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 3p6y_1_I DATA FIRST_RESID 34 DATA SEQUENCE ERTINLYPLT NYTFGTKEPL YEKDSSVAAR FQRMREEFDK IGMRRTVEGV DATA SEQUENCE LIVHEHRLPH VLLLQLGTTF FKLPGGELNP GEDEVEGLKR LMTEILGRQD DATA SEQUENCE GVLQDWVIDD CIGNWWRPNF EPPQYPYIPA HITKPKEHKK LFLVQLQEKA DATA SEQUENCE LFAVPKNYKL VAAPLFELYD NAPGYGPIIS SLPQLLSRFN FIYNL 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.572 176.600 -0.047 0.000 1.382 34 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 34 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 35 R N 1.412 121.887 120.500 -0.042 0.000 3.009 35 R HA 0.343 4.683 4.340 -0.001 0.000 0.278 35 R C -1.481 174.855 176.300 0.061 0.000 1.515 35 R CA -0.156 55.961 56.100 0.028 0.000 1.055 35 R CB 0.991 31.316 30.300 0.042 0.000 1.345 35 R HN 0.370 nan 8.270 nan 0.000 0.421 36 T N 5.192 119.767 114.554 0.035 0.000 2.794 36 T HA 0.436 4.785 4.350 -0.001 0.000 0.296 36 T C 0.022 174.734 174.700 0.020 0.000 0.949 36 T CA -0.052 62.051 62.100 0.006 0.000 1.101 36 T CB 0.324 69.194 68.868 0.003 0.000 0.905 36 T HN 0.274 nan 8.240 nan 0.000 0.516 37 I N 3.734 124.296 120.570 -0.014 0.000 2.509 37 I HA 0.350 4.520 4.170 -0.001 0.000 0.293 37 I C 0.180 176.332 176.117 0.059 0.000 1.020 37 I CA -0.980 60.340 61.300 0.034 0.000 1.088 37 I CB 1.846 39.862 38.000 0.027 0.000 1.267 37 I HN 0.499 nan 8.210 nan 0.000 0.430 38 N N 6.244 124.957 118.700 0.021 0.000 2.455 38 N HA 0.535 5.275 4.740 -0.001 0.000 0.280 38 N C -0.827 174.561 175.510 -0.203 0.000 1.055 38 N CA -0.294 52.682 53.050 -0.123 0.000 0.961 38 N CB 1.973 40.400 38.487 -0.100 0.000 1.121 38 N HN 0.416 nan 8.380 nan 0.000 0.476 39 L N 2.527 123.531 121.223 -0.365 0.000 2.342 39 L HA 0.539 4.879 4.340 -0.001 0.000 0.271 39 L C -1.017 175.676 176.870 -0.295 0.000 1.008 39 L CA -0.877 53.841 54.840 -0.203 0.000 0.818 39 L CB 1.203 43.192 42.059 -0.117 0.000 1.296 39 L HN 0.416 nan 8.230 nan 0.000 0.427 40 Y N 0.402 120.876 120.300 0.289 0.000 2.545 40 Y HA 0.462 5.011 4.550 -0.001 0.000 0.348 40 Y C -2.349 173.505 175.900 -0.077 0.000 1.002 40 Y CA -2.647 55.547 58.100 0.158 0.000 1.039 40 Y CB 1.472 39.986 38.460 0.090 0.000 1.271 40 Y HN 0.356 nan 8.280 nan 0.000 0.467 41 P HA -0.018 nan 4.420 nan 0.000 0.269 41 P C 0.683 177.994 177.300 0.018 0.000 1.209 41 P CA -0.149 62.775 63.100 -0.294 0.000 0.776 41 P CB 0.816 32.402 31.700 -0.190 0.000 0.876 42 L N 3.603 124.823 121.223 -0.004 0.000 2.189 42 L HA -0.182 4.157 4.340 -0.001 0.000 0.214 42 L C 1.835 178.839 176.870 0.224 0.000 1.097 42 L CA 2.551 57.497 54.840 0.178 0.000 0.764 42 L CB -1.599 40.472 42.059 0.020 0.000 0.900 42 L HN 0.451 nan 8.230 nan 0.000 0.436 43 T N -4.678 109.912 114.554 0.058 0.000 3.055 43 T HA -0.056 4.293 4.350 -0.001 0.000 0.265 43 T C 1.694 176.348 174.700 -0.076 0.000 1.111 43 T CA 0.907 63.016 62.100 0.014 0.000 1.118 43 T CB -0.579 68.275 68.868 -0.023 0.000 0.909 43 T HN 0.266 nan 8.240 nan 0.000 0.501 44 N N 0.841 119.438 118.700 -0.173 0.000 2.364 44 N HA 0.037 4.776 4.740 -0.001 0.000 0.183 44 N C -0.614 174.509 175.510 -0.646 0.000 1.022 44 N CA 0.650 53.426 53.050 -0.456 0.000 0.883 44 N CB -0.303 37.785 38.487 -0.666 0.000 0.965 44 N HN 0.594 nan 8.380 nan 0.000 0.438 45 Y N -0.535 119.639 120.300 -0.210 0.000 2.341 45 Y HA 0.396 4.945 4.550 -0.001 0.000 0.337 45 Y C 0.363 175.911 175.900 -0.587 0.000 1.014 45 Y CA -0.871 56.956 58.100 -0.454 0.000 1.111 45 Y CB 1.343 39.544 38.460 -0.430 0.000 1.194 45 Y HN -0.305 nan 8.280 nan 0.000 0.462 46 T N 4.251 118.481 114.554 -0.541 0.000 2.829 46 T HA 0.564 4.913 4.350 -0.001 0.000 0.282 46 T C -1.000 173.350 174.700 -0.583 0.000 0.990 46 T CA -0.605 61.252 62.100 -0.404 0.000 1.028 46 T CB 0.269 68.994 68.868 -0.237 0.000 0.951 46 T HN 0.255 nan 8.240 nan 0.000 0.460 47 F N 1.133 121.131 119.950 0.080 0.000 2.493 47 F HA 0.663 5.190 4.527 -0.001 0.000 0.329 47 F C 0.814 176.664 175.800 0.084 0.000 1.126 47 F CA -0.803 57.275 58.000 0.131 0.000 0.937 47 F CB 1.740 40.833 39.000 0.154 0.000 1.146 47 F HN 0.748 nan 8.300 nan 0.000 0.442 48 G N 0.437 109.378 108.800 0.234 0.000 2.938 48 G HA2 0.701 4.660 3.960 -0.001 0.000 0.258 48 G HA3 0.701 4.660 3.960 -0.001 0.000 0.258 48 G C -1.079 173.913 174.900 0.153 0.000 1.356 48 G CA -0.810 44.380 45.100 0.150 0.000 1.052 48 G HN 0.572 nan 8.290 nan 0.000 0.550 49 T N -1.799 112.819 114.554 0.106 0.000 2.876 49 T HA 0.697 5.047 4.350 -0.001 0.000 0.289 49 T C -0.441 174.306 174.700 0.077 0.000 1.014 49 T CA -0.851 61.304 62.100 0.093 0.000 0.986 49 T CB 2.123 71.035 68.868 0.072 0.000 1.021 49 T HN 0.852 nan 8.240 nan 0.000 0.458 50 K N 0.801 121.247 120.400 0.076 0.000 2.378 50 K HA 0.621 4.940 4.320 -0.001 0.000 0.244 50 K C -0.763 175.871 176.600 0.056 0.000 1.039 50 K CA -1.077 55.249 56.287 0.064 0.000 0.863 50 K CB 1.274 33.815 32.500 0.068 0.000 1.326 50 K HN 0.339 nan 8.250 nan 0.000 0.460 51 E N 1.645 121.875 120.200 0.052 0.000 2.442 51 E HA 0.100 4.450 4.350 -0.001 0.000 0.262 51 E C -2.122 174.505 176.600 0.046 0.000 1.004 51 E CA -1.483 54.947 56.400 0.050 0.000 0.928 51 E CB 0.008 29.741 29.700 0.054 0.000 0.937 51 E HN 0.413 nan 8.360 nan 0.000 0.446 52 P HA 0.002 nan 4.420 nan 0.000 0.267 52 P C -0.526 176.765 177.300 -0.016 0.000 1.201 52 P CA 0.249 63.315 63.100 -0.056 0.000 0.775 52 P CB 0.321 31.904 31.700 -0.194 0.000 0.854 53 L N 3.305 124.512 121.223 -0.027 0.000 2.401 53 L HA 0.457 4.797 4.340 -0.001 0.000 0.263 53 L C -0.534 176.359 176.870 0.039 0.000 1.004 53 L CA -1.032 53.845 54.840 0.062 0.000 0.881 53 L CB -0.744 41.371 42.059 0.093 0.000 1.219 53 L HN 0.305 nan 8.230 nan 0.000 0.441 54 Y N 0.870 121.202 120.300 0.054 0.000 2.397 54 Y HA 0.466 5.015 4.550 -0.001 0.000 0.335 54 Y C 1.367 177.282 175.900 0.025 0.000 1.213 54 Y CA 1.077 59.186 58.100 0.016 0.000 1.391 54 Y CB 0.728 39.180 38.460 -0.014 0.000 1.293 54 Y HN 0.869 nan 8.280 nan 0.000 0.557 55 E N 1.398 121.693 120.200 0.159 0.000 2.425 55 E HA 0.312 4.662 4.350 -0.001 0.000 0.258 55 E C 1.220 177.861 176.600 0.068 0.000 1.151 55 E CA 0.127 56.580 56.400 0.088 0.000 0.958 55 E CB -0.047 29.674 29.700 0.035 0.000 0.968 55 E HN 0.735 nan 8.360 nan 0.000 0.451 56 K N 0.444 120.862 120.400 0.031 0.000 2.362 56 K HA 0.087 4.406 4.320 -0.001 0.000 0.200 56 K C 0.032 176.628 176.600 -0.006 0.000 1.046 56 K CA 1.821 58.116 56.287 0.014 0.000 0.952 56 K CB -0.499 32.004 32.500 0.006 0.000 0.753 56 K HN 0.810 nan 8.250 nan 0.000 0.466 57 D N -3.540 116.848 120.400 -0.019 0.000 2.819 57 D HA 0.558 5.197 4.640 -0.001 0.000 0.232 57 D C 0.731 177.004 176.300 -0.045 0.000 1.160 57 D CA -0.024 53.953 54.000 -0.039 0.000 0.858 57 D CB 1.477 42.242 40.800 -0.058 0.000 1.610 57 D HN 0.028 nan 8.370 nan 0.000 0.481 58 S