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_C 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 LDKTXXXLPT 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 0.000 176.291 176.300 -0.015 0.000 0.893 2 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 2 R CB 0.000 30.304 30.300 0.006 0.000 0.687 3 c N 0.892 119.481 118.600 -0.018 0.000 2.422 3 c HA 0.925 5.495 4.570 0.000 0.000 0.364 3 c C 1.117 175.225 174.090 0.031 0.000 1.251 3 c CA -0.279 56.038 56.329 -0.019 0.000 2.441 3 c CB 1.928 44.394 42.510 -0.074 0.000 2.393 3 c HN 0.839 nan 8.230 nan 0.000 0.606 4 T N -0.285 114.291 114.554 0.036 0.000 2.912 4 T HA 0.401 4.752 4.350 0.000 0.000 0.288 4 T C -0.936 173.838 174.700 0.122 0.000 1.030 4 T CA -0.190 61.998 62.100 0.146 0.000 1.020 4 T CB 0.587 69.506 68.868 0.085 0.000 1.056 4 T HN 0.655 nan 8.240 nan 0.000 0.480 5 H N 1.285 120.533 119.070 0.295 0.000 2.473 5 H HA 0.468 5.025 4.556 0.000 0.000 0.327 5 H C -0.068 175.396 175.328 0.226 0.000 1.105 5 H CA -0.814 55.355 56.048 0.201 0.000 1.280 5 H CB 0.634 30.455 29.762 0.099 0.000 1.450 5 H HN 0.277 nan 8.280 nan 0.000 0.492 6 L N 2.464 123.827 121.223 0.234 0.000 2.540 6 L HA 0.032 4.372 4.340 0.000 0.000 0.276 6 L C 0.062 177.109 176.870 0.294 0.000 1.212 6 L CA 0.476 55.452 54.840 0.226 0.000 0.893 6 L CB 0.004 42.150 42.059 0.144 0.000 1.138 6 L HN 0.660 nan 8.230 nan 0.000 0.491 7 E N 3.737 124.114 120.200 0.296 0.000 2.250 7 E HA 0.198 4.549 4.350 0.000 0.000 0.269 7 E C 0.504 177.235 176.600 0.217 0.000 1.018 7 E CA -0.693 55.855 56.400 0.248 0.000 0.873 7 E CB 0.849 30.673 29.700 0.206 0.000 1.134 7 E HN 0.637 nan 8.360 nan 0.000 0.403 8 N N 1.607 120.341 118.700 0.057 0.000 2.104 8 N HA -0.183 4.557 4.740 0.000 0.000 0.190 8 N C 1.361 176.609 175.510 -0.437 0.000 1.024 8 N CA 1.256 54.125 53.050 -0.302 0.000 0.853 8 N CB -0.078 38.292 38.487 -0.195 0.000 1.008 8 N HN 0.354 nan 8.380 nan 0.000 0.424 9 R N 0.722 121.120 120.500 -0.170 0.000 2.241 9 R HA -0.041 4.299 4.340 0.000 0.000 0.224 9 R C 0.390 176.639 176.300 -0.085 0.000 1.101 9 R CA 0.726 56.751 56.100 -0.126 0.000 0.995 9 R CB -0.033 30.238 30.300 -0.048 0.000 0.870 9 R HN 0.244 nan 8.270 nan 0.000 0.463 10 D N -0.010 120.381 120.400 -0.016 0.000 2.340 10 D HA 0.033 4.673 4.640 0.000 0.000 0.220 10 D C -0.035 176.382 176.300 0.194 0.000 1.039 10 D CA 0.498 54.556 54.000 0.097 0.000 0.866 10 D CB 0.226 41.127 40.800 0.168 0.000 0.913 10 D HN 0.144 nan 8.370 nan 0.000 0.523 11 F N -1.617 118.349 119.950 0.026 0.000 2.654 11 F HA 0.593 5.120 4.527 0.000 0.000 0.308 11 F C -1.455 174.357 175.800 0.021 0.000 1.108 11 F CA -1.353 56.661 58.000 0.024 0.000 0.957 11 F CB 0.989 40.007 39.000 0.031 0.000 1.309 11 F HN -0.378 nan 8.300 nan 0.000 0.446 12 V N 1.325 121.355 119.914 0.193 0.000 2.680 12 V HA 0.656 4.777 4.120 0.000 0.000 0.309 12 V C -0.602 175.606 176.094 0.189 0.000 1.052 12 V CA -0.621 61.735 62.300 0.093 0.000 0.908 12 V CB 2.172 34.020 31.823 0.041 0.000 1.001 12 V HN 0.949 nan 8.190 nan 0.000 0.431 13 T N 3.174 117.815 114.554 0.145 0.000 2.770 13 T HA 0.574 4.924 4.350 0.000 0.000 0.283 13 T C 0.456 175.201 174.700 0.074 0.000 0.988 13 T CA -0.253 61.930 62.100 0.138 0.000 0.957 13 T CB 1.426 70.388 68.868 0.156 0.000 0.930 13 T HN 0.961 nan 8.240 nan 0.000 0.443 14 G N 1.456 110.293 108.800 0.062 0.000 2.616 14 G HA2 0.315 4.275 3.960 0.000 0.000 0.268 14 G HA3 0.315 4.275 3.960 0.000 0.000 0.268 14 G C 1.059 175.978 174.900 0.032 0.000 1.213 14 G CA -0.438 44.686 45.100 0.040 0.000 0.926 14 G HN 0.623 nan 8.290 nan 0.000 0.523 15 T N 0.155 114.723 114.554 0.023 0.000 2.904 15 T HA -0.062 4.288 4.350 0.000 0.000 0.267 15 T C 1.902 176.613 174.700 0.017 0.000 1.059 15 T CA 1.096 63.207 62.100 0.018 0.000 1.137 15 T CB -0.039 68.837 68.868 0.014 0.000 0.879 15 T HN 0.363 nan 8.240 nan 0.000 0.467 16 Q N 0.095 119.906 119.800 0.018 0.000 2.247 16 Q HA 0.327 4.667 4.340 0.000 0.000 0.205 16 Q C 1.435 177.445 176.000 0.018 0.000 0.896 16 Q CA 0.318 56.131 55.803 0.016 0.000 0.950 16 Q CB 0.315 29.062 28.738 0.014 0.000 1.054 16 Q HN 0.598 nan 8.270 nan 0.000 0.482 17 G N 0.636 109.449 108.800 0.022 0.000 2.157 17 G HA2 -0.223 3.737 3.960 0.000 0.000 0.239 17 G HA3 -0.223 3.737 3.960 0.000 0.000 0.239 17 G C 0.226 175.143 174.900 0.028 0.000 0.982 17 G CA 0.355 45.469 45.100 0.023 0.000 0.650 17 G HN 0.317 nan 8.290 nan 0.000 0.527 18 T N 1.291 115.865 114.554 0.033 0.000 2.875 18 T HA 0.620 4.970 4.350 0.000 0.000 0.284 18 T C 0.048 174.780 174.700 0.054 0.000 0.995 18 T CA 0.375 62.497 62.100 0.037 0.000 1.060 18 T CB 1.758 70.646 68.868 0.032 0.000 0.967 18 T HN 0.179 nan 8.240 nan 0.000 0.476 19 T N 3.021 117.610 114.554 0.058 0.000 2.812 19 T HA 0.469 4.820 4.350 0.000 0.000 0.282 19 T C -0.261 174.487 174.700 0.079 0.000 0.990 19 T CA -0.663 61.489 62.100 0.086 0.000 0.960 19 T CB 1.218 70.124 68.868 0.063 0.000 0.948 19 T HN 0.375 nan 8.240 nan 0.000 0.438 20 R N 2.834 123.401 120.500 0.111 0.000 2.288 20 R HA 0.619 4.959 4.340 0.000 0.000 0.326 20 R C -1.237 175.144 176.300 0.135 0.000 0.959 20 R CA -0.424 55.731 56.100 0.091 0.000 0.834 20 R CB 0.627 30.969 30.300 0.070 0.000 1.157 20 R HN 0.418 nan 8.270 nan 0.000 0.470 21 V N 3.800 123.769 119.914 0.092 0.000 2.398 21 V HA 0.352 4.473 4.120 0.000 0.000 0.286 21 V C -0.101 176.036 176.094 0.072 0.000 1.026 21 V CA -0.579 61.787 62.300 0.110 0.000 0.868 21 V CB 1.892 33.733 31.823 0.030 0.000 0.982 21 V HN 0.763 nan 8.190 nan 0.000 0.443 22 T N 7.006 121.615 114.554 0.091 0.000 2.758 22 T HA 0.702 5.052 4.350 0.000 0.000 0.285 22 T C -0.411 174.319 174.700 0.050 0.000 0.981 22 T CA -0.249 61.882 62.100 0.050 0.000 0.965 22 T CB 0.641 69.537 68.868 0.046 0.000 0.927 22 T HN 0.364 nan 8.240 nan 0.000 0.448 23 L N 2.776 124.012 121.223 0.022 0.000 2.381 23 L HA 0.742 5.083 4.340 0.000 0.000 0.268 23 L C -0.744 176.141 176.870 0.025 0.000 0.997 23 L CA -1.322 53.535 54.840 0.028 0.000 0.818 23 L CB 2.199 44.267 42.059 0.015 0.000 1.310 23 L HN 0.303 nan 8.230 nan 0.000 0.416 24 V N 4.155 124.093 119.914 0.041 0.000 2.350 24 V HA 0.410 4.530 4.120 0.000 0.000 0.285 24 V C -0.231 175.907 176.094 0.073 0.000 1.014 24 V CA -0.305 62.032 62.300 0.061 0.000 0.831 24 V CB 1.684 33.524 31.823 0.029 0.000 1.000 24 V HN 0.482 nan 8.190 nan 0.000 0.433 25 L N 5.901 127.187 121.223 0.105 0.000 2.324 25 L HA 0.527 4.867 4.340 0.000 0.000 0.274 25 L C 0.463 177.437 176.870 0.173 0.000 1.012 25 L CA -0.524 54.388 54.840 0.121 0.000 0.859 25 L CB 1.257 43.378 42.059 0.103 0.000 1.224 25 L HN 0.675 nan 8.230 nan 0.000 0.429 26 E N 3.390 123.681 120.200 0.152 0.000 2.374 26 E HA 0.134 4.485 4.350 0.000 0.000 0.260 26 E C -0.369 176.329 176.600 0.162 0.000 1.101 26 E CA -0.909 55.595 56.400 0.172 0.000 0.907 26 E CB 2.062 31.819 29.700 0.096 0.000 1.014 26 E HN 0.307 nan 8.360 nan 0.000 0.427 27 L N 2.052 123.365 121.223 0.150 0.000 2.559 27 L HA 0.177 4.517 4.340 0.000 0.000 0.274 27 L C 1.265 178.195 176.870 0.099 0.000 1.205 27 L CA 2.147 57.058 54.840 0.118 0.000 0.907 27 L CB -0.383 41.710 42.059 0.058 0.000 1.153 27 L HN 0.908 nan 8.230 nan 0.000 0.490 28 G N 2.573 111.445 108.800 0.120 0.000 2.159 28 G HA2 -0.188 3.772 3.960 0.000 0.000 0.256 28 G HA3 -0.188 3.772 3.960 0.000 0.000 0.256 28 G C 0.447 175.377 174.900 0.050 0.000 0.977 28 G CA 0.006 45.137 45.100 0.053 0.000 0.652 28 G HN 1.237 nan 8.290 nan 0.000 0.531 29 G N -1.180 107.693 108.800 0.121 0.000 2.371 29 G HA2 0.603 4.564 3.960 0.000 0.000 0.326 29 G HA3 0.603 4.564 3.960 0.000 0.000 0.326 29 G C -0.151 174.843 174.900 0.157 0.000 1.127 29 G CA 0.217 45.383 45.100 0.110 0.000 0.885 29 G HN 1.302 nan 8.290 nan 0.000 0.477 30 c N 1.657 120.318 118.600 0.101 0.000 2.712 30 c HA 0.816 5.386 4.570 0.000 0.000 0.308 30 c C -0.700 173.442 174.090 0.086 0.000 1.201 30 c CA -0.346 56.063 56.329 0.134 0.000 1.554 30 c CB 0.936 43.461 42.510 0.023 0.000 2.117 30 c HN 0.605 nan 8.230 nan 0.000 0.480 31 V N 4.645 124.618 119.914 0.099 0.000 2.577 31 V HA 0.482 4.602 4.120 0.000 0.000 0.303 31 V C 0.081 176.182 176.094 0.012 0.000 1.042 31 V CA -0.182 62.149 62.300 0.051 0.000 0.872 31 V CB 2.085 33.946 31.823 0.063 0.000 0.998 31 V HN 0.952 nan 8.190 nan 0.000 0.423 32 T N 6.526 121.034 114.554 -0.077 0.000 2.743 32 T HA 0.606 4.956 4.350 0.000 0.000 0.292 32 T C -0.105 174.548 174.700 -0.078 0.000 0.972 32 T CA -0.049 61.975 62.100 -0.126 0.000 0.967 32 T CB 0.404 69.077 68.868 -0.324 0.000 0.926 32 T HN 0.647 nan 8.240 nan 0.000 0.459 33 I N 0.973 121.514 120.570 -0.049 0.000 2.460 33 I HA 0.866 5.036 4.170 0.000 0.000 0.298 33 I C -0.186 175.935 176.117 0.008 0.000 0.989 33 I CA -0.573 60.706 61.300 -0.035 0.000 1.173 33 I CB 2.190 40.143 38.000 -0.077 0.000 1.338 33 I HN 0.493 nan 8.210 nan 0.000 0.456 34 T N 3.949 118.533 114.554 0.050 0.000 2.952 34 T HA 0.781 5.131 4.350 0.000 0.000 0.305 34 T C -1.061 173.696 174.700 0.094 0.000 1.064 34 T CA -0.335 61.840 62.100 0.125 0.000 1.008 34 T CB 1.462 70.386 68.868 0.093 0.000 1.078 34 T HN 1.069 nan 8.240 nan 0.000 0.459 35 A N 3.041 125.931 122.820 0.117 0.000 2.356 35 A HA 0.753 5.073 4.320 0.000 0.000 0.323 35 A C -0.053 177.495 177.584 -0.061 0.000 1.119 35 A CA -0.809 51.217 52.037 -0.018 0.000 0.790 35 A CB 1.122 20.061 19.000 -0.102 0.000 1.273 35 A HN 1.012 nan 8.150 nan 0.000 0.452 36 E N 0.886 121.054 120.200 -0.053 0.000 2.568 36 E HA 0.248 4.598 4.350 0.000 0.000 0.262 36 E C 1.172 177.727 176.600 -0.075 0.000 0.961 36 E CA 1.237 57.609 56.400 -0.045 0.000 0.945 36 E CB 0.031 29.712 29.700 -0.032 0.000 0.924 36 E HN 1.821 nan 8.360 nan 0.000 0.467 37 G N 3.797 112.566 108.800 -0.051 0.000 2.258 37 G HA2 -0.326 3.634 3.960 0.000 0.000 0.274 37 G HA3 -0.326 3.634 3.960 0.000 0.000 0.274 37 G C -0.275 174.574 174.900 -0.086 0.000 1.021 37 G CA 0.946 46.012 45.100 -0.057 0.000 0.798 37 G HN 0.503 nan 8.290 nan 0.000 0.507 38 K N 0.067 120.411 120.400 -0.093 0.000 2.502 38 K HA 0.474 4.794 4.320 0.000 0.000 0.257 38 K C -2.571 174.041 176.600 0.020 0.000 0.938 38 K CA -2.025 54.190 56.287 -0.120 0.000 0.819 38 K CB 2.896 35.138 32.500 -0.429 0.000 1.333 38 K HN -0.014 nan 8.250 nan 0.000 0.434 39 P HA 0.005 nan 4.420 nan 0.000 0.268 39 P C -0.674 176.748 177.300 0.203 0.000 1.204 39 P CA -0.054 63.128 63.100 0.137 0.000 0.768 39 P CB 0.750 32.534 31.700 0.140 0.000 0.842 40 S N 3.410 119.181 115.700 0.119 0.000 2.549 40 S HA 0.232 4.702 4.470 0.000 0.000 0.286 40 S C 0.575 175.211 174.600 0.061 0.000 1.314 40 S CA -0.112 58.141 58.200 0.089 0.000 1.062 40 S CB -0.071 63.142 63.200 0.022 0.000 0.865 40 S HN 0.396 nan 8.310 nan 0.000 0.498 41 M N 2.943 122.542 119.600 -0.001 0.000 2.364 41 M HA 0.386 4.866 4.480 0.000 0.000 0.334 41 M C -0.758 175.541 176.300 -0.001 0.000 1.107 41 M CA -0.809 54.465 55.300 -0.043 0.000 0.988 41 M CB 1.545 34.002 32.600 -0.237 0.000 1.673 41 M HN 0.425 nan 8.290 nan 0.000 0.441 42 D N 2.336 122.792 120.400 0.093 0.000 2.232 42 D HA 0.543 5.183 4.640 0.000 0.000 0.242 42 D C -0.781 175.694 176.300 0.292 0.000 1.093 42 D CA -0.070 54.040 54.000 0.183 0.000 0.845 42 D CB 1.782 42.721 40.800 0.232 0.000 1.124 42 D HN 0.203 nan 8.370 nan 0.000 0.467 43 V N 3.481 123.546 119.914 0.251 0.000 2.540 43 V HA 0.722 4.842 4.120 0.000 0.000 0.302 43 V C -0.705 175.585 176.094 0.327 0.000 1.035 43 V CA -0.875 61.527 62.300 0.170 0.000 0.873 43 V CB 1.444 33.284 31.823 0.028 0.000 0.992 43 V HN 0.678 nan 8.190 nan 0.000 0.428 44 W N 4.488 125.797 121.300 0.014 0.000 3.146 44 W HA 0.730 5.391 4.660 0.000 0.000 0.319 44 W C -2.245 174.304 176.519 0.050 0.000 1.258 44 W CA -1.272 56.088 57.345 0.026 0.000 1.189 44 W CB 1.336 30.805 29.460 0.016 0.000 1.412 44 W HN 0.479 nan 8.180 nan 0.000 0.567 45 L N 3.396 124.736 121.223 0.195 0.000 2.283 45 L HA 0.275 4.615 4.340 0.000 0.000 0.287 45 L C 0.640 177.655 176.870 0.243 0.000 1.073 45 L CA 0.722 55.635 54.840 0.123 0.000 0.822 45 L CB 0.416 42.577 42.059 0.170 0.000 1.186 45 L HN 0.752 nan 8.230 nan 0.000 0.436 46 D N 3.562 124.021 120.400 0.098 0.000 2.162 46 D HA 0.285 4.925 4.640 0.000 0.000 0.205 46 D C 0.037 176.456 176.300 0.197 0.000 0.964 46 D CA 1.182 55.338 54.000 0.260 0.000 0.847 46 D CB 0.500 41.396 40.800 0.160 0.000 0.988 46 D HN 0.664 nan 8.370 nan 0.000 0.480 47 A N -0.745 122.177 122.820 0.170 0.000 2.612 47 A HA 0.626 4.947 4.320 0.000 0.000 0.293 47 A C -1.629 176.049 177.584 0.157 0.000 1.075 47 A CA -0.677 51.488 52.037 0.213 0.000 0.680 47 A CB 1.035 20.236 19.000 0.335 0.000 1.279 47 A HN 0.105 nan 8.150 nan 0.000 0.411 48 I N 1.776 122.421 120.570 0.126 0.000 2.478 48 I HA 0.642 4.812 4.170 0.000 0.000 0.287 48 I C -0.915 175.172 176.117 -0.051 0.000 1.042 48 I CA -0.529 60.620 61.300 -0.251 0.000 1.067 48 I CB 1.750 39.467 38.000 -0.471 0.000 1.233 48 I HN 0.842 nan 8.210 nan 0.000 0.431 49 Y N 3.426 123.570 120.300 -0.260 0.000 2.779 49 Y HA 0.556 5.106 4.550 0.000 0.000 0.340 49 Y C -1.686 174.137 175.900 -0.129 0.000 1.252 49 Y CA -1.073 56.897 58.100 -0.216 0.000 1.072 49 Y CB 1.250 39.454 38.460 -0.426 0.000 1.343 49 Y HN 0.517 nan 8.280 nan 0.000 0.450 50 Q N 1.390 121.278 119.800 0.147 0.000 2.347 50 Q HA 0.386 