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 1jd2_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQG GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYKEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.751 174.700 0.084 0.000 1.109 1 T CA 0.000 62.150 62.100 0.083 0.000 1.349 1 T CB 0.000 68.903 68.868 0.058 0.000 0.612 2 T N 2.932 117.531 114.554 0.075 0.000 2.881 2 T HA 0.778 5.128 4.350 -0.000 0.000 0.291 2 T C -0.297 174.436 174.700 0.055 0.000 0.990 2 T CA -0.815 61.325 62.100 0.066 0.000 0.976 2 T CB 1.569 70.486 68.868 0.082 0.000 0.970 2 T HN 0.862 nan 8.240 nan 0.000 0.438 3 T N 1.943 116.523 114.554 0.042 0.000 2.893 3 T HA 0.835 5.185 4.350 -0.000 0.000 0.293 3 T C -1.001 173.724 174.700 0.041 0.000 1.027 3 T CA -1.009 61.124 62.100 0.055 0.000 0.988 3 T CB 1.588 70.494 68.868 0.064 0.000 1.043 3 T HN 0.517 nan 8.240 nan 0.000 0.461 4 L N -0.699 120.571 121.223 0.078 0.000 2.465 4 L HA 1.036 5.376 4.340 -0.000 0.000 0.257 4 L C -1.456 175.521 176.870 0.179 0.000 0.988 4 L CA -1.566 53.334 54.840 0.101 0.000 0.827 4 L CB 0.965 43.069 42.059 0.075 0.000 1.397 4 L HN 1.281 nan 8.230 nan 0.000 0.410 5 A N 2.365 125.326 122.820 0.236 0.000 2.517 5 A HA 0.888 5.208 4.320 -0.000 0.000 0.297 5 A C -1.413 176.354 177.584 0.305 0.000 1.050 5 A CA -0.364 51.801 52.037 0.215 0.000 0.694 5 A CB 1.342 20.445 19.000 0.171 0.000 1.277 5 A HN 1.257 nan 8.150 nan 0.000 0.400 6 F N -0.407 119.607 119.950 0.107 0.000 2.662 6 F HA 0.860 5.387 4.527 -0.000 0.000 0.312 6 F C -0.617 175.289 175.800 0.176 0.000 1.113 6 F CA -0.999 57.053 58.000 0.087 0.000 0.951 6 F CB 1.436 40.469 39.000 0.055 0.000 1.344 6 F HN 0.619 nan 8.300 nan 0.000 0.462 7 R N 1.707 122.408 120.500 0.336 0.000 2.604 7 R HA 0.803 5.143 4.340 -0.000 0.000 0.287 7 R C -1.491 175.008 176.300 0.331 0.000 0.970 7 R CA -0.619 55.618 56.100 0.229 0.000 0.946 7 R CB 1.766 32.172 30.300 0.178 0.000 1.127 7 R HN 0.852 nan 8.270 nan 0.000 0.473 8 F N -1.071 118.645 119.950 -0.390 0.000 3.332 8 F HA 0.157 4.684 4.527 -0.000 0.000 0.327 8 F C 0.778 175.932 175.800 -1.076 0.000 1.128 8 F CA -1.012 56.340 58.000 -1.079 0.000 0.854 8 F CB 0.586 39.258 39.000 -0.547 0.000 1.500 8 F HN 0.393 nan 8.300 nan 0.000 0.485 9 Q N 1.363 120.580 119.800 -0.973 0.000 1.914 9 Q HA -0.161 4.179 4.340 -0.000 0.000 0.222 9 Q C 1.529 177.268 176.000 -0.435 0.000 1.031 9 Q CA 2.783 58.314 55.803 -0.454 0.000 0.886 9 Q CB -1.268 27.429 28.738 -0.068 0.000 0.982 9 Q HN 1.106 nan 8.270 nan 0.000 0.417 10 G N -0.034 108.473 108.800 -0.487 0.000 3.340 10 G HA2 0.379 4.339 3.960 -0.000 0.000 0.240 10 G HA3 0.379 4.339 3.960 -0.000 0.000 0.240 10 G C 0.467 175.153 174.900 -0.356 0.000 1.327 10 G CA 0.729 45.673 45.100 -0.261 0.000 1.170 10 G HN 0.854 nan 8.290 nan 0.000 0.520 11 G N -0.411 107.998 108.800 -0.652 0.000 2.358 11 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.198 11 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.198 11 G C -0.650 173.919 174.900 -0.552 0.000 1.220 11 G CA -0.462 44.403 45.100 -0.393 0.000 1.187 11 G HN 0.471 nan 8.290 nan 0.000 0.544 12 I N 0.958 121.419 120.570 -0.182 0.000 2.646 12 I HA 0.568 4.738 4.170 -0.000 0.000 0.299 12 I C -0.397 175.717 176.117 -0.006 0.000 1.036 12 I CA -1.058 60.183 61.300 -0.099 0.000 1.074 12 I CB 1.916 39.904 38.000 -0.020 0.000 1.258 12 I HN 0.334 nan 8.210 nan 0.000 0.430 13 I N 5.074 125.506 120.570 -0.230 0.000 2.530 13 I HA 0.530 4.700 4.170 -0.000 0.000 0.297 13 I C -0.456 175.588 176.117 -0.123 0.000 1.011 13 I CA -0.760 60.373 61.300 -0.278 0.000 1.107 13 I CB 1.963 39.428 38.000 -0.891 0.000 1.285 13 I HN 0.143 nan 8.210 nan 0.000 0.436 14 V N 4.443 124.398 119.914 0.068 0.000 2.612 14 V HA 0.814 4.934 4.120 -0.000 0.000 0.301 14 V C -0.301 175.912 176.094 0.199 0.000 1.059 14 V CA -0.539 61.836 62.300 0.125 0.000 0.886 14 V CB 1.813 33.693 31.823 0.096 0.000 1.007 14 V HN 0.920 nan 8.190 nan 0.000 0.426 15 A N 4.189 127.117 122.820 0.180 0.000 2.539 15 A HA 1.046 5.366 4.320 -0.000 0.000 0.296 15 A C -0.925 176.746 177.584 0.145 0.000 1.073 15 A CA -0.464 51.684 52.037 0.185 0.000 0.700 15 A CB 2.375 21.473 19.000 0.164 0.000 1.296 15 A HN 1.880 nan 8.150 nan 0.000 0.405 16 V N -0.611 119.388 119.914 0.141 0.000 3.178 16 V HA 0.705 4.825 4.120 -0.000 0.000 0.302 16 V C -0.608 175.545 176.094 0.097 0.000 1.262 16 V CA -0.481 61.883 62.300 0.107 0.000 1.030 16 V CB 1.736 33.617 31.823 0.097 0.000 1.074 16 V HN 1.122 nan 8.190 nan 0.000 0.438 17 D N 1.589 122.034 120.400 0.076 0.000 2.425 17 D HA 0.435 5.075 4.640 -0.000 0.000 0.274 17 D C 0.241 176.575 176.300 0.058 0.000 1.242 17 D CA 0.275 54.312 54.000 0.062 0.000 1.060 17 D CB 1.681 42.511 40.800 0.050 0.000 1.112 17 D HN 1.475 nan 8.370 nan 0.000 0.561 18 S N -1.529 114.196 115.700 0.041 0.000 2.612 18 S HA 0.242 4.712 4.470 -0.000 0.000 0.203 18 S C -0.283 174.325 174.600 0.014 0.000 0.965 18 S CA -0.961 57.259 58.200 0.033 0.000 1.157 18 S CB -0.026 63.197 63.200 0.039 0.000 1.526 18 S HN 0.654 nan 8.310 nan 0.000 0.423 19 R N 0.852 121.360 120.500 0.014 0.000 2.621 19 R HA 0.837 5.177 4.340 -0.000 0.000 0.292 19 R C -1.378 174.928 176.300 0.010 0.000 0.969 19 R CA -0.411 55.688 56.100 -0.001 0.000 0.887 19 R CB 1.708 32.007 30.300 -0.002 0.000 1.180 19 R HN 0.440 nan 8.270 nan 0.000 0.450 20 A N 2.180 124.996 122.820 -0.007 0.000 2.386 20 A HA 0.662 4.982 4.320 -0.000 0.000 0.311 20 A C -0.884 176.697 177.584 -0.005 0.000 1.068 20 A CA -0.662 51.377 52.037 0.003 0.000 0.743 20 A CB 1.830 20.835 19.000 0.008 0.000 1.258 20 A HN 0.814 nan 8.150 nan 0.000 0.429 21 T N -1.367 113.197 114.554 0.016 0.000 2.906 21 T HA 0.743 5.093 4.350 -0.000 0.000 0.295 21 T C -0.339 174.407 174.700 0.077 0.000 1.061 21 T CA -0.065 62.063 62.100 0.048 0.000 1.000 21 T CB 1.907 70.826 68.868 0.085 0.000 1.103 21 T HN 1.689 nan 8.240 nan 0.000 0.486 22 A N 1.219 124.153 122.820 0.189 0.000 3.047 22 A HA 0.801 5.121 4.320 -0.000 0.000 0.337 22 A C 1.259 178.941 177.584 0.164 0.000 1.143 22 A CA 0.154 52.295 52.037 0.173 0.000 0.905 22 A CB -1.050 18.102 19.000 0.254 0.000 1.088 22 A HN 2.154 nan 8.150 nan 0.000 0.488 23 G N 1.750 110.598 108.800 0.080 0.000 2.866 23 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.274 23 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.274 23 G C 0.826 175.857 174.900 0.218 0.000 1.413 23 G CA 0.444 45.600 45.100 0.093 0.000 0.997 23 G HN 0.529 nan 8.290 nan 0.000 0.559 24 N N 0.170 119.016 118.700 0.243 0.000 2.388 24 N HA 0.079 4.819 4.740 -0.000 0.000 0.176 24 N C 0.716 176.398 175.510 0.287 0.000 1.062 24 N CA 0.426 53.634 53.050 0.263 0.000 0.895 24 N CB 0.077 38.676 38.487 0.186 0.000 1.018 24 N HN 0.599 nan 8.380 nan 0.000 0.456 25 W N 2.579 123.921 121.300 0.070 0.000 2.308 25 W HA 0.131 4.791 4.660 -0.000 0.000 0.324 25 W C -0.686 175.865 176.519 0.054 0.000 1.387 25 W CA -0.138 57.236 57.345 0.048 0.000 1.250 25 W CB 0.621 30.098 29.460 0.028 0.000 1.257 25 W HN -0.364 nan 8.180 nan 0.000 0.554 26 V N 9.100 128.641 119.914 -0.621 0.000 2.338 26 V HA 0.012 4.132 4.120 -0.000 0.000 0.255 26 V C 1.260 176.750 176.094 -1.005 0.000 1.082 26 V CA 0.695 62.642 62.300 -0.589 0.000 0.951 26 V CB 0.225 31.785 31.823 -0.438 0.000 1.102 26 V HN 0.791 nan 8.190 nan 0.000 0.489 27 A N 4.402 126.908 122.820 -0.523 0.000 1.930 27 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 