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 1r39_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLXX XTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.636 176.600 0.060 0.000 1.382 4 E CA 0.000 56.422 56.400 0.037 0.000 0.976 4 E CB 0.000 29.718 29.700 0.030 0.000 0.812 5 R N 2.540 123.090 120.500 0.084 0.000 2.370 5 R HA 0.354 4.693 4.340 -0.002 0.000 0.309 5 R C -2.033 174.349 176.300 0.137 0.000 1.059 5 R CA -0.876 55.310 56.100 0.142 0.000 0.981 5 R CB 0.277 30.667 30.300 0.151 0.000 0.972 5 R HN -0.144 nan 8.270 nan 0.000 0.437 6 P HA 0.101 nan 4.420 nan 0.000 0.272 6 P C -0.874 176.479 177.300 0.089 0.000 1.240 6 P CA -0.317 62.782 63.100 -0.000 0.000 0.791 6 P CB 0.703 32.285 31.700 -0.195 0.000 0.978 7 T N 1.715 116.280 114.554 0.017 0.000 2.794 7 T HA 0.340 4.689 4.350 -0.002 0.000 0.296 7 T C -0.133 174.613 174.700 0.078 0.000 0.949 7 T CA 0.214 62.381 62.100 0.112 0.000 1.101 7 T CB -0.392 68.506 68.868 0.050 0.000 0.905 7 T HN 0.075 nan 8.240 nan 0.000 0.516 8 F N 2.827 122.802 119.950 0.042 0.000 2.403 8 F HA 0.588 5.115 4.527 -0.001 0.000 0.326 8 F C 0.020 175.928 175.800 0.179 0.000 1.081 8 F CA -1.095 56.943 58.000 0.063 0.000 1.041 8 F CB 1.011 40.014 39.000 0.005 0.000 1.234 8 F HN 0.549 nan 8.300 nan 0.000 0.503 9 Y N -0.814 119.586 120.300 0.167 0.000 2.504 9 Y HA 0.775 5.324 4.550 -0.001 0.000 0.344 9 Y C -1.102 174.893 175.900 0.157 0.000 1.023 9 Y CA -1.943 56.233 58.100 0.127 0.000 1.020 9 Y CB 1.040 39.541 38.460 0.068 0.000 1.282 9 Y HN 0.545 nan 8.280 nan 0.000 0.454 10 R N 2.843 123.414 120.500 0.119 0.000 2.573 10 R HA 0.698 5.037 4.340 -0.002 0.000 0.272 10 R C -1.042 175.309 176.300 0.086 0.000 1.009 10 R CA -0.968 55.169 56.100 0.062 0.000 1.059 10 R CB 1.697 32.060 30.300 0.106 0.000 1.112 10 R HN 0.933 nan 8.270 nan 0.000 0.517 11 Q N -0.282 119.580 119.800 0.102 0.000 2.721 11 Q HA 0.205 4.544 4.340 -0.002 0.000 0.282 11 Q C -1.778 174.331 176.000 0.182 0.000 0.932 11 Q CA -0.982 54.902 55.803 0.135 0.000 0.816 11 Q CB 1.621 30.434 28.738 0.125 0.000 1.506 11 Q HN 0.627 nan 8.270 nan 0.000 0.399 12 E N 2.423 122.718 120.200 0.159 0.000 2.129 12 E HA 0.527 4.876 4.350 -0.002 0.000 0.268 12 E C -1.511 175.190 176.600 0.168 0.000 0.900 12 E CA -0.610 55.896 56.400 0.176 0.000 0.755 12 E CB 1.084 30.854 29.700 0.118 0.000 1.117 12 E HN 0.571 nan 8.360 nan 0.000 0.410 13 L N 4.929 126.294 121.223 0.237 0.000 2.343 13 L HA 0.403 4.742 4.340 -0.002 0.000 0.278 13 L C -0.175 176.799 176.870 0.174 0.000 0.996 13 L CA -0.974 53.953 54.840 0.144 0.000 0.831 13 L CB 1.465 43.536 42.059 0.020 0.000 1.232 13 L HN 0.701 nan 8.230 nan 0.000 0.413 14 N N 3.068 121.832 118.700 0.107 0.000 2.727 14 N HA -0.273 4.466 4.740 -0.002 0.000 0.251 14 N C 0.768 176.338 175.510 0.099 0.000 1.040 14 N CA 1.447 54.552 53.050 0.092 0.000 0.712 14 N CB -0.377 38.162 38.487 0.087 0.000 0.912 14 N HN 0.891 nan 8.380 nan 0.000 0.545 15 K N -3.767 116.687 120.400 0.089 0.000 3.500 15 K HA -0.235 4.084 4.320 -0.002 0.000 0.313 15 K C 0.313 176.956 176.600 0.072 0.000 1.338 15 K CA 2.181 58.508 56.287 0.067 0.000 0.963 15 K CB -2.315 30.209 32.500 0.038 0.000 1.267 15 K HN 0.568 nan 8.250 nan 0.000 0.448 16 T N 0.063 114.700 114.554 0.138 0.000 2.807 16 T HA 0.717 5.066 4.350 -0.002 0.000 0.279 16 T C 0.267 175.054 174.700 0.146 0.000 0.993 16 T CA -0.414 61.742 62.100 0.093 0.000 0.970 16 T CB 1.319 70.254 68.868 0.113 0.000 0.950 16 T HN 0.395 nan 8.240 nan 0.000 0.441 17 I N 2.852 123.428 120.570 0.009 0.000 2.416 17 I HA 0.274 4.443 4.170 -0.002 0.000 0.288 17 I C -0.733 175.384 176.117 0.000 0.000 1.051 17 I CA -0.323 61.021 61.300 0.073 0.000 1.375 17 I CB 0.640 38.666 38.000 0.043 0.000 1.407 17 I HN 0.542 nan 8.210 nan 0.000 0.516 18 W N 5.439 126.801 121.300 0.104 0.000 2.475 18 W HA 0.464 5.123 4.660 -0.001 0.000 0.317 18 W C -0.020 176.525 176.519 0.043 0.000 1.046 18 W CA -0.506 56.931 57.345 0.154 0.000 1.215 18 W CB 1.139 30.656 29.460 0.094 0.000 1.335 18 W HN 0.361 nan 8.180 nan 0.000 0.471 19 E N 3.288 123.642 120.200 0.256 0.000 2.267 19 E HA 0.472 4.821 4.350 -0.002 0.000 0.248 19 E C -1.088 175.571 176.600 0.099 0.000 0.899 19 E CA -0.496 55.992 56.400 0.147 0.000 0.764 19 E CB 1.012 30.832 29.700 0.200 0.000 1.227 19 E HN 0.365 nan 8.360 nan 0.000 0.421 20 V N 1.094 120.963 119.914 -0.075 0.000 3.102 20 V HA 0.749 4.868 4.120 -0.002 0.000 0.312 20 V C -2.829 172.921 176.094 -0.573 0.000 1.135 20 V CA -2.841 59.249 62.300 -0.350 0.000 1.022 20 V CB 1.812 33.541 31.823 -0.157 0.000 1.056 20 V HN 0.430 nan 8.190 nan 0.000 0.436 21 P HA 0.218 nan 4.420 nan 0.000 0.269 21 P C 0.503 177.654 177.300 -0.248 0.000 1.215 21 P CA 0.096 62.670 63.100 -0.877 0.000 0.780 21 P CB 0.378 31.516 31.700 -0.935 0.000 0.898 22 E N 3.468 123.574 120.200 -0.156 0.000 2.333 22 E HA -0.242 4.108 4.350 -0.002 0.000 0.198 22 E C 1.546 178.013 176.600 -0.221 0.000 1.007 22 E CA 0.587 56.927 56.400 -0.101 0.000 0.845 22 E CB -0.529 29.058 29.700 -0.187 0.000 0.766 22 E HN 0.434 nan 8.360 nan 0.000 0.507 23 R N 0.911 121.166 120.500 -0.408 0.000 2.159 23 R HA -0.141 4.198 4.340 -0.002 0.000 0.237 23 R C -0.058 175.882 176.300 -0.600 0.000 1.131 23 R CA 0.836 56.610 56.100 -0.543 0.000 0.982 23 R CB -0.529 29.358 30.300 -0.689 0.000 0.868 23 R HN 0.139 nan 8.270 nan 0.000 0.453 24 Y N 2.133 122.383 120.300 -0.084 0.000 2.383 24 Y HA 0.318 4.867 4.550 -0.002 0.000 0.344 24 Y C 0.266 176.218 175.900 0.085 0.000 0.986 24 Y CA -0.679 57.412 58.100 -0.015 0.000 1.175 24 Y CB 0.867 39.332 38.460 0.008 0.000 1.152 24 Y HN 0.029 nan 8.280 nan 0.000 0.511 25 Q N 1.552 121.470 119.800 0.196 0.000 2.445 25 Q HA 0.345 4.684 4.340 -0.002 0.000 0.281 25 Q C -0.237 175.896 176.000 0.222 0.000 1.101 25 Q CA -1.006 54.920 55.803 0.205 0.000 0.833 25 Q CB 1.570 30.404 28.738 0.161 0.000 1.416 25 Q HN 0.699 nan 8.270 nan 0.000 0.451 26 N N 0.126 118.927 118.700 0.167 0.000 2.705 26 N HA -0.199 4.540 4.740 -0.002 0.000 0.255 26 N C -0.846 174.705 175.510 0.068 0.000 1.008 26 N CA 0.392 53.507 53.050 0.108 0.000 0.742 26 N CB -1.529 37.016 38.487 0.096 0.000 0.906 26 N HN 0.362 nan 8.380 nan 0.000 0.541 27 L N 0.115 121.361 121.223 0.038 0.000 2.490 27 L HA 0.181 4.521 4.340 -0.002 0.000 0.274 27 L C 0.972 177.768 176.870 -0.122 0.000 1.201 27 L CA 0.791 55.578 54.840 -0.088 0.000 0.869 27 L CB 0.905 42.835 42.059 -0.216 0.000 1.123 27 L HN 0.326 nan 8.230 nan 0.000 0.484 28 S N 4.577 120.189 115.700 -0.146 0.000 2.779 28 S HA 0.577 5.046 4.470 -0.002 0.000 0.293 28 S C -2.697 171.820 174.600 -0.138 0.000 1.150 28 S CA -1.423 56.708 58.200 -0.115 0.000 1.057 28 S CB 1.275 64.443 63.200 -0.054 0.000 1.021 28 S HN 0.275 nan 8.310 nan 0.000 0.485 29 P HA 0.026 nan 4.420 nan 0.000 0.258 29 P C 0.427 177.709 177.300 -0.031 0.000 1.187 29 P CA 0.018 63.069 63.100 -0.082 0.000 0.767 29 P CB 0.471 32.154 31.700 -0.029 0.000 0.770 30 V N 1.455 121.363 119.914 -0.010 0.000 3.085 30 V HA 0.690 4.809 4.120 -0.002 0.000 0.345 30 V C 0.576 176.693 176.094 0.038 0.000 1.397 30 V CA 0.285 62.590 62.300 0.007 0.000 1.165 30 V CB -0.319 31.504 31.823 -0.001 0.000 1.153 30 V HN 0.734 nan 8.190 nan 0.000 0.495 31 G N 0.168 109.001 108.800 0.056 0.000 2.347 31 G HA2 0.461 4.420 3.960 -0.002 0.000 0.341 31 G HA3 0.461 4.420 3.960 -0.002 0.000 0.341 31 G C -0.594 174.363 174.900 0.095 0.000 1.287 31 G CA 0.248 45.392 45.100 0.072 0.000 0.984 31 G HN 1.719 nan 8.290 nan 0.000 0.526 32 S N -2.074 113.655 115.700 0.049 0.000 2.683 32 S HA 1.055 5.524 4.470 -0.002 0.000 0.269 32 S C 0.071 174.463 174.600 -0.348 0.000 1.165 32 S CA 0.403 58.535 58.200 -0.112 0.000 0.840 32 S CB 1.303 64.438 63.200 -0.108 0.000 1.169 32 S HN 2.887 nan 8.310 nan 0.000 0.490 33 G N -0.641 107.686 108.800 -0.789 0.000 2.348 33 G HA2 0.679 4.639 3.960 -0.002 0.000 0.296 33 G HA3 0.679 4.639 3.960 -0.002 0.000 0.296 33 G C 0.497 174.951 174.900 -0.743 0.000 1.258 33 G CA 0.137 44.772 45.100 -0.775 0.000 0.868 33 G HN 1.536 nan 8.290 nan 0.000 0.488 34 A N -1.027 121.520 122.820 -0.454 0.000 2.070 34 A HA 0.147 4.466 4.320 -0.002 0.000 0.220 34 A C 2.006 179.431 177.584 -0.265 0.000 1.159 34 A CA 2.466 54.342 52.037 -0.269 0.000 0.656 34 A CB -0.915 18.012 19.000 -0.121 0.000 0.800 34 A HN 1.265 nan 8.150 nan 0.000 0.453 35 Y N -2.158 118.065 120.300 -0.129 0.000 2.243 35 Y HA 0.431 4.980 4.550 -0.002 0.000 0.293 35 Y C 1.037 176.838 175.900 -0.165 0.000 1.124 35 Y CA -0.100 57.909 58.100 -0.152 0.000 1.159 35 Y CB -0.762 37.626 38.460 -0.120 0.000 1.008 35 Y HN 0.461 nan 8.280 nan 0.000 0.527 36 G N -0.575 107.983 108.800 -0.404 0.000 2.356 36 G HA2 0.267 4.226 3.960 -0.002 0.000 0.300 36 G HA3 0.267 4.226 3.960 -0.002 0.000 0.300 36 G C -1.461 173.341 174.900 -0.162 0.000 1.331 36 G CA -0.618 44.349 45.100 -0.222 0.000 0.905 36 G HN 0.224 nan 8.290 nan 0.000 0.587 37 S N -1.354 114.315 115.700 -0.052 0.000 2.601 37 S HA 0.688 5.157 4.470 -0.002 0.000 0.271 37 S C 0.001 174.832 174.600 0.384 0.000 1.305 37 S CA -0.493 57.801 58.200 0.157 0.000 1.022 37 S CB 1.647 65.002 63.200 0.260 0.000 0.940 37 S HN 1.080 nan 8.310 nan 0.000 0.525 38 V N 1.567 121.718 119.914 0.396 0.000 2.638 38 V HA 0.399 4.518 4.120 -0.002 0.000 0.306 38 V C -0.439 175.737 176.094 0.136 0.000 1.052 38 V CA -0.718 61.785 62.300 0.339 0.000 0.885 38 V CB 1.541 33.498 31.823 0.224 0.000 0.999 38 V HN 1.022 nan 8.190 nan 0.000 0.424 39 C N 3.400 122.667 119.300 -0.055 0.000 2.493 39 C HA 0.898 5.357 4.460 -0.002 0.000 0.326 39 C C 0.712 175.621 174.990 -0.135 0.000 1.200 39 C CA -0.572 58.274 59.018 -0.287 0.000 1.739 39 C CB 1.404 28.674 27.740 -0.784 0.000 2.300 39 C HN 1.024 nan 8.230 nan 0.000 0.500 40 A N 1.903 124.663 122.820 -0.099 0.000 2.303 40 A HA 0.909 5.228 4.320 -0.002 0.000 0.317 40 A C -0.217 177.359 177.584 -0.013 0.000 1.149 40 A CA -0.041 51.980 52.037 -0.028 0.000 0.822 40 A CB 0.649 19.643 19.000 -0.011 0.000 1.131 40 A HN 1.494 nan 8.150 nan 0.000 0.493 41 A N 0.727 123.585 122.820 0.063 0.000 2.594 41 A HA 0.680 4.999 4.320 -0.002 0.000 0.291 41 A C -1.430 176.312 177.584 0.263 0.000 1.105 41 A CA -0.473 51.647 52.037 0.138 0.000 0.694 41 A CB 0.881 19.961 19.000 0.134 0.000 1.291 41 A HN 1.454 nan 8.150 nan 0.000 0.410 42 F N 1.838 121.851 119.950 0.105 0.000 2.391 42 F HA 0.510 5.037 4.527 -0.001 0.000 0.359 42 F C -0.303 175.578 175.800 0.135 0.000 1.122 42 F CA -1.354 56.702 58.000 0.094 0.000 1.120 42 F CB 1.048 40.079 39.000 0.051 0.000 1.142 42 F HN 0.521 nan 8.300 nan 0.000 0.483 43 D N 4.231 124.532 120.400 -0.164 0.000 2.380 43 D HA 0.083 4.722 4.640 -0.002 0.000 0.230 43 D C 1.119 176.989 176.300 -0.717 0.000 1.154 43 D CA -0.024 53.836 54.000 -0.234 0.000 0.859 43 D CB 1.124 41.958 40.800 0.056 0.000 1.045 43 D HN 0.670 nan 8.370 nan 0.000 0.495 44 T N 0.946 115.032 114.554 -0.781 0.000 3.163 44 T HA -0.081 4.268 4.350 -0.002 0.000 0.260 44 T C 1.419 175.874 174.700 -0.408 0.000 1.156 44 T CA 0.696 62.356 62.100 -0.733 0.000 1.072 44 T CB 0.186 68.771 68.868 -0.470 0.000 0.937 44 T HN 0.389 nan 8.240 nan 0.000 0.528 45 K N 1.372 121.566 120.400 -0.343 0.000 2.108 45 K HA -0.034 4.285 4.320 -0.002 0.000 0.204 45 K C 2.510 179.020 176.600 -0.150 0.000 1.036 45 K CA 1.350 57.508 56.287 -0.214 0.000 0.965 45 K CB -0.300 32.084 32.500 -0.193 0.000 0.804 45 K HN 0.419 nan 8.250 nan 0.000 0.454 46 T N -2.922 111.554 114.554 -0.129 0.000 3.023 46 T HA 0.136 4.485 4.350 -0.002 0.000 0.266 46 T C 1.456 176.116 174.700 -0.066 0.000 1.093 46 T CA 0.903 62.958 62.100 -0.075 0.000 1.129 46 T CB -0.026 68.817 68.868 -0.041 0.000 0.899 46 T HN 0.491 nan 8.240 nan 0.000 0.491 47 G N 1.342 110.071 108.800 -0.119 0.000 2.179 47 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.260 47 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.260 47 G C -0.003 175.009 174.900 0.187 0.000 0.977 47 G CA 0.339 45.446 45.100 0.010 0.000 0.641 47 G HN 0.717 nan 8.290 nan 0.000 0.533 48 L N -0.551 