N 0.488 116.160 115.700 -0.046 0.000 2.421 58 S HA 0.196 4.665 4.470 -0.001 0.000 0.224 58 S C 0.980 175.540 174.600 -0.066 0.000 1.035 58 S CA 0.624 58.795 58.200 -0.049 0.000 0.953 58 S CB -0.208 62.963 63.200 -0.047 0.000 0.810 58 S HN 0.498 nan 8.310 nan 0.000 0.497 59 S N -0.241 115.422 115.700 -0.062 0.000 2.718 59 S HA 0.615 5.085 4.470 -0.001 0.000 0.300 59 S C 0.976 175.533 174.600 -0.072 0.000 1.117 59 S CA -0.438 57.726 58.200 -0.060 0.000 1.002 59 S CB 1.467 64.647 63.200 -0.034 0.000 1.092 59 S HN 0.021 nan 8.310 nan 0.000 0.542 60 V N 0.968 120.853 119.914 -0.048 0.000 2.379 60 V HA -0.101 4.019 4.120 -0.001 0.000 0.245 60 V C 2.776 178.921 176.094 0.086 0.000 1.044 60 V CA 2.263 64.553 62.300 -0.016 0.000 1.036 60 V CB -1.418 30.436 31.823 0.052 0.000 0.664 60 V HN 1.012 nan 8.190 nan 0.000 0.453 61 A N -0.125 122.752 122.820 0.096 0.000 1.972 61 A HA -0.068 4.252 4.320 -0.001 0.000 0.219 61 A C 2.368 179.998 177.584 0.076 0.000 1.169 61 A CA 1.868 53.979 52.037 0.124 0.000 0.635 61 A CB -0.592 18.447 19.000 0.065 0.000 0.810 61 A HN 0.556 nan 8.150 nan 0.000 0.446 62 A N 0.575 123.403 122.820 0.013 0.000 1.930 62 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 62 A C 2.210 179.770 177.584 -0.039 0.000 1.175 62 A CA 1.593 53.621 52.037 -0.015 0.000 0.627 62 A CB -0.429 18.552 19.000 -0.032 0.000 0.815 62 A HN 0.704 nan 8.150 nan 0.000 0.443 63 R N -1.989 118.449 120.500 -0.105 0.000 2.119 63 R HA 0.032 4.371 4.340 -0.001 0.000 0.222 63 R C 1.295 177.464 176.300 -0.219 0.000 1.088 63 R CA 1.449 57.427 56.100 -0.202 0.000 0.984 63 R CB -0.508 29.597 30.300 -0.324 0.000 0.884 63 R HN 0.326 nan 8.270 nan 0.000 0.447 64 F N 1.602 121.561 119.950 0.014 0.000 2.456 64 F HA 0.089 4.616 4.527 -0.001 0.000 0.298 64 F C 3.124 178.890 175.800 -0.057 0.000 1.104 64 F CA 1.387 59.406 58.000 0.031 0.000 1.435 64 F CB -0.619 38.410 39.000 0.049 0.000 1.078 64 F HN 0.289 nan 8.300 nan 0.000 0.546 65 Q N 0.714 120.564 119.800 0.083 0.000 2.049 65 Q HA -0.135 4.205 4.340 -0.001 0.000 0.198 65 Q C 2.296 178.275 176.000 -0.036 0.000 0.971 65 Q CA 1.626 57.421 55.803 -0.013 0.000 0.833 65 Q CB -1.056 27.679 28.738 -0.005 0.000 0.896 65 Q HN 0.424 nan 8.270 nan 0.000 0.434 66 R N -0.887 119.606 120.500 -0.011 0.000 2.120 66 R HA 0.019 4.358 4.340 -0.001 0.000 0.234 66 R C 2.387 178.709 176.300 0.036 0.000 1.123 66 R CA 1.506 57.607 56.100 0.001 0.000 0.975 66 R CB -0.254 30.043 30.300 -0.005 0.000 0.866 66 R HN 0.614 nan 8.270 nan 0.000 0.446 67 M N -0.265 119.374 119.600 0.064 0.000 2.175 67 M HA -0.161 4.319 4.480 -0.001 0.000 0.264 67 M C 2.264 178.660 176.300 0.160 0.000 1.063 67 M CA 1.519 56.937 55.300 0.197 0.000 1.119 67 M CB 0.006 32.816 32.600 0.350 0.000 1.377 67 M HN 0.047 nan 8.290 nan 0.000 0.415 68 R N 0.254 120.592 120.500 -0.270 0.000 2.075 68 R HA -0.145 4.194 4.340 -0.001 0.000 0.232 68 R C 2.239 178.467 176.300 -0.120 0.000 1.126 68 R CA 2.074 57.774 56.100 -0.668 0.000 0.963 68 R CB -0.301 29.544 30.300 -0.759 0.000 0.858 68 R HN 0.532 nan 8.270 nan 0.000 0.435 69 E N 0.752 120.927 120.200 -0.041 0.000 2.072 69 E HA -0.156 4.193 4.350 -0.001 0.000 0.190 69 E C 1.713 178.361 176.600 0.080 0.000 0.982 69 E CA 1.290 57.702 56.400 0.020 0.000 0.803 69 E CB -0.450 29.252 29.700 0.003 0.000 0.755 69 E HN 0.597 nan 8.360 nan 0.000 0.453 70 E N -1.180 119.088 120.200 0.113 0.000 2.106 70 E HA -0.046 4.303 4.350 -0.001 0.000 0.192 70 E C 1.896 178.613 176.600 0.195 0.000 0.984 70 E CA 0.982 57.463 56.400 0.135 0.000 0.806 70 E CB -0.215 29.567 29.700 0.136 0.000 0.750 70 E HN 0.582 nan 8.360 nan 0.000 0.458 71 F N 2.154 122.198 119.950 0.157 0.000 2.186 71 F HA -0.169 4.358 4.527 -0.001 0.000 0.299 71 F C 1.585 177.476 175.800 0.152 0.000 1.090 71 F CA 1.352 59.477 58.000 0.208 0.000 1.307 71 F CB 0.111 39.359 39.000 0.413 0.000 1.019 71 F HN -0.110 nan 8.300 nan 0.000 0.489 72 D N 0.082 120.555 120.400 0.120 0.000 2.269 72 D HA -0.096 4.544 4.640 -0.001 0.000 0.208 72 D C 2.014 178.280 176.300 -0.056 0.000 0.963 72 D CA 1.016 55.019 54.000 0.003 0.000 0.864 72 D CB -0.071 40.781 40.800 0.086 0.000 0.936 72 D HN 0.398 nan 8.370 nan 0.000 0.505 73 K N -0.409 119.975 120.400 -0.027 0.000 2.190 73 K HA 0.210 4.529 4.320 -0.001 0.000 0.202 73 K C 1.917 178.490 176.600 -0.044 0.000 1.045 73 K CA 0.385 56.657 56.287 -0.024 0.000 0.976 73 K CB 0.658 33.161 32.500 0.006 0.000 0.849 73 K HN 0.070 nan 8.250 nan 0.000 0.468 74 I N -0.288 120.260 120.570 -0.038 0.000 3.790 74 I HA 0.137 4.307 4.170 -0.001 0.000 0.305 74 I C 0.983 177.059 176.117 -0.067 0.000 1.253 74 I CA 0.222 61.507 61.300 -0.025 0.000 1.355 74 I CB 0.745 38.760 38.000 0.024 0.000 1.137 74 I HN 0.303 nan 8.210 nan 0.000 0.435 75 G N 1.535 110.233 108.800 -0.170 0.000 2.451 75 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.208 75 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.208 75 G C -0.202 174.740 174.900 0.069 0.000 1.248 75 G CA -0.305 44.616 45.100 -0.298 0.000 0.989 75 G HN 0.114 nan 8.290 nan 0.000 0.559 76 M N 1.208 120.949 119.600 0.234 0.000 2.251 76 M HA 0.294 4.774 4.480 -0.001 0.000 0.343 76 M C 0.951 177.422 176.300 0.285 0.000 1.245 76 M CA 0.067 55.610 55.300 0.404 0.000 1.061 76 M CB 0.294 33.087 32.600 0.323 0.000 1.723 76 M HN 0.667 nan 8.290 nan 0.000 0.449 77 R N 4.756 125.425 120.500 0.282 0.000 2.441 77 R HA 0.326 4.665 4.340 -0.001 0.000 0.284 77 R C -1.037 175.359 176.300 0.160 0.000 1.070 77 R CA -0.271 55.945 56.100 0.194 0.000 1.047 77 R CB 0.742 31.147 30.300 0.175 0.000 1.016 77 R HN 0.755 nan 8.270 nan 0.000 0.477 78 R N 2.598 123.165 120.500 0.111 0.000 2.360 78 R HA 0.284 4.623 4.340 -0.001 0.000 0.318 78 R C -0.961 175.342 176.300 0.005 0.000 0.950 78 R CA -0.578 55.562 56.100 0.066 0.000 0.837 78 R CB 2.273 32.626 30.300 0.088 0.000 1.165 78 R HN 0.574 nan 8.270 nan 0.000 0.458 79 T N 2.307 116.826 114.554 -0.059 0.000 2.856 79 T HA 0.470 4.819 4.350 -0.001 0.000 0.283 79 T C -0.265 174.378 174.700 -0.095 0.000 1.008 79 T CA -0.733 61.327 62.100 -0.066 0.000 0.997 79 T CB 1.820 70.651 68.868 -0.062 0.000 0.992 79 T HN 0.384 nan 8.240 nan 0.000 0.454 80 V N 0.251 120.134 119.914 -0.051 0.000 2.735 80 V HA 0.899 5.018 4.120 -0.001 0.000 0.310 80 V C -0.854 175.225 176.094 -0.025 0.000 1.061 80 V CA -0.974 61.326 62.300 -0.000 0.000 0.913 80 V CB 1.960 33.823 31.823 0.067 0.000 1.005 80 V HN 0.796 nan 8.190 nan 0.000 0.428 81 E N 1.388 121.591 120.200 0.005 0.000 2.340 81 E HA 0.774 5.124 4.350 -0.001 0.000 0.273 81 E C -0.288 176.310 176.600 -0.003 0.000 0.891 81 E CA -0.218 56.155 56.400 -0.046 0.000 0.757 81 E CB 2.353 32.004 29.700 -0.082 0.000 1.231 81 E HN 1.251 nan 8.360 nan 0.000 0.439 82 G N 0.713 109.466 108.800 -0.078 0.000 2.470 82 G