4.726 4.340 0.000 0.000 0.271 50 Q C -1.661 174.486 176.000 0.246 0.000 1.064 50 Q CA -0.913 54.965 55.803 0.124 0.000 0.800 50 Q CB 2.445 31.289 28.738 0.177 0.000 1.304 50 Q HN 0.786 nan 8.270 nan 0.000 0.438 51 E N 2.839 123.155 120.200 0.194 0.000 2.259 51 E HA 0.101 4.451 4.350 0.000 0.000 0.281 51 E C -0.891 175.743 176.600 0.056 0.000 1.037 51 E CA -0.062 56.434 56.400 0.161 0.000 0.854 51 E CB 0.425 30.209 29.700 0.140 0.000 1.051 51 E HN 0.508 nan 8.360 nan 0.000 0.409 52 N N 4.117 122.843 118.700 0.043 0.000 2.664 52 N HA -0.159 4.581 4.740 0.000 0.000 0.296 52 N C -2.497 172.914 175.510 -0.165 0.000 1.153 52 N CA 0.307 53.316 53.050 -0.068 0.000 0.765 52 N CB -0.827 37.671 38.487 0.019 0.000 0.962 52 N HN 0.382 nan 8.380 nan 0.000 0.564 53 P HA 0.195 nan 4.420 nan 0.000 0.274 53 P C -0.149 177.047 177.300 -0.173 0.000 1.231 53 P CA -0.346 62.577 63.100 -0.295 0.000 0.790 53 P CB 0.617 31.985 31.700 -0.554 0.000 0.951 54 A N 2.826 125.558 122.820 -0.147 0.000 2.520 54 A HA 0.075 4.395 4.320 0.000 0.000 0.235 54 A C 0.249 177.683 177.584 -0.250 0.000 1.065 54 A CA 0.222 52.167 52.037 -0.153 0.000 0.764 54 A CB -0.290 18.631 19.000 -0.132 0.000 1.002 54 A HN 0.439 nan 8.150 nan 0.000 0.502 55 K N 0.801 121.013 120.400 -0.314 0.000 2.205 55 K HA 0.358 4.678 4.320 0.000 0.000 0.279 55 K C 0.886 177.297 176.600 -0.316 0.000 1.027 55 K CA 0.292 56.296 56.287 -0.472 0.000 0.932 55 K CB 1.158 33.419 32.500 -0.398 0.000 1.032 55 K HN 0.926 nan 8.250 nan 0.000 0.466 56 T N 0.531 114.919 114.554 -0.277 0.000 3.274 56 T HA 0.199 4.549 4.350 0.000 0.000 0.186 56 T C 0.616 175.258 174.700 -0.097 0.000 0.799 56 T CA -0.376 61.601 62.100 -0.205 0.000 1.611 56 T CB -0.006 68.793 68.868 -0.116 0.000 2.155 56 T HN 0.379 nan 8.240 nan 0.000 0.427 57 R N 1.422 121.990 120.500 0.112 0.000 2.536 57 R HA 0.605 4.945 4.340 0.000 0.000 0.279 57 R C -0.696 175.689 176.300 0.142 0.000 1.001 57 R CA -0.477 55.722 56.100 0.165 0.000 1.027 57 R CB 1.117 31.385 30.300 -0.054 0.000 1.096 57 R HN 0.576 nan 8.270 nan 0.000 0.502 58 E N 1.648 121.911 120.200 0.105 0.000 2.176 58 E HA 0.236 4.586 4.350 0.000 0.000 0.267 58 E C -1.356 175.447 176.600 0.337 0.000 0.893 58 E CA -0.544 55.990 56.400 0.223 0.000 0.761 58 E CB 1.649 31.459 29.700 0.183 0.000 1.133 58 E HN 0.341 nan 8.360 nan 0.000 0.409 59 Y N 0.730 121.307 120.300 0.461 0.000 2.387 59 Y HA 0.227 4.777 4.550 0.000 0.000 0.336 59 Y C -0.007 176.028 175.900 0.224 0.000 1.067 59 Y CA -1.058 57.262 58.100 0.367 0.000 1.114 59 Y CB 1.419 39.961 38.460 0.136 0.000 1.208 59 Y HN 0.511 nan 8.280 nan 0.000 0.458 60 c N 6.172 124.838 118.600 0.110 0.000 2.281 60 c HA 0.362 4.932 4.570 0.000 0.000 0.336 60 c C 1.334 175.359 174.090 -0.109 0.000 1.217 60 c CA -0.485 55.643 56.329 -0.335 0.000 1.730 60 c CB -1.653 40.215 42.510 -1.070 0.000 2.338 60 c HN 1.025 nan 8.230 nan 0.000 0.521 61 L N 3.585 124.796 121.223 -0.020 0.000 2.270 61 L HA 0.155 4.495 4.340 0.000 0.000 0.210 61 L C 1.105 178.001 176.870 0.043 0.000 1.104 61 L CA 0.828 55.678 54.840 0.017 0.000 0.804 61 L CB -0.339 41.757 42.059 0.061 0.000 0.937 61 L HN 0.772 nan 8.230 nan 0.000 0.450 62 H N -0.285 118.719 119.070 -0.110 0.000 3.181 62 H HA 0.468 5.024 4.556 0.000 0.000 0.331 62 H C -0.687 174.551 175.328 -0.149 0.000 0.988 62 H CA -0.677 55.309 56.048 -0.104 0.000 1.449 62 H CB 1.320 31.046 29.762 -0.059 0.000 1.749 62 H HN 0.076 nan 8.280 nan 0.000 0.501 63 A N 4.478 127.270 122.820 -0.047 0.000 2.425 63 A HA 0.215 4.535 4.320 0.000 0.000 0.242 63 A C -0.189 177.200 177.584 -0.326 0.000 1.077 63 A CA -0.291 51.613 52.037 -0.221 0.000 0.781 63 A CB 0.453 19.361 19.000 -0.154 0.000 1.020 63 A HN 0.738 nan 8.150 nan 0.000 0.494 64 K N 2.886 123.128 120.400 -0.264 0.000 2.572 64 K HA 0.529 4.849 4.320 0.000 0.000 0.244 64 K C -1.310 175.212 176.600 -0.130 0.000 0.965 64 K CA -0.299 55.856 56.287 -0.219 0.000 0.943 64 K CB 0.410 32.799 32.500 -0.185 0.000 1.154 64 K HN 0.704 nan 8.250 nan 0.000 0.447 65 L N 2.251 123.411 121.223 -0.105 0.000 2.416 65 L HA 0.372 4.712 4.340 0.000 0.000 0.262 65 L C 1.167 178.007 176.870 -0.049 0.000 1.093 65 L CA -0.600 54.196 54.840 -0.072 0.000 0.801 65 L CB 1.603 43.615 42.059 -0.078 0.000 1.191 65 L HN 0.774 nan 8.230 nan 0.000 0.459 66 S N -0.625 115.057 115.700 -0.031 0.000 2.389 66 S HA 0.257 4.727 4.470 0.000 0.000 0.230 66 S C -0.226 174.365 174.600 -0.016 0.000 1.197 66 S CA -0.672 57.518 58.200 -0.018 0.000 1.092 66 S CB 0.551 63.747 63.200 -0.006 0.000 1.050 66 S HN 0.559 nan 8.310 nan 0.000 0.466 67 D N 1.537 121.933 120.400 -0.007 0.000 2.168 67 D HA 0.429 5.070 4.640 0.000 0.000 0.246 67 D C -0.488 175.815 176.300 0.004 0.000 1.050 67 D CA -0.077 53.920 54.000 -0.005 0.000 0.857 67 D CB 1.670 42.469 40.800 -0.003 0.000 1.169 67 D HN 0.465 nan 8.370 nan 0.000 0.453 68 T N 2.372 116.929 114.554 0.005 0.000 2.900 68 T HA 0.148 4.498 4.350 0.000 0.000 0.307 68 T C 0.370 175.081 174.700 0.018 0.000 1.065 68 T CA -0.132 61.983 62.100 0.025 0.000 1.105 68 T CB 0.766 69.648 68.868 0.023 0.000 0.979 68 T HN 0.050 nan 8.240 nan 0.000 0.544 69 K N 1.921 122.335 120.400 0.022 0.000 2.507 69 K HA 0.586 4.906 4.320 0.000 0.000 0.251 69 K C -1.334 175.260 176.600 -0.010 0.000 0.943 69 K CA -0.533 55.755 56.287 0.003 0.000 0.794 69 K CB 2.323 34.823 32.500 0.000 0.000 1.188 69 K HN 0.358 nan 8.250 nan 0.000 0.428 70 V N 0.683 120.587 119.914 -0.017 0.000 2.914 70 V HA 0.856 4.976 4.120 0.000 0.000 0.314 70 V C -0.711 175.364 176.094 -0.033 0.000 1.084 70 V CA -1.102 61.178 62.300 -0.033 0.000 0.963 70 V CB 1.993 33.799 31.823 -0.028 0.000 1.025 70 V HN 0.852 nan 8.190 nan 0.000 0.432 71 A N 2.026 124.820 122.820 -0.044 0.000 2.427 71 A HA 0.987 5.307 4.320 0.000 0.000 0.298 71 A C -0.569 176.990 177.584 -0.041 0.000 1.036 71 A CA -0.039 51.977 52.037 -0.036 0.000 0.701 71 A CB 1.718 20.697 19.000 -0.035 0.000 1.250 71 A HN 1.659 nan 8.150 nan 0.000 0.412 72 A N 2.083 124.884 122.820 -0.031 0.000 2.479 72 A HA 1.007 5.327 4.320 0.000 0.000 0.296 72 A C -0.716 176.855 177.584 -0.022 0.000 1.121 72 A CA -0.787 51.231 52.037 -0.033 0.000 0.743 72 A CB 1.441 20.420 19.000 -0.035 0.000 1.323 72 A HN 0.720 nan 8.150 nan 0.000 0.415 73 R N -0.348 120.138 120.500 -0.024 0.000 2.651 73 R HA 0.444 4.785 4.340 0.000 0.000 0.278 73 R C -1.175 175.116 176.300 -0.015 0.000 1.010 73 R CA -0.423 55.668 56.100 -0.014 0.000 0.896 73 R CB 1.092 31.383 30.300 -0.014 0.000 1.211 73 R HN 0.814 nan 8.270 nan 0.000 0.456 74 c N 2.189 120.787 118.600 -0.004 0.000 2.656 74 c HA 0.153 4.723 4.570 0.000 0.000 0.391 74 c C -0.974 173.112 174.090 -0.006 0.000 1.300 74 c CA -0.985 55.342 56.329 -0.005 0.000 2.302 74 c CB 0.343 42.862 42.510 0.016 0.000 2.655 74 c HN 0.525 nan 8.230 nan 0.000 0.656 75 P HA -0.051 nan 4.420 nan 0.000 0.247 75 P C 0.907 178.212 177.300 0.008 0.000 1.215 75 P CA 1.547 64.643 63.100 -0.006 0.000 0.752 75 P CB -0.122 31.573 31.700 -0.007 0.000 0.927 76 T N -8.489 106.073 114.554 0.012 0.000 3.074 76 T HA 0.216 4.567 4.350 0.000 0.000 0.258 76 T C 0.557 175.265 174.700 0.013 0.000 0.891 76 T CA -0.245 61.865 62.100 0.017 0.000 0.867 76 T CB -0.066 68.819 68.868 0.028 0.000 1.261 76 T HN -0.214 nan 8.240 nan 0.000 0.537 77 M N 2.852 122.458 119.600 0.010 0.000 2.235 77 M HA 0.539 5.020 4.480 0.000 0.000 0.351 77 M C 1.445 177.746 176.300 0.002 0.000 1.178 77 M CA -1.039 54.265 55.300 0.008 0.000 1.143 77 M CB 0.044 32.648 32.600 0.008 0.000 1.530 77 M HN 0.321 nan 8.290 nan 0.000 0.461 78 G N 3.926 112.727 108.800 0.001 0.000 2.378 78 G HA2 0.134 4.094 3.960 0.000 0.000 0.334 78 G HA3 0.134 4.094 3.960 0.000 0.000 0.334 78 G C -2.264 172.633 174.900 -0.007 0.000 1.339 78 G CA -0.510 44.589 45.100 -0.002 0.000 1.158 78 G HN 0.554 nan 8.290 nan 0.000 0.636 79 P HA 0.397 nan 4.420 nan 0.000 0.279 79 P C -0.396 176.894 177.300 -0.016 0.000 1.239 79 P CA -0.082 63.010 63.100 -0.015 0.000 0.789 79 P CB 1.255 32.947 31.700 -0.013 0.000 0.933 80 A N 3.229 126.034 122.820 -0.025 0.000 2.351 80 A HA 0.620 4.940 4.320 0.000 0.000 0.257 80 A C 0.511 178.077 177.584 -0.030 0.000 1.087 80 A CA 0.195 52.216 52.037 -0.027 0.000 0.798 80 A CB -0.232 18.746 19.000 -0.037 0.000 1.033 80 A HN 0.703 nan 8.150 nan 0.000 0.488 81 T N -1.004 113.535 114.554 -0.025 0.000 2.853 81 T HA 0.674 5.025 4.350 0.000 0.000 0.311 81 T C -0.895 173.791 174.700 -0.024 0.000 1.307 81 T CA -0.640 61.446 62.100 -0.024 0.000 1.019 81 T CB 0.818 69.687 68.868 0.002 0.000 1.264 81 T HN 0.577 nan 8.240 nan 0.000 0.497 82 L N 1.240 122.443 121.223 -0.032 0.000 2.409 82 L HA 0.704 5.044 4.340 0.000 0.000 0.262 82 L C 1.524 178.385 176.870 -0.014 0.000 0.992 82 L CA -1.267 53.557 54.840 -0.027 0.000 0.817 82 L CB 2.065 44.097 42.059 -0.046 0.000 1.350 82 L HN 0.982 nan 8.230 nan 0.000 0.411 83 A N 1.195 124.016 122.820 0.002 0.000 1.908 83 A HA -0.177 4.143 4.320 0.000 0.000 0.218 83 A C 1.713 179.304 177.584 0.011 0.000 1.181 83 A CA 1.760 53.811 52.037 0.022 0.000 0.627 83 A CB -0.334 18.678 19.000 0.019 0.000 0.818 83 A HN 0.883 nan 8.150 nan 0.000 0.445 84 E N 0.322 120.515 120.200 -0.011 0.000 2.219 84 E HA -0.189 4.161 4.350 0.000 0.000 0.198 84 E C 1.739 178.300 176.600 -0.065 0.000 0.998 84 E CA 1.276 57.663 56.400 -0.021 0.000 0.818 84 E CB -0.301 29.389 29.700 -0.016 0.000 0.741 84 E HN 0.746 nan 8.360 nan 0.000 0.477 85 E N -0.242 119.882 120.200 -0.126 0.000 2.267 85 E HA -0.159 4.191 4.350 0.000 0.000 0.197 85 E C 0.210 176.532 176.600 -0.464 0.000 0.998 85 E CA 0.803 57.024 56.400 -0.297 0.000 0.830 85 E CB -0.018 29.452 29.700 -0.384 0.000 0.751 85 E HN 0.412 nan 8.360 nan 0.000 0.491 86 H N 0.085 119.146 119.070 -0.015 0.000 2.386 86 H HA 0.373 4.929 4.556 0.000 0.000 0.232 86 H C -0.425 174.896 175.328 -0.012 0.000 1.416 86 H CA -0.032 56.008 56.048 -0.014 0.000 1.285 86 H CB 0.171 29.924 29.762 -0.015 0.000 1.625 86 H HN 0.100 nan 8.280 nan 0.000 0.521 87 Q N -0.191 119.640 119.800 0.051 0.000 2.534 87 Q HA 0.489 4.829 4.340 0.000 0.000 0.290 87 Q C 0.076 176.083 176.000 0.012 0.000 0.991 87 Q CA -1.199 54.623 55.803 0.032 0.000 0.783 87 Q CB 2.682 31.433 28.738 0.022 0.000 1.470 87 Q HN 0.455 nan 8.270 nan 0.000 0.406 88 G N -0.985 107.819 108.800 0.006 0.000 2.504 88 G HA2 0.463 4.424 3.960 0.000 0.000 0.288 88 G HA3 0.463 4.424 3.960 0.000 0.000 0.288 88 G C 0.594 175.497 174.900 0.005 0.000 1.182 88 G CA 0.114 45.210 45.100 -0.006 0.000 0.894 88 G HN 0.940 nan 8.290 nan 0.000 0.521 89 G N -0.600 108.207 108.800 0.011 0.000 2.221 89 G HA2 0.060 4.020 3.960 0.000 0.000 0.265 89 G HA3 0.060 4.020 3.960 0.000 0.000 0.265 89 G C 0.357 175.281 174.900 0.040 0.000 1.041 89 G CA 1.117 46.243 45.100 0.044 0.000 0.807 89 G HN 1.919 nan 8.290 nan 0.000 0.502 90 T N -3.398 111.174 114.554 0.028 0.000 2.912 90 T HA 0.698 5.048 4.350 0.000 0.000 0.299 90 T C -0.644 174.083 174.700 0.045 0.000 1.052 90 T CA -0.576 61.544 62.100 0.032 0.000 0.996 90 T CB 2.972 71.849 68.868 0.015 0.000 1.070 90 T HN 0.873 nan 8.240 nan 0.000 0.465 91 V N 2.118 122.086 119.914 0.089 0.000 2.448 91 V HA 0.607 4.727 4.120 0.000 0.000 0.295 91 V C -0.050 176.193 176.094 0.248 0.000 1.025 91 V CA -0.623 61.773 62.300 0.159 0.000 0.859 91 V CB 1.009 32.931 31.823 0.165 0.000 0.988 91 V HN 1.244 nan 8.190 nan 0.000 0.431 92 c N 4.132 122.791 118.600 0.099 0.000 2.913 92 c HA 0.838 5.408 4.570 0.000 0.000 0.322 92 c C -0.304 173.531 174.090 -0.424 0.000 1.292 92 c CA -0.992 55.242 56.329 -0.158 0.000 1.649 92 c CB 2.224 44.637 42.510 -0.163 0.000 2.139 92 c HN 0.791 nan 8.230 nan 0.000 0.475 93 K N 1.317 121.274 120.400 -0.739 0.000 2.553 93 K HA 0.442 4.763 4.320 0.000 0.000 0.250 93 K C -1.415 174.932 176.600 -0.422 0.000 0.953 93 K CA -0.241 55.648 56.287 -0.663 0.000 0.800 93 K CB 1.567 33.351 32.500 -1.193 0.000 1.243 93 K HN 0.825 nan 8.250 nan 0.000 0.435 94 R N 1.984 122.334 120.500 -0.251 0.000 2.589 94 R HA 0.497 4.837 4.340 0.000 0.000 0.293 94 R C -0.436 175.782 176.300 -0.137 0.000 0.963 94 R CA -0.778 55.217 56.100 -0.176 0.000 0.905 94 R CB 1.432 31.657 30.300 -0.127 0.000 1.144 94 R HN 0.616 nan 8.270 nan 0.000 0.459 95 D N -0.035 120.296 120.400 -0.116 0.000 2.838 95 D HA 0.179 4.819 4.640 0.000 0.000 0.334 95 D C -1.310 174.947 176.300 -0.072 0.000 1.315 95 D CA -0.429 53.518 54.000 -0.089 0.000 0.917 95 D CB 1.877 42.618 40.800 -0.098 0.000 1.435 95 D HN 0.232 nan 8.370 nan 0.000 0.517 96 Q N 0.450 120.213 119.800 -0.061 0.000 2.321 96 Q HA 0.495 4.836 4.340 0.000 0.000 0.270 96 Q C -0.761 175.208 176.000 -0.053 0.000 1.032 96 Q CA -0.674 55.098 55.803 -0.051 0.000 0.784 96 Q CB 2.128 30.843 28.738 -0.039 0.000 1.264 96 Q HN 0.485 nan 8.270 nan 0.000 0.448 97 S N 0.933 116.601 115.700 -0.053 0.000 2.648 97 S HA 0.504 4.974 4.470 0.000 0.000 0.305 97 S C -0.453 174.116 174.600 -0.051 0.000 1.094 97 S CA -0.845 57.324 58.200 -0.051 0.000 0.983 97 S CB 1.799 64.967 63.200 -0.054 0.000 1.101 97 S HN 0.353 nan 8.310 nan 0.000 0.514 98 D N 1.547 121.918 120.400 -0.049 0.000 2.277 98 D HA 0.395 5.035 4.640 0.000 0.000 0.249 98 D C -0.216 176.013 176.300 -0.117 0.000 1.134 98 D CA -0.124 53.835 54.000 -0.069 0.000 0.863 98 D CB 0.720 41.492 