120.726 121.223 0.090 0.000 2.431 48 L HA 0.757 5.096 4.340 -0.002 0.000 0.260 48 L C 0.826 177.867 176.870 0.284 0.000 1.098 48 L CA -1.359 53.572 54.840 0.153 0.000 0.800 48 L CB 0.416 42.449 42.059 -0.043 0.000 1.210 48 L HN -0.135 nan 8.230 nan 0.000 0.465 49 R N 1.391 122.082 120.500 0.319 0.000 2.308 49 R HA 0.519 4.858 4.340 -0.002 0.000 0.305 49 R C -0.530 175.939 176.300 0.282 0.000 1.053 49 R CA -0.345 55.926 56.100 0.285 0.000 0.957 49 R CB 1.384 31.799 30.300 0.191 0.000 1.022 49 R HN 0.591 nan 8.270 nan 0.000 0.461 50 V N -1.274 118.769 119.914 0.216 0.000 3.126 50 V HA 0.928 5.047 4.120 -0.002 0.000 0.314 50 V C -0.433 175.713 176.094 0.086 0.000 1.138 50 V CA -1.354 61.053 62.300 0.177 0.000 1.034 50 V CB 2.149 34.077 31.823 0.175 0.000 1.075 50 V HN 0.722 nan 8.190 nan 0.000 0.442 51 A N 1.536 124.387 122.820 0.053 0.000 2.303 51 A HA 0.821 5.140 4.320 -0.002 0.000 0.320 51 A C -0.667 176.925 177.584 0.014 0.000 1.192 51 A CA -0.610 51.439 52.037 0.020 0.000 0.821 51 A CB 1.214 20.216 19.000 0.003 0.000 1.188 51 A HN 1.313 nan 8.150 nan 0.000 0.492 52 V N 3.405 123.338 119.914 0.032 0.000 2.350 52 V HA 0.368 4.487 4.120 -0.002 0.000 0.285 52 V C 0.119 176.393 176.094 0.300 0.000 1.014 52 V CA -0.546 61.815 62.300 0.102 0.000 0.831 52 V CB 1.238 33.113 31.823 0.087 0.000 1.000 52 V HN 0.892 nan 8.190 nan 0.000 0.433 53 K N 4.530 125.055 120.400 0.209 0.000 2.235 53 K HA 0.479 4.798 4.320 -0.002 0.000 0.266 53 K C -0.384 176.222 176.600 0.010 0.000 0.980 53 K CA -0.704 55.694 56.287 0.184 0.000 0.849 53 K CB 1.177 33.711 32.500 0.056 0.000 1.098 53 K HN 0.626 nan 8.250 nan 0.000 0.445 54 K N 6.520 126.817 120.400 -0.172 0.000 2.281 54 K HA 0.229 4.548 4.320 -0.002 0.000 0.272 54 K C -0.669 175.644 176.600 -0.479 0.000 1.048 54 K CA -0.544 55.312 56.287 -0.717 0.000 0.898 54 K CB 0.588 32.343 32.500 -1.241 0.000 1.128 54 K HN 0.604 nan 8.250 nan 0.000 0.460 55 L N 3.925 124.877 121.223 -0.452 0.000 2.410 55 L HA 0.083 4.422 4.340 -0.002 0.000 0.273 55 L C 0.276 176.920 176.870 -0.376 0.000 1.152 55 L CA -0.253 54.386 54.840 -0.334 0.000 0.855 55 L CB 0.971 42.837 42.059 -0.322 0.000 1.129 55 L HN 0.716 nan 8.230 nan 0.000 0.463 56 S N 3.640 119.158 115.700 -0.303 0.000 2.452 56 S HA 0.371 4.840 4.470 -0.002 0.000 0.284 56 S C 0.256 174.693 174.600 -0.272 0.000 1.171 56 S CA -0.931 57.099 58.200 -0.284 0.000 1.064 56 S CB 1.038 64.091 63.200 -0.245 0.000 0.967 56 S HN 0.673 nan 8.310 nan 0.000 0.484 57 R N 1.216 121.565 120.500 -0.251 0.000 3.158 57 R HA -0.111 4.228 4.340 -0.002 0.000 0.244 57 R C -1.830 174.302 176.300 -0.279 0.000 0.900 57 R CA 0.537 56.518 56.100 -0.199 0.000 0.618 57 R CB -1.522 28.719 30.300 -0.099 0.000 1.061 57 R HN 0.653 nan 8.270 nan 0.000 0.471 58 P HA -0.154 nan 4.420 nan 0.000 0.225 58 P C 0.274 177.119 177.300 -0.759 0.000 1.148 58 P CA 1.371 64.004 63.100 -0.778 0.000 0.779 58 P CB 0.130 31.123 31.700 -1.178 0.000 0.780 59 F N -0.788 119.151 119.950 -0.018 0.000 2.805 59 F HA 0.367 4.894 4.527 -0.001 0.000 0.317 59 F C 2.204 178.021 175.800 0.029 0.000 1.146 59 F CA -0.767 57.245 58.000 0.020 0.000 1.265 59 F CB -0.672 38.316 39.000 -0.020 0.000 0.992 59 F HN -0.158 nan 8.300 nan 0.000 0.511 60 Q N 1.209 121.105 119.800 0.161 0.000 2.135 60 Q HA -0.120 4.219 4.340 -0.002 0.000 0.204 60 Q C 0.696 176.698 176.000 0.002 0.000 0.981 60 Q CA 1.623 57.496 55.803 0.117 0.000 0.856 60 Q CB 0.303 29.188 28.738 0.245 0.000 0.902 60 Q HN 0.506 nan 8.270 nan 0.000 0.425 61 S N -2.814 112.832 115.700 -0.089 0.000 2.671 61 S HA 0.305 4.774 4.470 -0.002 0.000 0.277 61 S C 0.728 175.294 174.600 -0.058 0.000 1.165 61 S CA -0.852 57.250 58.200 -0.164 0.000 0.822 61 S CB 0.228 63.175 63.200 -0.422 0.000 1.150 61 S HN 0.192 nan 8.310 nan 0.000 0.479 62 I N 0.834 121.390 120.570 -0.023 0.000 2.163 62 I HA -0.159 4.010 4.170 -0.002 0.000 0.243 62 I C 1.843 177.930 176.117 -0.050 0.000 1.085 62 I CA 1.193 62.524 61.300 0.051 0.000 1.347 62 I CB -0.252 37.803 38.000 0.092 0.000 1.044 62 I HN 0.600 nan 8.210 nan 0.000 0.408 63 I N 0.316 120.834 120.570 -0.086 0.000 2.179 63 I HA -0.312 3.857 4.170 -0.002 0.000 0.242 63 I C 2.463 178.588 176.117 0.014 0.000 1.088 63 I CA 1.945 63.207 61.300 -0.065 0.000 1.357 63 I CB -1.689 36.286 38.000 -0.042 0.000 1.051 63 I HN 0.376 nan 8.210 nan 0.000 0.409 64 H N 0.501 119.538 119.070 -0.055 0.000 2.299 64 H HA -0.057 4.498 4.556 -0.001 0.000 0.302 64 H C 2.289 177.579 175.328 -0.063 0.000 1.078 64 H CA 0.999 57.007 56.048 -0.067 0.000 1.323 64 H CB 0.057 29.779 29.762 -0.067 0.000 1.381 64 H HN 0.329 nan 8.280 nan 0.000 0.498 65 A N 1.427 124.336 122.820 0.149 0.000 1.948 65 A HA -0.268 4.051 4.320 -0.002 0.000 0.220 65 A C 2.196 179.805 177.584 0.041 0.000 1.177 65 A CA 2.019 54.209 52.037 0.256 0.000 0.636 65 A CB -0.485 18.746 19.000 0.385 0.000 0.815 65 A HN 0.344 nan 8.150 nan 0.000 0.449 66 K N -0.981 119.222 120.400 -0.328 0.000 2.062 66 K HA -0.157 4.162 4.320 -0.002 0.000 0.205 66 K C 2.315 178.820 176.600 -0.158 0.000 1.051 66 K CA 1.368 57.264 56.287 -0.651 0.000 0.941 66 K CB -0.126 31.825 32.500 -0.916 0.000 0.719 66 K HN 0.302 nan 8.250 nan 0.000 0.440 67 R N 0.497 120.955 120.500 -0.070 0.000 2.091 67 R HA -0.082 4.257 4.340 -0.002 0.000 0.238 67 R C 1.843 178.150 176.300 0.011 0.000 1.136 67 R CA 2.342 58.440 56.100 -0.004 0.000 0.959 67 R CB -0.864 29.431 30.300 -0.009 0.000 0.856 67 R HN 0.185 nan 8.270 nan 0.000 0.437 68 T N -0.078 114.480 114.554 0.007 0.000 2.708 68 T HA -0.190 4.159 4.350 -0.002 0.000 0.266 68 T C 1.358 176.117 174.700 0.100 0.000 1.037 68 T CA 1.666 63.767 62.100 0.001 0.000 1.146 68 T CB -0.593 68.227 68.868 -0.079 0.000 0.865 68 T HN 0.355 nan 8.240 nan 0.000 0.435 69 Y N 2.266 122.602 120.300 0.059 0.000 2.145 69 Y HA -0.124 4.425 4.550 -0.001 0.000 0.286 69 Y C 2.718 178.596 175.900 -0.037 0.000 1.145 69 Y CA 1.582 59.717 58.100 0.057 0.000 1.148 69 Y CB -0.300 38.218 38.460 0.098 0.000 0.981 69 Y HN -0.021 nan 8.280 nan 0.000 0.507 70 R N 0.565 121.072 120.500 0.011 0.000 2.083 70 R HA -0.252 4.087 4.340 -0.002 0.000 0.237 70 R C 2.345 178.646 176.300 0.001 0.000 1.137 70 R CA 2.127 58.281 56.100 0.090 0.000 0.951 70 R CB -0.522 29.957 30.300 0.299 0.000 0.851 70 R HN 0.608 nan 8.270 nan 0.000 0.434 71 E N 0.118 120.314 120.200 -0.008 0.000 2.072 71 E HA -0.204 4.146 4.350 -0.002 0.000 0.191 71 E C 2.030 178.607 176.600 -0.039 0.000 0.985 71 E CA 1.018 57.411 56.400 -0.011 0.000 0.801 71 E CB -0.097 29.595 29.700 -0.015 0.000 0.750 71 E HN 0.306 nan 8.360 nan 0.000 0.452 72 L N 1.343 122.520 121.223 -0.078 0.000 2.046 72 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 72 L C 2.296 179.105 176.870 -0.100 0.000 1.077 72 L CA 1.635 56.427 54.840 -0.081 0.000 0.747 72 L CB -0.447 41.571 42.059 -0.067 0.000 0.896 72 L HN 0.048 nan 8.230 nan 0.000 0.432 73 R N -0.462 119.901 120.500 -0.229 0.000 2.073 73 R HA -0.100 4.240 4.340 -0.002 0.000 0.234 73 R C 2.321 178.684 176.300 0.106 0.000 1.134 73 R CA 1.678 57.690 56.100 -0.148 0.000 0.952 73 R CB -1.022 29.057 30.300 -0.368 0.000 0.850 73 R HN 0.412 nan 8.270 nan 0.000 0.433 74 L N 0.471 121.710 121.223 0.027 0.000 2.046 74 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 74 L C 2.484 179.327 176.870 -0.046 0.000 1.077 74 L CA 0.998 55.758 54.840 -0.134 0.000 0.747 74 L CB -0.352 41.535 42.059 -0.286 0.000 0.896 74 L HN 0.126 nan 8.230 nan 0.000 0.432 75 L N -0.607 120.636 121.223 0.033 0.000 2.093 75 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 75 L C 2.558 179.507 176.870 0.132 0.000 1.085 75 L CA 1.259 56.157 54.840 0.098 0.000 0.755 75 L CB -0.355 41.744 42.059 0.067 0.000 0.904 75 L HN 0.180 nan 8.230 nan 0.000 0.435 76 K N -1.147 119.335 120.400 0.137 0.000 2.148 76 K HA -0.219 4.100 4.320 -0.002 0.000 0.204 76 K C 2.025 178.756 176.600 0.217 0.000 1.050 76 K CA 1.222 57.634 56.287 0.208 0.000 0.942 76 K CB -0.185 32.440 32.500 0.208 0.000 0.724 76 K HN 0.284 nan 8.250 nan 0.000 0.446 77 H N 0.229 119.383 119.070 0.140 0.000 2.333 77 H HA 0.046 4.601 4.556 -0.002 0.000 0.302 77 H C 0.201 175.642 175.328 0.188 0.000 1.075 77 H CA 0.813 56.958 56.048 0.163 0.000 1.348 77 H CB 0.214 30.084 29.762 0.180 0.000 1.393 77 H HN -0.092 nan 8.280 nan 0.000 0.509 78 M N 2.025 121.759 119.600 0.224 0.000 2.427 78 M HA 0.051 4.530 4.480 -0.002 0.000 0.345 78 M C -0.610 175.796 176.300 0.178 0.000 1.653 78 M CA 0.873 56.343 55.300 0.283 0.000 1.138 78 M CB -0.293 32.476 32.600 0.282 0.000 1.995 78 M HN 0.207 nan 8.290 nan 0.000 0.459 79 K N 3.077 123.560 120.400 0.137 0.000 2.752 79 K HA 0.346 4.665 4.320 -0.002 0.000 0.199 79 K C -0.900 175.558 176.600 -0.237 0.000 1.069 79 K CA -0.366 55.921 56.287 -0.000 0.000 1.033 79 K CB 1.328 33.851 32.500 0.038 0.000 1.229 79 K HN 0.561 nan 8.250 nan 0.000 0.572 80 H N 1.082 119.912 119.070 -0.400 0.000 3.086 80 H HA 0.092 4.647 4.556 -0.002 0.000 0.353 80 H C 0.008 175.190 175.328 -0.244 0.000 1.134 80 H CA -0.317 55.417 56.048 -0.524 0.000 1.248 80 H CB 1.551 30.650 29.762 -1.104 0.000 1.878 80 H HN 0.447 nan 8.280 nan 0.000 0.527 81 E N 2.222 122.213 120.200 -0.348 0.000 2.130 81 E HA -0.201 4.148 4.350 -0.002 0.000 0.196 81 E C 0.323 176.934 176.600 0.018 0.000 0.998 81 E CA 1.678 57.996 56.400 -0.136 0.000 0.806 81 E CB 0.096 29.689 29.700 -0.179 0.000 0.738 81 E HN 0.514 nan 8.360 nan 0.000 0.459 82 N N -0.103 118.728 118.700 0.218 0.000 2.276 82 N HA 0.083 4.822 4.740 -0.002 0.000 0.212 82 N C -1.300 174.237 175.510 0.045 0.000 1.127 82 N CA -0.163 52.950 53.050 0.106 0.000 0.834 82 N CB 1.108 39.628 38.487 0.055 0.000 1.014 82 N HN -0.144 nan 8.380 nan 0.000 0.491 83 V N 1.187 121.148 119.914 0.078 0.000 2.623 83 V HA 0.240 4.359 4.120 -0.002 0.000 0.304 83 V C -0.033 176.123 176.094 0.103 0.000 1.054 83 V CA -1.075 61.279 62.300 0.090 0.000 0.882 83 V CB 2.468 34.394 31.823 0.172 0.000 1.002 83 V HN 0.169 nan 8.190 nan 0.000 0.424 84 I N 4.154 124.763 120.570 0.065 0.000 2.872 84 I HA 0.264 4.433 4.170 -0.002 0.000 0.287 84 I C 0.935 177.141 176.117 0.149 0.000 1.197 84 I CA 0.849 62.189 61.300 0.067 0.000 1.390 84 I CB 0.025 38.014 38.000 -0.018 0.000 1.400 84 I HN 0.819 nan 8.210 nan 0.000 0.544 85 G N 6.880 115.756 108.800 0.128 0.000 2.491 85 G HA2 0.481 4.440 3.960 -0.002 0.000 0.327 85 G HA3 0.481 4.440 3.960 -0.002 0.000 0.327 85 G C -1.165 173.811 174.900 0.127 0.000 1.189 85 G CA -0.856 44.329 45.100 0.141 0.000 0.956 85 G HN 0.536 nan 8.290 nan 0.000 0.491 86 L N 0.621 121.928 121.223 0.139 0.000 2.265 86 L HA 0.392 4.731 4.340 -0.002 0.000 0.288 86 L C 1.008 177.974 176.870 0.161 0.000 1.058 86 L CA -0.186 54.709 54.840 0.093 0.000 0.809 86 L CB 0.978 43.059 42.059 0.037 0.000 1.179 86 L HN 0.514 nan 8.230 nan 0.000 0.429 87 L N 2.798 124.095 121.223 0.123 0.000 2.270 87 L HA 0.232 4.571 4.340 -0.002 0.000 0.210 87 L C -0.064 176.965 176.870 0.266 0.000 1.104 87 L CA 0.469 55.431 54.840 0.204 0.000 0.804 87 L CB 0.036 42.192 42.059 0.163 0.000 0.937 87 L HN 0.681 nan 8.230 nan 0.000 0.450 88 D N -2.131 118.261 120.400 -0.014 0.000 2.728 88 D HA 0.356 4.995 4.640 -0.002 0.000 0.249 88 D C -1.725 174.344 176.300 -0.385 0.000 1.225 88 D CA -0.197 53.701 54.000 -0.170 0.000 0.748 88 D CB 2.203 43.189 40.800 0.310 0.000 1.326 88 D HN -0.281 nan 8.370 nan 0.000 0.426 89 V N 2.826 122.473 119.914 -0.445 0.000 2.851 89 V HA 0.928 5.047 4.120 -0.002 0.000 0.307 89 V C -1.692 174.443 176.094 0.068 0.000 1.129 89 V CA -0.432 61.703 62.300 -0.276 0.000 0.932 89 V CB 1.263 32.880 31.823 -0.342 0.000 1.024 89 V HN 0.590 nan 8.190 nan 0.000 0.426 90 F N 2.352 122.396 119.950 0.156 0.000 2.741 90 F HA 0.916 5.442 4.527 -0.002 0.000 0.313 90 F C -0.820 175.230 175.800 0.417 0.000 1.153 90 F CA -0.443 57.722 58.000 0.275 0.000 0.931 90 F CB 1.660 40.843 39.000 0.305 0.000 1.335 90 F HN 0.629 nan 8.300 nan 0.000 0.460 91 T N 0.985 115.984 114.554 0.742 0.000 2.956 91 T HA 0.486 4.835 4.350 -0.002 0.000 0.312 91 T C -2.468 