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 2b53_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.152 55.300 -0.247 0.000 0.988 1 M CB 0.000 32.419 32.600 -0.302 0.000 1.302 2 E N 0.665 120.838 120.200 -0.044 0.000 2.318 2 E HA 0.076 4.426 4.350 0.000 0.000 0.193 2 E C -0.128 176.384 176.600 -0.147 0.000 0.998 2 E CA 1.071 57.431 56.400 -0.068 0.000 0.859 2 E CB -0.122 29.536 29.700 -0.070 0.000 0.812 2 E HN 0.792 nan 8.360 nan 0.000 0.492 3 N N 0.150 118.678 118.700 -0.287 0.000 2.362 3 N HA 0.135 4.875 4.740 0.000 0.000 0.204 3 N C -1.261 173.709 175.510 -0.901 0.000 1.166 3 N CA 0.210 52.914 53.050 -0.577 0.000 0.831 3 N CB 0.078 38.141 38.487 -0.706 0.000 1.008 3 N HN 0.094 nan 8.380 nan 0.000 0.472 4 F N 0.735 120.627 119.950 -0.097 0.000 2.513 4 F HA 0.238 4.765 4.527 0.000 0.000 0.358 4 F C 0.229 175.983 175.800 -0.077 0.000 1.118 4 F CA -1.107 56.842 58.000 -0.085 0.000 1.037 4 F CB 1.112 40.051 39.000 -0.102 0.000 1.276 4 F HN -0.080 nan 8.300 nan 0.000 0.446 5 Q N 5.021 124.855 119.800 0.056 0.000 2.244 5 Q HA 0.066 4.406 4.340 0.000 0.000 0.276 5 Q C -0.489 175.551 176.000 0.067 0.000 1.122 5 Q CA 0.116 55.942 55.803 0.038 0.000 0.920 5 Q CB 0.558 29.300 28.738 0.008 0.000 1.186 5 Q HN 0.540 nan 8.270 nan 0.000 0.393 6 K N 3.553 123.970 120.400 0.027 0.000 2.349 6 K HA 0.082 4.402 4.320 0.000 0.000 0.289 6 K C 0.561 177.210 176.600 0.082 0.000 1.064 6 K CA -0.482 55.819 56.287 0.022 0.000 0.947 6 K CB 1.214 33.602 32.500 -0.187 0.000 1.007 6 K HN 0.450 nan 8.250 nan 0.000 0.478 7 V N 2.018 122.005 119.914 0.122 0.000 2.341 7 V HA -0.029 4.092 4.120 0.000 0.000 0.240 7 V C 0.602 176.776 176.094 0.133 0.000 1.035 7 V CA 0.955 63.307 62.300 0.086 0.000 1.033 7 V CB -0.069 31.759 31.823 0.008 0.000 0.678 7 V HN 0.807 nan 8.190 nan 0.000 0.464 8 E N 0.107 120.413 120.200 0.176 0.000 2.343 8 E HA 0.276 4.626 4.350 0.000 0.000 0.278 8 E C -1.145 175.444 176.600 -0.018 0.000 0.910 8 E CA -0.689 55.775 56.400 0.108 0.000 0.757 8 E CB 2.106 31.831 29.700 0.041 0.000 1.218 8 E HN 0.192 nan 8.360 nan 0.000 0.435 9 K N 4.373 124.606 120.400 -0.278 0.000 2.298 9 K HA 0.218 4.538 4.320 0.000 0.000 0.280 9 K C 0.705 177.130 176.600 -0.292 0.000 1.032 9 K CA -0.024 55.833 56.287 -0.718 0.000 0.958 9 K CB 0.376 32.458 32.500 -0.698 0.000 0.978 9 K HN 0.580 nan 8.250 nan 0.000 0.472 10 I N 0.115 120.539 120.570 -0.244 0.000 3.994 10 I HA 0.439 4.609 4.170 0.000 0.000 0.323 10 I C 0.147 176.218 176.117 -0.077 0.000 1.501 10 I CA -0.623 60.629 61.300 -0.080 0.000 1.112 10 I CB 0.909 38.935 38.000 0.043 0.000 1.254 10 I HN 0.682 nan 8.210 nan 0.000 0.495 11 G N 1.001 109.729 108.800 -0.122 0.000 2.339 11 G HA2 0.190 4.150 3.960 0.000 0.000 0.302 11 G HA3 0.190 4.150 3.960 0.000 0.000 0.302 11 G C -1.949 172.937 174.900 -0.024 0.000 1.425 11 G CA -0.707 44.353 45.100 -0.065 0.000 0.899 11 G HN 0.041 nan 8.290 nan 0.000 0.619 12 E N 0.206 120.413 120.200 0.010 0.000 2.113 12 E HA 0.555 4.905 4.350 0.000 0.000 0.273 12 E C 0.735 177.392 176.600 0.096 0.000 0.924 12 E CA -0.112 56.353 56.400 0.107 0.000 0.764 12 E CB 1.606 31.300 29.700 -0.010 0.000 1.104 12 E HN 0.817 nan 8.360 nan 0.000 0.406 13 G N 1.199 110.099 108.800 0.166 0.000 2.510 13 G HA2 0.167 4.127 3.960 0.000 0.000 0.280 13 G HA3 0.167 4.127 3.960 0.000 0.000 0.280 13 G C 0.746 175.664 174.900 0.030 0.000 1.386 13 G CA -0.194 44.928 45.100 0.038 0.000 1.047 13 G HN 0.350 nan 8.290 nan 0.000 0.527 14 T N -0.737 113.680 114.554 -0.228 0.000 3.014 14 T HA 0.015 4.365 4.350 0.000 0.000 0.263 14 T C 1.702 176.073 174.700 -0.550 0.000 1.078 14 T CA 1.252 63.081 62.100 -0.452 0.000 1.135 14 T CB -0.186 68.211 68.868 -0.784 0.000 0.895 14 T HN 0.423 nan 8.240 nan 0.000 0.480 15 Y N 0.904 121.137 120.300 -0.112 0.000 2.522 15 Y HA 0.523 5.073 4.550 0.000 0.000 0.277 15 Y C 1.495 177.008 175.900 -0.644 0.000 1.104 15 Y CA -0.428 57.458 58.100 -0.356 0.000 1.260 15 Y CB 0.314 38.456 38.460 -0.529 0.000 1.151 15 Y HN 0.240 nan 8.280 nan 0.000 0.539 16 G N -0.675 107.766 108.800 -0.597 0.000 2.559 16 G HA2 0.450 4.410 3.960 0.000 0.000 0.291 16 G HA3 0.450 4.410 3.960 0.000 0.000 0.291 16 G C -1.285 173.328 174.900 -0.478 0.000 1.424 16 G CA -0.450 44.066 45.100 -0.975 0.000 0.786 16 G HN 0.083 nan 8.290 nan 0.000 0.485 17 V N -1.562 118.210 119.914 -0.237 0.000 3.096 17 V HA 0.680 4.800 4.120 0.000 0.000 0.306 17 V C 0.161 176.296 176.094 0.069 0.000 1.088 17 V CA -0.554 61.778 62.300 0.054 0.000 1.129 17 V CB 1.219 33.125 31.823 0.138 0.000 1.014 17 V HN 0.701 nan 8.190 nan 0.000 0.486 18 V N 3.992 123.933 119.914 0.045 0.000 2.409 18 V HA 0.466 4.586 4.120 0.000 0.000 0.291 18 V C -0.732 175.358 176.094 -0.006 0.000 1.020 18 V CA -0.375 61.977 62.300 0.087 0.000 0.848 18 V CB 1.022 32.874 31.823 0.049 0.000 0.990 18 V HN 0.848 nan 8.190 nan 0.000 0.430 19 Y N 2.642 122.986 120.300 0.073 0.000 2.420 19 Y HA 0.440 4.990 4.550 0.000 0.000 0.334 19 Y C 0.541 176.486 175.900 0.074 0.000 1.094 19 Y CA -0.577 57.563 58.100 0.067 0.000 1.126 19 Y CB 1.625 40.115 38.460 0.050 0.000 1.217 19 Y HN 0.487 nan 8.280 nan 0.000 0.462 20 K N 2.215 122.720 120.400 0.176 0.000 2.322 20 K HA 0.656 4.976 4.320 0.000 0.000 0.283 20 K C -1.035 175.600 176.600 0.058 0.000 1.042 20 K CA -0.090 56.215 56.287 0.029 0.000 0.958 20 K CB 0.333 32.743 32.500 -0.149 0.000 0.984 20 K HN 0.788 nan 8.250 nan 0.000 0.473 21 A N 4.433 127.251 122.820 -0.003 0.000 2.566 21 A HA 0.569 4.889 4.320 0.000 0.000 0.292 21 A C -1.283 176.333 177.584 0.054 0.000 1.112 21 A CA -0.997 51.082 52.037 0.069 0.000 0.707 21 A CB 1.312 20.396 19.000 0.141 0.000 1.302 21 A HN 0.819 nan 8.150 nan 0.000 0.409 22 R N 1.527 122.083 120.500 0.094 0.000 2.338 22 R HA 0.310 4.650 4.340 0.000 0.000 0.317 22 R C -0.688 175.683 176.300 0.118 0.000 0.968 22 R CA -0.884 55.259 56.100 0.071 0.000 0.849 22 R CB 1.259 31.561 30.300 0.004 0.000 1.128 22 R HN 0.697 nan 8.270 nan 0.000 0.448 23 N N 2.922 121.685 118.700 0.106 0.000 2.406 23 N HA -0.031 4.710 4.740 0.000 0.000 0.265 23 N C 0.069 175.450 175.510 -0.215 0.000 1.203 23 N CA 0.332 53.292 53.050 -0.150 0.000 0.945 23 N CB 0.781 39.273 38.487 0.008 0.000 1.165 23 N HN 0.511 nan 8.380 nan 0.000 0.485 24 K N 2.865 123.071 120.400 -0.324 0.000 2.525 24 K HA -0.027 4.293 4.320 0.000 0.000 0.192 24 K C 1.260 177.750 176.600 -0.183 0.000 1.029 24 K CA 0.070 56.235 56.287 -0.204 0.000 1.029 24 K CB 0.390 32.778 32.500 -0.187 0.000 0.814 24 K HN 0.352 nan 8.250 nan 0.000 0.503 25 L N 0.855 121.940 121.223 -0.230 0.000 2.007 25 L HA -0.141 4.199 4.340 0.000 0.000 0.205 25 L C 2.460 179.270 176.870 -0.100 0.000 1.073 25 L CA 1.987 56.732 54.840 -0.159 0.000 0.744 25 L CB -0.562 41.391 42.059 -0.178 0.000 0.898 25 L HN 0.259 nan 8.230 nan 0.000 0.435 26 T N -5.039 109.461 114.554 -0.090 0.000 3.014 26 T HA 0.298 4.648 4.350 0.000 0.000 0.250 26 T C 1.459 176.141 174.700 -0.029 0.000 1.060 26 T CA 0.427 62.502 62.100 -0.043 0.000 1.040 26 T CB 0.293 69.151 68.868 -0.017 0.000 0.971 26 T HN 0.450 nan 8.240 nan 0.000 0.497 27 G N 1.116 109.892 108.800 -0.041 0.000 2.184 27 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 27 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 27 G C -0.094 174.806 174.900 -0.001 0.000 0.975 27 G CA 0.335 45.421 45.100 -0.023 0.000 0.642 27 G HN 0.824 nan 8.290 nan 0.000 0.536 28 E N 0.108 120.318 120.200 0.016 0.000 2.349 28 E HA 0.561 4.911 4.350 0.000 0.000 0.265 28 E C 0.660 177.286 176.600 0.044 0.000 1.064 28 E CA -0.428 55.997 56.400 0.042 0.000 0.886 28 E CB 1.168 30.909 29.700 0.068 0.000 1.036 28 E HN 0.316 nan 8.360 nan 0.000 0.413 29 V N 3.474 123.400 119.914 0.020 0.000 2.686 29 V HA 0.496 4.616 4.120 0.000 0.000 0.295 29 V C -0.097 176.007 176.094 0.017 0.000 1.057 29 V CA -0.416 61.852 62.300 -0.052 0.000 1.012 29 V CB 1.364 33.092 31.823 -0.159 0.000 1.006 29 V HN 0.532 nan 8.190 nan 0.000 0.477 30 V N 2.052 121.952 119.914 -0.023 0.000 3.147 30 V HA 0.738 4.858 4.120 0.000 0.000 0.299 30 V C -0.554 175.640 176.094 0.167 0.000 1.302 30 V CA -0.501 61.878 62.300 0.131 0.000 1.015 30 V CB 2.425 34.331 31.823 0.138 0.000 1.086 30 V HN 1.041 nan 8.190 nan 0.000 0.437 31 A N 3.265 126.266 122.820 0.303 0.000 2.288 31 A HA 0.848 5.168 4.320 0.000 0.000 0.320 31 A C -1.254 176.486 177.584 0.259 0.000 1.217 31 A CA -0.368 51.868 52.037 0.331 0.000 0.840 31 A CB 1.001 20.222 19.000 0.368 0.000 1.179 31 A HN 0.880 nan 8.150 nan 0.000 0.504 32 L N 2.511 123.849 121.223 0.192 0.000 2.294 32 L HA 0.495 4.835 4.340 0.000 0.000 0.283 32 L C -0.009 176.985 176.870 0.207 0.000 1.015 32 L CA -0.203 54.701 54.840 0.106 0.000 0.831 32 L CB 1.006 43.052 42.059 -0.023 0.000 1.217 32 L HN 0.675 nan 8.230 nan 0.000 0.420 33 K N 4.460 125.007 120.400 0.246 0.000 2.201 33 K HA 0.375 4.695 4.320 0.000 0.000 0.278 33 K C -0.767 175.887 176.600 0.091 0.000 1.027 33 K CA -0.520 55.889 56.287 0.204 0.000 0.909 33 K CB 0.761 33.454 32.500 0.322 0.000 1.062 33 K HN 0.572 nan 8.250 nan 0.000 0.465 34 K N 6.162 126.558 120.400 -0.006 0.000 2.507 34 K HA 0.311 4.631 4.320 0.000 0.000 0.253 34 K C -1.175 175.252 176.600 -0.288 0.000 0.969 34 K CA -0.483 55.691 56.287 -0.189 0.000 0.908 34 K CB 0.663 33.082 32.500 -0.135 0.000 1.127 34 K HN 0.576 nan 8.250 nan 0.000 0.437 35 I N 4.997 125.371 120.570 -0.327 0.000 2.377 35 I HA 0.380 4.551 4.170 0.000 0.000 0.293 35 I C 0.217 176.138 176.117 -0.326 0.000 0.987 35 I CA -0.744 60.346 61.300 -0.349 0.000 1.185 35 I CB 1.452 39.232 38.000 -0.366 0.000 1.341 35 I HN 0.791 nan 8.210 nan 0.000 0.455 42 E N -0.027 120.183 120.200 0.016 0.000 2.442 42 E HA 0.432 4.782 4.350 0.000 0.000 0.262 42 E C -0.230 176.388 176.600 0.031 0.000 1.004 42 E CA 0.234 56.655 56.400 0.035 0.000 0.928 42 E CB 0.215 29.934 29.700 0.031 0.000 0.937 42 E HN 0.761 nan 8.360 nan 0.000 0.446 43 G N 3.061 111.887 108.800 0.043 0.000 2.574 43 G HA2 0.406 4.366 3.960 0.000 0.000 0.306 43 G HA3 0.406 4.366 3.960 0.000 0.000 0.306 43 G C -0.544 174.401 174.900 0.076 0.000 1.334 43 G CA -0.521 