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 1urz_1_B DATA FIRST_RESID 2 DATA SEQUENCE RcTHLENRDF VTGTQGTTRV TLVLELGGcV TITAEGKPSM DVWLDAIYQE DATA SEQUENCE NPAKTREYcL HAKLSDTKVA ARcPTMGPAT LAEEHQGGTV cKRDQSDRGW DATA SEQUENCE GNHcGLFGKG SIVAcVKAAc EAKKKATGHV YDANKIVYTV KVEPHTXXXX DATA SEQUENCE XXXXXXXXRK TASFTISSEK TILTMGEYGD VSLLcRVASG VDLAQTVILE DATA SEQUENCE LDKTVEHXPT AWQVHRDWFN DLALPWKHEG AQNWNNAERL VEFGAPHAVK DATA SEQUENCE MDVYNLGDQT GVLLKALAGV PVAHIEGTKY HLKSGHVTcE VGLEKLKMKG DATA SEQUENCE LTYTMcDKTK FTWKRAPTDS GHDTVVMEVT FSGTKPcRIP VRAVAHGSPD DATA SEQUENCE VNVAMLITPN PTIENNGGGF IEMQLPPGDN IIYVGELSHQ WFQKGSSIGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.288 176.300 -0.019 0.000 0.893 2 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 2 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 3 c N 1.836 120.415 118.600 -0.035 0.000 2.604 3 c HA 0.848 5.418 4.570 -0.001 0.000 0.396 3 c C 1.261 175.346 174.090 -0.007 0.000 1.282 3 c CA 0.474 56.777 56.329 -0.043 0.000 2.292 3 c CB 1.510 43.963 42.510 -0.095 0.000 2.633 3 c HN 0.794 nan 8.230 nan 0.000 0.620 4 T N -0.740 113.813 114.554 -0.001 0.000 2.932 4 T HA 0.529 4.878 4.350 -0.001 0.000 0.289 4 T C -0.969 173.768 174.700 0.063 0.000 1.039 4 T CA -0.583 61.582 62.100 0.108 0.000 1.024 4 T CB 0.834 69.740 68.868 0.063 0.000 1.090 4 T HN 0.691 nan 8.240 nan 0.000 0.496 5 H N 0.473 119.718 119.070 0.292 0.000 2.481 5 H HA 0.538 5.094 4.556 -0.001 0.000 0.339 5 H C -0.023 175.454 175.328 0.247 0.000 1.131 5 H CA -0.950 55.228 56.048 0.216 0.000 1.301 5 H CB 0.737 30.577 29.762 0.129 0.000 1.476 5 H HN 0.532 nan 8.280 nan 0.000 0.529 6 L N 2.201 123.584 121.223 0.267 0.000 2.499 6 L HA 0.052 4.391 4.340 -0.001 0.000 0.273 6 L C 0.077 177.140 176.870 0.321 0.000 1.195 6 L CA 0.454 55.449 54.840 0.258 0.000 0.882 6 L CB 0.021 42.199 42.059 0.199 0.000 1.133 6 L HN 0.656 nan 8.230 nan 0.000 0.483 7 E N 3.616 123.993 120.200 0.296 0.000 2.250 7 E HA 0.199 4.549 4.350 -0.001 0.000 0.269 7 E C 0.458 177.139 176.600 0.134 0.000 1.018 7 E CA -0.685 55.852 56.400 0.228 0.000 0.873 7 E CB 0.854 30.665 29.700 0.185 0.000 1.134 7 E HN 0.629 nan 8.360 nan 0.000 0.403 8 N N 1.523 120.203 118.700 -0.034 0.000 2.104 8 N HA -0.167 4.572 4.740 -0.001 0.000 0.190 8 N C 1.346 176.534 175.510 -0.536 0.000 1.024 8 N CA 1.182 53.972 53.050 -0.432 0.000 0.853 8 N CB -0.053 38.284 38.487 -0.250 0.000 1.008 8 N HN 0.340 nan 8.380 nan 0.000 0.424 9 R N 0.722 121.088 120.500 -0.223 0.000 2.293 9 R HA -0.034 4.305 4.340 -0.001 0.000 0.219 9 R C 0.285 176.514 176.300 -0.118 0.000 1.091 9 R CA 0.689 56.693 56.100 -0.160 0.000 1.004 9 R CB 0.000 30.258 30.300 -0.071 0.000 0.865 9 R HN 0.218 nan 8.270 nan 0.000 0.469 10 D N -0.023 120.336 120.400 -0.069 0.000 2.328 10 D HA 0.043 4.683 4.640 -0.001 0.000 0.221 10 D C -0.149 176.256 176.300 0.175 0.000 1.072 10 D CA 0.449 54.488 54.000 0.064 0.000 0.850 10 D CB 0.209 41.093 40.800 0.140 0.000 0.922 10 D HN 0.129 nan 8.370 nan 0.000 0.516 11 F N -1.807 118.157 119.950 0.024 0.000 2.654 11 F HA 0.584 5.110 4.527 -0.001 0.000 0.308 11 F C -1.513 174.299 175.800 0.020 0.000 1.108 11 F CA -1.392 56.621 58.000 0.022 0.000 0.957 11 F CB 0.930 39.948 39.000 0.030 0.000 1.309 11 F HN -0.370 nan 8.300 nan 0.000 0.446 12 V N 1.438 121.503 119.914 0.251 0.000 2.604 12 V HA 0.639 4.758 4.120 -0.001 0.000 0.305 12 V C -0.592 175.629 176.094 0.212 0.000 1.043 12 V CA -0.601 61.785 62.300 0.143 0.000 0.888 12 V CB 2.149 34.012 31.823 0.067 0.000 0.995 12 V HN 0.948 nan 8.190 nan 0.000 0.429 13 T N 3.418 118.077 114.554 0.175 0.000 2.758 13 T HA 0.566 4.916 4.350 -0.001 0.000 0.285 13 T C 0.495 175.244 174.700 0.082 0.000 0.981 13 T CA -0.258 61.930 62.100 0.146 0.000 0.965 13 T CB 1.413 70.378 68.868 0.162 0.000 0.927 13 T HN 0.936 nan 8.240 nan 0.000 0.448 14 G N 1.457 110.296 108.800 0.064 0.000 2.599 14 G HA2 0.309 4.268 3.960 -0.001 0.000 0.264 14 G HA3 0.309 4.268 3.960 -0.001 0.000 0.264 14 G C 1.066 175.987 174.900 0.035 0.000 1.200 14 G CA -0.463 44.662 45.100 0.043 0.000 0.896 14 G HN 0.622 nan 8.290 nan 0.000 0.536 15 T N -0.230 114.339 114.554 0.026 0.000 2.867 15 T HA -0.082 4.268 4.350 -0.001 0.000 0.268 15 T C 2.050 176.761 174.700 0.018 0.000 1.057 15 T CA 1.405 63.517 62.100 0.020 0.000 1.136 15 T CB -0.087 68.791 68.868 0.016 0.000 0.874 15 T HN 0.534 nan 8.240 nan 0.000 0.466 16 Q N -0.216 119.595 119.800 0.018 0.000 2.246 16 Q HA 0.364 4.703 4.340 -0.001 0.000 0.202 16 Q C 1.285 177.295 176.000 0.017 0.000 0.883 16 Q CA 0.147 55.959 55.803 0.015 0.000 0.952 16 Q CB 0.766 29.512 28.738 0.013 0.000 1.078 16 Q HN 0.511 nan 8.270 nan 0.000 0.493 17 G N 0.726 109.538 108.800 0.021 0.000 2.157 17 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.239 17 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.239 17 G C 0.202 175.117 174.900 0.025 0.000 0.982 17 G CA 0.068 45.181 45.100 0.021 0.000 0.650 17 G HN 0.291 nan 8.290 nan 0.000 0.527 18 T N 1.465 116.036 114.554 0.029 0.000 2.882 18 T HA 0.598 4.948 4.350 -0.001 0.000 0.287 18 T C 0.131 174.858 174.700 0.045 0.000 0.992 18 T CA 0.457 62.576 62.100 0.031 0.000 1.076 18 T CB 1.617 70.502 68.868 0.028 0.000 0.961 18 T HN 0.181 nan 8.240 nan 0.000 0.490 19 T N 3.523 118.103 114.554 0.044 0.000 2.792 19 T HA 0.490 4.840 4.350 -0.001 0.000 0.280 19 T C -0.165 174.571 174.700 0.060 0.000 0.990 19 T CA -0.724 61.414 62.100 0.063 0.000 0.960 19 T CB 1.097 69.978 68.868 0.021 0.000 0.939 19 T HN 0.222 nan 8.240 nan 0.000 0.439 20 R N 2.454 123.012 120.500 0.095 0.000 2.265 20 R HA 0.616 4.956 4.340 -0.001 0.000 0.328 20 R C -1.135 175.240 176.300 0.124 0.000 0.969 20 R CA -0.381 55.767 56.100 0.080 0.000 0.832 20 R CB 0.700 31.040 30.300 0.067 0.000 1.139 20 R HN 0.439 nan 8.270 nan 0.000 0.457 21 V N 3.393 123.357 119.914 0.084 0.000 2.459 21 V HA 0.474 4.593 4.120 -0.001 0.000 0.295 21 V C -0.153 175.984 176.094 0.072 0.000 1.029 21 V CA -0.628 61.738 62.300 0.110 0.000 0.874 21 V CB 2.108 33.951 31.823 0.033 0.000 0.985 21 V HN 0.741 nan 8.190 nan 0.000 0.438 22 T N 6.700 121.309 114.554 0.092 0.000 2.771 22 T HA 0.704 5.054 4.350 -0.001 0.000 0.281 22 T C -0.456 174.272 174.700 0.046 0.000 0.982 22 T CA -0.265 61.864 62.100 0.047 0.000 0.978 22 T CB 0.742 69.634 68.868 0.040 0.000 0.930 22 T HN 0.357 nan 8.240 nan 0.000 0.447 23 L N 2.723 123.957 121.223 0.018 0.000 2.354 23 L HA 0.756 5.096 4.340 -0.001 0.000 0.269 23 L C -0.764 176.116 176.870 0.017 0.000 1.005 23 L CA -1.297 53.556 54.840 0.021 0.000 0.819 23 L CB 2.190 44.255 42.059 0.010 0.000 1.311 23 L HN 0.306 nan 8.230 nan 0.000 0.423 24 V N 4.153 124.085 119.914 0.029 0.000 2.376 24 V HA 0.411 4.531 4.120 -0.001 0.000 0.287 24 V C -0.286 175.842 176.094 0.056 0.000 1.015 24 V CA -0.287 62.038 62.300 0.043 0.000 0.834 24 V CB 1.712 33.536 31.823 0.001 0.000 1.001 24 V HN 0.482 nan 8.190 nan 0.000 0.428 25 L N 5.996 127.275 121.223 0.093 0.000 2.318 25 L HA 0.549 4.889 4.340 -0.001 0.000 0.277 25 L C 0.448 177.416 176.870 0.164 0.000 1.008 25 L CA -0.493 54.413 54.840 0.110 0.000 0.846 25 L CB 1.393 43.508 42.059 0.094 0.000 1.220 25 L HN 0.674 nan 8.230 nan 0.000 0.423 26 E N 3.588 123.872 120.200 0.140 0.000 2.345 26 E HA 0.180 4.529 4.350 -0.001 0.000 0.259 26 E C -0.466 176.225 176.600 0.152 0.000 1.117 26 E CA -0.930 55.569 56.400 0.164 0.000 0.913 26 E CB 2.064 31.822 29.700 0.096 0.000 1.057 26 E HN 0.307 nan 8.360 nan 0.000 0.432 27 L N 1.478 122.782 121.223 0.136 0.000 2.534 27 L HA 0.223 4.562 4.340 -0.001 0.000 0.271 27 L C 1.198 178.118 176.870 0.083 0.000 1.178 27 L CA 2.016 56.916 54.840 0.101 0.000 0.907 27 L CB -0.278 41.804 42.059 0.038 0.000 1.164 27 L HN 0.902 nan 8.230 nan 0.000 0.482 28 G N 2.623 111.486 108.800 0.105 0.000 2.179 28 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.260 28 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.260 28 G C 0.444 175.364 174.900 0.032 0.000 0.977 28 G CA -0.017 45.107 45.100 0.039 0.000 0.641 28 G HN 1.222 nan 8.290 nan 0.000 0.533 29 G N -1.097 107.765 108.800 0.103 0.000 2.371 29 G HA2 0.595 4.555 3.960 -0.001 0.000 0.326 29 G HA3 0.595 4.555 3.960 -0.001 0.000 0.326 29 G C -0.105 174.876 174.900 0.135 0.000 1.127 29 G CA 0.247 45.401 45.100 0.090 0.000 0.885 29 G HN 1.289 nan 8.290 nan 0.000 0.477 30 c N 1.885 120.532 118.600 0.079 0.000 2.634 30 c HA 0.829 5.399 4.570 -0.001 0.000 0.313 30 c C -0.641 173.489 174.090 0.067 0.000 1.198 30 c CA -0.339 56.055 56.329 0.109 0.000 1.605 30 c CB 0.915 43.420 42.510 -0.008 0.000 2.196 30 c HN 0.603 nan 8.230 nan 0.000 0.486 31 V N 4.686 124.651 119.914 0.085 0.000 2.577 31 V HA 0.462 4.581 4.120 -0.001 0.000 0.303 31 V C 0.095 176.195 176.094 0.009 0.000 1.042 31 V CA -0.197 62.126 62.300 0.038 0.000 0.872 31 V CB 2.072 33.928 31.823 0.055 0.000 0.998 31 V HN 0.955 nan 8.190 nan 0.000 0.423 32 T N 6.552 121.060 114.554 -0.077 0.000 2.744 32 T HA 0.628 4.978 4.350 -0.001 0.000 0.291 32 T C -0.106 174.564 174.700 -0.051 0.000 0.957 32 T CA -0.019 62.016 62.100 -0.109 0.000 1.002 32 T CB 0.434 69.126 68.868 -0.294 0.000 0.919 32 T HN 0.654 nan 8.240 nan 0.000 0.468 33 I N 0.780 121.332 120.570 -0.030 0.000 2.493 33 I HA 0.884 5.053 4.170 -0.001 0.000 0.298 33 I C -0.286 175.843 176.117 0.019 0.000 0.998 33 I CA -0.642 60.648 61.300 -0.016 0.000 1.137 33 I CB 2.401 40.358 38.000 -0.071 0.000 1.310 33 I HN 0.525 nan 8.210 nan 0.000 0.445 34 T N 3.702 118.296 114.554 0.067 0.000 2.993 34 T HA 0.772 5.122 4.350 -0.001 0.000 0.312 34 T C -1.115 173.656 174.700 0.118 0.000 1.115 34 T CA -0.302 61.884 62.100 0.144 0.000 1.027 34 T CB 1.458 70.394 68.868 0.113 0.000 1.116 34 T HN 1.095 nan 8.240 nan 0.000 0.464 35 A N 3.275 126.187 122.820 0.152 0.000 2.356 35 A HA 0.766 5.086 4.320 -0.001 0.000 0.323 35 A C 0.018 177.574 177.584 -0.047 0.000 1.119 35 A CA -0.726 51.317 52.037 0.010 0.000 0.790 35 A CB 0.839 19.804 19.000 -0.059 0.000 1.273 35 A HN 0.830 nan 8.150 nan 0.000 0.452 36 E N 0.766 120.938 120.200 -0.046 0.000 2.868 36 E HA 0.141 4.491 4.350 -0.001 0.000 0.246 36 E C 1.148 177.707 176.600 -0.069 0.000 0.962 36 E CA 1.719 58.094 56.400 -0.041 0.000 0.955 36 E CB -0.069 29.613 29.700 -0.031 0.000 0.903 36 E HN 1.535 nan 8.360 nan 0.000 0.524 37 G N 3.540 112.310 108.800 -0.050 0.000 2.198 37 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.257 37 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.257 37 G C 0.030 174.876 174.900 -0.090 0.000 1.042 37 G CA 0.674 45.739 45.100 -0.058 0.000 0.791 37 G HN 0.426 nan 8.290 nan 0.000 0.502 38 K N 0.122 120.465 120.400 -0.096 0.000 2.502 38 K HA 0.494 4.814 4.320 -0.001 0.000 0.257 38 K C -2.598 174.011 176.600 0.015 0.000 0.938 38 K CA -1.979 54.228 56.287 -0.132 0.000 0.819 38 K CB 2.966 35.196 32.500 -0.451 0.000 1.333 38 K HN 0.015 nan 8.250 nan 0.000 0.434 39 P HA 0.025 nan 4.420 nan 0.000 0.268 39 P C -0.658 176.770 177.300 0.213 0.000 1.204 39 P CA -0.128 63.053 63.100 0.134 0.000 0.768 39 P CB 0.772 32.551 31.700 0.132 0.000 0.842 40 S N 3.235 119.013 115.700 0.130 0.000 2.549 40 S HA 0.225 4.695 4.470 -0.001 0.000 0.286 40 S C 0.573 175.217 174.600 0.075 0.000 1.314 40 S CA -0.119 58.143 58.200 0.103 0.000 1.062 40 S CB -0.105 63.119 63.200 0.040 0.000 0.865 40 S HN 0.381 nan 8.310 nan 0.000 0.498 41 M N 2.962 122.569 119.600 0.012 0.000 2.336 41 M HA 0.402 4.882 4.480 -0.001 0.000 0.342 41 M C -0.718 175.587 176.300 0.009 0.000 1.128 41 M CA -0.805 54.477 55.300 -0.029 0.000 1.016 41 M CB 1.483 33.952 32.600 -0.218 0.000 1.665 41 M HN 0.412 nan 8.290 nan 0.000 0.445 42 D N 2.059 122.518 120.400 0.098 0.000 2.193 42 D HA 0.572 5.212 4.640 -0.001 0.000 0.244 42 D C -0.853 175.619 176.300 0.287 0.000 1.064 42 D CA -0.091 54.014 54.000 0.176 0.000 0.845 42 D CB 1.855 42.780 40.800 0.209 0.000 1.148 42 D HN 0.202 nan 8.370 nan 0.000 0.464 43 V N 3.572 123.641 119.914 0.258 0.000 2.588 43 V HA 0.708 4.828 4.120 -0.001 0.000 0.304 43 V C -0.810 175.490 176.094 0.343 0.000 1.042 43 V CA -0.857 61.560 62.300 0.195 0.000 0.877 43 V CB 1.403 33.252 31.823 0.043 0.000 0.996 43 V HN 0.676 nan 8.190 nan 0.000 0.425 44 W N 4.726 126.030 121.300 0.006 0.000 3.146 44 W HA 0.751 5.411 4.660 -0.001 0.000 0.319 44 W C -2.189 174.352 176.519 0.037 0.000 1.258 44 W CA -1.306 56.048 57.345 0.015 0.000 1.189 44 W CB 1.391 30.853 29.460 0.004 0.000 1.412 44 W HN 0.478 nan 8.180 nan 0.000 0.567 45 L N 3.283 124.616 121.223 0.183 0.000 2.283 45 L HA 0.287 4.626 4.340 -0.001 0.000 0.287 45 L C 0.577 177.570 176.870 0.204 0.000 1.073 45 L CA 0.704 55.603 54.840 0.099 0.000 0.822 45 L CB 0.519 42.667 42.059 0.149 0.000 1.186 45 L HN 0.759 nan 8.230 nan 0.000 0.436 46 D N 3.515 123.942 120.400 0.045 0.000 2.183 46 D HA 0.309 4.949 4.640 -0.001 0.000 0.205 46 D C 0.038 176.413 176.300 0.125 0.000 0.962 46 D CA 1.139 55.255 54.000 0.194 0.000 0.849 46 D CB 0.507 41.355 40.800 0.080 0.000 0.978 46 D HN 0.679 nan 8.370 nan 0.000 0.488 47 A N -0.687 122.188 122.820 0.091 0.000 2.608 47 A HA 0.629 4.948 4.320 -0.001 0.000 0.292 47 A C -1.668 175.958 177.584 0.070 0.000 1.066 47 A CA -0.669 51.419 52.037 0.085 0.000 0.676 47 A CB 1.039 20.136 19.000 0.162 0.000 1.277 47 A HN 0.097 nan 8.150 nan 0.000 0.413 48 I N 1.713 122.310 120.570 0.046 0.000 2.512 48 I HA 0.611 4.781 4.170 -0.001 0.000 0.287 48 I C -0.961 175.175 176.117 0.031 0.000 1.069 48 I CA -0.476 60.667 61.300 -0.262 0.000 1.056 48 I CB 1.810 39.532 