40.800 -0.048 0.000 1.143 98 D HN 0.310 nan 8.370 nan 0.000 0.458 99 R N 1.159 121.556 120.500 -0.172 0.000 2.740 99 R HA 0.810 5.150 4.340 0.000 0.000 0.282 99 R C 0.326 176.324 176.300 -0.503 0.000 0.969 99 R CA -0.966 54.991 56.100 -0.240 0.000 0.918 99 R CB 2.022 32.230 30.300 -0.152 0.000 1.175 99 R HN 0.568 nan 8.270 nan 0.000 0.464 100 G N -0.143 108.272 108.800 -0.641 0.000 2.753 100 G HA2 0.243 4.204 3.960 0.000 0.000 0.303 100 G HA3 0.243 4.204 3.960 0.000 0.000 0.303 100 G C -0.470 174.098 174.900 -0.553 0.000 1.242 100 G CA -0.487 43.786 45.100 -1.378 0.000 0.810 100 G HN 0.422 nan 8.290 nan 0.000 0.515 101 W N 0.718 121.799 121.300 -0.365 0.000 2.467 101 W HA 0.129 4.789 4.660 0.000 0.000 0.275 101 W C 2.382 178.910 176.519 0.016 0.000 1.239 101 W CA 0.963 58.314 57.345 0.011 0.000 1.266 101 W CB -1.185 28.397 29.460 0.204 0.000 1.112 101 W HN 0.647 nan 8.180 nan 0.000 0.576 102 G N 1.506 110.400 108.800 0.158 0.000 2.462 102 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 102 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 102 G C 0.789 175.706 174.900 0.028 0.000 1.121 102 G CA 1.319 46.479 45.100 0.100 0.000 0.758 102 G HN 0.428 nan 8.290 nan 0.000 0.559 103 N N -2.321 116.365 118.700 -0.023 0.000 2.416 103 N HA 0.204 4.945 4.740 0.000 0.000 0.267 103 N C 0.162 175.653 175.510 -0.031 0.000 1.294 103 N CA -0.590 52.388 53.050 -0.120 0.000 0.891 103 N CB -0.394 38.015 38.487 -0.130 0.000 1.238 103 N HN 0.528 nan 8.380 nan 0.000 0.508 104 H N -2.372 116.720 119.070 0.037 0.000 2.969 104 H HA -0.151 4.405 4.556 0.000 0.000 0.269 104 H C -0.908 174.450 175.328 0.051 0.000 1.230 104 H CA 0.068 56.144 56.048 0.046 0.000 1.123 104 H CB -1.816 27.960 29.762 0.023 0.000 1.289 104 H HN 0.423 nan 8.280 nan 0.000 0.364 105 c N 0.088 118.790 118.600 0.170 0.000 2.456 105 c HA 0.424 4.994 4.570 0.000 0.000 0.325 105 c C 2.215 176.433 174.090 0.215 0.000 1.217 105 c CA 0.126 56.524 56.329 0.116 0.000 1.687 105 c CB 1.181 43.694 42.510 0.004 0.000 2.270 105 c HN 0.679 nan 8.230 nan 0.000 0.499 106 G N 2.188 111.102 108.800 0.189 0.000 2.511 106 G HA2 -0.054 3.906 3.960 0.000 0.000 0.216 106 G HA3 -0.054 3.906 3.960 0.000 0.000 0.216 106 G C 0.546 175.655 174.900 0.348 0.000 1.218 106 G CA 0.794 46.055 45.100 0.268 0.000 0.788 106 G HN 0.665 nan 8.290 nan 0.000 0.560 107 L N -0.847 120.487 121.223 0.186 0.000 2.431 107 L HA 0.498 4.839 4.340 0.000 0.000 0.260 107 L C -0.611 176.287 176.870 0.045 0.000 1.098 107 L CA -0.981 53.955 54.840 0.160 0.000 0.800 107 L CB 1.051 43.173 42.059 0.106 0.000 1.210 107 L HN 0.011 nan 8.230 nan 0.000 0.465 108 F N 0.223 120.076 119.950 -0.162 0.000 2.415 108 F HA 0.685 5.213 4.527 0.000 0.000 0.348 108 F C 0.668 176.400 175.800 -0.114 0.000 1.119 108 F CA -0.093 57.785 58.000 -0.204 0.000 1.069 108 F CB 1.431 40.250 39.000 -0.302 0.000 1.124 108 F HN 0.490 nan 8.300 nan 0.000 0.472 109 G N 3.032 111.813 108.800 -0.031 0.000 2.345 109 G HA2 0.148 4.108 3.960 0.000 0.000 0.285 109 G HA3 0.148 4.108 3.960 0.000 0.000 0.285 109 G C -1.727 173.145 174.900 -0.046 0.000 1.297 109 G CA -1.210 43.883 45.100 -0.011 0.000 0.875 109 G HN 0.177 nan 8.290 nan 0.000 0.506 110 K N 0.207 120.590 120.400 -0.029 0.000 2.298 110 K HA 0.569 4.889 4.320 0.000 0.000 0.280 110 K C 0.346 176.925 176.600 -0.037 0.000 1.032 110 K CA 0.180 56.446 56.287 -0.035 0.000 0.958 110 K CB 1.183 33.668 32.500 -0.025 0.000 0.978 110 K HN 0.998 nan 8.250 nan 0.000 0.472 111 G N 0.433 109.206 108.800 -0.044 0.000 2.566 111 G HA2 0.213 4.173 3.960 0.000 0.000 0.311 111 G HA3 0.213 4.173 3.960 0.000 0.000 0.311 111 G C -0.520 174.355 174.900 -0.041 0.000 1.322 111 G CA -0.494 44.582 45.100 -0.039 0.000 0.969 111 G HN 0.445 nan 8.290 nan 0.000 0.490 112 S N 0.560 116.238 115.700 -0.035 0.000 2.563 112 S HA 0.374 4.844 4.470 0.000 0.000 0.284 112 S C 0.048 174.618 174.600 -0.049 0.000 1.331 112 S CA -0.032 58.144 58.200 -0.041 0.000 1.047 112 S CB 0.051 63.231 63.200 -0.034 0.000 0.859 112 S HN 0.790 nan 8.310 nan 0.000 0.514 113 I N 3.811 124.343 120.570 -0.063 0.000 2.785 113 I HA 0.630 4.800 4.170 0.000 0.000 0.293 113 I C -1.664 174.391 176.117 -0.103 0.000 1.446 113 I CA -0.598 60.657 61.300 -0.075 0.000 1.028 113 I CB 1.846 39.801 38.000 -0.075 0.000 1.349 113 I HN 0.553 nan 8.210 nan 0.000 0.438 114 V N 6.652 126.498 119.914 -0.112 0.000 2.932 114 V HA 0.953 5.073 4.120 0.000 0.000 0.307 114 V C -1.150 174.843 176.094 -0.168 0.000 1.147 114 V CA 0.084 62.288 62.300 -0.160 0.000 0.951 114 V CB 1.949 33.686 31.823 -0.143 0.000 1.031 114 V HN 0.964 nan 8.190 nan 0.000 0.426 115 A N 4.805 127.466 122.820 -0.266 0.000 2.386 115 A HA 0.920 5.240 4.320 0.000 0.000 0.311 115 A C -0.811 176.635 177.584 -0.231 0.000 1.068 115 A CA -0.410 51.503 52.037 -0.207 0.000 0.743 115 A CB 1.676 20.580 19.000 -0.159 0.000 1.258 115 A HN 1.079 nan 8.150 nan 0.000 0.429 116 c N 0.550 119.129 118.600 -0.035 0.000 2.994 116 c HA 0.906 5.477 4.570 0.000 0.000 0.304 116 c C -0.340 173.825 174.090 0.125 0.000 1.273 116 c CA -0.328 56.030 56.329 0.049 0.000 1.537 116 c CB 1.446 43.948 42.510 -0.013 0.000 2.001 116 c HN 1.344 nan 8.230 nan 0.000 0.471 117 V N -0.501 119.500 119.914 0.145 0.000 3.120 117 V HA 0.637 4.757 4.120 0.000 0.000 0.303 117 V C -1.311 174.812 176.094 0.050 0.000 1.238 117 V CA -0.860 61.487 62.300 0.079 0.000 1.008 117 V CB 1.725 33.578 31.823 0.050 0.000 1.064 117 V HN 0.852 nan 8.190 nan 0.000 0.434 118 K N 2.213 122.627 120.400 0.023 0.000 2.227 118 K HA 0.817 5.137 4.320 0.000 0.000 0.280 118 K C -0.253 176.351 176.600 0.006 0.000 1.041 118 K CA -0.018 56.281 56.287 0.020 0.000 0.905 118 K CB 1.844 34.354 32.500 0.017 0.000 1.068 118 K HN 1.138 nan 8.250 nan 0.000 0.470 119 A N 2.241 125.069 122.820 0.014 0.000 2.304 119 A HA 0.755 5.075 4.320 0.000 0.000 0.314 119 A C -0.872 176.719 177.584 0.011 0.000 1.187 119 A CA -0.494 51.532 52.037 -0.019 0.000 0.810 119 A CB 1.218 20.196 19.000 -0.038 0.000 1.183 119 A HN 0.761 nan 8.150 nan 0.000 0.487 120 A N 0.830 123.625 122.820 -0.041 0.000 2.443 120 A HA 0.771 5.091 4.320 0.000 0.000 0.278 120 A C -0.571 176.893 177.584 -0.200 0.000 1.252 120 A CA -0.486 51.554 52.037 0.005 0.000 0.816 120 A CB 0.751 19.790 19.000 0.065 0.000 1.369 120 A HN 1.319 nan 8.150 nan 0.000 0.446 121 c N 0.588 119.104 118.600 -0.139 0.000 2.376 121 c HA 0.594 5.164 4.570 0.000 0.000 0.335 121 c C -0.064 173.960 174.090 -0.109 0.000 1.229 121 c CA -0.634 55.539 56.329 -0.260 0.000 1.867 121 c CB 0.212 42.519 42.510 -0.339 0.000 2.319 121 c HN 0.777 nan 8.230 nan 0.000 0.515 122 E N 2.566 122.664 120.200 -0.170 0.000 2.414 122 E HA 0.238 4.589 4.350 0.000 0.000 0.263 122 E C 0.413 177.002 176.600 -0.019 0.000 1.000 122 E CA 0.237 56.559 56.400 -0.129 0.000 0.914 122 E CB 0.856 30.414 29.700 -0.236 0.000 0.948 122 E HN 0.840 nan 8.360 nan 0.000 0.444 123 A N 3.959 126.784 122.820 0.008 0.000 2.561 123 A HA -0.065 4.255 4.320 0.000 0.000 0.234 123 A C 0.661 178.281 177.584 0.061 0.000 1.055 123 A CA 0.087 52.152 52.037 0.046 0.000 0.756 123 A CB 0.102 19.126 19.000 0.039 0.000 0.986 123 A HN 0.644 nan 8.150 nan 0.000 0.505 124 K N -0.066 120.384 120.400 0.084 0.000 3.209 124 K HA -0.127 4.194 4.320 0.000 0.000 0.289 124 K C -0.178 176.487 176.600 0.108 0.000 1.191 124 K CA 1.502 57.846 56.287 0.096 0.000 0.851 124 K CB -1.198 31.350 32.500 0.080 0.000 1.242 124 K HN 0.751 nan 8.250 nan 0.000 0.480 125 K N 0.937 121.401 120.400 0.106 0.000 2.861 125 K HA 0.218 4.538 4.320 0.000 0.000 0.210 125 K C 0.112 176.785 176.600 0.122 0.000 1.112 125 K CA -0.064 56.288 56.287 0.109 0.000 1.076 125 K CB 0.678 33.233 32.500 0.091 0.000 0.853 125 K HN 0.181 nan 8.250 nan 0.000 0.463 126 K N 0.282 120.788 120.400 0.176 0.000 2.156 126 K HA 0.623 4.944 4.320 0.000 0.000 0.250 126 K C -0.676 176.090 176.600 0.276 0.000 0.955 126 K CA -0.692 55.743 56.287 0.247 0.000 0.855 126 K CB 2.010 34.693 32.500 0.305 0.000 1.101 126 K HN 0.017 nan 8.250 nan 0.000 0.434 127 A N 1.710 124.737 122.820 0.345 0.000 2.310 127 A HA 0.411 4.731 4.320 0.000 0.000 0.304 127 A C -0.771 177.092 177.584 0.466 0.000 1.231 127 A CA -0.572 51.704 52.037 0.398 0.000 0.799 127 A CB 0.849 20.087 19.000 0.397 0.000 1.162 127 A HN 0.559 nan 8.150 nan 0.000 0.486 128 T N 1.690 116.495 114.554 0.419 0.000 2.824 128 T HA 0.641 4.991 4.350 0.000 0.000 0.280 128 T C 0.517 175.439 174.700 0.370 0.000 0.995 128 T CA -0.038 62.277 62.100 0.359 0.000 1.009 128 T CB 1.686 70.719 68.868 0.274 0.000 0.955 128 T HN 0.906 nan 8.240 nan 0.000 0.452 129 G N 1.448 110.380 108.800 0.220 0.000 2.400 129 G HA2 0.605 4.565 3.960 0.000 0.000 0.333 129 G HA3 0.605 4.565 3.960 0.000 0.000 0.333 129 G C -1.361 173.401 174.900 -0.230 0.000 1.143 129 G CA -0.434 44.598 45.100 -0.113 0.000 0.914 129 G HN 0.697 nan 8.290 nan 0.000 0.480 130 H N -1.080 117.833 119.070 -0.262 0.000 2.690 130 H HA 0.576 5.132 4.556 0.000 0.000 0.368 130 H C -0.114 174.991 175.328 -0.371 0.000 1.150 130 H CA -0.601 55.268 56.048 -0.299 0.000 1.174 130 H CB 2.255 31.802 29.762 -0.359 0.000 1.684 130 H HN 0.488 nan 8.280 nan 0.000 0.538 131 V N 0.012 119.785 119.914 -0.235 0.000 2.715 131 V HA 0.474 4.594 4.120 0.000 0.000 0.310 131 V C -0.690 175.267 176.094 -0.227 0.000 1.054 131 V CA -1.079 61.093 62.300 -0.214 0.000 0.928 131 V CB 1.180 32.931 31.823 -0.121 0.000 1.007 131 V HN 0.546 nan 8.190 nan 0.000 0.437 132 Y N 0.702 120.964 120.300 -0.062 0.000 2.316 132 Y HA 0.510 5.060 4.550 0.000 0.000 0.324 132 Y C 0.519 176.389 175.900 -0.050 0.000 1.267 132 Y CA -0.349 57.715 58.100 -0.061 0.000 1.311 132 Y CB 0.964 39.402 38.460 -0.036 0.000 1.267 132 Y HN 0.757 nan 8.280 nan 0.000 0.516 133 D N 1.245 121.732 120.400 0.146 0.000 2.464 133 D HA 0.314 4.954 4.640 0.000 0.000 0.243 133 D C 0.689 177.024 176.300 0.059 0.000 1.104 133 D CA -0.085 53.953 54.000 0.065 0.000 0.883 133 D CB 1.237 42.053 40.800 0.027 0.000 1.050 133 D HN 0.709 nan 8.370 nan 0.000 0.524 134 A N 4.283 127.134 122.820 0.051 0.000 1.985 134 A HA -0.317 4.003 4.320 0.000 0.000 0.223 134 A C 1.690 179.289 177.584 0.026 0.000 1.189 134 A CA 1.854 53.908 52.037 0.029 0.000 0.658 134 A CB -0.439 18.573 19.000 0.019 0.000 0.820 134 A HN 0.608 nan 8.150 nan 0.000 0.464 135 N N -1.027 117.684 118.700 0.018 0.000 2.515 135 N HA 0.035 4.776 4.740 0.000 0.000 0.185 135 N C 1.097 176.613 175.510 0.010 0.000 1.109 135 N CA 0.832 53.889 53.050 0.010 0.000 0.903 135 N CB 0.062 38.550 38.487 0.001 0.000 0.969 135 N HN 0.554 nan 8.380 nan 0.000 0.450 136 K N 0.038 120.445 120.400 0.011 0.000 2.373 136 K HA 0.262 4.582 4.320 0.000 0.000 0.202 136 K C -0.330 176.250 176.600 -0.033 0.000 1.025 136 K CA -0.077 56.206 56.287 -0.006 0.000 1.115 136 K CB 0.739 33.239 32.500 0.001 0.000 0.858 136 K HN 0.139 nan 8.250 nan 0.000 0.525 137 I N 2.157 122.714 120.570 -0.021 0.000 2.352 137 I HA 0.056 4.226 4.170 0.000 0.000 0.290 137 I C -0.090 175.965 176.117 -0.103 0.000 1.036 137 I CA -0.587 60.645 61.300 -0.113 0.000 1.336 137 I CB 1.225 39.153 38.000 -0.120 0.000 1.407 137 I HN -0.257 nan 8.210 nan 0.000 0.497 138 V N 7.650 127.327 119.914 -0.396 0.000 2.465 138 V HA 0.185 4.305 4.120 0.000 0.000 0.279 138 V C -0.733 175.129 176.094 -0.386 0.000 1.045 138 V CA -0.428 61.655 62.300 -0.361 0.000 0.938 138 V CB 0.900 32.349 31.823 -0.624 0.000 0.986 138 V HN 0.366 nan 8.190 nan 0.000 0.467 139 Y N 1.894 122.109 120.300 -0.143 0.000 2.388 139 Y HA 0.422 4.972 4.550 0.000 0.000 0.328 139 Y C 0.724 176.650 175.900 0.043 0.000 0.963 139 Y CA -0.771 57.311 58.100 -0.029 0.000 1.240 139 Y CB 1.559 40.028 38.460 0.015 0.000 1.118 139 Y HN 0.517 nan 8.280 nan 0.000 0.484 140 T N 4.332 118.965 114.554 0.132 0.000 2.727 140 T HA 0.441 4.791 4.350 0.000 0.000 0.298 140 T C -0.070 174.652 174.700 0.036 0.000 0.942 140 T CA -0.419 61.734 62.100 0.089 0.000 0.997 140 T CB 0.217 69.149 68.868 0.106 0.000 0.917 140 T HN 0.243 nan 8.240 nan 0.000 0.487 141 V N 4.968 124.902 119.914 0.033 0.000 2.532 141 V HA 0.490 4.610 4.120 0.000 0.000 0.295 141 V C 0.197 176.110 176.094 -0.302 0.000 1.041 141 V CA -0.737 61.503 62.300 -0.101 0.000 0.926 141 V CB 1.704 33.573 31.823 0.076 0.000 0.992 141 V HN 0.709 nan 8.190 nan 0.000 0.457 142 K N 2.580 122.559 120.400 -0.702 0.000 2.371 142 K HA 0.787 5.107 4.320 0.000 0.000 0.251 142 K C -1.681 174.423 176.600 -0.827 0.000 0.934 142 K CA -0.714 55.045 56.287 -0.879 0.000 0.798 142 K CB 2.581 34.271 32.500 -1.350 0.000 1.204 142 K HN 0.417 nan 8.250 nan 0.000 0.427 143 V N 1.840 121.502 119.914 -0.419 0.000 2.531 143 V HA 0.408 4.529 4.120 0.000 0.000 0.301 143 V C -0.680 175.397 176.094 -0.029 0.000 1.034 143 V CA -0.715 61.479 62.300 -0.177 0.000 0.865 143 V CB 1.616 33.363 31.823 -0.127 0.000 0.995 143 V HN 0.822 nan 8.190 nan 0.000 0.424 144 E N 5.455 125.741 120.200 0.143 0.000 2.321 144 E HA 0.516 4.866 4.350 0.000 0.000 0.278 144 E C -2.915 173.783 176.600 0.164 0.000 0.902 144 E CA -2.018 54.497 56.400 0.191 0.000 0.758 144 E CB 3.395 33.308 29.700 0.355 0.000 1.213 144 E HN 0.394 nan 8.360 nan 0.000 0.426 145 P HA -0.018 nan 4.420 nan 0.000 0.271 145 P C -1.271 176.163 177.300 0.223 0.000 1.244 145 P CA 0.522 