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 1p75_1_B DATA FIRST_RESID 20 DATA SEQUENCE SHMVTIVRIY LDGVYGIGKS TTGRVMASAA SGGSPTLYFP EPMAYWRTLF DATA SEQUENCE ETDVISGIYD TQNRKQQGNL AVDDAALITA HYQSRFTTPY LILHDHTCTL DATA SEQUENCE FGGNSLQRGT QPDLTLVFDR HPVASTVCFP AARYLLGDMS MCALMAMVAT DATA SEQUENCE LPREPQGGNI VVTTLNVEEH IRRLRTRARI GEQIDITLIA TLRNVYFMLV DATA SEQUENCE NTCHFLRSGR VWRDGWGELP TSCGAYKHRA TQMDAFQERV SPELGDTLFA DATA SEQUENCE LFKTQELLDD RGVILEVHAW ALDALMLKLR NLNVFSADLS GTPRQCAAVV DATA SEQUENCE ESLLPLMSST LSDFDSASAL ERAARTFNAE MGV 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.660 174.600 0.100 0.000 1.055 20 S CA 0.000 58.251 58.200 0.085 0.000 1.107 20 S CB 0.000 63.236 63.200 0.060 0.000 0.593 21 H N 2.827 121.926 119.070 0.049 0.000 2.646 21 H HA 0.430 4.986 4.556 -0.000 0.000 0.325 21 H C -0.527 174.849 175.328 0.080 0.000 1.075 21 H CA 0.187 56.256 56.048 0.036 0.000 1.421 21 H CB 0.581 30.329 29.762 -0.024 0.000 1.461 21 H HN 0.202 nan 8.280 nan 0.000 0.525 22 M N 6.013 125.371 119.600 -0.404 0.000 2.084 22 M HA 0.143 4.623 4.480 -0.000 0.000 0.351 22 M C -0.570 175.651 176.300 -0.131 0.000 1.240 22 M CA -0.734 54.458 55.300 -0.181 0.000 1.083 22 M CB 0.924 33.445 32.600 -0.132 0.000 1.593 22 M HN 0.231 nan 8.290 nan 0.000 0.463 23 V N 3.333 123.275 119.914 0.046 0.000 2.427 23 V HA 0.371 4.491 4.120 -0.000 0.000 0.286 23 V C 0.480 176.614 176.094 0.066 0.000 1.034 23 V CA -0.631 61.733 62.300 0.106 0.000 0.893 23 V CB 1.688 33.618 31.823 0.179 0.000 0.982 23 V HN 0.779 nan 8.190 nan 0.000 0.452 24 T N 6.721 121.309 114.554 0.057 0.000 2.727 24 T HA 0.543 4.893 4.350 -0.000 0.000 0.298 24 T C -0.101 174.627 174.700 0.046 0.000 0.942 24 T CA 0.126 62.251 62.100 0.042 0.000 0.997 24 T CB -0.116 68.770 68.868 0.029 0.000 0.917 24 T HN 0.363 nan 8.240 nan 0.000 0.487 25 I N 3.376 123.974 120.570 0.046 0.000 2.460 25 I HA 0.509 4.679 4.170 -0.000 0.000 0.298 25 I C -0.379 175.740 176.117 0.003 0.000 0.989 25 I CA -1.055 60.268 61.300 0.039 0.000 1.173 25 I CB 1.941 39.985 38.000 0.073 0.000 1.338 25 I HN 0.204 nan 8.210 nan 0.000 0.456 26 V N 6.278 126.184 119.914 -0.013 0.000 2.444 26 V HA 0.421 4.541 4.120 -0.000 0.000 0.294 26 V C -0.188 175.865 176.094 -0.068 0.000 1.022 26 V CA -0.718 61.557 62.300 -0.040 0.000 0.850 26 V CB 1.916 33.722 31.823 -0.028 0.000 0.992 26 V HN 0.769 nan 8.190 nan 0.000 0.426 27 R N 5.112 125.531 120.500 -0.136 0.000 2.460 27 R HA 0.810 5.150 4.340 -0.000 0.000 0.303 27 R C -1.425 174.778 176.300 -0.162 0.000 0.968 27 R CA -0.637 55.362 56.100 -0.169 0.000 0.889 27 R CB 1.712 31.803 30.300 -0.348 0.000 1.123 27 R HN 0.550 nan 8.270 nan 0.000 0.455 28 I N 3.156 123.659 120.570 -0.112 0.000 2.433 28 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 28 I C -0.979 175.110 176.117 -0.046 0.000 1.001 28 I CA -1.084 60.188 61.300 -0.047 0.000 1.119 28 I CB 1.692 39.702 38.000 0.018 0.000 1.289 28 I HN 0.584 nan 8.210 nan 0.000 0.438 29 Y N 6.321 126.769 120.300 0.247 0.000 2.385 29 Y HA 0.426 4.976 4.550 -0.000 0.000 0.341 29 Y C -0.059 175.972 175.900 0.219 0.000 0.965 29 Y CA -0.652 57.617 58.100 0.282 0.000 1.180 29 Y CB 0.816 39.425 38.460 0.248 0.000 1.139 29 Y HN 0.268 nan 8.280 nan 0.000 0.502 30 L N 4.735 126.167 121.223 0.347 0.000 2.319 30 L HA 0.284 4.624 4.340 -0.000 0.000 0.280 30 L C -0.204 176.804 176.870 0.231 0.000 1.099 30 L CA 0.284 55.270 54.840 0.242 0.000 0.828 30 L CB 0.605 42.790 42.059 0.209 0.000 1.150 30 L HN 0.694 nan 8.230 nan 0.000 0.442 31 D N 1.017 121.503 120.400 0.144 0.000 2.610 31 D HA 0.788 5.428 4.640 -0.000 0.000 0.271 31 D C -0.357 175.834 176.300 -0.180 0.000 1.174 31 D CA 0.189 54.233 54.000 0.073 0.000 0.949 31 D CB 2.888 43.806 40.800 0.198 0.000 1.430 31 D HN 0.643 nan 8.370 nan 0.000 0.467 32 G N -0.622 107.820 108.800 -0.597 0.000 2.361 32 G HA2 0.117 4.077 3.960 -0.000 0.000 0.331 32 G HA3 0.117 4.077 3.960 -0.000 0.000 0.331 32 G C -0.846 173.570 174.900 -0.806 0.000 1.324 32 G CA -0.389 44.040 45.100 -1.117 0.000 0.984 32 G HN 0.426 nan 8.290 nan 0.000 0.586 33 V N 0.440 119.988 119.914 -0.609 0.000 2.901 33 V HA 0.365 4.485 4.120 -0.000 0.000 0.307 33 V C 0.941 176.997 176.094 -0.063 0.000 1.084 33 V CA 0.502 62.676 62.300 -0.210 0.000 1.184 33 V CB -0.355 31.385 31.823 -0.139 0.000 0.941 33 V HN 1.265 nan 8.190 nan 0.000 0.493 34 Y N 1.140 121.525 120.300 0.142 0.000 2.357 34 Y HA 0.574 5.124 4.550 -0.000 0.000 0.340 34 Y C 1.206 177.205 175.900 0.166 0.000 1.260 34 Y CA -0.667 57.525 58.100 0.153 0.000 1.425 34 Y CB 0.148 38.734 38.460 0.210 0.000 1.326 34 Y HN 1.048 nan 8.280 nan 0.000 0.580 35 G N 2.013 110.967 108.800 0.256 0.000 2.148 35 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.254 35 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.254 35 G C 0.443 175.319 174.900 -0.040 0.000 0.981 35 G CA 0.492 45.700 45.100 0.180 0.000 0.670 35 G HN 0.792 nan 8.290 nan 0.000 0.528 36 I N -0.350 120.087 120.570 -0.222 0.000 3.228 36 I HA 0.346 4.516 4.170 -0.000 0.000 0.279 36 I C 2.109 178.123 176.117 -0.172 0.000 1.221 36 I CA 1.464 62.517 61.300 -0.413 0.000 1.458 36 I CB 0.279 37.973 38.000 -0.510 0.000 1.105 36 I HN 0.745 nan 8.210 nan 0.000 0.445 37 G N 1.056 109.813 108.800 -0.072 0.000 2.318 37 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.172 37 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.172 37 G C 1.165 176.060 174.900 -0.007 0.000 1.002 37 G CA 0.285 45.368 45.100 -0.028 0.000 0.697 37 G HN 0.295 nan 8.290 nan 0.000 0.483 38 K N 1.162 121.562 120.400 0.001 0.000 2.074 38 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 38 K C 2.246 178.887 176.600 0.067 0.000 1.048 38 K CA 2.297 58.602 56.287 0.031 0.000 0.926 38 K CB -0.443 32.086 32.500 0.049 0.000 0.713 38 K HN 0.253 nan 8.250 nan 0.000 0.444 39 S N 0.210 115.976 115.700 0.110 0.000 2.368 39 S HA -0.104 4.366 4.470 -0.000 0.000 0.225 39 S C 1.930 176.555 174.600 0.041 0.000 1.030 39 S CA 1.685 59.981 58.200 0.160 0.000 0.999 39 S CB -0.375 62.947 63.200 0.202 0.000 0.844 39 S HN 0.490 nan 8.310 nan 0.000 0.459 40 T N 1.810 116.375 114.554 0.018 0.000 2.746 40 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 