38.000 -0.462 0.000 1.229 48 I HN 0.870 nan 8.210 nan 0.000 0.429 49 Y N 3.544 123.765 120.300 -0.131 0.000 2.779 49 Y HA 0.575 5.125 4.550 -0.001 0.000 0.340 49 Y C -1.694 174.186 175.900 -0.034 0.000 1.252 49 Y CA -1.055 57.032 58.100 -0.022 0.000 1.072 49 Y CB 1.293 39.761 38.460 0.014 0.000 1.343 49 Y HN 0.505 nan 8.280 nan 0.000 0.450 50 Q N 1.152 121.096 119.800 0.240 0.000 2.347 50 Q HA 0.357 4.697 4.340 -0.001 0.000 0.271 50 Q C -1.659 174.491 176.000 0.250 0.000 1.064 50 Q CA -0.756 55.147 55.803 0.168 0.000 0.800 50 Q CB 2.431 31.285 28.738 0.192 0.000 1.304 50 Q HN 0.829 nan 8.270 nan 0.000 0.438 51 E N 2.310 122.620 120.200 0.185 0.000 2.259 51 E HA 0.079 4.429 4.350 -0.001 0.000 0.281 51 E C -0.798 175.791 176.600 -0.019 0.000 1.037 51 E CA -0.217 56.253 56.400 0.117 0.000 0.854 51 E CB 0.481 30.248 29.700 0.111 0.000 1.051 51 E HN 0.606 nan 8.360 nan 0.000 0.409 52 N N 3.535 122.192 118.700 -0.072 0.000 2.664 52 N HA -0.149 4.591 4.740 -0.001 0.000 0.296 52 N C -2.684 172.610 175.510 -0.360 0.000 1.153 52 N CA -0.135 52.762 53.050 -0.256 0.000 0.765 52 N CB -0.183 38.240 38.487 -0.106 0.000 0.962 52 N HN 0.225 nan 8.380 nan 0.000 0.564 53 P HA 0.189 nan 4.420 nan 0.000 0.272 53 P C -0.610 176.507 177.300 -0.305 0.000 1.223 53 P CA -0.403 62.419 63.100 -0.462 0.000 0.784 53 P CB 0.683 31.956 31.700 -0.712 0.000 0.923 54 A N 2.561 125.285 122.820 -0.159 0.000 2.498 54 A HA 0.110 4.430 4.320 -0.001 0.000 0.239 54 A C 0.226 177.807 177.584 -0.005 0.000 1.068 54 A CA 0.040 52.033 52.037 -0.073 0.000 0.766 54 A CB -0.284 18.670 19.000 -0.076 0.000 1.003 54 A HN 0.434 nan 8.150 nan 0.000 0.497 55 K N 0.984 121.393 120.400 0.014 0.000 2.249 55 K HA 0.336 4.655 4.320 -0.001 0.000 0.280 55 K C 0.885 177.404 176.600 -0.134 0.000 1.033 55 K CA 0.336 56.586 56.287 -0.063 0.000 0.946 55 K CB 1.058 33.530 32.500 -0.048 0.000 1.005 55 K HN 0.922 nan 8.250 nan 0.000 0.469 56 T N 0.504 114.963 114.554 -0.159 0.000 3.274 56 T HA 0.184 4.534 4.350 -0.001 0.000 0.186 56 T C 0.639 175.300 174.700 -0.066 0.000 0.799 56 T CA -0.377 61.633 62.100 -0.151 0.000 1.611 56 T CB -0.007 68.811 68.868 -0.084 0.000 2.155 56 T HN 0.368 nan 8.240 nan 0.000 0.427 57 R N 1.472 122.041 120.500 0.115 0.000 2.536 57 R HA 0.570 4.910 4.340 -0.001 0.000 0.279 57 R C -0.665 175.699 176.300 0.106 0.000 1.001 57 R CA -0.403 55.778 56.100 0.135 0.000 1.027 57 R CB 1.017 31.241 30.300 -0.128 0.000 1.096 57 R HN 0.577 nan 8.270 nan 0.000 0.502 58 E N 1.850 122.086 120.200 0.059 0.000 2.176 58 E HA 0.229 4.579 4.350 -0.001 0.000 0.267 58 E C -1.375 175.381 176.600 0.260 0.000 0.893 58 E CA -0.557 55.937 56.400 0.156 0.000 0.761 58 E CB 1.724 31.479 29.700 0.092 0.000 1.133 58 E HN 0.351 nan 8.360 nan 0.000 0.409 59 Y N 0.698 121.256 120.300 0.430 0.000 2.409 59 Y HA 0.232 4.782 4.550 -0.000 0.000 0.339 59 Y C 0.022 176.087 175.900 0.274 0.000 1.033 59 Y CA -0.966 57.359 58.100 0.375 0.000 1.094 59 Y CB 1.422 39.959 38.460 0.128 0.000 1.210 59 Y HN 0.513 nan 8.280 nan 0.000 0.456 60 c N 5.751 124.442 118.600 0.151 0.000 2.325 60 c HA 0.394 4.963 4.570 -0.001 0.000 0.347 60 c C 1.191 175.221 174.090 -0.101 0.000 1.263 60 c CA -0.438 55.698 56.329 -0.321 0.000 1.806 60 c CB -1.400 40.442 42.510 -1.113 0.000 2.405 60 c HN 1.013 nan 8.230 nan 0.000 0.537 61 L N 3.680 124.889 121.223 -0.023 0.000 2.416 61 L HA 0.257 4.597 4.340 -0.001 0.000 0.216 61 L C 0.926 177.813 176.870 0.029 0.000 1.098 61 L CA 0.529 55.372 54.840 0.006 0.000 0.840 61 L CB -0.304 41.784 42.059 0.049 0.000 0.981 61 L HN 0.772 nan 8.230 nan 0.000 0.462 62 H N -0.050 118.950 119.070 -0.117 0.000 3.224 62 H HA 0.469 5.025 4.556 -0.001 0.000 0.331 62 H C -0.738 174.496 175.328 -0.156 0.000 1.002 62 H CA -0.662 55.320 56.048 -0.109 0.000 1.473 62 H CB 1.360 31.086 29.762 -0.061 0.000 1.830 62 H HN 0.077 nan 8.280 nan 0.000 0.485 63 A N 4.365 127.150 122.820 -0.059 0.000 2.386 63 A HA 0.196 4.516 4.320 -0.001 0.000 0.248 63 A C -0.122 177.299 177.584 -0.273 0.000 1.082 63 A CA -0.314 51.595 52.037 -0.213 0.000 0.789 63 A CB 0.458 19.355 19.000 -0.171 0.000 1.025 63 A HN 0.728 nan 8.150 nan 0.000 0.490 64 K N 3.042 123.305 120.400 -0.228 0.000 2.473 64 K HA 0.469 4.788 4.320 -0.001 0.000 0.246 64 K C -1.358 175.166 176.600 -0.126 0.000 1.011 64 K CA -0.209 55.964 56.287 -0.190 0.000 0.984 64 K CB 0.194 32.608 32.500 -0.144 0.000 1.250 64 K HN 0.693 nan 8.250 nan 0.000 0.454 65 L N 3.375 124.528 121.223 -0.117 0.000 2.290 65 L HA 0.252 4.592 4.340 -0.001 0.000 0.284 65 L C 0.214 177.045 176.870 -0.065 0.000 1.078 65 L CA -0.545 54.241 54.840 -0.089 0.000 0.815 65 L CB 1.388 43.387 42.059 -0.099 0.000 1.162 65 L HN 0.620 nan 8.230 nan 0.000 0.435 66 S N 1.394 117.067 115.700 -0.046 0.000 2.530 66 S HA 0.532 5.002 4.470 -0.001 0.000 0.322 66 S C -0.677 173.909 174.600 -0.024 0.000 1.085 66 S CA -0.814 57.367 58.200 -0.032 0.000 1.096 66 S CB 1.224 64.411 63.200 -0.021 0.000 0.988 66 S HN 0.863 nan 8.310 nan 0.000 0.466 67 D N 0.880 121.266 120.400 -0.023 0.000 11.016 67 D HA -0.187 4.452 4.640 -0.001 0.000 0.361 67 D C -1.079 175.213 176.300 -0.014 0.000 3.114 67 D CA 0.572 54.562 54.000 -0.017 0.000 2.623 67 D CB -1.324 39.471 40.800 -0.009 0.000 1.149 67 D HN 0.534 nan 8.370 nan 0.000 0.935 68 T N 1.925 116.474 114.554 -0.009 0.000 2.864 68 T HA 0.409 4.758 4.350 -0.001 0.000 0.299 68 T C -0.525 174.181 174.700 0.009 0.000 1.011 68 T CA -1.025 61.079 62.100 0.006 0.000 0.975 68 T CB 1.085 69.950 68.868 -0.005 0.000 0.962 68 T HN 0.368 nan 8.240 nan 0.000 0.448 69 K N 3.080 123.489 120.400 0.016 0.000 2.227 69 K HA 0.601 4.921 4.320 -0.001 0.000 0.280 69 K C -0.500 176.101 176.600 0.000 0.000 1.041 69 K CA -0.475 55.815 56.287 0.005 0.000 0.905 69 K CB 1.887 34.388 32.500 0.001 0.000 1.068 69 K HN 0.331 nan 8.250 nan 0.000 0.470 70 V N 1.238 121.147 119.914 -0.009 0.000 2.769 70 V HA 0.730 4.850 4.120 -0.001 0.000 0.312 70 V C -0.498 175.580 176.094 -0.026 0.000 1.061 70 V CA -1.077 61.211 62.300 -0.021 0.000 0.931 70 V CB 1.869 33.681 31.823 -0.019 0.000 1.010 70 V HN 0.838 nan 8.190 nan 0.000 0.433 71 A N 2.601 125.399 122.820 -0.037 0.000 2.408 71 A HA 0.973 5.293 4.320 -0.001 0.000 0.295 71 A C -0.476 177.085 177.584 -0.037 0.000 1.040 71 A CA -0.035 51.984 52.037 -0.031 0.000 0.707 71 A CB 1.632 20.614 19.000 -0.030 0.000 1.235 71 A HN 1.501 nan 8.150 nan 0.000 0.418 72 A N 2.198 125.000 122.820 -0.030 0.000 2.435 72 A HA 1.029 5.348 4.320 -0.001 0.000 0.296 72 A C -0.596 176.975 177.584 -0.021 0.000 1.147 72 A CA -0.788 51.230 52.037 -0.032 0.000 0.775 72 A CB 1.411 20.390 19.000 -0.036 0.000 1.340 72 A HN 0.735 nan 8.150 nan 0.000 0.427 73 R N -0.902 119.585 120.500 -0.021 0.000 2.707 73 R HA 0.468 4.807 4.340 -0.001 0.000 0.272 73 R C -1.277 175.016 176.300 -0.011 0.000 1.011 73 R CA -0.408 55.686 56.100 -0.011 0.000 0.893 73 R CB 1.104 31.397 30.300 -0.010 0.000 1.233 73 R HN 0.803 nan 8.270 nan 0.000 0.464 74 c N 1.574 120.175 118.600 0.002 0.000 2.580 74 c HA 0.209 4.779 4.570 -0.001 0.000 0.371 74 c C -0.932 173.159 174.090 0.002 0.000 1.308 74 c CA -1.184 55.148 56.329 0.004 0.000 2.428 74 c CB 0.612 43.138 42.510 0.026 0.000 2.529 74 c HN 0.538 nan 8.230 nan 0.000 0.657 75 P HA -0.095 nan 4.420 nan 0.000 0.229 75 P C 1.050 178.359 177.300 0.015 0.000 1.147 75 P CA 1.763 64.866 63.100 0.005 0.000 0.766 75 P CB -0.004 31.702 31.700 0.010 0.000 0.775 76 T N -7.899 106.667 114.554 0.020 0.000 3.010 76 T HA 0.215 4.565 4.350 -0.001 0.000 0.252 76 T C 0.768 175.477 174.700 0.016 0.000 0.963 76 T CA -0.197 61.916 62.100 0.022 0.000 0.952 76 T CB -0.167 68.720 68.868 0.032 0.000 1.182 76 T HN -0.218 nan 8.240 nan 0.000 0.495 77 M N 2.771 122.380 119.600 0.015 0.000 2.248 77 M HA 0.426 4.906 4.480 -0.001 0.000 0.337 77 M C 1.545 177.848 176.300 0.005 0.000 1.121 77 M CA -0.634 54.673 55.300 0.011 0.000 1.155 77 M CB -0.344 32.263 32.600 0.011 0.000 1.514 77 M HN 0.369 nan 8.290 nan 0.000 0.452 78 G N 3.547 112.349 108.800 0.004 0.000 2.268 78 G HA2 0.154 4.114 3.960 -0.001 0.000 0.330 78 G HA3 0.154 4.114 3.960 -0.001 0.000 0.330 78 G C -2.245 172.653 174.900 -0.004 0.000 1.413 78 G CA -0.489 44.611 45.100 0.000 0.000 1.094 78 G HN 0.566 nan 8.290 nan 0.000 0.581 79 P HA 0.411 nan 4.420 nan 0.000 0.278 79 P C -0.512 176.780 177.300 -0.014 0.000 1.238 79 P CA -0.123 62.969 63.100 -0.013 0.000 0.794 79 P CB 1.313 33.006 31.700 -0.011 0.000 0.955 80 A N 2.746 125.552 122.820 -0.023 0.000 2.351 80 A HA 0.627 4.946 4.320 -0.001 0.000 0.257 80 A C 0.491 178.059 177.584 -0.027 0.000 1.087 80 A CA 0.123 52.145 52.037 -0.025 0.000 0.798 80 A CB -0.195 18.784 19.000 -0.036 0.000 1.033 80 A HN 0.700 nan 8.150 nan 0.000 0.488 81 T N -0.782 113.760 114.554 -0.020 0.000 2.868 81 T HA 0.687 5.037 4.350 -0.001 0.000 0.306 81 T C -0.891 173.798 174.700 -0.018 0.000 1.224 81 T CA -0.653 61.437 62.100 -0.017 0.000 1.012 81 T CB 0.881 69.754 68.868 0.008 0.000 1.221 81 T HN 0.570 nan 8.240 nan 0.000 0.499 82 L N 1.389 122.598 121.223 -0.024 0.000 2.422 82 L HA 0.683 5.023 4.340 -0.001 0.000 0.264 82 L C 1.528 178.394 176.870 -0.006 0.000 0.984 82 L CA -1.290 53.538 54.840 -0.020 0.000 0.819 82 L CB 2.090 44.128 42.059 -0.036 0.000 1.330 82 L HN 0.990 nan 8.230 nan 0.000 0.410 83 A N 1.355 124.180 122.820 0.007 0.000 1.940 83 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 83 A C 1.690 179.284 177.584 0.017 0.000 1.176 83 A CA 1.794 53.846 52.037 0.024 0.000 0.631 83 A CB -0.303 18.708 19.000 0.019 0.000 0.814 83 A HN 0.877 nan 8.150 nan 0.000 0.446 84 E N 0.280 120.476 120.200 -0.007 0.000 2.204 84 E HA -0.154 4.196 4.350 -0.001 0.000 0.195 84 E C 1.734 178.296 176.600 -0.062 0.000 0.990 84 E CA 1.113 57.503 56.400 -0.018 0.000 0.821 84 E CB -0.274 29.418 29.700 -0.013 0.000 0.750 84 E HN 0.733 nan 8.360 nan 0.000 0.477 85 E N -0.089 120.039 120.200 -0.120 0.000 2.273 85 E HA -0.164 4.186 4.350 -0.001 0.000 0.198 85 E C 0.214 176.515 176.600 -0.498 0.000 1.002 85 E CA 0.812 57.033 56.400 -0.297 0.000 0.828 85 E CB -0.022 29.460 29.700 -0.362 0.000 0.747 85 E HN 0.410 nan 8.360 nan 0.000 0.491 86 H N 0.026 119.088 119.070 -0.014 0.000 2.471 86 H HA 0.354 4.910 4.556 -0.000 0.000 0.234 86 H C -0.466 174.855 175.328 -0.012 0.000 1.388 86 H CA -0.031 56.009 56.048 -0.014 0.000 1.198 86 H CB 0.162 29.915 29.762 -0.014 0.000 1.714 86 H HN 0.103 nan 8.280 nan 0.000 0.536 87 Q N -0.154 119.673 119.800 0.046 0.000 2.462 87 Q HA 0.486 4.825 4.340 -0.001 0.000 0.285 87 Q C 0.157 176.163 176.000 0.010 0.000 1.035 87 Q CA -1.189 54.632 55.803 0.030 0.000 0.799 87 Q CB 2.756 31.506 28.738 0.021 0.000 1.452 87 Q HN 0.422 nan 8.270 nan 0.000 0.404 88 G N -0.835 107.967 108.800 0.004 0.000 2.537 88 G HA2 0.449 4.408 3.960 -0.001 0.000 0.273 88 G HA3 0.449 4.408 3.960 -0.001 0.000 0.273 88 G C 0.668 175.572 174.900 0.007 0.000 1.189 88 G CA 0.136 45.232 45.100 -0.006 0.000 0.881 88 G HN 0.959 nan 8.290 nan 0.000 0.535 89 G N -0.958 107.853 108.800 0.018 0.000 2.198 89 G HA2 0.049 4.009 3.960 -0.001 0.000 0.260 89 G HA3 0.049 4.009 3.960 -0.001 0.000 0.260 89 G C 0.387 175.307 174.900 0.033 0.000 1.025 89 G CA 1.267 46.397 45.100 0.050 0.000 0.769 89 G HN 1.964 nan 8.290 nan 0.000 0.507 90 T N -3.404 111.163 114.554 0.021 0.000 2.909 90 T HA 0.698 5.047 4.350 -0.001 0.000 0.299 90 T C -0.686 174.034 174.700 0.032 0.000 1.073 90 T CA -0.513 61.599 62.100 0.021 0.000 0.999 90 T CB 2.956 71.830 68.868 0.010 0.000 1.098 90 T HN 0.874 nan 8.240 nan 0.000 0.477 91 V N 1.998 121.955 119.914 0.070 0.000 2.409 91 V HA 0.592 4.712 4.120 -0.001 0.000 0.291 91 V C -0.123 176.131 176.094 0.266 0.000 1.020 91 V CA -0.629 61.757 62.300 0.143 0.000 0.848 91 V CB 0.955 32.852 31.823 0.123 0.000 0.990 91 V HN 1.237 nan 8.190 nan 0.000 0.430 92 c N 4.504 123.180 118.600 0.127 0.000 2.779 92 c HA 0.805 5.375 4.570 -0.001 0.000 0.314 92 c C -0.277 173.562 174.090 -0.418 0.000 1.231 92 c CA -1.042 55.226 56.329 -0.102 0.000 1.652 92 c CB 2.100 44.528 42.510 -0.136 0.000 2.198 92 c HN 0.782 nan 8.230 nan 0.000 0.483 93 K N 1.550 121.462 120.400 -0.814 0.000 2.513 93 K HA 0.480 4.800 4.320 -0.001 0.000 0.251 93 K C -1.272 175.037 176.600 -0.484 0.000 0.939 93 K CA -0.285 55.530 56.287 -0.787 0.000 0.793 93 K CB 1.625 33.259 32.500 -1.442 0.000 1.241 93 K HN 0.826 nan 8.250 nan 0.000 0.431 94 R N 1.983 122.306 120.500 -0.294 0.000 2.589 94 R HA 0.480 4.819 4.340 -0.001 0.000 0.293 94 R C -0.316 175.889 176.300 -0.159 0.000 0.963 94 R CA -0.780 55.200 56.100 -0.199 0.000 0.905 94 R CB 1.480 31.694 30.300 -0.142 0.000 1.144 94 R HN 0.632 nan 8.270 nan 0.000 0.459 95 D N -0.106 120.216 120.400 -0.131 0.000 3.309 95 D HA 0.211 4.850 4.640 -0.001 0.000 0.335 95 D C -1.236 175.017 176.300 -0.079 0.000 1.393 95 D CA -0.355 53.585 54.000 -0.101 0.000 0.963 95 D CB 1.780 42.514 40.800 -0.111 0.000 1.431 95 D HN 0.236 nan 8.370 nan 0.000 0.583 96 Q N 0.261 120.019 119.800 -0.069 0.000 2.331 96 Q HA 0.500 4.839 4.340 -0.001 0.000 0.272 96 Q C -0.944 175.022 176.000 -0.057 0.000 1.062 96 Q CA -0.693 55.077 55.803 -0.056 0.000 0.806 96 Q CB 2.242 30.954 28.738 -0.042 0.000 1.312 96 Q HN 0.498 nan 8.270 nan 0.000 0.431 97 S N 0.548 116.216 115.700 -0.055 0.000 2.638 97 S HA 0.527 4.997 4.470 -0.001 0.000 0.302 97 S C -0.543 174.027 174.600 -0.051 0.000 1.096 97 S CA -0.851 57.317 58.200 -0.053 0.000 0.953 97 S CB 1.823 64.989 63.200 -0.056 0.000 1.107 97 S HN 0.356 nan 8.310 nan 0.000 0.503 