172.445 174.700 0.356 0.000 1.151 91 T CA -1.580 60.906 62.100 0.643 0.000 1.024 91 T CB 2.017 71.280 68.868 0.658 0.000 1.140 91 T HN 0.574 nan 8.240 nan 0.000 0.473 92 P HA 0.182 nan 4.420 nan 0.000 0.229 92 P C 0.539 177.713 177.300 -0.210 0.000 1.160 92 P CA 0.086 62.930 63.100 -0.427 0.000 0.777 92 P CB -0.181 31.393 31.700 -0.209 0.000 0.814 93 A N 1.047 123.910 122.820 0.073 0.000 2.561 93 A HA 0.010 4.329 4.320 -0.002 0.000 0.234 93 A C 1.267 178.907 177.584 0.094 0.000 1.055 93 A CA 0.161 52.269 52.037 0.118 0.000 0.756 93 A CB -0.110 19.054 19.000 0.274 0.000 0.986 93 A HN 0.093 nan 8.150 nan 0.000 0.505 94 R N 0.406 120.942 120.500 0.059 0.000 2.312 94 R HA 0.140 4.479 4.340 -0.002 0.000 0.205 94 R C 0.112 176.472 176.300 0.100 0.000 0.904 94 R CA 0.844 56.985 56.100 0.067 0.000 1.052 94 R CB 0.125 30.443 30.300 0.030 0.000 1.014 94 R HN 0.872 nan 8.270 nan 0.000 0.503 95 S N -1.451 114.284 115.700 0.057 0.000 2.615 95 S HA 0.139 4.609 4.470 -0.002 0.000 0.269 95 S C 0.188 174.583 174.600 -0.342 0.000 1.161 95 S CA -0.922 57.251 58.200 -0.046 0.000 0.817 95 S CB 1.090 64.267 63.200 -0.039 0.000 1.131 95 S HN -0.006 nan 8.310 nan 0.000 0.467 96 L N 0.990 121.832 121.223 -0.636 0.000 2.191 96 L HA 0.145 4.484 4.340 -0.002 0.000 0.212 96 L C 2.007 178.712 176.870 -0.274 0.000 1.103 96 L CA 2.050 56.420 54.840 -0.783 0.000 0.769 96 L CB -1.140 40.553 42.059 -0.610 0.000 0.908 96 L HN 0.820 nan 8.230 nan 0.000 0.438 97 E N 0.151 120.249 120.200 -0.170 0.000 2.106 97 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 97 E C 2.063 178.637 176.600 -0.044 0.000 0.984 97 E CA 1.611 57.960 56.400 -0.085 0.000 0.806 97 E CB -0.168 29.496 29.700 -0.060 0.000 0.750 97 E HN 0.634 nan 8.360 nan 0.000 0.458 98 E N -0.458 119.726 120.200 -0.026 0.000 2.385 98 E HA -0.001 4.348 4.350 -0.002 0.000 0.194 98 E C -0.118 176.541 176.600 0.098 0.000 1.013 98 E CA -0.362 56.053 56.400 0.025 0.000 0.866 98 E CB 0.014 29.733 29.700 0.031 0.000 0.832 98 E HN 0.110 nan 8.360 nan 0.000 0.500 99 F N 1.964 121.851 119.950 -0.105 0.000 2.593 99 F HA -0.061 4.465 4.527 -0.002 0.000 0.393 99 F C 0.845 176.674 175.800 0.048 0.000 1.037 99 F CA 0.424 58.408 58.000 -0.027 0.000 1.195 99 F CB 0.204 39.102 39.000 -0.170 0.000 1.034 99 F HN -0.102 nan 8.300 nan 0.000 0.552 100 N N 2.327 120.914 118.700 -0.189 0.000 2.271 100 N HA -0.016 4.723 4.740 -0.002 0.000 0.267 100 N C -0.998 174.375 175.510 -0.227 0.000 0.987 100 N CA 0.017 52.953 53.050 -0.190 0.000 0.824 100 N CB 0.336 38.787 38.487 -0.060 0.000 1.775 100 N HN 0.455 nan 8.380 nan 0.000 0.728 101 D N 1.524 121.853 120.400 -0.118 0.000 2.163 101 D HA 0.413 5.052 4.640 -0.002 0.000 0.248 101 D C -0.231 176.055 176.300 -0.023 0.000 1.035 101 D CA -0.151 53.753 54.000 -0.160 0.000 0.872 101 D CB 2.917 43.636 40.800 -0.136 0.000 1.183 101 D HN -0.224 nan 8.370 nan 0.000 0.445 102 V N 2.262 122.054 119.914 -0.203 0.000 2.604 102 V HA 0.365 4.484 4.120 -0.002 0.000 0.305 102 V C -1.088 174.821 176.094 -0.308 0.000 1.043 102 V CA -0.776 61.502 62.300 -0.037 0.000 0.888 102 V CB 1.295 33.121 31.823 0.005 0.000 0.995 102 V HN 0.397 nan 8.190 nan 0.000 0.429 103 Y N 4.186 124.265 120.300 -0.369 0.000 2.376 103 Y HA 0.723 5.272 4.550 -0.002 0.000 0.340 103 Y C -0.195 175.355 175.900 -0.584 0.000 0.965 103 Y CA -0.746 56.992 58.100 -0.603 0.000 1.078 103 Y CB 1.834 39.563 38.460 -1.219 0.000 1.193 103 Y HN 0.414 nan 8.280 nan 0.000 0.452 104 L N 3.754 124.852 121.223 -0.209 0.000 2.346 104 L HA 0.781 5.120 4.340 -0.002 0.000 0.274 104 L C -0.967 175.825 176.870 -0.129 0.000 1.007 104 L CA -1.191 53.543 54.840 -0.178 0.000 0.818 104 L CB 1.821 43.809 42.059 -0.118 0.000 1.284 104 L HN 0.294 nan 8.230 nan 0.000 0.424 105 V N 1.216 121.061 119.914 -0.115 0.000 2.407 105 V HA 0.576 4.695 4.120 -0.002 0.000 0.291 105 V C 0.065 176.160 176.094 0.001 0.000 1.018 105 V CA -0.383 61.881 62.300 -0.060 0.000 0.842 105 V CB 1.817 33.604 31.823 -0.060 0.000 0.996 105 V HN 0.936 nan 8.190 nan 0.000 0.426 106 T N 0.461 115.031 114.554 0.027 0.000 2.916 106 T HA 0.583 4.932 4.350 -0.002 0.000 0.292 106 T C -0.521 174.255 174.700 0.126 0.000 1.064 106 T CA -0.725 61.414 62.100 0.065 0.000 1.011 106 T CB 1.713 70.596 68.868 0.026 0.000 1.152 106 T HN 0.617 nan 8.240 nan 0.000 0.510 107 H N 0.530 119.616 119.070 0.027 0.000 2.707 107 H HA 0.497 5.052 4.556 -0.002 0.000 0.359 107 H C -0.886 174.449 175.328 0.013 0.000 1.113 107 H CA -1.134 54.933 56.048 0.031 0.000 1.422 107 H CB 0.595 30.376 29.762 0.032 0.000 1.443 107 H HN 0.514 nan 8.280 nan 0.000 0.591 108 L N 5.996 127.104 121.223 -0.191 0.000 2.264 108 L HA 0.114 4.453 4.340 -0.002 0.000 0.287 108 L C 0.746 177.316 176.870 -0.500 0.000 1.039 108 L CA -0.147 54.547 54.840 -0.243 0.000 0.829 108 L CB 0.552 42.573 42.059 -0.063 0.000 1.211 108 L HN 0.768 nan 8.230 nan 0.000 0.427 109 M N 2.208 121.563 119.600 -0.408 0.000 2.200 109 M HA 0.163 4.642 4.480 -0.002 0.000 0.265 109 M C 1.450 177.643 176.300 -0.178 0.000 1.066 109 M CA 1.323 56.426 55.300 -0.328 0.000 1.127 109 M CB -0.793 31.677 32.600 -0.216 0.000 1.379 109 M HN 0.827 nan 8.290 nan 0.000 0.420 110 G N -0.715 108.005 108.800 -0.135 0.000 3.038 110 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.197 110 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.197 110 G C -0.164 174.693 174.900 -0.073 0.000 1.925 110 G CA 0.055 45.104 45.100 -0.085 0.000 1.405 110 G HN 0.815 nan 8.290 nan 0.000 0.524 111 A N 0.387 123.161 122.820 -0.076 0.000 2.572 111 A HA 0.708 5.027 4.320 -0.002 0.000 0.295 111 A C -0.660 176.874 177.584 -0.083 0.000 1.072 111 A CA 0.524 52.519 52.037 -0.070 0.000 0.691 111 A CB 1.318 20.285 19.000 -0.055 0.000 1.291 111 A HN 1.180 nan 8.150 nan 0.000 0.404 112 D N 0.221 120.571 120.400 -0.083 0.000 2.411 112 D HA 0.307 4.946 4.640 -0.002 0.000 0.251 112 D C 0.968 177.213 176.300 -0.091 0.000 1.201 112 D CA -0.635 53.306 54.000 -0.098 0.000 0.996 112 D CB 0.364 41.102 40.800 -0.104 0.000 1.101 112 D HN 0.259 nan 8.370 nan 0.000 0.504 113 L N 0.386 121.546 121.223 -0.105 0.000 2.127 113 L HA -0.149 4.190 4.340 -0.002 0.000 0.211 113 L C 1.498 178.328 176.870 -0.066 0.000 1.089 113 L CA 1.725 56.509 54.840 -0.093 0.000 0.757 113 L CB -1.119 40.871 42.059 -0.115 0.000 0.899 113 L HN 0.388 nan 8.230 nan 0.000 0.434 114 N N 0.024 118.685 118.700 -0.064 0.000 2.120 114 N HA -0.187 4.553 4.740 -0.002 0.000 0.188 114 N C 1.532 177.027 175.510 -0.025 0.000 1.024 114 N CA 1.736 54.767 53.050 -0.032 0.000 0.852 114 N CB -0.488 37.983 38.487 -0.027 0.000 1.003 114 N HN 0.595 nan 8.380 nan 0.000 0.424 115 N N 0.345 119.023 118.700 -0.036 0.000 2.331 115 N HA -0.041 4.698 4.740 -0.002 0.000 0.180 115 N C 1.403 176.893 175.510 -0.033 0.000 1.019 115 N CA 0.301 53.332 53.050 -0.030 0.000 0.881 115 N CB 0.065 38.530 38.487 -0.036 0.000 0.972 115 N HN 0.101 nan 8.380 nan 0.000 0.435 116 I N 0.668 121.211 120.570 -0.044 0.000 2.202 116 I HA -0.187 3.982 4.170 -0.002 0.000 0.242 116 I C 2.087 178.180 176.117 -0.041 0.000 1.091 116 I CA 0.916 62.185 61.300 -0.052 0.000 1.368 116 I CB -0.312 37.646 38.000 -0.069 0.000 1.058 116 I HN -0.097 nan 8.210 nan 0.000 0.410 117 V N 0.573 120.470 119.914 -0.028 0.000 2.913 117 V HA -0.224 3.895 4.120 -0.002 0.000 0.260 117 V C 2.399 178.493 176.094 -0.000 0.000 1.098 117 V CA 1.389 63.683 62.300 -0.010 0.000 1.121 117 V CB -0.797 31.028 31.823 0.003 0.000 0.714 117 V HN 0.430 nan 8.190 nan 0.000 0.487 118 K N -0.639 119.760 120.400 -0.003 0.000 2.167 118 K HA -0.116 4.203 4.320 -0.002 0.000 0.203 118 K C 1.992 178.592 176.600 0.000 0.000 1.052 118 K CA 1.585 57.874 56.287 0.004 0.000 0.956 118 K CB -0.123 32.379 32.500 0.003 0.000 0.735 118 K HN 0.510 nan 8.250 nan 0.000 0.451 119 C N 1.390 120.686 119.300 -0.008 0.000 2.495 119 C HA 0.107 4.567 4.460 -0.002 0.000 0.275 119 C C 0.762 175.749 174.990 -0.005 0.000 1.392 119 C CA -0.278 58.736 59.018 -0.008 0.000 1.766 119 C CB -0.458 27.273 27.740 -0.015 0.000 1.933 119 C HN 0.566 nan 8.230 nan 0.000 0.519 120 Q N -0.095 119.701 119.800 -0.007 0.000 2.737 120 Q HA 0.322 4.661 4.340 -0.002 0.000 0.307 120 Q C -1.668 174.340 176.000 0.012 0.000 0.905 120 Q CA -0.712 55.093 55.803 0.003 0.000 0.753 120 Q CB 1.515 30.250 28.738 -0.006 0.000 1.463 120 Q HN 0.209 nan 8.270 nan 0.000 0.455 121 K N 1.480 121.900 120.400 0.034 0.000 2.293 121 K HA 0.465 4.784 4.320 -0.002 0.000 0.267 121 K C -0.856 175.800 176.600 0.094 0.000 1.010 121 K CA -0.467 55.851 56.287 0.052 0.000 0.875 121 K CB 0.754 33.285 32.500 0.051 0.000 1.106 121 K HN 0.571 nan 8.250 nan 0.000 0.450 122 L N 4.503 125.786 121.223 0.099 0.000 2.360 122 L HA 0.151 4.490 4.340 -0.002 0.000 0.276 122 L C 0.981 177.992 176.870 0.235 0.000 1.121 122 L CA -0.476 54.483 54.840 0.198 0.000 0.845 122 L CB 0.841 42.971 42.059 0.119 0.000 1.143 122 L HN 0.788 nan 8.230 nan 0.000 0.452 123 T N -2.224 112.529 114.554 0.332 0.000 2.788 123 T HA 0.024 4.373 4.350 -0.002 0.000 0.287 123 T C 0.772 175.544 174.700 0.120 0.000 1.007 123 T CA -0.540 61.632 62.100 0.119 0.000 1.005 123 T CB 1.195 70.030 68.868 -0.054 0.000 1.012 123 T HN 0.647 nan 8.240 nan 0.000 0.530 124 D N -0.311 120.141 120.400 0.086 0.000 2.178 124 D HA -0.122 4.517 4.640 -0.002 0.000 0.201 124 D C 1.614 177.986 176.300 0.120 0.000 0.980 124 D CA 1.111 55.186 54.000 0.125 0.000 0.842 124 D CB -0.225 40.644 40.800 0.115 0.000 0.948 124 D HN 0.568 nan 8.370 nan 0.000 0.472 125 D N -1.109 119.318 120.400 0.046 0.000 2.178 125 D HA -0.127 4.512 4.640 -0.002 0.000 0.202 125 D C 1.703 178.090 176.300 0.146 0.000 0.974 125 D CA 0.849 54.883 54.000 0.057 0.000 0.841 125 D CB -0.178 40.588 40.800 -0.056 0.000 0.953 125 D HN 0.535 nan 8.370 nan 0.000 0.478 126 H N -0.420 118.738 119.070 0.146 0.000 2.357 126 H HA -0.030 4.525 4.556 -0.001 0.000 0.301 126 H C 2.272 177.694 175.328 0.157 0.000 1.082 126 H CA 0.527 56.670 56.048 0.159 0.000 1.342 126 H CB 0.375 30.203 29.762 0.111 0.000 1.389 126 H HN -0.070 nan 8.280 nan 0.000 0.511 127 V N 0.931 121.008 119.914 0.272 0.000 2.427 127 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 127 V C 2.054 178.306 176.094 0.263 0.000 1.051 127 V CA 1.624 64.061 62.300 0.228 0.000 1.048 127 V CB -0.388 31.565 31.823 0.217 0.000 0.666 127 V HN 0.482 nan 8.190 nan 0.000 0.456 128 Q N -0.957 118.977 119.800 0.222 0.000 2.050 128 Q HA -0.212 4.127 4.340 -0.002 0.000 0.202 128 Q C 2.230 178.390 176.000 0.268 0.000 0.980 128 Q CA 1.940 57.844 55.803 0.168 0.000 0.840 128 Q CB -0.327 28.409 28.738 -0.004 0.000 0.898 128 Q HN 0.599 nan 8.270 nan 0.000 0.424 129 F N 1.394 121.257 119.950 -0.146 0.000 2.134 129 F HA -0.153 4.373 4.527 -0.001 0.000 0.299 129 F C 1.759 177.474 175.800 -0.141 0.000 1.097 129 F CA 1.193 58.912 58.000 -0.468 0.000 1.264 129 F CB -0.221 38.537 39.000 -0.403 0.000 1.001 129 F HN -0.037 nan 8.300 nan 0.000 0.479 130 L N -0.595 120.556 121.223 -0.121 0.000 2.072 130 L HA -0.214 4.125 4.340 -0.002 0.000 0.205 130 L C 2.384 179.159 176.870 -0.159 0.000 1.079 130 L CA 0.558 55.271 54.840 -0.211 0.000 0.752 130 L CB -0.572 41.444 42.059 -0.072 0.000 0.906 130 L HN 0.077 nan 8.230 nan 0.000 0.436 131 I N -1.133 119.446 120.570 0.015 0.000 2.353 131 I HA -0.272 3.898 4.170 -0.002 0.000 0.248 131 I C 2.487 178.480 176.117 -0.207 0.000 1.119 131 I CA 1.355 62.678 61.300 0.039 0.000 1.417 131 I CB -1.087 37.116 38.000 0.338 0.000 1.078 131 I HN 0.253 nan 8.210 nan 0.000 0.421 132 Y N 2.451 122.508 120.300 -0.406 0.000 2.081 132 Y HA -0.311 4.238 4.550 -0.001 0.000 0.280 132 Y C 2.717 178.323 175.900 -0.490 0.000 1.163 132 Y CA 2.036 59.660 58.100 -0.794 0.000 1.135 132 Y CB -0.465 37.686 38.460 -0.516 0.000 0.970 132 Y HN 0.222 nan 8.280 nan 0.000 0.498 133 Q N -0.108 119.368 119.800 -0.540 0.000 2.124 133 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 133 Q C 2.369 178.124 176.000 -0.408 0.000 0.977 133 Q CA 1.983 57.485 55.803 -0.502 0.000 0.850 133 Q CB -0.191 