63.704 63.100 0.138 0.000 0.793 145 P CB 0.245 32.016 31.700 0.118 0.000 0.984 146 H N -1.269 117.832 119.070 0.052 0.000 4.237 146 H HA -0.148 4.408 4.556 0.000 0.000 0.290 146 H C -0.602 174.742 175.328 0.026 0.000 0.689 146 H CA 0.687 56.758 56.048 0.039 0.000 0.817 146 H CB -1.097 28.683 29.762 0.030 0.000 1.217 146 H HN 0.545 nan 8.280 nan 0.000 0.320 161 K N 2.127 122.505 120.400 -0.037 0.000 2.443 161 K HA 0.722 5.042 4.320 0.000 0.000 0.251 161 K C -0.967 175.569 176.600 -0.106 0.000 0.972 161 K CA -1.196 55.056 56.287 -0.058 0.000 0.833 161 K CB 2.615 35.085 32.500 -0.050 0.000 1.317 161 K HN 0.555 nan 8.250 nan 0.000 0.441 162 T N 0.590 115.087 114.554 -0.095 0.000 2.893 162 T HA 0.687 5.037 4.350 0.000 0.000 0.291 162 T C -1.416 173.211 174.700 -0.122 0.000 1.028 162 T CA -0.754 61.275 62.100 -0.118 0.000 0.995 162 T CB 1.735 70.550 68.868 -0.089 0.000 1.051 162 T HN 0.668 nan 8.240 nan 0.000 0.470 163 A N 1.793 124.528 122.820 -0.142 0.000 2.459 163 A HA 0.762 5.082 4.320 0.000 0.000 0.296 163 A C -0.567 176.810 177.584 -0.346 0.000 1.039 163 A CA -0.709 51.177 52.037 -0.252 0.000 0.698 163 A CB 1.486 20.385 19.000 -0.168 0.000 1.261 163 A HN 0.643 nan 8.150 nan 0.000 0.405 164 S N 0.893 116.284 115.700 -0.516 0.000 2.503 164 S HA 0.876 5.346 4.470 0.000 0.000 0.301 164 S C -1.009 173.171 174.600 -0.700 0.000 1.087 164 S CA -0.188 57.777 58.200 -0.391 0.000 1.042 164 S CB 0.665 63.758 63.200 -0.179 0.000 1.043 164 S HN 0.479 nan 8.310 nan 0.000 0.489 165 F N 0.737 120.681 119.950 -0.010 0.000 2.611 165 F HA 0.756 5.283 4.527 0.000 0.000 0.324 165 F C 0.770 176.563 175.800 -0.011 0.000 1.061 165 F CA -0.624 57.353 58.000 -0.038 0.000 0.954 165 F CB 2.190 41.138 39.000 -0.088 0.000 1.301 165 F HN 0.629 nan 8.300 nan 0.000 0.482 166 T N -2.769 111.865 114.554 0.134 0.000 2.754 166 T HA 0.476 4.826 4.350 0.000 0.000 0.296 166 T C 0.578 175.262 174.700 -0.026 0.000 1.205 166 T CA -0.707 61.426 62.100 0.056 0.000 1.009 166 T CB 0.908 69.795 68.868 0.032 0.000 1.368 166 T HN 0.483 nan 8.240 nan 0.000 0.509 167 I N 0.765 121.306 120.570 -0.048 0.000 2.264 167 I HA -0.163 4.008 4.170 0.000 0.000 0.248 167 I C 2.525 178.619 176.117 -0.038 0.000 1.111 167 I CA 1.500 62.757 61.300 -0.071 0.000 1.382 167 I CB -0.317 37.651 38.000 -0.053 0.000 1.060 167 I HN 0.659 nan 8.210 nan 0.000 0.418 168 S N -1.002 114.689 115.700 -0.016 0.000 2.425 168 S HA -0.010 4.460 4.470 0.000 0.000 0.225 168 S C 1.188 175.790 174.600 0.003 0.000 1.024 168 S CA 0.251 58.446 58.200 -0.009 0.000 0.951 168 S CB 0.058 63.253 63.200 -0.009 0.000 0.796 168 S HN 0.295 nan 8.310 nan 0.000 0.498 169 S N 1.262 116.973 115.700 0.018 0.000 2.434 169 S HA 0.316 4.786 4.470 0.000 0.000 0.318 169 S C 0.374 175.059 174.600 0.141 0.000 1.062 169 S CA -0.618 57.604 58.200 0.037 0.000 1.116 169 S CB 0.693 63.886 63.200 -0.013 0.000 0.977 169 S HN 0.447 nan 8.310 nan 0.000 0.480 170 E N 3.101 123.380 120.200 0.133 0.000 2.465 170 E HA 0.220 4.571 4.350 0.000 0.000 0.209 170 E C 0.036 176.766 176.600 0.217 0.000 0.951 170 E CA -0.036 56.467 56.400 0.171 0.000 0.997 170 E CB 0.301 30.011 29.700 0.017 0.000 1.025 170 E HN 0.274 nan 8.360 nan 0.000 0.500 171 K N 0.936 121.439 120.400 0.172 0.000 2.270 171 K HA 0.402 4.722 4.320 0.000 0.000 0.255 171 K C -1.205 175.479 176.600 0.141 0.000 0.936 171 K CA -0.244 56.130 56.287 0.146 0.000 0.809 171 K CB 1.882 34.419 32.500 0.062 0.000 1.131 171 K HN -0.019 nan 8.250 nan 0.000 0.427 172 T N 2.381 117.027 114.554 0.153 0.000 2.821 172 T HA 0.520 4.870 4.350 0.000 0.000 0.306 172 T C -0.869 173.866 174.700 0.058 0.000 1.313 172 T CA -0.711 61.431 62.100 0.070 0.000 1.012 172 T CB 1.212 70.090 68.868 0.016 0.000 1.298 172 T HN 0.300 nan 8.240 nan 0.000 0.502 173 I N 2.176 122.759 120.570 0.022 0.000 2.436 173 I HA 0.500 4.670 4.170 0.000 0.000 0.289 173 I C -0.708 175.413 176.117 0.008 0.000 1.010 173 I CA -0.689 60.623 61.300 0.019 0.000 1.098 173 I CB 1.487 39.494 38.000 0.012 0.000 1.266 173 I HN 0.476 nan 8.210 nan 0.000 0.434 174 L N 4.609 125.839 121.223 0.012 0.000 2.342 174 L HA 0.538 4.878 4.340 0.000 0.000 0.271 174 L C -0.031 176.845 176.870 0.010 0.000 1.008 174 L CA -0.531 54.309 54.840 0.001 0.000 0.818 174 L CB 2.499 44.554 42.059 -0.006 0.000 1.296 174 L HN 0.506 nan 8.230 nan 0.000 0.427 175 T N 3.184 117.744 114.554 0.009 0.000 2.853 175 T HA 0.392 4.742 4.350 0.000 0.000 0.317 175 T C 0.468 175.186 174.700 0.030 0.000 1.059 175 T CA -0.279 61.835 62.100 0.023 0.000 0.954 175 T CB 0.361 69.240 68.868 0.018 0.000 0.994 175 T HN 0.429 nan 8.240 nan 0.000 0.479 176 M N 2.976 122.607 119.600 0.052 0.000 3.179 176 M HA 0.267 4.747 4.480 0.000 0.000 0.267 176 M C 1.609 177.990 176.300 0.134 0.000 1.212 176 M CA -0.424 54.914 55.300 0.064 0.000 1.105 176 M CB -0.477 32.126 32.600 0.006 0.000 1.211 176 M HN 0.908 nan 8.290 nan 0.000 0.541 177 G N 1.444 110.300 108.800 0.092 0.000 2.692 177 G HA2 -0.353 3.607 3.960 0.000 0.000 0.339 177 G HA3 -0.353 3.607 3.960 0.000 0.000 0.339 177 G C 0.865 175.824 174.900 0.099 0.000 1.226 177 G CA 0.768 45.920 45.100 0.086 0.000 0.979 177 G HN 0.552 nan 8.290 nan 0.000 0.549 178 E N -0.328 119.933 120.200 0.102 0.000 2.253 178 E HA -0.206 4.145 4.350 0.000 0.000 0.202 178 E C 2.186 178.744 176.600 -0.070 0.000 1.014 178 E CA 2.014 58.419 56.400 0.008 0.000 0.823 178 E CB -0.173 29.507 29.700 -0.033 0.000 0.736 178 E HN 0.675 nan 8.360 nan 0.000 0.478 179 Y N -0.415 119.883 120.300 -0.003 0.000 2.523 179 Y HA 0.131 4.682 4.550 0.000 0.000 0.279 179 Y C 1.640 177.536 175.900 -0.006 0.000 1.139 179 Y CA 0.604 58.699 58.100 -0.008 0.000 1.296 179 Y CB 0.262 38.715 38.460 -0.011 0.000 1.045 179 Y HN 0.098 nan 8.280 nan 0.000 0.538 180 G N 0.191 109.065 108.800 0.123 0.000 2.553 180 G HA2 -0.247 3.714 3.960 0.000 0.000 0.242 180 G HA3 -0.247 3.714 3.960 0.000 0.000 0.242 180 G C -1.053 173.890 174.900 0.072 0.000 1.277 180 G CA -0.396 44.747 45.100 0.071 0.000 0.910 180 G HN 0.114 nan 8.290 nan 0.000 0.576 181 D N 1.265 121.694 120.400 0.049 0.000 2.316 181 D HA 0.446 5.086 4.640 0.000 0.000 0.245 181 D C 0.701 177.027 176.300 0.043 0.000 1.171 181 D CA 0.616 54.640 54.000 0.039 0.000 0.856 181 D CB 1.356 42.171 40.800 0.026 0.000 1.090 181 D HN 1.114 nan 8.370 nan 0.000 0.476 182 V N 0.363 120.300 119.914 0.039 0.000 2.513 182 V HA 0.638 4.759 4.120 0.000 0.000 0.299 182 V C 0.132 176.241 176.094 0.026 0.000 1.035 182 V CA -0.912 61.409 62.300 0.034 0.000 0.889 182 V CB 1.699 33.538 31.823 0.026 0.000 0.988 182 V HN 0.445 nan 8.190 nan 0.000 0.440 183 S N 5.744 121.459 115.700 0.025 0.000 2.525 183 S HA 0.710 5.180 4.470 0.000 0.000 0.278 183 S C -0.561 174.056 174.600 0.029 0.000 1.234 183 S CA -0.668 57.549 58.200 0.029 0.000 1.058 183 S CB 1.013 64.227 63.200 0.024 0.000 0.983 183 S HN 0.879 nan 8.310 nan 0.000 0.495 184 L N 3.680 124.937 121.223 0.057 0.000 2.325 184 L HA 0.527 4.867 4.340 0.000 0.000 0.281 184 L C -0.844 176.053 176.870 0.045 0.000 1.004 184 L CA -0.622 54.252 54.840 0.057 0.000 0.823 184 L CB 1.529 43.686 42.059 0.163 0.000 1.236 184 L HN 0.689 nan 8.230 nan 0.000 0.415 185 L N 4.537 125.722 121.223 -0.064 0.000 2.353 185 L HA 0.462 4.802 4.340 0.000 0.000 0.270 185 L C -1.244 175.470 176.870 -0.261 0.000 1.003 185 L CA -0.290 54.490 54.840 -0.099 0.000 0.862 185 L CB 1.084 43.109 42.059 -0.057 0.000 1.221 185 L HN 0.673 nan 8.230 nan 0.000 0.430 186 c N 4.066 122.362 118.600 -0.507 0.000 2.298 186 c HA 0.427 4.997 4.570 0.000 0.000 0.323 186 c C 0.434 174.246 174.090 -0.463 0.000 1.284 186 c CA -0.824 55.108 56.329 -0.661 0.000 1.577 186 c CB 1.176 42.870 42.510 -1.360 0.000 2.249 186 c HN 0.740 nan 8.230 nan 0.000 0.497 187 R N 2.698 123.002 120.500 -0.327 0.000 2.216 187 R HA 0.503 4.844 4.340 0.000 0.000 0.332 187 R C -0.501 175.571 176.300 -0.380 0.000 1.056 187 R CA -0.145 55.790 56.100 -0.276 0.000 0.901 187 R CB 0.574 30.760 30.300 -0.190 0.000 1.039 187 R HN 0.658 nan 8.270 nan 0.000 0.456 188 V N 3.281 122.921 119.914 -0.455 0.000 2.834 188 V HA 0.531 4.651 4.120 0.000 0.000 0.301 188 V C -0.133 175.593 176.094 -0.614 0.000 1.066 188 V CA 0.180 62.029 62.300 -0.753 0.000 1.052 188 V CB 1.501 32.739 31.823 -0.975 0.000 1.021 188 V HN 0.951 nan 8.190 nan 0.000 0.480 189 A N 3.451 125.881 122.820 -0.650 0.000 2.497 189 A HA 0.574 4.894 4.320 0.000 0.000 0.280 189 A C -0.382 177.154 177.584 -0.079 0.000 1.065 189 A CA -0.347 51.470 52.037 -0.367 0.000 0.781 189 A CB 1.518 20.191 19.000 -0.546 0.000 1.289 189 A HN 0.735 nan 8.150 nan 0.000 0.415 190 S N 1.164 116.892 115.700 0.046 0.000 2.564 190 S HA 0.453 4.923 4.470 0.000 0.000 0.278 190 S C 1.330 175.979 174.600 0.080 0.000 1.333 190 S CA 0.500 58.768 58.200 0.114 0.000 1.048 190 S CB 0.801 64.035 63.200 0.056 0.000 0.900 190 S HN 1.495 nan 8.310 nan 0.000 0.505 191 G N 2.683 111.530 108.800 0.079 0.000 3.189 191 G HA2 0.369 4.329 3.960 0.000 0.000 0.225 191 G HA3 0.369 4.329 3.960 0.000 0.000 0.225 191 G C -0.397 174.540 174.900 0.061 0.000 1.159 191 G CA -0.076 45.077 45.100 0.088 0.000 0.763 191 G HN 0.602 nan 8.290 nan 0.000 0.549 192 V N 0.202 120.134 119.914 0.030 0.000 2.709 192 V HA 0.261 4.381 4.120 0.000 0.000 0.308 192 V C -1.053 175.051 176.094 0.016 0.000 1.062 192 V CA -1.248 61.067 62.300 0.026 0.000 0.901 192 V CB 2.241 34.066 31.823 0.004 0.000 1.003 192 V HN 0.047 nan 8.190 nan 0.000 0.425 193 D N 3.583 123.999 120.400 0.026 0.000 2.441 193 D HA 0.155 4.795 4.640 0.000 0.000 0.243 193 D C 1.232 177.539 176.300 0.012 0.000 1.257 193 D CA 0.242 54.253 54.000 0.018 0.000 1.027 193 D CB 0.524 41.337 40.800 0.021 0.000 1.084 193 D HN 0.514 nan 8.370 nan 0.000 0.514 194 L N 2.472 123.705 121.223 0.016 0.000 2.043 194 L HA -0.247 4.093 4.340 0.000 0.000 0.212 194 L C 2.479 179.381 176.870 0.054 0.000 1.075 194 L CA 1.407 56.277 54.840 0.050 0.000 0.752 194 L CB -0.480 41.596 42.059 0.030 0.000 0.891 194 L HN 0.359 nan 8.230 nan 0.000 0.432 195 A N -0.721 122.116 122.820 0.027 0.000 1.940 195 A HA -0.187 4.133 4.320 0.000 0.000 0.219 195 A C 2.054 179.636 177.584 -0.004 0.000 1.176 195 A CA 1.352 53.401 52.037 0.021 0.000 0.631 195 A CB -0.257 18.756 19.000 0.023 0.000 0.814 195 A HN 0.461 nan 8.150 nan 0.000 0.446 196 Q N 0.020 119.788 119.800 -0.053 0.000 2.246 196 Q HA 0.110 4.450 4.340 0.000 0.000 0.202 196 Q C -0.420 175.414 176.000 -0.277 0.000 0.883 196 Q CA 0.294 55.976 55.803 -0.202 0.000 0.952 196 Q CB 0.170 28.735 28.738 -0.289 0.000 1.078 196 Q HN 0.506 nan 8.270 nan 0.000 0.493 197 T N 0.365 114.871 114.554 -0.080 0.000 2.895 197 T HA 0.605 4.955 4.350 0.000 0.000 0.283 197 T C -0.383 174.321 174.700 0.006 0.000 1.014 197 T CA -0.433 61.663 62.100 -0.007 0.000 1.037 197 T CB 2.177 71.114 68.868 0.115 0.000 1.006 197 T HN -0.200 nan 8.240 nan 0.000 0.468 198 V N 3.216 123.131 119.914 0.001 0.000 2.851 198 V HA 0.396 4.516 4.120 0.000 0.000 0.307 198 V C -1.052 175.014 176.094 -0.046 0.000 1.129 198 V CA -0.955 61.277 62.300 -0.113 0.000 0.932 198 V CB 2.158 33.821 31.823 -0.268 0.000 1.024 198 V HN 0.730 nan 8.190 nan 0.000 0.426 199 I N 4.968 125.487 120.570 -0.085 0.000 2.297 199 I HA 0.332 4.502 4.170 0.000 0.000 0.291 199 I C -0.237 175.961 176.117 0.135 0.000 1.033 199 I CA -0.418 60.908 61.300 0.043 0.000 1.253 199 I CB 1.192 39.196 38.000 0.007 0.000 1.396 199 I HN 0.409 nan 8.210 nan 0.000 0.476 200 L N 7.618 129.000 121.223 0.265 0.000 2.290 200 L HA 0.387 4.728 4.340 0.000 0.000 0.284 200 L C 0.004 177.150 176.870 0.460 0.000 1.078 200 L CA 0.385 55.478 54.840 0.422 0.000 0.815 200 L CB 0.603 43.005 42.059 0.571 0.000 1.162 200 L HN 0.612 nan 8.230 nan 0.000 0.435 201 E N 4.012 124.467 120.200 0.425 0.000 2.293 201 E HA 0.537 4.887 4.350 0.000 0.000 0.270 201 E C -1.464 175.348 176.600 0.354 0.000 0.879 201 E CA -0.697 55.898 56.400 0.326 0.000 0.756 201 E CB 1.589 31.427 29.700 0.230 0.000 1.208 201 E HN 0.598 nan 8.360 nan 0.000 0.428 202 L N 1.635 123.039 121.223 0.302 0.000 2.331 202 L HA 0.450 4.791 4.340 0.000 0.000 0.268 202 L C -0.160 176.822 176.870 0.187 0.000 1.015 202 L CA -1.127 53.878 54.840 0.275 0.000 0.807 202 L CB 1.173 43.416 42.059 0.307 0.000 1.293 202 L HN 0.478 nan 8.230 nan 0.000 0.451 203 D N 1.107 121.608 120.400 0.167 0.000 2.350 203 D HA 0.121 4.761 4.640 0.000 0.000 0.249 203 D C 0.889 177.243 176.300 0.091 0.000 1.119 203 D CA 0.277 54.354 54.000 0.127 0.000 0.886 203 D CB 1.504 42.379 40.800 0.124 0.000 1.195 203 D HN 0.604 nan 8.370 nan 0.000 0.437 204 K N 2.166 122.606 120.400 0.068 0.000 1.975 204 K HA -0.196 4.124 4.320 0.000 0.000 0.233 204 K C 1.174 177.799 176.600 0.041 0.000 0.991 204 K CA 2.500 58.811 56.287 0.041 0.000 1.022 204 K CB -1.726 30.794 32.500 0.035 0.000 0.723 204 K HN 0.833 nan 8.250 nan 0.000 0.473 210 P HA 0.876 nan 4.420 nan 0.000 0.279 210 P C 0.761 177.838 177.300 -0.372 0.000 1.252 210 P CA 0.436 63.383 63.100 -0.255 0.000 0.811 210 P CB 1.486 32.993 31.700 -0.321 0.000 1.035 211 T N -3.568 110.630 114.554 -0.593 0.000 3.130 211 T HA 0.587 4.937 4.350 0.000 0.000 0.288 211 T C 0.128 174.468 174.700 -0.600 0.000 0.936 211 T CA -0.042 61.789 62.100 -0.449 0.000 0.897 211 T CB -0.036 68.738 68.868 -0.156 0.000 1.178 211 T HN 0.563 nan 8.240 nan 0.000 0.543 212 A N 0.732 122.979 122.820 -0.954 0.000 2.427 212 A HA 0.681 5.002 4.320 0.000 0.000 0.298 212 A C -1.563 175.608 177.584 -0.687 0.000 1.036 212 A CA -0.902 50.805 52.037 -0.549 0.000 0.701 212 A CB 1.564 20.359 19.000 -0.342 0.000 1.250 212 A HN 0.401 nan 8.150 nan 0.000 0.412 213 W N 0.569 121.881 121.300 0.019 0.000 2.950 213 W HA 0.441 5.102 4.660 0.000 0.000 0.340 213 W C -0.238 176.300 176.519 0.031 0.000 1.139 213 W CA -0.543 56.808 57.345 0.010 0.000 1.188 213 W CB 2.119 31.593 29.460 0.025 0.000 1.426 213 W HN 0.797 nan 8.180 nan 0.000 0.531 214 Q N 2.505 122.454 119.800 0.249 0.000 2.421 214 Q HA 0.357 4.697 4.340 0.000 0.000 0.242 214 Q C -0.334 175.765 176.000 0.166 0.000 1.024 214 Q CA -0.140 55.773 55.803 0.185 0.000 0.891 214 Q CB 0.915 29.746 28.738 0.155 0.000 1.222 214 Q HN 0.393 nan 8.270 nan 0.000 0.483 215 V N 0.085 120.102 119.914 0.171 0.000 3.096 215 V HA 0.478 4.598 4.120 0.000 0.000 0.319 215 V C -0.371 175.840 176.094 0.195 0.000 1.103 215 V CA -1.006 61.381 62.300 0.146 0.000 1.016 215 V CB 1.708 33.679 31.823 0.246 0.000 1.090 215 V HN 0.701 nan 8.190 nan 0.000 0.449 216 H N 1.397 120.565 119.070 0.162 0.000 2.646 216 H HA 0.346 4.902 4.556 0.000 0.000 0.325 216 H C 1.166 176.678 175.328 0.307 0.000 1.075 216 H CA 0.390 56.558 56.048 0.201 0.000 1.421 216 H CB 1.581 31.438 29.762 0.158 0.000 1.461 216 H HN 0.899 nan 8.280 nan 0.000 0.525 217 R N 3.197 123.831 120.500 0.223 0.000 2.136 217 R HA -0.195 4.145 4.340 0.000 0.000 0.242 217 R C 1.121 177.695 176.300 0.457 0.000 1.131 217 R CA 2.453 58.733 56.100 0.301 0.000 0.937 217 R CB -0.469 29.914 30.300 0.138 0.000 0.863 217 R HN 0.693 nan 8.270 nan 0.000 0.435 218 D N -1.308 119.436 120.400 0.574 0.000 2.178 218 D HA -0.179 4.461 4.640 0.000 0.000 0.201 218 D C 1.624 178.094 176.300 0.284 0.000 0.980 218 D CA 1.278 55.474 54.000 0.326 0.000 0.842 218 D CB -0.449 40.462 40.800 0.187 0.000 0.948 218 D HN 0.431 nan 8.370 nan 0.000 0.472 219 W N 0.528 121.942 121.300 0.191 0.000 2.407 219 W HA -0.114 4.546 4.660 0.000 0.000 0.305 219 W C 2.085 178.686 176.519 0.135 0.000 1.196 219 W CA 0.608 58.021 57.345 0.114 0.000 1.311 219 W CB -0.629 28.907 29.460 0.126 0.000 1.135 219 W HN -0.112 nan 8.180 nan 0.000 0.514 220 F N 1.805 121.934 119.950 0.299 0.000 2.095 220 F HA -0.231 4.296 4.527 0.000 0.000 0.298 220 F C 1.982 177.802 175.800 0.033 0.000 1.104 220 F CA 2.664 60.746 58.000 0.137 0.000 1.232 220 F CB -1.018 38.162 39.000 0.300 0.000 0.987 220 F HN -0.098 nan 8.300 nan 0.000 0.475 221 N N -0.337 118.448 118.700 0.143 0.000 2.223 221 N HA -0.181 4.559 4.740 0.000 0.000 0.185 221 N C 0.616 176.026 175.510 -0.166 0.000 1.016 221 N CA 1.150 54.191 53.050 -0.014 0.000 0.863 221 N CB -0.140 38.389 38.487 0.070 0.000 0.983 221 N HN 0.266 nan 8.380 nan 0.000 0.429 222 D N 0.614 120.887 120.400 -0.211 0.000 2.328 222 D HA 0.085 4.725 4.640 0.000 0.000 0.221 222 D C -0.001 176.057 176.300 -0.404 0.000 1.072 222 D CA 0.089 53.937 54.000 -0.253 0.000 0.850 222 D CB 0.061 40.752 40.800 -0.182 0.000 0.922 222 D HN 0.245 nan 8.370 nan 0.000 0.516 223 L N 1.201 122.042 121.223 -0.636 0.000 2.513 223 L HA 0.054 4.394 4.340 0.000 0.000 0.272 223 L C 0.991 177.532 176.870 -0.548 0.000 1.187 223 L CA -0.294 54.054 54.840 -0.820 0.000 0.895 223 L CB 0.512 41.738 42.059 -1.389 0.000 1.147 223 L HN -0.052 nan 8.230 nan 0.000 0.483 224 A N 7.000 129.596 122.820 -0.375 0.000 3.077 224 A HA 0.515 4.835 4.320 0.000 0.000 0.255 224 A C -0.037 177.468 177.584 -0.131 0.000 1.728 224 A CA -0.123 51.800 52.037 -0.188 0.000 1.383 224 A CB -0.617 18.299 19.000 -0.140 0.000 1.097 224 A HN 0.622 nan 8.150 nan 0.000 0.634 225 L N -0.478 120.687 121.223 -0.097 0.000 2.283 225 L HA 0.509 4.849 4.340 0.000 0.000 0.259 225 L C -2.626 174.439 176.870 0.325 0.000 1.027 225 L CA -2.746 52.116 54.840 0.037 0.000 0.828 225 L CB 2.251 44.272 42.059 -0.064 0.000 1.380 225 L HN 0.045 nan 8.230 nan 0.000 0.425 226 P HA 0.073 nan 4.420 nan 0.000 0.272 226 P C -1.471 176.197 177.300 0.613 0.000 1.223 226 P CA -0.067 63.206 63.100 0.289 0.000 0.784 226 P CB 0.414 32.119 31.700 0.009 0.000 0.923 227 W N 1.334 122.908 121.300 0.457 0.000 3.042 227 W HA 0.685 5.345 4.660 0.000 0.000 0.342 227 W C -1.516 175.063 176.519 0.099 0.000 1.240 227 W CA -0.958 56.586 57.345 0.331 0.000 1.166 227 W CB 1.103 30.495 29.460 -0.114 0.000 1.469 227 W HN 0.463 nan 8.180 nan 0.000 0.579 228 K N 0.099 120.483 120.400 -0.026 0.000 2.711 228 K HA 0.415 4.735 4.320 0.000 0.000 0.294 228 K C -1.939 174.631 176.600 -0.049 0.000 1.037 228 K CA -0.859 55.194 56.287 -0.391 0.000 0.858 228 K CB 2.023 33.992 32.500 -0.885 0.000 1.521 228 K HN 0.673 nan 8.250 nan 0.000 0.386 229 H N 0.089 119.069 119.070 -0.150 0.000 2.496 229 H HA 0.132 4.688 4.556 0.000 0.000 0.342 229 H C -0.575 174.657 175.328 -0.158 0.000 1.170 229 H CA -0.936 55.059 56.048 -0.088 0.000 1.274 229 H CB 1.770 31.513 29.762 -0.033 0.000 1.538 229 H HN 0.642 nan 8.280 nan 0.000 0.542 230 E N 0.812 121.012 120.200 -0.000 0.000 2.452 230 E HA 0.028 4.378 4.350 0.000 0.000 0.261 230 E C 0.671 177.242 176.600 -0.048 0.000 0.987 230 E CA 0.931 57.300 56.400 -0.051 0.000 0.926 230 E CB 0.209 29.876 29.700 -0.056 0.000 0.934 230 E HN 0.911 nan 8.360 nan 0.000 0.452 231 G N 2.776 111.536 108.800 -0.067 0.000 2.345 231 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 231 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 231 G C 0.320 175.166 174.900 -0.089 0.000 1.058 231 G CA 0.016 45.080 45.100 -0.059 0.000 0.632 231 G HN 0.967 nan 8.290 nan 0.000 0.508 232 A N 0.407 123.150 122.820 -0.129 0.000 2.445 232 A HA 0.597 4.917 4.320 0.000 0.000 0.242 232 A C 1.388 178.831 177.584 -0.235 0.000 1.075 232 A CA 1.158 53.084 52.037 -0.186 0.000 0.777 232 A CB 0.388 19.234 19.000 -0.255 0.000 1.013 232 A HN 0.349 nan 8.150 nan 0.000 0.493 233 Q N 0.917 120.600 119.800 -0.194 0.000 2.226 233 Q HA 0.041 4.381 4.340 0.000 0.000 0.199 233 Q C 0.054 175.928 176.000 -0.210 0.000 0.945 233 Q CA 0.842 56.548 55.803 -0.161 0.000 0.861 233 Q CB -0.220 28.468 28.738 -0.083 0.000 0.953 233 Q HN 0.802 nan 8.270 nan 0.000 0.490 234 N N -0.239 118.324 118.700 -0.230 0.000 2.478 234 N HA 0.258 4.998 4.740 0.000 0.000 0.275 234 N C -0.699 174.584 175.510 -0.379 0.000 1.221 234 N CA -0.294 52.650 53.050 -0.176 0.000 0.979 234 N CB 0.536 38.974 38.487 -0.082 0.000 1.202 234 N HN -0.011 nan 8.380 nan 0.000 0.564 235 W N -0.099 121.103 121.300 -0.163 0.000 2.578 235 W HA 0.426 5.086 4.660 0.001 0.000 0.346 235 W C 0.178 176.492 176.519 -0.341 0.000 1.075 235 W CA -0.601 56.598 57.345 -0.242 0.000 1.233 235 W CB 0.726 30.094 29.460 -0.154 0.000 1.358 235 W HN 0.164 nan 8.180 nan 0.000 0.574 236 N N 1.377 119.861 118.700 -0.360 0.000 2.456 236 N HA 0.163 4.904 4.740 0.000 0.000 0.296 236 N C -0.547 174.800 175.510 -0.272 0.000 1.102 236 N CA -0.596 52.141 53.050 -0.521 0.000 0.924 236 N CB 1.052 38.803 38.487 -1.228 0.000 1.186 236 N HN 0.516 nan 8.380 nan 0.000 0.492 237 N N -0.315 118.333 118.700 -0.087 0.000 2.727 237 N HA -0.218 4.522 4.740 0.000 0.000 0.249 237 N C 0.590 176.127 175.510 0.045 0.000 1.048 237 N CA 0.713 53.790 53.050 0.045 0.000 0.714 237 N CB -1.038 37.558 38.487 0.181 0.000 0.959 237 N HN 0.720 nan 8.380 nan 0.000 0.544 238 A N 0.671 123.503 122.820 0.021 0.000 2.070 238 A HA -0.201 4.119 4.320 0.000 0.000 0.220 238 A C 2.001 179.580 177.584 -0.009 0.000 1.159 238 A CA 1.581 53.621 52.037 0.006 0.000 0.656 238 A CB -0.191 18.818 19.000 0.016 0.000 0.800 238 A HN 0.558 nan 8.150 nan 0.000 0.453 239 E N 0.723 120.932 120.200 0.015 0.000 2.516 239 E HA -0.132 4.218 4.350 0.000 0.000 0.199 239 E C 1.321 177.924 176.600 0.004 0.000 1.069 239 E CA 0.450 56.857 56.400 0.012 0.000 0.876 239 E CB -0.534 29.198 29.700 0.052 0.000 0.843 239 E HN 0.676 nan 8.360 nan 0.000 0.530 240 R N 0.067 120.572 120.500 0.009 0.000 2.276 240 R HA 0.208 4.548 4.340 0.000 0.000 0.203 240 R C 1.659 177.945 176.300 -0.023 0.000 1.017 240 R CA 0.560 56.662 56.100 0.004 0.000 1.010 240 R CB 0.134 30.451 30.300 0.028 0.000 0.900 240 R HN 0.203 nan 8.270 nan 0.000 0.469 241 L N -0.566 120.634 121.223 -0.038 0.000 3.039 241 L HA 0.254 4.594 4.340 0.000 0.000 0.269 241 L C -0.451 176.382 176.870 -0.062 0.000 1.169 241 L CA -0.107 54.703 54.840 -0.049 0.000 0.986 241 L CB 1.490 43.512 42.059 -0.061 0.000 1.377 241 L HN -0.169 nan 8.230 nan 0.000 0.575 242 V N 0.505 120.369 119.914 -0.083 0.000 2.409 242 V HA 0.372 4.492 4.120 0.000 0.000 0.291 242 V C -0.742 175.243 176.094 -0.181 0.000 1.020 242 V CA -0.456 61.748 62.300 -0.160 0.000 0.848 242 V CB 2.164 33.862 31.823 -0.208 0.000 0.990 242 V HN 0.098 nan 8.190 nan 0.000 0.430 243 E N 2.931 123.020 120.200 -0.186 0.000 2.272 243 E HA 0.622 4.972 4.350 0.000 0.000 0.269 243 E C -1.582 174.919 176.600 -0.165 0.000 0.877 243 E CA -0.564 55.786 56.400 -0.083 0.000 0.755 243 E CB 1.854 31.593 29.700 0.066 0.000 1.192 243 E HN 0.474 nan 8.360 nan 0.000 0.422 244 F N 1.128 121.127 119.950 0.081 0.000 2.379 244 F HA 0.530 5.058 4.527 0.000 0.000 0.332 244 F C 1.156 177.000 175.800 0.074 0.000 1.096 244 F CA -0.051 57.950 58.000 0.002 0.000 1.105 244 F CB 1.491 40.469 39.000 -0.036 0.000 1.189 244 F HN 0.475 nan 8.300 nan 0.000 0.515 245 G N 0.313 109.211 108.800 0.162 0.000 2.535 245 G HA2 0.569 4.529 3.960 0.000 0.000 0.303 245 G HA3 0.569 4.529 3.960 0.000 0.000 0.303 245 G C -0.882 174.052 174.900 0.056 0.000 1.237 245 G CA -0.677 44.543 45.100 0.200 0.000 0.986 245 G HN 0.878 nan 8.290 nan 0.000 0.494 246 A N 0.619 123.430 122.820 -0.015 0.000 2.425 246 A HA 0.589 4.910 4.320 0.000 0.000 0.242 246 A C -1.789 175.583 177.584 -0.354 0.000 1.077 246 A CA -0.861 51.096 52.037 -0.133 0.000 0.781 246 A CB 0.076 19.013 19.000 -0.106 0.000 1.020 246 A HN 0.522 nan 8.150 nan 0.000 0.494 247 P HA 0.217 nan 4.420 nan 0.000 0.279 247 P C -1.095 175.981 177.300 -0.373 0.000 1.239 247 P CA 0.109 63.037 63.100 -0.287 0.000 0.789 247 P CB 0.602 32.213 31.700 -0.148 0.000 0.933 248 H N 2.220 121.278 119.070 -0.020 0.000 2.530 248 H HA 0.376 4.932 4.556 0.000 0.000 0.246 248 H C 1.334 176.638 175.328 -0.040 0.000 1.346 248 H CA 0.199 56.232 56.048 -0.024 0.000 1.424 248 H CB 0.662 30.413 29.762 -0.017 0.000 1.445 248 H HN 0.647 nan 8.280 nan 0.000 0.511 249 A N 2.277 125.121 122.820 0.039 0.000 1.346 249 A HA -0.363 3.957 4.320 0.000 0.000 0.342 249 A C 1.361 178.929 177.584 -0.026 0.000 1.689 249 A CA 2.828 54.857 52.037 -0.013 0.000 1.090 249 A CB -1.681 17.306 19.000 -0.022 0.000 1.472 249 A HN 0.846 nan 8.150 nan 0.000 0.721 250 V N -4.760 115.145 119.914 -0.016 0.000 3.078 250 V HA 0.685 4.805 4.120 0.000 0.000 0.344 250 V C -0.108 175.980 176.094 -0.011 0.000 1.409 250 V CA 0.396 62.680 62.300 -0.027 0.000 1.146 250 V CB 0.631 32.428 31.823 -0.045 0.000 1.126 250 V HN 0.575 nan 8.190 nan 0.000 0.513 251 K N 1.253 121.663 120.400 0.016 0.000 2.502 251 K HA 0.744 5.064 4.320 0.000 0.000 0.257 251 K C -1.505 175.104 176.600 0.014 0.000 0.938 251 K CA -0.444 55.861 56.287 0.030 0.000 0.819 251 K CB 2.807 35.346 32.500 0.065 0.000 1.333 251 K HN 0.393 nan 8.250 nan 0.000 0.434 252 M N 1.976 121.574 119.600 -0.004 0.000 2.277 252 M HA 0.292 4.772 4.480 0.000 0.000 0.282 252 M C -1.509 174.788 176.300 -0.005 0.000 1.074 252 M CA -0.483 54.795 55.300 -0.036 0.000 0.954 252 M CB 1.725 34.290 32.600 -0.058 0.000 1.672 252 M HN 0.409 nan 8.290 nan 0.000 0.471 253 D N 2.859 123.224 120.400 -0.059 0.000 2.312 253 D HA 0.478 5.119 4.640 0.000 0.000 0.248 253 D C -0.829 175.280 176.300 -0.319 0.000 1.086 253 D CA -0.169 53.709 54.000 -0.203 0.000 0.948 253 D CB 1.863 42.470 40.800 -0.322 0.000 1.162 253 D HN 0.343 nan 8.370 nan 0.000 0.446 254 V N 1.870 121.517 119.914 -0.444 0.000 2.443 254 V HA 0.199 4.319 4.120 0.000 0.000 0.293 254 V C -0.994 174.767 176.094 -0.555 0.000 1.021 254 V CA -0.839 61.142 62.300 -0.531 0.000 0.848 254 V CB 0.698 32.319 31.823 -0.337 0.000 0.998 254 V HN 0.348 nan 8.190 nan 0.000 0.424 255 Y N 2.782 122.946 120.300 -0.227 0.000 2.334 255 Y HA 0.488 5.038 4.550 0.000 0.000 0.328 255 Y C 0.604 176.407 175.900 -0.161 0.000 1.130 255 Y CA -0.925 57.086 58.100 -0.149 0.000 1.163 255 Y CB 1.104 39.498 38.460 -0.110 0.000 1.207 255 Y HN 0.569 nan 8.280 nan 0.000 0.471 256 N N 3.167 121.908 118.700 0.068 0.000 2.446 256 N HA 0.213 4.953 4.740 0.000 0.000 0.265 256 N C -0.091 175.438 175.510 0.032 0.000 0.975 256 N CA -0.259 52.801 53.050 0.017 0.000 0.928 256 N CB 1.050 39.551 38.487 0.024 0.000 1.160 256 N HN 0.784 nan 8.380 nan 0.000 0.495 257 L N 2.426 123.651 121.223 0.002 0.000 2.622 257 L HA 0.178 4.518 4.340 0.000 0.000 0.233 257 L C 1.324 178.169 176.870 -0.042 0.000 1.156 257 L CA 0.226 55.052 54.840 -0.024 0.000 0.866 257 L CB -1.272 40.763 42.059 -0.039 0.000 0.980 257 L HN 0.773 nan 8.230 nan 0.000 0.448 258 G N 0.592 109.378 108.800 -0.023 0.000 2.829 258 G HA2 -0.258 3.703 3.960 0.000 0.000 0.628 258 G HA3 -0.258 3.703 3.960 0.000 0.000 0.628 258 G C -0.531 174.214 174.900 -0.258 0.000 1.412 258 G CA -0.533 44.481 45.100 -0.144 0.000 0.864 258 G HN 0.237 nan 8.290 