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 1g0u_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 0.085 0.000 1.109 1 T CA 0.000 62.149 62.100 0.082 0.000 1.349 1 T CB 0.000 68.902 68.868 0.056 0.000 0.612 2 T N 2.433 117.031 114.554 0.073 0.000 3.011 2 T HA 0.743 5.093 4.350 -0.000 0.000 0.303 2 T C -0.647 174.086 174.700 0.055 0.000 0.997 2 T CA -0.850 61.288 62.100 0.064 0.000 1.007 2 T CB 1.552 70.467 68.868 0.079 0.000 1.017 2 T HN 0.920 nan 8.240 nan 0.000 0.443 3 T N 2.120 116.699 114.554 0.042 0.000 2.886 3 T HA 0.824 5.174 4.350 -0.000 0.000 0.292 3 T C -0.820 173.905 174.700 0.040 0.000 1.012 3 T CA -1.003 61.131 62.100 0.056 0.000 0.982 3 T CB 1.509 70.417 68.868 0.067 0.000 1.018 3 T HN 0.559 nan 8.240 nan 0.000 0.451 4 L N -0.500 120.767 121.223 0.073 0.000 2.415 4 L HA 1.056 5.396 4.340 -0.000 0.000 0.256 4 L C -1.448 175.523 176.870 0.168 0.000 1.010 4 L CA -1.454 53.440 54.840 0.089 0.000 0.826 4 L CB 1.076 43.165 42.059 0.050 0.000 1.405 4 L HN 1.211 nan 8.230 nan 0.000 0.410 5 A N 2.029 124.979 122.820 0.215 0.000 2.491 5 A HA 0.806 5.126 4.320 -0.000 0.000 0.293 5 A C -1.410 176.327 177.584 0.255 0.000 1.047 5 A CA -0.405 51.749 52.037 0.194 0.000 0.735 5 A CB 1.149 20.252 19.000 0.172 0.000 1.281 5 A HN 0.967 nan 8.150 nan 0.000 0.398 6 F N -0.104 119.898 119.950 0.087 0.000 2.588 6 F HA 0.855 5.382 4.527 -0.000 0.000 0.310 6 F C -0.368 175.569 175.800 0.228 0.000 1.082 6 F CA -1.014 57.030 58.000 0.074 0.000 0.929 6 F CB 1.597 40.602 39.000 0.007 0.000 1.254 6 F HN 0.611 nan 8.300 nan 0.000 0.455 7 R N 2.668 123.357 120.500 0.315 0.000 2.428 7 R HA 0.753 5.093 4.340 -0.000 0.000 0.294 7 R C -1.413 175.226 176.300 0.564 0.000 1.000 7 R CA -0.524 55.780 56.100 0.340 0.000 0.960 7 R CB 1.272 31.758 30.300 0.310 0.000 1.076 7 R HN 0.877 nan 8.270 nan 0.000 0.475 8 F N -0.476 119.358 119.950 -0.194 0.000 3.052 8 F HA 0.186 4.713 4.527 -0.000 0.000 0.323 8 F C 0.811 175.752 175.800 -1.432 0.000 1.178 8 F CA -1.109 56.373 58.000 -0.863 0.000 0.892 8 F CB 0.835 39.611 39.000 -0.373 0.000 1.416 8 F HN 0.382 nan 8.300 nan 0.000 0.488 9 Q N 1.462 120.177 119.800 -1.808 0.000 1.978 9 Q HA -0.160 4.180 4.340 -0.000 0.000 0.211 9 Q C 1.720 177.198 176.000 -0.870 0.000 1.013 9 Q CA 2.925 58.060 55.803 -1.114 0.000 0.869 9 Q CB -1.239 27.144 28.738 -0.592 0.000 0.953 9 Q HN 1.117 nan 8.270 nan 0.000 0.415 10 G N -0.665 107.469 108.800 -1.111 0.000 2.708 10 G HA2 0.255 4.215 3.960 -0.000 0.000 0.210 10 G HA3 0.255 4.215 3.960 -0.000 0.000 0.210 10 G C 0.714 175.263 174.900 -0.585 0.000 1.141 10 G CA 0.977 45.647 45.100 -0.717 0.000 0.788 10 G HN 0.866 nan 8.290 nan 0.000 0.531 11 G N -0.694 107.466 108.800 -1.068 0.000 2.178 11 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.147 11 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.147 11 G C -0.903 173.833 174.900 -0.273 0.000 1.245 11 G CA -0.393 44.431 45.100 -0.459 0.000 1.275 11 G HN 0.438 nan 8.290 nan 0.000 0.491 12 I N 1.216 121.883 120.570 0.161 0.000 2.686 12 I HA 0.525 4.695 4.170 -0.000 0.000 0.295 12 I C -0.792 175.457 176.117 0.221 0.000 1.114 12 I CA -0.949 60.458 61.300 0.179 0.000 1.038 12 I CB 2.130 40.206 38.000 0.127 0.000 1.238 12 I HN 0.292 nan 8.210 nan 0.000 0.420 13 I N 6.053 126.503 120.570 -0.199 0.000 2.404 13 I HA 0.461 4.631 4.170 -0.000 0.000 0.293 13 I C -0.395 175.634 176.117 -0.147 0.000 0.992 13 I CA -0.751 60.364 61.300 -0.308 0.000 1.149 13 I CB 1.809 39.194 38.000 -1.024 0.000 1.315 13 I HN 0.127 nan 8.210 nan 0.000 0.446 14 V N 5.376 125.344 119.914 0.089 0.000 2.525 14 V HA 0.777 4.897 4.120 -0.000 0.000 0.299 14 V C -0.074 176.150 176.094 0.216 0.000 1.034 14 V CA -0.547 61.838 62.300 0.143 0.000 0.863 14 V CB 1.747 33.643 31.823 0.122 0.000 0.999 14 V HN 0.881 nan 8.190 nan 0.000 0.423 15 A N 4.776 127.709 122.820 0.188 0.000 2.393 15 A HA 0.992 5.312 4.320 -0.000 0.000 0.306 15 A C -0.815 176.857 177.584 0.148 0.000 1.050 15 A CA -0.541 51.607 52.037 0.185 0.000 0.724 15 A CB 2.100 21.197 19.000 0.161 0.000 1.248 15 A HN 1.627 nan 8.150 nan 0.000 0.424 16 V N 0.222 120.224 119.914 0.148 0.000 3.114 16 V HA 0.757 4.877 4.120 -0.000 0.000 0.308 16 V C -0.418 175.737 176.094 0.102 0.000 1.168 16 V CA -0.526 61.842 62.300 0.112 0.000 1.015 16 V CB 1.894 33.781 31.823 0.107 0.000 1.050 16 V HN 1.041 nan 8.190 nan 0.000 0.433 17 D N 1.811 122.257 120.400 0.078 0.000 2.430 17 D HA 0.412 5.052 4.640 -0.000 0.000 0.285 17 D C 0.325 176.660 176.300 0.058 0.000 1.210 17 D CA 0.294 54.332 54.000 0.064 0.000 1.080 17 D CB 1.655 42.485 40.800 0.051 0.000 1.134 17 D HN 1.400 nan 8.370 nan 0.000 0.562 18 S N -1.827 113.896 115.700 0.039 0.000 2.865 18 S HA 0.188 4.658 4.470 -0.000 0.000 0.240 18 S C -0.124 174.479 174.600 0.005 0.000 0.795 18 S CA -0.882 57.335 58.200 0.028 0.000 1.073 18 S CB -0.061 63.158 63.200 0.033 0.000 1.393 18 S HN 0.594 nan 8.310 nan 0.000 0.491 19 R N 1.122 121.624 120.500 0.005 0.000 2.514 19 R HA 0.821 5.161 4.340 -0.000 0.000 0.301 19 R C -1.115 175.177 176.300 -0.014 0.000 0.962 19 R CA -0.313 55.777 56.100 -0.016 0.000 0.882 19 R CB 1.516 31.810 30.300 -0.010 0.000 1.143 19 R HN 0.405 nan 8.270 nan 0.000 0.452 20 A N 2.758 125.549 122.820 -0.048 0.000 2.335 20 A HA 0.504 4.824 4.320 -0.000 0.000 0.304 20 A C -0.709 176.822 177.584 -0.088 0.000 1.118 20 A CA -0.668 51.339 52.037 -0.050 0.000 0.757 20 A CB 1.471 20.444 19.000 -0.044 0.000 1.188 20 A HN 0.821 nan 8.150 nan 0.000 0.460 21 T N -1.066 113.454 114.554 -0.057 0.000 2.942 21 T HA 0.796 5.145 4.350 -0.000 0.000 0.289 21 T C -0.198 174.501 174.700 -0.002 0.000 1.044 21 T CA -0.194 61.876 62.100 -0.050 0.000 1.023 21 T CB 2.001 70.879 68.868 0.017 0.000 1.123 21 T HN 1.686 nan 8.240 nan 0.000 0.512 22 A N 0.631 123.514 122.820 0.104 0.000 3.216 22 A HA 0.806 5.126 4.320 -0.000 0.000 0.321 22 A C 0.959 178.647 177.584 0.174 0.000 1.042 22 A CA 0.109 52.242 52.037 0.160 0.000 0.838 22 A CB -0.558 18.624 19.000 0.305 0.000 1.136 22 A HN 2.122 nan 8.150 nan 0.000 0.483 23 G N 1.635 110.481 108.800 0.077 0.000 2.947 23 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.251 23 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.251 23 G C 0.508 175.512 174.900 0.174 0.000 1.481 23 G CA 0.326 45.482 45.100 0.093 0.000 1.006 23 G HN 0.570 nan 8.290 nan 0.000 0.561 24 N N 0.337 119.168 118.700 0.218 0.000 2.220 24 N HA 0.128 4.868 4.740 -0.000 0.000 0.195 24 N C 0.500 176.167 175.510 0.262 0.000 1.123 24 N CA 0.358 53.552 53.050 0.240 0.000 0.874 24 N CB 0.295 38.885 38.487 0.171 0.000 0.995 24 N HN 0.617 nan 8.380 nan 0.000 0.498 25 W N 2.292 123.628 121.300 0.060 0.000 2.266 25 W HA 0.295 4.955 4.660 -0.000 0.000 0.317 25 W C -1.058 175.488 176.519 0.046 0.000 1.310 25 W CA -0.321 57.048 57.345 0.040 0.000 1.207 25 W CB 0.734 30.208 29.460 0.023 0.000 1.199 25 W HN -0.394 nan 8.180 nan 0.000 0.544 26 V N 8.849 128.432 119.914 -0.553 0.000 2.339 26 V HA 0.073 4.192 4.120 -0.000 0.000 0.261 26 V C 1.247 176.637 176.094 -1.174 0.000 1.058 26 V CA 0.542 62.466 62.300 -0.626 0.000 0.897 26 V CB 0.178 31.778 31.823 -0.372 0.000 1.052 26 V HN 0.821 nan 8.190 nan 0.000 0.480 27 A N 4.280 126.573 122.820 -0.878 0.000 1.898 27 A HA 0.071 4.390 4.320 -0.000 0.000 0.216 27 A C 1.215 178.593 177.584 -0.344 0.000 1.181 27 A CA 1.464 53.137 52.037 -0.606 0.000 0.620 27 A