28.259 28.738 -0.480 0.000 0.901 133 Q HN 0.582 nan 8.270 nan 0.000 0.429 134 I N 0.522 120.882 120.570 -0.351 0.000 2.142 134 I HA -0.313 3.856 4.170 -0.002 0.000 0.240 134 I C 2.177 178.114 176.117 -0.301 0.000 1.078 134 I CA 1.191 62.325 61.300 -0.276 0.000 1.343 134 I CB -0.293 37.579 38.000 -0.213 0.000 1.046 134 I HN 0.215 nan 8.210 nan 0.000 0.405 135 L N 0.192 121.202 121.223 -0.356 0.000 2.079 135 L HA -0.234 4.106 4.340 -0.002 0.000 0.210 135 L C 2.775 179.425 176.870 -0.368 0.000 1.081 135 L CA 1.323 55.958 54.840 -0.342 0.000 0.752 135 L CB -0.582 41.252 42.059 -0.377 0.000 0.896 135 L HN 0.236 nan 8.230 nan 0.000 0.433 136 R N 0.241 120.441 120.500 -0.501 0.000 2.083 136 R HA -0.150 4.189 4.340 -0.002 0.000 0.237 136 R C 2.243 178.375 176.300 -0.280 0.000 1.137 136 R CA 1.650 57.527 56.100 -0.371 0.000 0.951 136 R CB -0.504 29.521 30.300 -0.457 0.000 0.851 136 R HN 0.364 nan 8.270 nan 0.000 0.434 137 G N 0.309 108.917 108.800 -0.321 0.000 2.421 137 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.217 137 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.217 137 G C 1.410 176.138 174.900 -0.287 0.000 1.143 137 G CA 0.313 45.157 45.100 -0.426 0.000 0.784 137 G HN 0.234 nan 8.290 nan 0.000 0.541 138 L N -0.039 121.012 121.223 -0.286 0.000 2.109 138 L HA 0.014 4.353 4.340 -0.002 0.000 0.207 138 L C 2.822 179.426 176.870 -0.444 0.000 1.086 138 L CA 1.141 55.737 54.840 -0.406 0.000 0.760 138 L CB -0.239 41.547 42.059 -0.455 0.000 0.910 138 L HN 0.233 nan 8.230 nan 0.000 0.437 139 K N -0.270 119.985 120.400 -0.242 0.000 2.026 139 K HA -0.271 4.048 4.320 -0.002 0.000 0.208 139 K C 2.276 178.866 176.600 -0.016 0.000 1.048 139 K CA 1.734 57.969 56.287 -0.086 0.000 0.929 139 K CB -0.285 32.201 32.500 -0.024 0.000 0.713 139 K HN 0.129 nan 8.250 nan 0.000 0.439 140 Y N 1.627 121.816 120.300 -0.186 0.000 2.070 140 Y HA -0.240 4.309 4.550 -0.002 0.000 0.280 140 Y C 1.966 177.835 175.900 -0.051 0.000 1.148 140 Y CA 1.952 59.972 58.100 -0.133 0.000 1.125 140 Y CB -0.373 37.845 38.460 -0.402 0.000 0.975 140 Y HN 0.014 nan 8.280 nan 0.000 0.492 141 I N -0.219 120.347 120.570 -0.006 0.000 2.151 141 I HA -0.444 3.725 4.170 -0.002 0.000 0.243 141 I C 2.351 178.502 176.117 0.057 0.000 1.080 141 I CA 2.165 63.464 61.300 -0.002 0.000 1.339 141 I CB -0.638 37.426 38.000 0.107 0.000 1.039 141 I HN 0.410 nan 8.210 nan 0.000 0.409 142 H N -0.335 118.709 119.070 -0.043 0.000 2.423 142 H HA -0.106 4.449 4.556 -0.002 0.000 0.297 142 H C 2.510 177.813 175.328 -0.042 0.000 1.075 142 H CA 1.087 57.120 56.048 -0.025 0.000 1.342 142 H CB 0.038 29.806 29.762 0.011 0.000 1.395 142 H HN 0.420 nan 8.280 nan 0.000 0.530 143 S N 0.862 116.598 115.700 0.060 0.000 2.419 143 S HA -0.086 4.383 4.470 -0.002 0.000 0.233 143 S C 2.084 176.671 174.600 -0.022 0.000 1.016 143 S CA 0.733 58.939 58.200 0.010 0.000 0.974 143 S CB -0.070 63.119 63.200 -0.020 0.000 0.786 143 S HN 0.406 nan 8.310 nan 0.000 0.492 144 A N 0.869 123.647 122.820 -0.070 0.000 2.278 144 A HA 0.254 4.573 4.320 -0.002 0.000 0.212 144 A C 0.526 178.099 177.584 -0.019 0.000 1.213 144 A CA 0.271 52.280 52.037 -0.047 0.000 0.840 144 A CB -0.425 18.515 19.000 -0.099 0.000 0.866 144 A HN 0.380 nan 8.150 nan 0.000 0.489 145 D N -1.033 119.362 120.400 -0.007 0.000 2.870 145 D HA -0.148 4.491 4.640 -0.002 0.000 0.228 145 D C -0.350 175.938 176.300 -0.020 0.000 1.147 145 D CA 1.022 55.017 54.000 -0.007 0.000 0.757 145 D CB -1.262 39.544 40.800 0.011 0.000 1.091 145 D HN 0.553 nan 8.370 nan 0.000 0.429 146 I N 0.969 121.509 120.570 -0.051 0.000 2.377 146 I HA 0.350 4.520 4.170 -0.002 0.000 0.293 146 I C 0.816 176.944 176.117 0.018 0.000 0.987 146 I CA -0.709 60.528 61.300 -0.106 0.000 1.185 146 I CB 1.555 39.363 38.000 -0.320 0.000 1.341 146 I HN -0.160 nan 8.210 nan 0.000 0.455 147 I N 5.163 125.748 120.570 0.025 0.000 2.359 147 I HA 0.165 4.334 4.170 -0.002 0.000 0.294 147 I C 1.265 177.481 176.117 0.165 0.000 0.987 147 I CA -0.499 60.869 61.300 0.114 0.000 1.225 147 I CB 1.489 39.552 38.000 0.105 0.000 1.366 147 I HN 0.690 nan 8.210 nan 0.000 0.466 148 H N 6.589 125.777 119.070 0.196 0.000 2.326 148 H HA -0.025 4.530 4.556 -0.001 0.000 0.301 148 H C 1.247 176.647 175.328 0.119 0.000 1.081 148 H CA 2.058 58.239 56.048 0.220 0.000 1.334 148 H CB 0.434 30.316 29.762 0.199 0.000 1.385 148 H HN 0.667 nan 8.280 nan 0.000 0.504 149 R N -1.112 119.545 120.500 0.260 0.000 3.621 149 R HA -0.196 4.144 4.340 -0.002 0.000 0.410 149 R C -0.283 176.090 176.300 0.121 0.000 0.541 149 R CA 1.555 57.708 56.100 0.089 0.000 1.518 149 R CB -1.367 28.907 30.300 -0.043 0.000 2.022 149 R HN 0.396 nan 8.270 nan 0.000 0.356 150 D N 0.088 120.701 120.400 0.354 0.000 2.992 150 D HA 0.192 4.831 4.640 -0.002 0.000 0.372 150 D C -1.202 175.185 176.300 0.146 0.000 1.374 150 D CA -0.405 53.718 54.000 0.205 0.000 0.769 150 D CB 0.439 41.300 40.800 0.101 0.000 1.215 150 D HN 0.015 nan 8.370 nan 0.000 0.473 151 L N 1.504 122.693 121.223 -0.057 0.000 2.455 151 L HA 0.380 4.719 4.340 -0.002 0.000 0.272 151 L C -0.294 176.422 176.870 -0.256 0.000 1.174 151 L CA 0.991 55.584 54.840 -0.411 0.000 0.869 151 L CB 0.069 41.899 42.059 -0.381 0.000 1.130 151 L HN 0.111 nan 8.230 nan 0.000 0.474 152 K N 4.159 124.332 120.400 -0.378 0.000 2.579 152 K HA 0.330 4.649 4.320 -0.002 0.000 0.284 152 K C -2.272 174.022 176.600 -0.510 0.000 0.990 152 K CA -1.349 54.572 56.287 -0.611 0.000 0.880 152 K CB 1.437 33.652 32.500 -0.475 0.000 1.488 152 K HN 0.105 nan 8.250 nan 0.000 0.425 153 P HA -0.222 nan 4.420 nan 0.000 0.217 153 P C 0.923 178.085 177.300 -0.230 0.000 1.148 153 P CA 1.445 64.352 63.100 -0.322 0.000 0.828 153 P CB 0.169 31.723 31.700 -0.243 0.000 0.783 154 S N -2.190 113.374 115.700 -0.226 0.000 2.522 154 S HA -0.002 4.467 4.470 -0.002 0.000 0.227 154 S C 1.429 175.929 174.600 -0.167 0.000 0.986 154 S CA 0.599 58.702 58.200 -0.162 0.000 0.929 154 S CB -0.864 62.256 63.200 -0.133 0.000 0.769 154 S HN 0.072 nan 8.310 nan 0.000 0.529 155 N N 1.207 119.787 118.700 -0.201 0.000 2.276 155 N HA 0.346 5.085 4.740 -0.002 0.000 0.212 155 N C -0.869 174.511 175.510 -0.217 0.000 1.127 155 N CA 0.128 53.061 53.050 -0.194 0.000 0.834 155 N CB 0.365 38.744 38.487 -0.180 0.000 1.014 155 N HN 0.463 nan 8.380 nan 0.000 0.491 156 L N 0.722 121.823 121.223 -0.204 0.000 2.345 156 L HA 0.578 4.917 4.340 -0.002 0.000 0.274 156 L C -0.144 176.631 176.870 -0.158 0.000 0.999 156 L CA -0.842 53.883 54.840 -0.192 0.000 0.849 156 L CB 1.703 43.643 42.059 -0.199 0.000 1.220 156 L HN -0.133 nan 8.230 nan 0.000 0.422 157 A N 3.827 126.557 122.820 -0.149 0.000 2.327 157 A HA 0.818 5.137 4.320 -0.002 0.000 0.283 157 A C -0.256 177.256 177.584 -0.119 0.000 1.127 157 A CA -0.326 51.633 52.037 -0.131 0.000 0.810 157 A CB 0.957 19.877 19.000 -0.134 0.000 1.066 157 A HN 0.429 nan 8.150 nan 0.000 0.492 158 V N 2.318 122.169 119.914 -0.103 0.000 3.040 158 V HA 0.528 4.647 4.120 -0.002 0.000 0.312 158 V C -0.477 175.578 176.094 -0.065 0.000 1.115 158 V CA -0.829 61.419 62.300 -0.086 0.000 0.998 158 V CB 2.222 33.993 31.823 -0.086 0.000 1.042 158 V HN 1.146 nan 8.190 nan 0.000 0.433 159 N N -0.077 118.602 118.700 -0.035 0.000 2.653 159 N HA 0.295 5.034 4.740 -0.002 0.000 0.294 159 N C 0.583 176.096 175.510 0.005 0.000 1.305 159 N CA -0.668 52.372 53.050 -0.016 0.000 0.827 159 N CB 1.033 39.524 38.487 0.007 0.000 1.415 159 N HN 0.713 nan 8.380 nan 0.000 0.546 160 E N -1.139 119.068 120.200 0.012 0.000 2.273 160 E HA -0.198 4.151 4.350 -0.002 0.000 0.198 160 E C -0.269 176.358 176.600 0.045 0.000 1.002 160 E CA 1.342 57.753 56.400 0.019 0.000 0.828 160 E CB -0.087 29.625 29.700 0.020 0.000 0.747 160 E HN 0.528 nan 8.360 nan 0.000 0.491 161 D N -0.764 119.678 120.400 0.070 0.000 2.342 161 D HA 0.014 4.653 4.640 -0.002 0.000 0.221 161 D C 0.307 176.723 176.300 0.194 0.000 1.101 161 D CA 0.174 54.240 54.000 0.110 0.000 0.837 161 D CB 0.304 41.167 40.800 0.105 0.000 0.938 161 D HN 0.206 nan 8.370 nan 0.000 0.508 162 C N 1.855 121.245 119.300 0.150 0.000 4.465 162 C HA -0.180 4.279 4.460 -0.002 0.000 0.274 162 C C 0.452 175.537 174.990 0.159 0.000 1.337 162 C CA 0.056 59.187 59.018 0.187 0.000 1.822 162 C CB -2.203 25.767 27.740 0.384 0.000 1.357 162 C HN 0.360 nan 8.230 nan 0.000 0.753 163 E N 0.365 120.635 120.200 0.117 0.000 2.331 163 E HA 0.550 4.899 4.350 -0.002 0.000 0.272 163 E C -0.033 176.516 176.600 -0.084 0.000 1.036 163 E CA -0.150 56.262 56.400 0.019 0.000 0.864 163 E CB 1.441 31.194 29.700 0.088 0.000 1.035 163 E HN 0.661 nan 8.360 nan 0.000 0.408 164 L N 1.690 122.812 121.223 -0.167 0.000 2.370 164 L HA 0.540 4.879 4.340 -0.002 0.000 0.266 164 L C -1.364 175.430 176.870 -0.127 0.000 1.002 164 L CA -0.692 54.051 54.840 -0.162 0.000 0.818 164 L CB 1.502 43.424 42.059 -0.229 0.000 1.325 164 L HN 0.443 nan 8.230 nan 0.000 0.418 165 K N 4.897 125.228 120.400 -0.116 0.000 2.468 165 K HA 0.499 4.818 4.320 -0.002 0.000 0.252 165 K C -1.333 175.186 176.600 -0.134 0.000 0.932 165 K CA -0.643 55.589 56.287 -0.092 0.000 0.794 165 K CB 2.686 35.154 32.500 -0.054 0.000 1.241 165 K HN 0.512 nan 8.250 nan 0.000 0.428 166 I N 4.329 124.817 120.570 -0.137 0.000 2.416 166 I HA 0.138 4.307 4.170 -0.002 0.000 0.288 166 I C 0.029 175.964 176.117 -0.305 0.000 1.051 166 I CA -0.306 60.871 61.300 -0.203 0.000 1.375 166 I CB 0.296 38.208 38.000 -0.147 0.000 1.407 166 I HN 0.291 nan 8.210 nan 0.000 0.516 167 L N 4.941 125.972 121.223 -0.320 0.000 2.376 167 L HA 0.315 4.654 4.340 -0.002 0.000 0.267 167 L C 0.060 176.623 176.870 -0.510 0.000 1.035 167 L CA -1.142 53.476 54.840 -0.369 0.000 0.800 167 L CB 0.598 42.514 42.059 -0.237 0.000 1.290 167 L HN 0.677 nan 8.230 nan 0.000 0.462 168 D N 0.827 120.963 120.400 -0.440 0.000 8.176 168 D HA -0.237 4.402 4.640 -0.002 0.000 0.129 168 D C -0.388 175.659 176.300 -0.422 0.000 1.240 168 D CA 0.686 54.475 54.000 -0.350 0.000 0.870 168 D CB -0.591 40.082 40.800 -0.213 0.000 1.709 168 D HN 0.098 nan 8.370 nan 0.000 0.979 169 F N 1.055 120.815 119.950 -0.317 0.000 2.472 169 F HA 0.357 4.883 4.527 -0.002 0.000 0.312 169 F C 2.139 177.600 175.800 -0.564 0.000 1.256 169 F CA -0.124 57.340 58.000 -0.893 0.000 1.275 169 F CB 0.017 38.666 39.000 -0.586 0.000 1.228 169 F HN 0.337 nan 8.300 nan 0.000 0.567 170 G N 0.792 109.356 108.800 -0.393 0.000 2.340 170 G HA2 0.397 4.357 3.960 -0.002 0.000 0.245 170 G HA3 0.397 4.357 3.960 -0.002 0.000 0.245 170 G C -0.646 174.220 174.900 -0.057 0.000 1.294 170 G CA -0.431 44.592 45.100 -0.128 0.000 0.896 170 G HN 0.478 nan 8.290 nan 0.000 0.522 176 D N 0.953 121.358 120.400 0.008 0.000 2.277 176 D HA -0.021 4.618 4.640 -0.002 0.000 0.208 176 D C 1.564 177.880 176.300 0.027 0.000 0.962 176 D CA 1.228 55.242 54.000 0.024 0.000 0.865 176 D CB 0.139 40.951 40.800 0.020 0.000 0.939 176 D HN 0.733 nan 8.370 nan 0.000 0.510 177 D N 0.733 121.139 120.400 0.010 0.000 2.172 177 D HA -0.240 4.400 4.640 -0.002 0.000 0.196 177 D C 1.366 177.666 176.300 0.001 0.000 0.999 177 D CA 1.320 55.324 54.000 0.007 0.000 0.856 177 D CB -0.131 40.669 40.800 -0.001 0.000 0.934 177 D HN 0.341 nan 8.370 nan 0.000 0.453 178 E N -1.183 119.011 120.200 -0.010 0.000 2.418 178 E HA 0.010 4.359 4.350 -0.002 0.000 0.197 178 E C 1.519 178.088 176.600 -0.052 0.000 1.026 178 E CA 0.329 56.709 56.400 -0.033 0.000 0.862 178 E CB -0.010 29.669 29.700 -0.036 0.000 0.799 178 E HN 0.438 nan 8.360 nan 0.000 0.518 179 M N 0.648 120.237 119.600 -0.018 0.000 2.356 179 M HA 0.051 4.530 4.480 -0.002 0.000 0.262 179 M C 0.234 176.556 176.300 0.037 0.000 1.097 179 M CA 0.068 55.348 55.300 -0.032 0.000 0.991 179 M CB 0.789 33.388 32.600 -0.001 0.000 1.450 179 M HN -0.053 nan 8.290 nan 0.000 0.495 180 T N -1.451 113.140 114.554 0.062 0.000 2.882 180 T HA 0.730 5.079 4.350 -0.002 0.000 0.287 180 T C 0.600 175.337 174.700 0.063 0.000 0.992 180 T CA 0.146 62.310 62.100 0.106 0.000 1.076 180 T CB 1.647 70.561 68.868 0.076 0.000 0.961 180 T HN 0.541 nan 8.240 nan 0.000 0.490 