40 T C 2.012 176.663 174.700 -0.081 0.000 1.039 40 T CA 1.722 63.807 62.100 -0.026 0.000 1.142 40 T CB -0.604 68.262 68.868 -0.004 0.000 0.866 40 T HN 0.453 nan 8.240 nan 0.000 0.444 41 T N 0.894 115.407 114.554 -0.068 0.000 2.635 41 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 41 T C 2.116 176.715 174.700 -0.168 0.000 1.040 41 T CA 1.468 63.516 62.100 -0.087 0.000 1.156 41 T CB -0.983 67.856 68.868 -0.049 0.000 0.863 41 T HN 0.507 nan 8.240 nan 0.000 0.430 42 G N 1.651 110.307 108.800 -0.240 0.000 2.440 42 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 42 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 42 G C 1.702 176.095 174.900 -0.845 0.000 1.154 42 G CA 0.393 45.187 45.100 -0.510 0.000 0.767 42 G HN 0.411 nan 8.290 nan 0.000 0.552 43 R N 0.027 120.065 120.500 -0.770 0.000 2.127 43 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 43 R C 2.585 178.729 176.300 -0.260 0.000 1.134 43 R CA 1.300 57.104 56.100 -0.493 0.000 0.975 43 R CB -0.612 29.560 30.300 -0.213 0.000 0.865 43 R HN 0.409 nan 8.270 nan 0.000 0.447 44 V N 1.258 121.049 119.914 -0.205 0.000 2.379 44 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 44 V C 2.428 178.451 176.094 -0.119 0.000 1.044 44 V CA 1.538 63.763 62.300 -0.125 0.000 1.036 44 V CB -0.510 31.259 31.823 -0.090 0.000 0.664 44 V HN 0.234 nan 8.190 nan 0.000 0.453 45 M N 0.528 120.043 119.600 -0.142 0.000 2.195 45 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 45 M C 2.328 178.569 176.300 -0.098 0.000 1.066 45 M CA 2.133 57.367 55.300 -0.109 0.000 1.089 45 M CB -0.643 31.892 32.600 -0.108 0.000 1.377 45 M HN 0.433 nan 8.290 nan 0.000 0.411 46 A N -0.172 122.568 122.820 -0.134 0.000 1.897 46 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 46 A C 1.521 179.069 177.584 -0.059 0.000 1.181 46 A CA 0.859 52.848 52.037 -0.080 0.000 0.620 46 A CB -0.512 18.450 19.000 -0.063 0.000 0.821 46 A HN 0.443 nan 8.150 nan 0.000 0.443 47 S N -0.318 115.341 115.700 -0.068 0.000 2.552 47 S HA 0.307 4.777 4.470 -0.000 0.000 0.289 47 S C 1.254 175.831 174.600 -0.038 0.000 1.304 47 S CA 0.176 58.347 58.200 -0.047 0.000 1.063 47 S CB 0.972 64.142 63.200 -0.049 0.000 0.848 47 S HN 0.914 nan 8.310 nan 0.000 0.499 48 A N 5.044 127.847 122.820 -0.028 0.000 2.019 48 A HA 0.147 4.467 4.320 -0.000 0.000 0.219 48 A C 2.389 179.960 177.584 -0.022 0.000 1.164 48 A CA 1.594 53.617 52.037 -0.023 0.000 0.644 48 A CB -1.361 17.629 19.000 -0.017 0.000 0.805 48 A HN 1.415 nan 8.150 nan 0.000 0.449 49 A N 0.407 123.213 122.820 -0.023 0.000 2.139 49 A HA -0.078 4.242 4.320 -0.000 0.000 0.221 49 A C 2.161 179.731 177.584 -0.022 0.000 1.159 49 A CA 1.924 53.949 52.037 -0.020 0.000 0.662 49 A CB -0.771 18.217 19.000 -0.020 0.000 0.796 49 A HN 1.060 nan 8.150 nan 0.000 0.463 50 S N -1.413 114.270 115.700 -0.028 0.000 2.634 50 S HA 0.427 4.897 4.470 -0.000 0.000 0.221 50 S C 1.287 175.872 174.600 -0.026 0.000 0.952 50 S CA 0.752 58.934 58.200 -0.030 0.000 0.930 50 S CB -0.987 62.188 63.200 -0.041 0.000 0.780 50 S HN 1.823 nan 8.310 nan 0.000 0.498 51 G N 1.542 110.329 108.800 -0.021 0.000 2.581 51 G HA2 0.125 4.085 3.960 -0.000 0.000 0.291 51 G HA3 0.125 4.085 3.960 -0.000 0.000 0.291 51 G C 0.773 175.662 174.900 -0.018 0.000 1.277 51 G CA 0.074 45.164 45.100 -0.017 0.000 0.959 51 G HN 1.937 nan 8.290 nan 0.000 0.554 52 G N -1.713 107.078 108.800 -0.015 0.000 2.528 52 G HA2 0.242 4.202 3.960 -0.000 0.000 0.262 52 G HA3 0.242 4.202 3.960 -0.000 0.000 0.262 52 G C 0.672 175.566 174.900 -0.010 0.000 1.200 52 G CA 1.952 47.042 45.100 -0.015 0.000 0.951 52 G HN 2.764 nan 8.290 nan 0.000 0.566 53 S N 1.087 116.781 115.700 -0.011 0.000 2.593 53 S HA 0.747 5.217 4.470 -0.000 0.000 0.297 53 S C -2.599 171.997 174.600 -0.006 0.000 1.112 53 S CA -0.545 57.654 58.200 -0.003 0.000 1.043 53 S CB 2.087 65.288 63.200 0.001 0.000 1.054 53 S HN 0.638 nan 8.310 nan 0.000 0.516 54 P HA 0.158 nan 4.420 nan 0.000 0.261 54 P C -0.782 176.510 177.300 -0.013 0.000 1.173 54 P CA 0.366 63.463 63.100 -0.005 0.000 0.760 54 P CB 0.304 32.008 31.700 0.005 0.000 0.783 55 T N 4.062 118.601 114.554 -0.024 0.000 2.841 55 T HA 0.512 4.862 4.350 -0.000 0.000 0.285 55 T C -0.288 174.384 174.700 -0.047 0.000 0.991 55 T CA -0.488 61.593 62.100 -0.031 0.000 0.966 55 T CB 0.485 69.334 68.868 -0.033 0.000 0.962 55 T HN 0.120 nan 8.240 nan 0.000 0.438 56 L N 3.233 124.412 121.223 -0.073 0.000 2.325 56 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 56 L C -1.106 175.671 176.870 -0.155 0.000 1.023 56 L CA -1.174 53.570 54.840 -0.161 0.000 0.811 56 L CB 1.250 43.170 42.059 -0.232 0.000 1.249 56 L HN 0.625 nan 8.230 nan 0.000 0.431 57 Y N 2.880 122.965 120.300 -0.360 0.000 2.326 57 Y HA 0.482 5.032 4.550 -0.000 0.000 0.329 57 Y C -1.302 174.409 175.900 -0.316 0.000 0.973 57 Y CA -1.345 56.604 58.100 -0.252 0.000 1.162 57 Y CB 0.984 39.374 38.460 -0.116 0.000 1.147 57 Y HN 0.275 nan 8.280 nan 0.000 0.456 58 F N 8.901 128.535 119.950 -0.525 0.000 2.390 58 F HA 0.443 4.970 4.527 0.000 0.000 0.361 58 F C -1.888 173.590 175.800 -0.537 0.000 1.124 58 F CA -2.028 55.741 58.000 -0.385 0.000 1.149 58 F CB 0.622 39.440 39.000 -0.303 0.000 1.160 58 F HN 0.409 nan 8.300 nan 0.000 0.501 59 P HA 0.066 nan 4.420 nan 0.000 0.279 59 P C -0.440 176.903 177.300 0.072 0.000 1.282 59 P CA -0.475 62.436 63.100 -0.316 0.000 0.788 59 P CB 0.728 32.299 31.700 -0.215 0.000 1.139 60 E N 0.924 121.159 120.200 0.059 0.000 2.413 60 E HA 0.036 4.386 4.350 -0.000 0.000 0.263 60 E C -1.575 174.834 176.600 -0.318 0.000 1.015 60 E CA -1.166 55.228 56.400 -0.010 0.000 0.916 60 E CB -0.264 29.492 29.700 0.093 0.000 0.947 60 E HN 0.344 nan 8.360 nan 0.000 0.440 61 P HA -0.004 nan 4.420 nan 0.000 0.246 61 P C 0.895 177.619 177.300 -0.959 0.000 1.686 61 P CA -0.025 62.533 63.100 -0.903 0.000 0.867 61 P CB 0.068 31.124 31.700 -1.073 0.000 1.733 62 M N 1.996 121.256 119.600 -0.567 0.000 2.308 62 M HA -0.266 4.214 4.480 -0.000 0.000 0.257 62 M C 2.116 178.371 176.300 -0.075 0.000 1.070 62 M CA 2.422 57.630 55.300 -0.153 0.000 1.080 62 M CB -1.526 31.062 32.600 -0.020 0.000 1.274 62 M HN 0.169 nan 8.290 nan 0.000 0.434 