CB 0.061 18.959 19.000 -0.170 0.000 0.819 27 A HN 0.753 nan 8.150 nan 0.000 0.442 28 S N -2.590 112.960 115.700 -0.250 0.000 2.537 28 S HA 0.432 4.902 4.470 -0.000 0.000 0.271 28 S C -0.438 174.090 174.600 -0.119 0.000 1.148 28 S CA -0.588 57.523 58.200 -0.148 0.000 0.868 28 S CB 1.299 64.453 63.200 -0.075 0.000 1.115 28 S HN 0.291 nan 8.310 nan 0.000 0.461 29 Q N 1.460 121.205 119.800 -0.091 0.000 2.281 29 Q HA 0.120 4.460 4.340 -0.000 0.000 0.215 29 Q C 0.528 176.510 176.000 -0.030 0.000 0.867 29 Q CA 0.504 56.270 55.803 -0.063 0.000 0.940 29 Q CB 0.921 29.621 28.738 -0.064 0.000 1.111 29 Q HN 0.837 nan 8.270 nan 0.000 0.513 30 T N -1.950 112.588 114.554 -0.025 0.000 3.256 30 T HA 0.435 4.784 4.350 -0.000 0.000 0.249 30 T C 0.117 174.818 174.700 0.001 0.000 0.975 30 T CA -0.297 61.800 62.100 -0.005 0.000 1.011 30 T CB -0.083 68.783 68.868 -0.004 0.000 1.127 30 T HN -0.249 nan 8.240 nan 0.000 0.543 31 V N 1.408 121.323 119.914 0.002 0.000 2.644 31 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 31 V C -0.040 176.066 176.094 0.020 0.000 1.053 31 V CA -0.944 61.360 62.300 0.006 0.000 0.987 31 V CB 1.492 33.316 31.823 0.001 0.000 1.006 31 V HN 0.378 nan 8.190 nan 0.000 0.472 32 K N 2.982 123.392 120.400 0.016 0.000 2.281 32 K HA 0.397 4.717 4.320 -0.000 0.000 0.272 32 K C 0.378 176.986 176.600 0.014 0.000 1.048 32 K CA -0.055 56.245 56.287 0.022 0.000 0.898 32 K CB 0.878 33.378 32.500 0.000 0.000 1.128 32 K HN 0.451 nan 8.250 nan 0.000 0.460 33 K N 0.971 121.389 120.400 0.029 0.000 2.387 33 K HA 0.150 4.470 4.320 -0.000 0.000 0.198 33 K C -0.327 176.266 176.600 -0.010 0.000 1.022 33 K CA 0.016 56.314 56.287 0.019 0.000 1.128 33 K CB 0.651 33.174 32.500 0.038 0.000 0.853 33 K HN 0.162 nan 8.250 nan 0.000 0.523 34 V N 2.474 122.359 119.914 -0.049 0.000 2.357 34 V HA 0.260 4.380 4.120 -0.000 0.000 0.284 34 V C -0.434 175.524 176.094 -0.227 0.000 1.018 34 V CA -0.863 61.323 62.300 -0.190 0.000 0.841 34 V CB 1.101 32.681 31.823 -0.405 0.000 0.991 34 V HN 0.067 nan 8.190 nan 0.000 0.437 35 I N 4.261 124.723 120.570 -0.180 0.000 2.325 35 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 35 I C 0.660 176.652 176.117 -0.207 0.000 1.019 35 I CA 0.118 61.334 61.300 -0.139 0.000 1.302 35 I CB 1.066 39.038 38.000 -0.047 0.000 1.401 35 I HN 0.586 nan 8.210 nan 0.000 0.485 36 E N 6.551 126.624 120.200 -0.211 0.000 1.814 36 E HA 0.169 4.519 4.350 -0.000 0.000 0.264 36 E C 0.985 177.594 176.600 0.014 0.000 1.179 36 E CA -0.018 56.274 56.400 -0.180 0.000 0.972 36 E CB 0.371 30.006 29.700 -0.109 0.000 1.077 36 E HN 0.583 nan 8.360 nan 0.000 0.417 37 I N 2.161 122.750 120.570 0.031 0.000 2.163 37 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 37 I C 0.838 177.024 176.117 0.114 0.000 1.085 37 I CA 1.164 62.507 61.300 0.071 0.000 1.347 37 I CB -0.376 37.671 38.000 0.078 0.000 1.044 37 I HN 0.546 nan 8.210 nan 0.000 0.408 38 N N -2.292 116.530 118.700 0.203 0.000 3.127 38 N HA 0.156 4.896 4.740 -0.000 0.000 0.239 38 N C -2.617 173.080 175.510 0.311 0.000 1.407 38 N CA -1.334 51.843 53.050 0.212 0.000 0.891 38 N CB 0.787 39.377 38.487 0.172 0.000 1.447 38 N HN -0.374 nan 8.380 nan 0.000 0.507 39 P HA -0.041 nan 4.420 nan 0.000 0.222 39 P C -0.164 176.736 177.300 -0.667 0.000 1.139 39 P CA 1.445 64.311 63.100 -0.389 0.000 0.790 39 P CB -0.120 31.261 31.700 -0.531 0.000 0.757 40 F N -3.086 116.893 119.950 0.049 0.000 2.746 40 F HA 0.255 4.782 4.527 -0.000 0.000 0.313 40 F C 0.965 176.927 175.800 0.271 0.000 1.095 40 F CA -0.142 57.918 58.000 0.099 0.000 1.224 40 F CB 0.432 39.457 39.000 0.042 0.000 1.060 40 F HN -0.285 nan 8.300 nan 0.000 0.584 41 L N 1.417 122.920 121.223 0.467 0.000 2.362 41 L HA 0.583 4.923 4.340 -0.000 0.000 0.271 41 L C -0.883 176.111 176.870 0.206 0.000 1.002 41 L CA -0.711 54.319 54.840 0.318 0.000 0.818 41 L CB 2.628 44.818 42.059 0.218 0.000 1.298 41 L HN -0.136 nan 8.230 nan 0.000 0.420 42 L N 1.378 122.645 121.223 0.075 0.000 2.354 42 L HA 0.827 5.167 4.340 -0.000 0.000 0.269 42 L C 0.014 176.849 176.870 -0.058 0.000 1.005 42 L CA -0.560 54.200 54.840 -0.134 0.000 0.819 42 L CB 2.247 44.132 42.059 -0.291 0.000 1.311 42 L HN 0.686 nan 8.230 nan 0.000 0.423 43 G N 0.014 108.753 108.800 -0.102 0.000 2.591 43 G HA2 0.639 4.599 3.960 -0.000 0.000 0.306 43 G HA3 0.639 4.599 3.960 -0.000 0.000 0.306 43 G C -0.774 174.092 174.900 -0.057 0.000 1.334 43 G CA -0.362 44.722 45.100 -0.027 0.000 0.981 43 G HN 0.485 nan 8.290 nan 0.000 0.491 44 T N -0.597 113.956 114.554 -0.001 0.000 2.929 44 T HA 0.688 5.038 4.350 -0.000 0.000 0.284 44 T C 0.105 174.823 174.700 0.029 0.000 1.014 44 T CA -0.775 61.330 62.100 0.008 0.000 1.051 44 T CB 1.924 70.821 68.868 0.049 0.000 1.028 44 T HN 0.587 nan 8.240 nan 0.000 0.485 45 M N 2.205 121.822 119.600 0.027 0.000 2.268 45 M HA 0.658 5.138 4.480 -0.000 0.000 0.344 45 M C -1.411 174.915 176.300 0.044 0.000 1.106 45 M CA -0.600 54.721 55.300 0.035 0.000 1.010 45 M CB 0.997 33.612 32.600 0.025 0.000 1.649 45 M HN 1.051 nan 8.290 nan 0.000 0.443 46 A N 3.638 126.486 122.820 0.046 0.000 2.560 46 A HA 0.689 5.009 4.320 -0.000 0.000 0.300 46 A C -0.176 177.431 177.584 0.039 0.000 1.062 46 A CA 0.191 52.256 52.037 0.047 0.000 0.767 46 A CB 0.578 19.617 19.000 0.066 0.000 1.288 46 A HN 1.552 nan 8.150 nan 0.000 0.396 47 G N 1.034 109.850 108.800 0.025 0.000 2.955 47 G HA2 0.407 4.367 3.960 -0.000 0.000 0.230 47 G HA3 0.407 4.367 3.960 -0.000 0.000 0.230 47 G C 0.798 175.701 174.900 0.005 0.000 1.587 47 G CA 0.263 45.372 45.100 0.015 0.000 1.216 47 G HN 2.333 nan 8.290 nan 0.000 0.527 48 G N 0.237 109.043 108.800 0.009 0.000 2.335 48 G HA2 0.726 4.686 3.960 -0.000 0.000 0.316 48 G HA3 0.726 4.686 3.960 -0.000 0.000 0.316 48 G C 0.869 175.778 174.900 0.015 0.000 1.129 48 G CA 1.148 46.250 45.100 0.003 0.000 0.899 48 G HN 1.637 nan 8.290 nan 0.000 0.448 49 A N 2.829 125.653 122.820 0.007 0.000 1.855 49 A HA 0.233 4.553 4.320 -0.000 0.000 0.215 49 A C 2.743 180.339 177.584 0.019 0.000 1.191 49 A CA 2.259 54.304 52.037 0.014 0.000 0.613 49 A CB -0.791 18.213 19.000 0.006 0.000 0.829 49 A HN 1.209 nan 8.150 nan 0.000 0.442 50 A N 0.402 123.221 122.820 -0.001 0.000 1.865 50 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 50 A C 1.737 179.324 177.584 0.006 0.000 1.191 50 A CA 2.154 54.182 52.037 -0.015 0.000 0.623 50 A CB -0.936 18.020 19.000 -0.073 0.000 0.826 50 A HN 0.462 nan 8.150 nan 0.000 0.444 51 D N -0.433 119.972 120.400 0.009 0.000 2.149 51 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 51 D C 2.012 178.441 176.300 0.215 0.000 1.001 51 D CA 1.650 55.717 54.000 0.112 0.000 0.849 51 D CB -0.717 40.138 40.800 0.091 0.000 0.939 51 D HN 0.499 nan 8.370 nan 0.000 0.449 52 C N -0.092 119.288 119.300 0.135 0.000 2.587 52 C HA -0.045 4.415 4.460 -0.000 0.000 0.282 52 C C 2.671 177.746 174.990 0.142 0.000 1.277 52 C CA 0.220 59.324 59.018 0.143 0.000 1.702 52 C CB -1.010 26.780 27.740 0.084 0.000 2.113 52 C HN 0.398 nan 8.230 nan 0.000 0.490 53 Q N -0.460 119.396 119.800 0.092 0.000 2.133 53 Q HA -0.285 4.055 4.340 -0.000 0.000 0.208 53 Q C 1.903 177.952 176.000 0.081 0.000 0.991 53 Q CA 2.185 58.029 55.803 0.068 0.000 0.867 53 Q CB -0.257 28.510 28.738 0.048 0.000 0.911 53 Q HN 0.766 nan 8.270 nan 0.000 0.417 54 F N -1.261 118.625 119.950 -0.107 0.000 2.074 54 F HA -0.126 4.401 4.527 -0.000 0.000 0.290 54 F