44.622 45.100 0.070 0.000 0.954 43 G HN 0.515 nan 8.290 nan 0.000 0.500 44 V N 1.680 121.652 119.914 0.098 0.000 2.530 44 V HA 0.653 4.773 4.120 0.000 0.000 0.282 44 V C -1.852 174.233 176.094 -0.014 0.000 1.048 44 V CA -1.962 60.325 62.300 -0.022 0.000 0.997 44 V CB 1.184 32.889 31.823 -0.197 0.000 0.987 44 V HN 0.574 nan 8.190 nan 0.000 0.477 45 P HA 0.238 nan 4.420 nan 0.000 0.276 45 P C 0.952 178.240 177.300 -0.019 0.000 1.230 45 P CA -0.023 63.081 63.100 0.005 0.000 0.776 45 P CB 1.568 33.274 31.700 0.010 0.000 0.888 46 S N 2.759 118.461 115.700 0.004 0.000 2.426 46 S HA -0.290 4.180 4.470 0.000 0.000 0.259 46 S C 1.944 176.528 174.600 -0.027 0.000 1.096 46 S CA 2.885 61.086 58.200 0.002 0.000 1.219 46 S CB -1.761 61.445 63.200 0.011 0.000 1.124 46 S HN 0.815 nan 8.310 nan 0.000 0.436 47 T N 1.268 115.802 114.554 -0.034 0.000 2.720 47 T HA -0.081 4.269 4.350 0.000 0.000 0.268 47 T C 1.910 176.546 174.700 -0.107 0.000 1.037 47 T CA 1.503 63.568 62.100 -0.058 0.000 1.144 47 T CB -0.856 67.984 68.868 -0.048 0.000 0.864 47 T HN 0.498 nan 8.240 nan 0.000 0.444 48 A N 2.363 125.107 122.820 -0.126 0.000 1.873 48 A HA -0.032 4.288 4.320 0.000 0.000 0.218 48 A C 2.439 179.892 177.584 -0.218 0.000 1.193 48 A CA 1.732 53.628 52.037 -0.235 0.000 0.629 48 A CB -0.850 18.045 19.000 -0.175 0.000 0.826 48 A HN 0.469 nan 8.150 nan 0.000 0.447 49 I N -0.372 120.118 120.570 -0.134 0.000 2.091 49 I HA -0.262 3.908 4.170 0.000 0.000 0.239 49 I C 2.590 178.664 176.117 -0.071 0.000 1.061 49 I CA 2.150 63.394 61.300 -0.093 0.000 1.317 49 I CB -1.416 36.554 38.000 -0.049 0.000 1.031 49 I HN 0.469 nan 8.210 nan 0.000 0.401 50 R N 0.729 121.194 120.500 -0.059 0.000 2.083 50 R HA -0.198 4.142 4.340 0.000 0.000 0.237 50 R C 2.227 178.488 176.300 -0.066 0.000 1.137 50 R CA 1.620 57.691 56.100 -0.048 0.000 0.951 50 R CB -0.009 30.268 30.300 -0.039 0.000 0.851 50 R HN 0.335 nan 8.270 nan 0.000 0.434 51 E N 0.578 120.720 120.200 -0.097 0.000 2.058 51 E HA -0.211 4.140 4.350 0.000 0.000 0.194 51 E C 2.026 178.558 176.600 -0.114 0.000 0.997 51 E CA 1.132 57.465 56.400 -0.112 0.000 0.801 51 E CB -0.226 29.375 29.700 -0.165 0.000 0.746 51 E HN 0.400 nan 8.360 nan 0.000 0.450 52 I N 1.192 121.671 120.570 -0.153 0.000 2.439 52 I HA -0.127 4.044 4.170 0.000 0.000 0.251 52 I C 2.189 178.271 176.117 -0.060 0.000 1.139 52 I CA 0.776 62.003 61.300 -0.122 0.000 1.438 52 I CB -1.154 36.759 38.000 -0.144 0.000 1.085 52 I HN -0.064 nan 8.210 nan 0.000 0.427 53 S N 1.479 117.147 115.700 -0.053 0.000 2.400 53 S HA -0.119 4.351 4.470 0.000 0.000 0.232 53 S C 1.930 176.517 174.600 -0.022 0.000 1.025 53 S CA 1.255 59.437 58.200 -0.030 0.000 0.993 53 S CB -0.314 62.873 63.200 -0.021 0.000 0.808 53 S HN 0.603 nan 8.310 nan 0.000 0.478 54 L N -1.289 119.918 121.223 -0.026 0.000 2.554 54 L HA 0.262 4.602 4.340 0.000 0.000 0.225 54 L C 1.520 178.390 176.870 -0.000 0.000 1.104 54 L CA 0.382 55.213 54.840 -0.016 0.000 0.866 54 L CB -0.493 41.551 42.059 -0.026 0.000 1.047 54 L HN 0.083 nan 8.230 nan 0.000 0.468 55 L N 1.500 122.730 121.223 0.012 0.000 2.151 55 L HA -0.232 4.108 4.340 0.000 0.000 0.215 55 L C 2.581 179.486 176.870 0.059 0.000 1.084 55 L CA 1.784 56.656 54.840 0.053 0.000 0.764 55 L CB -0.910 41.192 42.059 0.070 0.000 0.891 55 L HN 0.369 nan 8.230 nan 0.000 0.435 56 K N -0.719 119.695 120.400 0.024 0.000 2.360 56 K HA -0.151 4.169 4.320 0.000 0.000 0.201 56 K C 1.167 177.789 176.600 0.036 0.000 1.046 56 K CA 0.868 57.167 56.287 0.021 0.000 0.940 56 K CB -0.014 32.485 32.500 -0.001 0.000 0.748 56 K HN 0.354 nan 8.250 nan 0.000 0.465 57 E N 0.236 120.459 120.200 0.038 0.000 2.526 57 E HA 0.017 4.367 4.350 0.000 0.000 0.208 57 E C -0.275 176.381 176.600 0.095 0.000 0.997 57 E CA -0.070 56.357 56.400 0.046 0.000 0.961 57 E CB 0.398 30.107 29.700 0.014 0.000 1.030 57 E HN 0.061 nan 8.360 nan 0.000 0.483 58 L N 2.563 123.860 121.223 0.123 0.000 2.384 58 L HA 0.162 4.502 4.340 0.000 0.000 0.258 58 L C -0.836 176.202 176.870 0.279 0.000 1.266 58 L CA 0.158 55.151 54.840 0.254 0.000 1.162 58 L CB -0.831 41.341 42.059 0.188 0.000 1.375 58 L HN -0.144 nan 8.230 nan 0.000 0.420 59 N N 2.172 120.988 118.700 0.193 0.000 2.399 59 N HA 0.588 5.328 4.740 0.000 0.000 0.295 59 N C -1.251 174.068 175.510 -0.320 0.000 1.048 59 N CA -0.703 52.343 53.050 -0.006 0.000 0.886 59 N CB 1.098 39.576 38.487 -0.014 0.000 1.185 59 N HN 0.499 nan 8.380 nan 0.000 0.487 60 H N 0.519 119.335 119.070 -0.424 0.000 3.094 60 H HA 0.248 4.805 4.556 0.000 0.000 0.346 60 H C -2.303 172.862 175.328 -0.272 0.000 1.238 60 H CA -1.411 54.297 56.048 -0.566 0.000 1.209 60 H CB 1.750 30.969 29.762 -0.905 0.000 1.911 60 H HN 0.317 nan 8.280 nan 0.000 0.540 61 P HA -0.094 nan 4.420 nan 0.000 0.218 61 P C -0.233 177.021 177.300 -0.078 0.000 1.146 61 P CA 1.542 64.474 63.100 -0.280 0.000 0.813 61 P CB 0.184 31.657 31.700 -0.378 0.000 0.778 62 N N -1.766 117.001 118.700 0.112 0.000 2.234 62 N HA 0.111 4.852 4.740 0.000 0.000 0.227 62 N C -0.416 175.152 175.510 0.097 0.000 1.151 62 N CA -0.144 52.978 53.050 0.119 0.000 0.865 62 N CB 0.367 38.938 38.487 0.140 0.000 1.066 62 N HN 0.019 nan 8.380 nan 0.000 0.515 63 I N 1.724 122.351 120.570 0.094 0.000 2.412 63 I HA 0.237 4.407 4.170 0.000 0.000 0.296 63 I C 0.480 176.661 176.117 0.105 0.000 0.987 63 I CA -1.394 59.968 61.300 0.103 0.000 1.180 63 I CB 1.292 39.336 38.000 0.072 0.000 1.340 63 I HN -0.169 nan 8.210 nan 0.000 0.455 64 V N 3.521 123.508 119.914 0.122 0.000 2.614 64 V HA 0.306 4.426 4.120 0.000 0.000 0.291 64 V C 0.433 176.658 176.094 0.217 0.000 1.049 64 V CA -0.791 61.577 62.300 0.112 0.000 1.038 64 V CB 0.631 32.478 31.823 0.041 0.000 0.980 64 V HN 0.839 nan 8.190 nan 0.000 0.481 65 K N 4.436 124.950 120.400 0.191 0.000 2.379 65 K HA 0.265 4.585 4.320 0.000 0.000 0.284 65 K C -0.280 176.497 176.600 0.296 0.000 1.044 65 K CA -0.471 55.936 56.287 0.200 0.000 0.974 65 K CB 0.620 33.191 32.500 0.117 0.000 0.962 65 K HN 0.914 nan 8.250 nan 0.000 0.474 66 L N 7.106 128.465 121.223 0.228 0.000 2.385 66 L HA 0.004 4.344 4.340 0.000 0.000 0.285 66 L C 0.485 177.311 176.870 -0.073 0.000 1.125 66 L CA -0.437 54.392 54.840 -0.018 0.000 0.890 66 L CB 0.342 42.383 42.059 -0.031 0.000 1.251 66 L HN 0.844 nan 8.230 nan 0.000 0.445 67 L N 3.377 124.548 121.223 -0.087 0.000 2.072 67 L HA 0.107 4.447 4.340 0.000 0.000 0.205 67 L C 0.696 177.533 176.870 -0.054 0.000 1.079 67 L CA 1.397 56.218 54.840 -0.032 0.000 0.752 67 L CB -0.445 41.625 42.059 0.018 0.000 0.906 67 L HN 0.624 nan 8.230 nan 0.000 0.436 68 D N -3.063 117.262 120.400 -0.125 0.000 2.653 68 D HA 0.331 4.972 4.640 0.000 0.000 0.258 68 D C -1.474 174.748 176.300 -0.129 0.000 1.252 68 D CA -0.329 53.621 54.000 -0.083 0.000 0.777 68 D CB 2.106 42.902 40.800 -0.008 0.000 1.339 68 D HN -0.350 nan 8.370 nan 0.000 0.422 69 V N 2.332 122.207 119.914 -0.065 0.000 2.417 69 V HA 0.556 4.676 4.120 0.000 0.000 0.291 69 V C 0.052 176.169 176.094 0.039 0.000 1.024 69 V CA -0.561 61.719 62.300 -0.033 0.000 0.861 69 V CB 1.444 33.253 31.823 -0.023 0.000 0.985 69 V HN 0.380 nan 8.190 nan 0.000 0.436 70 I N 4.405 125.035 120.570 0.100 0.000 2.418 70 I HA 0.395 4.565 4.170 0.000 0.000 0.287 70 I C -0.855 175.451 176.117 0.315 0.000 1.008 70 I CA -0.628 60.773 61.300 0.168 0.000 1.104 70 I CB 1.592 39.656 38.000 0.106 0.000 1.264 70 I HN 0.619 nan 8.210 nan 0.000 0.438 71 H N 5.177 124.318 119.070 0.119 0.000 2.541 71 H HA 0.516 5.072 4.556 0.000 0.000 0.316 71 H C -1.226 174.179 175.328 0.129 0.000 1.043 71 H CA -0.657 55.464 56.048 0.121 0.000 1.232 71 H CB 1.193 30.994 29.762 0.065 0.000 1.406 71 H HN 0.477 nan 8.280 nan 0.000 0.469 72 T N 5.364 120.085 114.554 0.278 0.000 3.038 72 T HA 0.131 4.481 4.350 0.000 0.000 0.344 72 T C -0.276 174.466 174.700 0.069 0.000 1.054 72 T CA -0.808 61.347 62.100 0.091 0.000 1.092 72 T CB 0.178 69.167 68.868 0.203 0.000 1.031 72 T HN 0.760 nan 8.240 nan 0.000 0.482 73 E N 2.069 122.205 120.200 -0.107 0.000 2.269 73 E HA -0.253 4.097 4.350 0.000 0.000 0.223 73 E C -0.000 176.612 176.600 0.021 0.000 1.244 73 E CA 0.280 56.652 56.400 -0.048 0.000 0.713 73 E CB -0.862 28.812 29.700 -0.043 0.000 1.178 73 E HN 0.593 nan 8.360 nan 0.000 0.370 74 N N 0.742 119.468 118.700 0.044 0.000 2.700 74 N HA 0.107 4.847 4.740 0.000 0.000 0.242 74 N C -1.161 174.409 175.510 0.100 0.000 1.541 74 N CA -0.257 52.847 53.050 0.090 0.000 0.764 74 N CB 0.500 39.035 38.487 0.079 0.000 1.319 74 N HN -0.049 nan 8.380 nan 0.000 0.518 75 K N 0.316 120.755 120.400 0.065 0.000 2.352 75 K HA 0.571 4.891 4.320 0.000 0.000 0.240 75 K C -0.631 175.941 176.600 -0.047 0.000 1.017 75 K CA -0.421 55.804 56.287 -0.105 0.000 0.851 75 K CB 2.078 34.358 32.500 -0.367 0.000 1.261 75 K HN 0.072 nan 8.250 nan 0.000 0.451 76 L N 1.894 122.985 121.223 -0.219 0.000 2.317 76 L HA 0.480 4.820 4.340 0.000 0.000 0.281 76 L C -1.294 175.434 176.870 -0.236 0.000 1.024 76 L CA -0.797 53.971 54.840 -0.121 0.000 0.810 76 L CB 0.781 42.768 42.059 -0.120 0.000 1.240 76 L HN 0.575 nan 8.230 nan 0.000 0.427 77 Y N 4.173 124.464 120.300 -0.015 0.000 2.364 77 Y HA 0.492 5.042 4.550 0.000 0.000 0.340 77 Y C -0.297 175.537 175.900 -0.109 0.000 0.975 77 Y CA -0.691 57.369 58.100 -0.067 0.000 1.089 77 Y CB 1.616 40.018 38.460 -0.097 0.000 1.192 77 Y HN 0.292 nan 8.280 nan 0.000 0.454 78 L N 5.037 126.279 121.223 0.031 0.000 2.313 78 L HA 0.668 5.008 4.340 0.000 0.000 0.283 78 L C -0.597 176.091 176.870 -0.305 0.000 1.013 78 L CA -1.166 53.553 54.840 -0.203 0.000 0.816 78 L CB 1.572 43.494 42.059 -0.229 0.000 1.236 78 L HN 0.455 nan 8.230 nan 0.000 0.419 79 V N 1.758 121.424 119.914 -0.413 0.000 2.459 79 V HA 0.618 4.738 4.120 0.000 0.000 0.295 79 V C -0.972 174.943 176.094 -0.298 0.000 1.029 79 V CA -0.206 61.919 62.300 -0.292 0.000 0.874 79 V CB 1.481 33.113 31.823 -0.318 0.000 0.985 79 V HN 0.491 nan 8.190 nan 0.000 0.438 80 F N 3.241 123.215 119.950 0.039 0.000 2.556 80 F HA 0.591 5.118 4.527 0.000 0.000 0.327 80 F C 0.612 176.472 175.800 0.099 0.000 1.059 80 F CA -0.693 57.350 58.000 