63 A N -1.664 121.068 122.820 -0.147 0.000 1.892 63 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 63 A C 2.221 179.766 177.584 -0.065 0.000 1.188 63 A CA 2.173 54.145 52.037 -0.109 0.000 0.631 63 A CB -1.578 17.321 19.000 -0.168 0.000 0.822 63 A HN 0.690 nan 8.150 nan 0.000 0.447 64 Y N -1.031 119.134 120.300 -0.224 0.000 2.102 64 Y HA -0.311 4.239 4.550 -0.000 0.000 0.280 64 Y C 2.303 178.286 175.900 0.137 0.000 1.178 64 Y CA 2.271 60.319 58.100 -0.088 0.000 1.146 64 Y CB -0.180 38.157 38.460 -0.203 0.000 0.968 64 Y HN 0.509 nan 8.280 nan 0.000 0.504 65 W N 0.165 121.595 121.300 0.217 0.000 2.418 65 W HA -0.081 4.579 4.660 -0.000 0.000 0.292 65 W C 2.197 178.725 176.519 0.015 0.000 1.213 65 W CA 1.364 58.766 57.345 0.094 0.000 1.283 65 W CB -0.490 29.011 29.460 0.069 0.000 1.119 65 W HN 0.188 nan 8.180 nan 0.000 0.542 66 R N -1.569 119.078 120.500 0.245 0.000 2.144 66 R HA 0.086 4.426 4.340 -0.000 0.000 0.195 66 R C 2.034 178.366 176.300 0.053 0.000 1.077 66 R CA 1.691 57.864 56.100 0.122 0.000 1.120 66 R CB -0.954 29.413 30.300 0.112 0.000 1.060 66 R HN 0.111 nan 8.270 nan 0.000 0.520 67 T N -0.847 113.710 114.554 0.006 0.000 3.034 67 T HA 0.218 4.568 4.350 -0.000 0.000 0.248 67 T C 1.997 176.616 174.700 -0.134 0.000 1.040 67 T CA -0.018 62.051 62.100 -0.052 0.000 1.107 67 T CB -0.013 68.817 68.868 -0.064 0.000 0.932 67 T HN -0.031 nan 8.240 nan 0.000 0.474 68 L N -0.226 120.854 121.223 -0.238 0.000 2.456 68 L HA 0.300 4.640 4.340 -0.000 0.000 0.224 68 L C -0.115 176.261 176.870 -0.823 0.000 1.148 68 L CA 0.685 55.187 54.840 -0.563 0.000 0.825 68 L CB -0.273 41.297 42.059 -0.816 0.000 0.937 68 L HN 0.248 nan 8.230 nan 0.000 0.450 69 F N -2.299 117.566 119.950 -0.142 0.000 2.629 69 F HA 0.233 4.760 4.527 -0.000 0.000 0.316 69 F C 1.210 176.976 175.800 -0.057 0.000 1.081 69 F CA -0.901 57.036 58.000 -0.105 0.000 0.954 69 F CB 0.966 39.896 39.000 -0.117 0.000 1.337 69 F HN -0.421 nan 8.300 nan 0.000 0.474 70 E N 0.160 120.467 120.200 0.179 0.000 2.219 70 E HA -0.088 4.262 4.350 -0.000 0.000 0.198 70 E C -0.111 176.541 176.600 0.086 0.000 0.998 70 E CA 1.276 57.734 56.400 0.097 0.000 0.818 70 E CB -0.113 29.636 29.700 0.081 0.000 0.741 70 E HN 0.540 nan 8.360 nan 0.000 0.477 71 T N 0.168 114.789 114.554 0.111 0.000 2.841 71 T HA 0.221 4.571 4.350 -0.000 0.000 0.283 71 T C -0.906 173.821 174.700 0.045 0.000 1.000 71 T CA -0.898 61.249 62.100 0.079 0.000 0.977 71 T CB 1.565 70.506 68.868 0.122 0.000 0.979 71 T HN -0.075 nan 8.240 nan 0.000 0.446 72 D N 2.726 123.115 120.400 -0.018 0.000 2.396 72 D HA 0.116 4.756 4.640 -0.000 0.000 0.225 72 D C 1.522 177.696 176.300 -0.209 0.000 1.121 72 D CA -0.788 53.183 54.000 -0.049 0.000 0.853 72 D CB 1.310 42.094 40.800 -0.026 0.000 1.043 72 D HN 0.348 nan 8.370 nan 0.000 0.500 73 V N 3.162 122.903 119.914 -0.288 0.000 2.720 73 V HA -0.155 3.965 4.120 -0.000 0.000 0.256 73 V C 1.919 177.624 176.094 -0.648 0.000 1.082 73 V CA 1.096 62.997 62.300 -0.665 0.000 1.101 73 V CB -0.666 30.691 31.823 -0.777 0.000 0.693 73 V HN 0.558 nan 8.190 nan 0.000 0.479 74 I N 0.509 120.882 120.570 -0.328 0.000 2.277 74 I HA -0.110 4.060 4.170 -0.000 0.000 0.243 74 I C 2.726 178.751 176.117 -0.154 0.000 1.094 74 I CA 1.504 62.712 61.300 -0.153 0.000 1.393 74 I CB -0.299 37.678 38.000 -0.038 0.000 1.078 74 I HN 0.292 nan 8.210 nan 0.000 0.417 75 S N 0.738 116.350 115.700 -0.146 0.000 2.404 75 S HA -0.183 4.287 4.470 -0.000 0.000 0.216 75 S C 2.162 176.663 174.600 -0.166 0.000 1.039 75 S CA 1.482 59.615 58.200 -0.112 0.000 1.062 75 S CB -1.294 61.860 63.200 -0.076 0.000 1.046 75 S HN 0.601 nan 8.310 nan 0.000 0.415 76 G N 2.036 110.681 108.800 -0.257 0.000 2.843 76 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.232 76 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.232 76 G C 1.335 176.072 174.900 -0.273 0.000 1.186 76 G CA 1.642 46.539 45.100 -0.338 0.000 0.766 76 G HN 0.473 nan 8.290 nan 0.000 0.647 77 I N -0.031 120.237 120.570 -0.504 0.000 2.069 77 I HA -0.222 3.948 4.170 -0.000 0.000 0.237 77 I C 3.054 179.185 176.117 0.023 0.000 1.053 77 I CA 3.062 64.299 61.300 -0.105 0.000 1.311 77 I CB -0.453 37.528 38.000 -0.032 0.000 1.030 77 I HN 0.419 nan 8.210 nan 0.000 0.398 78 Y N -0.004 120.286 120.300 -0.016 0.000 2.224 78 Y HA -0.311 4.239 4.550 -0.000 0.000 0.289 78 Y C 2.096 178.009 175.900 0.021 0.000 1.146 78 Y CA 2.147 60.253 58.100 0.011 0.000 1.182 78 Y CB -1.694 36.765 38.460 -0.001 0.000 0.983 78 Y HN 0.558 nan 8.280 nan 0.000 0.524 79 D N -0.784 119.621 120.400 0.009 0.000 2.309 79 D HA -0.110 4.530 4.640 -0.000 0.000 0.212 79 D C 1.640 177.975 176.300 0.059 0.000 0.968 79 D CA 1.788 55.804 54.000 0.028 0.000 0.882 79 D CB -0.177 40.635 40.800 0.019 0.000 0.918 79 D HN 0.416 nan 8.370 nan 0.000 0.503 80 T N -1.021 113.586 114.554 0.089 0.000 3.037 80 T HA 0.015 4.365 4.350 -0.000 0.000 0.252 80 T C 1.614 176.363 174.700 0.082 0.000 1.073 80 T CA 0.171 62.336 62.100 0.108 0.000 1.091 80 T CB 0.008 68.986 68.868 0.184 0.000 0.935 80 T HN 0.062 nan 8.240 nan 0.000 0.488 81 Q N 1.289 121.133 119.800 0.074 0.000 2.230 81 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 81 Q C 2.266 178.291 176.000 0.042 0.000 0.963 81 Q CA 0.904 56.740 55.803 0.056 0.000 0.866 81 Q CB -0.029 28.741 28.738 0.052 0.000 0.931 81 Q HN 0.241 nan 8.270 nan 0.000 0.452 82 N N 0.062 118.785 118.700 0.039 0.000 2.109 82 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 82 N C 1.345 176.872 175.510 0.029 0.000 1.034 82 N CA 1.032 54.100 53.050 0.030 0.000 0.846 82 N CB 0.029 38.532 38.487 0.026 0.000 1.010 82 N HN 0.138 nan 8.380 nan 0.000 0.425 83 R N 1.003 121.523 120.500 0.033 0.000 2.200 83 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 83 R C 2.051 178.367 176.300 0.027 0.000 1.127 83 R CA 0.743 56.861 56.100 0.030 0.000 0.989 83 R CB 0.066 30.386 30.300 0.034 0.000 0.869 83 R HN 0.183 nan 8.270 nan 0.000 0.459 84 K N 1.272 121.690 120.400 0.030 0.000 1.969 84 K HA -0.206 4.114 4.320 -0.000 0.000 0.220 84 K C 1.921 178.533 176.600 0.020 0.000 1.040 84 K CA 1.856 58.159 56.287 0.026 0.000 0.981 84 K CB -0.199 32.319 32.500 0.030 0.000 0.746 84 K HN 