181 G N 1.582 110.448 108.800 0.111 0.000 2.660 181 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.215 181 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.215 181 G C -0.655 174.357 174.900 0.187 0.000 1.345 181 G CA -0.308 44.876 45.100 0.140 0.000 0.877 181 G HN 1.187 nan 8.290 nan 0.000 0.549 182 Y N 1.487 121.861 120.300 0.123 0.000 2.532 182 Y HA 0.437 4.986 4.550 -0.002 0.000 0.337 182 Y C 1.001 176.942 175.900 0.067 0.000 1.274 182 Y CA 0.182 58.441 58.100 0.266 0.000 1.817 182 Y CB -0.368 38.247 38.460 0.257 0.000 1.769 182 Y HN 1.030 nan 8.280 nan 0.000 0.447 183 V N 1.046 120.683 119.914 -0.463 0.000 2.709 183 V HA 0.741 4.860 4.120 -0.002 0.000 0.308 183 V C 0.654 175.629 176.094 -1.864 0.000 1.062 183 V CA -0.401 61.362 62.300 -0.894 0.000 0.901 183 V CB 1.107 32.673 31.823 -0.429 0.000 1.003 183 V HN 0.475 nan 8.190 nan 0.000 0.425 184 A N 2.802 124.566 122.820 -1.761 0.000 1.972 184 A HA -0.087 4.232 4.320 -0.002 0.000 0.219 184 A C 2.087 179.395 177.584 -0.458 0.000 1.169 184 A CA 2.416 53.705 52.037 -1.247 0.000 0.635 184 A CB -0.977 17.766 19.000 -0.427 0.000 0.810 184 A HN 1.548 nan 8.150 nan 0.000 0.446 185 T N -3.007 111.308 114.554 -0.399 0.000 2.996 185 T HA -0.109 4.240 4.350 -0.002 0.000 0.271 185 T C 1.659 176.280 174.700 -0.131 0.000 1.126 185 T CA 1.464 63.456 62.100 -0.180 0.000 1.103 185 T CB -0.156 68.610 68.868 -0.170 0.000 0.870 185 T HN 0.548 nan 8.240 nan 0.000 0.528 186 R N -1.455 118.895 120.500 -0.250 0.000 2.369 186 R HA 0.157 4.496 4.340 -0.002 0.000 0.210 186 R C 1.300 177.602 176.300 0.003 0.000 0.881 186 R CA -0.188 55.817 56.100 -0.157 0.000 1.031 186 R CB 0.180 30.319 30.300 -0.269 0.000 1.184 186 R HN 0.355 nan 8.270 nan 0.000 0.581 187 W N 0.345 121.570 121.300 -0.126 0.000 2.424 187 W HA -0.128 4.531 4.660 -0.001 0.000 0.264 187 W C 0.607 176.933 176.519 -0.321 0.000 1.229 187 W CA 0.671 57.851 57.345 -0.276 0.000 1.208 187 W CB -0.583 28.574 29.460 -0.504 0.000 1.127 187 W HN 0.175 nan 8.180 nan 0.000 0.588 188 Y N -0.632 119.836 120.300 0.279 0.000 2.485 188 Y HA 0.261 4.810 4.550 -0.002 0.000 0.260 188 Y C 1.052 177.134 175.900 0.303 0.000 1.173 188 Y CA -0.365 57.897 58.100 0.271 0.000 1.252 188 Y CB -0.283 38.265 38.460 0.146 0.000 1.123 188 Y HN -0.364 nan 8.280 nan 0.000 0.524 189 R N 1.231 121.906 120.500 0.293 0.000 2.357 189 R HA 0.557 4.897 4.340 -0.002 0.000 0.296 189 R C 0.255 176.523 176.300 -0.052 0.000 1.052 189 R CA -0.481 55.696 56.100 0.128 0.000 0.988 189 R CB 0.887 31.175 30.300 -0.020 0.000 1.025 189 R HN 0.173 nan 8.270 nan 0.000 0.469 190 A N 5.182 127.859 122.820 -0.240 0.000 2.483 190 A HA 0.110 4.429 4.320 -0.002 0.000 0.238 190 A C -1.287 175.882 177.584 -0.692 0.000 1.070 190 A CA -1.067 50.449 52.037 -0.868 0.000 0.770 190 A CB 0.010 18.737 19.000 -0.455 0.000 1.008 190 A HN 0.591 nan 8.150 nan 0.000 0.497 191 P HA -0.231 nan 4.420 nan 0.000 0.215 191 P C 1.090 177.897 177.300 -0.820 0.000 1.153 191 P CA 1.658 64.294 63.100 -0.774 0.000 0.853 191 P CB -0.010 31.230 31.700 -0.766 0.000 0.788 192 E N 1.286 121.173 120.200 -0.522 0.000 2.209 192 E HA -0.168 4.181 4.350 -0.002 0.000 0.196 192 E C 2.110 178.607 176.600 -0.172 0.000 0.993 192 E CA 1.330 57.606 56.400 -0.208 0.000 0.819 192 E CB -1.061 28.705 29.700 0.110 0.000 0.745 192 E HN 0.436 nan 8.360 nan 0.000 0.477 193 I N -2.923 117.531 120.570 -0.193 0.000 3.081 193 I HA 0.106 4.275 4.170 -0.002 0.000 0.274 193 I C 2.748 178.766 176.117 -0.165 0.000 1.178 193 I CA 0.201 61.444 61.300 -0.095 0.000 1.460 193 I CB -0.312 37.607 38.000 -0.135 0.000 1.137 193 I HN -0.078 nan 8.210 nan 0.000 0.443 194 M N 1.497 120.942 119.600 -0.259 0.000 2.149 194 M HA -0.076 4.403 4.480 -0.002 0.000 0.261 194 M C 1.347 177.566 176.300 -0.134 0.000 1.064 194 M CA 1.951 57.134 55.300 -0.195 0.000 1.102 194 M CB 0.085 32.520 32.600 -0.276 0.000 1.369 194 M HN 0.330 nan 8.290 nan 0.000 0.408 195 L N 0.327 121.319 121.223 -0.385 0.000 2.818 195 L HA 0.179 4.518 4.340 -0.002 0.000 0.243 195 L C -0.103 176.634 176.870 -0.221 0.000 1.185 195 L CA -0.387 54.229 54.840 -0.372 0.000 0.988 195 L CB -0.187 41.444 42.059 -0.713 0.000 1.292 195 L HN 0.344 nan 8.230 nan 0.000 0.519 196 N N -0.431 118.194 118.700 -0.124 0.000 2.714 196 N HA -0.245 4.495 4.740 -0.002 0.000 0.252 196 N C 0.384 175.982 175.510 0.147 0.000 1.014 196 N CA 0.718 53.784 53.050 0.026 0.000 0.735 196 N CB -1.058 37.451 38.487 0.038 0.000 0.924 196 N HN 0.492 nan 8.380 nan 0.000 0.540 197 W N -0.089 121.197 121.300 -0.023 0.000 2.518 197 W HA 0.181 4.840 4.660 -0.002 0.000 0.273 197 W C 1.706 178.175 176.519 -0.082 0.000 1.247 197 W CA 0.553 57.872 57.345 -0.043 0.000 1.288 197 W CB -0.200 29.239 29.460 -0.035 0.000 1.107 197 W HN 0.372 nan 8.180 nan 0.000 0.586 198 M N -2.545 117.140 119.600 0.141 0.000 3.084 198 M HA 0.326 4.805 4.480 -0.002 0.000 0.273 198 M C -0.802 175.429 176.300 -0.115 0.000 1.242 198 M CA -0.871 54.399 55.300 -0.051 0.000 0.819 198 M CB 1.808 34.432 32.600 0.040 0.000 1.625 198 M HN -0.317 nan 8.290 nan 0.000 0.493 199 H N 1.655 120.709 119.070 -0.027 0.000 2.886 199 H HA 0.266 4.821 4.556 -0.002 0.000 0.329 199 H C -1.303 173.953 175.328 -0.121 0.000 1.044 199 H CA 0.555 56.492 56.048 -0.186 0.000 1.456 199 H CB -0.014 29.641 29.762 -0.178 0.000 1.464 199 H HN 0.576 nan 8.280 nan 0.000 0.573 200 Y N 1.576 121.947 120.300 0.117 0.000 2.304 200 Y HA 0.232 4.781 4.550 -0.002 0.000 0.328 200 Y C 0.573 176.505 175.900 0.054 0.000 1.123 200 Y CA -1.191 56.948 58.100 0.066 0.000 1.218 200 Y CB 0.448 38.932 38.460 0.039 0.000 1.207 200 Y HN 0.520 nan 8.280 nan 0.000 0.495 201 N N 2.227 121.033 118.700 0.177 0.000 2.619 201 N HA 0.115 4.854 4.740 -0.002 0.000 0.294 201 N C 0.469 176.019 175.510 0.066 0.000 1.279 201 N CA -0.824 52.276 53.050 0.084 0.000 0.867 201 N CB 0.759 39.270 38.487 0.039 0.000 1.329 201 N HN 0.891 nan 8.380 nan 0.000 0.557 202 Q N -1.078 118.681 119.800 -0.069 0.000 2.376 202 Q HA -0.154 4.185 4.340 -0.002 0.000 0.211 202 Q C 1.021 176.992 176.000 -0.049 0.000 0.986 202 Q CA 2.068 57.725 55.803 -0.243 0.000 0.886 202 Q CB -0.960 27.290 28.738 -0.813 0.000 0.927 202 Q HN 0.817 nan 8.270 nan 0.000 0.457 203 T N -1.986 112.597 114.554 0.047 0.000 2.977 203 T HA -0.040 4.309 4.350 -0.002 0.000 0.271 203 T C 1.833 176.652 174.700 0.199 0.000 1.105 203 T CA 0.832 63.015 62.100 0.139 0.000 1.116 203 T CB -0.367 68.581 68.868 0.132 0.000 0.878 203 T HN 0.143 nan 8.240 nan 0.000 0.509 204 V N 2.317 122.335 119.914 0.172 0.000 2.407 204 V HA -0.163 3.956 4.120 -0.002 0.000 0.248 204 V C 2.510 178.750 176.094 0.244 0.000 1.055 204 V CA 2.012 64.422 62.300 0.184 0.000 1.049 204 V CB -0.582 31.316 31.823 0.125 0.000 0.662 204 V HN 0.490 nan 8.190 nan 0.000 0.455 205 D N -0.116 120.430 120.400 0.243 0.000 2.144 205 D HA -0.090 4.549 4.640 -0.002 0.000 0.200 205 D C 2.128 178.563 176.300 0.224 0.000 0.978 205 D CA 0.942 55.089 54.000 0.244 0.000 0.833 205 D CB -0.111 40.883 40.800 0.324 0.000 0.961 205 D HN 0.273 nan 8.370 nan 0.000 0.470 206 I N 0.597 121.319 120.570 0.252 0.000 2.286 206 I HA -0.228 3.941 4.170 -0.002 0.000 0.248 206 I C 2.343 178.587 176.117 0.211 0.000 1.115 206 I CA 0.748 62.167 61.300 0.199 0.000 1.392 206 I CB -0.977 37.144 38.000 0.202 0.000 1.065 206 I HN 0.289 nan 8.210 nan 0.000 0.418 207 W N 2.067 123.438 121.300 0.119 0.000 2.358 207 W HA -0.201 4.458 4.660 -0.001 0.000 0.303 207 W C 2.479 179.086 176.519 0.147 0.000 1.208 207 W CA 1.673 59.098 57.345 0.134 0.000 1.274 207 W CB -0.299 29.235 29.460 0.124 0.000 1.138 207 W HN 0.096 nan 8.180 nan 0.000 0.515 208 S N 0.806 116.708 115.700 0.337 0.000 2.382 208 S HA -0.182 4.287 4.470 -0.002 0.000 0.228 208 S C 1.880 176.546 174.600 0.111 0.000 1.027 208 S CA 1.624 59.980 58.200 0.259 0.000 0.991 208 S CB -0.701 62.615 63.200 0.193 0.000 0.823 208 S HN 0.118 nan 8.310 nan 0.000 0.469 209 V N 1.740 121.683 119.914 0.050 0.000 2.343 209 V HA -0.152 3.967 4.120 -0.002 0.000 0.247 209 V C 2.640 178.714 176.094 -0.034 0.000 1.051 209 V CA 1.943 64.242 62.300 -0.003 0.000 1.036 209 V CB -1.525 30.296 31.823 -0.004 0.000 0.654 209 V HN 0.585 nan 8.190 nan 0.000 0.451 210 G N -1.096 107.651 108.800 -0.089 0.000 2.440 210 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.218 210 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.218 210 G C 1.749 176.535 174.900 -0.190 0.000 1.154 210 G CA 1.352 46.347 45.100 -0.174 0.000 0.767 210 G HN 0.537 nan 8.290 nan 0.000 0.552 211 C N 0.244 119.442 119.300 -0.170 0.000 2.413 211 C HA 0.020 4.479 4.460 -0.002 0.000 0.276 211 C C 2.836 177.855 174.990 0.048 0.000 1.248 211 C CA 0.537 59.500 59.018 -0.091 0.000 1.742 211 C CB -0.990 26.789 27.740 0.065 0.000 2.017 211 C HN 0.473 nan 8.230 nan 0.000 0.481 212 I N 0.324 120.972 120.570 0.129 0.000 2.202 212 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 212 I C 2.658 178.787 176.117 0.021 0.000 1.091 212 I CA 1.672 63.038 61.300 0.110 0.000 1.368 212 I CB -0.435 37.569 38.000 0.006 0.000 1.058 212 I HN 0.363 nan 8.210 nan 0.000 0.410 213 M N 0.706 120.291 119.600 -0.025 0.000 2.159 213 M HA -0.202 4.277 4.480 -0.002 0.000 0.263 213 M C 2.379 178.616 176.300 -0.104 0.000 1.063 213 M CA 2.098 57.371 55.300 -0.045 0.000 1.110 213 M CB -0.121 32.444 32.600 -0.059 0.000 1.374 213 M HN 0.249 nan 8.290 nan 0.000 0.411 214 A N 0.252 122.974 122.820 -0.164 0.000 1.883 214 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 214 A C 1.962 179.521 177.584 -0.042 0.000 1.186 214 A CA 2.142 54.065 52.037 -0.189 0.000 0.624 214 A CB -0.976 17.921 19.000 -0.171 0.000 0.822 214 A HN 0.736 nan 8.150 nan 0.000 0.444 215 E N -0.192 119.990 120.200 -0.030 0.000 2.077 215 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 215 E C 1.894 178.506 176.600 0.020 0.000 0.989 215 E CA 1.093 57.494 56.400 0.002 0.000 0.800 215 E CB -0.226 29.506 29.700 0.053 0.000 0.746 215 E HN 0.620 nan 8.360 nan 0.000 0.452 216 L N 0.520 121.756 121.223 0.022 0.000 2.191 216 L HA -0.164 4.175 4.340 -0.002 0.000 0.212 216 L C 2.398 179.292 176.870 0.040 0.000 1.103 216 L CA 0.633 55.493 54.840 0.033 0.000 0.769 216 L CB -0.209 41.874 42.059 0.039 0.000 0.908 216 L HN 0.267 nan 8.230 nan 0.000 0.438 217 L N -0.891 120.346 121.223 0.022 0.000 2.131 217 L HA -0.095 4.244 4.340 -0.002 0.000 0.206 217 L C 2.562 179.464 176.870 0.052 0.000 1.087 217 L CA 1.624 56.483 54.840 0.032 0.000 0.767 217 L CB -0.511 41.535 42.059 -0.020 0.000 0.917 217 L HN 0.400 nan 8.230 nan 0.000 0.441 218 T N -4.956 109.630 114.554 0.053 0.000 3.014 218 T HA 0.235 4.584 4.350 -0.002 0.000 0.250 218 T C 1.500 176.208 174.700 0.014 0.000 1.060 218 T CA 0.530 62.655 62.100 0.041 0.000 1.040 218 T CB 0.772 69.660 68.868 0.034 0.000 0.971 218 T HN 0.378 nan 8.240 nan 0.000 0.497 219 G N 1.928 110.738 108.800 0.016 0.000 2.179 219 G HA2 -0.204 3.756 3.960 -0.002 0.000 0.260 219 G HA3 -0.204 3.756 3.960 -0.002 0.000 0.260 219 G C 0.042 174.939 174.900 -0.004 0.000 0.977 219 G CA -0.075 45.032 45.100 0.012 0.000 0.641 219 G HN 0.677 nan 8.290 nan 0.000 0.533 220 R N 0.192 120.676 120.500 -0.028 0.000 2.750 220 R HA 0.568 4.907 4.340 -0.002 0.000 0.281 220 R C -0.169 176.062 176.300 -0.114 0.000 0.972 220 R CA -0.488 55.570 56.100 -0.070 0.000 0.912 220 R CB 0.734 30.976 30.300 -0.097 0.000 1.187 220 R HN 0.134 nan 8.270 nan 0.000 0.464 221 T N 2.715 117.164 114.554 -0.175 0.000 2.888 221 T HA 0.003 4.352 4.350 -0.002 0.000 0.301 221 T C 1.598 176.069 174.700 -0.381 0.000 1.001 221 T CA -0.221 61.707 62.100 -0.286 0.000 1.147 221 T CB 0.577 69.137 68.868 -0.514 0.000 0.931 221 T HN 0.361 nan 8.240 nan 0.000 0.541 222 L N 2.786 123.736 121.223 -0.455 0.000 2.056 222 L HA 0.185 4.524 4.340 -0.002 0.000 0.207 222 L C 0.286 176.618 176.870 -0.897 0.000 1.078 222 L CA 1.798 56.204 54.840 -0.723 0.000 0.749 222 L CB -0.153 41.354 42.059 -0.919 0.000 0.901 222 L HN 0.622 nan 8.230 nan 0.000 0.433 223 F N 0.945 120.717 119.950 -0.296 0.000 2.531 223 F HA 0.392 4.918 4.527 -0.002 0.000 0.333 223 F C -2.085 173.372 175.800 -0.572 0.000 1.292 223 F CA -2.752 55.080 58.000 -0.281 0.000 1.184 223 F CB 0.101 39.046 39.000 -0.092 0.000 1.426 223 F HN 0.019 nan 8.300 nan 0.000 0.559 224 P HA 0.120 nan 4.420 nan 0.000 0.230 224 P C 0.606 177.634 177.300 -0.454 0.000 1.791 224 P CA 0.278 62.585 63.100 -1.321 0.000 1.020 224 P CB 0.279 31.355 31.700 -1.039 0.000 1.977 225 G N 1.557 110.265 108.800 -0.154 0.000 2.441 225 G HA2 0.166 4.125 3.960 -0.002 0.000 0.243 225 G HA3 0.166 4.125 3.960 -0.002 0.000 0.243 225 G C 1.244 176.379 174.900 0.392 0.000 1.281 225 G CA -0.169 45.031 45.100 0.166 0.000 0.854 225 G HN 0.347 nan 8.290 nan 0.000 0.560 226 T N -1.538 113.221 114.554 0.343 0.000 3.085 226 T HA 0.143 4.493 4.350 -0.002 0.000 0.263 226 T C 0.481 175.343 174.700 0.270 0.000 1.127 226 T CA 1.014 63.338 62.100 0.374 0.000 1.103 226 T CB -0.366 68.624 68.868 0.202 0.000 0.921 226 T HN 0.799 nan 8.240 nan 0.000 0.510 227 D N -1.879 118.654 120.400 0.220 0.000 2.769 227 D HA 0.197 4.836 4.640 -0.002 0.000 0.309 227 D C 0.022 176.431 176.300 0.182 0.000 1.315 227 D CA -0.837 53.285 54.000 0.204 0.000 0.780 227 D CB 0.024 40.927 40.800 0.173 0.000 1.312 227 D HN -0.082 nan 8.370 nan 0.000 0.437 228 H N -0.508 118.577 119.070 0.024 0.000 2.352 228 H HA 0.008 4.563 4.556 -0.002 0.000 0.299 228 H C 1.579 176.897 175.328 -0.018 0.000 1.097 228 H CA 1.665 57.702 56.048 -0.018 0.000 1.311 228 H CB -0.104 29.620 29.762 -0.063 0.000 1.377 228 H HN 0.322 nan 8.280 nan 0.000 0.504 229 I N 0.283 120.934 120.570 0.134 0.000 2.286 229 I HA -0.163 4.006 4.170 -0.002 0.000 0.245 229 I C 2.049 178.228 176.117 0.103 0.000 1.104 229 I CA 1.231 62.590 61.300 0.097 0.000 1.397 229 I CB -0.925 37.110 38.000 0.057 0.000 1.072 229 I HN 0.258 nan 8.210 nan 0.000 0.417 230 D N 0.526 120.987 120.400 0.101 0.000 2.117 230 D HA -0.252 4.387 4.640 -0.002 0.000 0.197 230 D C 2.246 178.592 176.300 0.078 0.000 0.987 230 D CA 1.309 55.366 54.000 0.094 0.000 0.829 230 D CB 0.045 40.910 40.800 0.108 0.000 0.961 230 D HN 0.293 nan 8.370 nan 0.000 0.460 231 Q N -0.740 119.103 119.800 0.071 0.000 2.084 231 Q HA -0.153 4.186 4.340 -0.002 0.000 0.202 231 Q C 2.182 178.154 176.000 -0.046 0.000 0.978 231 Q CA 1.055 56.875 55.803 0.030 0.000 0.844 231 Q CB -0.213 28.541 28.738 0.027 0.000 0.898 231 Q HN 0.359 nan 8.270 nan 0.000 0.426 232 L N 1.054 122.259 121.223 -0.030 0.000 2.079 232 L HA -0.202 4.138 4.340 -0.002 0.000 0.210 232 L C 1.774 178.645 176.870 0.001 0.000 1.081 232 L CA 1.893 56.707 54.840 -0.044 0.000 0.752 232 L CB -0.218 41.866 42.059 0.041 0.000 0.896 232 L HN 0.064 nan 8.230 nan 0.000 0.433 233 K N -0.807 119.622 120.400 0.048 0.000 2.097 233 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 233 K C 2.039 178.665 176.600 0.043 0.000 1.050 233 K CA 1.457 57.778 56.287 0.057 0.000 0.938 233 K CB -0.257 32.287 32.500 0.073 0.000 0.718 233 K HN 0.352 nan 8.250 nan 0.000 0.442 234 L N 0.694 121.941 121.223 0.041 0.000 2.093 234 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 234 L C 2.282 179.201 176.870 0.082 0.000 1.085 234 L CA 1.052 55.954 54.840 0.103 0.000 0.755 234 L CB -0.408 41.759 42.059 0.179 0.000 0.904 234 L HN 0.147 nan 8.230 nan 0.000 0.435 235 I N -0.273 120.178 120.570 -0.198 0.000 2.133 235 I HA -0.289 3.880 4.170 -0.002 0.000 0.238 235 I C 2.415 178.532 176.117 0.000 0.000 1.074 235 I CA 1.286 62.355 61.300 -0.386 0.000 1.342 235 I CB -0.287 37.406 38.000 -0.512 0.000 1.053 235 I HN 0.170 nan 8.210 nan 0.000 0.404 236 L N 0.334 121.571 121.223 0.023 0.000 2.127 236 L HA -0.236 4.103 4.340 -0.002 0.000 0.211 236 L C 2.741 179.668 176.870 0.095 0.000 1.089 236 L CA 1.304 56.192 54.840 0.081 0.000 0.757 236 L CB -0.674 41.427 42.059 0.070 0.000 0.899 236 L HN 0.283 nan 8.230 nan 0.000 0.434 237 R N 0.264 120.815 120.500 0.085 0.000 2.096 237 R HA -0.196 4.144 4.340 -0.002 0.000 0.235 237 R C 2.297 178.662 176.300 0.108 0.000 1.127 237 R CA 1.337 57.486 56.100 0.082 0.000 0.968 237 R CB -0.106 30.233 30.300 0.066 0.000 0.861 237 R HN 0.208 nan 8.270 nan 0.000 0.440 238 L N 0.264 121.582 121.223 0.158 0.000 2.068 238 L HA -0.052 4.287 4.340 -0.002 0.000 0.204 238 L C 1.853 178.889 176.870 0.277 0.000 1.076 238 L CA 1.503 56.447 54.840 0.174 0.000 0.753 238 L CB 0.049 42.250 42.059 0.237 0.000 0.910 238 L HN 0.151 nan 8.230 nan 0.000 0.439 239 V N -2.330 117.767 119.914 0.306 0.000 3.621 239 V HA 0.611 4.730 4.120 -0.002 0.000 0.285 239 V C 0.837 177.062 176.094 0.219 0.000 1.346 239 V CA 0.072 62.573 62.300 0.334 0.000 1.104 239 V CB -1.122 30.941 31.823 0.399 0.000 0.913 239 V HN 0.637 nan 8.190 nan 0.000 0.432 240 G N 1.083 109.982 108.800 0.166 0.000 2.712 240 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.686 240 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.686 240 G C -0.249 174.707 174.900 0.094 0.000 1.321 240 G CA -0.291 44.876 45.100 0.112 0.000 0.813 240 G HN 1.306 nan 8.290 nan 0.000 0.599 241 T N 0.284 114.872 114.554 0.057 0.000 2.868 241 T HA 0.637 4.986 4.350 -0.002 0.000 0.292 241 T C -1.986 172.730 174.700 0.025 0.000 1.028 241 T CA -0.831 61.290 62.100 0.035 0.000 1.059 241 T CB 1.301 70.168 68.868 -0.002 0.000 0.991 241 T HN 0.547 nan 8.240 nan 0.000 0.531 242 P HA 0.360 nan 4.420 nan 0.000 0.269 242 P C 0.409 177.689 177.300 -0.034 0.000 1.215 242 P CA -0.181 62.904 63.100 -0.024 0.000 0.780 242 P CB 0.191 31.832 31.700 -0.097 0.000 0.898 243 G N 0.081 108.866 108.800 -0.025 0.000 2.557 243 G HA2 0.439 4.398 3.960 -0.002 0.000 0.302 243 G HA3 0.439 4.398 3.960 -0.002 0.000 0.302 243 G C 0.867 175.742 174.900 -0.042 0.000 1.311 243 G CA -0.140 44.945 45.100 -0.025 0.000 1.030 243 G HN 0.447 nan 8.290 nan 0.000 0.509 244 A N -1.157 121.642 122.820 -0.035 0.000 1.969 244 A HA -0.003 4.316 4.320 -0.002 0.000 0.218 244 A C 1.975 179.535 177.584 -0.041 0.000 1.169 244 A CA 2.028 54.040 52.037 -0.041 0.000 0.635 244 A CB -0.430 18.552 19.000 -0.031 0.000 0.810 244 A HN 0.739 nan 8.150 nan 0.000 0.445 245 E N -0.648 119.535 120.200 -0.028 0.000 2.107 245 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 245 E C 1.829 178.412 176.600 -0.028 0.000 0.982 245 E CA 1.158 57.545 56.400 -0.021 0.000 0.809 245 E CB -0.119 29.577 29.700 -0.006 0.000 0.756 245 E HN 0.457 nan 8.360 nan 0.000 0.459 246 L N 0.821 122.023 121.223 -0.035 0.000 2.179 246 L HA -0.021 4.318 4.340 -0.002 0.000 0.208 246 L C 1.999 178.805 176.870 -0.106 0.000 1.096 246 L CA 1.181 55.992 54.840 -0.049 0.000 0.779 246 L CB -0.294 41.744 42.059 -0.036 0.000 0.922 246 L HN 0.207 nan 8.230 nan 0.000 0.443 247 L N -0.657 120.494 121.223 -0.119 0.000 2.083 247 L HA -0.227 4.112 4.340 -0.002 0.000 0.209 247 L C 2.474 179.266 176.870 -0.131 0.000 1.083 247 L CA 1.324 56.067 54.840 -0.161 0.000 0.752 247 L CB -0.345 41.634 42.059 -0.133 0.000 0.899 247 L HN 0.298 nan 8.230 nan 0.000 0.433 248 K N -0.014 120.336 120.400 -0.085 0.000 2.209 248 K HA -0.168 4.151 4.320 -0.002 0.000 0.204 248 K C 1.834 178.398 176.600 -0.061 0.000 1.048 248 K CA 1.071 57.320 56.287 -0.063 0.000 0.940 248 K CB 0.028 32.504 32.500 -0.040 0.000 0.729 248 K HN 0.306 nan 8.250 nan 0.000 0.451 249 K N 0.514 120.876 120.400 -0.063 0.000 2.486 249 K HA 0.067 4.386 4.320 -0.002 0.000 0.194 249 K C 0.364 176.924 176.600 -0.066 0.000 1.033 249 K CA 0.383 56.643 56.287 -0.044 0.000 1.004 249 K CB 0.177 32.665 32.500 -0.019 0.000 0.798 249 K HN 0.119 nan 8.250 nan 0.000 0.495 250 I N 1.817 122.309 120.570 -0.131 0.000 2.301 250 I HA -0.006 4.164 4.170 -0.002 0.000 0.292 250 I C 1.013 177.059 176.117 -0.118 0.000 1.046 250 I CA -0.274 60.922 61.300 -0.174 0.000 1.282 250 I CB 1.609 39.369 38.000 -0.400 0.000 1.409 250 I HN 0.056 nan 8.210 nan 0.000 0.484 251 S N 3.461 119.118 115.700 -0.071 0.000 2.354 251 S HA -0.176 4.293 4.470 -0.002 0.000 0.219 251 S C 1.190 175.765 174.600 -0.042 0.000 1.035 251 S CA 0.828 58.999 58.200 -0.048 0.000 1.037 251 S CB -0.226 62.946 63.200 -0.046 0.000 0.956 251 S HN 0.746 nan 8.310 nan 0.000 0.428 252 S N 1.615 117.299 115.700 -0.027 0.000 2.596 252 S HA -0.056 4.413 4.470 -0.002 0.000 0.298 252 S C 1.057 175.640 174.600 -0.028 0.000 1.255 252 S CA -0.181 58.013 58.200 -0.010 0.000 1.083 252 S CB 0.371 63.589 63.200 0.031 0.000 0.837 252 S HN 0.505 nan 8.310 nan 0.000 0.499 253 E N 3.611 123.800 120.200 -0.017 0.000 2.208 253 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 253 E C 1.922 178.518 176.600 -0.006 0.000 0.988 253 E CA 1.048 57.436 56.400 -0.020 0.000 0.828 253 E CB -0.199 29.494 29.700 -0.012 0.000 0.763 253 E HN 0.732 nan 8.360 nan 0.000 0.478 254 S N -0.219 115.489 115.700 0.013 0.000 2.355 254 S HA -0.116 4.353 4.470 -0.002 0.000 0.222 254 S C 2.036 176.680 174.600 0.074 0.000 1.031 254 S CA 1.168 59.391 58.200 0.039 0.000 0.993 254 S CB -0.237 62.985 63.200 0.036 0.000 0.859 254 S HN 0.431 nan 8.310 nan 0.000 0.453 255 A N 1.378 124.237 122.820 0.066 0.000 1.908 255 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 255 A C 2.205 179.782 177.584 -0.011 0.000 1.181 255 A CA 1.697 53.793 52.037 0.098 0.000 0.627 255 A CB -0.641 18.382 19.000 0.038 0.000 0.818 255 A HN 0.572 nan 8.150 nan 0.000 0.445 256 R N -0.283 120.162 120.500 -0.092 0.000 2.070 256 R HA -0.108 4.231 4.340 -0.002 0.000 0.233 256 R C 2.081 178.343 176.300 -0.064 0.000 1.137 256 R CA 1.611 57.635 56.100 -0.127 0.000 0.945 256 R CB -0.309 29.922 30.300 -0.115 0.000 0.845 256 R HN 0.551 nan 8.270 nan 0.000 0.430 257 N N -0.243 118.451 118.700 -0.010 0.000 2.104 257 N HA -0.237 4.502 4.740 -0.002 0.000 0.190 257 N C 1.587 177.122 175.510 0.042 0.000 1.024 257 N CA 1.336 54.393 53.050 0.012 0.000 0.853 257 N CB -0.442 38.066 38.487 0.036 0.000 1.008 257 N HN 0.263 nan 8.380 nan 0.000 0.424 258 Y N 1.679 121.970 120.300 -0.015 0.000 2.145 258 Y HA -0.027 4.522 4.550 -0.001 0.000 0.286 258 Y C 2.279 178.183 175.900 0.007 0.000 1.145 258 Y CA 1.122 59.229 58.100 0.012 0.000 1.148 258 Y CB -0.584 37.905 38.460 0.050 0.000 0.981 258 Y HN -0.040 nan 8.280 nan 0.000 0.507 259 I N 0.257 120.703 120.570 -0.207 0.000 2.264 259 I HA -0.354 3.815 4.170 -0.002 0.000 0.248 259 I C 2.136 178.106 176.117 -0.246 0.000 1.111 259 I CA 1.686 62.812 61.300 -0.290 0.000 1.382 259 I CB -0.428 37.432 38.000 -0.232 0.000 1.060 259 I HN 0.345 nan 8.210 nan 0.000 0.418 260 Q N -0.068 119.632 119.800 -0.168 0.000 2.436 260 Q HA -0.104 4.235 4.340 -0.002 0.000 0.209 260 Q C 2.200 178.130 176.000 -0.117 0.000 0.965 260 Q CA 1.358 57.088 55.803 -0.121 0.000 0.910 260 Q CB -0.003 28.686 28.738 -0.082 0.000 0.980 260 Q HN 0.582 nan 8.270 nan 0.000 0.491 261 S N -0.310 115.296 115.700 -0.157 0.000 2.470 261 S HA 0.047 4.516 4.470 -0.002 0.000 0.225 261 S C 0.860 175.376 174.600 -0.141 0.000 1.006 261 S CA -0.182 57.947 58.200 -0.119 0.000 0.934 261 S CB -0.115 63.038 63.200 -0.077 0.000 0.778 261 S HN 0.164 nan 8.310 nan 0.000 0.517 262 L N 2.323 123.413 121.223 -0.221 0.000 2.439 262 L HA 0.246 4.585 4.340 -0.002 0.000 0.269 262 L C 0.417 177.233 176.870 -0.090 0.000 1.179 262 L CA -0.382 54.358 54.840 -0.167 0.000 0.828 262 L CB 0.183 42.117 42.059 -0.208 0.000 1.106 262 L HN 0.062 nan 8.230 nan 0.000 0.467 263 T N 2.408 116.930 114.554 -0.054 0.000 2.870 263 T HA 0.067 4.416 4.350 -0.002 0.000 0.300 263 T C 0.144 174.827 174.700 -0.029 0.000 0.989 263 T CA -0.269 61.812 62.100 -0.032 0.000 1.139 263 T CB 0.356 69.215 68.868 -0.015 0.000 0.920 263 T HN 0.464 nan 8.240 nan 0.000 0.537 264 Q N 2.816 122.601 119.800 -0.025 0.000 2.352 264 Q HA 0.430 4.769 4.340 -0.002 0.000 0.260 264 Q C -0.270 175.730 176.000 -0.000 0.000 0.976 264 Q CA 0.274 56.067 55.803 -0.016 0.000 0.881 264 Q CB 0.653 29.381 28.738 -0.017 0.000 1.235 264 Q HN 0.573 nan 8.270 nan 0.000 0.419 265 M N 2.949 122.556 119.600 0.012 0.000 2.550 265 M HA 0.533 5.012 4.480 -0.002 0.000 0.292 265 M C -2.437 173.886 176.300 0.038 0.000 1.221 265 M CA -2.020 