 57.738 58.100 -0.050 0.000 1.228 356 Y CB 0.685 39.109 38.460 -0.060 0.000 1.120 356 Y HN 0.675 nan 8.280 nan 0.000 0.491 357 R N 0.000 120.459 120.500 -0.068 0.000 2.786 357 R HA 0.000 4.413 4.340 0.122 0.000 0.208 357 R CA 0.000 56.051 56.100 -0.082 0.000 0.921 357 R CB 0.000 30.262 30.300 -0.063 0.000 0.687 357 R HN 0.000 nan 8.270 nan 0.000 0.535