HA2 0.502 4.462 3.960 -0.001 0.000 0.320 82 G HA3 0.502 4.462 3.960 -0.001 0.000 0.320 82 G C -1.087 173.759 174.900 -0.091 0.000 1.245 82 G CA -0.484 44.574 45.100 -0.070 0.000 0.935 82 G HN 0.343 nan 8.290 nan 0.000 0.476 83 V N 3.281 123.168 119.914 -0.046 0.000 2.348 83 V HA 0.300 4.420 4.120 -0.001 0.000 0.270 83 V C -0.446 175.612 176.094 -0.060 0.000 1.037 83 V CA -0.553 61.711 62.300 -0.060 0.000 0.872 83 V CB 0.936 32.740 31.823 -0.032 0.000 1.002 83 V HN 0.506 nan 8.190 nan 0.000 0.464 84 L N 7.223 128.394 121.223 -0.087 0.000 2.276 84 L HA 0.553 4.893 4.340 -0.001 0.000 0.286 84 L C -0.195 176.624 176.870 -0.084 0.000 1.024 84 L CA 0.262 55.059 54.840 -0.072 0.000 0.826 84 L CB 1.144 43.140 42.059 -0.104 0.000 1.211 84 L HN 0.455 nan 8.230 nan 0.000 0.422 85 I N 4.301 124.826 120.570 -0.074 0.000 2.377 85 I HA 0.600 4.769 4.170 -0.001 0.000 0.293 85 I C 0.208 176.281 176.117 -0.074 0.000 0.987 85 I CA -0.862 60.372 61.300 -0.110 0.000 1.185 85 I CB 1.629 39.503 38.000 -0.210 0.000 1.341 85 I HN 0.379 nan 8.210 nan 0.000 0.455 86 V N 2.261 122.150 119.914 -0.041 0.000 3.229 86 V HA 0.710 4.830 4.120 -0.001 0.000 0.310 86 V C -0.939 175.211 176.094 0.093 0.000 1.206 86 V CA -0.627 61.690 62.300 0.028 0.000 1.051 86 V CB 1.810 33.641 31.823 0.014 0.000 1.183 86 V HN 0.916 nan 8.190 nan 0.000 0.466 87 H N -1.312 117.799 119.070 0.068 0.000 2.717 87 H HA 0.879 5.434 4.556 -0.001 0.000 0.366 87 H C -1.006 174.324 175.328 0.003 0.000 1.132 87 H CA -0.508 55.619 56.048 0.132 0.000 1.180 87 H CB 2.021 31.950 29.762 0.278 0.000 1.678 87 H HN 0.956 nan 8.280 nan 0.000 0.537 88 E N 1.825 122.055 120.200 0.051 0.000 2.321 88 E HA 0.212 4.562 4.350 -0.001 0.000 0.278 88 E C -0.753 175.904 176.600 0.095 0.000 0.902 88 E CA -0.922 55.372 56.400 -0.176 0.000 0.758 88 E CB 0.743 30.109 29.700 -0.558 0.000 1.213 88 E HN 0.903 nan 8.360 nan 0.000 0.426 89 H N 3.375 122.547 119.070 0.171 0.000 2.741 89 H HA -0.178 4.378 4.556 -0.001 0.000 0.305 89 H C -0.223 175.157 175.328 0.087 0.000 1.169 89 H CA 1.160 57.287 56.048 0.132 0.000 1.144 89 H CB -1.216 28.629 29.762 0.138 0.000 1.397 89 H HN 0.779 nan 8.280 nan 0.000 0.409 90 R N -2.272 118.302 120.500 0.124 0.000 3.525 90 R HA -0.191 4.149 4.340 -0.001 0.000 0.276 90 R C -0.524 175.650 176.300 -0.210 0.000 1.116 90 R CA 0.960 56.924 56.100 -0.227 0.000 0.745 90 R CB -1.168 28.949 30.300 -0.304 0.000 1.185 90 R HN 0.253 nan 8.270 nan 0.000 0.454 91 L N -0.538 120.782 121.223 0.162 0.000 2.455 91 L HA 0.532 4.871 4.340 -0.001 0.000 0.264 91 L C -2.546 174.547 176.870 0.372 0.000 0.968 91 L CA -2.001 52.986 54.840 0.245 0.000 0.827 91 L CB 2.127 44.323 42.059 0.228 0.000 1.317 91 L HN -0.258 nan 8.230 nan 0.000 0.407 92 P HA 0.239 nan 4.420 nan 0.000 0.267 92 P C -1.540 175.758 177.300 -0.003 0.000 1.205 92 P CA 0.180 63.306 63.100 0.043 0.000 0.765 92 P CB 0.315 31.872 31.700 -0.238 0.000 0.828 93 H N 0.478 119.498 119.070 -0.084 0.000 2.469 93 H HA 0.416 4.971 4.556 -0.001 0.000 0.342 93 H C -0.309 174.929 175.328 -0.150 0.000 1.115 93 H CA -0.749 55.228 56.048 -0.119 0.000 1.204 93 H CB 0.963 30.674 29.762 -0.085 0.000 1.492 93 H HN 0.044 nan 8.280 nan 0.000 0.499 94 V N 4.550 124.403 119.914 -0.102 0.000 2.509 94 V HA 0.150 4.270 4.120 -0.001 0.000 0.284 94 V C 0.221 176.240 176.094 -0.124 0.000 1.047 94 V CA -0.752 61.471 62.300 -0.129 0.000 0.952 94 V CB 1.137 32.855 31.823 -0.175 0.000 0.988 94 V HN 0.573 nan 8.190 nan 0.000 0.469 95 L N 6.390 127.543 121.223 -0.116 0.000 2.283 95 L HA 0.443 4.783 4.340 -0.001 0.000 0.287 95 L C -0.443 176.350 176.870 -0.129 0.000 1.073 95 L CA 0.101 54.867 54.840 -0.123 0.000 0.822 95 L CB 0.260 42.243 42.059 -0.127 0.000 1.186 95 L HN 0.431 nan 8.230 nan 0.000 0.436 96 L N 4.542 125.705 121.223 -0.101 0.000 2.333 96 L HA 0.596 4.935 4.340 -0.001 0.000 0.269 96 L C -0.481 176.409 176.870 0.033 0.000 1.010 96 L CA -0.732 54.085 54.840 -0.039 0.000 0.818 96 L CB 2.229 44.278 42.059 -0.016 0.000 1.306 96 L HN 0.434 nan 8.230 nan 0.000 0.430 97 L N 2.017 123.274 121.223 0.057 0.000 2.307 97 L HA 0.483 4.823 4.340 -0.001 0.000 0.284 97 L C -0.291 176.690 176.870 0.185 0.000 1.023 97 L CA -0.219 54.680 54.840 0.098 0.000 0.810 97 L CB 1.676 43.730 42.059 -0.009 0.000 1.231 97 L HN 0.592 nan 8.230 nan 0.000 0.423 98 Q N 2.966 122.848 119.800 0.138 0.000 2.274 98 Q HA 0.628 4.968 4.340 -0.001 0.000 0.260 98 Q C -1.702 174.261 176.000 -0.062 0.000 0.974 98 Q CA -0.882 54.868 55.803 -0.088 0.000 0.876 98 Q CB 1.895 30.515 28.738 -0.197 0.000 1.297 98 Q HN 0.466 nan 8.270 nan 0.000 0.446 99 L N 3.688 124.834 121.223 -0.127 0.000 2.342 99 L HA 0.595 4.934 4.340 -0.001 0.000 0.276 99 L C 0.598 177.375 176.870 -0.156 0.000 0.997 99 L CA 0.269 55.010 54.840 -0.165 0.000 0.838 99 L CB 1.401 43.357 42.059 -0.173 0.000 1.224 99 L HN 0.969 nan 8.230 nan 0.000 0.416 100 G N 2.577 111.286 108.800 -0.152 0.000 2.588 100 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.273 100 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.273 100 G C 0.629 175.451 174.900 -0.129 0.000 1.211 100 G CA 0.396 45.422 45.100 -0.124 0.000 0.958 100 G HN 0.456 nan 8.290 nan 0.000 0.543 101 T N 0.062 114.539 114.554 -0.128 0.000 3.026 101 T HA 0.292 4.642 4.350 -0.001 0.000 0.245 101 T C 2.165 176.756 174.700 -0.181 0.000 1.004 101 T CA 2.365 64.395 62.100 -0.117 0.000 1.069 101 T CB 0.139 68.967 68.868 -0.067 0.000 1.005 101 T HN 1.343 nan 8.240 nan 0.000 0.472 102 T N -1.052 113.386 114.554 -0.193 0.000 2.975 102 T HA 0.398 4.748 4.350 -0.001 0.000 0.261 102 T C -0.045 174.505 174.700 -0.249 0.000 0.984 102 T CA -0.402 61.594 62.100 -0.175 0.000 0.911 102 T CB -0.148 68.689 68.868 -0.052 0.000 1.127 102 T HN 0.144 nan 8.240 nan 0.000 0.514 103 F N 2.130 121.798 119.950 -0.470 0.000 2.408 103 F HA 0.675 5.202 4.527 -0.001 0.000 0.344 103 F C -1.413 174.046 175.800 -0.567 0.000 1.112 103 F CA -2.192 55.585 58.000 -0.371 0.000 1.096 103 F CB 0.793 39.669 39.000 -0.207 0.000 1.129 103 F HN -0.020 nan 8.300 nan 0.000 0.486 104 F N 4.862 124.382 119.950 -0.718 0.000 2.540 104 F HA 0.538 5.064 4.527 -0.001 0.000 0.317 104 F C -0.544 174.880 175.800 -0.626 0.000 1.104 104 F CA -0.847 56.889 58.000 -0.440 0.000 0.913 104 F CB 2.060 40.971 39.000 -0.148 0.000 1.170 104 F HN 0.403 nan 8.300 nan 0.000 0.450 105 K N 2.052 122.383 120.400 -0.115 0.000 2.509 105 K HA 0.797 5.116 4.320 -0.001 0.000 0.266 105 K C -1.954 174.602 176.600 -0.074 0.000 0.987 105 K CA -0.941 55.275 56.287 -0.118 0.000 0.868 105 K CB 2.152 34.636 32.500 -0.026 0.000 1.421 105 K HN 0.601 nan 8.250 nan 0.000 0.444 106 L N 1.759 122.917 121.223 -0.109 0.000 2.379 106 L HA 0.454 4.794 4.340 -0.001 0.000 0.269 106 L C -2.034 174.744 176.870 -0.153 0.000 1.084 