53.295 55.300 0.025 0.000 0.873 265 M CB 2.416 35.036 32.600 0.033 0.000 1.727 265 M HN 0.448 nan 8.290 nan 0.000 0.459 266 P HA 0.275 nan 4.420 nan 0.000 0.283 266 P C -1.581 175.768 177.300 0.082 0.000 1.278 266 P CA -0.674 62.459 63.100 0.054 0.000 0.834 266 P CB 1.013 32.739 31.700 0.044 0.000 1.150 267 K N 1.339 121.798 120.400 0.099 0.000 2.382 267 K HA 0.167 4.486 4.320 -0.002 0.000 0.275 267 K C 0.239 176.935 176.600 0.160 0.000 1.009 267 K CA -0.093 56.286 56.287 0.153 0.000 0.970 267 K CB 0.112 32.696 32.500 0.140 0.000 0.934 267 K HN 0.385 nan 8.250 nan 0.000 0.479 268 M N 2.368 122.096 119.600 0.213 0.000 2.197 268 M HA 0.060 4.539 4.480 -0.002 0.000 0.305 268 M C 0.551 177.007 176.300 0.261 0.000 1.162 268 M CA -0.554 54.849 55.300 0.172 0.000 1.099 268 M CB 0.468 33.127 32.600 0.098 0.000 1.430 268 M HN 0.599 nan 8.290 nan 0.000 0.481 269 N N 0.748 119.556 118.700 0.179 0.000 2.411 269 N HA 0.063 4.802 4.740 -0.002 0.000 0.259 269 N C -0.064 175.624 175.510 0.297 0.000 1.103 269 N CA 0.168 53.338 53.050 0.200 0.000 0.954 269 N CB 0.386 38.936 38.487 0.105 0.000 1.085 269 N HN 0.435 nan 8.380 nan 0.000 0.485 270 F N 2.466 122.464 119.950 0.079 0.000 2.293 270 F HA 0.005 4.531 4.527 -0.002 0.000 0.300 270 F C 2.245 178.147 175.800 0.170 0.000 1.086 270 F CA 0.757 58.857 58.000 0.167 0.000 1.375 270 F CB -0.796 38.343 39.000 0.232 0.000 1.045 270 F HN 0.685 nan 8.300 nan 0.000 0.516 271 A N -0.129 122.855 122.820 0.272 0.000 2.019 271 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 271 A C 1.881 179.519 177.584 0.089 0.000 1.164 271 A CA 1.675 53.811 52.037 0.164 0.000 0.644 271 A CB -0.553 18.512 19.000 0.108 0.000 0.805 271 A HN 0.314 nan 8.150 nan 0.000 0.449 272 N N -0.675 118.055 118.700 0.051 0.000 2.280 272 N HA 0.100 4.839 4.740 -0.002 0.000 0.192 272 N C 1.119 176.560 175.510 -0.115 0.000 1.109 272 N CA 0.651 53.690 53.050 -0.017 0.000 0.855 272 N CB 0.735 39.217 38.487 -0.008 0.000 0.974 272 N HN 0.314 nan 8.380 nan 0.000 0.482 273 V N -0.599 119.188 119.914 -0.212 0.000 2.690 273 V HA 0.145 4.264 4.120 -0.002 0.000 0.240 273 V C 0.288 175.980 176.094 -0.669 0.000 1.078 273 V CA 0.750 62.724 62.300 -0.544 0.000 1.102 273 V CB -0.118 31.156 31.823 -0.916 0.000 0.800 273 V HN -0.003 nan 8.190 nan 0.000 0.479 274 F N 0.961 120.849 119.950 -0.103 0.000 2.753 274 F HA 0.472 4.998 4.527 -0.002 0.000 0.314 274 F C 0.504 176.276 175.800 -0.047 0.000 1.215 274 F CA -0.676 57.271 58.000 -0.087 0.000 1.243 274 F CB -0.757 38.188 39.000 -0.092 0.000 1.400 274 F HN -0.030 nan 8.300 nan 0.000 0.548 275 I N 1.380 121.967 120.570 0.029 0.000 2.826 275 I HA 0.013 4.182 4.170 -0.002 0.000 0.295 275 I C 1.505 177.649 176.117 0.045 0.000 1.213 275 I CA 1.025 62.342 61.300 0.028 0.000 1.436 275 I CB 0.002 37.995 38.000 -0.012 0.000 1.348 275 I HN 0.733 nan 8.210 nan 0.000 0.570 276 G N 4.168 112.995 108.800 0.044 0.000 2.162 276 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.260 276 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.260 276 G C 0.268 175.197 174.900 0.049 0.000 0.976 276 G CA 0.084 45.208 45.100 0.040 0.000 0.655 276 G HN 1.026 nan 8.290 nan 0.000 0.533 277 A N -0.323 122.535 122.820 0.063 0.000 2.293 277 A HA 0.670 4.989 4.320 -0.002 0.000 0.302 277 A C 0.622 178.223 177.584 0.028 0.000 1.119 277 A CA 0.084 52.149 52.037 0.047 0.000 0.823 277 A CB 0.474 19.501 19.000 0.045 0.000 1.097 277 A HN 0.715 nan 8.150 nan 0.000 0.491 278 N N 1.862 120.576 118.700 0.023 0.000 2.359 278 N HA -0.002 4.737 4.740 -0.002 0.000 0.261 278 N C -1.428 174.073 175.510 -0.015 0.000 1.267 278 N CA -1.296 51.775 53.050 0.035 0.000 0.864 278 N CB 0.805 39.362 38.487 0.116 0.000 1.063 278 N HN 0.284 nan 8.380 nan 0.000 0.474 279 P HA -0.156 nan 4.420 nan 0.000 0.219 279 P C 1.601 178.889 177.300 -0.021 0.000 1.146 279 P CA 1.073 64.175 63.100 0.003 0.000 0.808 279 P CB 0.344 32.057 31.700 0.022 0.000 0.779 280 L N -0.698 120.525 121.223 -0.000 0.000 2.093 280 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 280 L C 2.722 179.431 176.870 -0.267 0.000 1.085 280 L CA 1.466 56.332 54.840 0.043 0.000 0.755 280 L CB -1.069 41.118 42.059 0.213 0.000 0.904 280 L HN -0.045 nan 8.230 nan 0.000 0.435 281 A N -0.353 122.109 122.820 -0.596 0.000 1.930 281 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 281 A C 2.296 179.553 177.584 -0.545 0.000 1.175 281 A CA 1.550 52.965 52.037 -1.037 0.000 0.627 281 A CB -0.701 17.741 19.000 -0.930 0.000 0.815 281 A HN 0.196 nan 8.150 nan 0.000 0.443 282 V N 0.475 120.212 119.914 -0.295 0.000 2.343 282 V HA -0.260 3.859 4.120 -0.002 0.000 0.247 282 V C 2.300 178.336 176.094 -0.097 0.000 1.051 282 V CA 2.445 64.662 62.300 -0.138 0.000 1.036 282 V CB -0.851 30.990 31.823 0.030 0.000 0.654 282 V HN 0.723 nan 8.190 nan 0.000 0.451 283 D N -0.088 120.258 120.400 -0.090 0.000 2.097 283 D HA -0.198 4.441 4.640 -0.002 0.000 0.195 283 D C 1.982 178.221 176.300 -0.101 0.000 0.989 283 D CA 1.296 55.275 54.000 -0.035 0.000 0.827 283 D CB -0.158 40.703 40.800 0.102 0.000 0.966 283 D HN 0.246 nan 8.370 nan 0.000 0.456 284 L N 0.271 121.322 121.223 -0.285 0.000 2.042 284 L HA -0.076 4.263 4.340 -0.002 0.000 0.210 284 L C 2.113 178.827 176.870 -0.260 0.000 1.076 284 L CA 1.499 56.061 54.840 -0.463 0.000 0.749 284 L CB -0.587 40.975 42.059 -0.828 0.000 0.893 284 L HN 0.232 nan 8.230 nan 0.000 0.432 285 L N -0.893 120.179 121.223 -0.251 0.000 2.131 285 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 285 L C 2.462 179.328 176.870 -0.008 0.000 1.092 285 L CA 1.257 56.016 54.840 -0.136 0.000 0.759 285 L CB -0.489 41.438 42.059 -0.221 0.000 0.903 285 L HN 0.375 nan 8.230 nan 0.000 0.435 286 E N -0.020 120.061 120.200 -0.197 0.000 2.150 286 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 286 E C 2.026 178.487 176.600 -0.231 0.000 0.985 286 E CA 0.848 56.919 56.400 -0.549 0.000 0.814 286 E CB 0.085 29.402 29.700 -0.638 0.000 0.752 286 E HN 0.465 nan 8.360 nan 0.000 0.466 287 K N -0.043 120.285 120.400 -0.120 0.000 2.228 287 K HA 0.044 4.363 4.320 -0.002 0.000 0.202 287 K C 1.996 178.605 176.600 0.014 0.000 1.051 287 K CA 0.719 56.986 56.287 -0.033 0.000 0.960 287 K CB 0.119 32.622 32.500 0.006 0.000 0.743 287 K HN 0.116 nan 8.250 nan 0.000 0.458 288 M N 0.356 119.953 119.600 -0.006 0.000 2.357 288 M HA 0.014 4.494 4.480 -0.002 0.000 0.266 288 M C 0.612 176.944 176.300 0.052 0.000 1.095 288 M CA 0.922 56.238 55.300 0.027 0.000 1.156 288 M CB 0.222 32.806 32.600 -0.025 0.000 1.365 288 M HN -0.026 nan 8.290 nan 0.000 0.447 289 L N 1.732 122.967 121.223 0.020 0.000 2.466 289 L HA 0.245 4.584 4.340 -0.002 0.000 0.248 289 L C -0.900 176.135 176.870 0.274 0.000 1.240 289 L CA -0.605 54.238 54.840 0.005 0.000 1.180 289 L CB -0.260 41.794 42.059 -0.010 0.000 1.413 289 L HN -0.087 nan 8.230 nan 0.000 0.406 290 V N 1.795 121.921 119.914 0.353 0.000 2.384 290 V HA 0.100 4.219 4.120 -0.002 0.000 0.287 290 V C 1.009 177.347 176.094 0.406 0.000 1.020 290 V CA -0.566 61.914 62.300 0.300 0.000 0.850 290 V CB 2.129 34.064 31.823 0.186 0.000 0.987 290 V HN 0.463 nan 8.190 nan 0.000 0.436 291 L N 3.191 124.619 121.223 0.341 0.000 2.013 291 L HA -0.082 4.257 4.340 -0.002 0.000 0.212 291 L C 1.245 178.217 176.870 0.170 0.000 1.073 291 L CA 1.911 56.900 54.840 0.248 0.000 0.753 291 L CB -0.366 41.808 42.059 0.191 0.000 0.890 291 L HN 0.794 nan 8.230 nan 0.000 0.432 292 D N -1.143 119.346 120.400 0.149 0.000 2.338 292 D HA 0.022 4.661 4.640 -0.002 0.000 0.255 292 D C 1.440 177.819 176.300 0.132 0.000 1.237 292 D CA 0.757 54.826 54.000 0.116 0.000 0.883 292 D CB 1.226 42.077 40.800 0.085 0.000 1.087 292 D HN 0.418 nan 8.370 nan 0.000 0.485 293 S N 2.867 118.642 115.700 0.125 0.000 2.400 293 S HA -0.204 4.265 4.470 -0.002 0.000 0.232 293 S C 1.190 175.859 174.600 0.115 0.000 1.025 293 S CA 0.807 59.087 58.200 0.135 0.000 0.993 293 S CB 0.031 63.302 63.200 0.118 0.000 0.808 293 S HN 0.482 nan 8.310 nan 0.000 0.478 294 D N 1.818 122.274 120.400 0.092 0.000 2.264 294 D HA 0.005 4.644 4.640 -0.002 0.000 0.208 294 D C 1.491 177.838 176.300 0.077 0.000 0.966 294 D CA 0.955 55.000 54.000 0.075 0.000 0.864 294 D CB -0.120 40.715 40.800 0.058 0.000 0.933 294 D HN 0.589 nan 8.370 nan 0.000 0.499 295 K N 0.140 120.592 120.400 0.087 0.000 2.374 295 K HA 0.150 4.469 4.320 -0.002 0.000 0.196 295 K C 0.557 177.215 176.600 0.097 0.000 1.023 295 K CA -0.222 56.114 56.287 0.082 0.000 1.103 295 K CB 0.815 33.359 32.500 0.073 0.000 0.848 295 K HN -0.037 nan 8.250 nan 0.000 0.528 296 R N 1.207 121.780 120.500 0.122 0.000 2.641 296 R HA 0.178 4.517 4.340 -0.002 0.000 0.269 296 R C 0.295 176.663 176.300 0.114 0.000 1.074 296 R CA -0.231 55.952 56.100 0.137 0.000 1.133 296 R CB 0.625 31.035 30.300 0.183 0.000 1.029 296 R HN 0.105 nan 8.270 nan 0.000 0.488 297 I N 1.498 122.132 120.570 0.106 0.000 2.696 297 I HA -0.006 4.163 4.170 -0.002 0.000 0.284 297 I C 0.562 176.748 176.117 0.115 0.000 1.129 297 I CA 0.163 61.524 61.300 0.101 0.000 1.410 297 I CB 0.950 39.006 38.000 0.095 0.000 1.399 297 I HN 0.721 nan 8.210 nan 0.000 0.579 298 T N 3.718 118.340 114.554 0.114 0.000 2.874 298 T HA 0.439 4.788 4.350 -0.002 0.000 0.281 298 T C 1.087 175.857 174.700 0.116 0.000 0.994 298 T CA -0.183 61.995 62.100 0.130 0.000 1.015 298 T CB 1.624 70.565 68.868 0.122 0.000 1.028 298 T HN 0.723 nan 8.240 nan 0.000 0.523 299 A N 1.463 124.354 122.820 0.120 0.000 1.892 299 A HA 0.083 4.402 4.320 -0.002 0.000 0.218 299 A C 2.657 180.262 177.584 0.036 0.000 1.188 299 A CA 2.140 54.198 52.037 0.036 0.000 0.631 299 A CB -1.620 17.348 19.000 -0.054 0.000 0.822 299 A HN 1.286 nan 8.150 nan 0.000 0.447 300 A N -0.818 122.043 122.820 0.068 0.000 1.883 300 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 300 A C 2.142 179.777 177.584 0.085 0.000 1.186 300 A CA 1.788 53.872 52.037 0.079 0.000 0.624 300 A CB -0.646 18.411 19.000 0.094 0.000 0.822 300 A HN 0.678 nan 8.150 nan 0.000 0.444 301 Q N -0.818 119.038 119.800 0.094 0.000 2.119 301 Q HA -0.065 4.274 4.340 -0.002 0.000 0.201 301 Q C 2.412 178.488 176.000 0.125 0.000 0.972 301 Q CA 1.236 57.100 55.803 0.102 0.000 0.847 301 Q CB -0.370 28.431 28.738 0.104 0.000 0.903 301 Q HN 0.689 nan 8.270 nan 0.000 0.433 302 A N 0.985 123.884 122.820 0.132 0.000 1.933 302 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 302 A C 2.060 179.804 177.584 0.267 0.000 1.175 302 A CA 0.961 53.120 52.037 0.203 0.000 0.628 302 A CB -0.632 18.468 19.000 0.167 0.000 0.814 302 A HN 0.284 nan 8.150 nan 0.000 0.444 303 L N -0.899 120.379 121.223 0.092 0.000 2.127 303 L HA -0.196 4.144 4.340 -0.002 0.000 0.211 303 L C 2.746 179.482 176.870 -0.222 0.000 1.089 303 L CA 1.014 55.861 54.840 0.012 0.000 0.757 303 L CB -0.341 41.720 42.059 0.004 0.000 0.899 303 L HN 0.439 nan 8.230 nan 0.000 0.434 304 A N -2.200 120.492 122.820 -0.213 0.000 2.238 304 A HA -0.066 4.253 4.320 -0.002 0.000 0.208 304 A C 0.976 178.568 177.584 0.015 0.000 1.177 304 A CA -0.061 51.796 52.037 -0.300 0.000 0.804 304 A CB -0.648 18.327 19.000 -0.041 0.000 0.823 304 A HN 0.331 nan 8.150 nan 0.000 0.482 305 H N 0.009 119.125 119.070 0.077 0.000 2.790 305 H HA 0.322 4.877 4.556 -0.001 0.000 0.358 305 H C 1.393 176.775 175.328 0.090 0.000 1.103 305 H CA 0.435 56.541 56.048 0.097 0.000 1.426 305 H CB 1.178 31.015 29.762 0.125 0.000 1.424 305 H HN 0.131 nan 8.280 nan 0.000 0.599 306 A N 5.012 127.755 122.820 -0.128 0.000 2.076 306 A HA -0.255 4.064 4.320 -0.002 0.000 0.220 306 A C 1.944 179.625 177.584 0.162 0.000 1.160 306 A CA 1.307 53.351 52.037 0.011 0.000 0.653 306 A CB -0.922 18.015 19.000 -0.105 0.000 0.801 306 A HN 0.839 nan 8.150 nan 0.000 0.455 307 Y N -0.525 119.882 120.300 0.178 0.000 2.256 307 Y HA -0.164 4.385 4.550 -0.002 0.000 0.288 307 Y C 0.989 176.720 175.900 -0.282 0.000 1.155 307 Y CA 1.241 59.237 58.100 -0.175 0.000 1.203 307 Y CB -0.316 37.824 38.460 -0.533 0.000 0.980 307 Y HN 0.313 nan 8.280 nan 0.000 0.530 308 F N -0.897 119.173 119.950 0.200 0.000 