0.072 0.000 0.953 80 F CB 1.624 40.671 39.000 0.078 0.000 1.227 80 F HN 0.814 nan 8.300 nan 0.000 0.478 81 E N 0.791 121.182 120.200 0.318 0.000 2.438 81 E HA 0.003 4.353 4.350 0.000 0.000 0.261 81 E C -1.247 175.523 176.600 0.283 0.000 1.103 81 E CA -0.238 56.313 56.400 0.251 0.000 0.959 81 E CB 0.604 30.411 29.700 0.179 0.000 0.958 81 E HN 0.448 nan 8.360 nan 0.000 0.447 82 F N 2.983 122.976 119.950 0.072 0.000 2.410 82 F HA 0.316 4.843 4.527 0.000 0.000 0.349 82 F C -1.006 174.791 175.800 -0.005 0.000 1.117 82 F CA -0.957 57.051 58.000 0.014 0.000 1.104 82 F CB 0.679 39.668 39.000 -0.019 0.000 1.122 82 F HN 0.319 nan 8.300 nan 0.000 0.483 83 L N 6.737 127.541 121.223 -0.699 0.000 2.334 83 L HA 0.254 4.594 4.340 0.000 0.000 0.276 83 L C 1.182 177.496 176.870 -0.927 0.000 1.014 83 L CA -0.569 53.945 54.840 -0.543 0.000 0.815 83 L CB 1.731 43.610 42.059 -0.300 0.000 1.268 83 L HN 0.730 nan 8.230 nan 0.000 0.428 84 H N 0.897 119.634 119.070 -0.555 0.000 2.529 84 H HA 0.087 4.643 4.556 0.000 0.000 0.277 84 H C 0.354 175.524 175.328 -0.264 0.000 0.999 84 H CA 0.517 56.311 56.048 -0.424 0.000 1.256 84 H CB 1.311 30.983 29.762 -0.150 0.000 1.402 84 H HN 0.512 nan 8.280 nan 0.000 0.566 85 Q N 1.005 120.720 119.800 -0.142 0.000 2.633 85 Q HA 0.135 4.475 4.340 0.000 0.000 0.289 85 Q C -1.829 174.100 176.000 -0.118 0.000 0.940 85 Q CA -0.855 54.894 55.803 -0.090 0.000 0.785 85 Q CB 2.144 30.875 28.738 -0.012 0.000 1.467 85 Q HN 0.207 nan 8.270 nan 0.000 0.401 86 D N 0.505 120.860 120.400 -0.074 0.000 2.442 86 D HA 0.194 4.834 4.640 0.000 0.000 0.254 86 D C 0.583 176.872 176.300 -0.018 0.000 1.069 86 D CA -0.683 53.268 54.000 -0.081 0.000 1.017 86 D CB 0.647 41.398 40.800 -0.081 0.000 1.172 86 D HN 0.602 nan 8.370 nan 0.000 0.561 87 L N -0.669 120.529 121.223 -0.042 0.000 2.217 87 L HA -0.097 4.243 4.340 0.000 0.000 0.211 87 L C 2.009 178.945 176.870 0.111 0.000 1.107 87 L CA 1.147 56.015 54.840 0.047 0.000 0.783 87 L CB -0.197 41.852 42.059 -0.017 0.000 0.919 87 L HN 0.407 nan 8.230 nan 0.000 0.442 88 K N 0.638 121.064 120.400 0.043 0.000 2.057 88 K HA -0.196 4.124 4.320 0.000 0.000 0.206 88 K C 1.912 178.556 176.600 0.073 0.000 1.050 88 K CA 1.510 57.830 56.287 0.055 0.000 0.935 88 K CB 0.032 32.542 32.500 0.018 0.000 0.715 88 K HN -0.033 nan 8.250 nan 0.000 0.439 89 K N -0.177 120.266 120.400 0.072 0.000 2.097 89 K HA -0.043 4.278 4.320 0.000 0.000 0.206 89 K C 1.887 178.566 176.600 0.132 0.000 1.049 89 K CA 1.265 57.600 56.287 0.080 0.000 0.933 89 K CB -0.634 31.906 32.500 0.067 0.000 0.717 89 K HN 0.176 nan 8.250 nan 0.000 0.442 90 F N 1.006 120.964 119.950 0.014 0.000 2.171 90 F HA -0.136 4.391 4.527 0.000 0.000 0.300 90 F C 1.812 177.645 175.800 0.055 0.000 1.090 90 F CA 1.410 59.434 58.000 0.040 0.000 1.293 90 F CB -0.132 38.905 39.000 0.063 0.000 1.013 90 F HN -0.054 nan 8.300 nan 0.000 0.486 91 M N -0.205 119.409 119.600 0.024 0.000 2.086 91 M HA -0.215 4.266 4.480 0.000 0.000 0.261 91 M C 1.782 178.031 176.300 -0.086 0.000 1.067 91 M CA 1.818 57.080 55.300 -0.063 0.000 1.116 91 M CB -0.648 31.984 32.600 0.053 0.000 1.348 91 M HN 0.004 nan 8.290 nan 0.000 0.407 92 D N 0.830 121.215 120.400 -0.026 0.000 2.123 92 D HA -0.116 4.524 4.640 0.000 0.000 0.196 92 D C 2.016 178.277 176.300 -0.065 0.000 0.992 92 D CA 1.708 55.691 54.000 -0.028 0.000 0.833 92 D CB -0.341 40.461 40.800 0.004 0.000 0.954 92 D HN 0.357 nan 8.370 nan 0.000 0.455 93 A N 0.534 123.302 122.820 -0.087 0.000 1.933 93 A HA -0.117 4.203 4.320 0.000 0.000 0.218 93 A C 2.123 179.599 177.584 -0.181 0.000 1.175 93 A CA 1.364 53.334 52.037 -0.111 0.000 0.628 93 A CB -0.348 18.601 19.000 -0.085 0.000 0.814 93 A HN 0.151 nan 8.150 nan 0.000 0.444 94 S N 0.020 115.534 115.700 -0.311 0.000 2.754 94 S HA 0.351 4.822 4.470 0.000 0.000 0.223 94 S C 1.685 176.185 174.600 -0.168 0.000 0.951 94 S CA 0.371 58.386 58.200 -0.308 0.000 0.954 94 S CB -0.145 62.742 63.200 -0.521 0.000 0.780 94 S HN 0.723 nan 8.310 nan 0.000 0.509 95 A N 1.703 124.453 122.820 -0.117 0.000 1.902 95 A HA -0.005 4.315 4.320 0.000 0.000 0.217 95 A C 1.786 179.334 177.584 -0.060 0.000 1.181 95 A CA 1.100 53.092 52.037 -0.075 0.000 0.623 95 A CB -0.460 18.510 19.000 -0.050 0.000 0.818 95 A HN 0.548 nan 8.150 nan 0.000 0.443 96 L N -0.823 120.367 121.223 -0.056 0.000 2.554 96 L HA -0.003 4.337 4.340 0.000 0.000 0.226 96 L C 1.949 178.794 176.870 -0.043 0.000 1.137 96 L CA 0.995 55.810 54.840 -0.042 0.000 0.863 96 L CB -0.329 41.710 42.059 -0.033 0.000 0.985 96 L HN 0.350 nan 8.230 nan 0.000 0.451 97 T N -1.167 113.353 114.554 -0.056 0.000 3.071 97 T HA 0.304 4.654 4.350 0.000 0.000 0.239 97 T C 0.829 175.500 174.700 -0.048 0.000 0.997 97 T CA 0.605 62.674 62.100 -0.051 0.000 1.134 97 T CB 0.492 69.322 68.868 -0.064 0.000 0.928 97 T HN 0.416 nan 8.240 nan 0.000 0.453 98 G N 1.726 110.486 108.800 -0.067 0.000 2.767 98 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 98 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 98 G C -0.484 174.380 174.900 -0.058 0.000 1.213 98 G CA -0.921 44.148 45.100 -0.052 0.000 0.803 98 G HN 0.509 nan 8.290 nan 0.000 0.603 99 I N 3.362 123.904 120.570 -0.046 0.000 2.683 99 I HA 0.111 4.281 4.170 0.000 0.000 0.286 99 I C -1.276 174.863 176.117 0.037 0.000 1.175 99 I CA -1.228 60.076 61.300 0.006 0.000 1.429 99 I CB 0.573 38.648 38.000 0.124 0.000 1.371 99 I HN 0.286 nan 8.210 nan 0.000 0.569 100 P HA -0.045 nan 4.420 nan 0.000 0.266 100 P C 0.825 178.145 177.300 0.033 0.000 1.193 100 P CA -0.097 63.017 63.100 0.024 0.000 0.770 100 P CB 0.671 32.379 31.700 0.013 0.000 0.836 101 L N 4.211 125.456 121.223 0.036 0.000 2.046 101 L HA -0.097 4.243 4.340 0.000 0.000 0.208 101 L C -0.787 176.091 176.870 0.013 0.000 1.077 101 L CA 2.124 57.002 54.840 0.064 0.000 0.747 101 L CB -1.459 40.640 42.059 0.067 0.000 0.896 101 L HN 0.396 nan 8.230 nan 0.000 0.432 102 P HA -0.221 nan 4.420 nan 0.000 0.216 102 P C 1.576 178.816 177.300 -0.101 0.000 1.150 102 P CA 1.286 64.338 63.100 -0.081 0.000 0.843 102 P CB 0.062 31.718 31.700 -0.073 0.000 0.787 103 L N -1.466 119.688 121.223 -0.116 0.000 2.209 103 L HA 0.038 4.378 4.340 0.000 0.000 0.207 103 L C 2.084 178.791 176.870 -0.272 0.000 1.094 103 L CA 1.259 55.932 54.840 -0.278 0.000 0.790 103 L CB -0.881 41.012 42.059 -0.275 0.000 0.932 103 L HN -0.135 nan 8.230 nan 0.000 0.447 104 I N 0.265 120.820 120.570 -0.025 0.000 2.142 104 I HA -0.338 3.832 4.170 0.000 0.000 0.240 104 I C 2.387 178.616 176.117 0.186 0.000 1.078 104 I CA 1.948 63.336 61.300 0.146 0.000 1.343 104 I CB -0.421 37.739 38.000 0.266 0.000 1.046 104 I HN 0.345 nan 8.210 nan 0.000 0.405 105 K N 0.206 120.687 120.400 0.135 0.000 2.366 105 K HA -0.057 4.263 4.320 0.000 0.000 0.198 105 K C 2.094 178.851 176.600 0.262 0.000 1.044 105 K CA 1.257 57.674 56.287 0.216 0.000 0.973 105 K CB -0.185 32.232 32.500 -0.139 0.000 0.767 105 K HN 0.077 nan 8.250 nan 0.000 0.475 106 S N 0.433 116.187 115.700 0.091 0.000 2.353 106 S HA -0.174 4.296 4.470 0.000 0.000 0.222 106 S C 1.696 176.459 174.600 0.272 0.000 1.035 106 S CA 0.931 59.197 58.200 0.109 0.000 1.025 106 S CB -0.385 62.794 63.200 -0.035 0.000 0.902 106 S HN 0.457 nan 8.310 nan 0.000 0.440 107 Y N 1.451 121.822 120.300 0.119 0.000 2.274 107 Y HA 0.051 4.601 4.550 0.000 0.000 0.290 107 Y C 2.270 178.224 175.900 0.090 0.000 1.145 107 Y CA 0.192 58.344 58.100 0.087 0.000 1.203 107 Y CB -0.898 37.610 38.460 0.080 0.000 0.984 107 Y HN 0.284 nan 8.280 nan 0.000 0.533 108 L N -1.573 119.841 121.223 0.319 0.000 2.156 108 L HA -0.224 4.116 4.340 0.000 0.000 0.208 108 L C 2.265 179.220 176.870 0.140 0.000 1.095 108 L CA 1.191 56.155 54.840 0.207 0.000 0.770 108 L CB -0.404 41.755 42.059 0.167 0.000 0.914 108 L HN 0.170 nan 8.230 nan 0.000 0.439 109 F N 0.728 120.649 119.950 -0.048 0.000 2.146 109 F HA -0.225 4.302 4.527 0.000 0.000 0.298 109 F C 2.542 178.215 175.800 -0.212 0.000 1.096 109 F CA 1.527 59.283 58.000 -0.407 0.000 1.275 109 F CB -0.131 38.600 39.000 -0.449 0.000 1.008 109 F HN 0.100 nan 8.300 nan 0.000 0.480 110 Q N 0.151 119.972 119.800 0.035 0.000 2.084 110 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 110 Q C 2.325 178.272 176.000 -0.087 0.000 0.978 110 Q CA 1.845 57.630 55.803 -0.029 0.000 0.844 110 Q CB -0.365 28.429 28.738 0.094 0.000 0.898 110 Q HN 0.458 nan 8.270 nan 0.000 0.426 111 L N 0.006 121.200 121.223 -0.049 0.000 2.141 111 L HA -0.178 4.162 4.340 0.000 0.000 0.209 111 L C 2.153 178.957 176.870 -0.109 0.000 1.094 111 L CA 0.380 55.186 54.840 -0.057 0.000 0.763 111 L CB -0.208 41.838 42.059 -0.023 0.000 0.908 111 L HN 0.236 nan 8.230 nan 0.000 0.437 112 L N -0.562 120.556 121.223 -0.174 0.000 2.179 112 L HA -0.130 4.210 4.340 0.000 0.000 0.208 112 L C 2.528 179.213 176.870 -0.307 0.000 1.096 112 L CA 1.551 56.260 54.840 -0.219 0.000 0.779 112 L CB -0.468 41.433 42.059 -0.264 0.000 0.922 112 L HN 0.229 nan 8.230 nan 0.000 0.443 113 Q N -1.137 118.415 119.800 -0.412 0.000 2.084 113 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 113 Q C 2.093 177.892 176.000 -0.334 0.000 0.978 113 Q CA 1.437 57.040 55.803 -0.335 0.000 0.844 113 Q CB -0.533 28.046 28.738 -0.266 0.000 0.898 113 Q HN 0.620 nan 8.270 nan 0.000 0.426 114 G N 0.763 109.399 108.800 -0.274 0.000 2.402 114 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 114 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 114 G C 1.345 176.035 174.900 -0.349 0.000 1.162 114 G CA 0.402 45.281 45.100 -0.369 0.000 0.777 114 G HN 0.122 nan 8.290 nan 0.000 0.539 115 L N 1.443 122.513 121.223 -0.254 0.000 1.989 115 L HA 0.004 4.344 4.340 0.000 0.000 0.211 115 L C 3.305 179.891 176.870 -0.473 0.000 1.071 115 L CA 2.002 56.622 54.840 -0.366 0.000 0.749 115 L CB -0.864 41.069 42.059 -0.211 0.000 0.890 115 L HN 0.279 nan 8.230 nan 0.000 0.431 116 A N -1.275 121.377 122.820 -0.279 0.000 1.948 116 A HA -0.323 3.997 4.320 0.000 0.000 0.220 116 A C 2.290 179.733 177.584 -0.235 0.000 1.177 116 A CA 2.091 54.013 52.037 -0.191 0.000 0.636 116 A CB -1.139 17.775 19.000 -0.142 0.000 0.815 116 A HN 