0.188 nan 8.250 nan 0.000 0.444 85 Q N 0.364 120.176 119.800 0.020 0.000 2.152 85 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 85 Q C 0.904 176.912 176.000 0.015 0.000 0.985 85 Q CA 1.302 57.114 55.803 0.016 0.000 0.863 85 Q CB -0.070 28.677 28.738 0.015 0.000 0.904 85 Q HN 0.357 nan 8.270 nan 0.000 0.422 86 Q N 0.783 120.593 119.800 0.016 0.000 3.207 86 Q HA 0.210 4.550 4.340 -0.000 0.000 0.335 86 Q C -0.500 175.508 176.000 0.014 0.000 1.374 86 Q CA -0.536 55.276 55.803 0.015 0.000 1.023 86 Q CB 0.321 29.068 28.738 0.015 0.000 1.576 86 Q HN 0.338 nan 8.270 nan 0.000 0.515 87 G N 2.107 110.915 108.800 0.013 0.000 2.938 87 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.324 87 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.324 87 G C 0.470 175.377 174.900 0.012 0.000 0.220 87 G CA 0.403 45.510 45.100 0.011 0.000 1.222 87 G HN 0.758 nan 8.290 nan 0.000 0.274 88 N N -0.378 118.329 118.700 0.012 0.000 2.387 88 N HA -0.101 4.639 4.740 -0.000 0.000 0.292 88 N C -0.700 174.818 175.510 0.013 0.000 1.490 88 N CA 0.114 53.171 53.050 0.012 0.000 2.535 88 N CB -0.234 38.261 38.487 0.014 0.000 1.631 88 N HN 0.639 nan 8.380 nan 0.000 1.037 89 L N 1.290 122.522 121.223 0.014 0.000 2.549 89 L HA 0.723 5.063 4.340 -0.000 0.000 0.259 89 L C -0.943 175.935 176.870 0.014 0.000 0.934 89 L CA -0.365 54.483 54.840 0.014 0.000 0.865 89 L CB 1.555 43.626 42.059 0.020 0.000 1.352 89 L HN 0.064 nan 8.230 nan 0.000 0.410 90 A N 3.282 126.107 122.820 0.010 0.000 2.531 90 A HA 0.352 4.672 4.320 -0.000 0.000 0.236 90 A C 1.224 178.815 177.584 0.012 0.000 1.062 90 A CA 0.355 52.397 52.037 0.009 0.000 0.760 90 A CB 0.265 19.268 19.000 0.005 0.000 0.995 90 A HN 0.940 nan 8.150 nan 0.000 0.501 91 V N 2.151 122.072 119.914 0.012 0.000 2.546 91 V HA -0.238 3.882 4.120 -0.000 0.000 0.254 91 V C 1.851 177.953 176.094 0.013 0.000 1.076 91 V CA 2.508 64.816 62.300 0.014 0.000 1.087 91 V CB -1.094 30.735 31.823 0.011 0.000 0.674 91 V HN 0.946 nan 8.190 nan 0.000 0.470 92 D N 0.143 120.549 120.400 0.010 0.000 2.123 92 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 92 D C 1.836 178.142 176.300 0.009 0.000 0.976 92 D CA 1.228 55.233 54.000 0.009 0.000 0.831 92 D CB -0.091 40.712 40.800 0.005 0.000 0.974 92 D HN 0.470 nan 8.370 nan 0.000 0.469 93 D N -0.238 120.166 120.400 0.006 0.000 2.183 93 D HA 0.026 4.666 4.640 -0.000 0.000 0.205 93 D C 1.988 178.294 176.300 0.009 0.000 0.962 93 D CA 0.914 54.914 54.000 0.000 0.000 0.849 93 D CB -0.556 40.241 40.800 -0.004 0.000 0.978 93 D HN 0.147 nan 8.370 nan 0.000 0.488 94 A N 1.476 124.309 122.820 0.022 0.000 1.903 94 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 94 A C 2.186 179.797 177.584 0.046 0.000 1.191 94 A CA 2.353 54.414 52.037 0.039 0.000 0.638 94 A CB -0.906 18.119 19.000 0.040 0.000 0.823 94 A HN 0.252 nan 8.150 nan 0.000 0.451 95 A N -1.755 121.088 122.820 0.038 0.000 2.255 95 A HA 0.408 4.728 4.320 -0.000 0.000 0.206 95 A C 1.655 179.264 177.584 0.042 0.000 1.193 95 A CA 0.915 52.979 52.037 0.045 0.000 0.794 95 A CB -0.392 18.631 19.000 0.039 0.000 0.794 95 A HN 0.480 nan 8.150 nan 0.000 0.481 96 L N -1.652 119.588 121.223 0.027 0.000 2.663 96 L HA 0.233 4.573 4.340 -0.000 0.000 0.218 96 L C 1.895 178.764 176.870 -0.003 0.000 1.043 96 L CA 0.116 54.963 54.840 0.012 0.000 0.876 96 L CB -0.066 41.988 42.059 -0.009 0.000 1.263 96 L HN 0.241 nan 8.230 nan 0.000 0.486 97 I N -0.353 120.204 120.570 -0.021 0.000 2.546 97 I HA -0.158 4.012 4.170 -0.000 0.000 0.255 97 I C 2.234 178.337 176.117 -0.024 0.000 1.163 97 I CA 1.239 62.489 61.300 -0.083 0.000 1.457 97 I CB -0.616 37.339 38.000 -0.074 0.000 1.092 97 I HN 0.235 nan 8.210 nan 0.000 0.434 98 T N 1.029 115.636 114.554 0.088 0.000 2.857 98 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 98 T C 2.074 176.872 174.700 0.164 0.000 1.048 98 T CA 1.335 63.542 62.100 0.177 0.000 1.139 98 T CB 0.027 68.981 68.868 0.144 0.000 0.874 98 T HN 0.434 nan 8.240 nan 0.000 0.455 99 A N 0.666 123.553 122.820 0.111 0.000 1.902 99 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 99 A C 1.970 179.613 177.584 0.099 0.000 1.181 99 A CA 2.187 54.288 52.037 0.106 0.000 0.623 99 A CB -0.930 18.119 19.000 0.083 0.000 0.818 99 A HN 0.651 nan 8.150 nan 0.000 0.443 100 H N -1.985 117.057 119.070 -0.047 0.000 2.421 100 H HA -0.136 4.420 4.556 -0.000 0.000 0.298 100 H C 1.639 176.928 175.328 -0.066 0.000 1.087 100 H CA 2.052 58.032 56.048 -0.112 0.000 1.330 100 H CB -0.335 29.274 29.762 -0.255 0.000 1.388 100 H HN 0.651 nan 8.280 nan 0.000 0.526 101 Y N -0.890 119.359 120.300 -0.084 0.000 2.286 101 Y HA -0.157 4.393 4.550 0.000 0.000 0.293 101 Y C 2.669 178.495 175.900 -0.123 0.000 1.124 101 Y CA 0.502 58.483 58.100 -0.197 0.000 1.178 101 Y CB 0.186 38.586 38.460 -0.100 0.000 1.010 101 Y HN 0.261 nan 8.280 nan 0.000 0.536 102 Q N 0.634 120.585 119.800 0.252 0.000 2.135 102 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 102 Q C 2.029 178.163 176.000 0.222 0.000 0.981 102 Q CA 2.219 58.224 55.803 0.338 0.000 0.856 102 Q CB -0.378 28.500 28.738 0.233 0.000 0.902 102 Q HN 0.249 nan 8.270 nan 0.000 0.425 103 S N -0.163 115.580 115.700 0.072 0.000 2.402 103 S HA -0.050 4.420 4.470 -0.000 0.000 0.229 103 S C 1.736 176.333 174.600 -0.005 0.000 1.021 103 S CA 0.860 59.074 58.200 0.023 0.000 0.974 103 S CB -0.170 63.013 63.200 -0.028 0.000 0.800 103 S HN 0.375 nan 8.310 nan 0.000 0.484 104 R N -0.222 120.214 120.500 -0.108 0.000 2.189 104 R HA 0.085 4.425 4.340 -0.000 0.000 0.218 104 R C 1.521 177.833 176.300 0.019 0.000 1.074 104 R CA 0.733 56.768 56.100 -0.109 0.000 0.991 104 R CB -0.253 29.925 30.300 -0.203 0.000 0.883 104 R HN 0.427 nan 8.270 nan 0.000 0.457 105 F N -0.268 119.718 119.950 0.060 0.000 2.259 105 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 105 F C 2.830 178.872 175.800 0.403 0.000 1.088 105 F CA 1.546 59.624 58.000 0.131 0.000 1.358 105 F CB -0.197 38.717 39.000 -0.145 0.000 1.040 105 F HN 0.094 nan 8.300 nan 0.000 0.505 106 T N -2.826 111.974 114.554 0.410 0.000 2.985 106 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 106 T C 1.920 176.755 174.700 0.226 0.000 1.076 106 T CA 1.649 