98 D N 1.545 121.915 120.400 -0.050 0.000 2.312 98 D HA 0.409 5.048 4.640 -0.001 0.000 0.252 98 D C -0.162 176.069 176.300 -0.116 0.000 1.150 98 D CA -0.112 53.848 54.000 -0.067 0.000 0.870 98 D CB 0.703 41.474 40.800 -0.048 0.000 1.153 98 D HN 0.300 nan 8.370 nan 0.000 0.457 99 R N 1.056 121.458 120.500 -0.164 0.000 2.807 99 R HA 0.825 5.165 4.340 -0.001 0.000 0.276 99 R C 0.356 176.361 176.300 -0.491 0.000 0.979 99 R CA -0.983 54.977 56.100 -0.233 0.000 0.928 99 R CB 1.997 32.214 30.300 -0.138 0.000 1.191 99 R HN 0.592 nan 8.270 nan 0.000 0.471 100 G N -0.226 108.209 108.800 -0.609 0.000 2.604 100 G HA2 0.186 4.146 3.960 -0.001 0.000 0.242 100 G HA3 0.186 4.146 3.960 -0.001 0.000 0.242 100 G C -0.645 173.982 174.900 -0.455 0.000 1.208 100 G CA -0.437 43.920 45.100 -1.238 0.000 0.912 100 G HN 0.419 nan 8.290 nan 0.000 0.502 101 W N 0.975 122.066 121.300 -0.349 0.000 2.658 101 W HA 0.214 4.873 4.660 -0.001 0.000 0.263 101 W C 2.301 178.823 176.519 0.005 0.000 1.274 101 W CA 0.775 58.119 57.345 -0.003 0.000 1.343 101 W CB -1.061 28.505 29.460 0.176 0.000 1.106 101 W HN 0.621 nan 8.180 nan 0.000 0.615 102 G N 1.480 110.354 108.800 0.122 0.000 2.470 102 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.220 102 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.220 102 G C 0.658 175.587 174.900 0.048 0.000 1.121 102 G CA 1.095 46.249 45.100 0.090 0.000 0.766 102 G HN 0.389 nan 8.290 nan 0.000 0.553 103 N N -2.309 116.394 118.700 0.005 0.000 2.497 103 N HA 0.185 4.924 4.740 -0.001 0.000 0.284 103 N C 0.085 175.609 175.510 0.025 0.000 1.459 103 N CA -0.750 52.257 53.050 -0.072 0.000 0.899 103 N CB -0.561 37.855 38.487 -0.119 0.000 1.316 103 N HN 0.486 nan 8.380 nan 0.000 0.500 104 H N -2.188 116.901 119.070 0.032 0.000 2.903 104 H HA -0.160 4.396 4.556 -0.001 0.000 0.285 104 H C -0.884 174.474 175.328 0.050 0.000 1.231 104 H CA 0.181 56.254 56.048 0.042 0.000 1.135 104 H CB -1.811 27.963 29.762 0.021 0.000 1.328 104 H HN 0.459 nan 8.280 nan 0.000 0.388 105 c N -0.231 118.477 118.600 0.180 0.000 2.561 105 c HA 0.446 5.015 4.570 -0.001 0.000 0.319 105 c C 2.163 176.400 174.090 0.245 0.000 1.198 105 c CA 0.056 56.466 56.329 0.135 0.000 1.665 105 c CB 1.341 43.870 42.510 0.030 0.000 2.258 105 c HN 0.657 nan 8.230 nan 0.000 0.493 106 G N 1.682 110.607 108.800 0.208 0.000 2.575 106 G HA2 0.004 3.964 3.960 -0.001 0.000 0.215 106 G HA3 0.004 3.964 3.960 -0.001 0.000 0.215 106 G C 0.525 175.664 174.900 0.399 0.000 1.262 106 G CA 0.700 45.974 45.100 0.289 0.000 0.807 106 G HN 0.665 nan 8.290 nan 0.000 0.567 107 L N -0.578 120.783 121.223 0.230 0.000 2.468 107 L HA 0.456 4.796 4.340 -0.001 0.000 0.254 107 L C -0.502 176.444 176.870 0.126 0.000 1.171 107 L CA -0.898 54.066 54.840 0.208 0.000 0.809 107 L CB 0.798 42.936 42.059 0.131 0.000 1.155 107 L HN 0.023 nan 8.230 nan 0.000 0.473 108 F N 0.176 120.042 119.950 -0.141 0.000 2.420 108 F HA 0.696 5.222 4.527 -0.001 0.000 0.342 108 F C 0.679 176.418 175.800 -0.102 0.000 1.113 108 F CA -0.177 57.711 58.000 -0.187 0.000 1.059 108 F CB 1.518 40.348 39.000 -0.283 0.000 1.128 108 F HN 0.482 nan 8.300 nan 0.000 0.475 109 G N 2.928 111.732 108.800 0.007 0.000 2.337 109 G HA2 0.149 4.108 3.960 -0.001 0.000 0.298 109 G HA3 0.149 4.108 3.960 -0.001 0.000 0.298 109 G C -1.765 173.117 174.900 -0.029 0.000 1.335 109 G CA -1.274 43.831 45.100 0.009 0.000 0.875 109 G HN 0.210 nan 8.290 nan 0.000 0.579 110 K N 0.030 120.419 120.400 -0.018 0.000 2.401 110 K HA 0.522 4.841 4.320 -0.001 0.000 0.278 110 K C 0.544 177.126 176.600 -0.029 0.000 1.018 110 K CA 0.355 56.625 56.287 -0.028 0.000 0.981 110 K CB 1.129 33.617 32.500 -0.021 0.000 0.933 110 K HN 0.979 nan 8.250 nan 0.000 0.477 111 G N 0.338 109.115 108.800 -0.038 0.000 2.482 111 G HA2 0.244 4.204 3.960 -0.001 0.000 0.317 111 G HA3 0.244 4.204 3.960 -0.001 0.000 0.317 111 G C -0.670 174.207 174.900 -0.039 0.000 1.241 111 G CA -0.509 44.570 45.100 -0.035 0.000 0.967 111 G HN 0.441 nan 8.290 nan 0.000 0.482 112 S N 0.078 115.757 115.700 -0.034 0.000 2.562 112 S HA 0.501 4.971 4.470 -0.001 0.000 0.281 112 S C -0.082 174.488 174.600 -0.050 0.000 1.333 112 S CA -0.264 57.912 58.200 -0.041 0.000 1.052 112 S CB 0.109 63.289 63.200 -0.033 0.000 0.884 112 S HN 0.697 nan 8.310 nan 0.000 0.506 113 I N 4.066 124.597 120.570 -0.065 0.000 2.743 113 I HA 0.611 4.780 4.170 -0.001 0.000 0.292 113 I C -1.615 174.439 176.117 -0.105 0.000 1.343 113 I CA -0.587 60.667 61.300 -0.076 0.000 1.038 113 I CB 1.865 39.818 38.000 -0.077 0.000 1.311 113 I HN 0.563 nan 8.210 nan 0.000 0.426 114 V N 6.727 126.576 119.914 -0.109 0.000 2.888 114 V HA 0.969 5.089 4.120 -0.001 0.000 0.309 114 V C -1.215 174.793 176.094 -0.144 0.000 1.114 114 V CA 0.035 62.244 62.300 -0.152 0.000 0.940 114 V CB 1.964 33.707 31.823 -0.134 0.000 1.021 114 V HN 0.936 nan 8.190 nan 0.000 0.426 115 A N 4.780 127.471 122.820 -0.215 0.000 2.393 115 A HA 0.888 5.208 4.320 -0.001 0.000 0.306 115 A C -0.845 176.683 177.584 -0.094 0.000 1.050 115 A CA -0.404 51.564 52.037 -0.115 0.000 0.724 115 A CB 1.588 20.564 19.000 -0.041 0.000 1.248 115 A HN 1.061 nan 8.150 nan 0.000 0.424 116 c N 0.452 119.075 118.600 0.039 0.000 2.889 116 c HA 0.904 5.473 4.570 -0.001 0.000 0.307 116 c C -0.330 173.835 174.090 0.125 0.000 1.251 116 c CA -0.547 55.840 56.329 0.097 0.000 1.593 116 c CB 1.568 44.086 42.510 0.013 0.000 2.104 116 c HN 1.037 nan 8.230 nan 0.000 0.476 117 V N 1.937 121.923 119.914 0.120 0.000 2.932 117 V HA 0.507 4.627 4.120 -0.001 0.000 0.307 117 V C -1.079 175.027 176.094 0.020 0.000 1.147 117 V CA -0.527 61.798 62.300 0.042 0.000 0.951 117 V CB 2.041 33.857 31.823 -0.011 0.000 1.031 117 V HN 0.929 nan 8.190 nan 0.000 0.426 118 K N 3.854 124.255 120.400 0.001 0.000 2.270 118 K HA 0.745 5.065 4.320 -0.001 0.000 0.276 118 K C -0.323 176.268 176.600 -0.015 0.000 1.023 118 K CA 0.169 56.457 56.287 0.001 0.000 0.955 118 K CB 1.592 34.094 32.500 0.003 0.000 0.975 118 K HN 0.911 nan 8.250 nan 0.000 0.471 119 A N 1.921 124.739 122.820 -0.004 0.000 2.332 119 A HA 0.695 5.015 4.320 -0.001 0.000 0.300 119 A C -1.004 176.581 177.584 0.001 0.000 1.153 119 A CA -0.504 51.513 52.037 -0.034 0.000 0.764 119 A CB 1.231 20.199 19.000 -0.052 0.000 1.174 119 A HN 0.731 nan 8.150 nan 0.000 0.467 120 A N 0.783 123.578 122.820 -0.042 0.000 2.443 120 A HA 0.803 5.123 4.320 -0.001 0.000 0.278 120 A C -0.600 176.887 177.584 -0.163 0.000 1.252 120 A CA -0.515 51.542 52.037 0.033 0.000 0.816 120 A CB 0.846 19.896 19.000 0.084 0.000 1.369 120 A HN 1.389 nan 8.150 nan 0.000 0.446 121 c N -0.003 118.565 118.600 -0.053 0.000 2.355 121 c HA 0.668 5.238 4.570 -0.001 0.000 0.332 121 c C 0.286 174.346 174.090 -0.050 0.000 1.255 121 c CA -0.345 55.875 56.329 -0.183 0.000 1.792 121 c CB 0.402 42.784 42.510 -0.213 0.000 2.300 121 c HN 0.928 nan 8.230 nan 0.000 0.515 122 E N 2.424 122.554 120.200 -0.116 0.000 2.452 122 E HA 0.385 4.735 4.350 -0.001 0.000 0.261 122 E C 0.296 176.899 176.600 0.004 0.000 0.987 122 E CA 0.375 56.718 56.400 -0.094 0.000 0.926 122 E CB 0.775 30.365 29.700 -0.183 0.000 0.934 122 E HN 0.834 nan 8.360 nan 0.000 0.452 123 A N 4.638 127.470 122.820 0.019 0.000 2.561 123 A HA 0.038 4.357 4.320 -0.001 0.000 0.234 123 A C 0.227 177.851 177.584 0.068 0.000 1.055 123 A CA 0.263 52.332 52.037 0.053 0.000 0.756 123 A CB 0.075 19.100 19.000 0.041 0.000 0.986 123 A HN 0.737 nan 8.150 nan 0.000 0.505 124 K N -0.168 120.285 120.400 0.089 0.000 3.274 124 K HA -0.128 4.191 4.320 -0.001 0.000 0.300 124 K C -0.082 176.586 176.600 0.113 0.000 1.230 124 K CA 1.589 57.935 56.287 0.099 0.000 0.884 124 K CB -1.154 31.395 32.500 0.082 0.000 1.242 124 K HN 0.758 nan 8.250 nan 0.000 0.467 125 K N 0.981 121.451 120.400 0.116 0.000 2.699 125 K HA 0.207 4.526 4.320 -0.001 0.000 0.210 125 K C 0.213 176.897 176.600 0.140 0.000 1.076 125 K CA -0.062 56.298 56.287 0.121 0.000 1.109 125 K CB 0.634 33.199 32.500 0.108 0.000 0.862 125 K HN 0.178 nan 8.250 nan 0.000 0.470 126 K N 0.382 120.893 120.400 0.186 0.000 2.118 126 K HA 0.567 4.887 4.320 -0.001 0.000 0.254 126 K C -0.584 176.171 176.600 0.258 0.000 0.961 126 K CA -0.567 55.873 56.287 0.255 0.000 0.876 126 K CB 1.790 34.466 32.500 0.293 0.000 1.077 126 K HN 0.005 nan 8.250 nan 0.000 0.440 127 A N 1.946 124.957 122.820 0.317 0.000 2.323 127 A HA 0.356 4.675 4.320 -0.001 0.000 0.305 127 A C -0.728 177.091 177.584 0.392 0.000 1.275 127 A CA -0.583 51.664 52.037 0.350 0.000 0.804 127 A CB 0.749 19.962 19.000 0.354 0.000 1.152 127 A HN 0.566 nan 8.150 nan 0.000 0.487 128 T N 1.604 116.332 114.554 0.289 0.000 2.829 128 T HA 0.617 4.967 4.350 -0.001 0.000 0.282 128 T C 0.562 175.287 174.700 0.042 0.000 0.990 128 T CA 0.001 62.192 62.100 0.153 0.000 1.028 128 T CB 1.646 70.519 68.868 0.008 0.000 0.951 128 T HN 0.863 nan 8.240 nan 0.000 0.460 129 G N 1.929 110.714 108.800 -0.025 0.000 2.356 129 G HA2 0.560 4.520 3.960 -0.001 0.000 0.322 129 G HA3 0.560 4.520 3.960 -0.001 0.000 0.322 129 G C -0.974 173.606 174.900 -0.532 0.000 1.125 129 G CA -0.448 44.435 45.100 -0.362 0.000 0.885 129 G HN 0.690 nan 8.290 nan 0.000 0.467 130 H N 0.427 119.343 119.070 -0.256 0.000 2.622 130 H HA 0.529 5.085 4.556 -0.001 0.000 0.363 130 H C -0.912 174.197 175.328 -0.365 0.000 1.151 130 H CA -0.497 55.374 56.048 -0.295 0.000 1.184 130 H CB 2.482 32.035 29.762 -0.348 0.000 1.643 130 H HN 0.265 nan 8.280 nan 0.000 0.531 131 V N 3.452 123.245 119.914 -0.202 0.000 2.555 131 V HA 0.182 4.302 4.120 -0.001 0.000 0.302 131 V C -0.687 175.287 176.094 -0.200 0.000 1.038 131 V CA -0.659 61.529 62.300 -0.186 0.000 0.887 131 V CB 1.366 33.124 31.823 -0.108 0.000 0.991 131 V HN 0.550 nan 8.190 nan 0.000 0.434 132 Y N 2.143 122.407 120.300 -0.060 0.000 2.300 132 Y HA 0.358 4.908 4.550 -0.001 0.000 0.328 132 Y C 0.596 176.466 175.900 -0.050 0.000 1.270 132 Y CA -0.394 57.669 58.100 -0.062 0.000 1.352 132 Y CB 0.714 39.153 38.460 -0.035 0.000 1.286 132 Y HN 0.517 nan 8.280 nan 0.000 0.536 133 D N 1.073 121.561 120.400 0.147 0.000 2.461 133 D HA 0.318 4.958 4.640 -0.001 0.000 0.240 133 D C 0.591 176.928 176.300 0.063 0.000 1.094 133 D CA -0.113 53.926 54.000 0.066 0.000 0.868 133 D CB 1.453 42.269 40.800 0.027 0.000 1.062 133 D HN 0.708 nan 8.370 nan 0.000 0.530 134 A N 4.371 127.222 122.820 0.051 0.000 1.971 134 A HA -0.299 4.020 4.320 -0.001 0.000 0.222 134 A C 1.618 179.219 177.584 0.030 0.000 1.182 134 A CA 1.782 53.838 52.037 0.031 0.000 0.649 134 A CB -0.412 18.600 19.000 0.020 0.000 0.818 134 A HN 0.629 nan 8.150 nan 0.000 0.458 135 N N -1.042 117.670 118.700 0.021 0.000 2.461 135 N HA 0.059 4.798 4.740 -0.001 0.000 0.188 135 N C 1.075 176.593 175.510 0.014 0.000 1.134 135 N CA 0.685 53.744 53.050 0.015 0.000 0.878 135 N CB 0.136 38.627 38.487 0.005 0.000 0.972 135 N HN 0.540 nan 8.380 nan 0.000 0.456 136 K N 0.021 120.430 120.400 0.014 0.000 2.358 136 K HA 0.261 4.581 4.320 -0.001 0.000 0.200 136 K C -0.263 176.320 176.600 -0.028 0.000 1.030 136 K CA -0.080 56.206 56.287 -0.003 0.000 1.097 136 K CB 0.812 33.313 32.500 0.001 0.000 0.862 136 K HN 0.143 nan 8.250 nan 0.000 0.534 137 I N 2.243 122.802 120.570 -0.018 0.000 2.416 137 I HA 0.036 4.206 4.170 -0.001 0.000 0.288 137 I C -0.020 176.021 176.117 -0.126 0.000 1.051 137 I CA -0.491 60.740 61.300 -0.114 0.000 1.375 137 I CB 1.108 39.038 38.000 -0.117 0.000 1.407 137 I HN -0.265 nan 8.210 nan 0.000 0.516 138 V N 7.548 127.214 119.914 -0.413 0.000 2.481 138 V HA 0.206 4.325 4.120 -0.001 0.000 0.286 138 V C -0.735 175.109 176.094 -0.417 0.000 1.042 138 V CA -0.452 61.626 62.300 -0.370 0.000 0.928 138 V CB 1.052 32.509 31.823 -0.609 0.000 0.986 138 V HN 0.367 nan 8.190 nan 0.000 0.462 139 Y N 1.720 121.933 120.300 -0.144 0.000 2.345 139 Y HA 0.442 4.992 4.550 -0.001 0.000 0.331 139 Y C 0.659 176.577 175.900 0.030 0.000 0.959 139 Y CA -0.688 57.389 58.100 -0.039 0.000 1.204 139 Y CB 1.689 40.154 38.460 0.007 0.000 1.135 139 Y HN 0.525 nan 8.280 nan 0.000 0.477 140 T N 4.262 118.883 114.554 0.112 0.000 2.744 140 T HA 0.498 4.848 4.350 -0.001 0.000 0.291 140 T C -0.186 174.525 174.700 0.018 0.000 0.957 140 T CA -0.464 61.678 62.100 0.069 0.000 1.002 140 T CB 0.455 69.369 68.868 0.077 0.000 0.919 140 T HN 0.250 nan 8.240 nan 0.000 0.468 141 V N 4.739 124.661 119.914 0.014 0.000 2.547 141 V HA 0.533 4.652 4.120 -0.001 0.000 0.299 141 V C 0.042 175.950 176.094 -0.309 0.000 1.040 141 V CA -0.812 61.420 62.300 -0.114 0.000 0.913 141 V CB 1.851 33.716 31.823 0.069 0.000 0.992 141 V HN 0.731 nan 8.190 nan 0.000 0.449 142 K N 2.450 122.436 120.400 -0.691 0.000 2.371 142 K HA 0.804 5.123 4.320 -0.001 0.000 0.251 142 K C -1.693 174.457 176.600 -0.750 0.000 0.934 142 K CA -0.720 55.069 56.287 -0.830 0.000 0.798 142 K CB 2.633 34.358 32.500 -1.291 0.000 1.204 142 K HN 0.418 nan 8.250 nan 0.000 0.427 143 V N 1.549 121.242 119.914 -0.369 0.000 2.540 143 V HA 0.448 4.568 4.120 -0.001 0.000 0.302 143 V C -0.685 175.405 176.094 -0.007 0.000 1.035 143 V CA -0.723 61.493 62.300 -0.141 0.000 0.873 143 V CB 1.626 33.387 31.823 -0.104 0.000 0.992 143 V HN 0.833 nan 8.190 nan 0.000 0.428 144 E N 5.126 125.419 120.200 0.155 0.000 2.321 144 E HA 0.508 4.858 4.350 -0.001 0.000 0.278 144 E C -2.932 173.768 176.600 0.168 0.000 0.902 144 E CA -1.951 54.566 56.400 0.195 0.000 0.758 144 E CB 3.405 33.317 29.700 0.354 0.000 1.213 144 E HN 0.403 nan 8.360 nan 0.000 0.426 145 P HA -0.011 nan 4.420 nan 0.000 0.271 145 P C -1.260 176.176 177.300 0.228 0.000 