nan 0.000 0.544 259 D N 0.144 120.202 120.400 -0.570 0.000 2.458 259 D HA 0.271 4.911 4.640 0.000 0.000 0.243 259 D C 1.455 177.647 176.300 -0.179 0.000 1.146 259 D CA 0.052 53.800 54.000 -0.419 0.000 0.877 259 D CB 0.756 41.288 40.800 -0.447 0.000 1.176 259 D HN 0.340 nan 8.370 nan 0.000 0.461 260 Q N 2.265 122.005 119.800 -0.100 0.000 2.282 260 Q HA 0.033 4.373 4.340 0.000 0.000 0.206 260 Q C 1.609 177.578 176.000 -0.052 0.000 0.878 260 Q CA 0.098 55.856 55.803 -0.076 0.000 0.944 260 Q CB 0.224 28.916 28.738 -0.076 0.000 1.100 260 Q HN 0.528 nan 8.270 nan 0.000 0.509 261 T N 0.764 115.298 114.554 -0.033 0.000 2.624 261 T HA -0.213 4.137 4.350 0.000 0.000 0.268 261 T C 1.820 176.513 174.700 -0.012 0.000 1.041 261 T CA 1.916 64.016 62.100 -0.001 0.000 1.159 261 T CB -0.474 68.408 68.868 0.024 0.000 0.863 261 T HN 0.564 nan 8.240 nan 0.000 0.434 262 G N 0.987 109.773 108.800 -0.024 0.000 2.476 262 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 262 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 262 G C 1.719 176.603 174.900 -0.027 0.000 1.164 262 G CA 1.148 46.236 45.100 -0.021 0.000 0.768 262 G HN 0.469 nan 8.290 nan 0.000 0.560 263 V N 0.684 120.576 119.914 -0.037 0.000 2.295 263 V HA -0.145 3.975 4.120 0.000 0.000 0.246 263 V C 2.675 178.752 176.094 -0.028 0.000 1.049 263 V CA 1.694 63.973 62.300 -0.035 0.000 1.024 263 V CB -0.576 31.218 31.823 -0.049 0.000 0.648 263 V HN 0.350 nan 8.190 nan 0.000 0.447 264 L N -0.326 120.876 121.223 -0.035 0.000 2.017 264 L HA -0.120 4.221 4.340 0.000 0.000 0.208 264 L C 2.227 179.045 176.870 -0.087 0.000 1.073 264 L CA 1.826 56.650 54.840 -0.028 0.000 0.745 264 L CB -0.531 41.508 42.059 -0.033 0.000 0.894 264 L HN 0.189 nan 8.230 nan 0.000 0.432 265 L N -0.449 120.718 121.223 -0.093 0.000 2.127 265 L HA -0.264 4.076 4.340 0.000 0.000 0.211 265 L C 2.652 179.464 176.870 -0.097 0.000 1.089 265 L CA 1.652 56.419 54.840 -0.121 0.000 0.757 265 L CB -0.622 41.430 42.059 -0.012 0.000 0.899 265 L HN 0.376 nan 8.230 nan 0.000 0.434 266 K N 0.370 120.738 120.400 -0.054 0.000 2.025 266 K HA -0.164 4.157 4.320 0.000 0.000 0.207 266 K C 2.125 178.694 176.600 -0.052 0.000 1.049 266 K CA 1.308 57.573 56.287 -0.037 0.000 0.933 266 K CB -0.074 32.414 32.500 -0.021 0.000 0.714 266 K HN 0.256 nan 8.250 nan 0.000 0.438 267 A N 0.926 123.723 122.820 -0.038 0.000 2.015 267 A HA -0.062 4.258 4.320 0.000 0.000 0.219 267 A C 1.893 179.380 177.584 -0.163 0.000 1.163 267 A CA 1.007 53.033 52.037 -0.018 0.000 0.646 267 A CB -0.362 18.735 19.000 0.162 0.000 0.806 267 A HN 0.327 nan 8.150 nan 0.000 0.448 268 L N -0.414 120.645 121.223 -0.272 0.000 2.554 268 L HA 0.135 4.475 4.340 0.000 0.000 0.226 268 L C 1.406 178.117 176.870 -0.264 0.000 1.137 268 L CA -0.111 54.438 54.840 -0.486 0.000 0.863 268 L CB -0.422 41.014 42.059 -1.039 0.000 0.985 268 L HN 0.369 nan 8.230 nan 0.000 0.451 269 A N 0.354 123.096 122.820 -0.131 0.000 2.566 269 A HA 0.329 4.649 4.320 0.000 0.000 0.245 269 A C 1.488 179.062 177.584 -0.018 0.000 1.056 269 A CA 0.800 52.820 52.037 -0.028 0.000 0.757 269 A CB -0.366 18.623 19.000 -0.017 0.000 0.979 269 A HN 0.593 nan 8.150 nan 0.000 0.508 270 G N 1.244 110.069 108.800 0.040 0.000 2.179 270 G HA2 -0.194 3.767 3.960 0.000 0.000 0.260 270 G HA3 -0.194 3.767 3.960 0.000 0.000 0.260 270 G C 0.284 175.212 174.900 0.046 0.000 0.977 270 G CA 0.175 45.299 45.100 0.040 0.000 0.641 270 G HN 1.447 nan 8.290 nan 0.000 0.533 271 V N 3.528 123.470 119.914 0.047 0.000 2.583 271 V HA 0.413 4.533 4.120 0.000 0.000 0.287 271 V C -0.933 175.277 176.094 0.194 0.000 1.051 271 V CA -1.138 61.200 62.300 0.063 0.000 1.010 271 V CB 1.185 32.983 31.823 -0.041 0.000 0.988 271 V HN 0.289 nan 8.190 nan 0.000 0.478 272 P HA 0.066 nan 4.420 nan 0.000 0.265 272 P C -0.343 177.033 177.300 0.127 0.000 1.193 272 P CA 0.245 63.430 63.100 0.142 0.000 0.765 272 P CB 0.738 32.522 31.700 0.140 0.000 0.823 273 V N 0.560 120.465 119.914 -0.015 0.000 2.785 273 V HA 0.693 4.813 4.120 0.000 0.000 0.300 273 V C 0.190 176.032 176.094 -0.419 0.000 1.062 273 V CA -0.959 61.179 62.300 -0.269 0.000 1.029 273 V CB 0.690 32.284 31.823 -0.382 0.000 1.024 273 V HN 0.699 nan 8.190 nan 0.000 0.477 274 A N 2.944 125.514 122.820 -0.417 0.000 2.310 274 A HA 0.589 4.910 4.320 0.000 0.000 0.299 274 A C -0.065 177.208 177.584 -0.517 0.000 1.147 274 A CA -0.591 51.249 52.037 -0.327 0.000 0.818 274 A CB 0.127 19.044 19.000 -0.139 0.000 1.096 274 A HN 1.017 nan 8.150 nan 0.000 0.495 275 H N 2.781 121.831 119.070 -0.032 0.000 2.690 275 H HA 0.322 4.878 4.556 0.000 0.000 0.280 275 H C -0.786 174.505 175.328 -0.061 0.000 1.138 275 H CA -0.003 56.016 56.048 -0.049 0.000 1.241 275 H CB 0.391 30.151 29.762 -0.003 0.000 1.394 275 H HN 0.467 nan 8.280 nan 0.000 0.489 276 I N 2.353 122.832 120.570 -0.152 0.000 2.321 276 I HA 0.102 4.272 4.170 0.000 0.000 0.291 276 I C 0.599 176.636 176.117 -0.133 0.000 0.998 276 I CA -0.195 60.918 61.300 -0.311 0.000 1.227 276 I CB 1.398 39.006 38.000 -0.654 0.000 1.368 276 I HN 0.428 nan 8.210 nan 0.000 0.466 277 E N 6.329 126.506 120.200 -0.039 0.000 2.183 277 E HA 0.434 4.785 4.350 0.000 0.000 0.250 277 E C 0.601 177.169 176.600 -0.053 0.000 0.901 277 E CA -0.027 56.373 56.400 -0.001 0.000 0.741 277 E CB 0.749 30.530 29.700 0.136 0.000 1.182 277 E HN 0.866 nan 8.360 nan 0.000 0.425 278 G N 3.447 112.208 108.800 -0.065 0.000 2.601 278 G HA2 -0.440 3.520 3.960 0.000 0.000 0.306 278 G HA3 -0.440 3.520 3.960 0.000 0.000 0.306 278 G C 0.891 175.770 174.900 -0.035 0.000 1.172 278 G CA 0.759 45.831 45.100 -0.047 0.000 0.966 278 G HN 0.711 nan 8.290 nan 0.000 0.542 279 T N -1.031 113.520 114.554 -0.005 0.000 3.069 279 T HA 0.425 4.775 4.350 0.000 0.000 0.252 279 T C 0.816 175.596 174.700 0.133 0.000 1.053 279 T CA 1.008 63.154 62.100 0.078 0.000 0.964 279 T CB 0.242 69.150 68.868 0.066 0.000 1.005 279 T HN 0.558 nan 8.240 nan 0.000 0.532 280 K N 1.947 122.338 120.400 -0.014 0.000 2.316 280 K HA 0.262 4.582 4.320 0.000 0.000 0.289 280 K C -1.348 175.222 176.600 -0.051 0.000 1.070 280 K CA -0.470 55.750 56.287 -0.113 0.000 0.928 280 K CB 0.357 32.531 32.500 -0.544 0.000 1.039 280 K HN 0.252 nan 8.250 nan 0.000 0.480 281 Y N 3.257 123.516 120.300 -0.068 0.000 2.454 281 Y HA 0.103 4.653 4.550 0.000 0.000 0.345 281 Y C 0.695 176.641 175.900 0.077 0.000 0.970 281 Y CA -0.517 57.604 58.100 0.034 0.000 1.204 281 Y CB 0.291 38.800 38.460 0.083 0.000 1.122 281 Y HN 0.431 nan 8.280 nan 0.000 0.514 282 H N 4.007 123.224 119.070 0.244 0.000 2.562 282 H HA 0.346 4.902 4.556 0.000 0.000 0.352 282 H C -0.351 175.066 175.328 0.148 0.000 1.125 282 H CA -0.229 55.931 56.048 0.187 0.000 1.379 282 H CB 1.418 31.240 29.762 0.100 0.000 1.464 282 H HN 0.522 nan 8.280 nan 0.000 0.563 283 L N 2.572 123.891 121.223 0.160 0.000 2.317 283 L HA 0.225 4.565 4.340 0.000 0.000 0.281 283 L C 1.043 177.917 176.870 0.006 0.000 1.024 283 L CA -0.666 54.188 54.840 0.023 0.000 0.810 283 L CB 1.377 43.344 42.059 -0.154 0.000 1.240 283 L HN 0.389 nan 8.230 nan 0.000 0.427 284 K N 1.155 121.522 120.400 -0.054 0.000 2.397 284 K HA 0.228 4.548 4.320 0.000 0.000 0.202 284 K C -0.209 176.144 176.600 -0.412 0.000 1.022 284 K CA 0.094 56.244 56.287 -0.227 0.000 1.141 284 K CB 0.825 33.165 32.500 -0.267 0.000 0.857 284 K HN 0.473 nan 8.250 nan 0.000 0.514 285 S N -0.654 114.905 115.700 -0.235 0.000 2.546 285 S HA 0.738 5.208 4.470 0.000 0.000 0.272 285 S C -0.735 173.863 174.600 -0.003 0.000 1.140 285 S CA -0.039 58.074 58.200 -0.146 0.000 0.920 285 S CB 1.598 64.735 63.200 -0.106 0.000 1.083 285 S HN 0.425 nan 8.310 nan 0.000 0.476 286 G N 3.058 111.914 108.800 0.093 0.000 2.356 286 G HA2 0.420 4.380 3.960 0.000 0.000 0.300 286 G HA3 0.420 4.380 3.960 0.000 0.000 0.300 286 G C -1.581 173.493 174.900 0.289 0.000 1.331 286 G CA -0.146 45.070 45.100 0.193 0.000 0.905 286 G HN 1.474 nan 8.290 nan 0.000 0.587 287 H N -2.827 116.334 119.070 0.152 0.000 2.902 287 H HA 0.778 5.334 4.556 0.000 0.000 0.297 287 H C -1.977 173.383 175.328 0.054 0.000 1.406 287 H CA -0.726 55.386 56.048 0.107 0.000 1.134 287 H CB 1.311 31.104 29.762 0.052 0.000 1.833 287 H HN 1.063 nan 8.280 nan 0.000 0.527 288 V N 1.339 121.247 119.914 -0.009 0.000 2.760 288 V HA 0.426 4.546 4.120 0.000 0.000 0.309 288 V C -0.218 175.846 176.094 -0.050 0.000 1.077 288 V CA -0.167 62.028 62.300 -0.175 0.000 0.910 288 V CB 1.814 33.556 31.823 -0.134 0.000 1.008 288 V HN 1.035 nan 8.190 nan 0.000 0.424 289 T N 2.192 116.678 114.554 -0.113 0.000 2.815 289 T HA 0.602 4.952 4.350 0.000 0.000 0.289 289 T C -0.515 174.107 174.700 -0.130 0.000 1.000 289 T CA -0.404 61.674 62.100 -0.037 0.000 0.958 289 T CB 0.599 69.489 68.868 0.036 0.000 0.944 289 T HN 0.673 nan 8.240 nan 0.000 0.442 290 c N 3.247 121.773 118.600 -0.124 0.000 2.470 290 c HA 0.749 5.320 4.570 0.000 0.000 0.341 290 c C 0.107 174.145 174.090 -0.087 0.000 1.190 290 c CA -0.878 55.354 56.329 -0.162 0.000 1.904 290 c CB 1.125 43.509 42.510 -0.211 0.000 2.354 290 c HN 1.019 nan 8.230 nan 0.000 0.509 291 E N 0.870 121.020 120.200 -0.083 0.000 2.155 291 E HA 0.576 4.926 4.350 0.000 0.000 0.264 291 E C -1.487 175.093 176.600 -0.032 0.000 0.886 291 E CA -0.203 56.175 56.400 -0.037 0.000 0.752 291 E CB 1.165 30.848 29.700 -0.029 0.000 1.133 291 E HN 0.549 nan 8.360 nan 0.000 0.414 292 V N 3.308 123.214 119.914 -0.013 0.000 2.435 292 V HA 0.568 4.688 4.120 0.000 0.000 0.290 292 V C 0.514 176.613 176.094 0.008 0.000 1.030 292 V CA -0.633 61.661 62.300 -0.010 0.000 0.881 292 V CB 1.632 33.442 31.823 -0.021 0.000 0.983 292 V HN 0.756 nan 8.190 nan 0.000 0.445 293 G N 4.937 113.745 108.800 0.012 0.000 2.384 293 G HA2 0.679 4.639 3.960 0.000 0.000 0.316 293 G HA3 0.679 4.639 3.960 0.000 0.000 0.316 293 G C -1.153 173.763 174.900 0.028 0.000 1.160 293 G CA -0.324 44.790 45.100 0.022 0.000 0.936 293 G HN 0.493 nan 8.290 nan 0.000 0.455 294 L N 1.523 122.766 121.223 0.034 0.000 2.354 294 L HA 0.624 4.964 4.340 0.000 0.000 0.269 294 L C 0.169 177.062 176.870 0.037 0.000 1.005 294 L CA -0.938 53.929 54.840 0.046 0.000 0.819 294 L CB 2.260 44.357 42.059 0.064 0.000 1.311 294 L HN 0.714 nan 8.230 nan 0.000 0.423 295 E N 1.080 121.300 120.200 0.034 0.000 2.263 295 E HA 0.400 4.750 4.350 0.000 0.000 0.264 295 E C -1.125 175.483 176.600 0.013 0.000 0.923 295 E CA -1.177 55.237 56.400 0.023 0.000 0.802 295 E CB 1.565 31.277 29.700 0.020 0.000 1.228 295 E HN 0.532 nan 8.360 nan 0.000 0.417 296 K N 1.598 122.003 120.400 0.009 0.000 4.444 296 K HA -0.211 4.109 4.320 0.000 0.000 0.281 296 K C -0.561 176.029 176.600 -0.018 0.000 0.817 296 K CA 1.130 57.416 56.287 -0.002 0.000 0.793 296 K CB -1.853 30.644 32.500 -0.004 0.000 1.784 296 K HN 0.653 nan 8.250 nan 0.000 0.424 297 L N -2.665 118.548 121.223 -0.017 0.000 2.838 297 L HA 0.549 4.889 4.340 0.000 0.000 0.266 297 L C -1.717 175.138 176.870 -0.025 0.000 1.040 297 L CA -1.497 53.317 54.840 -0.043 0.000 0.906 297 L CB 1.688 43.702 42.059 -0.075 0.000 1.501 297 L HN 0.198 nan 8.230 nan 0.000 0.407 298 K N 2.598 122.975 120.400 -0.038 0.000 2.449 298 K HA 0.499 4.820 4.320 0.000 0.000 0.257 298 K C -0.908 175.674 176.600 -0.029 0.000 0.989 298 K CA -0.832 55.449 56.287 -0.010 0.000 0.916 298 K CB 1.665 34.164 32.500 -0.002 0.000 1.136 298 K HN 0.477 nan 8.250 nan 0.000 0.439 299 M N 2.433 122.000 119.600 -0.055 0.000 2.238 299 M HA 0.091 4.571 4.480 0.000 0.000 0.350 299 M C 0.210 176.479 176.300 -0.050 0.000 1.321 299 M CA 0.354 55.535 55.300 -0.198 0.000 1.097 299 M CB 0.025 32.194 32.600 -0.719 0.000 1.713 299 M HN 0.312 nan 8.290 nan 0.000 0.455 300 K N 2.026 122.403 120.400 -0.039 0.000 2.248 300 K HA 0.404 4.724 4.320 0.000 0.000 0.281 300 K C 0.689 177.376 176.600 0.145 0.000 1.054 300 K CA -0.275 56.051 56.287 0.064 0.000 0.903 300 K CB 0.999 33.527 32.500 0.047 0.000 1.077 300 K HN 0.872 nan 8.250 nan 0.000 0.474 301 G N 2.216 111.185 108.800 0.281 0.000 2.624 301 G HA2 0.501 4.462 3.960 0.000 0.000 0.217 301 G HA3 0.501 4.462 3.960 0.000 0.000 0.217 301 G C -0.774 174.229 174.900 0.171 0.000 1.506 301 G CA -0.183 45.140 45.100 0.372 0.000 1.072 301 G HN 0.489 nan 8.290 nan 0.000 0.568 302 L N -2.394 118.892 121.223 0.104 0.000 4.591 302 L HA 0.431 4.771 4.340 0.000 0.000 0.235 302 L C -0.969 175.889 176.870 -0.019 0.000 1.046 302 L CA 0.129 54.958 54.840 -0.019 0.000 0.972 302 L CB 1.067 43.078 42.059 -0.080 0.000 1.594 302 L HN 0.902 nan 8.230 nan 0.000 0.384 303 T N 3.704 118.212 114.554 -0.077 0.000 3.078 303 T HA 0.575 4.925 4.350 0.000 0.000 0.328 303 T C -0.573 174.121 174.700 -0.010 0.000 0.987 303 T CA -0.169 61.934 62.100 0.004 0.000 1.049 303 T CB -0.092 68.785 68.868 0.014 0.000 1.011 303 T HN 0.447 nan 8.240 nan 0.000 0.463 304 Y N 2.948 123.249 120.300 0.001 0.000 2.709 304 Y HA 0.314 4.864 4.550 0.000 0.000 0.348 304 Y C 1.819 177.710 175.900 -0.014 0.000 1.267 304 Y CA 0.320 58.413 58.100 -0.011 0.000 1.486 304 Y CB 0.497 38.951 38.460 -0.010 0.000 1.356 304 Y HN 0.679 nan 8.280 nan 0.000 0.639 305 T N 0.346 114.992 114.554 0.153 0.000 2.888 305 T HA 0.435 4.785 4.350 0.000 0.000 0.284 305 T C -0.241 174.500 174.700 0.067 0.000 1.017 305 T CA -1.172 60.976 62.100 0.079 0.000 1.022 305 T CB 1.229 70.125 