0.475 nan 8.150 nan 0.000 0.449 117 F N 0.509 120.196 119.950 -0.438 0.000 2.069 117 F HA -0.243 4.284 4.527 0.000 0.000 0.298 117 F C 2.477 178.034 175.800 -0.405 0.000 1.113 117 F CA 1.703 59.432 58.000 -0.452 0.000 1.214 117 F CB -0.822 37.777 39.000 -0.668 0.000 0.978 117 F HN 0.306 nan 8.300 nan 0.000 0.474 118 C N 0.205 119.121 119.300 -0.640 0.000 2.429 118 C HA -0.184 4.277 4.460 0.000 0.000 0.277 118 C C 2.697 177.554 174.990 -0.222 0.000 1.262 118 C CA 1.156 59.831 59.018 -0.572 0.000 1.733 118 C CB -1.616 25.697 27.740 -0.710 0.000 2.010 118 C HN 0.529 nan 8.230 nan 0.000 0.483 119 H N 1.149 120.099 119.070 -0.201 0.000 2.462 119 H HA -0.045 4.511 4.556 0.000 0.000 0.292 119 H C 2.484 177.709 175.328 -0.171 0.000 1.049 119 H CA 1.688 57.674 56.048 -0.104 0.000 1.334 119 H CB -0.783 28.964 29.762 -0.025 0.000 1.404 119 H HN 0.616 nan 8.280 nan 0.000 0.544 120 S N 0.395 115.977 115.700 -0.197 0.000 2.469 120 S HA -0.151 4.319 4.470 0.000 0.000 0.238 120 S C 1.199 175.593 174.600 -0.344 0.000 0.998 120 S CA 0.967 58.986 58.200 -0.300 0.000 0.957 120 S CB -0.277 62.661 63.200 -0.437 0.000 0.764 120 S HN 0.463 nan 8.310 nan 0.000 0.514 121 H N 0.951 119.870 119.070 -0.250 0.000 2.505 121 H HA 0.422 4.978 4.556 0.000 0.000 0.289 121 H C 0.110 175.383 175.328 -0.092 0.000 1.052 121 H CA -0.096 55.833 56.048 -0.198 0.000 1.156 121 H CB 0.020 29.595 29.762 -0.312 0.000 1.507 121 H HN 0.219 nan 8.280 nan 0.000 0.548 122 R N -0.248 120.281 120.500 0.048 0.000 3.405 122 R HA -0.145 4.195 4.340 0.000 0.000 0.258 122 R C -0.286 176.081 176.300 0.112 0.000 1.030 122 R CA 0.634 56.776 56.100 0.069 0.000 0.691 122 R CB -2.634 27.694 30.300 0.046 0.000 1.093 122 R HN 0.240 nan 8.270 nan 0.000 0.448 123 V N -2.169 117.843 119.914 0.164 0.000 2.513 123 V HA 0.753 4.873 4.120 0.000 0.000 0.299 123 V C 0.222 176.602 176.094 0.477 0.000 1.035 123 V CA -1.311 61.138 62.300 0.247 0.000 0.889 123 V CB 1.902 33.863 31.823 0.230 0.000 0.988 123 V HN 0.053 nan 8.190 nan 0.000 0.440 124 L N 3.376 124.844 121.223 0.408 0.000 2.379 124 L HA 0.538 4.878 4.340 0.000 0.000 0.269 124 L C 1.277 178.370 176.870 0.371 0.000 1.084 124 L CA -0.019 55.105 54.840 0.474 0.000 0.802 124 L CB 0.589 42.823 42.059 0.291 0.000 1.175 124 L HN 0.916 nan 8.230 nan 0.000 0.448 125 H N 2.002 121.075 119.070 0.005 0.000 2.317 125 H HA -0.063 4.493 4.556 0.000 0.000 0.304 125 H C 1.070 176.275 175.328 -0.205 0.000 1.067 125 H CA 1.620 57.277 56.048 -0.652 0.000 1.352 125 H CB 0.248 29.355 29.762 -1.091 0.000 1.398 125 H HN 0.633 nan 8.280 nan 0.000 0.510 126 R N 0.057 120.647 120.500 0.149 0.000 4.000 126 R HA -0.228 4.113 4.340 0.000 0.000 0.348 126 R C -0.896 175.484 176.300 0.133 0.000 1.204 126 R CA 1.747 57.920 56.100 0.122 0.000 0.987 126 R CB -2.922 27.439 30.300 0.102 0.000 1.446 126 R HN 0.502 nan 8.270 nan 0.000 0.555 127 D N -0.771 119.820 120.400 0.318 0.000 2.992 127 D HA 0.284 4.924 4.640 0.000 0.000 0.372 127 D C -0.980 175.388 176.300 0.113 0.000 1.374 127 D CA -0.629 53.492 54.000 0.201 0.000 0.769 127 D CB 0.225 41.115 40.800 0.150 0.000 1.215 127 D HN 0.176 nan 8.370 nan 0.000 0.473 128 L N 2.073 123.242 121.223 -0.090 0.000 2.453 128 L HA 0.332 4.672 4.340 0.000 0.000 0.272 128 L C 0.335 177.031 176.870 -0.290 0.000 1.182 128 L CA 0.862 55.486 54.840 -0.360 0.000 0.858 128 L CB 0.278 42.150 42.059 -0.312 0.000 1.120 128 L HN 0.249 nan 8.230 nan 0.000 0.474 129 K N 2.196 122.345 120.400 -0.418 0.000 2.625 129 K HA 0.367 4.688 4.320 0.000 0.000 0.284 129 K C -2.826 173.504 176.600 -0.450 0.000 0.984 129 K CA -1.460 54.417 56.287 -0.682 0.000 0.865 129 K CB 0.759 32.995 32.500 -0.439 0.000 1.468 129 K HN 0.002 nan 8.250 nan 0.000 0.407 130 P HA -0.253 nan 4.420 nan 0.000 0.217 130 P C 0.848 178.062 177.300 -0.144 0.000 1.148 130 P CA 1.473 64.450 63.100 -0.205 0.000 0.828 130 P CB 0.143 31.786 31.700 -0.095 0.000 0.783 131 Q N -0.301 119.415 119.800 -0.141 0.000 2.435 131 Q HA -0.049 4.291 4.340 0.000 0.000 0.207 131 Q C 0.724 176.653 176.000 -0.119 0.000 0.956 131 Q CA 1.019 56.756 55.803 -0.109 0.000 0.917 131 Q CB -1.118 27.563 28.738 -0.094 0.000 0.997 131 Q HN 0.539 nan 8.270 nan 0.000 0.497 132 N N 0.383 118.999 118.700 -0.140 0.000 2.328 132 N HA 0.218 4.958 4.740 0.000 0.000 0.247 132 N C -0.638 174.787 175.510 -0.140 0.000 1.165 132 N CA -0.208 52.769 53.050 -0.122 0.000 0.873 132 N CB 0.346 38.792 38.487 -0.069 0.000 1.125 132 N HN 0.056 nan 8.380 nan 0.000 0.513 133 L N 1.228 122.354 121.223 -0.161 0.000 2.296 133 L HA 0.479 4.819 4.340 0.000 0.000 0.286 133 L C -0.870 175.892 176.870 -0.180 0.000 1.023 133 L CA -0.962 53.777 54.840 -0.168 0.000 0.812 133 L CB 1.516 43.464 42.059 -0.185 0.000 1.223 133 L HN 0.019 nan 8.230 nan 0.000 0.421 134 L N 5.006 126.117 121.223 -0.186 0.000 2.346 134 L HA 0.608 4.948 4.340 0.000 0.000 0.276 134 L C -0.105 176.627 176.870 -0.229 0.000 1.006 134 L CA -0.387 54.336 54.840 -0.196 0.000 0.817 134 L CB 1.849 43.801 42.059 -0.179 0.000 1.272 134 L HN 0.430 nan 8.230 nan 0.000 0.421 135 I N 0.130 120.558 120.570 -0.238 0.000 2.646 135 I HA 0.746 4.917 4.170 0.000 0.000 0.299 135 I C -0.564 175.454 176.117 -0.165 0.000 1.036 135 I CA -0.733 60.412 61.300 -0.258 0.000 1.074 135 I CB 2.155 39.931 38.000 -0.374 0.000 1.258 135 I HN 0.658 nan 8.210 nan 0.000 0.430 136 N N 1.820 120.449 118.700 -0.117 0.000 2.813 136 N HA 0.432 5.172 4.740 0.000 0.000 0.320 136 N C 0.125 175.595 175.510 -0.067 0.000 1.315 136 N CA -0.663 52.348 53.050 -0.065 0.000 0.871 136 N CB 0.756 39.230 38.487 -0.022 0.000 1.241 136 N HN 0.587 nan 8.380 nan 0.000 0.602 137 T N -0.793 113.726 114.554 -0.059 0.000 3.065 137 T HA 0.094 4.445 4.350 0.000 0.000 0.252 137 T C 0.536 175.231 174.700 -0.009 0.000 1.099 137 T CA 0.536 62.603 62.100 -0.056 0.000 1.063 137 T CB -0.200 68.616 68.868 -0.088 0.000 0.948 137 T HN 0.539 nan 8.240 nan 0.000 0.506 138 E N 0.777 120.974 120.200 -0.005 0.000 2.502 138 E HA 0.246 4.596 4.350 0.000 0.000 0.194 138 E C 1.423 178.035 176.600 0.019 0.000 1.062 138 E CA 0.161 56.566 56.400 0.009 0.000 0.867 138 E CB 0.083 29.788 29.700 0.008 0.000 0.888 138 E HN 0.480 nan 8.360 nan 0.000 0.510 139 G N 0.867 109.682 108.800 0.026 0.000 2.134 139 G HA2 -0.240 3.721 3.960 0.000 0.000 0.209 139 G HA3 -0.240 3.721 3.960 0.000 0.000 0.209 139 G C 0.190 175.175 174.900 0.141 0.000 0.993 139 G CA -0.061 45.087 45.100 0.079 0.000 0.669 139 G HN 0.435 nan 8.290 nan 0.000 0.519 140 A N -0.442 122.416 122.820 0.063 0.000 2.279 140 A HA 0.904 5.224 4.320 0.000 0.000 0.303 140 A C 0.020 177.569 177.584 -0.058 0.000 1.108 140 A CA -0.060 51.997 52.037 0.033 0.000 0.830 140 A CB 1.194 20.192 19.000 -0.004 0.000 1.106 140 A HN 1.455 nan 8.150 nan 0.000 0.493 141 I N -0.096 120.414 120.570 -0.100 0.000 2.769 141 I HA 0.572 4.742 4.170 0.000 0.000 0.298 141 I C -1.182 174.855 176.117 -0.133 0.000 1.128 141 I CA -0.668 60.481 61.300 -0.251 0.000 1.031 141 I CB 2.002 39.660 38.000 -0.569 0.000 1.235 141 I HN 0.711 nan 8.210 nan 0.000 0.423 142 K N 6.746 127.067 120.400 -0.132 0.000 2.469 142 K HA 0.503 4.824 4.320 0.000 0.000 0.254 142 K C -1.586 174.992 176.600 -0.036 0.000 0.939 142 K CA -0.813 55.444 56.287 -0.051 0.000 0.812 142 K CB 2.583 35.063 32.500 -0.033 0.000 1.301 142 K HN 0.481 nan 8.250 nan 0.000 0.433 143 L N 2.493 123.749 121.223 0.055 0.000 2.369 143 L HA 0.303 4.643 4.340 0.000 0.000 0.279 143 L C 0.204 177.189 176.870 0.191 0.000 1.108 143 L CA -0.216 54.711 54.840 0.146 0.000 0.852 143 L CB 0.732 43.017 42.059 0.376 0.000 1.169 143 L HN 0.675 nan 8.230 nan 0.000 0.452 144 A N 2.004 124.874 122.820 0.083 0.000 2.311 144 A HA 0.565 4.885 4.320 0.000 0.000 0.334 144 A C 0.249 177.914 177.584 0.135 0.000 1.139 144 A CA -0.437 51.608 52.037 0.012 0.000 0.830 144 A CB 0.749 19.657 19.000 -0.152 0.000 1.234 144 A HN 0.805 nan 8.150 nan 0.000 0.483 145 D N -1.533 118.880 120.400 0.023 0.000 3.012 145 D HA -0.158 4.482 4.640 0.000 0.000 0.222 145 D C -0.507 175.710 176.300 -0.137 0.000 1.167 145 D CA 1.127 55.157 54.000 0.050 0.000 0.854 145 D CB -1.739 39.112 40.800 0.086 0.000 1.107 145 D HN 0.406 nan 8.370 nan 0.000 0.421 146 F N 0.671 120.628 119.950 0.011 0.000 2.578 146 F HA 0.358 4.886 4.527 0.000 0.000 0.381 146 F C 1.985 177.749 175.800 -0.060 0.000 1.069 146 F CA 1.818 59.789 58.000 -0.049 0.000 1.231 146 F CB 0.597 39.689 39.000 0.154 0.000 1.086 146 F HN 0.188 nan 8.300 nan 0.000 0.564 147 G N 4.253 113.036 108.800 -0.027 0.000 2.328 147 G HA2 -0.357 3.603 3.960 0.000 0.000 0.256 147 G HA3 -0.357 3.603 3.960 0.000 0.000 0.256 147 G C 1.264 176.114 174.900 -0.083 0.000 1.014 147 G CA 0.607 45.736 45.100 0.049 0.000 0.620 147 G HN 0.633 nan 8.290 nan 0.000 0.530 148 L N 0.421 121.614 121.223 -0.051 0.000 2.046 148 L HA 0.043 4.383 4.340 0.000 0.000 0.208 148 L C 3.408 180.252 176.870 -0.044 0.000 1.077 148 L CA 1.803 56.611 54.840 -0.053 0.000 0.747 148 L CB -0.977 41.228 42.059 0.244 0.000 0.896 148 L HN 0.454 nan 8.230 nan 0.000 0.432 149 A N 1.505 124.323 122.820 -0.004 0.000 1.896 149 A HA -0.237 4.083 4.320 0.000 0.000 0.220 149 A C 1.926 179.589 177.584 0.131 0.000 1.206 149 A CA 2.232 54.342 52.037 0.121 0.000 0.647 149 A CB -0.596 18.339 19.000 -0.108 0.000 0.828 149 A HN 0.626 nan 8.150 nan 0.000 0.455 150 R N -1.619 118.887 120.500 0.011 0.000 3.130 150 R HA 0.666 5.006 4.340 0.000 0.000 0.348 150 R C 0.510 176.758 176.300 -0.086 0.000 1.241 150 R CA 0.554 56.667 56.100 0.022 0.000 1.141 150 R CB 0.103 30.449 30.300 0.078 0.000 1.453 150 R HN 0.237 nan 8.270 nan 0.000 0.590 151 A N 0.038 122.710 122.820 -0.248 0.000 2.192 151 A HA 0.331 4.652 4.320 0.000 0.000 0.208 151 A C 0.812 178.104 177.584 -0.486 0.000 1.220 151 A CA -0.025 51.727 52.037 -0.476 0.000 0.900 151 A CB 0.014 18.504 19.000 -0.850 0.000 0.937 151 A HN 0.404 nan 8.150 nan 0.000 0.487 152 F N -1.377 118.481 119.950 -0.154 0.000 2.747 152 F HA 0.435 4.963 4.527 0.000 0.000 0.305 152 F C 1.359 177.184 175.800 0.041 0.000 1.065 152 F CA 0.221 58.139 58.000 -0.136 0.000 1.230 