27 A C 1.177 178.667 177.584 -0.155 0.000 1.175 27 A CA 1.401 53.309 52.037 -0.214 0.000 0.627 27 A CB 0.074 19.130 19.000 0.093 0.000 0.815 27 A HN 0.776 nan 8.150 nan 0.000 0.443 28 S N -2.692 112.921 115.700 -0.146 0.000 2.542 28 S HA 0.393 4.863 4.470 -0.000 0.000 0.276 28 S C -0.516 174.036 174.600 -0.080 0.000 1.148 28 S CA -0.572 57.572 58.200 -0.093 0.000 0.886 28 S CB 1.127 64.309 63.200 -0.029 0.000 1.109 28 S HN 0.271 nan 8.310 nan 0.000 0.458 29 Q N 1.427 121.185 119.800 -0.070 0.000 2.281 29 Q HA 0.127 4.467 4.340 -0.000 0.000 0.215 29 Q C 0.445 176.434 176.000 -0.019 0.000 0.867 29 Q CA 0.563 56.337 55.803 -0.050 0.000 0.940 29 Q CB 0.840 29.542 28.738 -0.060 0.000 1.111 29 Q HN 0.834 nan 8.270 nan 0.000 0.513 30 T N -1.571 112.975 114.554 -0.013 0.000 3.256 30 T HA 0.410 4.760 4.350 -0.000 0.000 0.249 30 T C 0.066 174.773 174.700 0.011 0.000 0.975 30 T CA -0.226 61.877 62.100 0.004 0.000 1.011 30 T CB 0.198 69.069 68.868 0.005 0.000 1.127 30 T HN -0.235 nan 8.240 nan 0.000 0.543 31 V N 1.679 121.600 119.914 0.013 0.000 2.481 31 V HA 0.424 4.544 4.120 -0.000 0.000 0.286 31 V C -0.069 176.040 176.094 0.026 0.000 1.042 31 V CA -0.877 61.433 62.300 0.017 0.000 0.928 31 V CB 1.506 33.339 31.823 0.015 0.000 0.986 31 V HN 0.407 nan 8.190 nan 0.000 0.462 32 K N 4.170 124.582 120.400 0.021 0.000 2.263 32 K HA 0.327 4.647 4.320 -0.000 0.000 0.282 32 K C 0.550 177.160 176.600 0.016 0.000 1.089 32 K CA 0.134 56.434 56.287 0.021 0.000 0.907 32 K CB 0.506 33.007 32.500 0.001 0.000 1.148 32 K HN 0.429 nan 8.250 nan 0.000 0.470 33 K N 1.155 121.572 120.400 0.028 0.000 2.410 33 K HA 0.142 4.462 4.320 -0.000 0.000 0.200 33 K C -0.410 176.185 176.600 -0.008 0.000 1.023 33 K CA 0.015 56.314 56.287 0.020 0.000 1.149 33 K CB 0.608 33.130 32.500 0.037 0.000 0.859 33 K HN 0.162 nan 8.250 nan 0.000 0.514 34 V N 2.214 122.101 119.914 -0.044 0.000 2.407 34 V HA 0.245 4.365 4.120 -0.000 0.000 0.291 34 V C -0.584 175.389 176.094 -0.201 0.000 1.018 34 V CA -0.948 61.255 62.300 -0.161 0.000 0.842 34 V CB 1.390 33.029 31.823 -0.306 0.000 0.996 34 V HN 0.054 nan 8.190 nan 0.000 0.426 35 I N 4.219 124.689 120.570 -0.167 0.000 2.352 35 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 35 I C 0.743 176.743 176.117 -0.196 0.000 1.036 35 I CA 0.155 61.379 61.300 -0.128 0.000 1.336 35 I CB 1.081 39.055 38.000 -0.042 0.000 1.407 35 I HN 0.593 nan 8.210 nan 0.000 0.497 36 E N 6.691 126.784 120.200 -0.179 0.000 1.865 36 E HA 0.163 4.513 4.350 -0.000 0.000 0.269 36 E C 1.064 177.688 176.600 0.040 0.000 1.177 36 E CA 0.007 56.326 56.400 -0.136 0.000 0.932 36 E CB 0.427 30.105 29.700 -0.036 0.000 1.066 36 E HN 0.569 nan 8.360 nan 0.000 0.405 37 I N 2.386 122.989 120.570 0.054 0.000 2.179 37 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 37 I C 0.703 176.891 176.117 0.118 0.000 1.088 37 I CA 1.124 62.471 61.300 0.078 0.000 1.357 37 I CB -0.264 37.782 38.000 0.078 0.000 1.051 37 I HN 0.563 nan 8.210 nan 0.000 0.409 38 N N -2.477 116.344 118.700 0.202 0.000 3.348 38 N HA 0.141 4.881 4.740 -0.000 0.000 0.233 38 N C -2.600 173.013 175.510 0.171 0.000 1.440 38 N CA -1.309 51.842 53.050 0.169 0.000 0.887 38 N CB 0.562 39.135 38.487 0.143 0.000 1.410 38 N HN -0.374 nan 8.380 nan 0.000 0.502 39 P HA -0.048 nan 4.420 nan 0.000 0.224 39 P C -0.423 176.309 177.300 -0.947 0.000 1.138 39 P CA 1.545 64.242 63.100 -0.672 0.000 0.780 39 P CB -0.168 31.052 31.700 -0.801 0.000 0.755 40 F N -3.967 115.970 119.950 -0.021 0.000 2.915 40 F HA 0.268 4.795 4.527 -0.000 0.000 0.347 40 F C 0.701 176.627 175.800 0.209 0.000 1.104 40 F CA -0.283 57.749 58.000 0.054 0.000 1.126 40 F CB 0.547 39.556 39.000 0.016 0.000 1.145 40 F HN -0.282 nan 8.300 nan 0.000 0.541 41 L N 1.953 123.419 121.223 0.406 0.000 2.381 41 L HA 0.660 5.000 4.340 -0.000 0.000 0.268 41 L C -0.937 176.057 176.870 0.207 0.000 0.997 41 L CA -0.761 54.247 54.840 0.281 0.000 0.818 41 L CB 2.838 45.010 42.059 0.189 0.000 1.310 41 L HN -0.070 nan 8.230 nan 0.000 0.416 42 L N 1.380 122.655 121.223 0.088 0.000 2.401 42 L HA 0.775 5.115 4.340 -0.000 0.000 0.266 42 L C -0.147 176.693 176.870 -0.049 0.000 0.991 42 L CA -0.560 54.227 54.840 -0.088 0.000 0.818 42 L CB 2.395 44.302 42.059 -0.253 0.000 1.321 42 L HN 0.665 nan 8.230 nan 0.000 0.413 43 G N 0.034 108.781 108.800 -0.087 0.000 2.533 43 G HA2 0.727 4.687 3.960 -0.000 0.000 0.304 43 G HA3 0.727 4.687 3.960 -0.000 0.000 0.304 43 G C -0.913 173.952 174.900 -0.057 0.000 1.263 43 G CA -0.389 44.695 45.100 -0.027 0.000 0.964 43 G HN 0.488 nan 8.290 nan 0.000 0.479 44 T N -1.458 113.093 114.554 -0.006 0.000 2.912 44 T HA 0.732 5.082 4.350 -0.000 0.000 0.288 44 T C -0.139 174.576 174.700 0.024 0.000 1.030 44 T CA -0.749 61.352 62.100 0.002 0.000 1.020 44 T CB 1.878 70.767 68.868 0.036 0.000 1.056 44 T HN 0.356 nan 8.240 nan 0.000 0.480 45 M N 1.892 121.508 119.600 0.026 0.000 2.294 45 M HA 0.720 5.200 4.480 -0.000 0.000 0.335 45 M C -0.515 175.810 176.300 0.041 0.000 1.079 45 M CA -0.625 54.697 55.300 0.036 0.000 0.982 45 M CB 2.117 34.737 32.600 0.032 0.000 1.651 45 M HN 1.009 nan 8.290 nan 0.000 0.437 46 A N 2.400 125.245 122.820 0.042 0.000 2.513 46 A HA 0.891 5.211 4.320 -0.000 0.000 0.296 46 A C -0.230 177.374 177.584 0.033 0.000 1.052 46 A CA 0.109 52.172 52.037 0.043 0.000 0.714 46 A CB 1.109 20.144 19.000 0.059 0.000 1.279 46 A HN 1.190 nan 8.150 nan 0.000 0.397 47 G N 0.613 109.426 108.800 0.022 0.000 2.395 47 G HA2 0.452 4.412 3.960 -0.000 0.000 0.201 47 G HA3 0.452 4.412 3.960 -0.000 0.000 0.201 47 G C 0.533 175.435 174.900 0.003 0.000 1.206 47 G CA 0.042 45.148 45.100 0.010 0.000 1.210 47 G HN 2.174 nan 8.290 nan 0.000 0.557 48 G N 0.276 109.077 108.800 0.002 0.000 2.380 48 G HA2 0.644 4.604 3.960 -0.000 0.000 0.262 48 G HA3 0.644 4.604 3.960 -0.000 0.000 0.262 48 G C 1.185 176.091 174.900 0.011 0.000 1.243 48 G CA 1.261 46.360 45.100 -0.002 0.000 0.865 48 G HN 1.856 nan 8.290 nan 0.000 0.513 49 A N 3.129 125.954 122.820 0.008 0.000 1.841 49 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 49 A C 2.827 180.424 177.584 0.021 0.000 1.199 49 A CA 2.677 54.724 52.037 0.017 0.000 0.621 49 A CB -1.040 17.968 19.000 0.014 0.000 0.835 49 A HN 1.357 nan 8.150 nan 0.000 0.445 50 A N 0.069 122.890 122.820 0.001 0.000 1.859 50 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 50 A C 1.774 179.359 177.584 0.002 0.000 1.198 50 A CA 2.191 54.220 52.037 -0.014 0.000 0.629 50 A CB -1.046 17.913 19.000 -0.068 0.000 0.830 50 A HN 0.515 nan 8.150 nan 0.000 0.446 51 D N -0.479 119.918 120.400 -0.005 0.000 2.170 51 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 51 D C 2.056 178.478 176.300 0.203 0.000 1.004 51 D CA 1.676 55.725 54.000 0.082 0.000 0.860 51 D CB -0.754 40.097 40.800 0.084 0.000 0.931 51 D HN 0.482 nan 8.370 nan 0.000 0.448 52 C N 0.145 119.524 119.300 0.133 0.000 2.541 52 C HA -0.082 4.378 4.460 -0.000 0.000 0.282 52 C C 2.766 177.845 174.990 0.149 0.000 1.263 52 C CA 0.552 59.656 59.018 0.143 0.000 1.709 52 C CB -0.993 26.797 27.740 0.083 0.000 2.097 52 C HN 0.425 nan 8.230 nan 0.000 0.480 53 Q N -0.222 119.639 119.800 0.101 0.000 2.062 53 Q HA -0.304 4.036 4.340 -0.000 0.000 0.209 53 Q C 2.010 178.075 176.000 0.108 0.000 0.996 53 Q CA 2.458 58.311 55.803 0.084 0.000 0.859 53 Q CB -0.434 28.340 28.738 0.059 0.000 0.920 53 Q HN 0.706 nan 8.270 nan 0.000 0.415 