63.960 62.100 0.351 0.000 1.135 106 T CB -0.674 68.301 68.868 0.177 0.000 0.890 106 T HN 0.134 nan 8.240 nan 0.000 0.480 107 T N 3.320 117.939 114.554 0.108 0.000 2.624 107 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 107 T C -0.412 174.159 174.700 -0.216 0.000 1.041 107 T CA 1.964 64.045 62.100 -0.032 0.000 1.159 107 T CB -1.368 67.501 68.868 0.002 0.000 0.863 107 T HN 0.499 nan 8.240 nan 0.000 0.434 108 P HA -0.085 nan 4.420 nan 0.000 0.220 108 P C 0.786 177.915 177.300 -0.285 0.000 1.148 108 P CA 1.294 64.002 63.100 -0.654 0.000 0.803 108 P CB -0.230 30.904 31.700 -0.943 0.000 0.782 109 Y N -0.140 120.112 120.300 -0.080 0.000 2.263 109 Y HA -0.047 4.503 4.550 -0.000 0.000 0.292 109 Y C 2.669 178.512 175.900 -0.095 0.000 1.130 109 Y CA 0.826 58.888 58.100 -0.064 0.000 1.179 109 Y CB -1.374 37.060 38.460 -0.043 0.000 0.998 109 Y HN -0.195 nan 8.280 nan 0.000 0.532 110 L N -0.782 120.478 121.223 0.060 0.000 2.056 110 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 110 L C 2.177 179.062 176.870 0.027 0.000 1.078 110 L CA 1.259 56.103 54.840 0.008 0.000 0.749 110 L CB -0.563 41.493 42.059 -0.004 0.000 0.901 110 L HN 0.235 nan 8.230 nan 0.000 0.433 111 I N -0.493 120.075 120.570 -0.003 0.000 2.202 111 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 111 I C 2.481 178.604 176.117 0.009 0.000 1.091 111 I CA 1.034 62.339 61.300 0.009 0.000 1.368 111 I CB -0.106 37.895 38.000 0.002 0.000 1.058 111 I HN 0.200 nan 8.210 nan 0.000 0.410 112 L N 0.251 121.449 121.223 -0.043 0.000 2.017 112 L HA -0.293 4.047 4.340 -0.000 0.000 0.208 112 L C 2.633 179.443 176.870 -0.101 0.000 1.073 112 L CA 1.997 56.755 54.840 -0.137 0.000 0.745 112 L CB -1.022 40.810 42.059 -0.378 0.000 0.894 112 L HN 0.286 nan 8.230 nan 0.000 0.432 113 H N -0.455 118.516 119.070 -0.166 0.000 2.319 113 H HA -0.206 4.350 4.556 -0.000 0.000 0.297 113 H C 1.692 176.936 175.328 -0.140 0.000 1.097 113 H CA 2.205 58.148 56.048 -0.175 0.000 1.285 113 H CB 0.076 29.735 29.762 -0.170 0.000 1.368 113 H HN 0.434 nan 8.280 nan 0.000 0.495 114 D N -0.921 119.493 120.400 0.025 0.000 2.178 114 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 114 D C 2.136 178.394 176.300 -0.070 0.000 0.980 114 D CA 1.162 55.154 54.000 -0.014 0.000 0.842 114 D CB -0.324 40.495 40.800 0.031 0.000 0.948 114 D HN 0.556 nan 8.370 nan 0.000 0.472 115 H N 0.026 119.010 119.070 -0.143 0.000 2.372 115 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 115 H C 1.928 177.112 175.328 -0.239 0.000 1.065 115 H CA 2.470 58.429 56.048 -0.147 0.000 1.364 115 H CB -0.042 29.659 29.762 -0.102 0.000 1.406 115 H HN 0.103 nan 8.280 nan 0.000 0.521 116 T N -3.088 111.196 114.554 -0.449 0.000 3.054 116 T HA -0.049 4.301 4.350 -0.000 0.000 0.259 116 T C 2.316 176.338 174.700 -1.130 0.000 1.092 116 T CA 0.647 62.328 62.100 -0.699 0.000 1.121 116 T CB -1.074 67.518 68.868 -0.460 0.000 0.912 116 T HN 0.370 nan 8.240 nan 0.000 0.489 117 C N 3.128 121.915 119.300 -0.856 0.000 2.411 117 C HA -0.040 4.420 4.460 -0.000 0.000 0.279 117 C C 2.625 177.284 174.990 -0.552 0.000 1.288 117 C CA 1.548 60.106 59.018 -0.765 0.000 1.764 117 C CB -1.353 26.134 27.740 -0.421 0.000 1.974 117 C HN 0.785 nan 8.230 nan 0.000 0.498 118 T N -1.950 112.346 114.554 -0.431 0.000 3.366 118 T HA 0.332 4.682 4.350 -0.000 0.000 0.249 118 T C 0.854 175.399 174.700 -0.259 0.000 1.028 118 T CA 0.390 62.334 62.100 -0.259 0.000 0.938 118 T CB -0.275 68.480 68.868 -0.190 0.000 1.046 118 T HN 0.499 nan 8.240 nan 0.000 0.587 119 L N -1.861 119.136 121.223 -0.375 0.000 2.953 119 L HA 0.398 4.738 4.340 -0.000 0.000 0.258 119 L C 1.625 178.440 176.870 -0.092 0.000 1.100 119 L CA -0.092 54.591 54.840 -0.261 0.000 0.971 119 L CB -0.040 41.811 42.059 -0.347 0.000 1.474 119 L HN 0.226 nan 8.230 nan 0.000 0.540 120 F N 1.771 121.697 119.950 -0.039 0.000 2.269 120 F HA 0.011 4.538 4.527 -0.000 0.000 0.301 120 F C 1.823 177.622 175.800 -0.001 0.000 1.082 120 F CA 0.571 58.566 58.000 -0.009 0.000 1.360 120 F CB -0.432 38.562 39.000 -0.010 0.000 1.041 120 F HN 0.245 nan 8.300 nan 0.000 0.512 121 G N 0.183 109.072 108.800 0.148 0.000 2.894 121 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.247 121 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.247 121 G C 0.179 175.139 174.900 0.101 0.000 1.442 121 G CA -0.671 44.485 45.100 0.093 0.000 0.897 121 G HN 0.622 nan 8.290 nan 0.000 0.550 122 G N -1.748 107.091 108.800 0.066 0.000 2.857 122 G HA2 0.609 4.569 3.960 -0.000 0.000 0.217 122 G HA3 0.609 4.569 3.960 -0.000 0.000 0.217 122 G C 0.400 175.328 174.900 0.047 0.000 1.357 122 G CA 0.376 45.510 45.100 0.057 0.000 1.033 122 G HN 1.768 nan 8.290 nan 0.000 0.571 123 N N -0.554 118.168 118.700 0.037 0.000 2.699 123 N HA -0.180 4.560 4.740 -0.000 0.000 0.257 123 N C -0.087 175.442 175.510 0.032 0.000 1.077 123 N CA 0.880 53.948 53.050 0.030 0.000 0.702 123 N CB -0.995 37.507 38.487 0.025 0.000 0.886 123 N HN 0.549 nan 8.380 nan 0.000 0.549 124 S N 1.075 116.796 115.700 0.035 0.000 2.422 124 S HA 0.469 4.938 4.470 -0.000 0.000 0.283 124 S C -0.393 174.227 174.600 0.034 0.000 1.163 124 S CA -0.417 57.804 58.200 0.036 0.000 1.054 124 S CB 0.238 63.462 63.200 0.040 0.000 0.967 124 S HN 0.290 nan 8.310 nan 0.000 0.499 125 L N 5.104 126.347 121.223 0.033 0.000 2.555 125 L HA 0.368 4.707 4.340 -0.000 0.000 0.264 125 L C -0.515 176.376 176.870 0.036 0.000 0.972 125 L CA -0.383 54.477 54.840 0.032 0.000 0.876 125 L CB 1.320 43.395 42.059 0.026 0.000 1.216 125 L HN 0.630 nan 8.230 nan 0.000 0.415 126 Q N 2.822 122.650 119.800 0.046 0.000 2.436 126 Q HA 0.022 4.362 4.340 -0.000 0.000 0.292 126 Q C 0.777 176.801 176.000 0.040 0.000 1.229 126 Q CA 0.765 56.600 55.803 0.054 0.000 1.008 126 Q CB -0.072 28.710 28.738 0.073 0.000 1.220 126 Q HN 0.287 nan 8.270 nan 0.000 0.432 127 R N 1.446 121.964 120.500 0.031 0.000 2.359 127 R HA 0.121 4.461 4.340 -0.000 0.000 0.231 127 R C 1.161 177.472 176.300 0.019 0.000 0.913 127 R CA 0.344 56.458 56.100 0.023 0.000 1.075 127 R CB 0.279 30.590 30.300 0.018 0.000 1.087 127 R HN 0.928 nan 8.270 nan 0.000 0.515 128 G N 1.747 110.560 108.800 0.021 0.000 2.291 128 