106 L CA -2.209 52.553 54.840 -0.131 0.000 0.802 106 L CB 1.132 43.110 42.059 -0.134 0.000 1.175 106 L HN 0.613 nan 8.230 nan 0.000 0.448 107 P HA 0.239 nan 4.420 nan 0.000 0.267 107 P C -0.232 176.939 177.300 -0.214 0.000 1.205 107 P CA 0.240 63.194 63.100 -0.243 0.000 0.765 107 P CB 1.116 32.630 31.700 -0.311 0.000 0.828 108 G N 0.844 109.528 108.800 -0.192 0.000 2.360 108 G HA2 0.570 4.529 3.960 -0.001 0.000 0.276 108 G HA3 0.570 4.529 3.960 -0.001 0.000 0.276 108 G C -0.796 174.036 174.900 -0.113 0.000 1.256 108 G CA 0.229 45.238 45.100 -0.151 0.000 0.890 108 G HN 0.797 nan 8.290 nan 0.000 0.486 109 G N -1.224 107.526 108.800 -0.082 0.000 2.356 109 G HA2 0.576 4.535 3.960 -0.001 0.000 0.288 109 G HA3 0.576 4.535 3.960 -0.001 0.000 0.288 109 G C -1.196 173.679 174.900 -0.041 0.000 1.302 109 G CA 0.187 45.254 45.100 -0.055 0.000 0.887 109 G HN 1.304 nan 8.290 nan 0.000 0.521 110 E N -0.040 120.147 120.200 -0.022 0.000 2.283 110 E HA 0.617 4.967 4.350 -0.001 0.000 0.278 110 E C -0.124 176.474 176.600 -0.004 0.000 1.027 110 E CA -0.786 55.610 56.400 -0.006 0.000 0.843 110 E CB 1.815 31.523 29.700 0.013 0.000 1.062 110 E HN 0.455 nan 8.360 nan 0.000 0.401 111 L N 2.844 124.069 121.223 0.003 0.000 2.397 111 L HA 0.159 4.499 4.340 -0.001 0.000 0.271 111 L C 0.248 177.130 176.870 0.019 0.000 1.148 111 L CA -0.326 54.518 54.840 0.007 0.000 0.825 111 L CB 0.279 42.347 42.059 0.015 0.000 1.117 111 L HN 0.588 nan 8.230 nan 0.000 0.456 112 N N 2.898 121.607 118.700 0.014 0.000 2.513 112 N HA 0.155 4.895 4.740 -0.001 0.000 0.268 112 N C -2.453 173.073 175.510 0.027 0.000 1.180 112 N CA -1.153 51.909 53.050 0.020 0.000 0.948 112 N CB 0.360 38.855 38.487 0.014 0.000 1.083 112 N HN 0.365 nan 8.380 nan 0.000 0.455 113 P HA -0.001 nan 4.420 nan 0.000 0.256 113 P C 0.713 178.031 177.300 0.030 0.000 1.173 113 P CA 0.921 64.041 63.100 0.035 0.000 0.768 113 P CB 0.253 31.972 31.700 0.031 0.000 0.758 114 G N 2.023 110.844 108.800 0.035 0.000 2.176 114 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.232 114 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.232 114 G C 0.129 175.046 174.900 0.028 0.000 0.986 114 G CA -0.308 44.811 45.100 0.031 0.000 0.643 114 G HN 0.580 nan 8.290 nan 0.000 0.522 115 E N 0.935 121.151 120.200 0.027 0.000 2.313 115 E HA 0.412 4.762 4.350 -0.001 0.000 0.276 115 E C -0.031 176.581 176.600 0.021 0.000 1.031 115 E CA -0.511 55.900 56.400 0.018 0.000 0.857 115 E CB 0.451 30.157 29.700 0.010 0.000 1.040 115 E HN 0.217 nan 8.360 nan 0.000 0.408 116 D N 3.382 123.790 120.400 0.012 0.000 2.458 116 D HA -0.062 4.578 4.640 -0.001 0.000 0.243 116 D C 0.609 176.905 176.300 -0.007 0.000 1.146 116 D CA 0.532 54.539 54.000 0.011 0.000 0.877 116 D CB 0.878 41.679 40.800 0.001 0.000 1.176 116 D HN 0.463 nan 8.370 nan 0.000 0.461 117 E N 1.913 122.123 120.200 0.016 0.000 2.049 117 E HA -0.208 4.141 4.350 -0.001 0.000 0.198 117 E C 1.944 178.460 176.600 -0.139 0.000 1.007 117 E CA 1.414 57.822 56.400 0.012 0.000 0.809 117 E CB -0.024 29.764 29.700 0.147 0.000 0.749 117 E HN 0.385 nan 8.360 nan 0.000 0.450 118 V N 0.935 120.715 119.914 -0.223 0.000 2.323 118 V HA -0.199 3.921 4.120 -0.001 0.000 0.244 118 V C 2.225 178.180 176.094 -0.231 0.000 1.041 118 V CA 1.878 63.939 62.300 -0.398 0.000 1.025 118 V CB -0.396 31.227 31.823 -0.334 0.000 0.656 118 V HN 0.145 nan 8.190 nan 0.000 0.451 119 E N 0.733 120.858 120.200 -0.124 0.000 2.204 119 E HA -0.083 4.267 4.350 -0.001 0.000 0.194 119 E C 2.162 178.720 176.600 -0.071 0.000 0.989 119 E CA 1.192 57.549 56.400 -0.073 0.000 0.824 119 E CB -0.544 29.134 29.700 -0.036 0.000 0.756 119 E HN 0.524 nan 8.360 nan 0.000 0.477 120 G N 0.215 108.967 108.800 -0.079 0.000 2.403 120 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.216 120 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.216 120 G C 1.464 176.299 174.900 -0.107 0.000 1.154 120 G CA 0.620 45.679 45.100 -0.069 0.000 0.784 120 G HN 0.316 nan 8.290 nan 0.000 0.538 121 L N 0.803 121.933 121.223 -0.156 0.000 2.012 121 L HA 0.002 4.341 4.340 -0.001 0.000 0.210 121 L C 2.696 179.409 176.870 -0.262 0.000 1.073 121 L CA 1.951 56.666 54.840 -0.208 0.000 0.748 121 L CB -0.413 41.484 42.059 -0.271 0.000 0.891 121 L HN 0.083 nan 8.230 nan 0.000 0.431 122 K N -0.801 119.469 120.400 -0.216 0.000 2.103 122 K HA -0.248 4.071 4.320 -0.001 0.000 0.207 122 K C 2.304 178.828 176.600 -0.127 0.000 1.048 122 K CA 1.723 57.904 56.287 -0.178 0.000 0.930 122 K CB -0.274 32.227 32.500 0.001 0.000 0.716 122 K HN 0.368 nan 8.250 nan 0.000 0.444 123 R N 1.250 121.701 120.500 -0.081 0.000 2.073 123 R HA -0.114 4.225 4.340 -0.001 0.000 0.234 123 R C 2.295 178.543 176.300 -0.086 0.000 1.134 123 R CA 1.183 57.256 56.100 -0.045 0.000 0.952 123 R CB -0.263 30.018 30.300 -0.031 0.000 0.850 123 R HN 0.107 nan 8.270 nan 0.000 0.433 124 L N 0.327 121.466 121.223 -0.139 0.000 2.083 124 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 124 L C 2.688 179.408 176.870 -0.250 0.000 1.083 124 L CA 0.879 55.622 54.840 -0.162 0.000 0.752 124 L CB -0.314 41.651 42.059 -0.157 0.000 0.899 124 L HN 0.273 nan 8.230 nan 0.000 0.433 125 M N -0.573 118.772 119.600 -0.425 0.000 2.067 125 M HA -0.171 4.309 4.480 -0.001 0.000 0.260 125 M C 2.410 178.512 176.300 -0.330 0.000 1.069 125 M CA 2.072 56.934 55.300 -0.731 0.000 1.117 125 M CB -1.473 30.100 32.600 -1.711 0.000 1.334 125 M HN 0.243 nan 8.290 nan 0.000 0.407 126 T N -0.454 114.075 114.554 -0.041 0.000 2.881 126 T HA -0.151 4.199 4.350 -0.001 0.000 0.270 126 T C 1.779 176.543 174.700 0.107 0.000 1.068 126 T CA 1.276 63.531 62.100 0.259 0.000 1.131 126 T CB -0.184 68.853 68.868 0.283 0.000 0.871 126 T HN 0.452 nan 8.240 nan 0.000 0.479 127 E N 0.143 120.347 120.200 0.006 0.000 2.072 127 E HA -0.083 4.267 4.350 -0.001 0.000 0.190 127 E C 1.819 178.401 176.600 -0.030 0.000 0.982 127 E CA 0.767 57.162 56.400 -0.008 0.000 0.803 127 E CB 0.100 29.780 29.700 -0.035 0.000 0.755 127 E HN 0.342 nan 8.360 nan 0.000 0.453 128 I N 0.040 120.556 120.570 -0.090 0.000 2.556 128 I HA -0.092 4.078 4.170 -0.001 0.000 0.251 128 I C 2.071 178.138 176.117 -0.082 0.000 1.105 128 I CA 0.941 62.154 61.300 -0.145 0.000 1.436 128 I CB -0.530 37.315 38.000 -0.257 0.000 1.139 128 I HN 0.167 nan 8.210 nan 0.000 0.438 129 L N 0.119 121.327 121.223 -0.026 0.000 2.731 129 L HA 0.313 4.653 4.340 -0.001 0.000 0.240 129 L C 1.160 178.227 176.870 0.328 0.000 1.120 129 L CA -0.247 54.651 54.840 0.097 0.000 0.913 129 L CB 0.114 42.141 42.059 -0.052 0.000 1.213 129 L HN 0.128 nan 8.230 nan 0.000 0.515 130 G N 1.910 110.901 108.800 0.319 0.000 2.353 130 G HA2 0.098 4.057 3.960 -0.001 0.000 0.239 130 G HA3 0.098 4.057 3.960 -0.001 0.000 0.239 130 G C 0.277 175.306 174.900 0.215 0.000 1.295 130 G