68.868 0.047 0.000 1.013 305 T HN 0.715 nan 8.240 nan 0.000 0.465 306 M N 2.133 121.758 119.600 0.043 0.000 2.251 306 M HA 0.220 4.701 4.480 0.000 0.000 0.343 306 M C -0.348 175.964 176.300 0.020 0.000 1.245 306 M CA -0.316 55.000 55.300 0.027 0.000 1.061 306 M CB -0.141 32.476 32.600 0.029 0.000 1.723 306 M HN 0.827 nan 8.290 nan 0.000 0.449 307 c N 3.809 122.398 118.600 -0.018 0.000 2.656 307 c HA 0.091 4.661 4.570 0.000 0.000 0.391 307 c C 0.657 174.800 174.090 0.089 0.000 1.300 307 c CA -0.521 55.740 56.329 -0.113 0.000 2.302 307 c CB 0.141 42.397 42.510 -0.424 0.000 2.655 307 c HN 0.746 nan 8.230 nan 0.000 0.656 308 D N 1.629 122.170 120.400 0.235 0.000 2.426 308 D HA -0.038 4.602 4.640 0.000 0.000 0.261 308 D C 1.128 177.551 176.300 0.205 0.000 1.245 308 D CA 0.142 54.263 54.000 0.202 0.000 0.917 308 D CB 0.552 41.443 40.800 0.152 0.000 1.123 308 D HN 0.683 nan 8.370 nan 0.000 0.508 309 K N 1.297 121.805 120.400 0.180 0.000 2.589 309 K HA -0.148 4.172 4.320 0.000 0.000 0.195 309 K C 1.045 177.771 176.600 0.210 0.000 1.042 309 K CA 1.319 57.738 56.287 0.220 0.000 0.940 309 K CB -0.246 32.324 32.500 0.117 0.000 0.776 309 K HN 0.337 nan 8.250 nan 0.000 0.487 310 T N -2.898 111.731 114.554 0.126 0.000 3.058 310 T HA 0.228 4.578 4.350 0.000 0.000 0.278 310 T C 0.424 175.115 174.700 -0.016 0.000 0.974 310 T CA -0.729 61.413 62.100 0.069 0.000 0.893 310 T CB 0.234 69.117 68.868 0.025 0.000 1.138 310 T HN 0.149 nan 8.240 nan 0.000 0.529 311 K N 1.251 121.569 120.400 -0.137 0.000 3.095 311 K HA 0.407 4.727 4.320 0.000 0.000 0.220 311 K C -1.288 175.080 176.600 -0.386 0.000 1.216 311 K CA -0.421 55.657 56.287 -0.349 0.000 1.167 311 K CB 0.079 32.164 32.500 -0.691 0.000 1.199 311 K HN 0.252 nan 8.250 nan 0.000 0.458 312 F N 0.697 120.657 119.950 0.017 0.000 2.522 312 F HA 0.356 4.883 4.527 0.000 0.000 0.324 312 F C 0.649 176.364 175.800 -0.142 0.000 1.077 312 F CA -0.683 57.300 58.000 -0.029 0.000 0.944 312 F CB 2.055 40.999 39.000 -0.093 0.000 1.175 312 F HN -0.046 nan 8.300 nan 0.000 0.468 313 T N -2.172 112.421 114.554 0.064 0.000 2.923 313 T HA 0.365 4.715 4.350 0.000 0.000 0.311 313 T C -1.360 173.309 174.700 -0.052 0.000 1.183 313 T CA -0.977 61.104 62.100 -0.032 0.000 1.020 313 T CB 0.750 69.648 68.868 0.051 0.000 1.165 313 T HN 0.452 nan 8.240 nan 0.000 0.482 314 W N 2.452 123.827 121.300 0.125 0.000 2.529 314 W HA 0.383 5.043 4.660 0.000 0.000 0.319 314 W C 1.677 178.244 176.519 0.079 0.000 1.362 314 W CA -0.587 56.811 57.345 0.090 0.000 1.348 314 W CB 0.881 30.395 29.460 0.089 0.000 1.403 314 W HN 0.853 nan 8.180 nan 0.000 0.519 315 K N 2.397 122.989 120.400 0.320 0.000 2.137 315 K HA 0.099 4.419 4.320 0.000 0.000 0.202 315 K C 0.282 177.003 176.600 0.202 0.000 1.052 315 K CA 0.940 57.356 56.287 0.214 0.000 0.961 315 K CB 0.253 32.857 32.500 0.174 0.000 0.741 315 K HN 0.375 nan 8.250 nan 0.000 0.452 316 R N 0.337 120.979 120.500 0.238 0.000 2.549 316 R HA 0.292 4.632 4.340 0.000 0.000 0.291 316 R C -1.325 175.010 176.300 0.058 0.000 1.164 316 R CA -0.480 55.698 56.100 0.131 0.000 0.973 316 R CB 1.916 32.282 30.300 0.110 0.000 1.210 316 R HN 0.126 nan 8.270 nan 0.000 0.422 317 A N 4.310 127.044 122.820 -0.144 0.000 2.429 317 A HA 0.356 4.676 4.320 0.000 0.000 0.242 317 A C -2.092 175.125 177.584 -0.612 0.000 1.088 317 A CA -0.981 50.653 52.037 -0.670 0.000 0.784 317 A CB -0.250 18.305 19.000 -0.741 0.000 1.038 317 A HN 0.341 nan 8.150 nan 0.000 0.501 318 P HA 0.158 nan 4.420 nan 0.000 0.262 318 P C -0.122 176.946 177.300 -0.387 0.000 1.182 318 P CA 0.839 63.548 63.100 -0.650 0.000 0.761 318 P CB 0.593 31.876 31.700 -0.694 0.000 0.795 319 T N 1.078 115.391 114.554 -0.401 0.000 2.821 319 T HA 0.196 4.546 4.350 0.000 0.000 0.306 319 T C -1.468 173.115 174.700 -0.196 0.000 1.313 319 T CA -0.869 61.172 62.100 -0.098 0.000 1.012 319 T CB 0.992 69.844 68.868 -0.026 0.000 1.298 319 T HN 0.229 nan 8.240 nan 0.000 0.502 320 D N 1.473 121.937 120.400 0.107 0.000 2.458 320 D HA 0.090 4.730 4.640 0.000 0.000 0.243 320 D C 1.499 177.752 176.300 -0.078 0.000 1.146 320 D CA 0.578 54.610 54.000 0.054 0.000 0.877 320 D CB 1.422 42.320 40.800 0.164 0.000 1.176 320 D HN 0.617 nan 8.370 nan 0.000 0.461 321 S N 2.680 118.256 115.700 -0.207 0.000 2.453 321 S HA 0.068 4.538 4.470 0.000 0.000 0.231 321 S C 1.589 176.008 174.600 -0.301 0.000 1.005 321 S CA 0.795 58.802 58.200 -0.323 0.000 0.949 321 S CB 0.119 62.930 63.200 -0.648 0.000 0.774 321 S HN 0.867 nan 8.310 nan 0.000 0.510 322 G N 1.552 110.247 108.800 -0.176 0.000 2.179 322 G HA2 -0.176 3.784 3.960 0.000 0.000 0.220 322 G HA3 -0.176 3.784 3.960 0.000 0.000 0.220 322 G C 0.189 175.154 174.900 0.109 0.000 0.990 322 G CA 0.114 45.226 45.100 0.020 0.000 0.646 322 G HN 1.102 nan 8.290 nan 0.000 0.517 323 H N -1.343 117.779 119.070 0.087 0.000 2.823 323 H HA 0.449 5.005 4.556 0.000 0.000 0.222 323 H C 0.033 175.400 175.328 0.064 0.000 1.414 323 H CA -0.084 56.016 56.048 0.086 0.000 1.289 323 H CB -0.173 29.646 29.762 0.094 0.000 1.970 323 H HN 0.090 nan 8.280 nan 0.000 0.517 324 D N 1.531 121.961 120.400 0.050 0.000 2.811 324 D HA -0.147 4.493 4.640 0.000 0.000 0.231 324 D C -0.041 176.260 176.300 0.001 0.000 1.157 324 D CA 1.954 55.981 54.000 0.044 0.000 0.716 324 D CB -0.599 40.250 40.800 0.082 0.000 1.077 324 D HN 0.824 nan 8.370 nan 0.000 0.428 325 T N -4.654 109.839 114.554 -0.101 0.000 2.841 325 T HA 0.656 5.006 4.350 0.000 0.000 0.296 325 T C -0.291 174.249 174.700 -0.266 0.000 1.166 325 T CA -0.854 61.160 62.100 -0.142 0.000 1.007 325 T CB 2.682 71.498 68.868 -0.087 0.000 1.253 325 T HN -0.149 nan 8.240 nan 0.000 0.511 326 V N 1.779 121.474 119.914 -0.365 0.000 2.459 326 V HA 0.733 4.853 4.120 0.000 0.000 0.295 326 V C 0.330 176.144 176.094 -0.467 0.000 1.029 326 V CA -0.698 61.245 62.300 -0.595 0.000 0.874 326 V CB 1.087 32.309 31.823 -1.001 0.000 0.985 326 V HN 1.035 nan 8.190 nan 0.000 0.438 327 V N 2.951 122.614 119.914 -0.419 0.000 3.019 327 V HA 0.912 5.032 4.120 0.000 0.000 0.317 327 V C -0.481 175.407 176.094 -0.343 0.000 1.094 327 V CA -0.810 61.271 62.300 -0.364 0.000 1.000 327 V CB 1.950 33.724 31.823 -0.081 0.000 1.060 327 V HN 1.071 nan 8.190 nan 0.000 0.443 328 M N 0.220 119.614 119.600 -0.344 0.000 2.853 328 M HA 0.701 5.181 4.480 0.000 0.000 0.273 328 M C -2.088 174.198 176.300 -0.024 0.000 1.128 328 M CA -0.535 54.682 55.300 -0.137 0.000 0.814 328 M CB 2.480 35.017 32.600 -0.105 0.000 1.667 328 M HN 0.741 nan 8.290 nan 0.000 0.519 329 E N 1.499 121.804 120.200 0.176 0.000 2.292 329 E HA 0.695 5.045 4.350 0.000 0.000 0.272 329 E C -1.118 175.624 176.600 0.238 0.000 0.881 329 E CA -1.126 55.397 56.400 0.205 0.000 0.754 329 E CB 3.481 33.327 29.700 0.242 0.000 1.201 329 E HN 0.661 nan 8.360 nan 0.000 0.425 330 V N -0.801 119.191 119.914 0.131 0.000 2.960 330 V HA 0.734 4.854 4.120 0.000 0.000 0.315 330 V C -0.307 175.894 176.094 0.178 0.000 1.087 330 V CA -0.546 61.800 62.300 0.077 0.000 0.982 330 V CB 1.988 33.727 31.823 -0.139 0.000 1.039 330 V HN 0.602 nan 8.190 nan 0.000 0.437 331 T N 3.363 118.039 114.554 0.203 0.000 2.823 331 T HA 0.651 5.001 4.350 0.000 0.000 0.279 331 T C -1.214 173.649 174.700 0.271 0.000 0.998 331 T CA 0.041 62.264 62.100 0.205 0.000 0.994 331 T CB 1.167 70.109 68.868 0.125 0.000 0.960 331 T HN 0.699 nan 8.240 nan 0.000 0.448 332 F N 2.693 122.650 119.950 0.012 0.000 2.482 332 F HA 0.467 4.994 4.527 0.000 0.000 0.331 332 F C 1.073 176.777 175.800 -0.159 0.000 1.115 332 F CA -0.979 56.902 58.000 -0.198 0.000 0.955 332 F CB 1.761 40.625 39.000 -0.227 0.000 1.136 332 F HN 0.537 nan 8.300 nan 0.000 0.452 333 S N 2.469 117.688 115.700 -0.801 0.000 2.524 333 S HA 0.339 4.809 4.470 0.000 0.000 0.215 333 S C 0.941 175.058 174.600 -0.805 0.000 0.986 333 S CA 0.102 57.945 58.200 -0.595 0.000 0.911 333 S CB -0.325 62.644 63.200 -0.385 0.000 0.805 333 S HN 0.762 nan 8.310 nan 0.000 0.501 334 G N 1.963 109.720 108.800 -1.737 0.000 2.489 334 G HA2 0.423 4.383 3.960 0.000 0.000 0.271 334 G HA3 0.423 4.383 3.960 0.000 0.000 0.271 334 G C -0.103 174.630 174.900 -0.279 0.000 1.427 334 G CA -0.055 44.420 45.100 -1.041 0.000 1.057 334 G HN 0.473 nan 8.290 nan 0.000 0.532 335 T N -0.799 113.792 114.554 0.061 0.000 2.749 335 T HA 0.486 4.836 4.350 0.000 0.000 0.295 335 T C -0.108 174.742 174.700 0.251 0.000 0.936 335 T CA -0.495 61.680 62.100 0.126 0.000 1.060 335 T CB 0.939 69.845 68.868 0.065 0.000 0.904 335 T HN 0.418 nan 8.240 nan 0.000 0.500 336 K N 3.904 124.415 120.400 0.185 0.000 2.098 336 K HA 0.561 4.881 4.320 0.000 0.000 0.261 336 K C -2.197 174.448 176.600 0.074 0.000 0.987 336 K CA -1.877 54.503 56.287 0.155 0.000 0.916 336 K CB 0.707 33.297 32.500 0.150 0.000 1.039 336 K HN 0.511 nan 8.250 nan 0.000 0.455 337 P HA 0.396 nan 4.420 nan 0.000 0.285 337 P C -0.806 176.581 177.300 0.145 0.000 1.285 337 P CA -0.599 62.570 63.100 0.115 0.000 0.854 337 P CB 1.036 32.819 31.700 0.138 0.000 1.180 338 c N -1.781 116.921 118.600 0.170 0.000 3.306 338 c HA 0.671 5.241 4.570 0.000 0.000 0.335 338 c C -0.567 173.526 174.090 0.005 0.000 1.382 338 c CA -1.043 55.365 56.329 0.132 0.000 1.254 338 c CB 1.180 43.658 42.510 -0.053 0.000 1.555 338 c HN 0.724 nan 8.230 nan 0.000 0.463 339 R N 0.744 121.226 120.500 -0.030 0.000 2.297 339 R HA 0.727 5.067 4.340 0.000 0.000 0.308 339 R C -0.622 175.612 176.300 -0.110 0.000 1.029 339 R CA -0.496 55.514 56.100 -0.150 0.000 0.929 339 R CB 0.474 30.711 30.300 -0.105 0.000 1.046 339 R HN 0.732 nan 8.270 nan 0.000 0.461 340 I N 7.061 127.549 120.570 -0.136 0.000 2.471 340 I HA 0.183 4.354 4.170 0.000 0.000 0.286 340 I C -1.657 174.374 176.117 -0.143 0.000 1.079 340 I CA -1.896 59.324 61.300 -0.133 0.000 1.398 340 I CB 1.191 39.055 38.000 -0.226 0.000 1.403 340 I HN 0.461 nan 8.210 nan 0.000 0.530 341 P HA 0.193 nan 4.420 nan 0.000 0.280 341 P C -0.749 176.476 177.300 -0.125 0.000 1.386 341 P CA -0.071 62.979 63.100 -0.083 0.000 0.899 341 P CB 0.760 32.450 31.700 -0.016 0.000 1.098 342 V N 5.719 125.567 119.914 -0.110 0.000 2.513 342 V HA 0.679 4.800 4.120 0.000 0.000 0.299 342 V C 0.634 176.709 176.094 -0.031 0.000 1.035 342 V CA -0.493 61.751 62.300 -0.093 0.000 0.889 342 V CB 1.833 33.581 31.823 -0.125 0.000 0.988 342 V HN 0.665 nan 8.190 nan 0.000 0.440 343 R N 3.036 123.550 120.500 0.023 0.000 2.728 343 R HA 0.923 5.263 4.340 0.000 0.000 0.274 343 R C -1.559 174.808 176.300 0.112 0.000 1.030 343 R CA -0.676 55.460 56.100 0.059 0.000 0.876 343 R CB 1.935 32.280 30.300 0.074 0.000 1.259 343 R HN 0.948 nan 8.270 nan 0.000 0.468 344 A N 0.556 123.440 122.820 0.107 0.000 2.609 344 A HA 0.734 5.054 4.320 0.000 0.000 0.291 344 A C -1.179 176.475 177.584 0.117 0.000 1.096 344 A CA -0.208 51.886 52.037 0.096 0.000 0.684 344 A CB 1.970 20.985 19.000 0.025 0.000 1.282 344 A HN 1.271 nan 8.150 nan 0.000 0.412 345 V N -2.259 117.722 119.914 0.111 0.000 2.971 345 V HA 0.926 5.046 4.120 0.000 0.000 0.309 345 V C -0.013 176.137 176.094 0.093 0.000 1.130 345 V CA -0.410 61.959 62.300 0.115 0.000 0.964 345 V CB 1.343 33.269 31.823 0.172 0.000 1.029 345 V HN 2.186 nan 8.190 nan 0.000 0.427 346 A N 2.565 125.441 122.820 0.094 0.000 2.310 346 A HA 0.451 4.771 4.320 0.000 0.000 0.300 346 A C 0.356 178.029 177.584 0.147 0.000 1.269 346 A CA -0.334 51.770 52.037 0.111 0.000 0.909 346 A CB -0.470 18.584 19.000 0.089 0.000 1.144 346 A HN 1.292 nan 8.150 nan 0.000 0.540 347 H N 2.291 121.400 119.070 0.065 0.000 3.127 347 H HA -0.053 4.503 4.556 0.000 0.000 0.237 347 H C 1.148 176.509 175.328 0.054 0.000 0.761 347 H CA 1.915 57.999 56.048 0.061 0.000 1.454 347 H CB -0.447 29.348 29.762 0.056 0.000 1.382 347 H HN 1.612 nan 8.280 nan 0.000 0.479 348 G N 3.725 112.635 108.800 0.183 0.000 2.851 348 G HA2 -0.074 3.886 3.960 0.000 0.000 0.272 348 G HA3 -0.074 3.886 3.960 0.000 0.000 0.272 348 G C -0.033 174.928 174.900 0.102 0.000 1.100 348 G CA 0.218 45.416 45.100 0.163 0.000 1.197 348 G HN 0.930 nan 8.290 nan 0.000 0.561 349 S N 0.251 115.995 115.700 0.073 0.000 4.667 349 S HA 0.081 4.551 4.470 0.000 0.000 0.039 349 S C -1.023 173.612 174.600 0.058 0.000 0.861 349 S CA 0.038 58.274 58.200 0.060 0.000 0.888 349 S CB 0.244 63.482 63.200 0.063 0.000 0.394 349 S HN 0.603 nan 8.310 nan 0.000 0.800 350 P HA 0.020 nan 4.420 nan 0.000 0.242 350 P C 0.134 177.454 177.300 0.034 0.000 1.198 350 P CA 0.761 63.893 63.100 0.053 0.000 0.756 350 P CB 0.065 31.785 31.700 0.034 0.000 0.911 351 D N -0.809 119.610 120.400 0.031 0.000 2.417 351 D HA 0.084 4.725 4.640 0.000 0.000 0.207 351 D C 0.318 176.632 176.300 0.025 0.000 1.075 351 D CA 0.290 54.302 54.000 0.020 0.000 0.851 351 D CB 1.161 41.970 40.800 0.015 0.000 0.976 351 D HN 0.078 nan 8.370 nan 0.000 0.505 352 V N 2.232 122.168 119.914 0.036 0.000 2.370 352 V HA 0.190 4.310 4.120 0.000 0.000 0.283 352 V C 0.100 176.221 176.094 0.044 0.000 1.023 352 V CA -1.038 61.283 62.300 0.035 0.000 0.857 352 V CB 1.504 33.348 31.823 0.034 0.000 0.985 352 V HN -0.053 nan 8.190 nan 0.000 0.443 353 N N 4.039 122.760 118.700 0.036 0.000 2.401 353 N HA 0.157 4.897 4.740 0.000 0.000 0.255 353 N C 0.508 176.036 175.510 0.031 0.000 1.110 353 N CA -0.208 52.866 53.050 0.040 0.000 0.949 353 N CB 1.631 40.135 38.487 0.027 0.000 