C 1.415 177.096 175.800 -0.197 0.000 1.118 54 F CA 1.322 59.168 58.000 -0.256 0.000 1.199 54 F CB -0.432 38.259 39.000 -0.516 0.000 1.012 54 F HN 0.111 nan 8.300 nan 0.000 0.472 55 W N 1.024 122.537 121.300 0.355 0.000 2.421 55 W HA -0.079 4.581 4.660 -0.000 0.000 0.270 55 W C 2.183 178.862 176.519 0.266 0.000 1.233 55 W CA 0.921 58.410 57.345 0.240 0.000 1.226 55 W CB -0.257 29.271 29.460 0.113 0.000 1.121 55 W HN 0.148 nan 8.180 nan 0.000 0.579 56 E N -0.789 119.622 120.200 0.350 0.000 2.140 56 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 56 E C 2.048 178.746 176.600 0.164 0.000 0.973 56 E CA 1.248 57.795 56.400 0.246 0.000 0.829 56 E CB -0.225 29.565 29.700 0.150 0.000 0.781 56 E HN 0.066 nan 8.360 nan 0.000 0.466 57 T N 0.639 115.243 114.554 0.084 0.000 2.684 57 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 57 T C 1.239 175.959 174.700 0.034 0.000 1.036 57 T CA 1.461 63.566 62.100 0.007 0.000 1.148 57 T CB -0.385 68.432 68.868 -0.085 0.000 0.863 57 T HN 0.408 nan 8.240 nan 0.000 0.436 58 W N 1.593 122.785 121.300 -0.181 0.000 2.338 58 W HA -0.127 4.533 4.660 -0.000 0.000 0.304 58 W C 1.879 178.414 176.519 0.027 0.000 1.212 58 W CA 0.644 57.917 57.345 -0.119 0.000 1.264 58 W CB -0.656 28.738 29.460 -0.111 0.000 1.142 58 W HN 0.161 nan 8.180 nan 0.000 0.512 59 L N 1.771 123.161 121.223 0.278 0.000 2.043 59 L HA -0.048 4.292 4.340 -0.000 0.000 0.212 59 L C 2.475 179.259 176.870 -0.143 0.000 1.075 59 L CA 2.716 57.553 54.840 -0.005 0.000 0.752 59 L CB -1.525 40.641 42.059 0.180 0.000 0.891 59 L HN 0.157 nan 8.230 nan 0.000 0.432 60 G N -1.689 107.085 108.800 -0.044 0.000 2.476 60 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 60 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 60 G C 1.617 176.456 174.900 -0.102 0.000 1.164 60 G CA 1.059 46.134 45.100 -0.042 0.000 0.768 60 G HN 0.498 nan 8.290 nan 0.000 0.560 61 S N 0.126 115.722 115.700 -0.174 0.000 2.355 61 S HA -0.087 4.383 4.470 -0.000 0.000 0.222 61 S C 2.431 176.878 174.600 -0.255 0.000 1.031 61 S CA 1.097 59.180 58.200 -0.195 0.000 0.993 61 S CB -0.229 62.846 63.200 -0.209 0.000 0.859 61 S HN 0.324 nan 8.310 nan 0.000 0.453 62 Q N 0.311 119.833 119.800 -0.464 0.000 2.234 62 Q HA -0.106 4.234 4.340 -0.000 0.000 0.206 62 Q C 2.436 178.310 176.000 -0.209 0.000 0.980 62 Q CA 0.888 56.435 55.803 -0.427 0.000 0.869 62 Q CB -0.856 27.440 28.738 -0.737 0.000 0.912 62 Q HN 0.556 nan 8.270 nan 0.000 0.436 63 C N -0.036 119.160 119.300 -0.173 0.000 2.476 63 C HA -0.087 4.373 4.460 -0.000 0.000 0.278 63 C C 2.831 177.812 174.990 -0.016 0.000 1.274 63 C CA 0.709 59.678 59.018 -0.083 0.000 1.713 63 C CB -0.719 26.985 27.740 -0.060 0.000 2.039 63 C HN 0.479 nan 8.230 nan 0.000 0.484 64 R N 0.928 121.410 120.500 -0.030 0.000 2.083 64 R HA -0.105 4.235 4.340 -0.000 0.000 0.237 64 R C 1.819 178.117 176.300 -0.003 0.000 1.137 64 R CA 1.733 57.829 56.100 -0.007 0.000 0.951 64 R CB -1.067 29.222 30.300 -0.018 0.000 0.851 64 R HN 0.335 nan 8.270 nan 0.000 0.434 65 L N -0.042 121.166 121.223 -0.025 0.000 2.013 65 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 65 L C 2.370 179.248 176.870 0.012 0.000 1.073 65 L CA 2.469 57.297 54.840 -0.020 0.000 0.753 65 L CB -0.980 41.054 42.059 -0.042 0.000 0.890 65 L HN 0.463 nan 8.230 nan 0.000 0.432 66 H N -0.747 118.281 119.070 -0.070 0.000 2.387 66 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 66 H C 2.059 177.357 175.328 -0.050 0.000 1.090 66 H CA 1.774 57.788 56.048 -0.058 0.000 1.332 66 H CB 0.242 29.966 29.762 -0.062 0.000 1.386 66 H HN 0.455 nan 8.280 nan 0.000 0.516 67 E N 0.097 120.365 120.200 0.112 0.000 2.152 67 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 67 E C 2.203 178.786 176.600 -0.029 0.000 0.983 67 E CA 0.862 57.289 56.400 0.045 0.000 0.818 67 E CB 0.127 29.849 29.700 0.037 0.000 0.758 67 E HN 0.528 nan 8.360 nan 0.000 0.467 68 L N 0.286 121.490 121.223 -0.032 0.000 2.044 68 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 68 L C 2.647 179.474 176.870 -0.072 0.000 1.075 68 L CA 0.931 55.745 54.840 -0.043 0.000 0.747 68 L CB -0.218 41.822 42.059 -0.031 0.000 0.903 68 L HN -0.016 nan 8.230 nan 0.000 0.435 69 R N -0.020 120.419 120.500 -0.102 0.000 2.091 69 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 69 R C 1.620 177.821 176.300 -0.167 0.000 1.136 69 R CA 1.334 57.355 56.100 -0.132 0.000 0.959 69 R CB 0.065 30.267 30.300 -0.164 0.000 0.856 69 R HN 0.302 nan 8.270 nan 0.000 0.437 70 E N -0.499 119.559 120.200 -0.236 0.000 2.526 70 E HA 0.064 4.414 4.350 -0.000 0.000 0.208 70 E C -0.180 176.350 176.600 -0.117 0.000 0.997 70 E CA -0.028 56.246 56.400 -0.210 0.000 0.961 70 E CB 0.836 30.322 29.700 -0.356 0.000 1.030 70 E HN 0.069 nan 8.360 nan 0.000 0.483 71 K N 1.217 121.564 120.400 -0.087 0.000 2.975 71 K HA -0.237 4.082 4.320 -0.000 0.000 0.257 71 K C -0.050 176.523 176.600 -0.045 0.000 1.005 71 K CA 1.076 57.331 56.287 -0.054 0.000 0.738 71 K CB -1.175 31.297 32.500 -0.047 0.000 1.236 71 K HN 0.256 nan 8.250 nan 0.000 0.483 72 E N -0.065 120.114 120.200 -0.035 0.000 2.356 72 E HA 0.315 4.665 4.350 -0.000 0.000 0.275 72 E C -0.913 175.687 176.600 -0.000 0.000 0.904 72 E CA -1.018 55.369 56.400 -0.021 0.000 0.757 72 E CB 1.270 30.969 29.700 -0.002 0.000 1.232 72 E HN 0.149 nan 8.360 nan 0.000 0.442 73 R N 2.756 123.210 120.500 -0.077 0.000 2.522 73 R HA 0.157 4.497 4.340 -0.000 0.000 0.284 73 R C 0.372 176.635 176.300 -0.061 0.000 1.032 73 R CA 0.038 56.056 56.100 -0.136 0.000 1.049 73 R CB 0.328 30.439 30.300 -0.316 0.000 0.956 73 R HN 0.524 nan 8.270 nan 0.000 0.422 74 I N 2.711 123.239 120.570 -0.069 0.000 2.692 74 I HA -0.067 4.103 4.170 -0.000 0.000 0.284 74 I C 0.464 176.507 176.117 -0.123 0.000 1.159 74 I CA 0.307 61.492 61.300 -0.191 0.000 1.423 74 I CB 0.764 38.550 38.000 -0.357 0.000 1.380 74 I HN 0.713 nan 8.210 nan 0.000 0.580 75 S N 5.479 121.115 115.700 -0.108 0.000 2.593 75 S HA 0.138 4.608 4.470 -0.000 0.000 0.269 75 S C 1.086 175.679 174.600 -0.012 0.000 1.334 75 S CA -0.866 57.318 58.200 -0.027 0.000 1.015 75 S CB 1.654 64.852 63.200 -0.004 0.000 0.912 75 S HN 0.538 nan 8.310 nan 0.000 0.541 76 V N 2.166 122.126 119.914 0.075 0.000 2.295 76 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 76 V C 2.982 179.093 176.094 0.029 0.000 1.049 76 V CA 2.276 64.647 62.300 0.119 0.000 1.024 76 V CB -1.893 30.079 31.823 0.248 0.000 0.648 76 V HN 1.045 nan 8.190 nan 0.000 0.447 77 A N 0.282 123.121 122.820 0.031 0.000 1.884 77 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 77 A C 2.428 179.859 177.584 -0.255 0.000 1.197 77 A CA 2.802 54.699 52.037 -0.233 0.000 0.637 77 A CB -0.979 17.995 19.000 -0.043 0.000 0.827 77 A HN 0.622 nan 8.150 nan 0.000 0.450 78 A N -0.634 122.097 122.820 -0.147 0.000 1.898 78 A HA 0.241 4.561 4.320 -0.000 0.000 0.216 78 A C 2.509 179.996 177.584 -0.160 0.000 1.181 78 A CA 1.968 53.912 52.037 -0.155 0.000 0.620 78 A CB -1.015 17.882 19.000 -0.173 0.000 0.819 78 A HN 1.169 nan 8.150 nan 0.000 0.442 79 A N 0.378 123.112 122.820 -0.142 0.000 1.972 79 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 79 A C 2.494 180.037 177.584 -0.068 0.000 1.169 79 A CA 2.355 54.331 52.037 -0.102 0.000 0.635 79 A CB -0.827 18.141 19.000 -0.053 0.000 0.810 79 A HN 0.949 nan 8.150 nan 0.000 0.446 80 S N -0.459 115.174 115.700 -0.111 0.000 2.395 80 S HA -0.097 4.373 