54 F N -0.612 119.288 119.950 -0.084 0.000 2.026 54 F HA -0.215 4.312 4.527 -0.000 0.000 0.296 54 F C 1.468 177.190 175.800 -0.131 0.000 1.133 54 F CA 1.920 59.797 58.000 -0.204 0.000 1.188 54 F CB -0.552 38.179 39.000 -0.448 0.000 0.968 54 F HN 0.190 nan 8.300 nan 0.000 0.476 55 W N 0.824 122.320 121.300 0.327 0.000 2.721 55 W HA -0.054 4.606 4.660 -0.000 0.000 0.245 55 W C 2.090 178.726 176.519 0.195 0.000 1.276 55 W CA 0.656 58.116 57.345 0.191 0.000 1.342 55 W CB -0.142 29.395 29.460 0.129 0.000 1.135 55 W HN 0.186 nan 8.180 nan 0.000 0.654 56 E N -1.064 119.325 120.200 0.315 0.000 2.201 56 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 56 E C 2.021 178.709 176.600 0.146 0.000 0.957 56 E CA 1.030 57.564 56.400 0.223 0.000 0.858 56 E CB -0.190 29.593 29.700 0.137 0.000 0.816 56 E HN 0.043 nan 8.360 nan 0.000 0.475 57 T N 0.912 115.509 114.554 0.071 0.000 2.684 57 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 57 T C 1.255 175.970 174.700 0.025 0.000 1.036 57 T CA 1.437 63.540 62.100 0.004 0.000 1.148 57 T CB -0.397 68.433 68.868 -0.063 0.000 0.863 57 T HN 0.366 nan 8.240 nan 0.000 0.436 58 W N 1.656 122.836 121.300 -0.200 0.000 2.317 58 W HA -0.179 4.481 4.660 -0.000 0.000 0.318 58 W C 1.957 178.482 176.519 0.010 0.000 1.227 58 W CA 0.846 58.107 57.345 -0.141 0.000 1.269 58 W CB -0.803 28.581 29.460 -0.127 0.000 1.155 58 W HN 0.138 nan 8.180 nan 0.000 0.484 59 L N 1.775 123.194 121.223 0.326 0.000 2.051 59 L HA -0.120 4.220 4.340 -0.000 0.000 0.214 59 L C 2.482 179.271 176.870 -0.134 0.000 1.076 59 L CA 2.684 57.551 54.840 0.044 0.000 0.758 59 L CB -1.557 40.621 42.059 0.198 0.000 0.890 59 L HN 0.188 nan 8.230 nan 0.000 0.433 60 G N -1.911 106.858 108.800 -0.052 0.000 2.469 60 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 60 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 60 G C 1.592 176.419 174.900 -0.121 0.000 1.150 60 G CA 1.077 46.144 45.100 -0.056 0.000 0.763 60 G HN 0.516 nan 8.290 nan 0.000 0.561 61 S N 0.325 115.898 115.700 -0.212 0.000 2.355 61 S HA -0.084 4.386 4.470 -0.000 0.000 0.222 61 S C 2.369 176.794 174.600 -0.292 0.000 1.031 61 S CA 1.067 59.122 58.200 -0.240 0.000 0.993 61 S CB -0.229 62.799 63.200 -0.287 0.000 0.859 61 S HN 0.352 nan 8.310 nan 0.000 0.453 62 Q N 0.321 119.820 119.800 -0.501 0.000 2.291 62 Q HA -0.064 4.276 4.340 -0.000 0.000 0.206 62 Q C 2.363 178.243 176.000 -0.200 0.000 0.976 62 Q CA 0.764 56.314 55.803 -0.421 0.000 0.875 62 Q CB -0.756 27.584 28.738 -0.664 0.000 0.927 62 Q HN 0.563 nan 8.270 nan 0.000 0.450 63 C N 0.021 119.222 119.300 -0.165 0.000 2.518 63 C HA -0.042 4.418 4.460 -0.000 0.000 0.279 63 C C 2.765 177.745 174.990 -0.017 0.000 1.279 63 C CA 0.500 59.471 59.018 -0.078 0.000 1.703 63 C CB -0.718 26.988 27.740 -0.057 0.000 2.072 63 C HN 0.461 nan 8.230 nan 0.000 0.487 64 R N 1.069 121.550 120.500 -0.033 0.000 2.103 64 R HA -0.136 4.204 4.340 -0.000 0.000 0.242 64 R C 1.717 178.016 176.300 -0.002 0.000 1.142 64 R CA 1.773 57.868 56.100 -0.008 0.000 0.960 64 R CB -0.992 29.294 30.300 -0.024 0.000 0.858 64 R HN 0.388 nan 8.270 nan 0.000 0.439 65 L N -0.682 120.525 121.223 -0.026 0.000 2.017 65 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 65 L C 2.381 179.267 176.870 0.027 0.000 1.073 65 L CA 2.376 57.206 54.840 -0.016 0.000 0.745 65 L CB -0.980 41.053 42.059 -0.042 0.000 0.894 65 L HN 0.430 nan 8.230 nan 0.000 0.432 66 H N -0.501 118.531 119.070 -0.062 0.000 2.352 66 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 66 H C 2.111 177.417 175.328 -0.036 0.000 1.097 66 H CA 1.958 57.977 56.048 -0.047 0.000 1.311 66 H CB 0.229 29.962 29.762 -0.048 0.000 1.377 66 H HN 0.425 nan 8.280 nan 0.000 0.504 67 E N 0.406 120.707 120.200 0.168 0.000 2.038 67 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 67 E C 2.393 178.994 176.600 0.002 0.000 1.000 67 E CA 1.411 57.866 56.400 0.093 0.000 0.803 67 E CB -0.116 29.627 29.700 0.071 0.000 0.750 67 E HN 0.520 nan 8.360 nan 0.000 0.448 68 L N 0.340 121.559 121.223 -0.006 0.000 2.127 68 L HA -0.184 4.155 4.340 -0.000 0.000 0.211 68 L C 2.624 179.462 176.870 -0.053 0.000 1.089 68 L CA 1.001 55.826 54.840 -0.025 0.000 0.757 68 L CB -0.303 41.744 42.059 -0.019 0.000 0.899 68 L HN 0.026 nan 8.230 nan 0.000 0.434 69 R N -0.141 120.308 120.500 -0.085 0.000 2.148 69 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 69 R C 1.169 177.372 176.300 -0.161 0.000 1.088 69 R CA 0.919 56.945 56.100 -0.123 0.000 0.985 69 R CB 0.299 30.508 30.300 -0.151 0.000 0.880 69 R HN 0.331 nan 8.270 nan 0.000 0.451 70 E N -0.895 119.187 120.200 -0.197 0.000 2.759 70 E HA 0.083 4.433 4.350 -0.000 0.000 0.220 70 E C -0.326 176.220 176.600 -0.090 0.000 0.974 70 E CA -0.113 56.184 56.400 -0.172 0.000 1.148 70 E CB 1.088 30.616 29.700 -0.287 0.000 1.059 70 E HN -0.011 nan 8.360 nan 0.000 0.493 71 K N 1.163 121.526 120.400 -0.061 0.000 3.048 71 K HA -0.238 4.082 4.320 -0.000 0.000 0.274 71 K C -0.070 176.517 176.600 -0.022 0.000 1.098 71 K CA 1.265 57.532 56.287 -0.033 0.000 0.807 71 K CB -1.093 31.388 32.500 -0.032 0.000 1.217 71 K HN 0.298 nan 8.250 nan 0.000 0.477 72 E N 0.127 120.323 120.200 -0.007 0.000 2.292 72 E HA 0.316 4.665 4.350 -0.000 0.000 0.272 72 E C -0.873 175.759 176.600 0.053 0.000 0.881 72 E CA -0.985 55.422 56.400 0.010 0.000 0.754 72 E CB 1.153 30.864 29.700 0.018 0.000 1.201 72 E HN 0.137 nan 8.360 nan 0.000 0.425 73 R N 3.017 123.505 120.500 -0.020 0.000 2.538 73 R HA 0.095 4.435 4.340 -0.000 0.000 0.282 73 R C 0.379 176.665 176.300 -0.023 0.000 1.009 73 R CA 0.158 56.224 56.100 -0.058 0.000 1.063 73 R CB 0.292 30.465 30.300 -0.211 0.000 0.945 73 R HN 0.537 nan 8.270 nan 0.000 0.414 74 I N 2.874 123.406 120.570 -0.062 0.000 2.648 74 I HA -0.043 4.127 4.170 -0.000 0.000 0.284 74 I C 0.482 176.520 176.117 -0.132 0.000 1.153 74 I CA 0.254 61.414 61.300 -0.233 0.000 1.426 74 I CB 0.795 38.543 38.000 -0.419 0.000 1.381 74 I HN 0.721 nan 8.210 nan 0.000 0.571 75 S N 5.515 121.144 115.700 -0.119 0.000 2.603 75 S HA 0.155 4.625 4.470 -0.000 0.000 0.268 75 S C 0.989 175.577 174.600 -0.021 0.000 1.317 75 S CA -0.792 57.387 58.200 -0.035 0.000 1.012 75 S CB 1.724 64.919 63.200 -0.008 0.000 0.926 75 S HN 0.546 nan 8.310 nan 0.000 0.539 76 V N 2.179 122.128 119.914 0.059 0.000 2.358 76 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 76 V C 2.993 179.106 176.094 0.031 0.000 1.047 76 V CA 2.077 64.440 62.300 0.104 0.000 1.035 76 V CB -1.824 30.131 31.823 0.220 0.000 0.658 76 V HN 1.034 nan 8.190 nan 0.000 0.452 77 A N 0.250 123.098 122.820 0.048 0.000 1.917 77 A HA -0.237 4.082 4.320 -0.000 0.000 0.219 77 A C 2.405 179.834 177.584 -0.258 0.000 1.182 77 A CA 2.578 54.492 52.037 -0.206 0.000 0.633 77 A CB -0.786 18.204 19.000 -0.016 0.000 0.819 77 A HN 0.590 nan 8.150 nan 0.000 0.448 78 A N -0.491 122.245 122.820 -0.140 0.000 1.854 78 A HA 0.268 4.588 4.320 -0.000 0.000 0.214 78 A C 2.545 180.044 177.584 -0.141 0.000 1.192 78 A CA 1.910 53.863 52.037 -0.140 0.000 0.611 78 A CB -1.158 17.752 19.000 -0.149 0.000 0.832 78 A HN 1.161 nan 8.150 nan 0.000 0.442 79 A N 0.507 123.250 122.820 -0.128 0.000 1.948 79 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 79 A C 2.518 180.067 177.584 -0.060 0.000 1.177 79 A CA 2.674 54.659 52.037 -0.087 0.000 0.636 79 A CB -0.990 17.981 19.000 -0.047 0.000 0.815 79 A HN 0.954 nan 8.150 nan 0.000 0.449 80 S N -0.295 