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.287 128 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.287 128 G C 0.368 175.273 174.900 0.008 0.000 0.998 128 G CA 1.495 46.604 45.100 0.015 0.000 0.728 128 G HN 0.481 nan 8.290 nan 0.000 0.519 129 T N -4.008 110.550 114.554 0.007 0.000 2.927 129 T HA 0.665 5.015 4.350 -0.000 0.000 0.286 129 T C -0.058 174.642 174.700 0.001 0.000 1.040 129 T CA -0.518 61.585 62.100 0.004 0.000 1.010 129 T CB 1.880 70.752 68.868 0.008 0.000 1.177 129 T HN 0.227 nan 8.240 nan 0.000 0.546 130 Q N 1.829 121.630 119.800 0.001 0.000 2.337 130 Q HA 0.306 4.646 4.340 -0.000 0.000 0.270 130 Q C -2.106 173.898 176.000 0.007 0.000 1.002 130 Q CA -1.509 54.294 55.803 -0.000 0.000 0.888 130 Q CB 0.491 29.230 28.738 0.001 0.000 1.222 130 Q HN 0.460 nan 8.270 nan 0.000 0.400 131 P HA 0.057 nan 4.420 nan 0.000 0.281 131 P C -0.463 176.853 177.300 0.026 0.000 1.249 131 P CA -0.339 62.770 63.100 0.015 0.000 0.810 131 P CB 0.868 32.574 31.700 0.010 0.000 1.008 132 D N 0.173 120.598 120.400 0.041 0.000 2.157 132 D HA -0.130 4.510 4.640 -0.000 0.000 0.191 132 D C 1.059 177.389 176.300 0.051 0.000 1.004 132 D CA 1.838 55.874 54.000 0.061 0.000 0.854 132 D CB -0.094 40.761 40.800 0.092 0.000 0.936 132 D HN 0.460 nan 8.370 nan 0.000 0.446 133 L N -4.872 116.376 121.223 0.041 0.000 2.510 133 L HA 0.686 5.026 4.340 -0.000 0.000 0.252 133 L C -1.025 175.854 176.870 0.015 0.000 1.091 133 L CA -0.819 54.037 54.840 0.027 0.000 0.888 133 L CB 2.446 44.524 42.059 0.032 0.000 1.507 133 L HN -0.411 nan 8.230 nan 0.000 0.407 134 T N 1.481 116.036 114.554 0.003 0.000 2.971 134 T HA 0.662 5.012 4.350 -0.000 0.000 0.304 134 T C -0.955 173.736 174.700 -0.016 0.000 1.038 134 T CA -0.348 61.746 62.100 -0.010 0.000 1.007 134 T CB 1.485 70.341 68.868 -0.019 0.000 1.055 134 T HN 0.562 nan 8.240 nan 0.000 0.451 135 L N 2.839 124.049 121.223 -0.022 0.000 2.298 135 L HA 0.643 4.983 4.340 -0.000 0.000 0.284 135 L C -0.413 176.401 176.870 -0.093 0.000 1.013 135 L CA -1.129 53.669 54.840 -0.069 0.000 0.824 135 L CB 1.407 43.447 42.059 -0.032 0.000 1.221 135 L HN 0.317 nan 8.230 nan 0.000 0.418 136 V N 3.697 123.586 119.914 -0.042 0.000 2.348 136 V HA 0.335 4.455 4.120 -0.000 0.000 0.270 136 V C -0.169 175.996 176.094 0.117 0.000 1.037 136 V CA -0.198 62.160 62.300 0.097 0.000 0.872 136 V CB 0.638 32.588 31.823 0.211 0.000 1.002 136 V HN 0.364 nan 8.190 nan 0.000 0.464 137 F N 2.401 122.476 119.950 0.208 0.000 2.408 137 F HA 0.334 4.861 4.527 0.000 0.000 0.344 137 F C 0.798 176.805 175.800 0.345 0.000 1.112 137 F CA -0.627 57.540 58.000 0.277 0.000 1.096 137 F CB 0.968 40.104 39.000 0.226 0.000 1.129 137 F HN 0.398 nan 8.300 nan 0.000 0.486 138 D N 5.456 126.156 120.400 0.500 0.000 2.402 138 D HA 0.214 4.854 4.640 -0.000 0.000 0.235 138 D C -0.061 176.524 176.300 0.475 0.000 1.226 138 D CA 0.296 54.574 54.000 0.464 0.000 0.918 138 D CB -0.019 41.018 40.800 0.396 0.000 1.043 138 D HN 0.602 nan 8.370 nan 0.000 0.506 139 R N 1.495 122.243 120.500 0.412 0.000 0.913 139 R HA -0.162 4.178 4.340 -0.000 0.000 0.433 139 R C -0.473 175.957 176.300 0.217 0.000 1.364 139 R CA -0.102 56.157 56.100 0.264 0.000 1.039 139 R CB -0.581 29.785 30.300 0.110 0.000 3.164 139 R HN 0.632 nan 8.270 nan 0.000 0.522 140 H N 4.064 123.095 119.070 -0.064 0.000 2.483 140 H HA 0.213 4.769 4.556 -0.000 0.000 0.338 140 H C -1.728 173.358 175.328 -0.403 0.000 1.152 140 H CA -2.026 53.806 56.048 -0.360 0.000 1.264 140 H CB 1.824 31.299 29.762 -0.479 0.000 1.510 140 H HN 0.225 nan 8.280 nan 0.000 0.530 141 P HA -0.227 nan 4.420 nan 0.000 0.218 141 P C 1.612 178.744 177.300 -0.280 0.000 1.150 141 P CA 0.969 63.713 63.100 -0.594 0.000 0.841 141 P CB 0.172 31.408 31.700 -0.772 0.000 0.784 142 V N -0.408 119.517 119.914 0.018 0.000 2.469 142 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 142 V C 2.104 178.195 176.094 -0.005 0.000 1.064 142 V CA 2.318 64.654 62.300 0.060 0.000 1.066 142 V CB -1.282 30.595 31.823 0.091 0.000 0.667 142 V HN 0.111 nan 8.190 nan 0.000 0.461 143 A N 0.063 122.884 122.820 0.002 0.000 1.902 143 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 143 A C 2.418 180.051 177.584 0.081 0.000 1.181 143 A CA 2.564 54.666 52.037 0.109 0.000 0.623 143 A CB -0.666 18.387 19.000 0.088 0.000 0.818 143 A HN 0.850 nan 8.150 nan 0.000 0.443 144 S N -1.898 113.755 115.700 -0.079 0.000 2.511 144 S HA 0.003 4.473 4.470 -0.000 0.000 0.214 144 S C 1.520 176.138 174.600 0.031 0.000 0.997 144 S CA 1.004 59.182 58.200 -0.036 0.000 0.908 144 S CB -0.336 62.868 63.200 0.007 0.000 0.803 144 S HN 0.737 nan 8.310 nan 0.000 0.504 145 T N -1.433 113.119 114.554 -0.004 0.000 3.015 145 T HA 0.316 4.666 4.350 -0.000 0.000 0.250 145 T C 1.365 176.067 174.700 0.003 0.000 1.057 145 T CA 0.508 62.610 62.100 0.002 0.000 1.066 145 T CB 0.046 68.897 68.868 -0.029 0.000 0.959 145 T HN 0.203 nan 8.240 nan 0.000 0.488 146 V N -0.112 119.796 119.914 -0.010 0.000 3.029 146 V HA 0.155 4.275 4.120 -0.000 0.000 0.230 146 V C 2.744 178.805 176.094 -0.054 0.000 1.254 146 V CA 0.260 62.542 62.300 -0.030 0.000 1.276 146 V CB -0.370 31.415 31.823 -0.064 0.000 1.080 146 V HN 0.495 nan 8.190 nan 0.000 0.495 147 C N 0.195 119.451 119.300 -0.073 0.000 2.489 147 C HA -0.009 4.451 4.460 -0.000 0.000 0.279 147 C C 2.576 177.504 174.990 -0.104 0.000 1.266 147 C CA 0.820 59.718 59.018 -0.200 0.000 1.707 147 C CB -0.945 26.520 27.740 -0.457 0.000 2.059 147 C HN 0.516 nan 8.230 nan 0.000 0.481 148 F N 1.389 121.283 119.950 -0.093 0.000 2.102 148 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 148 F C -0.140 175.639 175.800 -0.036 0.000 1.105 148 F CA 1.600 59.568 58.000 -0.053 0.000 1.239 148 F CB -2.239 36.709 39.000 -0.087 0.000 0.991 148 F HN 0.160 nan 8.300 nan 0.000 0.474 149 P HA -0.228 nan 4.420 nan 0.000 0.215 149 P C 1.559 178.887 177.300 0.047 0.000 1.157 149 P CA 2.446 65.598 63.100 0.087 0.000 0.874 149 P CB -0.237 31.501 31.700 0.065 0.000 0.790 150 A N -0.246 122.567 122.820 -0.011 0.000 1.940 150 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 150 A C 2.315 179.904 177.584 0.008 0.000 1.176 150 A CA 2.308 54.326 52.037 -0.031 0.000 0.631 150 A CB -1.623 