2.641 308 F HA 0.378 4.904 4.527 -0.001 0.000 0.302 308 F C 2.029 177.894 175.800 0.108 0.000 1.098 308 F CA 0.051 58.141 58.000 0.149 0.000 1.318 308 F CB -0.978 38.205 39.000 0.304 0.000 1.035 308 F HN 0.062 nan 8.300 nan 0.000 0.551 309 A N 0.047 122.965 122.820 0.163 0.000 1.948 309 A HA -0.283 4.036 4.320 -0.002 0.000 0.220 309 A C 2.286 179.867 177.584 -0.005 0.000 1.177 309 A CA 1.956 54.058 52.037 0.107 0.000 0.636 309 A CB -0.647 18.381 19.000 0.046 0.000 0.815 309 A HN 0.469 nan 8.150 nan 0.000 0.449 310 Q N -2.313 117.395 119.800 -0.153 0.000 2.369 310 Q HA -0.144 4.195 4.340 -0.002 0.000 0.206 310 Q C 0.948 176.594 176.000 -0.590 0.000 0.963 310 Q CA 1.379 56.938 55.803 -0.406 0.000 0.894 310 Q CB -0.006 28.368 28.738 -0.607 0.000 0.965 310 Q HN 0.836 nan 8.270 nan 0.000 0.475 311 Y N -2.185 118.034 120.300 -0.134 0.000 2.526 311 Y HA 0.140 4.689 4.550 -0.001 0.000 0.265 311 Y C 0.483 176.173 175.900 -0.349 0.000 1.092 311 Y CA -0.453 57.422 58.100 -0.375 0.000 1.277 311 Y CB -0.088 37.888 38.460 -0.806 0.000 1.228 311 Y HN 0.125 nan 8.280 nan 0.000 0.507 312 H N 2.125 121.164 119.070 -0.052 0.000 3.094 312 H HA 0.144 4.699 4.556 -0.002 0.000 0.320 312 H C -0.777 174.619 175.328 0.113 0.000 1.000 312 H CA 0.405 56.541 56.048 0.147 0.000 1.413 312 H CB 0.248 30.152 29.762 0.236 0.000 1.405 312 H HN 0.107 nan 8.280 nan 0.000 0.586 313 D N 6.780 127.061 120.400 -0.197 0.000 2.319 313 D HA 0.112 4.751 4.640 -0.002 0.000 0.237 313 D C -2.194 173.978 176.300 -0.213 0.000 1.353 313 D CA -1.582 52.283 54.000 -0.224 0.000 0.992 313 D CB 1.338 42.124 40.800 -0.023 0.000 1.368 313 D HN 0.373 nan 8.370 nan 0.000 0.564 314 P HA -0.084 nan 4.420 nan 0.000 0.226 314 P C 0.358 177.663 177.300 0.009 0.000 1.146 314 P CA 0.777 63.828 63.100 -0.082 0.000 0.773 314 P CB 0.606 32.278 31.700 -0.047 0.000 0.772 315 D N -0.793 119.600 120.400 -0.011 0.000 2.349 315 D HA -0.002 4.637 4.640 -0.002 0.000 0.214 315 D C 0.409 176.730 176.300 0.034 0.000 1.063 315 D CA 0.578 54.589 54.000 0.018 0.000 0.847 315 D CB 0.057 40.860 40.800 0.004 0.000 0.933 315 D HN 0.161 nan 8.370 nan 0.000 0.513 316 D N 0.561 120.992 120.400 0.051 0.000 2.804 316 D HA 0.090 4.729 4.640 -0.002 0.000 0.308 316 D C -0.697 175.667 176.300 0.108 0.000 1.371 316 D CA -0.082 53.957 54.000 0.066 0.000 0.823 316 D CB 0.095 40.935 40.800 0.067 0.000 1.126 316 D HN -0.104 nan 8.370 nan 0.000 0.467 317 E N 1.493 121.768 120.200 0.125 0.000 3.352 317 E HA 0.205 4.554 4.350 -0.002 0.000 0.254 317 E C -2.403 174.308 176.600 0.186 0.000 1.229 317 E CA -1.446 55.057 56.400 0.171 0.000 0.949 317 E CB 1.486 31.303 29.700 0.196 0.000 1.373 317 E HN 0.230 nan 8.360 nan 0.000 0.392 318 P HA 0.011 nan 4.420 nan 0.000 0.270 318 P C 0.054 177.570 177.300 0.360 0.000 1.223 318 P CA -0.181 63.063 63.100 0.240 0.000 0.785 318 P CB 1.070 32.886 31.700 0.192 0.000 0.923 319 V N -1.963 118.121 119.914 0.283 0.000 3.177 319 V HA 0.908 5.027 4.120 -0.002 0.000 0.319 319 V C -0.070 176.116 176.094 0.153 0.000 1.125 319 V CA -1.162 61.256 62.300 0.197 0.000 1.029 319 V CB 0.951 32.833 31.823 0.098 0.000 1.119 319 V HN 0.785 nan 8.190 nan 0.000 0.452 320 A N 0.133 122.842 122.820 -0.185 0.000 2.288 320 A HA 0.664 4.983 4.320 -0.002 0.000 0.328 320 A C -0.309 177.265 177.584 -0.016 0.000 1.123 320 A CA -0.749 51.123 52.037 -0.276 0.000 0.861 320 A CB 0.545 19.026 19.000 -0.865 0.000 1.272 320 A HN 0.935 nan 8.150 nan 0.000 0.490 321 D N 0.512 120.951 120.400 0.065 0.000 2.344 321 D HA 0.376 5.016 4.640 -0.002 0.000 0.244 321 D C -2.372 174.076 176.300 0.247 0.000 1.134 321 D CA -0.679 53.403 54.000 0.137 0.000 0.930 321 D CB 0.416 41.292 40.800 0.127 0.000 1.175 321 D HN 0.159 nan 8.370 nan 0.000 0.437 322 P HA -0.006 nan 4.420 nan 0.000 0.266 322 P C -0.840 176.529 177.300 0.115 0.000 1.195 322 P CA 0.164 63.332 63.100 0.113 0.000 0.768 322 P CB 0.188 31.926 31.700 0.063 0.000 0.838 323 Y N 2.448 122.630 120.300 -0.196 0.000 2.331 323 Y HA 0.298 4.848 4.550 -0.001 0.000 0.338 323 Y C -0.230 175.589 175.900 -0.135 0.000 0.976 323 Y CA -0.803 57.055 58.100 -0.403 0.000 1.137 323 Y CB 0.803 38.885 38.460 -0.629 0.000 1.172 323 Y HN 0.252 nan 8.280 nan 0.000 0.478 324 D N 6.065 126.125 120.400 -0.568 0.000 2.380 324 D HA 0.077 4.716 4.640 -0.002 0.000 0.230 324 D C -0.311 175.742 176.300 -0.412 0.000 1.154 324 D CA -0.107 53.691 54.000 -0.337 0.000 0.859 324 D CB 0.951 41.655 40.800 -0.161 0.000 1.045 324 D HN 0.842 nan 8.370 nan 0.000 0.495 325 Q N 1.728 121.405 119.800 -0.205 0.000 2.186 325 Q HA 0.093 4.432 4.340 -0.002 0.000 0.241 325 Q C 0.920 176.845 176.000 -0.125 0.000 0.849 325 Q CA -0.325 55.421 55.803 -0.095 0.000 1.053 325 Q CB 0.144 28.892 28.738 0.016 0.000 1.146 325 Q HN 0.318 nan 8.270 nan 0.000 0.475 326 S N 0.750 116.451 115.700 0.003 0.000 2.442 326 S HA -0.187 4.282 4.470 -0.002 0.000 0.236 326 S C 1.671 176.310 174.600 0.066 0.000 1.007 326 S CA 0.822 59.030 58.200 0.013 0.000 0.965 326 S CB -0.885 62.337 63.200 0.038 0.000 0.773 326 S HN 0.634 nan 8.310 nan 0.000 0.504 327 F N 2.198 122.219 119.950 0.117 0.000 2.333 327 F HA 0.170 4.696 4.527 -0.002 0.000 0.300 327 F C 1.998 177.980 175.800 0.303 0.000 1.083 327 F CA 0.818 58.959 58.000 0.235 0.000 1.395 327 F CB -0.626 38.616 39.000 0.403 0.000 1.056 327 F HN 0.028 nan 8.300 nan 0.000 0.529 328 E N 1.144 120.907 120.200 -0.727 0.000 2.160 328 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 328 E C 1.824 178.359 176.600 -0.108 0.000 0.991 328 E CA 1.509 57.601 56.400 -0.514 0.000 0.810 328 E CB -0.524 28.883 29.700 -0.489 0.000 0.742 328 E HN 0.598 nan 8.360 nan 0.000 0.466 329 S N 0.140 115.810 115.700 -0.050 0.000 2.552 329 S HA 0.321 4.790 4.470 -0.002 0.000 0.246 329 S C 0.415 175.055 174.600 0.066 0.000 1.019 329 S CA -0.502 57.704 58.200 0.009 0.000 1.045 329 S CB 0.186 63.374 63.200 -0.018 0.000 0.784 329 S HN -0.061 nan 8.310 nan 0.000 0.453 330 R N 1.374 121.968 120.500 0.156 0.000 2.445 330 R HA 0.409 4.748 4.340 -0.002 0.000 0.308 330 R C -1.520 174.918 176.300 0.230 0.000 0.961 330 R CA -0.369 55.819 56.100 0.148 0.000 0.862 330 R CB 0.820 31.190 30.300 0.118 0.000 1.144 330 R HN 0.242 nan 8.270 nan 0.000 0.447 331 D N 5.488 125.955 120.400 0.113 0.000 2.373 331 D HA 0.301 4.941 4.640 -0.002 0.000 0.227 331 D C -0.341 175.969 176.300 0.015 0.000 1.091 331 D CA -0.073 54.012 54.000 0.141 0.000 0.840 331 D CB 1.377 42.231 40.800 0.090 0.000 1.060 331 D HN 0.282 nan 8.370 nan 0.000 0.502 332 L N 0.952 122.185 121.223 0.017 0.000 2.303 332 L HA 0.518 4.857 4.340 -0.002 0.000 0.256 332 L C 0.229 177.067 176.870 -0.053 0.000 1.034 332 L CA -1.106 53.569 54.840 -0.275 0.000 0.832 332 L CB 1.529 42.984 42.059 -1.006 0.000 1.403 332 L HN 0.036 nan 8.230 nan 0.000 0.419 333 L N 0.647 121.808 121.223 -0.103 0.000 2.479 333 L HA 0.291 4.630 4.340 -0.002 0.000 0.249 333 L C 1.327 178.280 176.870 0.139 0.000 1.178 333 L CA -0.337 54.520 54.840 0.028 0.000 0.811 333 L CB 0.636 42.683 42.059 -0.020 0.000 1.187 333 L HN 0.562 nan 8.230 nan 0.000 0.480 334 I N -0.152 120.518 120.570 0.168 0.000 2.179 334 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 334 I C 1.674 177.867 176.117 0.126 0.000 1.088 334 I CA 1.189 62.621 61.300 0.219 0.000 1.357 334 I CB -0.332 37.751 38.000 0.137 0.000 1.051 334 I HN 0.693 nan 8.210 nan 0.000 0.409 335 D N 0.922 121.338 120.400 0.026 0.000 2.218 335 D HA -0.156 4.483 4.640 -0.002 0.000 0.204 335 D C 2.040 178.302 176.300 -0.063 0.000 0.976 335 D CA 1.165 55.142 54.000 -0.039 0.000 0.853 335 D CB -0.052 40.720 40.800 -0.048 0.000 0.939 335 D HN 0.518 nan 8.370 nan 0.000 0.481 336 E N -0.577 119.567 120.200 -0.094 0.000 2.112 336 E HA -0.101 4.248 4.350 -0.002 0.000 0.190 336 E C 2.013 178.496 176.600 -0.195 0.000 0.979 336 E CA 0.363 56.647 56.400 -0.193 0.000 0.814 336 E CB -0.115 29.394 29.700 -0.319 0.000 0.762 336 E HN 0.379 nan 8.360 nan 0.000 0.460 337 W N 1.928 123.184 121.300 -0.073 0.000 2.402 337 W HA -0.098 4.561 4.660 -0.002 0.000 0.286 337 W C 2.441 178.950 176.519 -0.015 0.000 1.221 337 W CA 0.645 57.945 57.345 -0.076 0.000 1.257 337 W CB 0.135 29.615 29.460 0.033 0.000 1.120 337 W HN -0.016 nan 8.180 nan 0.000 0.551 338 K N 0.054 120.518 120.400 0.106 0.000 2.057 338 K HA -0.186 4.134 4.320 -0.002 0.000 0.206 338 K C 2.306 178.936 176.600 0.050 0.000 1.050 338 K CA 1.629 57.779 56.287 -0.228 0.000 0.935 338 K CB -0.438 31.694 32.500 -0.612 0.000 0.715 338 K HN -0.022 nan 8.250 nan 0.000 0.439 339 S N 0.738 116.455 115.700 0.027 0.000 2.356 339 S HA -0.076 4.393 4.470 -0.002 0.000 0.223 339 S C 1.960 176.636 174.600 0.127 0.000 1.032 339 S CA 0.936 59.178 58.200 0.070 0.000 1.005 339 S CB -0.229 62.966 63.200 -0.008 0.000 0.867 339 S HN 0.338 nan 8.310 nan 0.000 0.449 340 L N 0.727 121.991 121.223 0.068 0.000 2.012 340 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 340 L C 2.783 179.845 176.870 0.320 0.000 1.073 340 L CA 1.762 56.656 54.840 0.090 0.000 0.748 340 L CB -1.101 40.833 42.059 -0.208 0.000 0.891 340 L HN 0.353 nan 8.230 nan 0.000 0.431 341 T N -1.362 113.462 114.554 0.449 0.000 2.684 341 T HA -0.284 4.065 4.350 -0.002 0.000 0.267 341 T C 1.676 176.581 174.700 0.342 0.000 1.036 341 T CA 1.676 64.115 62.100 0.566 0.000 1.148 341 T CB -0.447 68.892 68.868 0.786 0.000 0.863 341 T HN 0.306 nan 8.240 nan 0.000 0.436 342 Y N 2.339 122.678 120.300 0.064 0.000 2.165 342 Y HA -0.206 4.344 4.550 -0.001 0.000 0.286 342 Y C 1.982 177.767 175.900 -0.192 0.000 1.155 342 Y CA 1.527 59.367 58.100 -0.435 0.000 1.164 342 Y CB -0.596 37.548 38.460 -0.525 0.000 0.978 342 Y HN 0.167 nan 8.280 nan 0.000 0.513 343 D N -0.104 120.259 120.400 -0.060 0.000 2.117 343 D HA -0.161 4.478 4.640 -0.002 0.000 0.197 343 D C 2.052 178.310 176.300 -0.070 0.000 0.987 343 D CA 1.568 55.511 54.000 -0.094 0.000 0.829 343 D CB -0.196 40.623 40.800 0.031 0.000 0.961 343 D HN 0.416 nan 8.370 nan 0.000 0.460 344 E N 0.235 120.455 120.200 0.034 0.000 2.150 344 E HA -0.082 4.267 4.350 -0.002 0.000 0.193 344 E C 2.365 178.989 176.600 0.040 0.000 0.985 344 E CA 0.250 56.685 56.400 0.059 0.000 0.814 344 E CB -0.181 29.569 29.700 0.084 0.000 0.752 344 E HN 0.195 nan 8.360 nan 0.000 0.466 345 V N 2.552 122.447 119.914 -0.032 0.000 2.229 345 V HA -0.227 3.893 4.120 -0.002 0.000 0.243 345 V C 2.564 178.645 176.094 -0.022 0.000 1.042 345 V CA 1.869 64.154 62.300 -0.026 0.000 1.000 345 V CB -0.753 31.019 31.823 -0.084 0.000 0.637 345 V HN 0.328 nan 8.190 nan 0.000 0.446 346 I N 0.589 121.022 120.570 -0.228 0.000 2.700 346 I HA -0.107 4.063 4.170 -0.002 0.000 0.261 346 I C 2.003 178.090 176.117 -0.051 0.000 1.219 346 I CA 1.848 63.041 61.300 -0.180 0.000 1.463 346 I CB -0.545 37.212 38.000 -0.405 0.000 1.092 346 I HN 0.427 nan 8.210 nan 0.000 0.452 347 S N 0.049 115.738 115.700 -0.018 0.000 2.577 347 S HA 0.169 4.638 4.470 -0.002 0.000 0.219 347 S C 0.435 175.081 174.600 0.077 0.000 0.962 347 S CA -0.717 57.492 58.200 0.016 0.000 0.921 347 S CB -0.741 62.462 63.200 0.006 0.000 0.789 347 S HN 0.438 nan 8.310 nan 0.000 0.497 348 F N 2.846 122.793 119.950 -0.006 0.000 2.529 348 F HA 0.478 5.004 4.527 -0.002 0.000 0.365 348 F C -0.433 175.385 175.800 0.029 0.000 1.102 348 F CA -0.535 57.480 58.000 0.024 0.000 1.271 348 F CB 0.768 39.797 39.000 0.050 0.000 1.120 348 F HN -0.048 nan 8.300 nan 0.000 0.579 349 V N 8.048 127.440 119.914 -0.870 0.000 2.378 349 V HA 0.318 4.438 4.120 -0.002 0.000 0.288 349 V C -2.047 173.426 176.094 -1.035 0.000 1.016 349 V CA -1.815 60.057 62.300 -0.712 0.000 0.840 349 V CB 1.271 32.890 31.823 -0.339 0.000 0.994 349 V HN 0.696 nan 8.190 nan 0.000 0.431 350 P HA 0.199 nan 4.420 nan 0.000 0.267 350 P C -2.113 175.070 177.300 -0.195 0.000 1.200 350 P CA -0.467 62.432 63.100 -0.335 0.000 0.772 350 P CB -0.005 31.648 31.700 -0.079 0.000 0.855 351 P HA 0.000 nan 4.420 nan 0.000 0.216 351 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 351 P CB 0.000 31.708 31.700 0.013 0.000 0.726