115.341 115.700 -0.106 0.000 2.335 80 S HA -0.174 4.296 4.470 -0.000 0.000 0.217 80 S C 1.932 176.456 174.600 -0.127 0.000 1.032 80 S CA 1.460 59.588 58.200 -0.120 0.000 0.985 80 S CB -0.491 62.546 63.200 -0.272 0.000 0.896 80 S HN 0.538 nan 8.310 nan 0.000 0.445 81 K N 0.904 121.190 120.400 -0.189 0.000 2.160 81 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 81 K C 1.999 178.567 176.600 -0.054 0.000 1.047 81 K CA 1.475 57.680 56.287 -0.136 0.000 0.930 81 K CB -0.421 31.990 32.500 -0.148 0.000 0.720 81 K HN 0.493 nan 8.250 nan 0.000 0.450 82 I N 0.343 120.900 120.570 -0.022 0.000 2.090 82 I HA -0.312 3.858 4.170 -0.000 0.000 0.236 82 I C 2.254 178.445 176.117 0.124 0.000 1.064 82 I CA 0.926 62.263 61.300 0.061 0.000 1.324 82 I CB -0.366 37.665 38.000 0.052 0.000 1.044 82 I HN 0.229 nan 8.210 nan 0.000 0.399 83 L N 0.518 121.816 121.223 0.126 0.000 2.012 83 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 83 L C 2.730 179.595 176.870 -0.009 0.000 1.073 83 L CA 2.084 56.992 54.840 0.113 0.000 0.748 83 L CB -0.761 41.359 42.059 0.101 0.000 0.891 83 L HN 0.207 nan 8.230 nan 0.000 0.431 84 S N -0.312 115.370 115.700 -0.031 0.000 2.378 84 S HA -0.302 4.168 4.470 -0.000 0.000 0.221 84 S C 1.872 176.454 174.600 -0.030 0.000 1.037 84 S CA 2.210 60.377 58.200 -0.056 0.000 1.069 84 S CB -0.618 62.534 63.200 -0.081 0.000 1.006 84 S HN 0.712 nan 8.310 nan 0.000 0.423 85 N N 1.069 119.754 118.700 -0.025 0.000 2.137 85 N HA -0.103 4.637 4.740 -0.000 0.000 0.190 85 N C 1.829 177.346 175.510 0.012 0.000 1.017 85 N CA 1.207 54.257 53.050 0.000 0.000 0.859 85 N CB -0.248 38.235 38.487 -0.007 0.000 1.002 85 N HN 0.318 nan 8.380 nan 0.000 0.428 86 L N 1.159 122.360 121.223 -0.035 0.000 1.961 86 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 86 L C 1.967 178.724 176.870 -0.189 0.000 1.072 86 L CA 1.721 56.462 54.840 -0.165 0.000 0.749 86 L CB -1.010 40.845 42.059 -0.339 0.000 0.889 86 L HN 0.036 nan 8.230 nan 0.000 0.432 87 V N -0.183 119.606 119.914 -0.209 0.000 2.380 87 V HA -0.360 3.760 4.120 -0.000 0.000 0.251 87 V C 2.430 178.508 176.094 -0.026 0.000 1.063 87 V CA 2.247 64.449 62.300 -0.163 0.000 1.055 87 V CB -0.916 30.814 31.823 -0.156 0.000 0.657 87 V HN 0.631 nan 8.190 nan 0.000 0.455 88 Y N 0.098 120.333 120.300 -0.108 0.000 2.352 88 Y HA -0.190 4.360 4.550 -0.000 0.000 0.292 88 Y C 2.625 178.475 175.900 -0.084 0.000 1.136 88 Y CA 1.424 59.476 58.100 -0.079 0.000 1.227 88 Y CB 0.020 38.438 38.460 -0.071 0.000 0.991 88 Y HN 0.227 nan 8.280 nan 0.000 0.545 89 Q N -0.513 119.243 119.800 -0.074 0.000 2.084 89 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 89 Q C 1.459 177.280 176.000 -0.299 0.000 0.978 89 Q CA 1.653 57.326 55.803 -0.217 0.000 0.844 89 Q CB -0.682 27.893 28.738 -0.273 0.000 0.898 89 Q HN 0.651 nan 8.270 nan 0.000 0.426 90 Y N 0.897 121.069 120.300 -0.213 0.000 2.502 90 Y HA 0.053 4.603 4.550 -0.000 0.000 0.295 90 Y C 0.696 176.483 175.900 -0.189 0.000 1.193 90 Y CA -0.065 57.925 58.100 -0.182 0.000 1.295 90 Y CB -0.138 38.213 38.460 -0.182 0.000 1.059 90 Y HN -0.097 nan 8.280 nan 0.000 0.514 91 K N 0.456 120.767 120.400 -0.149 0.000 2.466 91 K HA 0.162 4.481 4.320 -0.000 0.000 0.278 91 K C 1.202 177.727 176.600 -0.126 0.000 1.048 91 K CA 1.248 57.427 56.287 -0.180 0.000 1.088 91 K CB -0.271 32.004 32.500 -0.375 0.000 0.884 91 K HN 0.515 nan 8.250 nan 0.000 0.478 92 G N 2.456 111.212 108.800 -0.073 0.000 2.213 92 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.226 92 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.226 92 G C 0.733 175.615 174.900 -0.029 0.000 0.992 92 G CA 0.243 45.311 45.100 -0.052 0.000 0.632 92 G HN 0.771 nan 8.290 nan 0.000 0.511 93 A N 0.117 122.931 122.820 -0.011 0.000 2.167 93 A HA 0.551 4.871 4.320 -0.000 0.000 0.214 93 A C 2.442 180.017 177.584 -0.016 0.000 1.151 93 A CA 2.142 54.183 52.037 0.007 0.000 0.735 93 A CB -0.396 18.645 19.000 0.069 0.000 0.802 93 A HN 2.469 nan 8.150 nan 0.000 0.467 94 G N -1.619 107.165 108.800 -0.027 0.000 2.154 94 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.186 94 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.186 94 G C -0.021 174.852 174.900 -0.045 0.000 1.000 94 G CA -0.068 45.012 45.100 -0.034 0.000 0.664 94 G HN 0.325 nan 8.290 nan 0.000 0.513 95 L N 1.303 122.494 121.223 -0.054 0.000 2.380 95 L HA 0.595 4.935 4.340 -0.000 0.000 0.273 95 L C 0.566 177.413 176.870 -0.039 0.000 1.138 95 L CA 0.057 54.861 54.840 -0.059 0.000 0.832 95 L CB 1.627 43.632 42.059 -0.091 0.000 1.124 95 L HN 0.196 nan 8.230 nan 0.000 0.454 96 S N 6.006 121.690 115.700 -0.026 0.000 2.745 96 S HA 0.712 5.182 4.470 -0.000 0.000 0.283 96 S C -0.671 173.925 174.600 -0.006 0.000 1.170 96 S CA -0.746 57.443 58.200 -0.017 0.000 1.119 96 S CB 0.358 63.548 63.200 -0.017 0.000 1.035 96 S HN 0.552 nan 8.310 nan 0.000 0.483 97 M N 2.834 122.428 119.600 -0.011 0.000 2.414 97 M HA 0.701 5.181 4.480 -0.000 0.000 0.287 97 M C -0.659 175.623 176.300 -0.031 0.000 1.181 97 M CA -0.889 54.409 55.300 -0.004 0.000 0.933 97 M CB 1.567 34.175 32.600 0.014 0.000 1.732 97 M HN 0.536 nan 8.290 nan 0.000 0.486 98 G N 0.905 109.699 108.800 -0.009 0.000 2.723 98 G HA2 0.651 4.611 3.960 -0.000 0.000 0.295 98 G HA3 0.651 4.611 3.960 -0.000 0.000 0.295 98 G C -1.551 173.353 174.900 0.005 0.000 1.464 98 G CA -0.444 44.645 45.100 -0.017 0.000 1.012 98 G HN 0.897 nan 8.290 nan 0.000 0.522 99 T N 1.087 115.596 114.554 -0.075 0.000 2.868 99 T HA 0.690 5.040 4.350 -0.000 0.000 0.306 99 T C -0.843 173.872 174.700 0.025 0.000 1.224 99 T CA -0.562 61.540 62.100 0.003 0.000 1.012 99 T CB 1.589 70.458 68.868 0.002 0.000 1.221 99 T HN 0.392 nan 8.240 nan 0.000 0.499 100 M N 3.649 123.304 119.600 0.093 0.000 2.364 100 M HA 0.586 5.066 4.480 -0.000 0.000 0.334 100 M C -0.972 175.401 176.300 0.122 0.000 1.107 100 M CA -0.853 54.535 55.300 0.145 0.000 0.988 100 M CB 1.680 34.397 32.600 0.195 0.000 1.673 100 M HN 0.393 nan 8.290 nan 0.000 0.441 101 I N 2.883 123.552 120.570 0.165 0.000 2.354 101 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 101 I C -0.981 175.246 176.117 0.184 0.000 1.007 101 I CA -0.433 60.959 61.300 0.155 0.000 1.167 101 I CB 0.809 38.907 38.000 0.164 0.000 1.320 101 I HN 0.690 nan 8.210 nan 0.000 0.458 102 C N 4.710 124.090 119.300 0.134 0.000 2.408 102 C HA 0.969 5.429 4.460 -0.000 0.000 0.321 102 C C 0.634 175.710 174.990 0.142 0.000 1.245 102 C CA -0.547 58.548 59.018 0.129 0.000 1.523 102 C CB 0.954 28.752 27.740 0.096 0.000 2.178 102 C HN 0.994 nan 8.230 nan 0.000 0.488 103 G N 0.916 109.803 108.800 0.144 0.000 2.646 103 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 103 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 103 G C -2.480 172.522 174.900 0.170 0.000 1.445 103 G CA -0.244 44.966 45.100 0.183 0.000 0.814 103 G HN 0.484 nan 8.290 nan 0.000 0.495 104 Y N 0.981 121.349 120.300 0.113 0.000 2.350 104 Y HA 0.436 4.986 4.550 -0.000 0.000 0.338 104 Y C 1.244 177.168 175.900 0.041 0.000 0.961 104 Y CA -1.377 56.767 58.100 0.074 0.000 1.100 104 Y CB 1.931 40.434 38.460 0.071 0.000 1.179 104 Y HN 0.783 nan 8.280 nan 0.000 0.454 105 K N 1.023 121.459 120.400 0.061 0.000 4.207 105 K HA -0.361 3.959 4.320 -0.000 0.000 0.263 105 K C 0.940 177.579 176.600 0.065 0.000 0.795 105 K CA 2.746 59.065 56.287 0.054 0.000 0.991 105 K CB -0.627 31.898 32.500 0.040 0.000 1.625 105 K HN 0.832 