1.244 145 P CA 0.482 63.668 63.100 0.144 0.000 0.793 145 P CB 0.242 32.017 31.700 0.124 0.000 0.984 146 H N -1.432 117.671 119.070 0.056 0.000 4.103 146 H HA -0.150 4.406 4.556 -0.001 0.000 0.284 146 H C -0.618 174.728 175.328 0.029 0.000 0.687 146 H CA 0.713 56.785 56.048 0.042 0.000 0.806 146 H CB -1.118 28.663 29.762 0.032 0.000 1.259 146 H HN 0.538 nan 8.280 nan 0.000 0.315 161 K N 2.038 122.418 120.400 -0.034 0.000 2.444 161 K HA 0.736 5.056 4.320 -0.001 0.000 0.252 161 K C -0.941 175.596 176.600 -0.105 0.000 0.993 161 K CA -1.201 55.053 56.287 -0.055 0.000 0.847 161 K CB 2.592 35.065 32.500 -0.045 0.000 1.340 161 K HN 0.526 nan 8.250 nan 0.000 0.446 162 T N 0.540 115.036 114.554 -0.096 0.000 2.900 162 T HA 0.682 5.032 4.350 -0.001 0.000 0.295 162 T C -1.521 173.106 174.700 -0.123 0.000 1.044 162 T CA -0.736 61.291 62.100 -0.122 0.000 0.995 162 T CB 1.740 70.550 68.868 -0.097 0.000 1.072 162 T HN 0.668 nan 8.240 nan 0.000 0.473 163 A N 1.825 124.559 122.820 -0.144 0.000 2.437 163 A HA 0.741 5.061 4.320 -0.001 0.000 0.293 163 A C -0.545 176.809 177.584 -0.383 0.000 1.038 163 A CA -0.688 51.194 52.037 -0.259 0.000 0.708 163 A CB 1.444 20.347 19.000 -0.162 0.000 1.251 163 A HN 0.633 nan 8.150 nan 0.000 0.409 164 S N 1.029 116.401 115.700 -0.546 0.000 2.501 164 S HA 0.876 5.345 4.470 -0.001 0.000 0.301 164 S C -0.944 173.208 174.600 -0.746 0.000 1.096 164 S CA -0.152 57.792 58.200 -0.426 0.000 1.063 164 S CB 0.567 63.649 63.200 -0.197 0.000 1.042 164 S HN 0.473 nan 8.310 nan 0.000 0.494 165 F N 0.687 120.633 119.950 -0.006 0.000 2.611 165 F HA 0.751 5.277 4.527 -0.001 0.000 0.324 165 F C 0.720 176.525 175.800 0.008 0.000 1.061 165 F CA -0.638 57.347 58.000 -0.026 0.000 0.954 165 F CB 2.176 41.133 39.000 -0.072 0.000 1.301 165 F HN 0.609 nan 8.300 nan 0.000 0.482 166 T N -2.711 111.936 114.554 0.155 0.000 2.787 166 T HA 0.453 4.803 4.350 -0.001 0.000 0.297 166 T C 0.558 175.259 174.700 0.001 0.000 1.221 166 T CA -0.713 61.436 62.100 0.081 0.000 1.006 166 T CB 0.959 69.853 68.868 0.044 0.000 1.328 166 T HN 0.500 nan 8.240 nan 0.000 0.509 167 I N 0.774 121.327 120.570 -0.029 0.000 2.315 167 I HA -0.196 3.974 4.170 -0.001 0.000 0.251 167 I C 2.474 178.573 176.117 -0.029 0.000 1.125 167 I CA 1.624 62.889 61.300 -0.058 0.000 1.392 167 I CB -0.265 37.711 38.000 -0.040 0.000 1.065 167 I HN 0.674 nan 8.210 nan 0.000 0.424 168 S N -1.183 114.513 115.700 -0.007 0.000 2.439 168 S HA 0.019 4.489 4.470 -0.001 0.000 0.224 168 S C 1.113 175.720 174.600 0.011 0.000 1.029 168 S CA 0.166 58.365 58.200 -0.002 0.000 0.946 168 S CB 0.156 63.355 63.200 -0.003 0.000 0.797 168 S HN 0.296 nan 8.310 nan 0.000 0.504 169 S N 1.268 116.985 115.700 0.028 0.000 2.434 169 S HA 0.332 4.802 4.470 -0.001 0.000 0.318 169 S C 0.370 175.067 174.600 0.162 0.000 1.062 169 S CA -0.602 57.629 58.200 0.051 0.000 1.116 169 S CB 0.785 63.984 63.200 -0.001 0.000 0.977 169 S HN 0.432 nan 8.310 nan 0.000 0.480 170 E N 3.112 123.400 120.200 0.146 0.000 2.434 170 E HA 0.223 4.573 4.350 -0.001 0.000 0.207 170 E C 0.075 176.798 176.600 0.205 0.000 0.929 170 E CA 0.004 56.502 56.400 0.163 0.000 1.001 170 E CB 0.299 30.008 29.700 0.015 0.000 1.016 170 E HN 0.292 nan 8.360 nan 0.000 0.502 171 K N 0.909 121.413 120.400 0.173 0.000 2.207 171 K HA 0.402 4.722 4.320 -0.001 0.000 0.255 171 K C -1.198 175.499 176.600 0.160 0.000 0.941 171 K CA -0.220 56.156 56.287 0.149 0.000 0.825 171 K CB 1.889 34.427 32.500 0.063 0.000 1.119 171 K HN -0.019 nan 8.250 nan 0.000 0.430 172 T N 2.342 116.996 114.554 0.165 0.000 2.840 172 T HA 0.478 4.828 4.350 -0.001 0.000 0.317 172 T C -0.838 173.903 174.700 0.068 0.000 1.401 172 T CA -0.719 61.435 62.100 0.090 0.000 1.028 172 T CB 1.204 70.111 68.868 0.066 0.000 1.317 172 T HN 0.288 nan 8.240 nan 0.000 0.495 173 I N 2.355 122.943 120.570 0.030 0.000 2.406 173 I HA 0.504 4.674 4.170 -0.001 0.000 0.290 173 I C -0.597 175.528 176.117 0.013 0.000 0.999 173 I CA -0.703 60.611 61.300 0.024 0.000 1.124 173 I CB 1.476 39.485 38.000 0.015 0.000 1.289 173 I HN 0.480 nan 8.210 nan 0.000 0.441 174 L N 4.706 125.939 121.223 0.017 0.000 2.342 174 L HA 0.511 4.851 4.340 -0.001 0.000 0.271 174 L C -0.066 176.812 176.870 0.013 0.000 1.008 174 L CA -0.510 54.334 54.840 0.006 0.000 0.818 174 L CB 2.512 44.572 42.059 0.001 0.000 1.296 174 L HN 0.508 nan 8.230 nan 0.000 0.427 175 T N 3.195 117.756 114.554 0.012 0.000 2.853 175 T HA 0.373 4.723 4.350 -0.001 0.000 0.317 175 T C 0.446 175.165 174.700 0.033 0.000 1.059 175 T CA -0.222 61.893 62.100 0.025 0.000 0.954 175 T CB 0.356 69.236 68.868 0.019 0.000 0.994 175 T HN 0.438 nan 8.240 nan 0.000 0.479 176 M N 3.028 122.661 119.600 0.054 0.000 3.242 176 M HA 0.249 4.729 4.480 -0.001 0.000 0.250 176 M C 1.631 178.015 176.300 0.139 0.000 1.239 176 M CA -0.270 55.072 55.300 0.071 0.000 1.205 176 M CB -0.469 32.145 32.600 0.023 0.000 1.189 176 M HN 0.951 nan 8.290 nan 0.000 0.531 177 G N 0.973 109.828 108.800 0.093 0.000 2.692 177 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.339 177 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.339 177 G C 0.942 175.899 174.900 0.096 0.000 1.226 177 G CA 0.755 45.906 45.100 0.084 0.000 0.979 177 G HN 0.493 nan 8.290 nan 0.000 0.549 178 E N -0.223 120.037 120.200 0.099 0.000 2.197 178 E HA -0.214 4.136 4.350 -0.001 0.000 0.205 178 E C 2.222 178.773 176.600 -0.081 0.000 1.029 178 E CA 2.261 58.661 56.400 -0.000 0.000 0.828 178 E CB -0.308 29.373 29.700 -0.032 0.000 0.737 178 E HN 0.726 nan 8.360 nan 0.000 0.464 179 Y N -0.363 119.935 120.300 -0.003 0.000 2.519 179 Y HA 0.154 4.704 4.550 -0.001 0.000 0.287 179 Y C 1.769 177.665 175.900 -0.007 0.000 1.128 179 Y CA 0.664 58.759 58.100 -0.009 0.000 1.282 179 Y CB 0.063 38.516 38.460 -0.011 0.000 1.027 179 Y HN 0.150 nan 8.280 nan 0.000 0.551 180 G N 0.148 109.024 108.800 0.128 0.000 2.542 180 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.235 180 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.235 180 G C -1.099 173.844 174.900 0.073 0.000 1.286 180 G CA -0.388 44.755 45.100 0.073 0.000 0.904 180 G HN 0.109 nan 8.290 nan 0.000 0.577 181 D N 1.361 121.791 120.400 0.049 0.000 2.316 181 D HA 0.447 5.087 4.640 -0.001 0.000 0.245 181 D C 0.726 177.051 176.300 0.041 0.000 1.171 181 D CA 0.612 54.635 54.000 0.038 0.000 0.856 181 D CB 1.269 42.084 40.800 0.026 0.000 1.090 181 D HN 1.116 nan 8.370 nan 0.000 0.476 182 V N 0.390 120.326 119.914 0.037 0.000 2.513 182 V HA 0.654 4.774 4.120 -0.001 0.000 0.299 182 V C 0.182 176.290 176.094 0.024 0.000 1.035 182 V CA -0.929 61.389 62.300 0.030 0.000 0.889 182 V CB 1.673 33.507 31.823 0.018 0.000 0.988 182 V HN 0.436 nan 8.190 nan 0.000 0.440 183 S N 5.570 121.283 115.700 0.022 0.000 2.525 183 S HA 0.729 5.199 4.470 -0.001 0.000 0.278 183 S C -0.574 174.040 174.600 0.023 0.000 1.234 183 S CA -0.684 57.531 58.200 0.026 0.000 1.058 183 S CB 1.093 64.306 63.200 0.021 0.000 0.983 183 S HN 0.876 nan 8.310 nan 0.000 0.495 184 L N 3.404 124.656 121.223 0.047 0.000 2.325 184 L HA 0.537 4.876 4.340 -0.001 0.000 0.281 184 L C -0.943 175.935 176.870 0.014 0.000 1.004 184 L CA -0.630 54.232 54.840 0.036 0.000 0.823 184 L CB 1.599 43.740 42.059 0.135 0.000 1.236 184 L HN 0.693 nan 8.230 nan 0.000 0.415 185 L N 4.489 125.659 121.223 -0.087 0.000 2.353 185 L HA 0.478 4.817 4.340 -0.001 0.000 0.270 185 L C -1.294 175.411 176.870 -0.276 0.000 1.003 185 L CA -0.280 54.487 54.840 -0.121 0.000 0.862 185 L CB 1.139 43.157 42.059 -0.067 0.000 1.221 185 L HN 0.672 nan 8.230 nan 0.000 0.430 186 c N 4.153 122.441 118.600 -0.519 0.000 2.319 186 c HA 0.424 4.994 4.570 -0.001 0.000 0.323 186 c C 0.403 174.223 174.090 -0.450 0.000 1.277 186 c CA -0.823 55.127 56.329 -0.631 0.000 1.517 186 c CB 1.206 42.988 42.510 -1.213 0.000 2.206 186 c HN 0.748 nan 8.230 nan 0.000 0.486 187 R N 2.817 123.128 120.500 -0.315 0.000 2.216 187 R HA 0.495 4.834 4.340 -0.001 0.000 0.332 187 R C -0.563 175.515 176.300 -0.370 0.000 1.056 187 R CA -0.144 55.795 56.100 -0.269 0.000 0.901 187 R CB 0.544 30.734 30.300 -0.183 0.000 1.039 187 R HN 0.651 nan 8.270 nan 0.000 0.456 188 V N 3.452 123.100 119.914 -0.444 0.000 2.775 188 V HA 0.502 4.622 4.120 -0.001 0.000 0.299 188 V C -0.061 175.655 176.094 -0.630 0.000 1.062 188 V CA 0.190 62.045 62.300 -0.741 0.000 1.063 188 V CB 1.429 32.719 31.823 -0.888 0.000 0.994 188 V HN 0.951 nan 8.190 nan 0.000 0.483 189 A N 3.539 125.937 122.820 -0.704 0.000 2.466 189 A HA 0.596 4.916 4.320 -0.001 0.000 0.284 189 A C -0.355 177.149 177.584 -0.132 0.000 1.049 189 A CA -0.359 51.432 52.037 -0.410 0.000 0.760 189 A CB 1.612 20.276 19.000 -0.559 0.000 1.274 189 A HN 0.790 nan 8.150 nan 0.000 0.412 190 S N 1.446 117.155 115.700 0.015 0.000 2.548 190 S HA 0.453 4.922 4.470 -0.001 0.000 0.277 190 S C 1.256 175.890 174.600 0.056 0.000 1.315 190 S CA 0.409 58.666 58.200 0.095 0.000 1.050 190 S CB 0.823 64.050 63.200 0.045 0.000 0.918 190 S HN 1.538 nan 8.310 nan 0.000 0.497 191 G N 3.096 111.932 108.800 0.061 0.000 3.141 191 G HA2 0.344 4.304 3.960 -0.001 0.000 0.218 191 G HA3 0.344 4.304 3.960 -0.001 0.000 0.218 191 G C -0.295 174.633 174.900 0.047 0.000 1.170 191 G CA -0.063 45.079 45.100 0.071 0.000 0.769 191 G HN 0.629 nan 8.290 nan 0.000 0.546 192 V N 0.358 120.281 119.914 0.015 0.000 2.588 192 V HA 0.245 4.364 4.120 -0.001 0.000 0.304 192 V C -0.948 175.148 176.094 0.004 0.000 1.042 192 V CA -1.236 61.070 62.300 0.011 0.000 0.877 192 V CB 2.185 33.997 31.823 -0.019 0.000 0.996 192 V HN 0.064 nan 8.190 nan 0.000 0.425 193 D N 3.851 124.260 120.400 0.016 0.000 2.441 193 D HA 0.139 4.779 4.640 -0.001 0.000 0.243 193 D C 1.230 177.529 176.300 -0.001 0.000 1.257 193 D CA 0.243 54.248 54.000 0.008 0.000 1.027 193 D CB 0.524 41.331 40.800 0.012 0.000 1.084 193 D HN 0.508 nan 8.370 nan 0.000 0.514 194 L N 2.559 123.784 121.223 0.002 0.000 2.043 194 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 194 L C 2.520 179.415 176.870 0.042 0.000 1.075 194 L CA 1.515 56.374 54.840 0.032 0.000 0.752 194 L CB -0.485 41.584 42.059 0.015 0.000 0.891 194 L HN 0.362 nan 8.230 nan 0.000 0.432 195 A N -0.777 122.054 122.820 0.018 0.000 1.978 195 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 195 A C 2.039 179.615 177.584 -0.013 0.000 1.170 195 A CA 1.408 53.453 52.037 0.014 0.000 0.636 195 A CB -0.268 18.742 19.000 0.016 0.000 0.810 195 A HN 0.484 nan 8.150 nan 0.000 0.448 196 Q N -0.023 119.737 119.800 -0.068 0.000 2.246 196 Q HA 0.113 4.453 4.340 -0.001 0.000 0.202 196 Q C -0.479 175.344 176.000 -0.296 0.000 0.883 196 Q CA 0.284 55.950 55.803 -0.229 0.000 0.952 196 Q CB 0.205 28.740 28.738 -0.339 0.000 1.078 196 Q HN 0.497 nan 8.270 nan 0.000 0.493 197 T N 0.512 115.014 114.554 -0.087 0.000 2.888 197 T HA 0.596 4.946 4.350 -0.001 0.000 0.284 197 T C -0.377 174.331 174.700 0.014 0.000 1.017 197 T CA -0.433 61.663 62.100 -0.006 0.000 1.022 197 T CB 2.205 71.139 68.868 0.110 0.000 1.013 197 T HN -0.197 nan 8.240 nan 0.000 0.465 198 V N 3.509 123.423 119.914 0.000 0.000 2.808 198 V HA 0.410 4.530 4.120 -0.001 0.000 0.308 198 V C -0.868 175.192 176.094 -0.057 0.000 1.099 198 V CA -1.004 61.216 62.300 -0.133 0.000 0.920 198 V CB 2.105 33.717 31.823 -0.352 0.000 1.014 198 V HN 0.736 nan 8.190 nan 0.000 0.425 199 I N 4.924 125.444 120.570 -0.084 0.000 2.301 199 I HA 0.318 4.488 4.170 -0.001 0.000 0.292 199 I C -0.209 175.976 176.117 0.113 0.000 1.046 199 I CA -0.290 61.055 61.300 0.074 0.000 1.282 199 I CB 1.120 39.185 38.000 0.108 0.000 1.409 199 I HN 0.434 nan 8.210 nan 0.000 0.484 200 L N 7.778 129.150 121.223 0.248 0.000 2.276 200 L HA 0.420 4.759 4.340 -0.001 0.000 0.286 200 L C -0.073 177.069 176.870 0.453 0.000 1.061 200 L CA 0.284 55.344 54.840 0.367 0.000 0.807 200 L CB 0.764 43.129 42.059 0.509 0.000 1.177 200 L HN 0.611 nan 8.230 nan 0.000 0.429 201 E N 4.325 124.755 120.200 0.383 0.000 2.272 201 E HA 0.500 4.849 4.350 -0.001 0.000 0.269 201 E C -1.490 175.312 176.600 0.336 0.000 0.877 201 E CA -0.702 55.907 56.400 0.348 0.000 0.755 201 E CB 1.540 31.439 29.700 0.332 0.000 1.192 201 E HN 0.613 nan 8.360 nan 0.000 0.422 202 L N 2.040 123.459 121.223 0.325 0.000 2.358 202 L HA 0.363 4.703 4.340 -0.001 0.000 0.268 202 L C -0.125 176.863 176.870 0.196 0.000 1.032 202 L CA -1.029 53.979 54.840 0.280 0.000 0.805 202 L CB 1.121 43.373 42.059 0.322 0.000 1.253 202 L HN 0.496 nan 8.230 nan 0.000 0.452 203 D N 2.608 123.111 120.400 0.172 0.000 2.383 203 D HA 0.064 4.703 4.640 -0.001 0.000 0.275 203 D C 0.572 176.934 176.300 0.104 0.000 1.344 203 D CA 0.348 54.428 54.000 0.134 0.000 0.984 203 D CB 0.539 41.414 40.800 0.124 0.000 1.104 203 D HN 0.530 nan 8.370 nan 0.000 0.524 204 K N 1.092 121.542 120.400 0.084 0.000 2.218 204 K HA 0.313 4.633 4.320 -0.001 0.000 0.250 204 K C 1.076 177.703 176.600 0.045 0.000 1.024 204 K CA 0.433 56.749 56.287 0.048 0.000 0.842 204 K CB -1.101 31.414 32.500 0.025 0.000 1.041 204 K HN 0.868 nan 8.250 nan 0.000 0.522 205 T N -2.655 111.916 114.554 0.028 0.000 3.501 205 T HA 0.375 4.725 4.350 -0.001 0.000 0.411 205 T C 0.869 175.593 174.700 0.039 0.000 0.766 205 T CA 2.022 64.139 62.100 0.028 0.000 2.129 205 T CB -2.470 66.415 68.868 0.029 0.000 1.711 205 T HN 2.476 nan 8.240 nan 0.000 0.712 206 V N -2.930 117.009 119.914 0.041 0.000 4.480 206 V HA 0.773 4.893 4.120 -0.001 0.000 0.385 206 V C 0.486 176.611 176.094 0.051 0.000 1.851 206 V CA 1.408 63.739 62.300 0.052 0.000 1.759 206 V CB -0.650 31.215 31.823 0.069 0.000 