4.470 -0.000 0.000 0.225 80 S C 1.862 176.389 174.600 -0.122 0.000 1.027 80 S CA 1.325 59.458 58.200 -0.111 0.000 0.965 80 S CB -0.314 62.754 63.200 -0.221 0.000 0.812 80 S HN 0.537 nan 8.310 nan 0.000 0.482 81 K N 0.857 121.154 120.400 -0.171 0.000 2.280 81 K HA 0.111 4.431 4.320 -0.000 0.000 0.202 81 K C 1.778 178.353 176.600 -0.042 0.000 1.047 81 K CA 1.026 57.240 56.287 -0.122 0.000 0.942 81 K CB -0.312 32.109 32.500 -0.133 0.000 0.739 81 K HN 0.493 nan 8.250 nan 0.000 0.457 82 I N 0.110 120.671 120.570 -0.015 0.000 2.162 82 I HA -0.258 3.912 4.170 -0.000 0.000 0.238 82 I C 2.076 178.287 176.117 0.157 0.000 1.076 82 I CA 0.582 61.923 61.300 0.068 0.000 1.353 82 I CB -0.222 37.793 38.000 0.025 0.000 1.063 82 I HN 0.157 nan 8.210 nan 0.000 0.408 83 L N 0.344 121.664 121.223 0.160 0.000 2.043 83 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 83 L C 2.699 179.599 176.870 0.050 0.000 1.075 83 L CA 2.164 57.115 54.840 0.184 0.000 0.752 83 L CB -0.652 41.497 42.059 0.150 0.000 0.891 83 L HN 0.275 nan 8.230 nan 0.000 0.432 84 S N -0.622 115.081 115.700 0.006 0.000 2.348 84 S HA -0.251 4.219 4.470 -0.000 0.000 0.221 84 S C 1.871 176.469 174.600 -0.004 0.000 1.033 84 S CA 2.019 60.201 58.200 -0.030 0.000 1.010 84 S CB -0.589 62.570 63.200 -0.067 0.000 0.891 84 S HN 0.707 nan 8.310 nan 0.000 0.442 85 N N 0.922 119.625 118.700 0.004 0.000 2.223 85 N HA -0.051 4.689 4.740 -0.000 0.000 0.185 85 N C 1.843 177.383 175.510 0.051 0.000 1.016 85 N CA 1.081 54.148 53.050 0.029 0.000 0.863 85 N CB -0.196 38.303 38.487 0.021 0.000 0.983 85 N HN 0.313 nan 8.380 nan 0.000 0.429 86 L N 1.181 122.414 121.223 0.016 0.000 1.988 86 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 86 L C 2.026 178.811 176.870 -0.141 0.000 1.071 86 L CA 1.543 56.320 54.840 -0.105 0.000 0.744 86 L CB -1.041 40.856 42.059 -0.270 0.000 0.893 86 L HN 0.013 nan 8.230 nan 0.000 0.433 87 V N -0.013 119.794 119.914 -0.177 0.000 2.250 87 V HA -0.388 3.732 4.120 -0.000 0.000 0.250 87 V C 2.494 178.583 176.094 -0.010 0.000 1.060 87 V CA 2.455 64.660 62.300 -0.158 0.000 1.030 87 V CB -0.847 30.893 31.823 -0.138 0.000 0.643 87 V HN 0.639 nan 8.190 nan 0.000 0.445 88 Y N 0.084 120.329 120.300 -0.090 0.000 2.315 88 Y HA -0.269 4.281 4.550 -0.000 0.000 0.288 88 Y C 2.646 178.503 175.900 -0.072 0.000 1.154 88 Y CA 1.780 59.839 58.100 -0.068 0.000 1.229 88 Y CB -0.037 38.386 38.460 -0.061 0.000 0.980 88 Y HN 0.270 nan 8.280 nan 0.000 0.540 89 Q N -0.819 118.956 119.800 -0.042 0.000 2.170 89 Q HA -0.203 4.137 4.340 -0.000 0.000 0.203 89 Q C 1.259 177.071 176.000 -0.313 0.000 0.976 89 Q CA 1.557 57.238 55.803 -0.202 0.000 0.858 89 Q CB -0.400 28.194 28.738 -0.239 0.000 0.907 89 Q HN 0.690 nan 8.270 nan 0.000 0.433 90 Y N 0.389 120.540 120.300 -0.249 0.000 2.461 90 Y HA 0.110 4.660 4.550 -0.000 0.000 0.277 90 Y C 0.643 176.416 175.900 -0.213 0.000 1.182 90 Y CA -0.272 57.696 58.100 -0.220 0.000 1.276 90 Y CB 0.262 38.583 38.460 -0.233 0.000 1.087 90 Y HN -0.140 nan 8.280 nan 0.000 0.519 91 K N 0.618 120.921 120.400 -0.161 0.000 2.473 91 K HA 0.093 4.413 4.320 -0.000 0.000 0.277 91 K C 1.204 177.722 176.600 -0.137 0.000 1.052 91 K CA 1.391 57.564 56.287 -0.190 0.000 1.114 91 K CB -0.292 31.973 32.500 -0.391 0.000 0.869 91 K HN 0.546 nan 8.250 nan 0.000 0.481 92 G N 2.637 111.391 108.800 -0.078 0.000 2.279 92 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.223 92 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.223 92 G C 0.942 175.823 174.900 -0.031 0.000 1.015 92 G CA 0.334 45.400 45.100 -0.057 0.000 0.621 92 G HN 0.786 nan 8.290 nan 0.000 0.506 93 A N 0.374 123.189 122.820 -0.008 0.000 2.070 93 A HA 0.451 4.771 4.320 -0.000 0.000 0.220 93 A C 2.634 180.219 177.584 0.000 0.000 1.159 93 A CA 2.539 54.589 52.037 0.022 0.000 0.656 93 A CB -0.617 18.450 19.000 0.113 0.000 0.800 93 A HN 2.622 nan 8.150 nan 0.000 0.453 94 G N -1.861 106.930 108.800 -0.015 0.000 2.151 94 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.156 94 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.156 94 G C -0.094 174.784 174.900 -0.037 0.000 1.017 94 G CA -0.055 45.030 45.100 -0.025 0.000 0.686 94 G HN 0.359 nan 8.290 nan 0.000 0.503 95 L N 0.825 122.018 121.223 -0.051 0.000 2.417 95 L HA 0.596 4.936 4.340 -0.000 0.000 0.268 95 L C 0.707 177.551 176.870 -0.042 0.000 1.158 95 L CA 0.021 54.821 54.840 -0.068 0.000 0.819 95 L CB 1.620 43.608 42.059 -0.118 0.000 1.112 95 L HN 0.221 nan 8.230 nan 0.000 0.458 96 S N 5.422 121.105 115.700 -0.028 0.000 2.733 96 S HA 0.748 5.218 4.470 -0.000 0.000 0.307 96 S C -0.684 173.914 174.600 -0.003 0.000 1.127 96 S CA -0.707 57.484 58.200 -0.015 0.000 1.097 96 S CB 0.390 63.582 63.200 -0.013 0.000 1.003 96 S HN 0.554 nan 8.310 nan 0.000 0.477 97 M N 2.809 122.405 119.600 -0.006 0.000 2.449 97 M HA 0.650 5.130 4.480 -0.000 0.000 0.291 97 M C -0.841 175.447 176.300 -0.020 0.000 1.148 97 M CA -0.854 54.447 55.300 0.002 0.000 0.925 97 M CB 1.310 33.920 32.600 0.017 0.000 1.767 97 M HN 0.542 nan 8.290 nan 0.000 0.503 98 G N 1.086 109.892 108.800 0.009 0.000 2.737 98 G HA2 0.650 4.610 3.960 -0.000 0.000 0.290 98 G HA3 0.650 4.610 3.960 -0.000 0.000 0.290 98 G C -1.595 173.338 174.900 0.055 0.000 1.482 98 G CA -0.403 44.711 45.100 0.022 0.000 1.017 98 G HN 0.891 nan 8.290 nan 0.000 0.529 99 T N 0.909 115.452 114.554 -0.019 0.000 2.864 99 T HA 0.685 5.035 4.350 -0.000 0.000 0.299 99 T C -1.009 173.747 174.700 0.094 0.000 1.166 99 T CA -0.572 61.560 62.100 0.054 0.000 1.007 99 T CB 1.619 70.507 68.868 0.033 0.000 1.219 99 T HN 0.331 nan 8.240 nan 0.000 0.506 100 M N 3.581 123.265 119.600 0.139 0.000 2.167 100 M HA 0.562 5.042 4.480 -0.000 0.000 0.333 100 M C -0.950 175.440 176.300 0.151 0.000 1.030 100 M CA -0.598 54.816 55.300 0.190 0.000 0.963 100 M CB 1.452 34.189 32.600 0.229 0.000 1.589 100 M HN 0.380 nan 8.290 nan 0.000 0.431 101 I N 3.373 124.054 120.570 0.186 0.000 2.312 101 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 101 I C -0.784 175.460 176.117 0.211 0.000 1.008 101 I CA -0.461 60.941 61.300 0.170 0.000 1.226 101 I CB 0.488 38.588 38.000 0.167 0.000 1.371 101 I HN 0.653 nan 8.210 nan 0.000 0.468 102 C N 4.841 124.240 119.300 0.164 0.000 2.379 102 C HA 0.951 5.411 4.460 -0.000 0.000 0.323 102 C C 0.644 175.753 174.990 0.198 0.000 1.262 102 C CA -0.551 58.571 59.018 0.173 0.000 1.581 102 C CB 0.872 28.693 27.740 0.134 0.000 2.221 102 C HN 0.990 nan 8.230 nan 0.000 0.497 103 G N 1.339 110.271 108.800 0.219 0.000 2.703 103 G HA2 0.559 4.519 3.960 -0.000 0.000 0.294 103 G HA3 0.559 4.519 3.960 -0.000 0.000 0.294 103 G C -2.340 172.735 174.900 0.292 0.000 1.451 103 G CA -0.186 45.073 45.100 0.265 0.000 0.869 103 G HN 0.509 nan 8.290 nan 0.000 0.516 104 Y N 1.409 121.808 120.300 0.165 0.000 2.350 104 Y HA 0.430 4.980 4.550 -0.000 0.000 0.338 104 Y C 1.222 177.190 175.900 0.113 0.000 0.961 104 Y CA -1.741 56.435 58.100 0.126 0.000 1.100 104 Y CB 1.794 40.315 38.460 0.103 0.000 1.179 104 Y HN 0.792 nan 8.280 nan 0.000 0.454 105 K N 1.717 122.155 120.400 0.062 0.000 4.009 105 K HA -0.361 3.959 4.320 -0.000 0.000 0.246 105 K C 1.056 177.708 176.600 0.086 0.000 0.815 105 K CA 2.780 59.104 56.287 0.062 0.000 0.923 105 K CB -0.599 31.929 32.500 0.046 0.000 1.721 105 K HN 0.808 nan 8.250 nan 0.000 0.618 106 E N -0.859 119.409 120.200 0.114 0.000 2.099 106 E HA 0.283 4.633 