nan 8.250 nan 0.000 0.648 106 E N -0.052 120.194 120.200 0.076 0.000 2.364 106 E HA 0.246 4.596 4.350 -0.000 0.000 0.196 106 E C 1.087 177.719 176.600 0.053 0.000 0.990 106 E CA 0.247 56.690 56.400 0.070 0.000 0.886 106 E CB 0.455 30.205 29.700 0.084 0.000 0.866 106 E HN 0.496 nan 8.360 nan 0.000 0.493 107 G N 1.763 110.608 108.800 0.075 0.000 2.615 107 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 107 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 107 G C -2.867 171.906 174.900 -0.211 0.000 1.339 107 G CA -0.948 44.151 45.100 -0.000 0.000 0.884 107 G HN -0.030 nan 8.290 nan 0.000 0.559 108 P HA 0.540 nan 4.420 nan 0.000 0.286 108 P C -0.421 176.767 177.300 -0.187 0.000 1.269 108 P CA 0.178 62.955 63.100 -0.538 0.000 0.787 108 P CB 1.590 32.881 31.700 -0.682 0.000 0.920 109 T N 3.287 117.793 114.554 -0.079 0.000 2.916 109 T HA 0.655 5.005 4.350 -0.000 0.000 0.305 109 T C -0.428 174.276 174.700 0.006 0.000 1.119 109 T CA -0.388 61.687 62.100 -0.041 0.000 1.008 109 T CB 0.850 69.723 68.868 0.007 0.000 1.129 109 T HN 0.156 nan 8.240 nan 0.000 0.480 110 I N 1.494 122.032 120.570 -0.054 0.000 2.647 110 I HA 0.601 4.771 4.170 -0.000 0.000 0.295 110 I C -1.540 174.567 176.117 -0.016 0.000 1.078 110 I CA -1.098 60.239 61.300 0.063 0.000 1.048 110 I CB 1.982 40.068 38.000 0.142 0.000 1.239 110 I HN 0.543 nan 8.210 nan 0.000 0.421 111 Y N 3.492 123.923 120.300 0.219 0.000 2.477 111 Y HA 0.430 4.980 4.550 -0.000 0.000 0.347 111 Y C -0.792 175.208 175.900 0.168 0.000 0.981 111 Y CA -0.687 57.536 58.100 0.206 0.000 1.033 111 Y CB 2.167 40.694 38.460 0.112 0.000 1.245 111 Y HN 0.447 nan 8.280 nan 0.000 0.455 112 Y N 2.830 123.187 120.300 0.095 0.000 2.320 112 Y HA 0.713 5.263 4.550 -0.000 0.000 0.334 112 Y C -1.386 174.496 175.900 -0.030 0.000 1.055 112 Y CA -1.116 56.889 58.100 -0.159 0.000 1.143 112 Y CB 0.938 39.033 38.460 -0.607 0.000 1.193 112 Y HN 0.344 nan 8.280 nan 0.000 0.477 113 V N 7.121 126.694 119.914 -0.569 0.000 2.612 113 V HA 0.330 4.450 4.120 -0.000 0.000 0.301 113 V C -1.303 174.411 176.094 -0.633 0.000 1.059 113 V CA -0.765 61.244 62.300 -0.485 0.000 0.886 113 V CB 1.793 33.506 31.823 -0.184 0.000 1.007 113 V HN 0.861 nan 8.190 nan 0.000 0.426 114 D N 2.303 122.350 120.400 -0.587 0.000 2.531 114 D HA 0.329 4.969 4.640 -0.000 0.000 0.244 114 D C 0.966 177.159 176.300 -0.178 0.000 1.090 114 D CA -0.143 53.633 54.000 -0.372 0.000 0.989 114 D CB 1.694 42.282 40.800 -0.352 0.000 1.433 114 D HN 0.360 nan 8.370 nan 0.000 0.492 115 S N -0.583 115.054 115.700 -0.106 0.000 2.500 115 S HA -0.156 4.314 4.470 -0.000 0.000 0.239 115 S C 0.815 175.390 174.600 -0.040 0.000 0.989 115 S CA 0.729 58.887 58.200 -0.070 0.000 0.951 115 S CB -0.333 62.834 63.200 -0.055 0.000 0.759 115 S HN 0.447 nan 8.310 nan 0.000 0.523 116 D N 1.477 121.860 120.400 -0.029 0.000 2.317 116 D HA 0.217 4.857 4.640 -0.000 0.000 0.211 116 D C 1.584 177.912 176.300 0.047 0.000 0.966 116 D CA 1.131 55.137 54.000 0.010 0.000 0.876 116 D CB -0.227 40.591 40.800 0.030 0.000 0.927 116 D HN 0.603 nan 8.370 nan 0.000 0.519 117 G N -0.469 108.345 108.800 0.024 0.000 2.163 117 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.213 117 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.213 117 G C 0.357 175.264 174.900 0.012 0.000 0.991 117 G CA 0.201 45.347 45.100 0.077 0.000 0.653 117 G HN 0.281 nan 8.290 nan 0.000 0.518 118 T N 0.546 115.092 114.554 -0.014 0.000 2.856 118 T HA 0.596 4.946 4.350 -0.000 0.000 0.292 118 T C 0.199 174.875 174.700 -0.039 0.000 0.980 118 T CA -0.039 62.069 62.100 0.014 0.000 1.091 118 T CB 2.105 71.040 68.868 0.112 0.000 0.936 118 T HN 0.515 nan 8.240 nan 0.000 0.503 119 R N 2.764 123.282 120.500 0.031 0.000 2.502 119 R HA 0.607 4.947 4.340 -0.000 0.000 0.300 119 R C -1.731 174.691 176.300 0.203 0.000 0.984 119 R CA -0.644 55.495 56.100 0.066 0.000 0.882 119 R CB 0.696 30.997 30.300 0.002 0.000 1.180 119 R HN 0.606 nan 8.270 nan 0.000 0.444 120 L N 3.767 125.179 121.223 0.315 0.000 2.410 120 L HA 0.486 4.826 4.340 -0.000 0.000 0.270 120 L C -0.631 176.463 176.870 0.373 0.000 0.983 120 L CA -0.916 54.123 54.840 0.333 0.000 0.822 120 L CB 2.324 44.546 42.059 0.271 0.000 1.285 120 L HN 0.522 nan 8.230 nan 0.000 0.409 121 K N 1.647 122.182 120.400 0.225 0.000 2.234 121 K HA 0.722 5.042 4.320 -0.000 0.000 0.282 121 K C -0.224 176.413 176.600 0.062 0.000 1.039 121 K CA -0.150 56.041 56.287 -0.159 0.000 0.928 121 K CB 1.332 33.708 32.500 -0.207 0.000 1.039 121 K HN 0.781 nan 8.250 nan 0.000 0.470 122 G N 2.599 111.419 108.800 0.032 0.000 2.663 122 G HA2 0.172 4.132 3.960 -0.000 0.000 0.299 122 G HA3 0.172 4.132 3.960 -0.000 0.000 0.299 122 G C -0.944 173.780 174.900 -0.293 0.000 1.372 122 G CA -0.595 44.408 45.100 -0.163 0.000 0.781 122 G HN 0.616 nan 8.290 nan 0.000 0.491 123 D N -1.154 119.009 120.400 -0.396 0.000 2.431 123 D HA 0.252 4.892 4.640 -0.000 0.000 0.227 123 D C 0.517 176.683 176.300 -0.224 0.000 1.030 123 D CA 0.615 54.498 54.000 -0.196 0.000 0.897 123 D CB 0.811 41.579 40.800 -0.054 0.000 1.058 123 D HN 0.290 nan 8.370 nan 0.000 0.500 124 I N 0.108 120.396 120.570 -0.471 0.000 2.619 124 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 124 I C -1.393 174.488 176.117 -0.392 0.000 1.100 124 I CA -0.792 60.349 61.300 -0.265 0.000 1.043 124 I CB 2.382 40.219 38.000 -0.272 0.000 1.239 124 I HN -0.226 nan 8.210 nan 0.000 0.420 125 F N 3.644 123.660 119.950 0.109 0.000 2.628 125 F HA 0.534 5.061 4.527 -0.000 0.000 0.309 125 F C -0.716 175.008 175.800 -0.125 0.000 1.108 125 F CA -0.659 57.386 58.000 0.076 0.000 0.971 125 F CB 2.125 41.168 39.000 0.072 0.000 1.279 125 F HN 0.360 nan 8.300 nan 0.000 0.441 126 C N 2.439 121.638 119.300 -0.168 0.000 2.563 126 C HA 0.909 5.369 4.460 -0.000 0.000 0.314 126 C C -0.741 174.152 174.990 -0.163 0.000 1.199 126 C CA -1.032 57.715 59.018 -0.452 0.000 1.564 126 C CB 1.443 28.424 27.740 -1.265 0.000 2.173 126 C HN 0.555 nan 8.230 nan 0.000 0.485 127 V N 1.988 121.870 119.914 -0.054 0.000 2.777 127 V HA 0.971 5.091 4.120 -0.000 0.000 0.306 127 V C 0.138 176.257 176.094 0.042 0.000 1.112 127 V CA 0.715 63.036 62.300 0.034 0.000 0.917 127 V CB 1.686 33.579 31.823 0.117 0.000 1.018 127 V HN 1.534 nan 8.190 nan 0.000 0.426 128 G N 2.784 111.616 108.800 0.053 0.000 2.339 128 G HA2 0.226 4.186 3.960 -0.000 0.000 0.381 128 G HA3 0.226 4.186 3.960 -0.000 0.000 0.381 128 G C 0.547 175.484 174.900 0.062 0.000 1.400 128 G CA 0.176 45.311 45.100 0.058 0.000 1.002 128 G HN 1.291 nan 8.290 nan 0.000 0.633 129 S N -1.153 114.595 115.700 0.082 0.000 2.402 129 S HA 0.050 4.520 4.470 -0.000 0.000 0.233 129 S C 2.017 176.693 174.600 0.127 0.000 1.030 129 S CA 2.178 60.445 58.200 0.113 0.000 1.003 129 S CB -0.083 63.222 63.200 0.175 0.000 0.813 129 S HN 2.075 nan 8.310 nan 0.000 0.477 130 G N 1.467 110.352 108.800 0.142 0.000 3.523 130 G HA2 0.273 4.233 3.960 -0.000 0.000 0.270 130 G HA3 0.273 4.233 3.960 -0.000 0.000 0.270 130 G C 1.148 176.104 174.900 0.094 0.000 1.134 130 G CA 0.062 45.282 45.100 0.200 0.000 0.825 130 G HN 0.710 nan 8.290 nan 0.000 0.534 131 Q N 0.474 120.282 119.800 0.012 0.000 2.050 131 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 131 Q C 2.306 178.283 176.000 -0.038 0.000 0.980 131 Q CA 2.100 57.875 55.803 -0.048 0.000 0.840 131 Q CB -1.364 27.361 28.738 -0.022 0.000 0.898 131 Q HN 0.316 nan 8.270 nan 0.000 