152 F CB 0.488 39.239 39.000 -0.416 0.000 1.027 152 F HN 0.275 nan 8.300 nan 0.000 0.607 153 G N 0.048 109.038 108.800 0.315 0.000 3.086 153 G HA2 0.560 4.520 3.960 0.000 0.000 0.282 153 G HA3 0.560 4.520 3.960 0.000 0.000 0.282 153 G C -1.722 173.317 174.900 0.232 0.000 1.343 153 G CA -0.592 44.740 45.100 0.387 0.000 0.895 153 G HN -0.240 nan 8.290 nan 0.000 0.557 154 V N 2.863 122.889 119.914 0.187 0.000 2.350 154 V HA 0.405 4.525 4.120 0.000 0.000 0.276 154 V C -1.459 174.688 176.094 0.088 0.000 1.028 154 V CA -0.976 61.414 62.300 0.150 0.000 0.860 154 V CB 0.939 32.822 31.823 0.101 0.000 0.990 154 V HN 0.673 nan 8.190 nan 0.000 0.453 155 P HA 0.169 nan 4.420 nan 0.000 0.274 155 P C 0.764 178.060 177.300 -0.007 0.000 1.237 155 P CA -0.194 62.922 63.100 0.027 0.000 0.793 155 P CB 1.717 33.423 31.700 0.009 0.000 0.977 156 V N -1.630 118.283 119.914 -0.002 0.000 3.306 156 V HA 0.155 4.275 4.120 0.000 0.000 0.264 156 V C 0.789 176.863 176.094 -0.033 0.000 1.149 156 V CA 0.618 62.907 62.300 -0.019 0.000 1.143 156 V CB -0.736 31.081 31.823 -0.009 0.000 0.767 156 V HN 0.312 nan 8.190 nan 0.000 0.476 157 R N 1.719 122.202 120.500 -0.028 0.000 2.732 157 R HA 0.586 4.926 4.340 0.000 0.000 0.278 157 R C 0.415 176.661 176.300 -0.091 0.000 0.976 157 R CA 0.343 56.415 56.100 -0.048 0.000 0.963 157 R CB 1.589 31.889 30.300 -0.001 0.000 1.150 157 R HN 0.569 nan 8.270 nan 0.000 0.478 158 T N -1.612 112.855 114.554 -0.146 0.000 2.833 158 T HA 0.096 4.447 4.350 0.000 0.000 0.292 158 T C 1.429 176.003 174.700 -0.211 0.000 1.031 158 T CA -0.293 61.710 62.100 -0.163 0.000 0.937 158 T CB 0.066 68.828 68.868 -0.176 0.000 1.256 158 T HN 0.635 nan 8.240 nan 0.000 0.551 159 Y N -1.201 118.938 120.300 -0.268 0.000 2.574 159 Y HA 0.171 4.721 4.550 0.000 0.000 0.294 159 Y C 1.892 177.506 175.900 -0.477 0.000 1.142 159 Y CA 0.753 58.673 58.100 -0.300 0.000 1.314 159 Y CB -1.524 36.816 38.460 -0.200 0.000 0.991 159 Y HN 0.509 nan 8.280 nan 0.000 0.555 160 T N -0.247 113.632 114.554 -1.126 0.000 3.086 160 T HA 0.080 4.430 4.350 0.000 0.000 0.250 160 T C -0.303 174.091 174.700 -0.511 0.000 1.074 160 T CA 0.777 62.341 62.100 -0.893 0.000 0.988 160 T CB -0.489 67.875 68.868 -0.839 0.000 0.988 160 T HN 0.773 nan 8.240 nan 0.000 0.530 161 H N 0.195 119.133 119.070 -0.221 0.000 3.428 161 H HA -0.113 4.443 4.556 0.000 0.000 0.204 161 H C 0.057 175.308 175.328 -0.128 0.000 1.078 161 H CA 0.521 56.489 56.048 -0.134 0.000 1.183 161 H CB -1.886 27.812 29.762 -0.107 0.000 1.132 161 H HN 0.461 nan 8.280 nan 0.000 0.323 162 E N 1.425 121.556 120.200 -0.115 0.000 2.413 162 E HA 0.255 4.605 4.350 0.000 0.000 0.263 162 E C 0.177 176.717 176.600 -0.100 0.000 1.015 162 E CA 0.000 56.331 56.400 -0.116 0.000 0.916 162 E CB 1.274 30.872 29.700 -0.170 0.000 0.947 162 E HN 0.062 nan 8.360 nan 0.000 0.440 163 V N 3.893 123.754 119.914 -0.089 0.000 2.555 163 V HA 0.021 4.142 4.120 0.000 0.000 0.286 163 V C 0.457 176.482 176.094 -0.115 0.000 1.044 163 V CA -0.428 61.822 62.300 -0.083 0.000 1.026 163 V CB 0.730 32.510 31.823 -0.071 0.000 0.981 163 V HN 0.487 nan 8.190 nan 0.000 0.480 164 V N 2.377 122.231 119.914 -0.100 0.000 2.732 164 V HA 0.450 4.570 4.120 0.000 0.000 0.297 164 V C 0.465 176.482 176.094 -0.129 0.000 1.060 164 V CA -0.252 61.977 62.300 -0.117 0.000 1.038 164 V CB 1.327 33.094 31.823 -0.092 0.000 1.003 164 V HN 0.867 nan 8.190 nan 0.000 0.481 165 T N 3.045 117.500 114.554 -0.164 0.000 2.919 165 T HA 0.340 4.690 4.350 0.000 0.000 0.302 165 T C 0.594 175.249 174.700 -0.074 0.000 1.031 165 T CA -0.279 61.674 62.100 -0.244 0.000 1.127 165 T CB 0.519 69.151 68.868 -0.394 0.000 0.952 165 T HN 0.624 nan 8.240 nan 0.000 0.540 166 L N 4.326 125.531 121.223 -0.030 0.000 2.567 166 L HA 0.275 4.615 4.340 0.000 0.000 0.225 166 L C 1.505 178.505 176.870 0.216 0.000 1.119 166 L CA 0.403 55.305 54.840 0.103 0.000 0.871 166 L CB -0.644 41.475 42.059 0.100 0.000 1.036 166 L HN 0.741 nan 8.230 nan 0.000 0.459 167 W N -1.157 120.064 121.300 -0.130 0.000 2.465 167 W HA -0.119 4.541 4.660 0.000 0.000 0.268 167 W C 1.352 177.590 176.519 -0.468 0.000 1.242 167 W CA 0.455 57.571 57.345 -0.383 0.000 1.248 167 W CB -0.892 28.155 29.460 -0.689 0.000 1.118 167 W HN 0.233 nan 8.180 nan 0.000 0.587 168 Y N -0.984 119.550 120.300 0.390 0.000 2.612 168 Y HA 0.272 4.823 4.550 0.000 0.000 0.250 168 Y C 1.123 177.251 175.900 0.381 0.000 1.175 168 Y CA -0.836 57.487 58.100 0.373 0.000 1.205 168 Y CB -0.261 38.341 38.460 0.237 0.000 1.201 168 Y HN -0.338 nan 8.280 nan 0.000 0.532 169 R N 1.724 122.415 120.500 0.317 0.000 2.340 169 R HA 0.604 4.945 4.340 0.000 0.000 0.300 169 R C 0.157 176.389 176.300 -0.113 0.000 1.069 169 R CA -0.180 55.994 56.100 0.123 0.000 0.984 169 R CB 0.514 30.838 30.300 0.039 0.000 1.003 169 R HN 0.205 nan 8.270 nan 0.000 0.459 170 A N 5.901 128.546 122.820 -0.292 0.000 2.366 170 A HA 0.270 4.590 4.320 0.000 0.000 0.249 170 A C -1.639 175.568 177.584 -0.627 0.000 1.084 170 A CA -1.342 50.180 52.037 -0.858 0.000 0.794 170 A CB 0.206 18.914 19.000 -0.486 0.000 1.034 170 A HN 0.790 nan 8.150 nan 0.000 0.491 171 P HA -0.184 nan 4.420 nan 0.000 0.219 171 P C 0.962 178.349 177.300 0.145 0.000 1.150 171 P CA 1.466 64.431 63.100 -0.224 0.000 0.814 171 P CB 0.055 31.690 31.700 -0.108 0.000 0.787 172 E N 0.782 121.117 120.200 0.225 0.000 2.153 172 E HA -0.147 4.203 4.350 0.000 0.000 0.194 172 E C 2.115 178.825 176.600 0.182 0.000 0.988 172 E CA 1.014 57.642 56.400 0.380 0.000 0.811 172 E CB -1.174 28.776 29.700 0.418 0.000 0.746 172 E HN 0.324 nan 8.360 nan 0.000 0.466 173 I N 0.869 121.452 120.570 0.023 0.000 2.353 173 I HA -0.189 3.981 4.170 0.000 0.000 0.248 173 I C 2.560 178.681 176.117 0.007 0.000 1.119 173 I CA 0.691 61.979 61.300 -0.019 0.000 1.417 173 I CB -0.204 37.675 38.000 -0.202 0.000 1.078 173 I HN 0.023 nan 8.210 nan 0.000 0.421 174 L N 0.207 121.420 121.223 -0.018 0.000 2.156 174 L HA -0.116 4.224 4.340 0.000 0.000 0.208 174 L C 2.013 178.913 176.870 0.051 0.000 1.095 174 L CA 0.969 55.798 54.840 -0.018 0.000 0.770 174 L CB -0.245 41.762 42.059 -0.086 0.000 0.914 174 L HN 0.260 nan 8.230 nan 0.000 0.439 175 L N -0.153 121.140 121.223 0.117 0.000 2.627 175 L HA 0.188 4.529 4.340 0.000 0.000 0.232 175 L C 1.150 178.093 176.870 0.122 0.000 1.150 175 L CA 0.344 55.283 54.840 0.164 0.000 0.917 175 L CB -0.376 41.797 42.059 0.191 0.000 1.104 175 L HN 0.454 nan 8.230 nan 0.000 0.445 176 G N -0.287 108.574 108.800 0.102 0.000 2.149 176 G HA2 -0.288 3.672 3.960 0.000 0.000 0.235 176 G HA3 -0.288 3.672 3.960 0.000 0.000 0.235 176 G C 0.204 175.155 174.900 0.086 0.000 1.018 176 G CA -0.001 45.148 45.100 0.083 0.000 0.728 176 G HN 0.361 nan 8.290 nan 0.000 0.508 177 C N 0.410 119.791 119.300 0.134 0.000 2.637 177 C HA 0.549 5.010 4.460 0.000 0.000 0.418 177 C C 2.014 177.067 174.990 0.106 0.000 1.319 177 C CA 0.314 59.420 59.018 0.146 0.000 1.949 177 C CB 0.220 28.103 27.740 0.238 0.000 2.639 177 C HN 0.555 nan 8.230 nan 0.000 0.594 178 K N 2.868 123.177 120.400 -0.152 0.000 2.262 178 K HA 0.021 4.342 4.320 0.000 0.000 0.200 178 K C -0.386 175.669 176.600 -0.908 0.000 1.049 178 K CA 1.305 57.244 56.287 -0.580 0.000 0.979 178 K CB 0.174 32.065 32.500 -1.014 0.000 0.773 178 K HN 0.741 nan 8.250 nan 0.000 0.474 179 Y N 1.023 121.222 120.300 -0.169 0.000 2.635 179 Y HA 0.174 4.725 4.550 0.000 0.000 0.373 179 Y C -0.415 175.406 175.900 -0.132 0.000 1.000 179 Y CA -1.652 56.312 58.100 -0.226 0.000 1.219 179 Y CB -0.413 37.993 38.460 -0.090 0.000 1.294 179 Y HN 0.007 nan 8.280 nan 0.000 0.612 180 Y N -1.361 119.010 120.300 0.118 0.000 2.295 180 Y HA 0.706 5.256 4.550 0.000 0.000 0.331 180 Y C 0.700 176.653 175.900 0.090 0.000 1.311 180 Y CA -1.120 57.045 58.100 0.108 0.000 1.430 180 Y CB 0.549 39.055 38.460 0.076 0.000 1.339 180 Y HN 0.179 nan 8.280 nan 0.000 0.552 181 S N -1.126 114.774 115.700 0.334 0.000 2.748 181 S HA 0.244 4.714 4.470 0.000 0.000 0.299 181 S C 0.987 175.665 174.600 0.130 0.000 1.119 181 S CA -0.194 58.111 58.200 0.176 0.000 0.997 181 S CB 0.712 63.979 63.200 0.111 0.000 1.223 181 S HN 0.898 nan 8.310 nan 0.000 0.541 182 T N -1.977 112.546 114.554 -0.051 0.000 2.977 182 T HA 0.015 4.365 4.350 0.000 0.000 0.271 182 T C 1.912 176.546 174.700 -0.111 0.000 1.105 182 T CA 0.965 62.874 62.100 -0.318 0.000 1.116 182 T CB -1.031 67.375 68.868 -0.771 0.000 0.878 182 T HN 0.884 nan 8.240 nan 0.000 0.509 183 A N 1.460 124.292 122.820 0.019 0.000 1.986 183 A HA -0.011 4.310 4.320 0.000 0.000 0.220 183 A C 2.558 180.238 177.584 0.160 0.000 1.171 183 A CA 1.556 53.656 52.037 0.105 0.000 0.640 183 A CB -1.313 17.749 19.000 0.104 0.000 0.811 183 A HN 0.422 nan 8.150 nan 0.000 0.451 184 V N 0.828 120.818 119.914 0.127 0.000 2.242 184 V HA -0.397 3.723 4.120 0.000 0.000 0.257 184 V C 2.196 178.409 176.094 0.198 0.000 1.073 184 V CA 2.645 65.007 62.300 0.102 0.000 1.058 184 V CB -0.798 31.032 31.823 0.011 0.000 0.664 184 V HN 0.591 nan 8.190 nan 0.000 0.451 185 D N -0.733 119.800 120.400 0.222 0.000 2.178 185 D HA -0.077 4.563 4.640 0.000 0.000 0.202 185 D C 2.073 178.527 176.300 0.256 0.000 0.974 185 D CA 0.854 55.009 54.000 0.259 0.000 0.841 185 D CB -0.168 40.868 40.800 0.393 0.000 0.953 185 D HN 0.331 nan 8.370 nan 0.000 0.478 186 I N 0.461 121.192 120.570 0.269 0.000 2.226 186 I HA -0.224 3.947 4.170 0.000 0.000 0.245 186 I C 2.416 178.679 176.117 0.244 0.000 1.100 186 I CA 0.769 62.204 61.300 0.225 0.000 1.374 186 I CB -1.106 37.015 38.000 0.202 0.000 1.057 186 I HN 0.274 nan 8.210 nan 0.000 0.413 187 W N 2.307 123.666 121.300 0.098 0.000 2.318 187 W HA -0.266 4.394 4.660 0.000 0.000 0.313 187 W C 2.577 179.187 176.519 0.153 0.000 1.221 187 W CA 2.121 59.529 57.345 0.106 0.000 1.266 187 W CB -0.360 29.150 29.460 0.084 0.000 1.150 187 W HN 0.116 nan 8.180 nan 0.000 0.496 188 S N 1.270 117.227 115.700 0.428 0.000 2.370 188 S HA -0.220 4.251 4.470 0.000 0.000 0.226 188 S C 1.956 176.683 174.600 0.211 0.000 1.033 188 S CA 1.448 59.867 58.200 0.366 0.000 1.011 188 S CB -0.842 62.524 63.200 0.277 0.000 0.852 