4.350 -0.000 0.000 0.191 106 E C 1.131 177.818 176.600 0.146 0.000 0.962 106 E CA 0.396 56.872 56.400 0.127 0.000 0.826 106 E CB 0.376 30.163 29.700 0.144 0.000 0.788 106 E HN 0.475 nan 8.360 nan 0.000 0.461 107 G N 0.963 109.899 108.800 0.226 0.000 2.428 107 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.202 107 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.202 107 G C -2.926 172.029 174.900 0.093 0.000 1.247 107 G CA -0.924 44.319 45.100 0.239 0.000 1.020 107 G HN -0.032 nan 8.290 nan 0.000 0.529 108 P HA 0.531 nan 4.420 nan 0.000 0.280 108 P C -0.512 176.764 177.300 -0.040 0.000 1.244 108 P CA 0.179 63.065 63.100 -0.357 0.000 0.784 108 P CB 1.508 32.870 31.700 -0.563 0.000 0.913 109 T N 3.307 117.892 114.554 0.053 0.000 2.952 109 T HA 0.605 4.955 4.350 -0.000 0.000 0.305 109 T C -0.426 174.325 174.700 0.085 0.000 1.064 109 T CA -0.332 61.801 62.100 0.056 0.000 1.008 109 T CB 0.775 69.716 68.868 0.122 0.000 1.078 109 T HN 0.178 nan 8.240 nan 0.000 0.459 110 I N 2.632 123.205 120.570 0.004 0.000 2.466 110 I HA 0.476 4.646 4.170 -0.000 0.000 0.289 110 I C -1.423 174.715 176.117 0.035 0.000 1.026 110 I CA -0.932 60.433 61.300 0.109 0.000 1.078 110 I CB 1.773 39.871 38.000 0.164 0.000 1.249 110 I HN 0.579 nan 8.210 nan 0.000 0.429 111 Y N 4.872 125.320 120.300 0.246 0.000 2.409 111 Y HA 0.375 4.925 4.550 -0.000 0.000 0.343 111 Y C -0.565 175.457 175.900 0.203 0.000 0.973 111 Y CA -0.650 57.590 58.100 0.233 0.000 1.064 111 Y CB 1.983 40.521 38.460 0.130 0.000 1.207 111 Y HN 0.421 nan 8.280 nan 0.000 0.452 112 Y N 3.414 123.793 120.300 0.132 0.000 2.326 112 Y HA 0.691 5.241 4.550 -0.000 0.000 0.337 112 Y C -1.402 174.479 175.900 -0.032 0.000 1.023 112 Y CA -1.063 56.948 58.100 -0.148 0.000 1.143 112 Y CB 0.749 38.761 38.460 -0.746 0.000 1.183 112 Y HN 0.350 nan 8.280 nan 0.000 0.485 113 V N 6.916 126.509 119.914 -0.535 0.000 2.709 113 V HA 0.420 4.540 4.120 -0.000 0.000 0.308 113 V C -1.120 174.588 176.094 -0.643 0.000 1.062 113 V CA -0.715 61.299 62.300 -0.476 0.000 0.901 113 V CB 1.915 33.634 31.823 -0.173 0.000 1.003 113 V HN 0.871 nan 8.190 nan 0.000 0.425 114 D N 1.602 121.684 120.400 -0.530 0.000 2.559 114 D HA 0.312 4.952 4.640 -0.000 0.000 0.250 114 D C 0.829 177.036 176.300 -0.155 0.000 1.135 114 D CA -0.131 53.666 54.000 -0.338 0.000 0.955 114 D CB 1.481 42.089 40.800 -0.321 0.000 1.442 114 D HN 0.355 nan 8.370 nan 0.000 0.471 115 S N -0.729 114.915 115.700 -0.093 0.000 2.537 115 S HA -0.146 4.324 4.470 -0.000 0.000 0.240 115 S C 0.605 175.188 174.600 -0.028 0.000 0.981 115 S CA 0.811 58.974 58.200 -0.060 0.000 0.948 115 S CB -0.423 62.746 63.200 -0.051 0.000 0.759 115 S HN 0.476 nan 8.310 nan 0.000 0.531 116 D N 1.222 121.612 120.400 -0.016 0.000 2.355 116 D HA 0.291 4.931 4.640 -0.000 0.000 0.218 116 D C 1.398 177.745 176.300 0.080 0.000 1.004 116 D CA 0.838 54.853 54.000 0.025 0.000 0.880 116 D CB -0.166 40.654 40.800 0.032 0.000 0.911 116 D HN 0.542 nan 8.370 nan 0.000 0.528 117 G N 0.135 108.968 108.800 0.055 0.000 2.132 117 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.228 117 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.228 117 G C 0.352 175.252 174.900 -0.000 0.000 1.000 117 G CA 0.136 45.296 45.100 0.100 0.000 0.693 117 G HN 0.268 nan 8.290 nan 0.000 0.515 118 T N 0.234 114.762 114.554 -0.043 0.000 2.845 118 T HA 0.612 4.962 4.350 -0.000 0.000 0.288 118 T C 0.312 174.954 174.700 -0.097 0.000 0.980 118 T CA -0.067 62.011 62.100 -0.037 0.000 1.071 118 T CB 1.641 70.519 68.868 0.016 0.000 0.941 118 T HN 0.524 nan 8.240 nan 0.000 0.487 119 R N 3.265 123.757 120.500 -0.013 0.000 2.514 119 R HA 0.629 4.969 4.340 -0.000 0.000 0.296 119 R C -1.775 174.626 176.300 0.169 0.000 1.012 119 R CA -0.579 55.540 56.100 0.031 0.000 0.897 119 R CB 0.786 31.078 30.300 -0.013 0.000 1.184 119 R HN 0.559 nan 8.270 nan 0.000 0.440 120 L N 3.596 124.993 121.223 0.290 0.000 2.431 120 L HA 0.495 4.835 4.340 -0.000 0.000 0.266 120 L C -0.820 176.289 176.870 0.398 0.000 0.978 120 L CA -0.926 54.119 54.840 0.341 0.000 0.822 120 L CB 2.474 44.718 42.059 0.308 0.000 1.310 120 L HN 0.542 nan 8.230 nan 0.000 0.409 121 K N 1.550 122.090 120.400 0.234 0.000 2.211 121 K HA 0.747 5.067 4.320 -0.000 0.000 0.275 121 K C -0.381 176.249 176.600 0.050 0.000 1.024 121 K CA -0.239 55.957 56.287 -0.152 0.000 0.887 121 K CB 1.672 34.005 32.500 -0.279 0.000 1.084 121 K HN 0.779 nan 8.250 nan 0.000 0.463 122 G N 1.788 110.587 108.800 -0.001 0.000 2.663 122 G HA2 0.145 4.105 3.960 -0.000 0.000 0.299 122 G HA3 0.145 4.105 3.960 -0.000 0.000 0.299 122 G C -0.680 174.034 174.900 -0.309 0.000 1.372 122 G CA -0.536 44.429 45.100 -0.225 0.000 0.781 122 G HN 0.633 nan 8.290 nan 0.000 0.491 123 D N -0.958 119.220 120.400 -0.370 0.000 2.380 123 D HA 0.164 4.804 4.640 -0.000 0.000 0.212 123 D C 0.487 176.641 176.300 -0.243 0.000 1.021 123 D CA 0.906 54.791 54.000 -0.192 0.000 0.884 123 D CB 1.357 42.106 40.800 -0.085 0.000 1.001 123 D HN 0.236 nan 8.370 nan 0.000 0.506 124 I N 0.083 120.359 120.570 -0.490 0.000 2.692 124 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 124 I C -1.380 174.478 176.117 -0.432 0.000 1.200 124 I CA -0.721 60.387 61.300 -0.319 0.000 1.036 124 I CB 2.383 40.221 38.000 -0.270 0.000 1.258 124 I HN -0.276 nan 8.210 nan 0.000 0.421 125 F N 3.664 123.657 119.950 0.070 0.000 2.608 125 F HA 0.550 5.077 4.527 -0.000 0.000 0.309 125 F C -0.606 175.101 175.800 -0.156 0.000 1.103 125 F CA -0.663 57.361 58.000 0.039 0.000 0.954 125 F CB 2.155 41.177 39.000 0.037 0.000 1.267 125 F HN 0.365 nan 8.300 nan 0.000 0.444 126 C N 2.409 121.609 119.300 -0.167 0.000 2.563 126 C HA 0.915 5.375 4.460 -0.000 0.000 0.314 126 C C -0.693 174.229 174.990 -0.113 0.000 1.199 126 C CA -0.956 57.858 59.018 -0.339 0.000 1.564 126 C CB 1.552 28.760 27.740 -0.887 0.000 2.173 126 C HN 0.548 nan 8.230 nan 0.000 0.485 127 V N 1.792 121.689 119.914 -0.030 0.000 2.888 127 V HA 1.006 5.126 4.120 -0.000 0.000 0.309 127 V C 0.191 176.309 176.094 0.040 0.000 1.114 127 V CA 0.490 62.808 62.300 0.031 0.000 0.940 127 V CB 1.532 33.413 31.823 0.098 0.000 1.021 127 V HN 1.554 nan 8.190 nan 0.000 0.426 128 G N 2.429 111.260 108.800 0.051 0.000 2.357 128 G HA2 0.171 4.131 3.960 -0.000 0.000 0.643 128 G HA3 0.171 4.131 3.960 -0.000 0.000 0.643 128 G C 0.492 175.431 174.900 0.065 0.000 1.358 128 G CA 0.114 45.249 45.100 0.059 0.000 0.986 128 G HN 1.374 nan 8.290 nan 0.000 0.620 129 S N -1.126 114.629 115.700 0.091 0.000 2.420 129 S HA 0.048 4.518 4.470 -0.000 0.000 0.237 129 S C 2.119 176.795 174.600 0.128 0.000 1.023 129 S CA 2.166 60.441 58.200 0.124 0.000 0.991 129 S CB -0.069 63.256 63.200 0.209 0.000 0.792 129 S HN 2.077 nan 8.310 nan 0.000 0.488 130 G N 1.452 110.337 108.800 0.141 0.000 3.189 130 G HA2 0.184 4.144 3.960 -0.000 0.000 0.225 130 G HA3 0.184 4.144 3.960 -0.000 0.000 0.225 130 G C 1.251 176.198 174.900 0.078 0.000 1.159 130 G CA 0.159 45.384 45.100 0.209 0.000 0.763 130 G HN 0.720 nan 8.290 nan 0.000 0.549 131 Q N 0.992 120.792 119.800 0.001 0.000 2.062 131 Q HA -0.260 4.080 4.340 -0.000 0.000 0.209 131 Q C 2.284 178.252 176.000 -0.053 0.000 0.996 131 Q CA 2.413 58.185 55.803 -0.052 0.000 0.859 131 Q CB -1.512 27.230 28.738 0.006 0.000 0.920 131 Q HN 0.340 nan 8.270 nan 0.000 0.415 132 T N -1.323 113.151 114.554 -0.134 0.000 2.778 132 