0.424 132 T N -0.458 114.047 114.554 -0.082 0.000 2.653 132 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 132 T C 1.577 176.188 174.700 -0.149 0.000 1.035 132 T CA 1.633 63.655 62.100 -0.131 0.000 1.154 132 T CB -0.725 67.908 68.868 -0.391 0.000 0.862 132 T HN 0.280 nan 8.240 nan 0.000 0.441 133 F N 2.615 122.615 119.950 0.083 0.000 2.102 133 F HA 0.200 4.727 4.527 -0.000 0.000 0.298 133 F C 3.048 178.882 175.800 0.058 0.000 1.105 133 F CA 0.386 58.428 58.000 0.069 0.000 1.239 133 F CB -1.362 37.674 39.000 0.060 0.000 0.991 133 F HN 0.310 nan 8.300 nan 0.000 0.474 134 A N -1.003 121.911 122.820 0.156 0.000 1.873 134 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 134 A C 2.117 179.718 177.584 0.029 0.000 1.186 134 A CA 1.218 53.288 52.037 0.055 0.000 0.616 134 A CB -1.541 17.442 19.000 -0.029 0.000 0.823 134 A HN 0.447 nan 8.150 nan 0.000 0.442 135 Y N 0.261 120.565 120.300 0.005 0.000 2.181 135 Y HA -0.280 4.269 4.550 -0.000 0.000 0.284 135 Y C 2.715 178.596 175.900 -0.033 0.000 1.179 135 Y CA 0.696 58.777 58.100 -0.032 0.000 1.179 135 Y CB -0.430 38.003 38.460 -0.044 0.000 0.973 135 Y HN 0.418 nan 8.280 nan 0.000 0.519 136 G N -0.374 108.527 108.800 0.168 0.000 2.545 136 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 136 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 136 G C 1.714 176.654 174.900 0.066 0.000 1.218 136 G CA 1.645 46.808 45.100 0.104 0.000 0.787 136 G HN 0.256 nan 8.290 nan 0.000 0.571 137 V N 0.691 120.640 119.914 0.059 0.000 2.231 137 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 137 V C 2.848 178.931 176.094 -0.019 0.000 1.054 137 V CA 1.800 64.108 62.300 0.013 0.000 1.015 137 V CB -0.713 31.112 31.823 0.004 0.000 0.638 137 V HN 0.262 nan 8.190 nan 0.000 0.444 138 L N 0.391 121.589 121.223 -0.043 0.000 1.941 138 L HA -0.272 4.068 4.340 -0.000 0.000 0.224 138 L C 2.231 179.073 176.870 -0.047 0.000 1.081 138 L CA 2.552 57.326 54.840 -0.110 0.000 0.784 138 L CB -1.307 40.650 42.059 -0.169 0.000 0.894 138 L HN 0.379 nan 8.230 nan 0.000 0.436 139 D N -1.129 119.263 120.400 -0.014 0.000 2.200 139 D HA -0.255 4.385 4.640 -0.000 0.000 0.192 139 D C 2.304 178.622 176.300 0.030 0.000 1.008 139 D CA 1.753 55.751 54.000 -0.003 0.000 0.872 139 D CB -0.308 40.486 40.800 -0.009 0.000 0.923 139 D HN 0.511 nan 8.370 nan 0.000 0.447 140 S N -0.931 114.780 115.700 0.018 0.000 2.436 140 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 140 S C 1.402 176.012 174.600 0.016 0.000 1.014 140 S CA 0.746 58.956 58.200 0.017 0.000 0.950 140 S CB -0.062 63.142 63.200 0.007 0.000 0.784 140 S HN 0.188 nan 8.310 nan 0.000 0.504 141 N N -0.599 118.108 118.700 0.010 0.000 2.184 141 N HA 0.262 5.002 4.740 -0.000 0.000 0.206 141 N C -0.532 174.974 175.510 -0.008 0.000 1.151 141 N CA -0.352 52.694 53.050 -0.006 0.000 0.878 141 N CB 0.342 38.817 38.487 -0.020 0.000 1.014 141 N HN 0.538 nan 8.380 nan 0.000 0.512 142 Y N 1.705 121.938 120.300 -0.113 0.000 2.359 142 Y HA 0.383 4.933 4.550 -0.000 0.000 0.330 142 Y C -0.711 175.169 175.900 -0.034 0.000 1.143 142 Y CA -0.044 57.983 58.100 -0.120 0.000 1.318 142 Y CB 0.505 38.870 38.460 -0.160 0.000 1.234 142 Y HN -0.252 nan 8.280 nan 0.000 0.522 143 K N 6.259 126.228 120.400 -0.718 0.000 2.550 143 K HA 0.044 4.364 4.320 -0.000 0.000 0.252 143 K C -0.406 175.856 176.600 -0.563 0.000 0.943 143 K CA -0.669 55.328 56.287 -0.485 0.000 0.806 143 K CB 0.492 32.877 32.500 -0.192 0.000 1.289 143 K HN 0.840 nan 8.250 nan 0.000 0.435 144 W N 4.112 125.123 121.300 -0.481 0.000 2.387 144 W HA -0.153 4.507 4.660 -0.000 0.000 0.272 144 W C -0.366 176.117 176.519 -0.060 0.000 1.224 144 W CA 1.764 58.987 57.345 -0.204 0.000 1.210 144 W CB 0.389 29.835 29.460 -0.023 0.000 1.125 144 W HN 0.636 nan 8.180 nan 0.000 0.572 145 D N 1.500 121.924 120.400 0.040 0.000 2.324 145 D HA -0.029 4.611 4.640 -0.000 0.000 0.235 145 D C 0.505 176.762 176.300 -0.070 0.000 1.095 145 D CA 0.238 54.256 54.000 0.029 0.000 0.871 145 D CB 0.103 40.934 40.800 0.051 0.000 0.906 145 D HN 0.037 nan 8.370 nan 0.000 0.522 146 L N 1.563 122.667 121.223 -0.199 0.000 2.483 146 L HA -0.018 4.322 4.340 -0.000 0.000 0.275 146 L C 1.130 177.882 176.870 -0.196 0.000 1.220 146 L CA 0.089 54.771 54.840 -0.264 0.000 0.833 146 L CB 0.761 42.548 42.059 -0.453 0.000 1.102 146 L HN -0.074 nan 8.230 nan 0.000 0.490 147 S N 1.050 116.663 115.700 -0.146 0.000 2.585 147 S HA 0.328 4.798 4.470 -0.000 0.000 0.277 147 S C 1.197 175.745 174.600 -0.086 0.000 1.241 147 S CA -0.847 57.322 58.200 -0.052 0.000 1.041 147 S CB 1.283 64.459 63.200 -0.041 0.000 0.987 147 S HN 0.321 nan 8.310 nan 0.000 0.512 148 V N 2.115 122.052 119.914 0.038 0.000 2.324 148 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 148 V C 2.750 178.778 176.094 -0.110 0.000 1.060 148 V CA 2.483 64.779 62.300 -0.007 0.000 1.042 148 V CB -1.241 30.584 31.823 0.005 0.000 0.650 148 V HN 1.068 nan 8.190 nan 0.000 0.450 149 E N 0.004 120.159 120.200 -0.076 0.000 2.031 149 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 149 E C 1.912 178.469 176.600 -0.071 0.000 0.994 149 E CA 1.767 58.118 56.400 -0.081 0.000 0.800 149 E CB -0.106 29.557 29.700 -0.061 0.000 0.752 149 E HN 0.628 nan 8.360 nan 0.000 0.447 150 D N 0.293 120.645 120.400 -0.081 0.000 2.087 150 D HA -0.160 4.480 4.640 -0.000 0.000 0.192 150 D C 1.859 178.141 176.300 -0.030 0.000 0.993 150 D CA 1.684 55.648 54.000 -0.059 0.000 0.828 150 D CB -0.569 40.175 40.800 -0.092 0.000 0.968 150 D HN 0.315 nan 8.370 nan 0.000 0.448 151 A N 0.867 123.595 122.820 -0.154 0.000 1.869 151 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 151 A C 2.409 180.002 177.584 0.015 0.000 1.203 151 A CA 1.671 53.616 52.037 -0.154 0.000 0.638 151 A CB -1.155 17.508 19.000 -0.562 0.000 0.831 151 A HN 0.284 nan 8.150 nan 0.000 0.450 152 L N -2.348 118.845 121.223 -0.050 0.000 2.051 152 L HA -0.293 4.047 4.340 -0.000 0.000 0.214 152 L C 2.604 179.497 176.870 0.038 0.000 1.076 152 L CA 2.307 57.133 54.840 -0.024 0.000 0.758 152 L CB -0.760 41.222 42.059 -0.128 0.000 0.890 152 L HN 0.652 nan 8.230 nan 0.000 0.433 153 Y N 0.302 120.562 120.300 -0.066 0.000 2.089 153 Y HA -0.330 4.220 4.550 -0.000 0.000 0.282 153 Y C 2.520 178.409 175.900 -0.019 0.000 1.139 153 Y CA 1.642 59.706 58.100 -0.059 0.000 1.123 153 Y CB -0.199 38.216 38.460 -0.075 0.000 0.980 153 Y HN 0.023 nan 8.280 nan 0.000 0.493 154 L N 0.737 121.975 121.223 0.024 0.000 2.103 154 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 154 L C 2.216 179.042 176.870 -0.073 0.000 1.080 154 L CA 2.375 57.182 54.840 -0.055 0.000 0.764 154 L CB -1.372 40.677 42.059 -0.015 0.000 0.890 154 L HN 0.405 nan 8.230 nan 0.000 0.435 155 G N -1.237 107.608 108.800 0.076 0.000 2.496 155 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.214 155 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.214 155 G C 1.610 176.503 174.900 -0.011 0.000 1.234 155 G CA 0.661 45.843 45.100 0.136 0.000 0.807 155 G HN 0.418 nan 8.290 nan 0.000 0.543 156 K N 0.001 120.363 120.400 -0.063 0.000 2.117 156 K HA -0.316 4.004 4.320 -0.000 0.000 0.215 156 K C 2.565 179.058 176.600 -0.178 0.000 1.053 156 K CA 2.078 58.289 56.287 -0.126 0.000 0.935 156 K CB -0.113 32.253 32.500 -0.223 0.000 0.719 156 K HN 0.178 nan 8.250 nan 0.000 0.460 157 R N 0.566 120.864 120.500 -0.337 0.000 2.062 157 R HA -0.016 4.324 4.340 -0.000 0.000 0.231 157 R C 2.190 