188 S HN 0.320 nan 8.310 nan 0.000 0.457 189 L N 1.090 122.396 121.223 0.138 0.000 2.083 189 L HA -0.086 4.254 4.340 0.000 0.000 0.209 189 L C 2.509 179.460 176.870 0.134 0.000 1.083 189 L CA 1.345 56.245 54.840 0.100 0.000 0.752 189 L CB -0.986 41.125 42.059 0.087 0.000 0.899 189 L HN 0.463 nan 8.230 nan 0.000 0.433 190 G N -0.966 107.887 108.800 0.088 0.000 2.418 190 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 190 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 190 G C 1.594 176.467 174.900 -0.046 0.000 1.158 190 G CA 0.898 46.030 45.100 0.053 0.000 0.771 190 G HN 0.475 nan 8.290 nan 0.000 0.545 191 C N 0.435 119.678 119.300 -0.095 0.000 2.413 191 C HA 0.007 4.467 4.460 0.000 0.000 0.276 191 C C 2.835 177.898 174.990 0.123 0.000 1.248 191 C CA 0.521 59.504 59.018 -0.059 0.000 1.742 191 C CB -0.976 26.840 27.740 0.127 0.000 2.017 191 C HN 0.476 nan 8.230 nan 0.000 0.481 192 I N -0.138 120.576 120.570 0.240 0.000 2.252 192 I HA -0.208 3.962 4.170 0.000 0.000 0.245 192 I C 2.431 178.679 176.117 0.218 0.000 1.102 192 I CA 1.624 63.051 61.300 0.212 0.000 1.385 192 I CB -0.646 37.399 38.000 0.075 0.000 1.064 192 I HN 0.362 nan 8.210 nan 0.000 0.414 193 F N 2.007 121.973 119.950 0.026 0.000 2.063 193 F HA -0.387 4.140 4.527 0.000 0.000 0.298 193 F C 2.621 178.402 175.800 -0.033 0.000 1.109 193 F CA 1.551 59.559 58.000 0.014 0.000 1.212 193 F CB -0.010 38.977 39.000 -0.022 0.000 0.973 193 F HN 0.068 nan 8.300 nan 0.000 0.480 194 A N -0.322 122.351 122.820 -0.245 0.000 1.972 194 A HA -0.275 4.045 4.320 0.000 0.000 0.219 194 A C 2.043 179.501 177.584 -0.210 0.000 1.169 194 A CA 1.850 53.657 52.037 -0.384 0.000 0.635 194 A CB -0.936 17.790 19.000 -0.457 0.000 0.810 194 A HN 0.652 nan 8.150 nan 0.000 0.446 195 E N -0.544 119.610 120.200 -0.077 0.000 2.150 195 E HA -0.152 4.198 4.350 0.000 0.000 0.193 195 E C 2.003 178.617 176.600 0.025 0.000 0.985 195 E CA 1.137 57.526 56.400 -0.018 0.000 0.814 195 E CB -0.185 29.576 29.700 0.101 0.000 0.752 195 E HN 0.693 nan 8.360 nan 0.000 0.466 196 M N 0.427 120.081 119.600 0.090 0.000 2.175 196 M HA -0.139 4.341 4.480 0.000 0.000 0.264 196 M C 2.495 178.836 176.300 0.068 0.000 1.063 196 M CA 1.377 56.750 55.300 0.122 0.000 1.119 196 M CB -0.268 32.475 32.600 0.239 0.000 1.377 196 M HN 0.183 nan 8.290 nan 0.000 0.415 197 V N -2.119 117.801 119.914 0.010 0.000 2.453 197 V HA -0.111 4.010 4.120 0.000 0.000 0.247 197 V C 2.237 178.295 176.094 -0.061 0.000 1.048 197 V CA 1.986 64.272 62.300 -0.022 0.000 1.049 197 V CB -1.764 29.999 31.823 -0.100 0.000 0.672 197 V HN 0.572 nan 8.190 nan 0.000 0.457 198 T N -2.814 111.677 114.554 -0.105 0.000 3.081 198 T HA 0.121 4.471 4.350 0.000 0.000 0.255 198 T C 1.173 175.823 174.700 -0.084 0.000 1.113 198 T CA 0.465 62.497 62.100 -0.113 0.000 1.082 198 T CB -0.402 68.365 68.868 -0.170 0.000 0.939 198 T HN 0.586 nan 8.240 nan 0.000 0.506 199 R N 0.129 120.595 120.500 -0.057 0.000 3.651 199 R HA -0.136 4.204 4.340 0.000 0.000 0.292 199 R C -0.002 176.268 176.300 -0.050 0.000 1.161 199 R CA 0.701 56.777 56.100 -0.040 0.000 0.787 199 R CB -1.931 28.343 30.300 -0.042 0.000 1.249 199 R HN 0.608 nan 8.270 nan 0.000 0.476 200 R N -0.144 120.311 120.500 -0.076 0.000 2.604 200 R HA 0.576 4.916 4.340 0.000 0.000 0.270 200 R C -1.102 175.108 176.300 -0.150 0.000 1.052 200 R CA 0.038 56.073 56.100 -0.107 0.000 0.902 200 R CB 1.583 31.800 30.300 -0.139 0.000 1.233 200 R HN 0.156 nan 8.270 nan 0.000 0.455 201 A N 3.135 125.844 122.820 -0.183 0.000 2.445 201 A HA 0.123 4.443 4.320 0.000 0.000 0.242 201 A C 0.757 178.098 177.584 -0.405 0.000 1.075 201 A CA -0.337 51.550 52.037 -0.251 0.000 0.777 201 A CB 0.451 19.179 19.000 -0.453 0.000 1.013 201 A HN 0.740 nan 8.150 nan 0.000 0.493 202 L N 1.329 122.274 121.223 -0.463 0.000 2.072 202 L HA 0.215 4.555 4.340 0.000 0.000 0.205 202 L C -0.019 176.380 176.870 -0.786 0.000 1.079 202 L CA 1.828 56.228 54.840 -0.733 0.000 0.752 202 L CB -0.301 41.168 42.059 -0.984 0.000 0.906 202 L HN 0.575 nan 8.230 nan 0.000 0.436 203 F N 1.186 120.888 119.950 -0.414 0.000 2.710 203 F HA 0.400 4.927 4.527 0.000 0.000 0.345 203 F C -2.174 173.239 175.800 -0.645 0.000 1.362 203 F CA -2.653 55.105 58.000 -0.403 0.000 1.175 203 F CB 0.369 39.242 39.000 -0.211 0.000 1.561 203 F HN 0.007 nan 8.300 nan 0.000 0.593 204 P HA 0.163 nan 4.420 nan 0.000 0.225 204 P C 0.560 177.436 177.300 -0.707 0.000 1.813 204 P CA 0.253 62.354 63.100 -1.665 0.000 1.013 204 P CB 0.419 31.233 31.700 -1.478 0.000 1.961 205 G N 2.056 110.687 108.800 -0.282 0.000 2.527 205 G HA2 0.208 4.168 3.960 0.000 0.000 0.248 205 G HA3 0.208 4.168 3.960 0.000 0.000 0.248 205 G C 0.337 175.381 174.900 0.240 0.000 1.231 205 G CA -0.398 44.707 45.100 0.008 0.000 0.838 205 G HN 0.331 nan 8.290 nan 0.000 0.570 206 D N -1.801 118.667 120.400 0.113 0.000 2.535 206 D HA 0.204 4.844 4.640 0.000 0.000 0.229 206 D C 0.522 176.847 176.300 0.042 0.000 1.238 206 D CA 0.101 54.176 54.000 0.126 0.000 0.824 206 D CB 0.114 40.979 40.800 0.109 0.000 1.045 206 D HN 0.495 nan 8.370 nan 0.000 0.500 207 S N -1.703 113.998 115.700 0.002 0.000 2.636 207 S HA 0.288 4.758 4.470 0.000 0.000 0.266 207 S C 0.330 174.881 174.600 -0.083 0.000 1.147 207 S CA -0.844 57.331 58.200 -0.041 0.000 0.815 207 S CB 1.255 64.417 63.200 -0.064 0.000 1.119 207 S HN -0.128 nan 8.310 nan 0.000 0.470 208 E N -0.315 119.825 120.200 -0.100 0.000 2.152 208 E HA -0.023 4.327 4.350 0.000 0.000 0.192 208 E C 1.454 177.903 176.600 -0.251 0.000 0.983 208 E CA 1.071 57.390 56.400 -0.136 0.000 0.818 208 E CB -0.180 29.460 29.700 -0.099 0.000 0.758 208 E HN 0.526 nan 8.360 nan 0.000 0.467 209 I N 1.141 121.527 120.570 -0.307 0.000 2.584 209 I HA -0.135 4.035 4.170 0.000 0.000 0.255 209 I C 1.710 177.435 176.117 -0.653 0.000 1.145 209 I CA 1.060 62.010 61.300 -0.582 0.000 1.462 209 I CB 0.059 37.682 38.000 -0.629 0.000 1.102 209 I HN -0.076 nan 8.210 nan 0.000 0.433 210 D N -0.175 120.009 120.400 -0.360 0.000 2.123 210 D HA -0.305 4.335 4.640 0.000 0.000 0.196 210 D C 2.144 178.310 176.300 -0.224 0.000 0.992 210 D CA 1.509 55.374 54.000 -0.224 0.000 0.833 210 D CB -0.045 40.688 40.800 -0.112 0.000 0.954 210 D HN 0.345 nan 8.370 nan 0.000 0.455 211 Q N -0.355 119.318 119.800 -0.211 0.000 2.061 211 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 211 Q C 2.022 177.806 176.000 -0.359 0.000 0.984 211 Q CA 1.235 56.916 55.803 -0.204 0.000 0.846 211 Q CB -0.671 27.996 28.738 -0.118 0.000 0.902 211 Q HN 0.398 nan 8.270 nan 0.000 0.421 212 L N -0.590 120.362 121.223 -0.453 0.000 2.046 212 L HA -0.075 4.265 4.340 0.000 0.000 0.208 212 L C 1.860 178.177 176.870 -0.921 0.000 1.077 212 L CA 1.651 56.063 54.840 -0.713 0.000 0.747 212 L CB -0.694 40.929 42.059 -0.727 0.000 0.896 212 L HN 0.257 nan 8.230 nan 0.000 0.432 213 F N 0.013 119.468 119.950 -0.825 0.000 2.293 213 F HA -0.063 4.464 4.527 0.000 0.000 0.300 213 F C 2.571 177.933 175.800 -0.729 0.000 1.086 213 F CA 0.742 58.280 58.000 -0.770 0.000 1.375 213 F CB -1.016 37.762 39.000 -0.370 0.000 1.045 213 F HN 0.142 nan 8.300 nan 0.000 0.516 214 R N 0.174 120.474 120.500 -0.333 0.000 2.096 214 R HA -0.128 4.212 4.340 0.000 0.000 0.235 214 R C 2.220 178.272 176.300 -0.413 0.000 1.127 214 R CA 1.330 57.245 56.100 -0.310 0.000 0.968 214 R CB -0.462 29.735 30.300 -0.171 0.000 0.861 214 R HN 0.275 nan 8.270 nan 0.000 0.440 215 I N 0.124 120.304 120.570 -0.650 0.000 2.226 215 I HA -0.261 3.909 4.170 0.000 0.000 0.245 215 I C 1.745 177.828 176.117 -0.057 0.000 1.100 215 I CA 1.129 61.991 61.300 -0.731 0.000 1.374 215 I CB -0.334 37.313 38.000 -0.587 0.000 1.057 215 I HN 0.022 nan 8.210 nan 0.000 0.413 216 F N 1.557 121.391 119.950 -0.194 0.000 2.126 216 F HA -0.171 4.356 4.527 0.000 0.000 0.299 216 F C 2.666 178.282 175.800 -0.306 0.000 1.096 216 F CA 1.158 59.089 58.000 -0.115 0.000 1.255 216 F CB -1.343 37.570 39.000 -0.146 0.000 0.997 216 F HN 0.029 nan 8.300 nan 0.000 0.479 217 R N -0.618 119.551 120.500 -0.551 0.000 2.105 217 R HA -0.116 4.224 4.340 0.000 0.000 0.239 217 R C 2.003 178.211 176.300 -0.152 0.000 1.135 217 R CA 1.899 57.621 56.100 -0.630 0.000 0.967 217 R CB -0.849 29.021 30.300 -0.717 0.000 0.861 217 R HN 0.240 nan 8.270 nan 0.000 0.442 218 T N 0.625 115.162 114.554 -0.028 0.000 2.939 218 T HA 0.118 4.468 4.350 0.000 0.000 0.254 218 T C 1.549 176.321 174.700 0.120 0.000 1.041 218 T CA 0.664 62.800 62.100 0.060 0.000 1.142 218 T CB 0.200 69.180 68.868 0.186 0.000 0.874 218 T HN 0.102 nan 8.240 nan 0.000 0.452 219 L N 0.647 122.001 121.223 0.218 0.000 2.640 219 L HA 0.414 4.754 4.340 0.000 0.000 0.230 219 L C 1.042 178.158 176.870 0.410 0.000 1.123 219 L CA -0.383 54.627 54.840 0.283 0.000 0.900 219 L CB -0.310 41.865 42.059 0.194 0.000 1.146 219 L HN 0.399 nan 8.230 nan 0.000 0.484 220 G N 0.290 109.296 108.800 0.344 0.000 2.719 220 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 220 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 220 G C -0.280 174.759 174.900 0.231 0.000 1.201 220 G CA -0.875 44.406 45.100 0.301 0.000 0.768 220 G HN -0.048 nan 8.290 nan 0.000 0.629 221 T N 4.668 119.276 114.554 0.091 0.000 2.888 221 T HA 0.493 4.843 4.350 0.000 0.000 0.301 221 T C -1.229 173.276 174.700 -0.325 0.000 1.001 221 T CA 0.247 62.145 62.100 -0.337 0.000 1.147 221 T CB 1.208 69.943 68.868 -0.221 0.000 0.931 221 T HN 0.667 nan 8.240 nan 0.000 0.541 222 P HA 0.331 nan 4.420 nan 0.000 0.277 222 P C -1.020 176.158 177.300 -0.204 0.000 1.240 222 P CA -0.450 62.366 63.100 -0.474 0.000 0.798 222 P CB 0.917 32.145 31.700 -0.786 0.000 0.979 223 D N -0.295 120.049 120.400 -0.093 0.000 2.714 223 D HA 0.151 4.791 4.640 0.000 0.000 0.278 223 D C 0.733 176.993 176.300 -0.067 0.000 1.102 223 D CA -0.585 53.364 54.000 -0.086 0.000 1.108 223 D CB 0.158 40.936 40.800 -0.038 0.000 1.444 223 D HN 0.145 nan 8.370 nan 0.000 0.568 224 E N -0.581 119.562 120.200 -0.095 0.000 2.409 224 E HA -0.055 4.295 4.350 0.000 0.000 0.198 224 E C 1.807 178.413 176.600 0.010 0.000 1.024 224 E CA 0.739 57.102 56.400 -0.063 0.000 0.861 224 