CA -0.302 44.998 45.100 0.333 0.000 0.884 130 G HN 0.316 nan 8.290 nan 0.000 0.537 131 R N 2.245 122.846 120.500 0.168 0.000 2.539 131 R HA 0.193 4.532 4.340 -0.001 0.000 0.275 131 R C -0.047 176.289 176.300 0.059 0.000 1.077 131 R CA -0.559 55.596 56.100 0.092 0.000 1.097 131 R CB 0.932 31.241 30.300 0.016 0.000 1.018 131 R HN 0.413 nan 8.270 nan 0.000 0.483 132 Q N 1.124 120.952 119.800 0.046 0.000 2.320 132 Q HA -0.041 4.299 4.340 -0.001 0.000 0.201 132 Q C 0.182 176.189 176.000 0.012 0.000 0.910 132 Q CA 0.441 56.263 55.803 0.033 0.000 0.946 132 Q CB 0.210 28.970 28.738 0.036 0.000 1.062 132 Q HN 0.730 nan 8.270 nan 0.000 0.503 133 D N 0.315 120.713 120.400 -0.003 0.000 2.263 133 D HA -0.079 4.561 4.640 -0.001 0.000 0.208 133 D C 1.354 177.640 176.300 -0.023 0.000 0.971 133 D CA 1.532 55.519 54.000 -0.022 0.000 0.867 133 D CB 0.129 40.901 40.800 -0.047 0.000 0.929 133 D HN 0.464 nan 8.370 nan 0.000 0.492 134 G N -0.921 107.869 108.800 -0.016 0.000 2.299 134 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.237 134 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.237 134 G C 0.433 175.315 174.900 -0.029 0.000 1.027 134 G CA 0.297 45.388 45.100 -0.016 0.000 0.619 134 G HN 0.311 nan 8.290 nan 0.000 0.513 135 V N 2.130 122.017 119.914 -0.045 0.000 2.655 135 V HA 0.517 4.636 4.120 -0.001 0.000 0.300 135 V C 1.613 177.665 176.094 -0.070 0.000 1.044 135 V CA 0.434 62.697 62.300 -0.062 0.000 1.095 135 V CB 0.784 32.557 31.823 -0.083 0.000 0.952 135 V HN 1.308 nan 8.190 nan 0.000 0.485 136 L N 5.170 126.351 121.223 -0.070 0.000 2.477 136 L HA 0.430 4.770 4.340 -0.001 0.000 0.272 136 L C 0.316 177.113 176.870 -0.122 0.000 1.157 136 L CA 0.124 54.920 54.840 -0.074 0.000 0.889 136 L CB -0.454 41.571 42.059 -0.057 0.000 1.158 136 L HN 0.943 nan 8.230 nan 0.000 0.473 137 Q N 2.421 122.127 119.800 -0.155 0.000 2.413 137 Q HA 0.513 4.853 4.340 -0.001 0.000 0.258 137 Q C -0.030 175.760 176.000 -0.350 0.000 1.037 137 Q CA 0.245 55.873 55.803 -0.293 0.000 0.764 137 Q CB 0.881 29.394 28.738 -0.376 0.000 1.217 137 Q HN 0.945 nan 8.270 nan 0.000 0.490 138 D N 3.691 123.933 120.400 -0.264 0.000 2.316 138 D HA 0.193 4.832 4.640 -0.001 0.000 0.245 138 D C -1.057 175.135 176.300 -0.180 0.000 1.171 138 D CA -0.412 53.494 54.000 -0.156 0.000 0.856 138 D CB 0.378 41.139 40.800 -0.066 0.000 1.090 138 D HN 0.486 nan 8.370 nan 0.000 0.476 139 W N 1.334 122.642 121.300 0.013 0.000 2.238 139 W HA 0.425 5.085 4.660 -0.001 0.000 0.321 139 W C 0.032 176.549 176.519 -0.003 0.000 1.293 139 W CA -0.783 56.569 57.345 0.011 0.000 1.204 139 W CB 1.389 30.843 29.460 -0.010 0.000 1.167 139 W HN 0.327 nan 8.180 nan 0.000 0.553 140 V N 5.346 125.407 119.914 0.245 0.000 2.257 140 V HA 0.398 4.517 4.120 -0.001 0.000 0.269 140 V C 0.555 176.724 176.094 0.124 0.000 1.040 140 V CA -0.778 61.607 62.300 0.142 0.000 0.813 140 V CB -0.488 31.398 31.823 0.105 0.000 1.065 140 V HN 0.442 nan 8.190 nan 0.000 0.457 141 I N 1.873 122.483 120.570 0.067 0.000 2.321 141 I HA 0.656 4.825 4.170 -0.001 0.000 0.291 141 I C 0.537 176.666 176.117 0.021 0.000 0.998 141 I CA -0.111 61.192 61.300 0.005 0.000 1.227 141 I CB 1.247 39.145 38.000 -0.170 0.000 1.368 141 I HN 0.671 nan 8.210 nan 0.000 0.466 142 D N 1.882 122.343 120.400 0.101 0.000 2.680 142 D HA 0.121 4.761 4.640 -0.001 0.000 0.295 142 D C -0.462 175.968 176.300 0.218 0.000 1.097 142 D CA 0.754 54.830 54.000 0.128 0.000 0.952 142 D CB 1.016 41.880 40.800 0.107 0.000 1.491 142 D HN 0.749 nan 8.370 nan 0.000 0.486 143 D N 0.565 121.124 120.400 0.264 0.000 2.308 143 D HA 0.217 4.857 4.640 -0.001 0.000 0.242 143 D C -0.475 176.007 176.300 0.304 0.000 1.059 143 D CA -0.401 53.775 54.000 0.293 0.000 0.830 143 D CB 2.314 43.319 40.800 0.342 0.000 1.161 143 D HN -0.019 nan 8.370 nan 0.000 0.494 144 C N 3.653 123.046 119.300 0.156 0.000 2.637 144 C HA 0.362 4.821 4.460 -0.001 0.000 0.418 144 C C 1.495 176.449 174.990 -0.060 0.000 1.319 144 C CA -0.288 58.587 59.018 -0.238 0.000 1.949 144 C CB -1.154 26.386 27.740 -0.333 0.000 2.639 144 C HN 0.802 nan 8.230 nan 0.000 0.594 145 I N 3.168 123.678 120.570 -0.100 0.000 4.403 145 I HA 0.524 4.694 4.170 -0.001 0.000 0.331 145 I C 0.629 176.747 176.117 0.001 0.000 1.327 145 I CA 0.231 61.555 61.300 0.040 0.000 1.175 145 I CB -0.048 38.052 38.000 0.167 0.000 1.165 145 I HN 0.751 nan 8.210 nan 0.000 0.413 146 G N 1.133 109.885 108.800 -0.080 0.000 2.579 146 G HA2 0.376 4.336 3.960 -0.001 0.000 0.292 146 G HA3 0.376 4.336 3.960 -0.001 0.000 0.292 146 G C -2.219 172.593 174.900 -0.148 0.000 1.484 146 G CA -0.589 44.474 45.100 -0.061 0.000 0.813 146 G HN 0.047 nan 8.290 nan 0.000 0.515 147 N N -0.209 118.325 118.700 -0.276 0.000 2.352 147 N HA 0.459 5.198 4.740 -0.001 0.000 0.291 147 N C -1.706 173.366 175.510 -0.729 0.000 1.040 147 N CA -0.280 52.478 53.050 -0.487 0.000 0.864 147 N CB 2.180 40.286 38.487 -0.634 0.000 1.440 147 N HN 0.496 nan 8.380 nan 0.000 0.483 148 W N 1.587 122.556 121.300 -0.552 0.000 2.600 148 W HA 0.508 5.168 4.660 -0.001 0.000 0.325 148 W C -0.431 175.886 176.519 -0.338 0.000 1.034 148 W CA -0.580 56.566 57.345 -0.332 0.000 1.226 148 W CB 1.431 30.771 29.460 -0.199 0.000 1.379 148 W HN 0.242 nan 8.180 nan 0.000 0.466 149 W N 3.393 124.809 121.300 0.193 0.000 2.632 149 W HA 0.479 5.139 4.660 -0.001 0.000 0.328 149 W C -0.127 176.446 176.519 0.090 0.000 1.044 149 W CA -1.362 56.062 57.345 0.131 0.000 1.225 149 W CB 1.947 31.435 29.460 0.048 0.000 1.396 149 W HN 0.091 nan 8.180 nan 0.000 0.499 150 R N 4.127 124.786 120.500 0.265 0.000 2.239 150 R HA 0.242 4.581 4.340 -0.001 0.000 0.332 150 R C -1.695 174.635 176.300 0.050 0.000 0.988 150 R CA -1.461 54.710 56.100 0.119 0.000 0.859 150 R CB 1.571 31.916 30.300 0.075 0.000 1.148 150 R HN 0.061 nan 8.270 nan 0.000 0.482 151 P HA -0.044 nan 4.420 nan 0.000 0.216 151 P C -0.713 176.483 177.300 -0.173 0.000 1.153 151 P CA 1.060 64.138 63.100 -0.035 0.000 0.844 151 P CB 0.356 32.081 31.700 0.043 0.000 0.787 152 N N -2.228 116.377 118.700 -0.158 0.000 2.545 152 N HA 0.361 5.100 4.740 -0.001 0.000 0.289 152 N C -0.850 174.481 175.510 -0.298 0.000 1.279 152 N CA -0.731 52.162 53.050 -0.263 0.000 0.824 152 N CB 0.464 38.892 38.487 -0.098 0.000 1.395 152 N HN -0.249 nan 8.380 nan 0.000 0.526 153 F N 0.938 120.832 119.950 -0.093 0.000 2.668 153 F HA 0.221 4.747 4.527 -0.001 0.000 0.365 153 F C 0.216 175.766 175.800 -0.416 0.000 1.165 153 F CA 0.312 58.274 58.000 -0.064 0.000 1.344 153 F CB -0.847 38.143 39.000 -0.018 0.000 1.658 153 F HN 0.253 nan 8.300 nan 0.000 0.620 154 E N -0.441 119.576 120.200 -0.306 0.000 2.429 154 E HA 0.259 4.608 4.350 -0.001 0.000 0.276 154 E C -1.866 174.599 176.600 -0.225 0.000 0.953 154 E CA -2.002 54.055 56.400 -0.572 0.000 0.787 154 E CB 