1.048 206 V HN 2.224 nan 8.190 nan 0.000 0.373 207 E N -0.672 119.552 120.200 0.040 0.000 3.165 207 E HA 0.577 4.927 4.350 -0.001 0.000 0.299 207 E C -0.355 176.248 176.600 0.006 0.000 1.083 207 E CA 1.248 57.668 56.400 0.034 0.000 1.121 207 E CB -1.216 28.519 29.700 0.059 0.000 1.274 207 E HN 2.504 nan 8.360 nan 0.000 0.394 211 T N -3.262 110.951 114.554 -0.568 0.000 3.130 211 T HA 0.673 5.023 4.350 -0.001 0.000 0.288 211 T C 0.114 174.503 174.700 -0.518 0.000 0.936 211 T CA 0.390 62.254 62.100 -0.394 0.000 0.897 211 T CB 0.276 69.079 68.868 -0.110 0.000 1.178 211 T HN 0.686 nan 8.240 nan 0.000 0.543 212 A N 0.699 122.986 122.820 -0.889 0.000 2.422 212 A HA 0.716 5.036 4.320 -0.001 0.000 0.302 212 A C -1.596 175.605 177.584 -0.639 0.000 1.041 212 A CA -0.898 50.858 52.037 -0.467 0.000 0.708 212 A CB 1.702 20.551 19.000 -0.252 0.000 1.257 212 A HN 0.394 nan 8.150 nan 0.000 0.414 213 W N 0.288 121.614 121.300 0.044 0.000 3.031 213 W HA 0.430 5.090 4.660 -0.001 0.000 0.337 213 W C -0.352 176.195 176.519 0.047 0.000 1.187 213 W CA -0.501 56.859 57.345 0.025 0.000 1.166 213 W CB 2.155 31.631 29.460 0.027 0.000 1.437 213 W HN 0.772 nan 8.180 nan 0.000 0.551 214 Q N 2.534 122.493 119.800 0.266 0.000 2.465 214 Q HA 0.345 4.684 4.340 -0.001 0.000 0.237 214 Q C -0.248 175.849 176.000 0.161 0.000 1.051 214 Q CA -0.164 55.757 55.803 0.197 0.000 0.874 214 Q CB 0.956 29.795 28.738 0.167 0.000 1.207 214 Q HN 0.389 nan 8.270 nan 0.000 0.508 215 V N -0.278 119.732 119.914 0.160 0.000 3.093 215 V HA 0.474 4.594 4.120 -0.001 0.000 0.320 215 V C -0.291 175.916 176.094 0.187 0.000 1.093 215 V CA -0.947 61.426 62.300 0.123 0.000 1.016 215 V CB 1.706 33.647 31.823 0.197 0.000 1.096 215 V HN 0.662 nan 8.190 nan 0.000 0.452 216 H N 2.035 121.194 119.070 0.149 0.000 2.646 216 H HA 0.330 4.885 4.556 -0.001 0.000 0.325 216 H C 1.442 176.950 175.328 0.301 0.000 1.075 216 H CA 0.517 56.681 56.048 0.193 0.000 1.421 216 H CB 1.572 31.428 29.762 0.157 0.000 1.461 216 H HN 0.913 nan 8.280 nan 0.000 0.525 217 R N 3.012 123.666 120.500 0.257 0.000 2.105 217 R HA -0.140 4.200 4.340 -0.001 0.000 0.239 217 R C 0.452 177.028 176.300 0.460 0.000 1.135 217 R CA 1.856 58.157 56.100 0.337 0.000 0.967 217 R CB -0.017 30.378 30.300 0.159 0.000 0.861 217 R HN 0.448 nan 8.270 nan 0.000 0.442 218 D N -0.088 120.669 120.400 0.595 0.000 2.219 218 D HA -0.156 4.484 4.640 -0.001 0.000 0.205 218 D C 1.446 177.914 176.300 0.279 0.000 0.970 218 D CA 0.982 55.177 54.000 0.325 0.000 0.851 218 D CB -0.292 40.616 40.800 0.181 0.000 0.943 218 D HN 0.421 nan 8.370 nan 0.000 0.488 219 W N 0.407 121.815 121.300 0.180 0.000 2.443 219 W HA -0.100 4.560 4.660 -0.001 0.000 0.296 219 W C 2.029 178.622 176.519 0.124 0.000 1.202 219 W CA 0.553 57.960 57.345 0.103 0.000 1.312 219 W CB -0.557 28.971 29.460 0.113 0.000 1.120 219 W HN -0.119 nan 8.180 nan 0.000 0.536 220 F N 1.809 121.950 119.950 0.318 0.000 2.095 220 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 220 F C 1.948 177.766 175.800 0.030 0.000 1.104 220 F CA 2.619 60.709 58.000 0.150 0.000 1.232 220 F CB -1.000 38.181 39.000 0.301 0.000 0.987 220 F HN -0.107 nan 8.300 nan 0.000 0.475 221 N N -0.387 118.387 118.700 0.123 0.000 2.289 221 N HA -0.169 4.571 4.740 -0.001 0.000 0.184 221 N C 0.537 175.950 175.510 -0.162 0.000 1.016 221 N CA 1.046 54.079 53.050 -0.028 0.000 0.872 221 N CB -0.104 38.420 38.487 0.061 0.000 0.973 221 N HN 0.263 nan 8.380 nan 0.000 0.433 222 D N 0.481 120.754 120.400 -0.211 0.000 2.328 222 D HA 0.102 4.741 4.640 -0.001 0.000 0.221 222 D C -0.017 176.047 176.300 -0.392 0.000 1.072 222 D CA 0.048 53.899 54.000 -0.248 0.000 0.850 222 D CB 0.142 40.834 40.800 -0.180 0.000 0.922 222 D HN 0.214 nan 8.370 nan 0.000 0.516 223 L N 1.221 122.071 121.223 -0.622 0.000 2.513 223 L HA 0.062 4.402 4.340 -0.001 0.000 0.272 223 L C 0.945 177.509 176.870 -0.509 0.000 1.187 223 L CA -0.308 54.060 54.840 -0.787 0.000 0.895 223 L CB 0.492 41.756 42.059 -1.326 0.000 1.147 223 L HN -0.056 nan 8.230 nan 0.000 0.483 224 A N 7.123 129.731 122.820 -0.353 0.000 3.063 224 A HA 0.534 4.854 4.320 -0.001 0.000 0.263 224 A C -0.119 177.390 177.584 -0.124 0.000 1.736 224 A CA -0.088 51.845 52.037 -0.173 0.000 1.408 224 A CB -0.648 18.272 19.000 -0.133 0.000 1.108 224 A HN 0.622 nan 8.150 nan 0.000 0.621 225 L N 0.223 121.409 121.223 -0.061 0.000 2.359 225 L HA 0.485 4.824 4.340 -0.001 0.000 0.256 225 L C -2.646 174.422 176.870 0.331 0.000 1.026 225 L CA -2.639 52.235 54.840 0.057 0.000 0.828 225 L CB 2.615 44.645 42.059 -0.048 0.000 1.406 225 L HN 0.102 nan 8.230 nan 0.000 0.413 226 P HA 0.057 nan 4.420 nan 0.000 0.271 226 P C -1.432 176.201 177.300 0.555 0.000 1.218 226 P CA -0.035 63.203 63.100 0.230 0.000 0.780 226 P CB 0.384 32.048 31.700 -0.061 0.000 0.901 227 W N 1.391 122.947 121.300 0.427 0.000 3.042 227 W HA 0.695 5.355 4.660 -0.000 0.000 0.342 227 W C -1.442 175.131 176.519 0.091 0.000 1.240 227 W CA -0.946 56.572 57.345 0.288 0.000 1.166 227 W CB 1.146 30.507 29.460 -0.166 0.000 1.469 227 W HN 0.464 nan 8.180 nan 0.000 0.579 228 K N 0.085 120.494 120.400 0.015 0.000 2.735 228 K HA 0.401 4.721 4.320 -0.001 0.000 0.295 228 K C -1.943 174.649 176.600 -0.014 0.000 1.052 228 K CA -0.857 55.231 56.287 -0.332 0.000 0.853 228 K CB 1.938 33.966 32.500 -0.786 0.000 1.535 228 K HN 0.687 nan 8.250 nan 0.000 0.383 229 H N -0.070 118.935 119.070 -0.108 0.000 2.544 229 H HA 0.169 4.724 4.556 -0.001 0.000 0.342 229 H C -0.670 174.577 175.328 -0.136 0.000 1.185 229 H CA -0.973 55.039 56.048 -0.060 0.000 1.264 229 H CB 1.862 31.621 29.762 -0.005 0.000 1.607 229 H HN 0.639 nan 8.280 nan 0.000 0.550 230 E N 0.344 120.565 120.200 0.036 0.000 2.413 230 E HA 0.112 4.462 4.350 -0.001 0.000 0.263 230 E C 0.684 177.270 176.600 -0.024 0.000 1.015 230 E CA 0.935 57.321 56.400 -0.025 0.000 0.916 230 E CB 0.240 29.933 29.700 -0.011 0.000 0.947 230 E HN 0.879 nan 8.360 nan 0.000 0.440 231 G N 2.645 111.414 108.800 -0.051 0.000 2.317 231 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.227 231 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.227 231 G C 0.293 175.148 174.900 -0.075 0.000 1.042 231 G CA -0.034 45.039 45.100 -0.044 0.000 0.623 231 G HN 0.933 nan 8.290 nan 0.000 0.509 232 A N 0.529 123.282 122.820 -0.111 0.000 2.425 232 A HA 0.644 4.963 4.320 -0.001 0.000 0.249 232 A C 1.148 178.601 177.584 -0.219 0.000 1.084 232 A CA 1.333 53.270 52.037 -0.167 0.000 0.781 232 A CB 0.771 19.633 19.000 -0.230 0.000 1.019 232 A HN 0.542 nan 8.150 nan 0.000 0.490 233 Q N 1.288 120.981 119.800 -0.177 0.000 2.204 233 Q HA -0.032 4.307 4.340 -0.001 0.000 0.198 233 Q C 0.036 175.920 176.000 -0.194 0.000 0.946 233 Q CA 0.538 56.249 55.803 -0.153 0.000 0.859 233 Q CB 0.051 28.742 28.738 -0.078 0.000 0.946 233 Q HN 0.872 nan 8.270 nan 0.000 0.474 234 N N -0.801 117.776 118.700 -0.204 0.000 2.478 234 N HA 0.184 4.924 4.740 -0.001 0.000 0.275 234 N C -1.220 174.093 175.510 -0.329 0.000 1.221 234 N CA -0.140 52.820 53.050 -0.150 0.000 0.979 234 N CB 0.348 38.793 38.487 -0.069 0.000 1.202 234 N HN 0.061 nan 8.380 nan 0.000 0.564 235 W N -0.132 121.067 121.300 -0.168 0.000 2.639 235 W HA 0.424 5.084 4.660 -0.001 0.000 0.347 235 W C 0.113 176.420 176.519 -0.353 0.000 1.067 235 W CA -0.598 56.597 57.345 -0.250 0.000 1.218 235 W CB 0.709 30.069 29.460 -0.167 0.000 1.393 235 W HN 0.163 nan 8.180 nan 0.000 0.557 236 N N 1.323 119.807 118.700 -0.360 0.000 2.487 236 N HA 0.156 4.896 4.740 -0.001 0.000 0.292 236 N C -0.496 174.822 175.510 -0.319 0.000 1.108 236 N CA -0.542 52.171 53.050 -0.562 0.000 0.956 236 N CB 0.922 38.597 38.487 -1.353 0.000 1.176 236 N HN 0.520 nan 8.380 nan 0.000 0.484 237 N N -0.297 118.323 118.700 -0.133 0.000 2.727 237 N HA -0.227 4.513 4.740 -0.001 0.000 0.249 237 N C 0.581 176.097 175.510 0.010 0.000 1.048 237 N CA 0.671 53.723 53.050 0.003 0.000 0.714 237 N CB -0.925 37.638 38.487 0.127 0.000 0.959 237 N HN 0.706 nan 8.380 nan 0.000 0.544 238 A N 0.785 123.599 122.820 -0.010 0.000 2.019 238 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 238 A C 2.037 179.604 177.584 -0.029 0.000 1.164 238 A CA 1.569 53.590 52.037 -0.028 0.000 0.644 238 A CB -0.207 18.782 19.000 -0.017 0.000 0.805 238 A HN 0.580 nan 8.150 nan 0.000 0.449 239 E N 0.800 121.003 120.200 0.004 0.000 2.510 239 E HA -0.172 4.178 4.350 -0.001 0.000 0.202 239 E C 1.399 178.000 176.600 0.003 0.000 1.072 239 E CA 0.634 57.044 56.400 0.016 0.000 0.883 239 E CB -0.554 29.181 29.700 0.059 0.000 0.818 239 E HN 0.675 nan 8.360 nan 0.000 0.548 240 R N 0.061 120.561 120.500 -0.000 0.000 2.276 240 R HA 0.175 4.515 4.340 -0.001 0.000 0.203 240 R C 1.546 177.827 176.300 -0.031 0.000 1.017 240 R CA 0.601 56.699 56.100 -0.003 0.000 1.010 240 R CB 0.083 30.394 30.300 0.018 0.000 0.900 240 R HN 0.206 nan 8.270 nan 0.000 0.469 241 L N 0.005 121.197 121.223 -0.052 0.000 3.016 241 L HA 0.262 4.602 4.340 -0.001 0.000 0.267 241 L C -0.700 176.124 176.870 -0.077 0.000 1.182 241 L CA -0.191 54.610 54.840 -0.064 0.000 0.997 241 L CB 1.575 43.586 42.059 -0.079 0.000 1.354 241 L HN -0.175 nan 8.230 nan 0.000 0.569 242 V N -0.095 119.762 119.914 -0.095 0.000 2.482 242 V HA 0.340 4.460 4.120 -0.001 0.000 0.295 242 V C -0.660 175.316 176.094 -0.198 0.000 1.026 242 V CA -0.551 61.642 62.300 -0.178 0.000 0.856 242 V CB 2.276 33.955 31.823 -0.240 0.000 1.001 242 V HN 0.091 nan 8.190 nan 0.000 0.424 243 E N 2.930 123.027 120.200 -0.171 0.000 2.183 243 E HA 0.663 5.013 4.350 -0.001 0.000 0.271 243 E C -1.462 175.033 176.600 -0.174 0.000 0.919 243 E CA -0.548 55.813 56.400 -0.066 0.000 0.781 243 E CB 1.698 31.448 29.700 0.084 0.000 1.140 243 E HN 0.494 nan 8.360 nan 0.000 0.402 244 F N 1.132 121.103 119.950 0.034 0.000 2.397 244 F HA 0.511 5.037 4.527 -0.001 0.000 0.331 244 F C 1.101 176.909 175.800 0.014 0.000 1.090 244 F CA -0.165 57.804 58.000 -0.051 0.000 1.065 244 F CB 1.562 40.523 39.000 -0.064 0.000 1.184 244 F HN 0.473 nan 8.300 nan 0.000 0.499 245 G N 0.379 109.240 108.800 0.101 0.000 2.535 245 G HA2 0.572 4.532 3.960 -0.001 0.000 0.303 245 G HA3 0.572 4.532 3.960 -0.001 0.000 0.303 245 G C -0.962 173.958 174.900 0.032 0.000 1.237 245 G CA -0.727 44.469 45.100 0.161 0.000 0.986 245 G HN 0.872 nan 8.290 nan 0.000 0.494 246 A N 0.766 123.573 122.820 -0.021 0.000 2.407 246 A HA 0.592 4.912 4.320 -0.001 0.000 0.248 246 A C -1.746 175.598 177.584 -0.400 0.000 1.082 246 A CA -0.910 51.044 52.037 -0.137 0.000 0.785 246 A CB 0.095 19.047 19.000 -0.081 0.000 1.020 246 A HN 0.520 nan 8.150 nan 0.000 0.489 247 P HA 0.205 nan 4.420 nan 0.000 0.275 247 P C -1.085 175.967 177.300 -0.413 0.000 1.228 247 P CA 0.138 63.035 63.100 -0.337 0.000 0.786 247 P CB 0.566 32.166 31.700 -0.167 0.000 0.927 248 H N 2.006 121.063 119.070 -0.021 0.000 2.541 248 H HA 0.386 4.942 4.556 -0.001 0.000 0.246 248 H C 1.276 176.580 175.328 -0.041 0.000 1.341 248 H CA 0.149 56.182 56.048 -0.025 0.000 1.469 248 H CB 0.718 30.470 29.762 -0.017 0.000 1.472 248 H HN 0.661 nan 8.280 nan 0.000 0.503 249 A N 2.352 125.192 122.820 0.033 0.000 1.888 249 A HA -0.363 3.957 4.320 -0.001 0.000 0.344 249 A C 1.318 178.884 177.584 -0.030 0.000 1.767 249 A CA 2.798 54.825 52.037 -0.017 0.000 1.063 249 A CB -1.702 17.282 19.000 -0.026 0.000 1.470 249 A HN 0.863 nan 8.150 nan 0.000 0.706 250 V N -4.624 115.277 119.914 -0.021 0.000 3.078 250 V HA 0.674 4.794 4.120 -0.001 0.000 0.344 250 V C -0.079 176.007 176.094 -0.014 0.000 1.409 250 V CA 0.370 62.651 62.300 -0.032 0.000 1.146 250 V CB 0.613 32.404 31.823 -0.052 0.000 1.126 250 V HN 0.569 nan 8.190 nan 0.000 0.513 251 K N 1.321 121.729 120.400 0.014 0.000 2.469 251 K HA 0.755 5.074 4.320 -0.001 0.000 0.254 251 K C -1.488 175.117 176.600 0.008 0.000 0.939 251 K CA -0.500 55.806 56.287 0.031 0.000 0.812 251 K CB 2.839 35.384 32.500 0.075 0.000 1.301 251 K HN 0.392 nan 8.250 nan 0.000 0.433 252 M N 2.160 121.756 119.600 -0.006 0.000 2.238 252 M HA 0.265 4.744 4.480 -0.001 0.000 0.278 252 M C -1.498 174.789 176.300 -0.022 0.000 1.040 252 M CA -0.474 54.798 55.300 -0.047 0.000 0.969 252 M CB 1.574 34.142 32.600 -0.053 0.000 1.694 252 M HN 0.409 nan 8.290 nan 0.000 0.472 253 D N 2.969 123.319 120.400 -0.083 0.000 2.329 253 D HA 0.442 5.081 4.640 -0.001 0.000 0.246 253 D C -0.757 175.297 176.300 -0.409 0.000 1.111 253 D CA -0.120 53.735 54.000 -0.241 0.000 0.941 253 D CB 1.773 42.372 40.800 -0.336 0.000 1.169 253 D HN 0.346 nan 8.370 nan 0.000 0.441 254 V N 1.869 121.476 119.914 -0.511 0.000 2.483 254 V HA 0.186 4.305 4.120 -0.001 0.000 0.297 254 V C -1.071 174.682 176.094 -0.569 0.000 1.027 254 V CA -0.850 61.098 62.300 -0.587 0.000 0.855 254 V CB 0.788 32.365 31.823 -0.409 0.000 0.995 254 V HN 0.340 nan 8.190 nan 0.000 0.424 255 Y N 2.844 123.021 120.300 -0.206 0.000 2.330 255 Y HA 0.420 4.970 4.550 -0.000 0.000 0.336 255 Y C 0.667 176.477 175.900 -0.151 0.000 1.036 255 Y CA -1.088 56.931 58.100 -0.135 0.000 1.125 255 Y CB 0.952 39.355 38.460 -0.095 0.000 1.194 255 Y HN 0.591 nan 8.280 nan 0.000 0.469 256 N N 3.904 122.637 118.700 0.055 0.000 2.408 256 N HA 0.108 4.847 4.740 -0.001 0.000 0.257 256 N C 0.332 175.857 175.510 0.026 0.000 1.064 256 N CA -0.005 53.050 53.050 0.009 0.000 0.952 256 N CB 0.817 39.319 38.487 0.025 0.000 1.093 256 N HN 0.845 nan 8.380 nan 0.000 0.490 257 L N 2.844 124.064 121.223 -0.004 0.000 2.642 257 L HA 0.055 4.395 4.340 -0.001 0.000 0.236 257 L C 1.401 178.248 176.870 -0.039 0.000 1.169 257 L CA 0.364 55.190 