E CB -0.013 29.636 29.700 -0.086 0.000 0.788 224 E HN 0.434 nan 8.360 nan 0.000 0.521 225 V N -0.642 119.287 119.914 0.024 0.000 2.446 225 V HA -0.113 4.007 4.120 0.000 0.000 0.244 225 V C 2.339 178.482 176.094 0.082 0.000 1.039 225 V CA 1.380 63.706 62.300 0.044 0.000 1.045 225 V CB -0.466 31.381 31.823 0.038 0.000 0.681 225 V HN 0.130 nan 8.190 nan 0.000 0.459 226 V N -4.020 115.960 119.914 0.111 0.000 2.719 226 V HA 0.080 4.200 4.120 0.000 0.000 0.252 226 V C 1.206 177.438 176.094 0.230 0.000 1.065 226 V CA 1.042 63.437 62.300 0.157 0.000 1.086 226 V CB -0.641 31.308 31.823 0.210 0.000 0.700 226 V HN 0.693 nan 8.190 nan 0.000 0.467 227 W N 2.476 123.776 121.300 -0.000 0.000 2.492 227 W HA 0.622 5.282 4.660 0.000 0.000 0.287 227 W C -3.322 173.174 176.519 -0.039 0.000 1.008 227 W CA -3.572 53.775 57.345 0.003 0.000 1.557 227 W CB 0.822 30.278 29.460 -0.008 0.000 1.419 227 W HN 0.083 nan 8.180 nan 0.000 0.408 228 P HA 0.180 nan 4.420 nan 0.000 0.257 228 P C 0.868 178.206 177.300 0.062 0.000 1.189 228 P CA 2.495 65.670 63.100 0.125 0.000 0.780 228 P CB 0.503 32.272 31.700 0.116 0.000 0.772 229 G N 1.677 110.410 108.800 -0.111 0.000 2.259 229 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 229 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 229 G C 1.043 175.645 174.900 -0.497 0.000 1.001 229 G CA 0.109 45.081 45.100 -0.214 0.000 0.627 229 G HN 0.329 nan 8.290 nan 0.000 0.501 230 V N 1.483 120.919 119.914 -0.797 0.000 2.231 230 V HA -0.276 3.844 4.120 0.000 0.000 0.250 230 V C 2.901 178.416 176.094 -0.966 0.000 1.058 230 V CA 3.304 64.903 62.300 -1.170 0.000 1.022 230 V CB -1.489 29.731 31.823 -1.005 0.000 0.640 230 V HN 0.518 nan 8.190 nan 0.000 0.445 231 T N 0.005 113.955 114.554 -1.007 0.000 2.792 231 T HA -0.206 4.144 4.350 0.000 0.000 0.268 231 T C 1.802 176.201 174.700 -0.501 0.000 1.059 231 T CA 1.926 63.397 62.100 -1.049 0.000 1.136 231 T CB -0.307 68.214 68.868 -0.579 0.000 0.846 231 T HN 0.581 nan 8.240 nan 0.000 0.489 232 S N 0.239 115.722 115.700 -0.361 0.000 2.548 232 S HA 0.264 4.734 4.470 0.000 0.000 0.215 232 S C 0.725 175.257 174.600 -0.114 0.000 0.976 232 S CA -0.060 58.035 58.200 -0.176 0.000 0.908 232 S CB -0.041 63.078 63.200 -0.136 0.000 0.781 232 S HN 0.355 nan 8.310 nan 0.000 0.519 233 M N 1.866 121.370 119.600 -0.160 0.000 2.252 233 M HA 0.132 4.612 4.480 0.000 0.000 0.333 233 M C -1.569 174.747 176.300 0.026 0.000 1.111 233 M CA -1.813 53.449 55.300 -0.064 0.000 1.140 233 M CB -0.706 31.840 32.600 -0.090 0.000 1.538 233 M HN -0.140 nan 8.290 nan 0.000 0.448 234 P HA -0.179 nan 4.420 nan 0.000 0.215 234 P C 0.258 177.588 177.300 0.051 0.000 1.163 234 P CA 1.559 64.685 63.100 0.043 0.000 0.894 234 P CB 0.192 31.918 31.700 0.043 0.000 0.791 235 D N -3.240 117.210 120.400 0.084 0.000 2.342 235 D HA 0.032 4.672 4.640 0.000 0.000 0.221 235 D C 0.204 176.580 176.300 0.127 0.000 1.101 235 D CA -0.209 53.849 54.000 0.096 0.000 0.837 235 D CB -0.595 40.276 40.800 0.118 0.000 0.938 235 D HN 0.224 nan 8.370 nan 0.000 0.508 236 Y N 2.071 122.345 120.300 -0.043 0.000 2.411 236 Y HA 0.150 4.700 4.550 0.000 0.000 0.333 236 Y C -0.005 175.583 175.900 -0.521 0.000 1.186 236 Y CA 0.008 57.973 58.100 -0.225 0.000 1.381 236 Y CB 0.564 38.916 38.460 -0.180 0.000 1.273 236 Y HN -0.368 nan 8.280 nan 0.000 0.546 237 K N 7.650 126.739 120.400 -2.184 0.000 2.502 237 K HA 0.252 4.572 4.320 0.000 0.000 0.254 237 K C -2.251 173.428 176.600 -1.534 0.000 0.947 237 K CA -2.011 53.400 56.287 -1.460 0.000 0.834 237 K CB 1.572 33.417 32.500 -1.092 0.000 1.112 237 K HN 0.411 nan 8.250 nan 0.000 0.427 238 P HA -0.265 nan 4.420 nan 0.000 0.219 238 P C 0.965 178.102 177.300 -0.272 0.000 1.149 238 P CA 1.601 64.494 63.100 -0.346 0.000 0.835 238 P CB 0.279 31.895 31.700 -0.139 0.000 0.778 239 S N -3.213 112.314 115.700 -0.289 0.000 2.603 239 S HA 0.023 4.493 4.470 0.000 0.000 0.220 239 S C 0.529 175.155 174.600 0.044 0.000 0.967 239 S CA -0.329 57.806 58.200 -0.108 0.000 0.920 239 S CB -0.984 62.176 63.200 -0.067 0.000 0.773 239 S HN -0.140 nan 8.310 nan 0.000 0.529 240 F N 3.613 123.499 119.950 -0.106 0.000 2.623 240 F HA 0.318 4.845 4.527 0.000 0.000 0.383 240 F C -1.982 173.676 175.800 -0.237 0.000 1.077 240 F CA -2.657 55.325 58.000 -0.030 0.000 1.268 240 F CB -0.957 38.101 39.000 0.097 0.000 1.053 240 F HN 0.058 nan 8.300 nan 0.000 0.571 241 P HA 0.032 nan 4.420 nan 0.000 0.267 241 P C -0.916 176.027 177.300 -0.595 0.000 1.200 241 P CA 0.006 62.668 63.100 -0.729 0.000 0.772 241 P CB 0.415 31.184 31.700 -1.552 0.000 0.855 242 K N 2.621 122.734 120.400 -0.479 0.000 2.404 242 K HA 0.256 4.576 4.320 0.000 0.000 0.257 242 K C -0.443 176.055 176.600 -0.170 0.000 1.026 242 K CA -0.363 55.790 56.287 -0.224 0.000 0.951 242 K CB 0.958 33.388 32.500 -0.117 0.000 1.203 242 K HN 0.493 nan 8.250 nan 0.000 0.446 243 W N 1.300 122.559 121.300 -0.068 0.000 2.283 243 W HA 0.440 5.100 4.660 0.000 0.000 0.341 243 W C 0.425 176.949 176.519 0.008 0.000 1.206 243 W CA -0.884 56.449 57.345 -0.020 0.000 1.294 243 W CB 1.128 30.592 29.460 0.007 0.000 1.154 243 W HN 0.465 nan 8.180 nan 0.000 0.613 244 A N 2.129 125.117 122.820 0.281 0.000 2.282 244 A HA 0.520 4.840 4.320 0.000 0.000 0.319 244 A C -0.029 177.669 177.584 0.190 0.000 1.121 244 A CA -0.772 51.376 52.037 0.186 0.000 0.836 244 A CB 0.734 19.812 19.000 0.129 0.000 1.146 244 A HN 0.689 nan 8.150 nan 0.000 0.494 245 R N 0.750 121.354 120.500 0.173 0.000 2.543 245 R HA 0.169 4.509 4.340 0.000 0.000 0.277 245 R C -0.557 175.823 176.300 0.134 0.000 1.074 245 R CA -0.253 55.955 56.100 0.179 0.000 1.076 245 R CB 0.366 30.788 30.300 0.204 0.000 0.993 245 R HN 0.730 nan 8.270 nan 0.000 0.459 246 Q N 1.963 121.826 119.800 0.105 0.000 2.259 246 Q HA 0.062 4.402 4.340 0.000 0.000 0.246 246 Q C -0.740 175.304 176.000 0.074 0.000 0.920 246 Q CA -0.369 55.467 55.803 0.055 0.000 0.895 246 Q CB 1.114 29.844 28.738 -0.014 0.000 1.220 246 Q HN 0.569 nan 8.270 nan 0.000 0.439 247 D N 0.942 121.378 120.400 0.061 0.000 2.450 247 D HA -0.085 4.555 4.640 0.000 0.000 0.247 247 D C 0.057 176.396 176.300 0.066 0.000 1.162 247 D CA 0.268 54.318 54.000 0.083 0.000 0.879 247 D CB 0.219 41.050 40.800 0.052 0.000 1.163 247 D HN 0.473 nan 8.370 nan 0.000 0.472 248 F N 2.141 122.068 119.950 -0.038 0.000 2.661 248 F HA -0.081 4.446 4.527 0.000 0.000 0.298 248 F C 2.316 178.058 175.800 -0.096 0.000 1.137 248 F CA 0.800 58.757 58.000 -0.073 0.000 1.454 248 F CB 0.303 39.258 39.000 -0.076 0.000 1.103 248 F HN 0.430 nan 8.300 nan 0.000 0.577 249 S N -0.224 115.545 115.700 0.116 0.000 2.562 249 S HA -0.111 4.359 4.470 0.000 0.000 0.221 249 S C 1.527 176.104 174.600 -0.039 0.000 0.975 249 S CA 0.484 58.705 58.200 0.035 0.000 0.918 249 S CB -0.538 62.684 63.200 0.036 0.000 0.772 249 S HN 0.621 nan 8.310 nan 0.000 0.531 250 K N 1.217 121.575 120.400 -0.070 0.000 2.358 250 K HA 0.264 4.584 4.320 0.000 0.000 0.197 250 K C 1.520 178.009 176.600 -0.184 0.000 1.025 250 K CA 0.569 56.793 56.287 -0.106 0.000 1.104 250 K CB 0.086 32.538 32.500 -0.081 0.000 0.855 250 K HN 0.321 nan 8.250 nan 0.000 0.531 251 V N -2.573 117.167 119.914 -0.291 0.000 2.788 251 V HA 0.099 4.219 4.120 0.000 0.000 0.251 251 V C 1.223 177.091 176.094 -0.377 0.000 1.068 251 V CA 0.284 62.340 62.300 -0.408 0.000 1.090 251 V CB 0.391 31.794 31.823 -0.699 0.000 0.710 251 V HN 0.101 nan 8.190 nan 0.000 0.467 252 V N 2.639 122.365 119.914 -0.313 0.000 2.872 252 V HA 0.337 4.458 4.120 0.000 0.000 0.367 252 V C -2.382 173.605 176.094 -0.178 0.000 1.343 252 V CA -1.134 61.000 62.300 -0.276 0.000 1.219 252 V CB 1.131 32.755 31.823 -0.331 0.000 1.308 252 V HN 0.464 nan 8.190 nan 0.000 0.610 253 P HA 0.224 nan 4.420 nan 0.000 0.268 253 P C -2.544 174.704 177.300 -0.086 0.000 1.205 253 P CA -0.699 62.346 63.100 -0.091 0.000 0.771 253 P CB 0.883 32.535 31.700 -0.080 0.000 0.858 254 P HA 0.318 nan 4.420 nan 0.000 0.235 254 P C 0.144 177.431 177.300 -0.021 0.000 1.870 254 P CA -0.489 62.590 63.100 -0.036 0.000 1.086 254 P CB 0.217 31.903 31.700 -0.022 0.000 1.797 255 L N 1.728 122.922 121.223 -0.048 0.000 2.514 255 L HA -0.032 4.308 4.340 0.000 0.000 0.280 255 L C 1.104 177.979 176.870 0.008 0.000 1.223 255 L CA 0.297 55.122 54.840 -0.025 0.000 0.864 255 L CB 0.336 42.319 42.059 -0.126 0.000 1.118 255 L HN 0.273 nan 8.230 nan 0.000 0.494 256 D N 0.960 121.400 120.400 0.067 0.000 2.393 256 D HA -0.074 4.566 4.640 0.000 0.000 0.246 256 D C 0.778 177.102 176.300 0.041 0.000 1.275 256 D CA -0.435 53.604 54.000 0.065 0.000 0.979 256 D CB 0.532 41.397 40.800 0.108 0.000 1.101 256 D HN 0.502 nan 8.370 nan 0.000 0.505 257 E N -0.718 119.508 120.200 0.044 0.000 2.110 257 E HA -0.195 4.155 4.350 0.000 0.000 0.193 257 E C 1.146 177.768 176.600 0.037 0.000 0.988 257 E CA 1.451 57.865 56.400 0.024 0.000 0.804 257 E CB -0.200 29.516 29.700 0.026 0.000 0.745 257 E HN 0.445 nan 8.360 nan 0.000 0.458 258 D N -0.700 119.770 120.400 0.116 0.000 2.144 258 D HA -0.098 4.542 4.640 0.000 0.000 0.200 258 D C 1.853 178.145 176.300 -0.013 0.000 0.978 258 D CA 1.352 55.477 54.000 0.208 0.000 0.833 258 D CB -0.597 40.417 40.800 0.357 0.000 0.961 258 D HN 0.382 nan 8.370 nan 0.000 0.470 259 G N 0.767 109.456 108.800 -0.184 0.000 2.442 259 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 259 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 259 G C 1.734 176.409 174.900 -0.374 0.000 1.141 259 G CA 0.340 45.072 45.100 -0.614 0.000 0.763 259 G HN 0.249 nan 8.290 nan 0.000 0.554 260 R N 0.048 120.414 120.500 -0.223 0.000 2.153 260 R HA 0.108 4.449 4.340 0.000 0.000 0.218 260 R C 2.802 178.888 176.300 -0.357 0.000 1.072 260 R CA 0.838 56.802 56.100 -0.227 0.000 0.990 260 R CB -0.259 29.983 30.300 -0.098 0.000 0.889 260 R HN 0.364 nan 8.270 nan 0.000 0.452 261 S N 1.239 116.798 115.700 -0.235 0.000 2.356 261 S HA -0.099 4.371 4.470 0.000 0.000 0.223 261 S C 1.846 176.259 174.600 -0.312 0.000 1.032 261 S CA 0.952 59.037 58.200 -0.191 0.000 1.005 261 S CB -0.098 63.149 63.200 0.079 0.000 0.867 261 S HN 0.302 nan 8.310 nan 0.000 0.449 