1.899 31.441 29.700 -0.263 0.000 1.307 154 E HN -0.156 nan 8.360 nan 0.000 0.458 155 P HA -0.115 nan 4.420 nan 0.000 0.215 155 P C -2.118 175.191 177.300 0.016 0.000 1.163 155 P CA 1.260 64.429 63.100 0.115 0.000 0.894 155 P CB -0.983 30.756 31.700 0.066 0.000 0.791 156 P HA 0.037 nan 4.420 nan 0.000 0.262 156 P C -0.379 176.709 177.300 -0.354 0.000 1.182 156 P CA 1.039 64.011 63.100 -0.213 0.000 0.761 156 P CB 0.149 31.761 31.700 -0.146 0.000 0.795 157 Q N 1.853 121.363 119.800 -0.483 0.000 2.372 157 Q HA 0.512 4.852 4.340 -0.001 0.000 0.273 157 Q C -1.186 174.604 176.000 -0.351 0.000 1.078 157 Q CA -0.652 54.965 55.803 -0.309 0.000 0.806 157 Q CB 1.930 30.649 28.738 -0.030 0.000 1.332 157 Q HN 0.397 nan 8.270 nan 0.000 0.435 158 Y N 0.257 120.706 120.300 0.247 0.000 2.536 158 Y HA 0.353 4.903 4.550 -0.001 0.000 0.347 158 Y C -1.891 173.715 175.900 -0.490 0.000 1.000 158 Y CA -2.515 55.494 58.100 -0.152 0.000 1.051 158 Y CB 1.222 39.309 38.460 -0.622 0.000 1.259 158 Y HN 0.475 nan 8.280 nan 0.000 0.468 159 P HA 0.057 nan 4.420 nan 0.000 0.253 159 P C -1.479 175.786 177.300 -0.058 0.000 1.508 159 P CA 0.544 63.100 63.100 -0.906 0.000 0.883 159 P CB -0.464 30.671 31.700 -0.942 0.000 1.519 160 Y N -3.367 117.077 120.300 0.241 0.000 2.620 160 Y HA 0.454 5.003 4.550 -0.001 0.000 0.331 160 Y C -0.931 174.979 175.900 0.017 0.000 1.173 160 Y CA -1.873 56.319 58.100 0.154 0.000 1.076 160 Y CB 0.086 38.531 38.460 -0.024 0.000 1.336 160 Y HN -0.343 nan 8.280 nan 0.000 0.459 161 I N 3.936 124.351 120.570 -0.258 0.000 2.396 161 I HA 0.319 4.489 4.170 -0.001 0.000 0.289 161 I C -2.155 173.910 176.117 -0.086 0.000 1.056 161 I CA -1.671 59.420 61.300 -0.349 0.000 1.365 161 I CB 0.803 38.382 38.000 -0.701 0.000 1.407 161 I HN 0.412 nan 8.210 nan 0.000 0.509 162 P HA 0.026 nan 4.420 nan 0.000 0.268 162 P C 0.476 177.677 177.300 -0.166 0.000 1.208 162 P CA -0.148 62.908 63.100 -0.073 0.000 0.777 162 P CB 0.825 32.405 31.700 -0.200 0.000 0.875 163 A N 2.410 125.189 122.820 -0.068 0.000 2.024 163 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 163 A C 1.563 179.129 177.584 -0.030 0.000 1.164 163 A CA 1.478 53.484 52.037 -0.052 0.000 0.643 163 A CB -1.250 17.740 19.000 -0.016 0.000 0.806 163 A HN 0.791 nan 8.150 nan 0.000 0.451 164 H N -1.975 117.064 119.070 -0.051 0.000 2.526 164 H HA 0.331 4.886 4.556 -0.001 0.000 0.274 164 H C -0.249 175.056 175.328 -0.038 0.000 0.999 164 H CA -0.361 55.663 56.048 -0.040 0.000 1.157 164 H CB -0.265 29.478 29.762 -0.032 0.000 1.407 164 H HN 0.245 nan 8.280 nan 0.000 0.568 165 I N 2.759 123.116 120.570 -0.354 0.000 2.404 165 I HA 0.087 4.257 4.170 -0.001 0.000 0.293 165 I C 1.174 177.191 176.117 -0.167 0.000 0.992 165 I CA -0.231 60.906 61.300 -0.272 0.000 1.149 165 I CB 1.848 39.647 38.000 -0.336 0.000 1.315 165 I HN 0.176 nan 8.210 nan 0.000 0.446 166 T N 2.029 116.526 114.554 -0.095 0.000 2.964 166 T HA 0.211 4.560 4.350 -0.001 0.000 0.249 166 T C 0.601 175.280 174.700 -0.035 0.000 1.000 166 T CA -0.044 62.014 62.100 -0.070 0.000 0.992 166 T CB 0.199 69.048 68.868 -0.032 0.000 1.087 166 T HN 0.364 nan 8.240 nan 0.000 0.489 167 K N 2.848 123.252 120.400 0.007 0.000 2.484 167 K HA 0.507 4.827 4.320 -0.001 0.000 0.226 167 K C -3.063 173.568 176.600 0.051 0.000 1.031 167 K CA -1.886 54.456 56.287 0.092 0.000 1.026 167 K CB 1.412 34.045 32.500 0.223 0.000 1.412 167 K HN 0.183 nan 8.250 nan 0.000 0.492 168 P HA -0.007 nan 4.420 nan 0.000 0.267 168 P C 0.251 177.558 177.300 0.011 0.000 1.200 168 P CA -0.299 62.816 63.100 0.025 0.000 0.772 168 P CB 0.811 32.612 31.700 0.169 0.000 0.855 169 K N 0.985 121.269 120.400 -0.194 0.000 2.228 169 K HA 0.021 4.341 4.320 -0.001 0.000 0.202 169 K C 0.706 177.302 176.600 -0.007 0.000 1.051 169 K CA 1.112 57.160 56.287 -0.397 0.000 0.960 169 K CB 0.285 32.276 32.500 -0.847 0.000 0.743 169 K HN 0.566 nan 8.250 nan 0.000 0.458 170 E N -0.264 119.992 120.200 0.093 0.000 2.366 170 E HA 0.153 4.502 4.350 -0.001 0.000 0.278 170 E C -1.588 175.166 176.600 0.257 0.000 0.923 170 E CA -0.465 56.036 56.400 0.170 0.000 0.761 170 E CB 1.796 31.565 29.700 0.115 0.000 1.231 170 E HN 0.152 nan 8.360 nan 0.000 0.443 171 H N 3.656 122.777 119.070 0.086 0.000 2.727 171 H HA 0.333 4.889 4.556 -0.001 0.000 0.330 171 H C -1.337 173.927 175.328 -0.107 0.000 0.986 171 H CA -0.692 55.319 56.048 -0.063 0.000 1.251 171 H CB 1.392 31.178 29.762 0.039 0.000 1.493 171 H HN 0.325 nan 8.280 nan 0.000 0.515 172 K N 5.016 125.204 120.400 -0.353 0.000 2.182 172 K HA 0.308 4.627 4.320 -0.001 0.000 0.262 172 K C -1.236 175.093 176.600 -0.451 0.000 0.957 172 K CA -0.802 55.292 56.287 -0.323 0.000 0.842 172 K CB 1.294 33.721 32.500 -0.123 0.000 1.099 172 K HN 0.522 nan 8.250 nan 0.000 0.438 173 K N 4.284 124.468 120.400 -0.360 0.000 2.426 173 K HA 0.358 4.677 4.320 -0.001 0.000 0.254 173 K C -1.608 174.859 176.600 -0.223 0.000 0.936 173 K CA -0.717 55.365 56.287 -0.342 0.000 0.801 173 K CB 1.008 33.312 32.500 -0.327 0.000 1.139 173 K HN 0.374 nan 8.250 nan 0.000 0.424 174 L N 4.988 126.043 121.223 -0.280 0.000 2.296 174 L HA 0.531 4.871 4.340 -0.001 0.000 0.286 174 L C -1.108 175.556 176.870 -0.344 0.000 1.023 174 L CA -0.074 54.661 54.840 -0.176 0.000 0.812 174 L CB 0.862 42.893 42.059 -0.047 0.000 1.223 174 L HN 0.521 nan 8.230 nan 0.000 0.421 175 F N 2.851 122.790 119.950 -0.019 0.000 2.532 175 F HA 0.514 5.041 4.527 -0.001 0.000 0.321 175 F C -0.120 175.670 175.800 -0.018 0.000 1.089 175 F CA -0.700 57.297 58.000 -0.004 0.000 0.926 175 F CB 1.809 40.794 39.000 -0.024 0.000 1.168 175 F HN 0.198 nan 8.300 nan 0.000 0.459 176 L N 3.603 124.934 121.223 0.180 0.000 2.319 176 L HA 0.531 4.871 4.340 -0.001 0.000 0.280 176 L C -0.992 175.917 176.870 0.065 0.000 1.099 176 L CA -0.447 54.418 54.840 0.041 0.000 0.828 176 L CB 0.673 42.643 42.059 -0.148 0.000 1.150 176 L HN 0.367 nan 8.230 nan 0.000 0.442 177 V N 5.379 125.319 119.914 0.044 0.000 2.328 177 V HA 0.244 4.364 4.120 -0.001 0.000 0.278 177 V C -0.102 176.057 176.094 0.108 0.000 1.021 177 V CA -0.601 61.751 62.300 0.086 0.000 0.838 177 V CB 1.195 33.062 31.823 0.074 0.000 0.999 177 V HN 0.735 nan 8.190 nan 0.000 0.447 178 Q N 4.775 124.647 119.800 0.121 0.000 2.296 178 Q HA 0.448 4.787 4.340 -0.001 0.000 0.263 178 Q C -0.591 175.524 176.000 0.193 0.000 1.026 178 Q CA -0.060 55.824 55.803 0.135 0.000 0.912 178 Q CB 1.135 29.941 28.738 0.112 0.000 1.198 178 Q HN 0.614 nan 8.270 nan 0.000 0.407 179 L N 2.210 123.572 121.223 0.233 0.000 2.439 179 L HA 0.190 4.530 4.340 -0.001 0.000 0.259 179 L C 0.666 177.693 176.870 0.263 0.000 1.129 179 L CA -0.953 54.055 54.840 0.281 0.000 0.803 179 L CB 0.562 42.817 42.059 0.327 0.000 1.161 179 L HN 0.506 nan 8.230 nan 0.000 0.462 180 Q N 0.568 120.450 119.800 