54.840 -0.023 0.000 0.851 257 L CB -1.387 40.649 42.059 -0.038 0.000 0.968 257 L HN 0.798 nan 8.230 nan 0.000 0.453 258 G N 0.392 109.184 108.800 -0.013 0.000 2.855 258 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.352 258 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.352 258 G C -0.447 174.291 174.900 -0.269 0.000 1.415 258 G CA -0.471 44.567 45.100 -0.105 0.000 0.871 258 G HN 0.241 nan 8.290 nan 0.000 0.543 259 D N 0.112 120.114 120.400 -0.664 0.000 2.458 259 D HA 0.249 4.888 4.640 -0.001 0.000 0.243 259 D C 1.401 177.551 176.300 -0.249 0.000 1.146 259 D CA 0.016 53.649 54.000 -0.611 0.000 0.877 259 D CB 0.809 41.226 40.800 -0.639 0.000 1.176 259 D HN 0.330 nan 8.370 nan 0.000 0.461 260 Q N 2.166 121.876 119.800 -0.150 0.000 2.282 260 Q HA 0.031 4.371 4.340 -0.001 0.000 0.206 260 Q C 1.667 177.623 176.000 -0.075 0.000 0.878 260 Q CA 0.148 55.889 55.803 -0.103 0.000 0.944 260 Q CB 0.167 28.850 28.738 -0.093 0.000 1.100 260 Q HN 0.531 nan 8.270 nan 0.000 0.509 261 T N 0.481 115.000 114.554 -0.059 0.000 2.685 261 T HA -0.199 4.151 4.350 -0.001 0.000 0.268 261 T C 1.784 176.467 174.700 -0.028 0.000 1.034 261 T CA 1.785 63.872 62.100 -0.021 0.000 1.149 261 T CB -0.391 68.481 68.868 0.006 0.000 0.860 261 T HN 0.545 nan 8.240 nan 0.000 0.449 262 G N 1.119 109.895 108.800 -0.040 0.000 2.446 262 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 262 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 262 G C 1.717 176.595 174.900 -0.037 0.000 1.168 262 G CA 1.050 46.130 45.100 -0.033 0.000 0.771 262 G HN 0.464 nan 8.290 nan 0.000 0.551 263 V N 0.757 120.643 119.914 -0.047 0.000 2.392 263 V HA -0.169 3.951 4.120 -0.001 0.000 0.249 263 V C 2.677 178.749 176.094 -0.035 0.000 1.059 263 V CA 1.726 64.000 62.300 -0.044 0.000 1.051 263 V CB -0.565 31.224 31.823 -0.057 0.000 0.658 263 V HN 0.340 nan 8.190 nan 0.000 0.455 264 L N -0.442 120.754 121.223 -0.044 0.000 2.005 264 L HA -0.070 4.270 4.340 -0.001 0.000 0.207 264 L C 2.245 179.062 176.870 -0.089 0.000 1.072 264 L CA 1.750 56.569 54.840 -0.036 0.000 0.744 264 L CB -0.470 41.563 42.059 -0.044 0.000 0.895 264 L HN 0.168 nan 8.230 nan 0.000 0.433 265 L N -0.288 120.871 121.223 -0.106 0.000 2.081 265 L HA -0.292 4.048 4.340 -0.001 0.000 0.212 265 L C 2.666 179.473 176.870 -0.105 0.000 1.080 265 L CA 1.803 56.558 54.840 -0.141 0.000 0.754 265 L CB -0.707 41.332 42.059 -0.033 0.000 0.893 265 L HN 0.381 nan 8.230 nan 0.000 0.433 266 K N 0.362 120.728 120.400 -0.057 0.000 2.032 266 K HA -0.214 4.105 4.320 -0.001 0.000 0.209 266 K C 2.130 178.702 176.600 -0.047 0.000 1.048 266 K CA 1.561 57.825 56.287 -0.037 0.000 0.927 266 K CB -0.130 32.357 32.500 -0.023 0.000 0.712 266 K HN 0.278 nan 8.250 nan 0.000 0.441 267 A N 0.888 123.690 122.820 -0.031 0.000 1.972 267 A HA -0.081 4.239 4.320 -0.001 0.000 0.219 267 A C 1.952 179.454 177.584 -0.137 0.000 1.169 267 A CA 1.122 53.158 52.037 -0.001 0.000 0.635 267 A CB -0.413 18.697 19.000 0.183 0.000 0.810 267 A HN 0.343 nan 8.150 nan 0.000 0.446 268 L N -0.370 120.703 121.223 -0.250 0.000 2.554 268 L HA 0.112 4.452 4.340 -0.001 0.000 0.226 268 L C 1.430 178.150 176.870 -0.250 0.000 1.137 268 L CA -0.081 54.489 54.840 -0.450 0.000 0.863 268 L CB -0.493 40.988 42.059 -0.964 0.000 0.985 268 L HN 0.371 nan 8.230 nan 0.000 0.451 269 A N 0.527 123.270 122.820 -0.128 0.000 2.561 269 A HA 0.305 4.625 4.320 -0.001 0.000 0.251 269 A C 1.477 179.050 177.584 -0.018 0.000 1.062 269 A CA 0.888 52.907 52.037 -0.030 0.000 0.761 269 A CB -0.492 18.498 19.000 -0.018 0.000 0.986 269 A HN 0.613 nan 8.150 nan 0.000 0.510 270 G N 1.403 110.226 108.800 0.038 0.000 2.217 270 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.246 270 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.246 270 G C 0.346 175.274 174.900 0.046 0.000 0.990 270 G CA 0.102 45.226 45.100 0.040 0.000 0.627 270 G HN 1.411 nan 8.290 nan 0.000 0.522 271 V N 3.807 123.741 119.914 0.034 0.000 2.686 271 V HA 0.408 4.528 4.120 -0.001 0.000 0.295 271 V C -1.057 175.149 176.094 0.186 0.000 1.055 271 V CA -0.963 61.367 62.300 0.050 0.000 1.050 271 V CB 1.178 32.962 31.823 -0.065 0.000 0.984 271 V HN 0.287 nan 8.190 nan 0.000 0.482 272 P HA 0.062 nan 4.420 nan 0.000 0.264 272 P C -0.301 177.077 177.300 0.130 0.000 1.193 272 P CA 0.258 63.445 63.100 0.144 0.000 0.763 272 P CB 0.593 32.379 31.700 0.143 0.000 0.810 273 V N 0.986 120.893 119.914 -0.011 0.000 3.003 273 V HA 0.634 4.754 4.120 -0.001 0.000 0.305 273 V C 0.134 176.002 176.094 -0.378 0.000 1.078 273 V CA -0.811 61.322 62.300 -0.279 0.000 1.083 273 V CB 0.516 32.084 31.823 -0.424 0.000 1.039 273 V HN 0.677 nan 8.190 nan 0.000 0.481 274 A N 3.043 125.630 122.820 -0.388 0.000 2.292 274 A HA 0.580 4.900 4.320 -0.001 0.000 0.319 274 A C -0.103 177.228 177.584 -0.421 0.000 1.206 274 A CA -0.640 51.237 52.037 -0.267 0.000 0.835 274 A CB 0.119 19.077 19.000 -0.070 0.000 1.164 274 A HN 1.011 nan 8.150 nan 0.000 0.505 275 H N 3.367 122.421 119.070 -0.027 0.000 2.872 275 H HA 0.290 4.845 4.556 -0.001 0.000 0.273 275 H C -0.557 174.715 175.328 -0.093 0.000 1.205 275 H CA 0.157 56.181 56.048 -0.040 0.000 1.342 275 H CB 0.310 30.094 29.762 0.037 0.000 1.469 275 H HN 0.483 nan 8.280 nan 0.000 0.487 276 I N 2.313 122.781 120.570 -0.170 0.000 2.331 276 I HA 0.136 4.306 4.170 -0.001 0.000 0.292 276 I C 0.530 176.530 176.117 -0.196 0.000 0.998 276 I CA -0.181 60.901 61.300 -0.362 0.000 1.267 276 I CB 1.432 39.055 38.000 -0.627 0.000 1.386 276 I HN 0.426 nan 8.210 nan 0.000 0.476 277 E N 5.285 125.364 120.200 -0.201 0.000 2.437 277 E HA 0.460 4.810 4.350 -0.001 0.000 0.238 277 E C 0.391 176.902 176.600 -0.147 0.000 0.969 277 E CA -0.013 56.323 56.400 -0.107 0.000 0.759 277 E CB 0.838 30.552 29.700 0.024 0.000 1.283 277 E HN 0.864 nan 8.360 nan 0.000 0.416 278 G N 2.572 111.302 108.800 -0.118 0.000 2.559 278 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.282 278 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.282 278 G C 0.884 175.731 174.900 -0.088 0.000 1.177 278 G CA 0.508 45.553 45.100 -0.091 0.000 0.960 278 G HN 0.676 nan 8.290 nan 0.000 0.540 279 T N -1.033 113.482 114.554 -0.066 0.000 3.069 279 T HA 0.439 4.788 4.350 -0.001 0.000 0.252 279 T C 0.787 175.520 174.700 0.054 0.000 1.053 279 T CA 0.993 63.100 62.100 0.012 0.000 0.964 279 T CB 0.257 69.131 68.868 0.011 0.000 1.005 279 T HN 0.556 nan 8.240 nan 0.000 0.532 280 K N 1.866 122.194 120.400 -0.119 0.000 2.316 280 K HA 0.276 4.596 4.320 -0.001 0.000 0.289 280 K C -1.354 175.110 176.600 -0.227 0.000 1.070 280 K CA -0.509 55.638 56.287 -0.234 0.000 0.928 280 K CB 0.404 32.473 32.500 -0.718 0.000 1.039 280 K HN 0.230 nan 8.250 nan 0.000 0.480 281 Y N 3.459 123.664 120.300 -0.159 0.000 2.518 281 Y HA 0.099 4.648 4.550 -0.001 0.000 0.344 281 Y C 0.571 176.517 175.900 0.078 0.000 0.982 281 Y CA -0.585 57.494 58.100 -0.036 0.000 1.234 281 Y CB 0.184 38.666 38.460 0.038 0.000 1.114 281 Y HN 0.450 nan 8.280 nan 0.000 0.515 282 H N 3.695 122.903 119.070 0.230 0.000 2.629 282 H HA 0.323 4.878 4.556 -0.001 0.000 0.357 282 H C -0.232 175.183 175.328 0.144 0.000 1.121 282 H CA -0.175 55.983 56.048 0.182 0.000 1.406 282 H CB 1.189 31.011 29.762 0.100 0.000 1.456 282 H HN 0.544 nan 8.280 nan 0.000 0.579 283 L N 2.420 123.749 121.223 0.177 0.000 2.325 283 L HA 0.252 4.592 4.340 -0.001 0.000 0.278 283 L C 1.068 177.927 176.870 -0.019 0.000 1.023 283 L CA -0.645 54.203 54.840 0.013 0.000 0.811 283 L CB 1.350 43.316 42.059 -0.156 0.000 1.249 283 L HN 0.389 nan 8.230 nan 0.000 0.431 284 K N 1.071 121.423 120.400 -0.081 0.000 2.399 284 K HA 0.240 4.559 4.320 -0.001 0.000 0.204 284 K C -0.260 176.069 176.600 -0.451 0.000 1.023 284 K CA 0.090 56.231 56.287 -0.243 0.000 1.127 284 K CB 0.979 33.346 32.500 -0.223 0.000 0.856 284 K HN 0.469 nan 8.250 nan 0.000 0.514 285 S N -0.615 114.924 115.700 -0.269 0.000 2.536 285 S HA 0.740 5.210 4.470 -0.001 0.000 0.271 285 S C -0.858 173.732 174.600 -0.016 0.000 1.134 285 S CA -0.028 58.073 58.200 -0.165 0.000 0.897 285 S CB 1.685 64.812 63.200 -0.121 0.000 1.094 285 S HN 0.434 nan 8.310 nan 0.000 0.473 286 G N 3.154 112.004 108.800 0.084 0.000 2.347 286 G HA2 0.380 4.339 3.960 -0.001 0.000 0.321 286 G HA3 0.380 4.339 3.960 -0.001 0.000 0.321 286 G C -1.513 173.541 174.900 0.257 0.000 1.412 286 G CA -0.238 44.967 45.100 0.174 0.000 0.990 286 G HN 1.377 nan 8.290 nan 0.000 0.637 287 H N -2.577 116.568 119.070 0.124 0.000 2.933 287 H HA 0.831 5.387 4.556 -0.001 0.000 0.310 287 H C -1.780 173.559 175.328 0.017 0.000 1.351 287 H CA -0.888 55.210 56.048 0.083 0.000 1.137 287 H CB 1.527 31.309 29.762 0.035 0.000 1.853 287 H HN 1.015 nan 8.280 nan 0.000 0.539 288 V N 1.310 121.214 119.914 -0.017 0.000 2.686 288 V HA 0.396 4.515 4.120 -0.001 0.000 0.306 288 V C -0.281 175.790 176.094 -0.039 0.000 1.065 288 V CA -0.238 61.959 62.300 -0.173 0.000 0.894 288 V CB 1.854 33.599 31.823 -0.131 0.000 1.004 288 V HN 1.053 nan 8.190 nan 0.000 0.424 289 T N 2.147 116.643 114.554 -0.097 0.000 2.786 289 T HA 0.612 4.962 4.350 -0.001 0.000 0.283 289 T C -0.520 174.106 174.700 -0.124 0.000 0.992 289 T CA -0.440 61.643 62.100 -0.028 0.000 0.954 289 T CB 0.663 69.553 68.868 0.037 0.000 0.934 289 T HN 0.656 nan 8.240 nan 0.000 0.440 290 c N 3.193 121.722 118.600 -0.118 0.000 2.529 290 c HA 0.713 5.283 4.570 -0.001 0.000 0.329 290 c C 0.165 174.202 174.090 -0.089 0.000 1.194 290 c CA -0.885 55.349 56.329 -0.159 0.000 1.779 290 c CB 1.057 43.446 42.510 -0.201 0.000 2.322 290 c HN 1.020 nan 8.230 nan 0.000 0.500 291 E N 1.049 121.197 120.200 -0.087 0.000 2.129 291 E HA 0.543 4.892 4.350 -0.001 0.000 0.268 291 E C -1.336 175.241 176.600 -0.039 0.000 0.900 291 E CA -0.171 56.204 56.400 -0.042 0.000 0.755 291 E CB 1.011 30.691 29.700 -0.034 0.000 1.117 291 E HN 0.553 nan 8.360 nan 0.000 0.410 292 V N 3.316 123.217 119.914 -0.021 0.000 2.427 292 V HA 0.555 4.675 4.120 -0.001 0.000 0.286 292 V C 0.565 176.659 176.094 -0.000 0.000 1.034 292 V CA -0.613 61.676 62.300 -0.018 0.000 0.893 292 V CB 1.639 33.445 31.823 -0.028 0.000 0.982 292 V HN 0.750 nan 8.190 nan 0.000 0.452 293 G N 4.841 113.644 108.800 0.004 0.000 2.437 293 G HA2 0.683 4.642 3.960 -0.001 0.000 0.315 293 G HA3 0.683 4.642 3.960 -0.001 0.000 0.315 293 G C -1.163 173.749 174.900 0.020 0.000 1.210 293 G CA -0.363 44.746 45.100 0.015 0.000 0.943 293 G HN 0.510 nan 8.290 nan 0.000 0.471 294 L N 1.534 122.772 121.223 0.024 0.000 2.342 294 L HA 0.588 4.927 4.340 -0.001 0.000 0.271 294 L C -0.010 176.878 176.870 0.031 0.000 1.008 294 L CA -0.895 53.967 54.840 0.037 0.000 0.818 294 L CB 2.263 44.351 42.059 0.049 0.000 1.296 294 L HN 0.304 nan 8.230 nan 0.000 0.427 295 E N 1.552 121.770 120.200 0.031 0.000 2.212 295 E HA 0.221 4.571 4.350 -0.001 0.000 0.270 295 E C -0.700 175.906 176.600 0.011 0.000 0.956 295 E CA -0.873 55.539 56.400 0.020 0.000 0.825 295 E CB 1.635 31.346 29.700 0.018 0.000 1.167 295 E HN 0.522 nan 8.360 nan 0.000 0.400 296 K N 1.472 121.876 120.400 0.005 0.000 4.971 296 K HA -0.199 4.121 4.320 -0.001 0.000 0.296 296 K C -0.222 176.366 176.600 -0.020 0.000 0.724 296 K CA 0.657 56.942 56.287 -0.004 0.000 0.844 296 K CB -1.647 30.849 32.500 -0.006 0.000 1.993 296 K HN 0.528 nan 8.250 nan 0.000 0.384 297 L N -2.364 118.847 121.223 -0.020 0.000 2.947 297 L HA 0.507 4.847 4.340 -0.001 0.000 0.267 297 L C -1.906 174.946 176.870 -0.030 0.000 1.004 297 L CA -1.406 53.408 54.840 -0.045 0.000 0.937 297 L CB 1.786 43.802 42.059 -0.072 0.000 1.496 297 L HN 0.325 nan 8.230 nan 0.000 0.409 298 K N 2.559 122.936 120.400 -0.040 0.000 2.394 298 K HA 0.508 4.828 4.320 -0.001 0.000 0.260 298 K C -0.944 175.628 176.600 -0.046 0.000 0.967 298 K CA -0.825 55.450 56.287 -0.019 0.000 0.855 298 K CB 1.393 33.893 32.500 0.001 0.000 1.101 298 K HN 0.640 nan 8.250 nan 0.000 0.433 299 M N 3.344 122.880 119.600 -0.105 0.000 2.219 299 M HA 0.140 4.620 4.480 -0.001 0.000 0.353 299 M C -0.052 176.195 176.300 -0.090 0.000 1.304 299 M CA 0.273 55.415 55.300 -0.263 0.000 1.115 299 M CB 0.642 32.693 32.600 -0.915 0.000 1.664 299 M HN 0.373 nan 8.290 nan 0.000 0.459 300 K N 2.102 122.480 120.400 -0.036 0.000 2.316 300 K HA 0.345 4.665 4.320 -0.001 0.000 0.289 300 K C 0.753 177.457 176.600 0.172 0.000 1.070 300 K CA -0.232 56.100 56.287 0.074 0.000 0.928 300 K CB 0.774 33.309 32.500 0.058 0.000 1.039 300 K HN 0.877 nan 8.250 nan 0.000 0.480 301 G N 2.366 111.350 108.800 0.307 0.000 2.580 301 G HA2 0.435 4.395 3.960 -0.001 0.000 0.225 301 G HA3 0.435 4.395 3.960 -0.001 0.000 0.225 301 G C -0.630 174.383 174.900 0.187 0.000 1.521 301 G CA -0.156 45.179 45.100 0.390 0.000 1.068 301 G HN 0.516 nan 8.290 nan 0.000 0.564 302 L N -2.600 118.690 121.223 0.111 0.000 4.947 302 L HA 0.438 4.778 4.340 -0.001 0.000 0.232 302 L C -1.001 175.870 176.870 0.003 0.000 1.064 302 L CA 0.133 54.972 54.840 -0.001 0.000 0.907 302 L CB 1.013 43.045 42.059 -0.046 0.000 1.524 302 L HN 0.904 nan 8.230 nan 0.000 0.332 303 T N 3.720 118.240 114.554 -0.058 0.000 3.066 303 T HA 0.588 4.937 4.350 -0.001 0.000 0.318 303 T C -0.783 173.916 174.700 -0.000 0.000 0.979 303 T CA -0.158 61.955 62.100 0.022 0.000 1.025 303 T CB -0.024 68.853 68.868 0.016 0.000 1.002 303 T HN 0.466 nan 8.240 nan 0.000 0.453 304 Y N 3.096 123.395 120.300 -0.001 0.000 2.550 304 Y HA 0.330 4.879 4.550 -0.001 0.000 0.343 304 Y C 1.793 177.685 175.900 -0.014 0.000 1.245 304 Y CA 0.165 58.258 58.100 -0.010 0.000 1.462 304 Y CB 0.554 39.009 38.460 -0.007 0.000 1.340 304 Y HN 0.666 nan 8.280 nan 0.000 0.604 305 T N 0.191 114.830 114.554 0.141 0.000 2.895 305 T HA 0.488 4.837 4.350 -0.001 0.000 0.283 305 T C -0.199 174.546 174.700 0.074 0.000 1.014 305 T CA -1.182 60.964 62.100 0.078 0.000 1.037 305 T CB 1.219 70.113 68.868 0.043 0.000 1.006 305 T HN 0.526 nan 8.240 nan 0.000 0.468 306 M N 2.091 121.720 119.600 0.048 0.000 2.250 306 M HA 0.246 4.726 4.480 -0.001 0.000 0.337 306 M C -0.178 176.141 176.300 0.032 0.000 1.161 306 M CA -0.121 55.200 55.300 0.034 0.000 1.088 306 M CB -0.396 32.224 32.600 0.033 0.000 1.639 306 M HN 0.873 nan 8.290 nan 0.000 0.447 307 c N 3.372 121.970 118.600 -0.003 0.000 2.595 307 c HA 0.112 4.681 4.570 -0.001 0.000 0.384 307 c C 0.517 174.677 174.090 0.118 0.000 1.289 307 c CA -0.816 55.463 56.329 -0.084 0.000 2.372 307 c CB 0.199 42.463 42.510 -0.410 0.000 2.593 307 c HN 0.740 nan 8.230 nan 0.000 0.639 308 D N 1.568 122.144 120.400 0.294 0.000 2.368 308 D HA -0.052 4.588 4.640 -0.001 0.000 0.268 308 D C 1.108 177.541 176.300 0.221 0.000 1.298 308 D CA 0.318 54.454 54.000 0.227 0.000 0.938 308 D CB 0.362 41.253 40.800 0.151 0.000 1.101 308 D HN 0.630 nan 8.370 nan 0.000 0.509 309 K N 2.343 122.854 120.400 0.184 0.000 2.520 309 K HA -0.178 4.142 4.320 -0.001 0.000 0.198 309 K C 0.986 177.706 176.600 0.199 0.000 1.045 309 K CA 1.523 57.938 56.287 0.213 0.000 0.934 309 K CB 0.070 32.640 32.500 0.116 0.000 0.766 309 K HN 0.451 nan 8.250 nan 0.000 0.483 310 T N -3.686 110.937 114.554 0.114 0.000 3.111 310 T HA 0.240 4.590 4.350 -0.001 0.000 0.284 310 T C 0.351 175.034 174.700 -0.029 0.000 0.983 310 T CA -0.627 61.508 62.100 0.060 0.000 0.900 310 T CB 0.306 69.185 68.868 0.018 0.000 1.132 310 T HN 0.073 nan 8.240 nan 0.000 0.531 311 K N 1.175 121.482 120.400 -0.155 0.000 2.965 311 K HA 0.407 4.727 4.320 -0.001 0.000 0.216 311 K C -1.253 175.098 176.600 -0.416 0.000 1.164 311 K CA -0.427 55.637 56.287 -0.371 0.000 1.153 311 K CB 0.112 32.187 32.500 -0.708 0.000 1.045 311 K HN 0.247 nan 8.250 nan 0.000 0.460 312 F N 0.729 120.695 119.950 0.026 0.000 2.522 312 F HA 0.368 4.894 4.527 -0.001 0.000 0.324 312 F C 0.693 176.419 175.800 -0.124 0.000 1.077 312 F CA -0.652 57.345 58.000 -0.005 0.000 0.944 312 F CB 2.018 40.980 39.000 -0.063 0.000 1.175 312 F HN -0.053 nan 8.300 nan 0.000 0.468 313 T N -2.254 112.352 114.554 0.087 0.000 2.923 313 T HA 0.352 4.702 4.350 -0.001 0.000 0.311 313 T C -1.362 173.305 174.700 -0.055 0.000 1.183 313 T CA -1.009 61.072 62.100 -0.032 0.000 1.020 313 T CB 0.702 69.599 68.868 0.047 0.000 1.165 313 T HN 0.457 nan 8.240 nan 0.000 0.482 314 W N 2.375 123.750 121.300 0.126 0.000 2.446 314 W HA 0.369 5.028 4.660 -0.001 0.000 0.316 314 W C 1.673 178.239 176.519 0.079 0.000 1.376 314 W CA -0.548 56.849 57.345 0.087 0.000 1.300 314 W CB 0.879 30.390 29.460 0.084 0.000 1.351 314 W HN 0.856 nan 8.180 nan 0.000 0.530 315 K N 2.315 122.912 120.400 0.329 0.000 2.262 315 K HA 0.123 4.443 4.320 -0.001 0.000 0.200 315 K C 0.313 177.033 176.600 0.200 0.000 1.049 315 K CA 0.830 57.249 56.287 0.219 0.000 0.979 315 K CB 0.296 32.903 32.500 0.179 0.000 0.773 315 K HN 0.355 nan 8.250 nan 0.000 0.474 316 R N 0.705 121.344 120.500 0.231 0.000 2.605 316 R HA 0.256 4.596 4.340 -0.001 0.000 0.291 316 R C -1.316 174.996 176.300 0.019 0.000 1.226 316 R CA -0.364 55.806 56.100 0.117 0.000 0.981 316 R CB 1.789 32.152 30.300 0.105 0.000 1.215 316 R HN 0.143 nan 8.270 nan 0.000 0.428 317 A N 4.336 127.054 122.820 -0.171 0.000 2.492 317 A HA 0.304 4.623 4.320 -0.001 0.000 0.236 317 A C -2.043 175.132 177.584 -0.682 0.000 1.078 317 A CA -0.782 50.822 52.037 -0.722 0.000 0.773 317 A CB -0.285 18.316 19.000 -0.665 0.000 1.023 317 A HN 0.308 nan 8.150 nan 0.000 0.504 318 P HA 0.139 nan 4.420 nan 0.000 0.261 318 P C -0.103 176.991 177.300 -0.344 0.000 1.173 318 P CA 0.879 63.571 63.100 -0.680 0.000 0.760 318 P CB 0.539 31.812 31.700 -0.713 0.000 0.783 319 T N 1.103 115.453 114.554 -0.341 0.000 2.853 319 T HA 0.189 4.539 4.350 -0.001 0.000 0.311 319 T C -1.452 173.172 174.700 -0.126 0.000 1.307 319 T CA -0.896 61.179 62.100 -0.041 0.000 1.019 319 T CB 1.011 69.872 68.868 -0.012 0.000 1.264 319 T HN 0.241 nan 8.240 nan 0.000 0.497 320 D N 1.607 122.098 120.400 0.151 0.000 2.450 320 D HA 0.078 4.717 4.640 -0.001 0.000 0.247 320 D C 1.462 177.730 176.300 -0.054 0.000 1.162 320 D CA 0.563 54.615 54.000 0.086 0.000 0.879 320 D CB 1.397 42.305 40.800 0.180 0.000 1.163 320 D HN 0.628 nan 8.370 nan 0.000 0.472 321 S N 2.628 118.221 115.700 -0.178 0.000 2.489 321 S HA 0.087 4.557 4.470 -0.001 0.000 0.228 321 S C 1.569 175.997 174.600 -0.286 0.000 0.995 321 S CA 0.773 58.799 58.200 -0.290 0.000 0.934 321 S CB 0.143 63.001 63.200 -0.570 0.000 0.771 321 S HN 0.857 nan 8.310 nan 0.000 0.522 322 G N 1.603 110.310 108.800 -0.154 0.000 2.176 322 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.232 322 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.232 322 G C 0.202 175.153 174.900 0.086 0.000 0.986 322 G CA 0.150 45.257 45.100 0.011 0.000 0.643 322 G HN 1.120 nan 8.290 nan 0.000 0.522 323 H N -1.361 117.763 119.070 0.091 0.000 2.695 323 H HA 0.463 5.019 4.556 -0.001 0.000 0.222 323 H C 0.022 175.389 175.328 0.065 0.000 1.412 323 H CA -0.058 56.042 56.048 0.086 0.000 1.347 323 H CB -0.209 29.611 29.762 0.097 0.000 1.858 323 H HN 0.132 nan 8.280 nan 0.000 0.519 324 D N 1.384 121.825 120.400 0.068 0.000 2.911 324 D HA -0.144 4.496 4.640 -0.001 0.000 0.227 324 D C -0.059 176.251 176.300 0.017 0.000 1.164 324 D CA 1.906 55.943 54.000 0.061 0.000 0.782 324 D CB -0.688 40.170 40.800 0.096 0.000 1.094 324 D HN 0.806 nan 8.370 nan 0.000 0.425 325 T N -4.473 110.034 114.554 -0.077 0.000 2.816 325 T HA 0.640 4.990 4.350 -0.001 0.000 0.299 325 T C -0.301 174.249 174.700 -0.251 0.000 1.230 325 T CA -0.847 61.177 62.100 -0.126 0.000 1.007 325 T CB 2.767 71.593 68.868 -0.071 0.000 1.289 325 T HN -0.141 nan 8.240 nan 0.000 0.508 326 V N 1.620 121.315 119.914 -0.364 0.000 2.483 326 V HA 0.760 4.880 4.120 -0.001 0.000 0.295 326 V C 0.265 176.085 176.094 -0.457 0.000 1.035 326 V CA -0.725 61.221 62.300 -0.591 0.000 0.896 326 V CB 1.086 32.313 31.823 -0.994 0.000 0.986 326 V HN 1.051 nan 8.190 nan 0.000 0.447 327 V N 2.868 122.533 119.914 -0.414 0.000 2.960 327 V HA 0.911 5.031 4.120 -0.001 0.000 0.315 327 V C -0.542 175.339 176.094 -0.354 0.000 1.087 327 V CA -0.787 61.289 62.300 -0.373 0.000 0.982 327 V CB 1.951 33.702 31.823 -0.119 0.000 1.039 327 V HN 1.056 nan 8.190 nan 0.000 0.437 328 M N 0.525 119.890 119.600 -0.392 0.000 2.790 328 M HA 0.733 5.213 4.480 -0.001 0.000 0.272 328 M C -1.956 174.300 176.300 -0.073 0.000 1.168 328 M CA -0.572 54.623 55.300 -0.175 0.000 0.829 328 M CB 2.600 35.120 32.600 -0.132 0.000 1.675 328 M HN 0.726 nan 8.290 nan 0.000 0.505 329 E N 1.336 121.624 120.200 0.148 0.000 2.292 329 E HA 0.689 5.039 4.350 -0.001 0.000 0.272 329 E C -1.099 175.641 176.600 0.234 0.000 0.881 329 E CA -1.103 55.411 56.400 0.189 0.000 0.754 329 E CB 3.467 33.308 29.700 0.236 0.000 1.201 329 E HN 0.652 nan 8.360 nan 0.000 0.425 330 V N -0.861 119.138 119.914 0.141 0.000 3.103 330 V HA 0.747 4.867 4.120 -0.001 0.000 0.318 330 V C -0.273 175.942 176.094 0.201 0.000 1.114 330 V CA -0.561 61.803 62.300 0.107 0.000 1.020 330 V CB 2.005 33.772 31.823 -0.093 0.000 1.085 330 V HN 0.603 nan 8.190 nan 0.000 0.446 331 T N 2.545 117.237 114.554 0.230 0.000 2.829 331 T HA 0.662 5.011 4.350 -0.001 0.000 0.280 331 T C -1.330 173.542 174.700 0.286 0.000 0.999 331 T CA 0.036 62.268 62.100 0.220 0.000 0.983 331 T CB 1.192 70.139 68.868 0.132 0.000 0.968 331 T HN 0.686 nan 8.240 nan 0.000 0.446 332 F N 2.595 122.555 119.950 0.017 0.000 2.507 332 F HA 0.474 5.000 4.527 -0.001 0.000 0.325 332 F C 1.060 176.770 175.800 -0.151 0.000 1.116 332 F CA -0.984 56.900 58.000 -0.194 0.000 0.930 332 F CB 1.830 40.706 39.000 -0.206 0.000 1.146 332 F HN 0.536 nan 8.300 nan 0.000 0.447 333 S N 2.355 117.583 115.700 -0.787 0.000 2.524 333 S HA 0.342 4.812 4.470 -0.001 0.000 0.215 333 S C 0.927 175.078 174.600 -0.749 0.000 0.986 333 S CA 0.105 57.964 58.200 -0.568 0.000 0.911 333 S CB -0.301 62.674 63.200 -0.374 0.000 0.805 333 S HN 0.759 nan 8.310 nan 0.000 0.501 334 G N 2.002 109.855 108.800 -1.579 0.000 2.516 334 G HA2 0.423 4.382 3.960 -0.001 0.000 0.276 334 G HA3 0.423 4.382 3.960 -0.001 0.000 0.276 334 G C -0.062 174.681 174.900 -0.261 0.000 1.390 334 G CA -0.051 44.478 45.100 -0.951 0.000 1.050 334 G HN 0.475 nan 8.290 nan 0.000 0.519 335 T N -1.021 113.557 114.554 0.040 0.000 2.794 335 T HA 0.489 4.838 4.350 -0.001 0.000 0.296 335 T C -0.109 174.732 174.700 0.236 0.000 0.949 335 T CA -0.440 61.725 62.100 0.109 0.000 1.101 335 T CB 0.929 69.830 68.868 0.054 0.000 0.905 335 T HN 0.439 nan 8.240 nan 0.000 0.516 336 K N 3.732 124.236 120.400 0.173 0.000 2.095 336 K HA 0.600 4.919 4.320 -0.001 0.000 0.252 336 K C -2.257 174.382 176.600 0.064 0.000 0.977 336 K CA -1.979 54.399 56.287 0.151 0.000 0.900 336 K CB 0.831 33.423 32.500 0.153 0.000 1.060 336 K HN 0.507 nan 8.250 nan 0.000 0.449 337 P HA 0.386 nan 4.420 nan 0.000 0.283 337 P C -0.805 176.564 177.300 0.115 0.000 1.278 337 P CA -0.600 62.556 63.100 0.092 0.000 0.834 337 P CB 0.979 32.734 31.700 0.092 0.000 1.150 338 c N -1.664 117.038 118.600 0.170 0.000 3.306 338 c HA 0.682 5.252 4.570 -0.001 0.000 0.335 338 c C -0.507 173.634 174.090 0.084 0.000 1.382 338 c CA -1.055 55.363 56.329 0.147 0.000 1.254 338 c CB 1.265 43.750 42.510 -0.042 0.000 1.555 338 c HN 0.762 nan 8.230 nan 0.000 0.463 339 R N 0.925 121.444 120.500 0.032 0.000 2.297 339 R HA 0.725 5.064 4.340 -0.001 0.000 0.308 339 R C -0.561 175.683 176.300 -0.094 0.000 1.029 339 R CA -0.514 55.520 56.100 -0.111 0.000 0.929 339 R CB 0.478 30.715 30.300 -0.104 0.000 1.046 339 R HN 0.753 nan 8.270 nan 0.000 0.461 340 I N 6.889 127.385 120.570 -0.125 0.000 2.496 340 I HA 0.188 4.357 4.170 -0.001 0.000 0.285 340 I C -1.702 174.331 176.117 -0.140 0.000 1.080 340 I CA -1.975 59.245 61.300 -0.134 0.000 1.404 340 I CB 1.221 39.081 38.000 -0.234 0.000 1.403 340 I HN 0.478 nan 8.210 nan 0.000 0.539 341 P HA 0.205 nan 4.420 nan 0.000 0.280 341 P C -0.807 176.418 177.300 -0.126 0.000 1.386 341 P CA -0.104 62.948 63.100 -0.080 0.000 0.899 341 P CB 0.883 32.576 31.700 -0.011 0.000 1.098 342 V N 5.803 125.652 119.914 -0.109 0.000 2.555 342 V HA 0.660 4.780 4.120 -0.001 0.000 0.302 342 V C 0.606 176.680 176.094 -0.034 0.000 1.038 342 V CA -0.509 61.735 62.300 -0.094 0.000 0.887 342 V CB 1.851 33.598 31.823 -0.127 0.000 0.991 342 V HN 0.652 nan 8.190 nan 0.000 0.434 343 R N 3.241 123.755 120.500 0.024 0.000 2.747 343 R HA 0.953 5.293 4.340 -0.001 0.000 0.272 343 R C -1.519 174.854 176.300 0.122 0.000 1.032 343 R CA -0.765 55.371 56.100 0.061 0.000 0.896 343 R CB 2.116 32.459 30.300 0.072 0.000 1.253 343 R HN 0.917 nan 8.270 nan 0.000 0.461 344 A N 0.593 123.484 122.820 0.120 0.000 2.594 344 A HA 0.659 4.979 4.320 -0.001 0.000 0.295 344 A C -1.158 176.507 177.584 0.135 0.000 1.071 344 A CA -0.276 51.832 52.037 0.119 0.000 0.685 344 A CB 1.976 20.998 19.000 0.037 0.000 1.285 344 A HN 1.155 nan 8.150 nan 0.000 0.405 345 V N -1.492 118.511 119.914 0.148 0.000 2.876 345 V HA 0.942 5.062 4.120 -0.001 0.000 0.312 345 V C 0.122 176.285 176.094 0.114 0.000 1.085 345 V CA -0.425 61.957 62.300 0.138 0.000 0.945 345 V CB 1.415 33.350 31.823 0.187 0.000 1.017 345 V HN 2.134 nan 8.190 nan 0.000 0.428 346 A N 2.869 125.750 122.820 0.102 0.000 2.302 346 A HA 0.402 4.721 4.320 -0.001 0.000 0.295 346 A C 0.415 178.088 177.584 0.147 0.000 1.235 346 A CA -0.338 51.769 52.037 0.117 0.000 0.876 346 A CB -0.468 18.587 19.000 0.092 0.000 1.133 346 A HN 1.394 nan 8.150 nan 0.000 0.533 347 H N 2.559 121.672 119.070 0.072 0.000 3.173 347 H HA -0.053 4.503 4.556 -0.001 0.000 0.241 347 H C 1.013 176.376 175.328 0.059 0.000 0.781 347 H CA 1.969 58.058 56.048 0.068 0.000 1.436 347 H CB -0.430 29.371 29.762 0.064 0.000 1.406 347 H HN 1.653 nan 8.280 nan 0.000 0.491 348 G N 3.833 112.557 108.800 -0.126 0.000 2.851 348 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.272 348 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.272 348 G C -0.092 174.826 174.900 0.031 0.000 1.100 348 G CA 0.190 45.271 45.100 -0.031 0.000 1.197 348 G HN 0.947 nan 8.290 nan 0.000 0.561 349 S N 0.049 115.758 115.700 0.015 0.000 4.608 349 S HA 0.097 4.567 4.470 -0.001 0.000 0.044 349 S C -1.049 173.571 174.600 0.033 0.000 0.861 349 S CA 0.041 58.259 58.200 0.029 0.000 0.880 349 S CB 0.344 63.571 63.200 0.044 0.000 0.479 349 S HN 0.562 nan 8.310 nan 0.000 0.793 350 P HA 0.006 nan 4.420 nan 0.000 0.240 350 P C 0.091 177.401 177.300 0.016 0.000 1.186 350 P CA 0.804 63.923 63.100 0.032 0.000 0.755 350 P CB 0.047 31.753 31.700 0.010 0.000 0.870 351 D N -0.837 119.572 120.400 0.016 0.000 2.407 351 D HA 0.090 4.729 4.640 -0.001 0.000 0.208 351 D C 0.280 176.588 176.300 0.014 0.000 1.083 351 D CA 0.243 54.247 54.000 0.007 0.000 0.844 351 D CB 1.225 42.027 40.800 0.003 0.000 0.967 351 D HN 0.084 nan 8.370 nan 0.000 0.506 352 V N 2.220 122.149 119.914 0.026 0.000 2.384 352 V HA 0.183 4.303 4.120 -0.001 0.000 0.287 352 V C 0.084 176.201 176.094 0.038 0.000 1.020 352 V CA -1.043 61.273 62.300 0.027 0.000 0.850 352 V CB 1.529 33.368 31.823 0.028 0.000 0.987 352 V HN -0.048 nan 8.190 nan 0.000 0.436 353 N N 4.078 122.796 118.700 0.030 0.000 2.401 353 N HA 0.147 4.886 4.740 -0.001 0.000 0.255 353 N C 