262 L N 0.808 121.725 121.223 -0.511 0.000 1.994 262 L HA -0.036 4.305 4.340 0.000 0.000 0.208 262 L C 2.523 179.208 176.870 -0.308 0.000 1.071 262 L CA 1.523 55.992 54.840 -0.619 0.000 0.745 262 L CB -0.457 41.133 42.059 -0.782 0.000 0.892 262 L HN 0.424 nan 8.230 nan 0.000 0.431 263 L N -0.409 120.677 121.223 -0.229 0.000 1.989 263 L HA -0.270 4.071 4.340 0.000 0.000 0.211 263 L C 2.859 179.586 176.870 -0.237 0.000 1.071 263 L CA 2.126 56.881 54.840 -0.142 0.000 0.749 263 L CB -0.292 41.661 42.059 -0.176 0.000 0.890 263 L HN 0.496 nan 8.230 nan 0.000 0.431 264 S N -1.278 114.105 115.700 -0.528 0.000 2.402 264 S HA -0.237 4.233 4.470 0.000 0.000 0.229 264 S C 1.708 175.923 174.600 -0.643 0.000 1.021 264 S CA 0.943 58.733 58.200 -0.683 0.000 0.974 264 S CB -0.405 62.063 63.200 -1.221 0.000 0.800 264 S HN 0.555 nan 8.310 nan 0.000 0.484 265 Q N 0.432 119.882 119.800 -0.583 0.000 2.224 265 Q HA 0.104 4.444 4.340 0.000 0.000 0.203 265 Q C 2.093 177.879 176.000 -0.358 0.000 0.970 265 Q CA 1.312 56.724 55.803 -0.651 0.000 0.865 265 Q CB -0.416 28.162 28.738 -0.266 0.000 0.922 265 Q HN 0.647 nan 8.270 nan 0.000 0.445 266 M N -0.155 119.317 119.600 -0.213 0.000 2.419 266 M HA -0.034 4.446 4.480 0.000 0.000 0.264 266 M C 1.132 177.380 176.300 -0.087 0.000 1.082 266 M CA 0.949 56.203 55.300 -0.078 0.000 1.119 266 M CB 0.323 32.903 32.600 -0.035 0.000 1.398 266 M HN 0.133 nan 8.290 nan 0.000 0.453 267 L N -0.712 120.387 121.223 -0.207 0.000 2.818 267 L HA 0.170 4.510 4.340 0.000 0.000 0.243 267 L C 0.023 176.911 176.870 0.031 0.000 1.185 267 L CA -0.522 54.166 54.840 -0.254 0.000 0.988 267 L CB -0.525 41.290 42.059 -0.406 0.000 1.292 267 L HN 0.158 nan 8.230 nan 0.000 0.519 268 H N -0.654 118.445 119.070 0.048 0.000 2.972 268 H HA -0.048 4.508 4.556 0.000 0.000 0.343 268 H C 0.623 175.969 175.328 0.029 0.000 1.054 268 H CA 0.493 56.560 56.048 0.032 0.000 1.412 268 H CB 0.675 30.448 29.762 0.019 0.000 1.385 268 H HN 0.038 nan 8.280 nan 0.000 0.600 269 Y N 0.478 120.841 120.300 0.104 0.000 2.114 269 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 269 Y C 1.456 176.749 175.900 -1.012 0.000 1.143 269 Y CA 1.483 59.367 58.100 -0.360 0.000 1.135 269 Y CB -0.055 38.287 38.460 -0.197 0.000 0.980 269 Y HN 0.561 nan 8.280 nan 0.000 0.499 270 D N 1.744 121.804 120.400 -0.565 0.000 2.363 270 D HA -0.002 4.638 4.640 0.000 0.000 0.263 270 D C -1.748 174.366 176.300 -0.309 0.000 1.258 270 D CA -1.901 51.684 54.000 -0.692 0.000 0.907 270 D CB 0.933 41.588 40.800 -0.242 0.000 1.107 270 D HN 0.112 nan 8.370 nan 0.000 0.495 271 P HA -0.121 nan 4.420 nan 0.000 0.228 271 P C 0.647 177.964 177.300 0.029 0.000 1.151 271 P CA 0.639 63.712 63.100 -0.045 0.000 0.770 271 P CB 0.367 32.078 31.700 0.018 0.000 0.786 272 N N 0.211 118.928 118.700 0.028 0.000 2.494 272 N HA -0.034 4.706 4.740 0.000 0.000 0.182 272 N C 1.304 176.837 175.510 0.037 0.000 1.076 272 N CA 0.771 53.848 53.050 0.046 0.000 0.908 272 N CB 0.098 38.618 38.487 0.057 0.000 0.967 272 N HN 0.358 nan 8.380 nan 0.000 0.449 273 K N 0.664 121.073 120.400 0.015 0.000 2.360 273 K HA 0.093 4.413 4.320 0.000 0.000 0.196 273 K C 0.549 177.241 176.600 0.154 0.000 1.049 273 K CA -0.172 56.125 56.287 0.016 0.000 1.049 273 K CB 0.619 33.037 32.500 -0.138 0.000 0.881 273 K HN 0.214 nan 8.250 nan 0.000 0.542 274 R N 0.884 121.481 120.500 0.161 0.000 2.577 274 R HA 0.309 4.649 4.340 0.000 0.000 0.269 274 R C 0.057 176.459 176.300 0.169 0.000 1.084 274 R CA -0.634 55.613 56.100 0.246 0.000 1.163 274 R CB 0.663 31.090 30.300 0.210 0.000 1.100 274 R HN -0.064 nan 8.270 nan 0.000 0.547 275 I N 1.668 122.326 120.570 0.147 0.000 2.696 275 I HA -0.019 4.151 4.170 0.000 0.000 0.284 275 I C 0.376 176.565 176.117 0.119 0.000 1.129 275 I CA 0.061 61.436 61.300 0.126 0.000 1.410 275 I CB 1.067 39.128 38.000 0.102 0.000 1.399 275 I HN 0.999 nan 8.210 nan 0.000 0.579 276 S N 5.577 121.344 115.700 0.113 0.000 2.655 276 S HA 0.400 4.870 4.470 0.000 0.000 0.265 276 S C 1.086 175.754 174.600 0.113 0.000 1.240 276 S CA -0.160 58.109 58.200 0.114 0.000 0.986 276 S CB 1.520 64.778 63.200 0.095 0.000 0.985 276 S HN 0.815 nan 8.310 nan 0.000 0.562 277 A N 1.188 124.082 122.820 0.122 0.000 1.908 277 A HA -0.105 4.215 4.320 0.000 0.000 0.218 277 A C 2.201 179.795 177.584 0.017 0.000 1.181 277 A CA 1.603 53.678 52.037 0.063 0.000 0.627 277 A CB -0.867 18.160 19.000 0.046 0.000 0.818 277 A HN 0.759 nan 8.150 nan 0.000 0.445 278 K N 0.050 120.469 120.400 0.031 0.000 2.001 278 K HA -0.029 4.291 4.320 0.000 0.000 0.208 278 K C 2.209 178.840 176.600 0.050 0.000 1.048 278 K CA 1.569 57.864 56.287 0.013 0.000 0.932 278 K CB -0.730 31.783 32.500 0.021 0.000 0.715 278 K HN 0.341 nan 8.250 nan 0.000 0.437 279 A N 1.002 123.870 122.820 0.080 0.000 1.972 279 A HA -0.092 4.228 4.320 0.000 0.000 0.219 279 A C 2.323 180.009 177.584 0.171 0.000 1.169 279 A CA 2.123 54.228 52.037 0.115 0.000 0.635 279 A CB -0.630 18.438 19.000 0.114 0.000 0.810 279 A HN 0.425 nan 8.150 nan 0.000 0.446 280 A N -0.985 121.935 122.820 0.167 0.000 2.019 280 A HA 0.010 4.330 4.320 0.000 0.000 0.219 280 A C 1.919 179.724 177.584 0.369 0.000 1.164 280 A CA 1.538 53.731 52.037 0.260 0.000 0.644 280 A CB -0.404 18.715 19.000 0.199 0.000 0.805 280 A HN 0.426 nan 8.150 nan 0.000 0.449 281 L N -1.003 120.318 121.223 0.163 0.000 2.376 281 L HA 0.090 4.430 4.340 0.000 0.000 0.219 281 L C 2.465 179.519 176.870 0.307 0.000 1.133 281 L CA 1.360 56.246 54.840 0.076 0.000 0.816 281 L CB -0.473 41.497 42.059 -0.149 0.000 0.933 281 L HN 0.365 nan 8.230 nan 0.000 0.449 282 A N -2.697 120.291 122.820 0.280 0.000 2.251 282 A HA -0.038 4.282 4.320 0.000 0.000 0.209 282 A C 1.014 178.784 177.584 0.309 0.000 1.187 282 A CA -0.147 52.048 52.037 0.264 0.000 0.823 282 A CB -0.772 18.326 19.000 0.163 0.000 0.846 282 A HN 0.384 nan 8.150 nan 0.000 0.486 283 H N 0.656 119.940 119.070 0.357 0.000 2.848 283 H HA 0.105 4.661 4.556 0.000 0.000 0.341 283 H C -1.744 173.718 175.328 0.223 0.000 1.060 283 H CA -1.216 54.986 56.048 0.256 0.000 1.444 283 H CB 1.121 31.021 29.762 0.231 0.000 1.446 283 H HN -0.007 nan 8.280 nan 0.000 0.583 284 P HA -0.218 nan 4.420 nan 0.000 0.218 284 P C 1.341 178.720 177.300 0.133 0.000 1.147 284 P CA 1.028 64.111 63.100 -0.028 0.000 0.827 284 P CB -0.215 31.385 31.700 -0.168 0.000 0.778 285 F N -0.772 119.246 119.950 0.113 0.000 2.192 285 F HA -0.162 4.365 4.527 0.000 0.000 0.301 285 F C 1.377 176.983 175.800 -0.323 0.000 1.079 285 F CA 1.382 59.273 58.000 -0.181 0.000 1.303 285 F CB -0.618 38.117 39.000 -0.441 0.000 1.024 285 F HN -0.157 nan 8.300 nan 0.000 0.494 286 F N -0.178 119.821 119.950 0.082 0.000 2.660 286 F HA 0.112 4.639 4.527 0.000 0.000 0.302 286 F C 2.194 177.872 175.800 -0.204 0.000 1.103 286 F CA -0.028 57.878 58.000 -0.157 0.000 1.340 286 F CB -0.937 38.048 39.000 -0.026 0.000 1.048 286 F HN 0.025 nan 8.300 nan 0.000 0.551 287 Q N 1.595 121.400 119.800 0.008 0.000 2.112 287 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 287 Q C 0.610 176.560 176.000 -0.084 0.000 0.987 287 Q CA 2.109 57.897 55.803 -0.025 0.000 0.858 287 Q CB -0.246 28.477 28.738 -0.025 0.000 0.905 287 Q HN 0.493 nan 8.270 nan 0.000 0.420 288 D N -0.077 120.242 120.400 -0.135 0.000 2.738 288 D HA 0.051 4.691 4.640 0.000 0.000 0.246 288 D C 0.054 176.245 176.300 -0.181 0.000 1.270 288 D CA -0.380 53.535 54.000 -0.143 0.000 0.833 288 D CB -0.285 40.439 40.800 -0.126 0.000 1.040 288 D HN -0.019 nan 8.370 nan 0.000 0.487 289 V N 1.802 121.582 119.914 -0.223 0.000 2.540 289 V HA 0.223 4.343 4.120 0.000 0.000 0.297 289 V C 0.537 176.498 176.094 -0.222 0.000 1.024 289 V CA 0.449 62.591 62.300 -0.263 0.000 1.105 289 V CB 0.411 31.950 31.823 -0.472 0.000 0.938 289 V HN 0.550 nan 8.190 nan 0.000 0.482 290 T N 3.991 118.447 114.554 -0.164 0.000 2.910 290 T HA 0.544 4.894 4.350 0.000 0.000 0.279 290 T C -0.242 174.400 174.700 -0.097 0.000 0.989 290 T CA -0.863 61.166 62.100 -0.118 0.000 0.968 290 T CB 1.391 70.202 68.868 -0.095 0.000 1.135 290 T HN 0.557 nan 8.240 nan 0.000 0.562 291 K N 1.944 122.304 120.400 -0.067 0.000 2.562 291 K HA 0.477 4.797 4.320 0.000 0.000 0.206 291 K C -2.765 173.810 176.600 -0.043 0.000 1.033 291 K CA -2.208 54.054 56.287 -0.042 0.000 1.029 291 K CB -0.068 32.420 32.500 -0.019 0.000 1.393 291 K HN 0.413 nan 8.250 nan 0.000 0.539 292 P HA 0.004 nan 4.420 nan 0.000 0.266 292 P C -0.833 176.435 177.300 -0.053 0.000 1.195 292 P CA -0.434 62.627 63.100 -0.066 0.000 0.768 292 P CB 0.762 32.401 31.700 -0.102 0.000 0.838 293 V N 5.790 125.691 119.914 -0.023 0.000 2.406 293 V HA 0.252 4.373 4.120 0.000 0.000 0.272 293 V C -1.614 174.491 176.094 0.018 0.000 1.043 293 V CA -1.361 60.941 62.300 0.005 0.000 0.915 293 V CB 0.666 32.500 31.823 0.019 0.000 0.988 293 V HN 0.636 nan 8.190 nan 0.000 0.466 294 P HA 0.244 nan 4.420 nan 0.000 0.280 294 P C -0.988 176.371 177.300 0.098 0.000 1.244 294 P CA -0.141 62.984 63.100 0.042 0.000 0.784 294 P CB 0.883 32.486 31.700 -0.162 0.000 0.913 295 H N 2.528 121.628 119.070 0.050 0.000 2.502 295 H HA 0.726 5.282 4.556 0.000 0.000 0.338 295 H C -1.296 174.085 175.328 0.087 0.000 1.155 295 H CA -0.588 55.485 56.048 0.043 0.000 1.237 295 H CB 0.970 30.753 29.762 0.035 0.000 1.534 295 H HN 0.266 nan 8.280 nan 0.000 0.523 296 L N 3.157 124.019 121.223 -0.602 0.000 2.591 296 L HA 0.409 4.749 4.340 0.000 0.000 0.257 296 L C -1.375 175.336 176.870 -0.265 0.000 0.935 296 L CA -0.655 54.047 54.840 -0.231 0.000 0.873 296 L CB 1.777 43.769 42.059 -0.112 0.000 1.397 296 L HN 0.612 nan 8.230 nan 0.000 0.414 297 R N 2.590 123.026 120.500 -0.106 0.000 2.598 297 R HA 0.872 5.212 4.340 0.000 0.000 0.279 297 R C -1.284 175.005 176.300 -0.017 0.000 0.984 297 R CA -0.497 55.559 56.100 -0.075 0.000 0.999 297 R CB 1.195 31.475 30.300 -0.032 0.000 1.114 297 R HN 0.713 nan 8.270 nan 0.000 0.493 298 L N 0.000 121.222 121.223 -0.002 0.000 2.949 298 L HA 0.000 4.340 4.340 0.000 0.000 0.249 298 L CA 0.000 54.870 54.840 0.050 0.000 0.813 298 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502