17.306 19.000 -0.118 0.000 0.814 150 A HN 0.216 nan 8.150 nan 0.000 0.446 151 A N -0.490 122.286 122.820 -0.073 0.000 1.897 151 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 151 A C 2.227 179.785 177.584 -0.044 0.000 1.181 151 A CA 1.212 53.185 52.037 -0.106 0.000 0.620 151 A CB -0.422 18.451 19.000 -0.212 0.000 0.821 151 A HN 0.511 nan 8.150 nan 0.000 0.443 152 R N -1.831 118.676 120.500 0.010 0.000 2.120 152 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 152 R C 2.115 178.450 176.300 0.059 0.000 1.123 152 R CA 1.686 57.812 56.100 0.043 0.000 0.975 152 R CB -0.543 29.808 30.300 0.086 0.000 0.866 152 R HN 0.786 nan 8.270 nan 0.000 0.446 153 Y N 1.410 121.680 120.300 -0.051 0.000 2.220 153 Y HA -0.094 4.456 4.550 0.000 0.000 0.291 153 Y C 1.952 177.806 175.900 -0.078 0.000 1.129 153 Y CA 1.185 59.248 58.100 -0.062 0.000 1.161 153 Y CB -0.355 38.057 38.460 -0.080 0.000 0.997 153 Y HN -0.119 nan 8.280 nan 0.000 0.522 154 L N 0.142 121.227 121.223 -0.230 0.000 2.191 154 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 154 L C 1.957 178.666 176.870 -0.268 0.000 1.103 154 L CA 1.058 55.695 54.840 -0.339 0.000 0.769 154 L CB -0.441 41.518 42.059 -0.168 0.000 0.908 154 L HN 0.297 nan 8.230 nan 0.000 0.438 155 L N -0.510 120.613 121.223 -0.166 0.000 2.599 155 L HA 0.140 4.480 4.340 -0.000 0.000 0.230 155 L C 1.553 178.355 176.870 -0.113 0.000 1.141 155 L CA 0.538 55.309 54.840 -0.115 0.000 0.877 155 L CB -0.372 41.651 42.059 -0.060 0.000 1.009 155 L HN 0.425 nan 8.230 nan 0.000 0.447 156 G N -0.427 108.272 108.800 -0.167 0.000 2.162 156 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 156 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 156 G C 0.556 175.425 174.900 -0.051 0.000 0.976 156 G CA 0.477 45.499 45.100 -0.130 0.000 0.655 156 G HN 0.362 nan 8.290 nan 0.000 0.533 157 D N -0.473 119.914 120.400 -0.021 0.000 2.340 157 D HA 0.262 4.902 4.640 -0.000 0.000 0.220 157 D C 1.085 177.413 176.300 0.048 0.000 1.039 157 D CA 0.797 54.809 54.000 0.020 0.000 0.866 157 D CB 0.245 41.065 40.800 0.034 0.000 0.913 157 D HN 0.578 nan 8.370 nan 0.000 0.523 158 M N 0.134 119.772 119.600 0.062 0.000 2.414 158 M HA 0.131 4.611 4.480 -0.000 0.000 0.287 158 M C -1.151 175.250 176.300 0.169 0.000 1.181 158 M CA -0.459 54.904 55.300 0.106 0.000 0.933 158 M CB 2.084 34.758 32.600 0.122 0.000 1.732 158 M HN -0.127 nan 8.290 nan 0.000 0.486 159 S N 2.725 118.509 115.700 0.141 0.000 2.617 159 S HA 0.276 4.746 4.470 -0.000 0.000 0.269 159 S C 0.730 175.430 174.600 0.166 0.000 1.292 159 S CA -0.498 57.802 58.200 0.166 0.000 1.010 159 S CB 1.247 64.499 63.200 0.088 0.000 0.944 159 S HN 0.897 nan 8.310 nan 0.000 0.536 160 M N 2.335 122.024 119.600 0.148 0.000 2.279 160 M HA -0.010 4.470 4.480 -0.000 0.000 0.264 160 M C 1.973 178.216 176.300 -0.095 0.000 1.062 160 M CA 1.715 56.923 55.300 -0.152 0.000 1.099 160 M CB -1.306 31.236 32.600 -0.096 0.000 1.394 160 M HN 0.859 nan 8.290 nan 0.000 0.426 161 C N 0.231 119.526 119.300 -0.008 0.000 2.466 161 C HA 0.190 4.650 4.460 -0.000 0.000 0.278 161 C C 2.753 177.752 174.990 0.015 0.000 1.288 161 C CA 1.060 60.083 59.018 0.008 0.000 1.722 161 C CB -1.617 26.140 27.740 0.027 0.000 2.017 161 C HN 0.682 nan 8.230 nan 0.000 0.488 162 A N 0.653 123.488 122.820 0.025 0.000 1.908 162 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 162 A C 2.103 179.699 177.584 0.021 0.000 1.181 162 A CA 1.917 53.974 52.037 0.034 0.000 0.627 162 A CB -0.958 18.074 19.000 0.053 0.000 0.818 162 A HN 0.626 nan 8.150 nan 0.000 0.445 163 L N -0.541 120.673 121.223 -0.015 0.000 2.021 163 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 163 L C 2.465 179.337 176.870 0.004 0.000 1.074 163 L CA 2.245 57.058 54.840 -0.045 0.000 0.760 163 L CB -0.522 41.400 42.059 -0.229 0.000 0.889 163 L HN 0.377 nan 8.230 nan 0.000 0.433 164 M N -1.226 118.380 119.600 0.009 0.000 2.213 164 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 164 M C 2.260 178.571 176.300 0.018 0.000 1.062 164 M CA 1.563 56.877 55.300 0.023 0.000 1.105 164 M CB -1.355 31.261 32.600 0.026 0.000 1.385 164 M HN 0.451 nan 8.290 nan 0.000 0.417 165 A N -0.435 122.399 122.820 0.023 0.000 2.121 165 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 165 A C 2.116 179.714 177.584 0.024 0.000 1.154 165 A CA 1.159 53.211 52.037 0.026 0.000 0.679 165 A CB -0.340 18.679 19.000 0.032 0.000 0.795 165 A HN 0.501 nan 8.150 nan 0.000 0.458 166 M N -2.061 117.553 119.600 0.023 0.000 2.800 166 M HA 0.031 4.511 4.480 -0.000 0.000 0.257 166 M C 1.943 178.248 176.300 0.008 0.000 1.309 166 M CA 0.498 55.812 55.300 0.023 0.000 1.202 166 M CB -0.092 32.531 32.600 0.037 0.000 1.273 166 M HN 0.135 nan 8.290 nan 0.000 0.528 167 V N 1.474 121.393 119.914 0.009 0.000 2.278 167 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 167 V C 2.657 178.733 176.094 -0.030 0.000 1.062 167 V CA 2.353 64.647 62.300 -0.010 0.000 1.038 167 V CB -1.221 30.598 31.823 -0.006 0.000 0.646 167 V HN 0.555 nan 8.190 nan 0.000 0.447 168 A N 0.236 123.043 122.820 -0.022 0.000 2.076 168 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 168 A C 2.208 179.780 177.584 -0.019 0.000 1.160 168 A CA 2.243 54.269 52.037 -0.019 0.000 0.653 168 A CB -0.742 18.256 19.000 -0.003 0.000 0.801 168 A HN 0.697 nan 8.150 nan 0.000 0.455 169 T N -2.719 111.824 114.554 -0.018 0.000 3.163 169 T HA 0.374 4.724 4.350 -0.000 0.000 0.252 169 T C 0.395 175.064 174.700 -0.051 0.000 1.056 169 T CA -0.379 61.707 62.100 -0.024 0.000 0.947 169 T CB -0.397 68.467 68.868 -0.008 0.000 1.016 169 T HN 0.230 nan 8.240 nan 0.000 0.554 170 L N 3.715 124.902 121.223 -0.059 0.000 2.513 170 L HA 0.261 4.601 4.340 -0.000 0.000 0.272 170 L C -1.941 174.866 176.870 -0.106 0.000 1.187 170 L CA -1.517 53.266 54.840 -0.094 0.000 0.895 170 L CB 0.794 42.814 42.059 -0.064 0.000 1.147 170 L HN 0.161 nan 8.230 nan 0.000 0.483 171 P HA 0.090 nan 4.420 nan 0.000 0.275 171 P C -0.842 176.406 177.300 -0.086 0.000 1.228 171 P CA -0.541 62.461 63.100 -0.164 0.000 0.786 171 P CB 0.583 32.069 31.700 -0.357 0.000 0.927 172 R N 1.969 122.474 120.500 0.008 0.000 2.421 172 R HA 0.025 4.365 4.340 -0.000 0.000 