178.432 176.300 -0.096 0.000 1.136 157 R CA 2.244 58.170 56.100 -0.290 0.000 0.948 157 R CB -0.755 29.253 30.300 -0.487 0.000 0.845 157 R HN 0.136 nan 8.270 nan 0.000 0.430 158 S N 0.548 116.199 115.700 -0.082 0.000 2.387 158 S HA -0.137 4.333 4.470 -0.000 0.000 0.230 158 S C 1.765 176.385 174.600 0.033 0.000 1.035 158 S CA 1.299 59.491 58.200 -0.013 0.000 1.014 158 S CB -0.305 62.875 63.200 -0.032 0.000 0.836 158 S HN 0.201 nan 8.310 nan 0.000 0.466 159 I N 1.099 121.685 120.570 0.027 0.000 2.133 159 I HA -0.073 4.097 4.170 -0.000 0.000 0.238 159 I C 2.285 178.435 176.117 0.056 0.000 1.074 159 I CA 0.785 62.115 61.300 0.049 0.000 1.342 159 I CB -1.560 36.469 38.000 0.049 0.000 1.053 159 I HN 0.259 nan 8.210 nan 0.000 0.404 160 L N 1.492 122.740 121.223 0.041 0.000 2.054 160 L HA -0.297 4.043 4.340 -0.000 0.000 0.220 160 L C 2.578 179.522 176.870 0.123 0.000 1.081 160 L CA 2.540 57.418 54.840 0.063 0.000 0.780 160 L CB -1.054 41.056 42.059 0.086 0.000 0.893 160 L HN 0.281 nan 8.230 nan 0.000 0.438 161 A N -0.636 122.294 122.820 0.183 0.000 1.842 161 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 161 A C 2.485 180.156 177.584 0.145 0.000 1.206 161 A CA 2.971 55.156 52.037 0.247 0.000 0.630 161 A CB -1.571 17.548 19.000 0.198 0.000 0.839 161 A HN 0.690 nan 8.150 nan 0.000 0.447 162 A N -0.450 122.467 122.820 0.162 0.000 1.903 162 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 162 A C 2.554 180.156 177.584 0.029 0.000 1.191 162 A CA 2.862 55.011 52.037 0.186 0.000 0.638 162 A CB -1.240 17.900 19.000 0.233 0.000 0.823 162 A HN 1.338 nan 8.150 nan 0.000 0.451 163 A N -1.155 121.671 122.820 0.011 0.000 1.908 163 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 163 A C 2.044 179.546 177.584 -0.137 0.000 1.181 163 A CA 2.318 54.322 52.037 -0.054 0.000 0.627 163 A CB -0.941 18.024 19.000 -0.059 0.000 0.818 163 A HN 0.757 nan 8.150 nan 0.000 0.445 164 H N -0.231 118.651 119.070 -0.314 0.000 2.289 164 H HA -0.107 4.449 4.556 -0.000 0.000 0.296 164 H C 2.289 177.359 175.328 -0.430 0.000 1.091 164 H CA 2.286 58.056 56.048 -0.464 0.000 1.274 164 H CB 0.005 29.463 29.762 -0.508 0.000 1.364 164 H HN 0.275 nan 8.280 nan 0.000 0.490 165 R N 0.454 120.641 120.500 -0.521 0.000 2.052 165 R HA -0.003 4.337 4.340 -0.000 0.000 0.226 165 R C 0.323 176.295 176.300 -0.548 0.000 1.145 165 R CA 0.833 56.465 56.100 -0.780 0.000 0.952 165 R CB -1.096 28.270 30.300 -1.557 0.000 0.847 165 R HN 0.384 nan 8.270 nan 0.000 0.431 166 D N 0.896 121.066 120.400 -0.382 0.000 2.382 166 D HA 0.089 4.729 4.640 -0.000 0.000 0.259 166 D C 0.767 176.981 176.300 -0.143 0.000 1.224 166 D CA 0.210 54.185 54.000 -0.042 0.000 0.894 166 D CB 1.218 42.162 40.800 0.240 0.000 1.127 166 D HN 0.186 nan 8.370 nan 0.000 0.487 167 A N 4.158 126.824 122.820 -0.255 0.000 2.019 167 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 167 A C 1.283 178.688 177.584 -0.299 0.000 1.164 167 A CA 0.958 52.787 52.037 -0.346 0.000 0.644 167 A CB -0.602 18.110 19.000 -0.479 0.000 0.805 167 A HN 0.688 nan 8.150 nan 0.000 0.449 168 Y N 0.534 120.830 120.300 -0.006 0.000 2.529 168 Y HA 0.183 4.733 4.550 -0.000 0.000 0.290 168 Y C 1.024 176.922 175.900 -0.002 0.000 1.177 168 Y CA -0.202 57.898 58.100 0.001 0.000 1.305 168 Y CB -0.302 38.172 38.460 0.024 0.000 1.047 168 Y HN 0.155 nan 8.280 nan 0.000 0.522 169 S N -1.519 114.240 115.700 0.098 0.000 2.759 169 S HA 0.851 5.321 4.470 -0.000 0.000 0.310 169 S C 0.427 175.027 174.600 0.001 0.000 1.123 169 S CA -0.282 57.956 58.200 0.064 0.000 0.959 169 S CB 1.965 65.213 63.200 0.079 0.000 1.172 169 S HN 0.459 nan 8.310 nan 0.000 0.539 170 G N -0.868 107.932 108.800 -0.001 0.000 2.306 170 G HA2 0.437 4.397 3.960 -0.000 0.000 0.262 170 G HA3 0.437 4.397 3.960 -0.000 0.000 0.262 170 G C 0.377 175.264 174.900 -0.023 0.000 1.263 170 G CA 0.184 45.264 45.100 -0.033 0.000 1.088 170 G HN 1.984 nan 8.290 nan 0.000 0.489 171 G N -1.335 107.441 108.800 -0.040 0.000 5.005 171 G HA2 0.319 4.279 3.960 -0.000 0.000 0.251 171 G HA3 0.319 4.279 3.960 -0.000 0.000 0.251 171 G C 1.036 175.932 174.900 -0.006 0.000 1.536 171 G CA 1.879 46.962 45.100 -0.028 0.000 1.060 171 G HN 3.046 nan 8.290 nan 0.000 0.683 172 S N -1.503 114.207 115.700 0.017 0.000 2.611 172 S HA 0.714 5.184 4.470 -0.000 0.000 0.268 172 S C -1.150 173.491 174.600 0.069 0.000 1.156 172 S CA 0.007 58.233 58.200 0.044 0.000 0.817 172 S CB 2.174 65.399 63.200 0.042 0.000 1.122 172 S HN 1.528 nan 8.310 nan 0.000 0.466 173 V N 1.581 121.559 119.914 0.105 0.000 2.513 173 V HA 0.538 4.658 4.120 -0.000 0.000 0.299 173 V C -0.579 175.615 176.094 0.167 0.000 1.035 173 V CA -0.738 61.642 62.300 0.133 0.000 0.889 173 V CB 1.282 33.188 31.823 0.137 0.000 0.988 173 V HN 0.937 nan 8.190 nan 0.000 0.440 174 N N 3.929 122.741 118.700 0.187 0.000 2.443 174 N HA 0.609 5.349 4.740 -0.000 0.000 0.269 174 N C -1.052 174.638 175.510 0.299 0.000 0.985 174 N CA -0.488 52.716 53.050 0.256 0.000 0.921 174 N CB 1.675 40.342 38.487 0.300 0.000 1.195 174 N HN 0.560 nan 8.380 nan 0.000 0.492 175 L N 2.563 123.926 121.223 0.235 0.000 2.360 175 L HA 0.549 4.889 4.340 -0.000 0.000 0.271 175 L C -1.131 175.896 176.870 0.263 0.000 1.057 175 L CA -0.627 54.366 54.840 0.254 0.000 0.803 175 L CB 0.795 42.982 42.059 0.214 0.000 1.207 175 L HN 0.527 nan 8.230 nan 0.000 0.445 176 Y N 0.269 120.724 120.300 0.257 0.000 2.519 176 Y HA 0.310 4.860 4.550 -0.000 0.000 0.336 176 Y C -0.692 175.409 175.900 0.335 0.000 1.089 176 Y CA -0.726 57.535 58.100 0.268 0.000 1.025 176 Y CB 1.709 40.220 38.460 0.085 0.000 1.318 176 Y HN 0.474 nan 8.280 nan 0.000 0.452 177 H N 2.411 121.759 119.070 0.463 0.000 2.529 177 H HA 0.783 5.339 4.556 -0.000 0.000 0.348 177 H C -1.808 173.719 175.328 0.332 0.000 1.079 177 H CA -0.934 55.329 56.048 0.358 0.000 1.198 177 H CB 1.493 31.517 29.762 0.435 0.000 1.521 177 H HN 0.485 nan 8.280 nan 0.000 0.514 178 V N 5.295 125.420 119.914 0.351 0.000 2.378 178 V HA 0.269 4.389 4.120 -0.000 0.000 0.288 178 V C 0.028 176.223 176.094 0.170 0.000 1.016 178 V CA -0.430 61.998 62.300 0.214 0.000 0.840 178 V CB 1.385 33.364 31.823 0.259 0.000 0.994 178 V HN 0.941 nan 8.190 nan 0.000 0.431 179 T N -0.058 114.548 114.554 0.087 0.000 2.901 179 T HA 0.446 4.796 4.350 -0.000 0.000 0.293 179 T C 0.717 175.312 174.700 -0.176 0.000 1.084 179 T CA -0.655 61.456 62.100 0.019 0.000 1.008 179 T CB 2.101 70.854 68.868 -0.191 0.000 1.170 179 T HN 0.491 nan 8.240 nan 0.000 0.509 180 E N 0.372 120.095 120.200 -0.795 0.000 2.219 180 E HA -0.135 4.215 4.350 -0.000 0.000 0.198 180 E C 0.208 176.765 176.600 -0.072 0.000 0.998 180 E CA 1.098 57.183 56.400 -0.526 0.000 0.818 180 E CB 0.098 29.391 29.700 -0.679 0.000 0.741 180 E HN 0.569 nan 8.360 nan 0.000 0.477 184 W N -0.342 120.923 121.300 -0.058 0.000 2.578 184 W HA 0.814 5.474 4.660 0.000 0.000 0.353 184 W C -1.166 175.374 176.519 0.035 0.000 1.088 184 W CA -1.403 55.965 57.345 0.037 0.000 1.235 184 W CB 0.998 30.529 29.460 0.119 0.000 1.362 184 W HN 0.419 nan 8.180 nan 0.000 0.592 185 I N 2.343 123.253 120.570 0.566 0.000 2.499 185 I HA 0.160 4.330 4.170 -0.000 0.000 0.288 185 I C -0.923 175.303 176.117 0.181 0.000 1.048 185 I CA -1.121 60.373 61.300 0.324 0.000 1.062 185 I CB 1.529 39.577 38.000 0.079 0.000 1.238 185 I HN 0.316 nan 8.210 nan 0.000 0.426 186 Y N 5.406 125.635 120.300 -0.118 0.000 2.336 186 Y HA 0.249 4.799 