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 132 T C 1.488 176.061 174.700 -0.211 0.000 1.050 132 T CA 1.444 63.432 62.100 -0.187 0.000 1.137 132 T CB -0.524 68.084 68.868 -0.433 0.000 0.860 132 T HN 0.307 nan 8.240 nan 0.000 0.468 133 F N 2.421 122.417 119.950 0.076 0.000 2.146 133 F HA 0.327 4.854 4.527 -0.000 0.000 0.298 133 F C 3.001 178.826 175.800 0.042 0.000 1.096 133 F CA 0.127 58.164 58.000 0.062 0.000 1.275 133 F CB -1.336 37.699 39.000 0.058 0.000 1.008 133 F HN 0.289 nan 8.300 nan 0.000 0.480 134 A N -0.978 121.924 122.820 0.137 0.000 1.898 134 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 134 A C 2.113 179.680 177.584 -0.028 0.000 1.181 134 A CA 1.266 53.312 52.037 0.015 0.000 0.620 134 A CB -1.468 17.488 19.000 -0.075 0.000 0.819 134 A HN 0.443 nan 8.150 nan 0.000 0.442 135 Y N 0.138 120.432 120.300 -0.009 0.000 2.207 135 Y HA -0.182 4.368 4.550 -0.000 0.000 0.287 135 Y C 2.763 178.641 175.900 -0.037 0.000 1.156 135 Y CA 0.702 58.777 58.100 -0.042 0.000 1.182 135 Y CB -0.460 37.967 38.460 -0.056 0.000 0.979 135 Y HN 0.403 nan 8.280 nan 0.000 0.521 136 G N -0.253 108.639 108.800 0.154 0.000 2.514 136 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 136 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 136 G C 1.710 176.647 174.900 0.061 0.000 1.198 136 G CA 1.678 46.838 45.100 0.100 0.000 0.780 136 G HN 0.253 nan 8.290 nan 0.000 0.565 137 V N 0.710 120.653 119.914 0.048 0.000 2.220 137 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 137 V C 2.843 178.919 176.094 -0.030 0.000 1.049 137 V CA 1.609 63.908 62.300 -0.001 0.000 1.003 137 V CB -0.726 31.086 31.823 -0.018 0.000 0.634 137 V HN 0.238 nan 8.190 nan 0.000 0.444 138 L N 0.382 121.568 121.223 -0.062 0.000 1.991 138 L HA -0.279 4.061 4.340 -0.000 0.000 0.221 138 L C 2.222 179.072 176.870 -0.033 0.000 1.079 138 L CA 2.319 57.087 54.840 -0.120 0.000 0.778 138 L CB -1.446 40.516 42.059 -0.161 0.000 0.893 138 L HN 0.391 nan 8.230 nan 0.000 0.437 139 D N -1.146 119.263 120.400 0.015 0.000 2.149 139 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 139 D C 2.324 178.647 176.300 0.038 0.000 1.001 139 D CA 1.675 55.691 54.000 0.026 0.000 0.849 139 D CB -0.172 40.642 40.800 0.023 0.000 0.939 139 D HN 0.509 nan 8.370 nan 0.000 0.449 140 S N -0.814 114.899 115.700 0.022 0.000 2.425 140 S HA -0.000 4.470 4.470 -0.000 0.000 0.225 140 S C 1.351 175.958 174.600 0.013 0.000 1.024 140 S CA 0.369 58.579 58.200 0.017 0.000 0.951 140 S CB -0.150 63.053 63.200 0.005 0.000 0.796 140 S HN 0.109 nan 8.310 nan 0.000 0.498 141 N N 0.108 118.809 118.700 0.001 0.000 2.251 141 N HA 0.272 5.012 4.740 -0.000 0.000 0.217 141 N C -0.817 174.678 175.510 -0.024 0.000 1.124 141 N CA -0.295 52.743 53.050 -0.019 0.000 0.843 141 N CB 0.266 38.731 38.487 -0.036 0.000 1.024 141 N HN 0.550 nan 8.380 nan 0.000 0.501 142 Y N 1.026 121.258 120.300 -0.113 0.000 2.320 142 Y HA 0.512 5.062 4.550 -0.000 0.000 0.334 142 Y C -0.884 175.001 175.900 -0.025 0.000 1.055 142 Y CA -0.544 57.482 58.100 -0.123 0.000 1.143 142 Y CB 0.640 39.007 38.460 -0.155 0.000 1.193 142 Y HN -0.258 nan 8.280 nan 0.000 0.477 143 K N 6.319 126.279 120.400 -0.734 0.000 2.535 143 K HA 0.071 4.391 4.320 -0.000 0.000 0.251 143 K C -0.254 176.020 176.600 -0.543 0.000 0.942 143 K CA -0.691 55.313 56.287 -0.472 0.000 0.798 143 K CB 0.680 33.069 32.500 -0.185 0.000 1.267 143 K HN 0.858 nan 8.250 nan 0.000 0.434 144 W N 3.276 124.320 121.300 -0.427 0.000 2.342 144 W HA -0.174 4.486 4.660 -0.000 0.000 0.297 144 W C -0.432 176.076 176.519 -0.018 0.000 1.213 144 W CA 2.005 59.260 57.345 -0.150 0.000 1.251 144 W CB 0.313 29.778 29.460 0.008 0.000 1.136 144 W HN 0.729 nan 8.180 nan 0.000 0.526 145 D N 1.455 121.896 120.400 0.069 0.000 2.355 145 D HA -0.006 4.634 4.640 -0.000 0.000 0.253 145 D C 0.348 176.624 176.300 -0.040 0.000 1.187 145 D CA 0.141 54.155 54.000 0.023 0.000 0.900 145 D CB -0.383 40.457 40.800 0.067 0.000 0.915 145 D HN -0.086 nan 8.370 nan 0.000 0.516 146 L N 0.766 121.939 121.223 -0.084 0.000 2.472 146 L HA 0.202 4.542 4.340 -0.000 0.000 0.260 146 L C 0.848 177.729 176.870 0.018 0.000 1.209 146 L CA -0.055 54.736 54.840 -0.083 0.000 0.817 146 L CB 0.820 42.752 42.059 -0.212 0.000 1.106 146 L HN 0.032 nan 8.230 nan 0.000 0.479 147 S N -0.079 115.615 115.700 -0.011 0.000 2.687 147 S HA 0.355 4.825 4.470 -0.000 0.000 0.283 147 S C 0.970 175.610 174.600 0.066 0.000 1.170 147 S CA -0.792 57.435 58.200 0.046 0.000 1.008 147 S CB 1.328 64.525 63.200 -0.006 0.000 1.026 147 S HN 0.315 nan 8.310 nan 0.000 0.541 148 V N 1.045 121.027 119.914 0.114 0.000 2.490 148 V HA -0.146 3.974 4.120 -0.000 0.000 0.250 148 V C 2.702 178.725 176.094 -0.119 0.000 1.061 148 V CA 2.335 64.649 62.300 0.024 0.000 1.064 148 V CB -1.045 30.780 31.823 0.003 0.000 0.670 148 V HN 1.031 nan 8.190 nan 0.000 0.461 149 E N -0.224 119.927 120.200 -0.082 0.000 2.072 149 E HA -0.207 4.143 4.350 -0.000 0.000 0.190 149 E C 1.849 178.400 176.600 -0.081 0.000 0.982 149 E CA 1.290 57.631 56.400 -0.098 0.000 0.803 149 E CB 0.017 29.673 29.700 -0.073 0.000 0.755 149 E HN 0.589 nan 8.360 nan 0.000 0.453 150 D N 0.490 120.840 120.400 -0.084 0.000 2.084 150 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 150 D C 1.860 178.137 176.300 -0.037 0.000 0.990 150 D CA 1.469 55.432 54.000 -0.062 0.000 0.826 150 D CB -0.513 40.235 40.800 -0.087 0.000 0.971 150 D HN 0.262 nan 8.370 nan 0.000 0.453 151 A N 0.870 123.592 122.820 -0.162 0.000 1.892 151 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 151 A C 2.418 179.996 177.584 -0.008 0.000 1.188 151 A CA 1.258 53.179 52.037 -0.194 0.000 0.631 151 A CB -0.993 17.489 19.000 -0.864 0.000 0.822 151 A HN 0.234 nan 8.150 nan 0.000 0.447 152 L N -2.390 118.769 121.223 -0.107 0.000 2.012 152 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 152 L C 2.587 179.465 176.870 0.014 0.000 1.073 152 L CA 2.142 56.941 54.840 -0.069 0.000 0.748 152 L CB -0.643 41.310 42.059 -0.176 0.000 0.891 152 L HN 0.637 nan 8.230 nan 0.000 0.431 153 Y N 0.143 120.382 120.300 -0.103 0.000 2.070 153 Y HA -0.359 4.191 4.550 -0.000 0.000 0.280 153 Y C 2.481 178.344 175.900 -0.061 0.000 1.148 153 Y CA 1.720 59.763 58.100 -0.095 0.000 1.125 153 Y CB -0.242 38.156 38.460 -0.103 0.000 0.975 153 Y HN 0.039 nan 8.280 nan 0.000 0.492 154 L N 0.787 122.035 121.223 0.041 0.000 2.011 154 L HA -0.243 4.097 4.340 -0.000 0.000 0.225 154 L C 2.432 179.225 176.870 -0.129 0.000 1.084 154 L CA 2.573 57.362 54.840 -0.086 0.000 0.791 154 L CB -1.521 40.462 42.059 -0.127 0.000 0.898 154 L HN 0.413 nan 8.230 nan 0.000 0.440 155 G N -1.174 107.648 108.800 0.037 0.000 2.446 155 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.217 155 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.217 155 G C 1.703 176.599 174.900 -0.007 0.000 1.168 155 G CA 0.904 46.076 45.100 0.119 0.000 0.771 155 G HN 0.513 nan 8.290 nan 0.000 0.551 156 K N 0.128 120.483 120.400 -0.075 0.000 2.113 156 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 156 K C 2.564 179.043 176.600 -0.200 0.000 1.047 156 K CA 1.536 57.741 56.287 -0.137 0.000 0.928 156 K CB -0.088 32.273 32.500 -0.232 0.000 0.716 156 K HN 0.193 nan 8.250 nan 0.000 0.446 157 R N 0.649 120.945 120.500 -0.340 0.000 2.062 157 R HA 0.035 4.375 4.340 -0.000 0.000 0.229 157 R C 2.066 178.296 176.300 -0.115 0.000 1.128 157 R CA 2.085 58.000 56.100 -0.308 