1.110 353 N HN 0.561 nan 8.380 nan 0.000 0.490 354 V N 1.322 121.258 119.914 0.037 0.000 3.621 354 V HA 0.520 4.640 4.120 0.000 0.000 0.285 354 V C 0.746 176.847 176.094 0.011 0.000 1.346 354 V CA -0.234 62.082 62.300 0.026 0.000 1.104 354 V CB -0.804 31.041 31.823 0.037 0.000 0.913 354 V HN 0.599 nan 8.190 nan 0.000 0.432 355 A N 1.497 124.320 122.820 0.005 0.000 2.409 355 A HA 0.764 5.084 4.320 0.000 0.000 0.262 355 A C -0.114 177.451 177.584 -0.032 0.000 1.113 355 A CA -0.167 51.858 52.037 -0.021 0.000 0.790 355 A CB 0.136 19.121 19.000 -0.026 0.000 1.046 355 A HN 0.560 nan 8.150 nan 0.000 0.496 356 M N 3.994 123.567 119.600 -0.046 0.000 2.018 356 M HA 0.291 4.771 4.480 0.000 0.000 0.311 356 M C -0.960 175.298 176.300 -0.070 0.000 0.928 356 M CA 0.060 55.331 55.300 -0.048 0.000 0.911 356 M CB 1.146 33.726 32.600 -0.033 0.000 1.447 356 M HN 0.533 nan 8.290 nan 0.000 0.407 357 L N 3.600 124.776 121.223 -0.079 0.000 2.416 357 L HA 0.178 4.518 4.340 0.000 0.000 0.272 357 L C 1.093 177.904 176.870 -0.097 0.000 1.161 357 L CA -0.368 54.413 54.840 -0.099 0.000 0.845 357 L CB 0.759 42.757 42.059 -0.102 0.000 1.119 357 L HN 0.734 nan 8.230 nan 0.000 0.464 358 I N 0.721 121.234 120.570 -0.096 0.000 2.703 358 I HA -0.038 4.133 4.170 0.000 0.000 0.259 358 I C 1.173 177.244 176.117 -0.077 0.000 1.151 358 I CA 0.789 62.042 61.300 -0.079 0.000 1.470 358 I CB -0.446 37.538 38.000 -0.026 0.000 1.112 358 I HN 0.547 nan 8.210 nan 0.000 0.437 359 T N 5.047 119.557 114.554 -0.073 0.000 2.775 359 T HA 0.078 4.428 4.350 0.000 0.000 0.281 359 T C -1.018 173.641 174.700 -0.068 0.000 0.908 359 T CA -0.961 61.109 62.100 -0.049 0.000 1.123 359 T CB 0.842 69.666 68.868 -0.074 0.000 0.879 359 T HN 0.192 nan 8.240 nan 0.000 0.547 360 P HA -0.172 nan 4.420 nan 0.000 0.216 360 P C 0.432 177.695 177.300 -0.062 0.000 1.157 360 P CA 1.420 64.482 63.100 -0.062 0.000 0.880 360 P CB 0.273 31.950 31.700 -0.040 0.000 0.791 361 N N -0.509 118.153 118.700 -0.063 0.000 2.640 361 N HA 0.238 4.978 4.740 0.000 0.000 0.262 361 N C -2.859 172.570 175.510 -0.134 0.000 1.174 361 N CA -2.248 50.740 53.050 -0.103 0.000 0.791 361 N CB 0.841 39.266 38.487 -0.104 0.000 1.279 361 N HN -0.063 nan 8.380 nan 0.000 0.535 362 P HA 0.158 nan 4.420 nan 0.000 0.270 362 P C -0.810 176.380 177.300 -0.183 0.000 1.242 362 P CA 0.123 63.141 63.100 -0.137 0.000 0.768 362 P CB 0.666 32.277 31.700 -0.148 0.000 0.820 363 T N 1.198 115.656 114.554 -0.160 0.000 2.864 363 T HA 0.539 4.889 4.350 0.000 0.000 0.299 363 T C -0.488 174.173 174.700 -0.066 0.000 1.166 363 T CA -0.877 61.105 62.100 -0.196 0.000 1.007 363 T CB 1.266 69.892 68.868 -0.403 0.000 1.219 363 T HN 0.109 nan 8.240 nan 0.000 0.506 364 I N 2.465 123.008 120.570 -0.046 0.000 2.330 364 I HA 0.444 4.614 4.170 0.000 0.000 0.289 364 I C 0.314 176.485 176.117 0.089 0.000 1.001 364 I CA -0.531 60.784 61.300 0.025 0.000 1.193 364 I CB 1.352 39.329 38.000 -0.039 0.000 1.345 364 I HN 0.740 nan 8.210 nan 0.000 0.461 365 E N 4.658 124.930 120.200 0.119 0.000 2.601 365 E HA 0.359 4.709 4.350 0.000 0.000 0.250 365 E C 0.531 177.202 176.600 0.118 0.000 1.099 365 E CA -0.488 56.002 56.400 0.151 0.000 0.968 365 E CB 0.883 30.687 29.700 0.174 0.000 1.290 365 E HN 0.428 nan 8.360 nan 0.000 0.505 366 N N 0.523 119.284 118.700 0.102 0.000 2.336 366 N HA -0.091 4.649 4.740 0.000 0.000 0.177 366 N C 1.256 176.808 175.510 0.071 0.000 1.018 366 N CA 0.425 53.521 53.050 0.077 0.000 0.878 366 N CB 0.094 38.614 38.487 0.054 0.000 0.997 366 N HN 0.403 nan 8.380 nan 0.000 0.433 367 N N 0.621 119.366 118.700 0.075 0.000 2.354 367 N HA 0.004 4.744 4.740 0.000 0.000 0.179 367 N C 0.907 176.450 175.510 0.056 0.000 1.021 367 N CA 1.201 54.286 53.050 0.059 0.000 0.887 367 N CB 0.495 39.015 38.487 0.054 0.000 0.974 367 N HN 0.201 nan 8.380 nan 0.000 0.437 368 G N -1.302 107.540 108.800 0.070 0.000 2.586 368 G HA2 0.445 4.405 3.960 0.000 0.000 0.105 368 G HA3 0.445 4.405 3.960 0.000 0.000 0.105 368 G C -0.349 174.601 174.900 0.085 0.000 1.129 368 G CA 0.363 45.504 45.100 0.068 0.000 1.127 368 G HN 0.701 nan 8.290 nan 0.000 0.532 369 G N -2.041 106.806 108.800 0.080 0.000 2.610 369 G HA2 0.488 4.448 3.960 0.000 0.000 0.304 369 G HA3 0.488 4.448 3.960 0.000 0.000 0.304 369 G C 1.401 176.370 174.900 0.115 0.000 1.309 369 G CA 1.284 46.439 45.100 0.090 0.000 0.906 369 G HN 2.821 nan 8.290 nan 0.000 0.521 370 G N -1.931 106.933 108.800 0.106 0.000 2.195 370 G HA2 0.124 4.084 3.960 0.000 0.000 0.224 370 G HA3 0.124 4.084 3.960 0.000 0.000 0.224 370 G C 0.477 175.451 174.900 0.124 0.000 0.990 370 G CA 0.668 45.834 45.100 0.110 0.000 0.639 370 G HN 2.039 nan 8.290 nan 0.000 0.514 371 F N 1.876 121.825 119.950 -0.002 0.000 2.384 371 F HA 0.757 5.284 4.527 0.000 0.000 0.338 371 F C 0.213 175.994 175.800 -0.032 0.000 1.103 371 F CA -1.035 56.960 58.000 -0.009 0.000 1.157 371 F CB 0.584 39.577 39.000 -0.011 0.000 1.167 371 F HN 0.064 nan 8.300 nan 0.000 0.529 372 I N 5.017 125.032 120.570 -0.926 0.000 2.571 372 I HA 0.288 4.459 4.170 0.000 0.000 0.289 372 I C -1.153 174.456 176.117 -0.847 0.000 1.115 372 I CA -0.680 60.219 61.300 -0.668 0.000 1.045 372 I CB 2.179 39.966 38.000 -0.354 0.000 1.238 372 I HN 0.551 nan 8.210 nan 0.000 0.424 373 E N 7.567 127.437 120.200 -0.550 0.000 2.222 373 E HA 0.822 5.172 4.350 0.000 0.000 0.267 373 E C -1.304 175.156 176.600 -0.232 0.000 0.884 373 E CA -0.722 55.456 56.400 -0.369 0.000 0.764 373 E CB 2.187 31.798 29.700 -0.148 0.000 1.169 373 E HN 0.631 nan 8.360 nan 0.000 0.413 374 M N 0.727 120.192 119.600 -0.225 0.000 2.773 374 M HA 0.418 4.898 4.480 0.000 0.000 0.270 374 M C -1.687 174.515 176.300 -0.163 0.000 1.238 374 M CA -0.954 54.242 55.300 -0.173 0.000 0.832 374 M CB 2.081 34.572 32.600 -0.182 0.000 1.672 374 M HN 0.241 nan 8.290 nan 0.000 0.480 375 Q N 1.128 120.863 119.800 -0.108 0.000 2.266 375 Q HA 0.860 5.200 4.340 0.000 0.000 0.261 375 Q C -1.568 174.393 176.000 -0.065 0.000 0.985 375 Q CA -0.832 54.926 55.803 -0.076 0.000 0.873 375 Q CB 2.931 31.649 28.738 -0.033 0.000 1.306 375 Q HN 0.638 nan 8.270 nan 0.000 0.447 376 L N 1.767 122.969 121.223 -0.036 0.000 2.393 376 L HA 0.585 4.925 4.340 0.000 0.000 0.260 376 L C -2.404 174.482 176.870 0.027 0.000 1.002 376 L CA -2.393 52.449 54.840 0.003 0.000 0.818 376 L CB 2.137 44.218 42.059 0.036 0.000 1.369 376 L HN 0.407 nan 8.230 nan 0.000 0.412 377 P HA 0.136 nan 4.420 nan 0.000 0.269 377 P C -2.553 174.742 177.300 -0.009 0.000 1.215 377 P CA -0.886 62.222 63.100 0.013 0.000 0.780 377 P CB -0.167 31.547 31.700 0.022 0.000 0.898 378 P HA 0.252 nan 4.420 nan 0.000 0.272 378 P C 0.329 177.549 177.300 -0.132 0.000 1.223 378 P CA 0.557 63.582 63.100 -0.126 0.000 0.784 378 P CB 0.581 32.219 31.700 -0.102 0.000 0.923 379 G N 1.713 110.329 108.800 -0.306 0.000 2.384 379 G HA2 -0.102 3.858 3.960 0.000 0.000 0.204 379 G HA3 -0.102 3.858 3.960 0.000 0.000 0.204 379 G C -1.578 173.331 174.900 0.014 0.000 1.237 379 G CA -0.627 44.418 45.100 -0.091 0.000 1.060 379 G HN 0.516 nan 8.290 nan 0.000 0.514 380 D N 2.017 122.537 120.400 0.200 0.000 2.249 380 D HA 0.496 5.136 4.640 0.000 0.000 0.246 380 D C 0.021 176.436 176.300 0.192 0.000 1.114 380 D CA -0.048 54.094 54.000 0.237 0.000 0.854 380 D CB 0.814 41.747 40.800 0.221 0.000 1.132 380 D HN 0.405 nan 8.370 nan 0.000 0.461 381 N N 1.554 120.359 118.700 0.175 0.000 2.509 381 N HA 0.551 5.291 4.740 0.000 0.000 0.280 381 N C -0.584 174.988 175.510 0.104 0.000 1.306 381 N CA -0.587 52.551 53.050 0.147 0.000 0.782 381 N CB 2.354 40.943 38.487 0.169 0.000 1.493 381 N HN 0.264 nan 8.380 nan 0.000 0.498 382 I N 1.632 122.204 120.570 0.003 0.000 2.468 382 I HA 0.397 4.568 4.170 0.000 0.000 0.285 382 I C -0.422 175.513 176.117 -0.303 0.000 1.039 382 I CA -0.523 60.675 61.300 -0.171 0.000 1.074 382 I CB 1.802 39.618 38.000 -0.308 0.000 1.228 382 I HN 0.268 nan 8.210 nan 0.000 0.436 383 I N 5.898 126.346 120.570 -0.204 0.000 2.396 383 I HA 0.259 4.429 4.170 0.000 0.000 0.292 383 I C -1.072 174.923 176.117 -0.203 0.000 0.999 383 I CA -0.443 60.784 61.300 -0.121 0.000 1.310 383 I CB 0.759 38.768 38.000 0.015 0.000 1.404 383 I HN 0.376 nan 8.210 nan 0.000 0.496 384 Y N 4.610 124.971 120.300 0.101 0.000 2.326 384 Y HA 0.404 4.954 4.550 0.000 0.000 0.329 384 Y C -0.268 175.603 175.900 -0.048 0.000 0.973 384 Y CA -0.847 57.288 58.100 0.057 0.000 1.162 384 Y CB 1.834 40.311 38.460 0.029 0.000 1.147 384 Y HN 0.140 nan 8.280 nan 0.000 0.456 385 V N 4.468 124.381 119.914 -0.002 0.000 2.239 385 V HA 0.595 4.715 4.120 0.000 0.000 0.267 385 V C 0.714 176.648 176.094 -0.266 0.000 1.056 385 V CA 0.305 62.416 62.300 -0.316 0.000 0.830 385 V CB 0.201 31.617 31.823 -0.678 0.000 1.090 385 V HN 1.129 nan 8.190 nan 0.000 0.459 386 G N 4.678 113.427 108.800 -0.084 0.000 2.559 386 G HA2 -0.254 3.707 3.960 0.000 0.000 0.282 386 G HA3 -0.254 3.707 3.960 0.000 0.000 0.282 386 G C 0.572 175.518 174.900 0.077 0.000 1.177 386 G CA 0.543 45.682 45.100 0.066 0.000 0.960 386 G HN 0.536 nan 8.290 nan 0.000 0.540 387 E N 0.017 120.287 120.200 0.117 0.000 2.476 387 E HA 0.266 4.616 4.350 0.000 0.000 0.199 387 E C 0.715 177.414 176.600 0.165 0.000 1.021 387 E CA -0.381 56.081 56.400 0.104 0.000 0.907 387 E CB 0.490 30.236 29.700 0.076 0.000 0.974 387 E HN 0.336 nan 8.360 nan 0.000 0.489 388 L N 2.113 123.406 121.223 0.116 0.000 2.410 388 L HA 0.100 4.441 4.340 0.000 0.000 0.273 388 L C -0.023 176.977 176.870 0.217 0.000 1.152 388 L CA 0.186 55.061 54.840 0.058 0.000 0.855 388 L CB 0.793 42.702 42.059 -0.249 0.000 1.129 388 L HN -0.085 nan 8.230 nan 0.000 0.463 389 S N 4.310 120.223 115.700 0.354 0.000 2.709 389 S HA 0.746 5.216 4.470 0.000 0.000 0.302 389 S C -0.896 173.998 174.600 0.490 0.000 1.127 389 S CA -0.634 57.768 58.200 0.335 0.000 0.905 389 S CB 1.706 65.028 63.200 0.203 0.000 1.151 389 S HN 0.932 nan 8.310 nan 0.000 0.510 390 H N 0.303 119.447 119.070 0.124 0.000 3.139 390 H HA 0.241 4.797 4.556 0.000 0.000 0.325 390 H C -1.560 173.737 175.328 -0.051 0.000 1.146 390 H CA -0.254 55.802 56.048 0.013 0.000 1.351 390 H CB 1.519 31.143 29.762 -0.231 0.000 2.005 390 H HN 0.884 nan 8.280 nan 0.000 0.517 391 Q N 2.674 122.505 119.800 0.051 0.000 2.306 391 Q HA 0.213 4.553 4.340 0.000 0.000 0.241 391 Q C -0.423 175.784 176.000 0.345 0.000 0.948 391 Q CA -0.322 55.560 55.803 0.131 0.000 0.886 391 Q CB 2.193 30.948 28.738 0.028 0.000 1.227 391 Q HN 0.497 nan 8.270 nan 0.000 0.457 392 W N 3.140 124.482 121.300 0.070 0.000 3.259 392 W HA 0.363 5.023 4.660 0.000 0.000 0.331 392 W C -2.459 174.124 176.519 0.107 0.000 1.144 392 W CA -0.853 56.525 57.345 0.056 0.000 1.227 392 W CB 1.211 30.651 29.460 -0.034 0.000 1.371 392 W HN 0.621 nan 8.180 nan 0.000 0.491 393 F N 5.878 125.196 119.950 -1.055 0.000 2.415 393 F HA 0.363 4.890 4.527 0.000 0.000 0.348 393 F C -0.312 174.939 175.800 -0.915 0.000 1.119 393 F CA -0.379 57.184 58.000 -0.728 0.000 1.069 393 F CB 1.444 40.146 39.000 -0.495 0.000 1.124 393 F HN 0.331 nan 8.300 nan 0.000 0.472 394 Q N 6.430 125.580 119.800 -1.083 0.000 2.347 394 Q HA 0.259 4.599 4.340 0.000 0.000 0.262 394 Q C -0.923 174.544 176.000 -0.889 0.000 0.980 394 Q CA -0.687 54.754 55.803 -0.604 0.000 0.867 394 Q CB 0.888 29.567 28.738 -0.098 0.000 1.242 394 Q HN 0.668 nan 8.270 nan 0.000 0.453 395 K N 1.667 121.722 120.400 -0.576 0.000 2.319 395 K HA 0.556 4.877 4.320 0.000 0.000 0.265 395 K C 0.398 176.885 176.600 -0.188 0.000 1.000 395 K CA -0.303 55.777 56.287 -0.346 0.000 0.943 395 K CB 0.517 32.956 32.500 -0.102 0.000 0.950 395 K HN 0.573 nan 8.250 nan 0.000 0.485 396 G N 1.119 109.852 108.800 -0.111 0.000 2.653 396 G HA2 0.137 4.097 3.960 0.000 0.000 0.265 396 G HA3 0.137 4.097 3.960 0.000 0.000 0.265 396 G C -0.734 174.153 174.900 -0.022 0.000 1.237 396 G CA -0.963 44.104 45.100 -0.055 0.000 0.946 396 G HN 0.625 nan 8.290 nan 0.000 0.522 397 S N -1.016 114.681 115.700 -0.004 0.000 2.580 397 S HA 0.539 5.009 4.470 0.000 0.000 0.274 397 S C 0.239 174.843 174.600 0.007 0.000 1.329 397 S CA -0.253 57.955 58.200 0.014 0.000 1.036 397 S CB 1.384 64.602 63.200 0.030 0.000 0.919 397 S HN 0.810 nan 8.310 nan 0.000 0.515 398 S N 0.633 116.338 115.700 0.008 0.000 2.556 398 S HA 0.443 4.913 4.470 0.000 0.000 0.271 398 S C 0.345 174.928 174.600 -0.028 0.000 1.135 398 S CA -0.869 57.321 58.200 -0.016 0.000 0.858 398 S CB 0.743 63.930 63.200 -0.022 0.000 1.114 398 S HN 0.721 nan 8.310 nan 0.000 0.468 399 I N 0.912 121.433 120.570 -0.081 0.000 3.728 399 I HA 0.656 4.826 4.170 0.000 0.000 0.307 399 I C 0.849 176.904 176.117 -0.104 0.000 1.276 399 I CA 0.291 61.517 61.300 -0.123 0.000 1.285 399 I CB -0.352 37.463 38.000 -0.308 0.000 1.038 399 I HN 0.897 nan 8.210 nan 0.000 0.445 400 G N 1.269 109.972 108.800 -0.162 0.000 2.354 400 G HA2 0.019 3.979 3.960 0.000 0.000 0.582 400 G HA3 0.019 3.979 3.960 0.000 0.000 0.582 400 G C -0.810 174.002 174.900 -0.147 0.000 1.316 400 G CA -0.990 43.871 45.100 -0.398 0.000 0.995 400 G HN 0.275 nan 8.290 nan 0.000 0.573 401 R N 0.000 120.427 120.500 -0.121 0.000 2.786 401 R HA 0.000 4.340 4.340 0.000 0.000 0.208 401 R CA 0.000 56.160 56.100 0.100 0.000 0.921 401 R CB 0.000 30.327 30.300 0.046 0.000 0.687 401 R HN 0.000 nan 8.270 nan 0.000 0.535