0.136 0.000 2.414 180 Q HA 0.032 4.371 4.340 -0.001 0.000 0.206 180 Q C 0.741 176.472 176.000 -0.449 0.000 1.058 180 Q CA -0.163 55.592 55.803 -0.081 0.000 1.025 180 Q CB 0.533 29.179 28.738 -0.153 0.000 1.196 180 Q HN 0.587 nan 8.270 nan 0.000 0.586 181 E N 0.224 119.922 120.200 -0.836 0.000 2.085 181 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 181 E C -0.381 175.662 176.600 -0.928 0.000 0.994 181 E CA 1.200 56.752 56.400 -1.412 0.000 0.801 181 E CB 0.408 29.627 29.700 -0.802 0.000 0.743 181 E HN 0.266 nan 8.360 nan 0.000 0.453 182 K N -0.773 119.250 120.400 -0.628 0.000 2.422 182 K HA 0.661 4.981 4.320 -0.001 0.000 0.251 182 K C -1.529 174.791 176.600 -0.467 0.000 0.933 182 K CA -0.553 55.370 56.287 -0.606 0.000 0.798 182 K CB 2.337 34.572 32.500 -0.441 0.000 1.238 182 K HN 0.063 nan 8.250 nan 0.000 0.428 183 A N 2.005 124.523 122.820 -0.504 0.000 2.589 183 A HA 0.597 4.916 4.320 -0.001 0.000 0.296 183 A C -2.142 174.991 177.584 -0.752 0.000 1.062 183 A CA -0.691 51.016 52.037 -0.549 0.000 0.686 183 A CB 1.382 20.072 19.000 -0.517 0.000 1.282 183 A HN 0.534 nan 8.150 nan 0.000 0.404 184 L N 1.744 122.523 121.223 -0.739 0.000 2.322 184 L HA 0.942 5.282 4.340 -0.001 0.000 0.281 184 L C -1.646 174.850 176.870 -0.623 0.000 1.014 184 L CA -0.396 54.071 54.840 -0.620 0.000 0.815 184 L CB 0.663 42.529 42.059 -0.321 0.000 1.247 184 L HN 0.563 nan 8.230 nan 0.000 0.421 185 F N 3.199 123.085 119.950 -0.107 0.000 2.613 185 F HA 0.901 5.427 4.527 -0.001 0.000 0.342 185 F C 0.185 176.040 175.800 0.090 0.000 1.066 185 F CA -0.610 57.414 58.000 0.040 0.000 1.002 185 F CB 1.702 40.799 39.000 0.161 0.000 1.319 185 F HN 0.597 nan 8.300 nan 0.000 0.495 186 A N 0.664 123.696 122.820 0.353 0.000 2.375 186 A HA 0.728 5.047 4.320 -0.001 0.000 0.295 186 A C -1.786 175.911 177.584 0.189 0.000 1.066 186 A CA -0.637 51.534 52.037 0.223 0.000 0.722 186 A CB 0.994 20.084 19.000 0.151 0.000 1.206 186 A HN 0.469 nan 8.150 nan 0.000 0.435 187 V N 3.690 123.705 119.914 0.168 0.000 2.394 187 V HA 0.377 4.497 4.120 -0.001 0.000 0.282 187 V C -2.348 173.807 176.094 0.102 0.000 1.031 187 V CA -1.922 60.446 62.300 0.113 0.000 0.881 187 V CB 1.352 33.243 31.823 0.114 0.000 0.982 187 V HN 0.758 nan 8.190 nan 0.000 0.451 188 P HA 0.101 nan 4.420 nan 0.000 0.265 188 P C 0.709 178.087 177.300 0.130 0.000 1.193 188 P CA 0.040 63.217 63.100 0.129 0.000 0.765 188 P CB 0.552 32.377 31.700 0.208 0.000 0.823 189 K N 2.572 123.003 120.400 0.052 0.000 2.152 189 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 189 K C 1.465 178.040 176.600 -0.041 0.000 1.048 189 K CA 1.520 57.815 56.287 0.014 0.000 0.933 189 K CB -0.308 32.193 32.500 0.003 0.000 0.721 189 K HN 0.582 nan 8.250 nan 0.000 0.447 190 N N -0.009 118.614 118.700 -0.129 0.000 2.512 190 N HA -0.138 4.602 4.740 -0.001 0.000 0.183 190 N C -0.018 175.282 175.510 -0.350 0.000 1.073 190 N CA 0.794 53.666 53.050 -0.297 0.000 0.911 190 N CB -0.145 38.016 38.487 -0.543 0.000 0.964 190 N HN 0.130 nan 8.380 nan 0.000 0.447 191 Y N 0.408 120.651 120.300 -0.094 0.000 2.457 191 Y HA 0.597 5.146 4.550 -0.001 0.000 0.333 191 Y C 0.895 176.765 175.900 -0.051 0.000 1.119 191 Y CA -0.771 57.288 58.100 -0.068 0.000 1.143 191 Y CB 1.344 39.769 38.460 -0.059 0.000 1.230 191 Y HN 0.044 nan 8.280 nan 0.000 0.469 192 K N 2.243 122.712 120.400 0.116 0.000 2.378 192 K HA 0.706 5.026 4.320 -0.001 0.000 0.252 192 K C -1.687 174.933 176.600 0.034 0.000 0.931 192 K CA -0.909 55.409 56.287 0.051 0.000 0.794 192 K CB 1.635 34.145 32.500 0.017 0.000 1.181 192 K HN 0.758 nan 8.250 nan 0.000 0.425 193 L N 2.337 123.533 121.223 -0.044 0.000 2.305 193 L HA 0.705 5.045 4.340 -0.001 0.000 0.281 193 L C 0.102 176.894 176.870 -0.129 0.000 1.085 193 L CA -0.437 54.326 54.840 -0.129 0.000 0.813 193 L CB 1.542 43.411 42.059 -0.317 0.000 1.157 193 L HN 0.667 nan 8.230 nan 0.000 0.436 194 V N 2.241 122.114 119.914 -0.068 0.000 2.864 194 V HA 0.920 5.040 4.120 -0.001 0.000 0.314 194 V C -0.246 175.798 176.094 -0.085 0.000 1.073 194 V CA -0.446 61.830 62.300 -0.040 0.000 0.956 194 V CB 1.639 33.512 31.823 0.084 0.000 1.023 194 V HN 0.907 nan 8.190 nan 0.000 0.435 195 A N 3.127 125.911 122.820 -0.060 0.000 2.654 195 A HA 0.861 5.181 4.320 -0.001 0.000 0.345 195 A C 0.439 178.052 177.584 0.048 0.000 1.368 195 A CA -0.027 51.999 52.037 -0.017 0.000 0.895 195 A CB -0.155 18.832 19.000 -0.021 0.000 1.143 195 A HN 2.027 nan 8.150 nan 0.000 0.490 196 A N 4.872 127.624 122.820 -0.113 0.000 2.396 196 A HA 0.616 4.936 4.320 -0.001 0.000 0.279 196 A C -2.214 175.120 177.584 -0.416 0.000 1.165 196 A CA -1.301 50.569 52.037 -0.278 0.000 0.824 196 A CB -0.246 18.468 19.000 -0.477 0.000 1.100 196 A HN 0.566 nan 8.150 nan 0.000 0.516 197 P HA 0.077 nan 4.420 nan 0.000 0.272 197 P C 0.876 177.719 177.300 -0.762 0.000 1.223 197 P CA -0.282 62.171 63.100 -1.078 0.000 0.784 197 P CB 0.747 31.675 31.700 -1.286 0.000 0.923 198 L N 1.226 122.156 121.223 -0.488 0.000 2.131 198 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 198 L C 2.435 179.212 176.870 -0.154 0.000 1.092 198 L CA 1.656 56.348 54.840 -0.246 0.000 0.759 198 L CB -0.942 41.069 42.059 -0.080 0.000 0.903 198 L HN 0.394 nan 8.230 nan 0.000 0.435 199 F N 0.301 120.198 119.950 -0.088 0.000 2.365 199 F HA -0.012 4.515 4.527 -0.001 0.000 0.300 199 F C 2.509 178.312 175.800 0.004 0.000 1.090 199 F CA 0.939 58.927 58.000 -0.020 0.000 1.408 199 F CB -1.281 37.699 39.000 -0.032 0.000 1.060 199 F HN 0.033 nan 8.300 nan 0.000 0.534 200 E N 2.039 121.938 120.200 -0.502 0.000 2.152 200 E HA 0.055 4.404 4.350 -0.001 0.000 0.192 200 E C 2.027 178.515 176.600 -0.188 0.000 0.983 200 E CA 1.469 57.708 56.400 -0.269 0.000 0.818 200 E CB -0.986 28.462 29.700 -0.419 0.000 0.758 200 E HN 0.640 nan 8.360 nan 0.000 0.467 201 L N -1.489 119.533 121.223 -0.336 0.000 2.162 201 L HA 0.154 4.494 4.340 -0.001 0.000 0.205 201 L C 1.588 178.416 176.870 -0.071 0.000 1.086 201 L CA -0.014 54.610 54.840 -0.361 0.000 0.778 201 L CB -0.198 41.590 42.059 -0.451 0.000 0.928 201 L HN 0.420 nan 8.230 nan 0.000 0.446 202 Y N 2.060 122.312 120.300 -0.081 0.000 2.729 202 Y HA -0.153 4.397 4.550 -0.001 0.000 0.331 202 Y C 1.005 176.926 175.900 0.035 0.000 1.208 202 Y CA 0.819 58.918 58.100 -0.002 0.000 1.521 202 Y CB -0.031 38.448 38.460 0.032 0.000 1.233 202 Y HN 0.146 nan 8.280 nan 0.000 0.539 203 D N 3.327 123.394 120.400 -0.555 0.000 2.837 203 D HA -0.263 4.376 4.640 -0.001 0.000 0.230 203 D C -0.609 175.620 176.300 -0.118 0.000 1.152 203 D CA 1.198 54.951 54.000 -0.411 0.000 0.736 203 D CB -1.615 38.863 40.800 -0.537 0.000 1.084 203 D HN 0.773 nan 8.370 nan 0.000 0.429 204 N N -1.248 117.430 118.700 -0.036 0.000 2.818 204 N HA 0.676 5.415 4.740 -0.001 0.000 0.301 204 N C 0.954 