0.000 0.960 157 R CB -0.716 29.291 30.300 -0.488 0.000 0.855 157 R HN 0.104 nan 8.270 nan 0.000 0.432 158 S N 0.734 116.374 115.700 -0.101 0.000 2.402 158 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 158 S C 1.749 176.361 174.600 0.019 0.000 1.030 158 S CA 1.276 59.455 58.200 -0.035 0.000 1.003 158 S CB -0.279 62.880 63.200 -0.068 0.000 0.813 158 S HN 0.211 nan 8.310 nan 0.000 0.477 159 I N 0.935 121.513 120.570 0.014 0.000 2.193 159 I HA -0.050 4.120 4.170 -0.000 0.000 0.240 159 I C 2.260 178.411 176.117 0.057 0.000 1.084 159 I CA 0.766 62.092 61.300 0.043 0.000 1.365 159 I CB -1.420 36.605 38.000 0.043 0.000 1.064 159 I HN 0.269 nan 8.210 nan 0.000 0.410 160 L N 1.630 122.879 121.223 0.043 0.000 2.021 160 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 160 L C 2.624 179.590 176.870 0.160 0.000 1.074 160 L CA 2.400 57.288 54.840 0.080 0.000 0.760 160 L CB -0.994 41.117 42.059 0.086 0.000 0.889 160 L HN 0.246 nan 8.230 nan 0.000 0.433 161 A N -0.573 122.367 122.820 0.200 0.000 1.869 161 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 161 A C 2.462 180.143 177.584 0.161 0.000 1.203 161 A CA 2.751 54.944 52.037 0.261 0.000 0.638 161 A CB -1.461 17.655 19.000 0.193 0.000 0.831 161 A HN 0.639 nan 8.150 nan 0.000 0.450 162 A N -0.555 122.364 122.820 0.165 0.000 1.933 162 A HA 0.168 4.488 4.320 -0.000 0.000 0.218 162 A C 2.489 180.090 177.584 0.029 0.000 1.175 162 A CA 2.155 54.294 52.037 0.170 0.000 0.628 162 A CB -1.014 18.136 19.000 0.250 0.000 0.814 162 A HN 1.215 nan 8.150 nan 0.000 0.444 163 A N -1.049 121.786 122.820 0.026 0.000 1.972 163 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 163 A C 1.997 179.514 177.584 -0.113 0.000 1.169 163 A CA 2.147 54.163 52.037 -0.035 0.000 0.635 163 A CB -0.738 18.244 19.000 -0.030 0.000 0.810 163 A HN 0.764 nan 8.150 nan 0.000 0.446 164 H N -0.524 118.401 119.070 -0.241 0.000 2.284 164 H HA 0.022 4.578 4.556 -0.000 0.000 0.304 164 H C 2.269 177.374 175.328 -0.372 0.000 1.069 164 H CA 1.817 57.639 56.048 -0.376 0.000 1.327 164 H CB 0.006 29.541 29.762 -0.379 0.000 1.387 164 H HN 0.220 nan 8.280 nan 0.000 0.498 165 R N 0.624 120.795 120.500 -0.548 0.000 2.062 165 R HA -0.001 4.338 4.340 -0.000 0.000 0.229 165 R C 0.190 176.155 176.300 -0.558 0.000 1.128 165 R CA 0.810 56.453 56.100 -0.760 0.000 0.960 165 R CB -0.967 28.566 30.300 -1.279 0.000 0.855 165 R HN 0.415 nan 8.270 nan 0.000 0.432 166 D N 0.243 120.403 120.400 -0.401 0.000 2.348 166 D HA 0.152 4.792 4.640 -0.000 0.000 0.253 166 D C 0.680 176.867 176.300 -0.190 0.000 1.161 166 D CA 0.179 54.117 54.000 -0.105 0.000 0.876 166 D CB 1.442 42.344 40.800 0.171 0.000 1.160 166 D HN 0.118 nan 8.370 nan 0.000 0.459 167 A N 3.804 126.443 122.820 -0.301 0.000 2.014 167 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 167 A C 1.133 178.512 177.584 -0.343 0.000 1.163 167 A CA 0.802 52.598 52.037 -0.401 0.000 0.652 167 A CB -0.504 18.149 19.000 -0.578 0.000 0.808 167 A HN 0.668 nan 8.150 nan 0.000 0.449 168 Y N 0.689 120.981 120.300 -0.013 0.000 2.471 168 Y HA 0.273 4.822 4.550 -0.000 0.000 0.286 168 Y C 0.624 176.519 175.900 -0.008 0.000 1.188 168 Y CA -0.520 57.575 58.100 -0.008 0.000 1.286 168 Y CB -0.349 38.119 38.460 0.013 0.000 1.072 168 Y HN 0.110 nan 8.280 nan 0.000 0.517 169 S N -1.265 114.484 115.700 0.082 0.000 2.634 169 S HA 0.882 5.352 4.470 -0.000 0.000 0.296 169 S C 0.325 174.922 174.600 -0.006 0.000 1.104 169 S CA -0.312 57.921 58.200 0.054 0.000 0.920 169 S CB 2.330 65.572 63.200 0.070 0.000 1.111 169 S HN 0.442 nan 8.310 nan 0.000 0.493 170 G N -0.643 108.153 108.800 -0.006 0.000 2.302 170 G HA2 0.483 4.443 3.960 -0.000 0.000 0.264 170 G HA3 0.483 4.443 3.960 -0.000 0.000 0.264 170 G C 0.279 175.164 174.900 -0.025 0.000 1.335 170 G CA 0.272 45.349 45.100 -0.038 0.000 0.982 170 G HN 1.901 nan 8.290 nan 0.000 0.473 171 G N -1.058 107.717 108.800 -0.041 0.000 5.259 171 G HA2 0.321 4.281 3.960 -0.000 0.000 0.288 171 G HA3 0.321 4.281 3.960 -0.000 0.000 0.288 171 G C 0.867 175.762 174.900 -0.007 0.000 1.534 171 G CA 1.843 46.926 45.100 -0.027 0.000 1.031 171 G HN 3.003 nan 8.290 nan 0.000 0.724 172 S N -1.547 114.162 115.700 0.014 0.000 2.578 172 S HA 0.642 5.112 4.470 -0.000 0.000 0.272 172 S C -1.070 173.568 174.600 0.063 0.000 1.145 172 S CA -0.060 58.163 58.200 0.039 0.000 0.835 172 S CB 2.065 65.285 63.200 0.033 0.000 1.104 172 S HN 1.532 nan 8.310 nan 0.000 0.458 173 V N 1.899 121.871 119.914 0.097 0.000 2.472 173 V HA 0.512 4.632 4.120 -0.000 0.000 0.290 173 V C -0.198 175.985 176.094 0.149 0.000 1.037 173 V CA -0.663 61.710 62.300 0.121 0.000 0.908 173 V CB 1.154 33.048 31.823 0.118 0.000 0.985 173 V HN 0.933 nan 8.190 nan 0.000 0.454 174 N N 3.648 122.445 118.700 0.161 0.000 2.392 174 N HA 0.684 5.424 4.740 -0.000 0.000 0.283 174 N C -1.238 174.402 175.510 0.216 0.000 1.003 174 N CA -0.555 52.610 53.050 0.192 0.000 0.892 174 N CB 1.802 40.465 38.487 0.293 0.000 1.193 174 N HN 0.542 nan 8.380 nan 0.000 0.487 175 L N 2.601 123.883 121.223 0.099 0.000 2.334 175 L HA 0.570 4.910 4.340 -0.000 0.000 0.273 175 L C -1.283 175.627 176.870 0.067 0.000 1.013 175 L CA -0.737 54.188 54.840 0.141 0.000 0.816 175 L CB 1.066 43.205 42.059 0.133 0.000 1.278 175 L HN 0.521 nan 8.230 nan 0.000 0.431 176 Y N 0.353 120.795 120.300 0.237 0.000 2.479 176 Y HA 0.314 4.864 4.550 -0.000 0.000 0.338 176 Y C -0.640 175.467 175.900 0.344 0.000 1.055 176 Y CA -0.670 57.600 58.100 0.283 0.000 1.023 176 Y CB 1.813 40.338 38.460 0.108 0.000 1.287 176 Y HN 0.474 nan 8.280 nan 0.000 0.447 177 H N 2.933 122.295 119.070 0.486 0.000 2.511 177 H HA 0.706 5.262 4.556 -0.000 0.000 0.328 177 H C -1.619 173.952 175.328 0.405 0.000 1.044 177 H CA -0.870 55.418 56.048 0.399 0.000 1.212 177 H CB 1.156 31.181 29.762 0.438 0.000 1.428 177 H HN 0.488 nan 8.280 nan 0.000 0.483 178 V N 5.791 125.945 119.914 0.400 0.000 2.370 178 V HA 0.205 4.324 4.120 -0.000 0.000 0.283 178 V C 0.566 176.740 176.094 0.133 0.000 1.023 178 V CA -0.411 62.059 62.300 0.283 0.000 0.857 178 V CB 1.217 33.229 31.823 0.315 0.000 0.985 178 V HN 0.925 nan 8.190 nan 0.000 0.443 179 T N 0.265 114.852 114.554 0.054 0.000 2.905 179 T HA 0.410 4.760 4.350 -0.000 0.000 0.283 179 T C 0.825 175.514 174.700 -0.019 0.000 1.031 179 T CA -0.415 61.736 62.100 0.085 0.000 1.002 179 T CB 1.966 70.724 68.868 -0.184 0.000 1.200 179 T HN 0.585 nan 8.240 nan 0.000 0.560 180 E N 0.072 119.912 120.200 -0.600 0.000 2.150 180 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 180 E C -0.117 176.395 176.600 -0.148 0.000 0.985 180 E CA 0.750 56.744 56.400 -0.676 0.000 0.814 180 E CB 0.035 29.171 29.700 -0.940 0.000 0.752 180 E HN 0.605 nan 8.360 nan 0.000 0.466 184 W N -0.331 120.904 121.300 -0.107 0.000 2.578 184 W HA 0.822 5.482 4.660 -0.000 0.000 0.353 184 W C -1.124 175.417 176.519 0.037 0.000 1.088 184 W CA -1.409 55.946 57.345 0.017 0.000 1.235 184 W CB 0.893 30.426 29.460 0.121 0.000 1.362 184 W HN 0.445 nan 8.180 nan 0.000 0.592 185 I N 2.250 123.150 120.570 0.549 0.000 2.533 185 I HA 0.176 4.346 4.170 -0.000 0.000 0.290 185 I C -0.956 175.379 176.117 0.363 0.000 1.056 185 I CA -1.200 60.313 61.300 0.355 0.000 1.057 185 I CB 1.726 39.776 38.000 0.084 0.000 1.240 185 I HN 0.312 nan 8.210 nan 0.000 0.423 186 Y N 5.244 125.596 120.300 0.086 0.000 2.346 186 Y HA 0.221 4.771 4.550 -0.000 0.000 0.330 186 Y