0.525 176.052 175.510 0.028 0.000 1.110 353 N CA -0.191 52.881 53.050 0.036 0.000 0.949 353 N CB 1.627 40.127 38.487 0.022 0.000 1.110 353 N HN 0.559 nan 8.380 nan 0.000 0.490 354 V N 1.359 121.294 119.914 0.036 0.000 3.621 354 V HA 0.513 4.632 4.120 -0.001 0.000 0.285 354 V C 0.744 176.844 176.094 0.010 0.000 1.346 354 V CA -0.194 62.121 62.300 0.025 0.000 1.104 354 V CB -0.841 31.004 31.823 0.036 0.000 0.913 354 V HN 0.607 nan 8.190 nan 0.000 0.432 355 A N 1.523 124.346 122.820 0.004 0.000 2.409 355 A HA 0.751 5.070 4.320 -0.001 0.000 0.267 355 A C -0.091 177.472 177.584 -0.036 0.000 1.127 355 A CA -0.174 51.849 52.037 -0.024 0.000 0.795 355 A CB 0.070 19.054 19.000 -0.027 0.000 1.061 355 A HN 0.565 nan 8.150 nan 0.000 0.502 356 M N 4.029 123.599 119.600 -0.050 0.000 2.023 356 M HA 0.292 4.771 4.480 -0.001 0.000 0.325 356 M C -0.907 175.350 176.300 -0.072 0.000 0.963 356 M CA 0.071 55.341 55.300 -0.051 0.000 0.928 356 M CB 1.081 33.659 32.600 -0.037 0.000 1.429 356 M HN 0.529 nan 8.290 nan 0.000 0.404 357 L N 3.754 124.929 121.223 -0.080 0.000 2.410 357 L HA 0.157 4.496 4.340 -0.001 0.000 0.273 357 L C 1.130 177.943 176.870 -0.095 0.000 1.152 357 L CA -0.373 54.408 54.840 -0.098 0.000 0.855 357 L CB 0.750 42.748 42.059 -0.102 0.000 1.129 357 L HN 0.739 nan 8.230 nan 0.000 0.463 358 I N 0.938 121.455 120.570 -0.090 0.000 2.584 358 I HA -0.053 4.117 4.170 -0.001 0.000 0.255 358 I C 1.219 177.294 176.117 -0.070 0.000 1.145 358 I CA 0.804 62.062 61.300 -0.071 0.000 1.462 358 I CB -0.528 37.462 38.000 -0.017 0.000 1.102 358 I HN 0.548 nan 8.210 nan 0.000 0.433 359 T N 4.917 119.432 114.554 -0.066 0.000 2.750 359 T HA 0.069 4.419 4.350 -0.001 0.000 0.286 359 T C -1.037 173.621 174.700 -0.070 0.000 0.911 359 T CA -0.913 61.160 62.100 -0.045 0.000 1.130 359 T CB 0.939 69.767 68.868 -0.066 0.000 0.873 359 T HN 0.191 nan 8.240 nan 0.000 0.536 360 P HA -0.131 nan 4.420 nan 0.000 0.215 360 P C 0.432 177.685 177.300 -0.077 0.000 1.157 360 P CA 1.303 64.358 63.100 -0.075 0.000 0.874 360 P CB 0.273 31.938 31.700 -0.059 0.000 0.790 361 N N -0.303 118.348 118.700 -0.081 0.000 2.648 361 N HA 0.226 4.966 4.740 -0.001 0.000 0.261 361 N C -2.853 172.568 175.510 -0.149 0.000 1.138 361 N CA -2.294 50.680 53.050 -0.127 0.000 0.804 361 N CB 0.807 39.206 38.487 -0.148 0.000 1.237 361 N HN -0.075 nan 8.380 nan 0.000 0.532 362 P HA 0.156 nan 4.420 nan 0.000 0.270 362 P C -0.818 176.381 177.300 -0.170 0.000 1.242 362 P CA 0.123 63.143 63.100 -0.134 0.000 0.768 362 P CB 0.574 32.187 31.700 -0.144 0.000 0.820 363 T N 1.253 115.725 114.554 -0.138 0.000 2.864 363 T HA 0.551 4.901 4.350 -0.001 0.000 0.299 363 T C -0.386 174.301 174.700 -0.022 0.000 1.166 363 T CA -0.895 61.121 62.100 -0.141 0.000 1.007 363 T CB 1.313 70.012 68.868 -0.281 0.000 1.219 363 T HN 0.104 nan 8.240 nan 0.000 0.506 364 I N 2.456 123.027 120.570 0.002 0.000 2.330 364 I HA 0.435 4.604 4.170 -0.001 0.000 0.289 364 I C 0.320 176.509 176.117 0.120 0.000 1.001 364 I CA -0.538 60.796 61.300 0.056 0.000 1.193 364 I CB 1.269 39.258 38.000 -0.018 0.000 1.345 364 I HN 0.733 nan 8.210 nan 0.000 0.461 365 E N 4.626 124.911 120.200 0.141 0.000 2.700 365 E HA 0.354 4.704 4.350 -0.001 0.000 0.253 365 E C 0.584 177.260 176.600 0.127 0.000 1.175 365 E CA -0.451 56.049 56.400 0.167 0.000 1.010 365 E CB 0.888 30.700 29.700 0.185 0.000 1.284 365 E HN 0.428 nan 8.360 nan 0.000 0.557 366 N N 0.543 119.309 118.700 0.109 0.000 2.305 366 N HA -0.095 4.645 4.740 -0.001 0.000 0.179 366 N C 1.260 176.814 175.510 0.074 0.000 1.019 366 N CA 0.455 53.553 53.050 0.080 0.000 0.869 366 N CB 0.068 38.588 38.487 0.055 0.000 1.000 366 N HN 0.405 nan 8.380 nan 0.000 0.431 367 N N 0.705 119.452 118.700 0.077 0.000 2.396 367 N HA -0.010 4.730 4.740 -0.001 0.000 0.180 367 N C 0.898 176.442 175.510 0.058 0.000 1.028 367 N CA 1.264 54.350 53.050 0.060 0.000 0.893 367 N CB 0.440 38.959 38.487 0.053 0.000 0.967 367 N HN 0.218 nan 8.380 nan 0.000 0.440 368 G N -1.414 107.431 108.800 0.074 0.000 2.586 368 G HA2 0.447 4.407 3.960 -0.001 0.000 0.105 368 G HA3 0.447 4.407 3.960 -0.001 0.000 0.105 368 G C -0.336 174.620 174.900 0.092 0.000 1.129 368 G CA 0.357 45.501 45.100 0.073 0.000 1.127 368 G HN 0.710 nan 8.290 nan 0.000 0.532 369 G N -2.018 106.834 108.800 0.087 0.000 2.582 369 G HA2 0.488 4.448 3.960 -0.001 0.000 0.222 369 G HA3 0.488 4.448 3.960 -0.001 0.000 0.222 369 G C 1.424 176.401 174.900 0.128 0.000 1.311 369 G CA 1.311 46.471 45.100 0.101 0.000 0.915 369 G HN 2.824 nan 8.290 nan 0.000 0.528 370 G N -1.868 107.003 108.800 0.119 0.000 2.176 370 G HA2 0.103 4.063 3.960 -0.001 0.000 0.232 370 G HA3 0.103 4.063 3.960 -0.001 0.000 0.232 370 G C 0.468 175.445 174.900 0.129 0.000 0.986 370 G CA 0.709 45.881 45.100 0.121 0.000 0.643 370 G HN 2.028 nan 8.290 nan 0.000 0.522 371 F N 1.845 121.797 119.950 0.003 0.000 2.396 371 F HA 0.748 5.274 4.527 -0.001 0.000 0.343 371 F C 0.239 176.021 175.800 -0.030 0.000 1.104 371 F CA -1.043 56.954 58.000 -0.006 0.000 1.161 371 F CB 0.556 39.550 39.000 -0.010 0.000 1.146 371 F HN 0.060 nan 8.300 nan 0.000 0.522 372 I N 5.245 125.263 120.570 -0.920 0.000 2.571 372 I HA 0.291 4.461 4.170 -0.001 0.000 0.289 372 I C -1.110 174.508 176.117 -0.832 0.000 1.115 372 I CA -0.692 60.215 61.300 -0.655 0.000 1.045 372 I CB 2.164 39.950 38.000 -0.355 0.000 1.238 372 I HN 0.552 nan 8.210 nan 0.000 0.424 373 E N 7.706 127.591 120.200 -0.525 0.000 2.222 373 E HA 0.811 5.160 4.350 -0.001 0.000 0.267 373 E C -1.275 175.192 176.600 -0.222 0.000 0.884 373 E CA -0.721 55.470 56.400 -0.347 0.000 0.764 373 E CB 2.127 31.760 29.700 -0.112 0.000 1.169 373 E HN 0.633 nan 8.360 nan 0.000 0.413 374 M N 0.852 120.318 119.600 -0.223 0.000 2.682 374 M HA 0.419 4.898 4.480 -0.001 0.000 0.272 374 M C -1.727 174.471 176.300 -0.170 0.000 1.232 374 M CA -0.940 54.255 55.300 -0.177 0.000 0.849 374 M CB 2.140 34.626 32.600 -0.189 0.000 1.695 374 M HN 0.249 nan 8.290 nan 0.000 0.481 375 Q N 1.305 121.036 119.800 -0.115 0.000 2.309 375 Q HA 0.843 5.183 4.340 -0.001 0.000 0.264 375 Q C -1.592 174.363 176.000 -0.076 0.000 1.008 375 Q CA -0.793 54.959 55.803 -0.084 0.000 0.853 375 Q CB 2.975 31.692 28.738 -0.036 0.000 1.314 375 Q HN 0.646 nan 8.270 nan 0.000 0.448 376 L N 2.043 123.234 121.223 -0.053 0.000 2.350 376 L HA 0.604 4.943 4.340 -0.001 0.000 0.260 376 L C -2.364 174.517 176.870 0.019 0.000 1.015 376 L CA -2.394 52.438 54.840 -0.013 0.000 0.821 376 L CB 2.003 44.064 42.059 0.004 0.000 1.370 376 L HN 0.415 nan 8.230 nan 0.000 0.416 377 P HA 0.148 nan 4.420 nan 0.000 0.270 377 P C -2.572 174.723 177.300 -0.009 0.000 1.223 377 P CA -0.961 62.147 63.100 0.012 0.000 0.785 377 P CB -0.235 31.477 31.700 0.021 0.000 0.923 378 P HA 0.233 nan 4.420 nan 0.000 0.272 378 P C 0.381 177.592 177.300 -0.147 0.000 1.230 378 P CA 0.585 63.610 63.100 -0.125 0.000 0.788 378 P CB 0.429 32.068 31.700 -0.101 0.000 0.949 379 G N 1.428 110.022 108.800 -0.343 0.000 2.428 379 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.202 379 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.202 379 G C -1.472 173.377 174.900 -0.084 0.000 1.247 379 G CA -0.614 44.380 45.100 -0.176 0.000 1.020 379 G HN 0.525 nan 8.290 nan 0.000 0.529 380 D N 2.102 122.585 120.400 0.137 0.000 2.249 380 D HA 0.474 5.113 4.640 -0.001 0.000 0.246 380 D C 0.059 176.462 176.300 0.171 0.000 1.114 380 D CA 0.011 54.124 54.000 0.189 0.000 0.854 380 D CB 0.700 41.587 40.800 0.144 0.000 1.132 380 D HN 0.408 nan 8.370 nan 0.000 0.461 381 N N 1.702 120.507 118.700 0.176 0.000 2.405 381 N HA 0.533 5.273 4.740 -0.001 0.000 0.285 381 N C -0.533 175.057 175.510 0.134 0.000 1.262 381 N CA -0.580 52.569 53.050 0.165 0.000 0.773 381 N CB 2.347 40.944 38.487 0.182 0.000 1.490 381 N HN 0.268 nan 8.380 nan 0.000 0.486 382 I N 1.680 122.276 120.570 0.043 0.000 2.439 382 I HA 0.404 4.574 4.170 -0.001 0.000 0.285 382 I C -0.307 175.646 176.117 -0.273 0.000 1.021 382 I CA -0.562 60.659 61.300 -0.131 0.000 1.091 382 I CB 1.690 39.545 38.000 -0.241 0.000 1.242 382 I HN 0.263 nan 8.210 nan 0.000 0.439 383 I N 5.977 126.438 120.570 -0.182 0.000 2.396 383 I HA 0.242 4.412 4.170 -0.001 0.000 0.292 383 I C -1.047 174.960 176.117 -0.184 0.000 0.999 383 I CA -0.445 60.794 61.300 -0.101 0.000 1.310 383 I CB 0.699 38.719 38.000 0.034 0.000 1.404 383 I HN 0.389 nan 8.210 nan 0.000 0.496 384 Y N 4.801 125.160 120.300 0.098 0.000 2.326 384 Y HA 0.388 4.937 4.550 -0.001 0.000 0.331 384 Y C -0.182 175.684 175.900 -0.056 0.000 0.962 384 Y CA -0.826 57.304 58.100 0.049 0.000 1.167 384 Y CB 1.793 40.271 38.460 0.029 0.000 1.148 384 Y HN 0.160 nan 8.280 nan 0.000 0.463 385 V N 4.530 124.437 119.914 -0.011 0.000 2.239 385 V HA 0.596 4.716 4.120 -0.001 0.000 0.267 385 V C 0.723 176.675 176.094 -0.238 0.000 1.056 385 V CA 0.259 62.373 62.300 -0.310 0.000 0.830 385 V CB 0.117 31.547 31.823 -0.654 0.000 1.090 385 V HN 1.124 nan 8.190 nan 0.000 0.459 386 G N 4.568 113.330 108.800 -0.063 0.000 2.523 386 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.271 386 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.271 386 G C 0.591 175.547 174.900 0.094 0.000 1.146 386 G CA 0.518 45.671 45.100 0.089 0.000 0.961 386 G HN 0.520 nan 8.290 nan 0.000 0.549 387 E N -0.030 120.247 120.200 0.128 0.000 2.452 387 E HA 0.209 4.559 4.350 -0.001 0.000 0.197 387 E C 0.976 177.675 176.600 0.166 0.000 1.022 387 E CA -0.234 56.234 56.400 0.113 0.000 0.890 387 E CB 0.312 30.061 29.700 0.082 0.000 0.918 387 E HN 0.355 nan 8.360 nan 0.000 0.496 388 L N 2.083 123.374 121.223 0.114 0.000 2.462 388 L HA 0.051 4.391 4.340 -0.001 0.000 0.272 388 L C 0.006 176.968 176.870 0.154 0.000 1.166 388 L CA 0.212 55.074 54.840 0.036 0.000 0.880 388 L CB 0.663 42.586 42.059 -0.227 0.000 1.142 388 L HN -0.099 nan 8.230 nan 0.000 0.473 389 S N 4.447 120.313 115.700 0.277 0.000 2.709 389 S HA 0.736 5.206 4.470 -0.001 0.000 0.302 389 S C -0.831 174.058 174.600 0.482 0.000 1.127 389 S CA -0.641 57.724 58.200 0.275 0.000 0.905 389 S CB 1.695 64.991 63.200 0.159 0.000 1.151 389 S HN 0.930 nan 8.310 nan 0.000 0.510 390 H N 0.141 119.302 119.070 0.151 0.000 3.139 390 H HA 0.241 4.796 4.556 -0.001 0.000 0.325 390 H C -1.569 173.757 175.328 -0.004 0.000 1.146 390 H CA -0.291 55.815 56.048 0.096 0.000 1.351 390 H CB 1.747 31.486 29.762 -0.038 0.000 2.005 390 H HN 0.760 nan 8.280 nan 0.000 0.517 391 Q N 2.443 122.257 119.800 0.023 0.000 2.340 391 Q HA 0.102 4.441 4.340 -0.001 0.000 0.249 391 Q C -0.400 175.803 176.000 0.340 0.000 0.957 391 Q CA 0.046 55.921 55.803 0.119 0.000 0.882 391 Q CB 1.954 30.696 28.738 0.006 0.000 1.235 391 Q HN 0.548 nan 8.270 nan 0.000 0.439 392 W N 4.609 125.955 121.300 0.077 0.000 3.211 392 W HA 0.314 4.973 4.660 -0.001 0.000 0.335 392 W C -2.309 174.269 176.519 0.099 0.000 1.113 392 W CA -0.848 56.536 57.345 0.065 0.000 1.235 392 W CB 1.011 30.462 29.460 -0.016 0.000 1.365 392 W HN 0.550 nan 8.180 nan 0.000 0.476 393 F N 6.163 125.536 119.950 -0.963 0.000 2.404 393 F HA 0.330 4.857 4.527 -0.001 0.000 0.354 393 F C -0.188 175.088 175.800 -0.874 0.000 1.122 393 F CA -0.329 57.261 58.000 -0.683 0.000 1.080 393 F CB 1.270 39.981 39.000 -0.481 0.000 1.131 393 F HN 0.326 nan 8.300 nan 0.000 0.471 394 Q N 6.532 125.733 119.800 -0.998 0.000 2.340 394 Q HA 0.241 4.581 4.340 -0.001 0.000 0.259 394 Q C -0.878 174.625 176.000 -0.828 0.000 0.964 394 Q CA -0.625 54.866 55.803 -0.519 0.000 0.900 394 Q CB 0.862 29.569 28.738 -0.051 0.000 1.228 394 Q HN 0.670 nan 8.270 nan 0.000 0.449 395 K N 1.839 121.942 120.400 -0.494 0.000 2.295 395 K HA 0.574 4.893 4.320 -0.001 0.000 0.270 395 K C 0.369 176.873 176.600 -0.161 0.000 1.011 395 K CA -0.368 55.743 56.287 -0.293 0.000 0.953 395 K CB 0.627 33.085 32.500 -0.070 0.000 0.956 395 K HN 0.585 nan 8.250 nan 0.000 0.477 396 G N 1.433 110.171 108.800 -0.103 0.000 2.651 396 G HA2 0.096 4.055 3.960 -0.001 0.000 0.260 396 G HA3 0.096 4.055 3.960 -0.001 0.000 0.260 396 G C -0.669 174.221 174.900 -0.018 0.000 1.216 396 G CA -0.898 44.171 45.100 -0.051 0.000 0.913 396 G HN 0.639 nan 8.290 nan 0.000 0.535 397 S N -1.066 114.633 115.700 -0.002 0.000 2.580 397 S HA 0.525 4.995 4.470 -0.001 0.000 0.274 397 S C 0.298 174.902 174.600 0.007 0.000 1.329 397 S CA -0.138 58.071 58.200 0.014 0.000 1.036 397 S CB 1.326 64.543 63.200 0.029 0.000 0.919 397 S HN 0.821 nan 8.310 nan 0.000 0.515 398 S N 0.364 116.068 115.700 0.007 0.000 2.565 398 S HA 0.422 4.891 4.470 -0.001 0.000 0.269 398 S C 0.227 174.808 174.600 -0.033 0.000 1.153 398 S CA -0.820 57.370 58.200 -0.016 0.000 0.835 398 S CB 0.713 63.901 63.200 -0.019 0.000 1.122 398 S HN 0.718 nan 8.310 nan 0.000 0.462 399 I N 0.816 121.338 120.570 -0.079 0.000 3.883 399 I HA 0.678 4.848 4.170 -0.001 0.000 0.326 399 I C 0.790 176.848 176.117 -0.099 0.000 1.283 399 I CA 0.260 61.485 61.300 -0.126 0.000 1.161 399 I CB -0.232 37.586 38.000 -0.303 0.000 1.012 399 I HN 0.890 nan 8.210 nan 0.000 0.421 400 G N 1.277 109.986 108.800 -0.152 0.000 2.355 400 G HA2 0.037 3.997 3.960 -0.001 0.000 0.619 400 G HA3 0.037 3.997 3.960 -0.001 0.000 0.619 400 G C -0.875 173.977 174.900 -0.081 0.000 1.337 400 G CA -1.019 43.839 45.100 -0.404 0.000 0.993 400 G HN 0.268 nan 8.290 nan 0.000 0.599 401 R N 0.000 120.482 120.500 -0.030 0.000 2.786 401 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 401 R CA 0.000 56.189 56.100 0.149 0.000 0.921 401 R CB 0.000 30.343 30.300 0.072 0.000 0.687 401 R HN 0.000 nan 8.270 nan 0.000 0.535