176.514 175.510 0.083 0.000 1.821 204 N CA 0.439 53.525 53.050 0.061 0.000 0.930 204 N CB 0.437 39.021 38.487 0.163 0.000 1.263 204 N HN 0.419 nan 8.380 nan 0.000 0.487 205 A N 1.281 124.116 122.820 0.025 0.000 1.929 205 A HA 0.098 4.418 4.320 -0.001 0.000 0.216 205 A C -0.520 177.072 177.584 0.013 0.000 1.176 205 A CA 0.953 53.002 52.037 0.021 0.000 0.628 205 A CB -0.847 18.158 19.000 0.008 0.000 0.816 205 A HN 0.382 nan 8.150 nan 0.000 0.444 206 P HA -0.050 nan 4.420 nan 0.000 0.225 206 P C 1.383 178.655 177.300 -0.046 0.000 1.148 206 P CA 1.633 64.728 63.100 -0.007 0.000 0.779 206 P CB -0.140 31.559 31.700 -0.001 0.000 0.780 207 G N -2.830 105.919 108.800 -0.085 0.000 2.656 207 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.211 207 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.211 207 G C 0.566 175.136 174.900 -0.552 0.000 1.137 207 G CA 0.354 45.263 45.100 -0.318 0.000 0.802 207 G HN 0.239 nan 8.290 nan 0.000 0.527 208 Y N -0.309 119.962 120.300 -0.049 0.000 2.666 208 Y HA 0.427 4.977 4.550 -0.001 0.000 0.260 208 Y C 1.259 177.084 175.900 -0.125 0.000 1.089 208 Y CA -0.466 57.573 58.100 -0.101 0.000 1.246 208 Y CB 0.950 39.285 38.460 -0.207 0.000 1.353 208 Y HN 0.388 nan 8.280 nan 0.000 0.558 209 G N 1.771 110.579 108.800 0.014 0.000 2.814 209 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.677 209 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.677 209 G C -1.911 172.937 174.900 -0.086 0.000 1.429 209 G CA -0.444 44.628 45.100 -0.046 0.000 0.868 209 G HN 0.029 nan 8.290 nan 0.000 0.553 210 P HA -0.027 nan 4.420 nan 0.000 0.219 210 P C 2.024 179.145 177.300 -0.299 0.000 1.150 210 P CA 1.506 64.523 63.100 -0.138 0.000 0.814 210 P CB 0.152 31.794 31.700 -0.097 0.000 0.787 211 I N -0.580 119.637 120.570 -0.588 0.000 2.206 211 I HA -0.161 4.008 4.170 -0.001 0.000 0.239 211 I C 2.693 178.604 176.117 -0.343 0.000 1.078 211 I CA 1.089 61.896 61.300 -0.821 0.000 1.367 211 I CB -0.648 36.717 38.000 -1.058 0.000 1.078 211 I HN -0.229 nan 8.210 nan 0.000 0.413 212 I N 0.914 121.322 120.570 -0.270 0.000 2.208 212 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 212 I C 2.644 178.663 176.117 -0.164 0.000 1.097 212 I CA 1.906 63.089 61.300 -0.195 0.000 1.363 212 I CB -0.383 37.514 38.000 -0.172 0.000 1.051 212 I HN 0.325 nan 8.210 nan 0.000 0.413 213 S N -0.414 115.218 115.700 -0.113 0.000 2.515 213 S HA -0.072 4.397 4.470 -0.001 0.000 0.231 213 S C 1.639 176.215 174.600 -0.041 0.000 0.987 213 S CA 0.736 58.886 58.200 -0.084 0.000 0.936 213 S CB -0.461 62.730 63.200 -0.016 0.000 0.766 213 S HN 0.505 nan 8.310 nan 0.000 0.528 214 S N 0.255 115.958 115.700 0.005 0.000 2.583 214 S HA 0.393 4.863 4.470 -0.001 0.000 0.239 214 S C 1.123 175.798 174.600 0.126 0.000 0.966 214 S CA -0.550 57.709 58.200 0.099 0.000 0.973 214 S CB -0.490 62.839 63.200 0.214 0.000 0.794 214 S HN 0.463 nan 8.310 nan 0.000 0.463 215 L N 0.679 121.939 121.223 0.061 0.000 2.179 215 L HA 0.128 4.468 4.340 -0.001 0.000 0.208 215 L C -0.861 176.077 176.870 0.113 0.000 1.096 215 L CA 0.559 55.442 54.840 0.072 0.000 0.779 215 L CB -1.234 40.821 42.059 -0.006 0.000 0.922 215 L HN 0.270 nan 8.230 nan 0.000 0.443 216 P HA -0.168 nan 4.420 nan 0.000 0.216 216 P C 1.321 178.725 177.300 0.174 0.000 1.153 216 P CA 1.132 64.324 63.100 0.154 0.000 0.848 216 P CB 0.123 31.942 31.700 0.197 0.000 0.787 217 Q N -0.430 119.485 119.800 0.192 0.000 1.993 217 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 217 Q C 2.588 178.664 176.000 0.126 0.000 0.984 217 Q CA 2.123 58.022 55.803 0.161 0.000 0.837 217 Q CB -1.865 26.976 28.738 0.171 0.000 0.902 217 Q HN 0.162 nan 8.270 nan 0.000 0.423 218 L N -0.128 121.178 121.223 0.138 0.000 2.127 218 L HA -0.064 4.275 4.340 -0.001 0.000 0.211 218 L C 2.256 179.228 176.870 0.169 0.000 1.089 218 L CA 1.909 56.825 54.840 0.126 0.000 0.757 218 L CB -1.449 40.698 42.059 0.147 0.000 0.899 218 L HN 0.341 nan 8.230 nan 0.000 0.434 219 L N 0.198 121.566 121.223 0.242 0.000 2.492 219 L HA -0.054 4.286 4.340 -0.001 0.000 0.223 219 L C 2.904 179.990 176.870 0.361 0.000 1.132 219 L CA 0.980 56.070 54.840 0.416 0.000 0.850 219 L CB -0.231 42.066 42.059 0.396 0.000 0.966 219 L HN 0.677 nan 8.230 nan 0.000 0.454 220 S N 0.449 116.259 115.700 0.184 0.000 2.507 220 S HA -0.178 4.292 4.470 -0.001 0.000 0.235 220 S C 1.955 176.548 174.600 -0.012 0.000 0.988 220 S CA 0.569 58.839 58.200 0.117 0.000 0.944 220 S CB -0.321 62.928 63.200 0.081 0.000 0.762 220 S HN 0.599 nan 8.310 nan 0.000 0.526 221 R N -0.372 120.043 120.500 -0.143 0.000 2.240 221 R HA 0.215 4.554 4.340 -0.001 0.000 0.203 221 R C -0.443 175.589 176.300 -0.447 0.000 1.011 221 R CA 0.060 55.972 56.100 -0.314 0.000 1.007 221 R CB -0.500 29.552 30.300 -0.414 0.000 0.911 221 R HN 0.382 nan 8.270 nan 0.000 0.468 222 F N 2.502 122.268 119.950 -0.306 0.000 2.438 222 F HA 0.162 4.688 4.527 -0.001 0.000 0.356 222 F C 0.452 175.824 175.800 -0.713 0.000 1.099 222 F CA -1.214 56.440 58.000 -0.576 0.000 1.185 222 F CB 0.589 39.041 39.000 -0.913 0.000 1.115 222 F HN -0.009 nan 8.300 nan 0.000 0.526 223 N N 3.971 122.501 118.700 -0.283 0.000 2.399 223 N HA 0.117 4.856 4.740 -0.001 0.000 0.259 223 N C -1.214 174.141 175.510 -0.258 0.000 1.160 223 N CA -0.086 52.842 53.050 -0.203 0.000 0.946 223 N CB -0.144 38.292 38.487 -0.084 0.000 1.156 223 N HN 0.216 nan 8.380 nan 0.000 0.489 224 F N 3.505 123.418 119.950 -0.061 0.000 2.396 224 F HA 0.385 4.911 4.527 -0.001 0.000 0.343 224 F C 0.621 176.170 175.800 -0.418 0.000 1.104 224 F CA -0.781 57.050 58.000 -0.282 0.000 1.161 224 F CB 0.722 39.444 39.000 -0.463 0.000 1.146 224 F HN 0.238 nan 8.300 nan 0.000 0.522 225 I N 4.169 124.624 120.570 -0.193 0.000 2.321 225 I HA 0.107 4.277 4.170 -0.001 0.000 0.291 225 I C -0.693 175.187 176.117 -0.395 0.000 0.998 225 I CA -1.073 60.101 61.300 -0.210 0.000 1.227 225 I CB 0.541 38.479 38.000 -0.104 0.000 1.368 225 I HN 0.485 nan 8.210 nan 0.000 0.466 226 Y N 4.875 125.064 120.300 -0.185 0.000 2.802 226 Y HA 0.249 4.798 4.550 -0.001 0.000 0.330 226 Y C 0.879 176.653 175.900 -0.211 0.000 1.193 226 Y CA -0.542 57.282 58.100 -0.460 0.000 1.427 226 Y CB -0.391 37.692 38.460 -0.629 0.000 1.357 226 Y HN 0.436 nan 8.280 nan 0.000 0.501 227 N N 2.366 121.060 118.700 -0.010 0.000 2.468 227 N HA 0.232 4.972 4.740 -0.001 0.000 0.265 227 N C 0.261 175.917 175.510 0.244 0.000 1.199 227 N CA 0.013 53.108 53.050 0.075 0.000 0.928 227 N CB 0.937 39.402 38.487 -0.036 0.000 1.059 227 N HN 0.457 nan 8.380 nan 0.000 0.467 228 L N 0.000 121.328 121.223 0.175 0.000 2.949 228 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 228 L CA 0.000 54.940 54.840 0.166 0.000 0.813 228 L CB 0.000 42.129 42.059 0.116 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502