C 0.345 176.017 175.900 -0.380 0.000 1.178 186 Y CA 0.078 58.003 58.100 -0.291 0.000 1.331 186 Y CB 0.390 38.718 38.460 -0.221 0.000 1.253 186 Y HN 0.458 nan 8.280 nan 0.000 0.529 187 H N 4.244 123.045 119.070 -0.448 0.000 2.587 187 H HA 0.329 4.885 4.556 -0.000 0.000 0.245 187 H C 0.588 175.628 175.328 -0.481 0.000 1.238 187 H CA 0.350 56.210 56.048 -0.314 0.000 0.963 187 H CB 0.064 29.794 29.762 -0.053 0.000 1.904 187 H HN 0.934 nan 8.280 nan 0.000 0.584 188 G N 1.701 109.829 108.800 -1.121 0.000 2.781 188 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.683 188 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.683 188 G C -0.523 173.819 174.900 -0.930 0.000 1.390 188 G CA -0.527 43.956 45.100 -1.028 0.000 0.850 188 G HN 0.471 nan 8.290 nan 0.000 0.557 189 N N 0.520 118.804 118.700 -0.694 0.000 2.446 189 N HA 0.375 5.115 4.740 -0.000 0.000 0.265 189 N C -0.900 174.300 175.510 -0.516 0.000 0.975 189 N CA -0.580 52.259 53.050 -0.351 0.000 0.928 189 N CB 0.599 39.040 38.487 -0.076 0.000 1.160 189 N HN 0.593 nan 8.380 nan 0.000 0.495 190 H N 2.071 121.132 119.070 -0.015 0.000 2.685 190 H HA 0.100 4.656 4.556 -0.000 0.000 0.307 190 H C -0.820 174.511 175.328 0.005 0.000 1.017 190 H CA -0.571 55.473 56.048 -0.007 0.000 1.237 190 H CB 0.932 30.686 29.762 -0.013 0.000 1.409 190 H HN 0.657 nan 8.280 nan 0.000 0.488 191 D N 2.732 123.183 120.400 0.086 0.000 2.520 191 D HA -0.060 4.580 4.640 -0.000 0.000 0.243 191 D C 1.138 177.471 176.300 0.056 0.000 1.160 191 D CA -0.012 54.022 54.000 0.055 0.000 0.877 191 D CB 1.074 41.902 40.800 0.047 0.000 1.150 191 D HN 0.190 nan 8.370 nan 0.000 0.494 192 V N 4.392 124.320 119.914 0.023 0.000 2.490 192 V HA -0.143 3.977 4.120 -0.000 0.000 0.250 192 V C 2.339 178.408 176.094 -0.042 0.000 1.061 192 V CA 2.039 64.335 62.300 -0.007 0.000 1.064 192 V CB -0.961 30.836 31.823 -0.042 0.000 0.670 192 V HN 0.824 nan 8.190 nan 0.000 0.461 193 G N 0.272 109.046 108.800 -0.044 0.000 2.587 193 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 193 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 193 G C 1.383 176.288 174.900 0.009 0.000 1.240 193 G CA 1.090 46.155 45.100 -0.059 0.000 0.794 193 G HN 0.569 nan 8.290 nan 0.000 0.580 194 E N -0.085 120.177 120.200 0.103 0.000 2.160 194 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 194 E C 2.372 179.062 176.600 0.149 0.000 0.991 194 E CA 0.712 57.217 56.400 0.175 0.000 0.810 194 E CB -0.155 29.627 29.700 0.136 0.000 0.742 194 E HN 0.342 nan 8.360 nan 0.000 0.466 195 L N 0.138 121.413 121.223 0.087 0.000 2.072 195 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 195 L C 2.040 178.932 176.870 0.037 0.000 1.079 195 L CA 1.377 56.255 54.840 0.063 0.000 0.752 195 L CB -0.401 41.684 42.059 0.043 0.000 0.906 195 L HN 0.069 nan 8.230 nan 0.000 0.436 196 F N -0.844 118.984 119.950 -0.202 0.000 2.095 196 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 196 F C 1.920 177.611 175.800 -0.183 0.000 1.104 196 F CA 2.009 59.797 58.000 -0.354 0.000 1.232 196 F CB -0.498 38.060 39.000 -0.736 0.000 0.987 196 F HN 0.136 nan 8.300 nan 0.000 0.475 197 W N 0.728 122.062 121.300 0.058 0.000 2.335 197 W HA -0.209 4.451 4.660 -0.000 0.000 0.311 197 W C 2.697 179.168 176.519 -0.080 0.000 1.213 197 W CA 1.201 58.535 57.345 -0.018 0.000 1.274 197 W CB -0.538 28.962 29.460 0.066 0.000 1.148 197 W HN -0.081 nan 8.180 nan 0.000 0.498 198 K N 0.539 121.066 120.400 0.212 0.000 2.009 198 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 198 K C 1.719 178.349 176.600 0.050 0.000 1.049 198 K CA 2.131 58.484 56.287 0.111 0.000 0.929 198 K CB -0.570 31.989 32.500 0.099 0.000 0.714 198 K HN -0.013 nan 8.250 nan 0.000 0.440 199 V N 1.998 121.919 119.914 0.012 0.000 2.332 199 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 199 V C 2.504 178.575 176.094 -0.037 0.000 1.055 199 V CA 2.038 64.341 62.300 0.006 0.000 1.038 199 V CB -0.591 31.235 31.823 0.005 0.000 0.651 199 V HN 0.431 nan 8.190 nan 0.000 0.450 200 K N 0.296 120.622 120.400 -0.123 0.000 1.991 200 K HA -0.303 4.017 4.320 -0.000 0.000 0.212 200 K C 2.274 178.860 176.600 -0.024 0.000 1.049 200 K CA 2.372 58.595 56.287 -0.106 0.000 0.932 200 K CB -0.217 32.165 32.500 -0.197 0.000 0.717 200 K HN 0.583 nan 8.250 nan 0.000 0.441 201 E N 0.438 120.648 120.200 0.017 0.000 2.049 201 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 201 E C 1.823 178.424 176.600 0.002 0.000 1.007 201 E CA 2.035 58.448 56.400 0.021 0.000 0.809 201 E CB 0.060 29.782 29.700 0.036 0.000 0.749 201 E HN 0.403 nan 8.360 nan 0.000 0.450 202 E N -0.096 120.105 120.200 0.002 0.000 2.047 202 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 202 E C 2.122 178.709 176.600 -0.022 0.000 0.987 202 E CA 1.153 57.548 56.400 -0.009 0.000 0.799 202 E CB -0.050 29.649 29.700 -0.002 0.000 0.752 202 E HN 0.304 nan 8.360 nan 0.000 0.449 203 E N -0.737 119.451 120.200 -0.020 0.000 2.230 203 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 203 E C 1.051 177.615 176.600 -0.059 0.000 0.987 203 E CA 0.660 57.038 56.400 -0.037 0.000 0.841 203 E CB 0.261 29.947 29.700 -0.024 0.000 0.783 203 E HN 0.336 nan 8.360 nan 0.000 0.481 204 G N 0.863 109.629 108.800 -0.056 0.000 2.176 204 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.253 204 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.253 204 G C 0.446 175.297 174.900 -0.081 0.000 0.979 204 G CA 0.603 45.672 45.100 -0.052 0.000 0.641 204 G HN 0.487 nan 8.290 nan 0.000 0.530 205 S N -0.766 114.837 115.700 -0.161 0.000 2.652 205 S HA 0.661 5.131 4.470 -0.000 0.000 0.267 205 S C 0.639 175.107 174.600 -0.219 0.000 1.201 205 S CA 0.335 58.367 58.200 -0.279 0.000 0.996 205 S CB 0.570 63.463 63.200 -0.511 0.000 1.054 205 S HN 1.306 nan 8.310 nan 0.000 0.561 206 F N -0.504 119.394 119.950 -0.087 0.000 3.071 206 F HA -0.173 4.354 4.527 -0.000 0.000 0.295 206 F C 1.106 176.909 175.800 0.005 0.000 0.919 206 F CA 0.373 58.339 58.000 -0.057 0.000 1.050 206 F CB -2.740 36.138 39.000 -0.204 0.000 1.040 206 F HN 0.806 nan 8.300 nan 0.000 0.692 207 N N 0.719 119.488 118.700 0.115 0.000 2.120 207 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 207 N C 1.704 177.295 175.510 0.135 0.000 1.024 207 N CA 1.586 54.696 53.050 0.100 0.000 0.852 207 N CB -0.179 38.336 38.487 0.047 0.000 1.003 207 N HN 0.377 nan 8.380 nan 0.000 0.424 208 N N -0.253 118.535 118.700 0.147 0.000 2.430 208 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 208 N C -0.640 174.972 175.510 0.170 0.000 1.032 208 N CA 0.305 53.440 53.050 0.141 0.000 0.893 208 N CB 0.022 38.590 38.487 0.135 0.000 0.957 208 N HN 0.017 nan 8.380 nan 0.000 0.442 209 V N 1.056 121.112 119.914 0.236 0.000 2.732 209 V HA 0.167 4.287 4.120 -0.000 0.000 0.297 209 V C 0.341 176.591 176.094 0.260 0.000 1.060 209 V CA -0.666 61.793 62.300 0.266 0.000 1.038 209 V CB 1.336 33.384 31.823 0.375 0.000 1.003 209 V HN -0.031 nan 8.190 nan 0.000 0.481 210 I N 3.048 123.766 120.570 0.247 0.000 2.359 210 I HA 0.819 4.989 4.170 -0.000 0.000 0.294 210 I C 0.604 176.858 176.117 0.228 0.000 0.987 210 I CA 0.691 62.105 61.300 0.190 0.000 1.225 210 I CB 1.020 39.091 38.000 0.118 0.000 1.366 210 I HN 0.886 nan 8.210 nan 0.000 0.466 211 G N 0.000 108.871 108.800 0.118 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 45.051 45.100 -0.081 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925