4.550 -0.000 0.000 0.331 186 Y C 0.436 176.011 175.900 -0.541 0.000 1.211 186 Y CA 0.040 57.839 58.100 -0.501 0.000 1.346 186 Y CB 0.448 38.641 38.460 -0.446 0.000 1.271 186 Y HN 0.476 nan 8.280 nan 0.000 0.538 187 H N 3.760 122.622 119.070 -0.345 0.000 2.651 187 H HA 0.352 4.908 4.556 -0.000 0.000 0.241 187 H C 0.578 175.653 175.328 -0.421 0.000 1.225 187 H CA 0.319 56.209 56.048 -0.263 0.000 0.942 187 H CB 0.081 29.838 29.762 -0.008 0.000 1.996 187 H HN 0.895 nan 8.280 nan 0.000 0.600 188 G N 1.666 109.845 108.800 -1.036 0.000 2.663 188 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.686 188 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.686 188 G C -0.674 173.749 174.900 -0.794 0.000 1.288 188 G CA -0.631 43.889 45.100 -0.966 0.000 0.836 188 G HN 0.406 nan 8.290 nan 0.000 0.584 189 N N 0.385 118.733 118.700 -0.587 0.000 2.626 189 N HA 0.253 4.993 4.740 -0.000 0.000 0.249 189 N C -0.702 174.625 175.510 -0.305 0.000 1.021 189 N CA -0.554 52.357 53.050 -0.232 0.000 0.886 189 N CB 0.351 38.817 38.487 -0.035 0.000 1.149 189 N HN 0.604 nan 8.380 nan 0.000 0.517 190 H N 1.701 120.766 119.070 -0.008 0.000 2.761 190 H HA 0.062 4.618 4.556 -0.000 0.000 0.284 190 H C -0.364 174.973 175.328 0.016 0.000 1.105 190 H CA -0.355 55.696 56.048 0.005 0.000 1.352 190 H CB 1.025 30.790 29.762 0.006 0.000 1.423 190 H HN 0.545 nan 8.280 nan 0.000 0.464 191 D N 3.268 123.725 120.400 0.095 0.000 2.487 191 D HA -0.065 4.575 4.640 -0.000 0.000 0.243 191 D C 1.138 177.479 176.300 0.068 0.000 1.154 191 D CA 0.078 54.117 54.000 0.064 0.000 0.876 191 D CB 1.321 42.152 40.800 0.053 0.000 1.161 191 D HN 0.240 nan 8.370 nan 0.000 0.478 192 V N 4.609 124.542 119.914 0.032 0.000 2.759 192 V HA -0.130 3.990 4.120 -0.000 0.000 0.256 192 V C 2.366 178.442 176.094 -0.029 0.000 1.080 192 V CA 1.729 64.027 62.300 -0.004 0.000 1.101 192 V CB -0.452 31.339 31.823 -0.053 0.000 0.698 192 V HN 0.749 nan 8.190 nan 0.000 0.477 193 G N 0.432 109.230 108.800 -0.003 0.000 2.545 193 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 193 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 193 G C 1.443 176.408 174.900 0.108 0.000 1.218 193 G CA 1.121 46.238 45.100 0.029 0.000 0.787 193 G HN 0.560 nan 8.290 nan 0.000 0.571 194 E N -0.346 119.936 120.200 0.138 0.000 2.216 194 E HA 0.043 4.393 4.350 -0.000 0.000 0.192 194 E C 2.307 179.015 176.600 0.180 0.000 0.988 194 E CA 0.209 56.731 56.400 0.203 0.000 0.834 194 E CB -0.094 29.698 29.700 0.154 0.000 0.772 194 E HN 0.318 nan 8.360 nan 0.000 0.479 195 L N 0.332 121.623 121.223 0.114 0.000 2.056 195 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 195 L C 1.917 178.825 176.870 0.064 0.000 1.078 195 L CA 1.468 56.362 54.840 0.090 0.000 0.749 195 L CB -0.540 41.560 42.059 0.069 0.000 0.901 195 L HN 0.122 nan 8.230 nan 0.000 0.433 196 F N -0.566 119.265 119.950 -0.198 0.000 2.027 196 F HA -0.362 4.165 4.527 -0.000 0.000 0.297 196 F C 2.007 177.703 175.800 -0.173 0.000 1.129 196 F CA 2.381 60.169 58.000 -0.354 0.000 1.195 196 F CB -0.588 37.955 39.000 -0.763 0.000 0.960 196 F HN 0.159 nan 8.300 nan 0.000 0.485 197 W N 0.665 121.917 121.300 -0.081 0.000 2.302 197 W HA -0.282 4.378 4.660 -0.000 0.000 0.320 197 W C 2.683 179.121 176.519 -0.135 0.000 1.241 197 W CA 1.504 58.758 57.345 -0.152 0.000 1.264 197 W CB -0.768 28.686 29.460 -0.010 0.000 1.154 197 W HN -0.024 nan 8.180 nan 0.000 0.483 198 K N 0.555 121.073 120.400 0.196 0.000 2.020 198 K HA -0.252 4.068 4.320 -0.000 0.000 0.212 198 K C 1.692 178.322 176.600 0.050 0.000 1.050 198 K CA 2.403 58.753 56.287 0.105 0.000 0.929 198 K CB -0.572 31.988 32.500 0.099 0.000 0.714 198 K HN 0.038 nan 8.250 nan 0.000 0.443 199 V N 1.690 121.621 119.914 0.028 0.000 2.343 199 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 199 V C 2.484 178.565 176.094 -0.022 0.000 1.051 199 V CA 2.069 64.389 62.300 0.033 0.000 1.036 199 V CB -0.587 31.275 31.823 0.064 0.000 0.654 199 V HN 0.428 nan 8.190 nan 0.000 0.451 200 K N 0.237 120.569 120.400 -0.113 0.000 2.020 200 K HA -0.300 4.020 4.320 -0.000 0.000 0.212 200 K C 2.254 178.834 176.600 -0.034 0.000 1.050 200 K CA 2.365 58.585 56.287 -0.112 0.000 0.929 200 K CB -0.177 32.194 32.500 -0.215 0.000 0.714 200 K HN 0.588 nan 8.250 nan 0.000 0.443 201 E N 0.429 120.629 120.200 -0.000 0.000 2.012 201 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 201 E C 1.877 178.472 176.600 -0.008 0.000 1.007 201 E CA 1.957 58.360 56.400 0.006 0.000 0.816 201 E CB 0.038 29.749 29.700 0.018 0.000 0.762 201 E HN 0.364 nan 8.360 nan 0.000 0.451 202 E N 0.097 120.293 120.200 -0.007 0.000 2.038 202 E HA -0.253 4.096 4.350 -0.000 0.000 0.195 202 E C 2.199 178.780 176.600 -0.033 0.000 1.000 202 E CA 1.433 57.820 56.400 -0.020 0.000 0.803 202 E CB -0.133 29.554 29.700 -0.021 0.000 0.750 202 E HN 0.328 nan 8.360 nan 0.000 0.448 203 E N -0.735 119.448 120.200 -0.027 0.000 2.216 203 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 203 E C 1.063 177.632 176.600 -0.052 0.000 0.988 203 E CA 0.731 57.108 56.400 -0.038 0.000 0.834 203 E CB 0.216 29.907 29.700 -0.016 0.000 0.772 203 E HN 0.353 nan 8.360 nan 0.000 0.479 204 G N 0.715 109.485 108.800 -0.049 0.000 2.176 204 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.253 204 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.253 204 G C 0.397 175.258 174.900 -0.065 0.000 0.979 204 G CA 0.564 45.638 45.100 -0.045 0.000 0.641 204 G HN 0.484 nan 8.290 nan 0.000 0.530 205 S N -0.911 114.715 115.700 -0.123 0.000 2.646 205 S HA 0.702 5.172 4.470 -0.000 0.000 0.273 205 S C 0.627 175.140 174.600 -0.146 0.000 1.168 205 S CA 0.193 58.267 58.200 -0.210 0.000 1.013 205 S CB 0.568 63.531 63.200 -0.394 0.000 1.098 205 S HN 1.254 nan 8.310 nan 0.000 0.544 206 F N -0.067 119.857 119.950 -0.043 0.000 3.039 206 F HA -0.172 4.355 4.527 -0.000 0.000 0.287 206 F C 1.109 176.920 175.800 0.019 0.000 0.956 206 F CA 0.378 58.373 58.000 -0.009 0.000 0.971 206 F CB -2.661 36.271 39.000 -0.112 0.000 0.943 206 F HN 0.797 nan 8.300 nan 0.000 0.766 207 N N 0.631 119.412 118.700 0.135 0.000 2.166 207 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 207 N C 1.698 177.290 175.510 0.137 0.000 1.019 207 N CA 1.499 54.613 53.050 0.107 0.000 0.856 207 N CB -0.167 38.352 38.487 0.054 0.000 0.993 207 N HN 0.384 nan 8.380 nan 0.000 0.426 208 N N -0.188 118.606 118.700 0.157 0.000 2.443 208 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 208 N C -0.593 175.020 175.510 0.172 0.000 1.037 208 N CA 0.250 53.387 53.050 0.145 0.000 0.896 208 N CB 0.036 38.606 38.487 0.138 0.000 0.959 208 N HN 0.009 nan 8.380 nan 0.000 0.442 209 V N 0.895 120.950 119.914 0.234 0.000 2.881 209 V HA 0.151 4.271 4.120 -0.000 0.000 0.303 209 V C 0.426 176.658 176.094 0.230 0.000 1.070 209 V CA -0.533 61.924 62.300 0.262 0.000 1.074 209 V CB 1.192 33.242 31.823 0.378 0.000 1.012 209 V HN -0.035 nan 8.190 nan 0.000 0.482 210 I N 2.176 122.882 120.570 0.227 0.000 2.404 210 I HA 0.857 5.027 4.170 -0.000 0.000 0.293 210 I C 0.492 176.730 176.117 0.201 0.000 0.992 210 I CA 0.674 62.077 61.300 0.172 0.000 1.149 210 I CB 1.302 39.371 38.000 0.115 0.000 1.315 210 I HN 0.929 nan 8.210 nan 0.000 0.446 211 G N 0.000 108.873 108.800 0.122 0.000 5.446 211 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 211 G CA 0.000 45.105 45.100 0.008 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925