0.305 172 R C 0.170 176.557 176.300 0.146 0.000 1.039 172 R CA -0.122 56.013 56.100 0.058 0.000 1.003 172 R CB 0.078 30.410 30.300 0.053 0.000 0.959 172 R HN 0.393 nan 8.270 nan 0.000 0.427 173 E N 5.882 126.173 120.200 0.153 0.000 2.360 173 E HA 0.157 4.507 4.350 -0.000 0.000 0.269 173 E C -2.256 174.446 176.600 0.171 0.000 1.022 173 E CA -1.756 54.786 56.400 0.236 0.000 0.887 173 E CB 0.908 30.722 29.700 0.190 0.000 0.990 173 E HN 0.382 nan 8.360 nan 0.000 0.426 174 P HA 0.091 nan 4.420 nan 0.000 0.279 174 P C -1.050 176.321 177.300 0.118 0.000 1.282 174 P CA -0.488 62.694 63.100 0.135 0.000 0.788 174 P CB 0.231 32.023 31.700 0.153 0.000 1.139 175 Q N -0.317 119.539 119.800 0.093 0.000 2.395 175 Q HA 0.332 4.672 4.340 -0.000 0.000 0.271 175 Q C 0.643 176.680 176.000 0.062 0.000 1.026 175 Q CA 0.163 56.009 55.803 0.072 0.000 0.900 175 Q CB -0.613 28.161 28.738 0.059 0.000 1.266 175 Q HN 0.816 nan 8.270 nan 0.000 0.430 176 G N 1.257 110.086 108.800 0.047 0.000 2.176 176 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.232 176 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.232 176 G C 0.333 175.237 174.900 0.007 0.000 0.986 176 G CA -0.411 44.701 45.100 0.021 0.000 0.643 176 G HN 1.062 nan 8.290 nan 0.000 0.522 177 G N 0.297 109.130 108.800 0.056 0.000 2.378 177 G HA2 0.468 4.428 3.960 -0.000 0.000 0.255 177 G HA3 0.468 4.428 3.960 -0.000 0.000 0.255 177 G C -0.198 174.795 174.900 0.155 0.000 1.270 177 G CA -0.189 44.991 45.100 0.133 0.000 0.876 177 G HN 0.362 nan 8.290 nan 0.000 0.521 178 N N 1.373 120.177 118.700 0.173 0.000 2.372 178 N HA 0.340 5.080 4.740 -0.000 0.000 0.285 178 N C -1.062 174.627 175.510 0.299 0.000 1.008 178 N CA -0.441 52.747 53.050 0.229 0.000 0.880 178 N CB 2.891 41.504 38.487 0.210 0.000 1.239 178 N HN 0.519 nan 8.380 nan 0.000 0.484 179 I N 1.212 121.946 120.570 0.274 0.000 2.433 179 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 179 I C -1.179 175.093 176.117 0.258 0.000 1.001 179 I CA -0.769 60.688 61.300 0.262 0.000 1.119 179 I CB 1.323 39.388 38.000 0.108 0.000 1.289 179 I HN 0.095 nan 8.210 nan 0.000 0.438 180 V N 7.966 128.023 119.914 0.238 0.000 2.313 180 V HA 0.271 4.391 4.120 -0.000 0.000 0.278 180 V C -0.012 176.167 176.094 0.141 0.000 1.017 180 V CA -0.679 61.746 62.300 0.209 0.000 0.823 180 V CB 1.104 33.020 31.823 0.155 0.000 1.010 180 V HN 0.510 nan 8.190 nan 0.000 0.443 181 V N 5.183 125.170 119.914 0.120 0.000 2.405 181 V HA 0.186 4.306 4.120 -0.000 0.000 0.264 181 V C 1.063 177.159 176.094 0.004 0.000 1.048 181 V CA -0.124 62.206 62.300 0.050 0.000 0.966 181 V CB 1.206 33.081 31.823 0.086 0.000 1.015 181 V HN 1.021 nan 8.190 nan 0.000 0.477 182 T N 2.457 116.978 114.554 -0.055 0.000 2.919 182 T HA 0.510 4.860 4.350 -0.000 0.000 0.302 182 T C 0.158 174.788 174.700 -0.118 0.000 1.031 182 T CA -0.349 61.712 62.100 -0.065 0.000 1.127 182 T CB 1.116 69.939 68.868 -0.074 0.000 0.952 182 T HN 0.801 nan 8.240 nan 0.000 0.540 183 T N 0.211 114.723 114.554 -0.069 0.000 2.887 183 T HA 0.767 5.117 4.350 -0.000 0.000 0.292 183 T C -1.143 173.527 174.700 -0.050 0.000 1.087 183 T CA -1.050 61.011 62.100 -0.066 0.000 1.009 183 T CB 1.782 70.672 68.868 0.036 0.000 1.203 183 T HN 0.749 nan 8.240 nan 0.000 0.518 184 L N 1.949 123.157 121.223 -0.024 0.000 2.643 184 L HA 0.437 4.777 4.340 -0.000 0.000 0.257 184 L C -0.980 175.930 176.870 0.067 0.000 0.922 184 L CA -0.518 54.318 54.840 -0.005 0.000 0.909 184 L CB 1.967 43.969 42.059 -0.094 0.000 1.424 184 L HN 1.084 nan 8.230 nan 0.000 0.422 185 N N 2.802 121.547 118.700 0.073 0.000 2.395 185 N HA 0.107 4.847 4.740 -0.000 0.000 0.246 185 N C 0.747 176.317 175.510 0.099 0.000 1.246 185 N CA -0.112 52.990 53.050 0.087 0.000 0.879 185 N CB 0.704 39.229 38.487 0.063 0.000 1.098 185 N HN 0.350 nan 8.380 nan 0.000 0.444 186 V N 0.883 120.851 119.914 0.090 0.000 2.343 186 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 186 V C 2.403 178.526 176.094 0.049 0.000 1.051 186 V CA 1.744 64.084 62.300 0.066 0.000 1.036 186 V CB -0.925 30.916 31.823 0.030 0.000 0.654 186 V HN 0.786 nan 8.190 nan 0.000 0.451 187 E N -0.160 120.064 120.200 0.041 0.000 2.035 187 E HA -0.321 4.029 4.350 -0.000 0.000 0.204 187 E C 2.293 178.921 176.600 0.048 0.000 1.025 187 E CA 2.052 58.472 56.400 0.033 0.000 0.835 187 E CB -0.133 29.584 29.700 0.029 0.000 0.764 187 E HN 0.551 nan 8.360 nan 0.000 0.457 188 E N 0.040 120.275 120.200 0.059 0.000 2.077 188 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 188 E C 1.883 178.543 176.600 0.100 0.000 0.989 188 E CA 1.678 58.114 56.400 0.061 0.000 0.800 188 E CB -0.477 29.249 29.700 0.044 0.000 0.746 188 E HN 0.452 nan 8.360 nan 0.000 0.452 189 H N -1.151 117.910 119.070 -0.014 0.000 2.319 189 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 189 H C 2.109 177.419 175.328 -0.031 0.000 1.092 189 H CA 1.389 57.418 56.048 -0.032 0.000 1.302 189 H CB -0.017 29.712 29.762 -0.055 0.000 1.373 189 H HN 0.192 nan 8.280 nan 0.000 0.497 190 I N 0.856 121.464 120.570 0.062 0.000 2.179 190 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 190 I C 3.068 179.208 176.117 0.038 0.000 1.088 190 I CA 1.770 63.063 61.300 -0.012 0.000 1.357 190 I CB -0.581 37.394 38.000 -0.041 0.000 1.051 190 I HN 0.342 nan 8.210 nan 0.000 0.409 191 R N 0.773 121.301 120.500 0.048 0.000 2.112 191 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 191 R C 2.250 178.583 176.300 0.055 0.000 1.137 191 R CA 2.245 58.371 56.100 0.043 0.000 0.944 191 R CB -1.738 28.584 30.300 0.038 0.000 0.857 191 R HN 0.426 nan 8.270 nan 0.000 0.435 192 R N 0.039 120.584 120.500 0.074 0.000 2.080 192 R HA -0.010 4.330 4.340 -0.000 0.000 0.236 192 R C 2.651 179.006 176.300 0.091 0.000 1.137 192 R CA 1.588 57.733 56.100 0.075 0.000 0.943 192 R CB -0.822 29.521 30.300 0.072 0.000 0.846 192 R HN 0.420 nan 8.270 nan 0.000 0.431 193 L N 0.563 121.857 121.223 0.118 0.000 2.089 193 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 193 L C 2.812 179.733 176.870 0.084 0.000 1.079 193 L CA 1.506 56.414 54.840 0.114 0.000 0.758 193 L CB -0.266 41.844 42.059 0.084 0.000 0.891 193 L HN 0.185 nan 8.230 nan 0.000 0.433 194 R N -1.336 119.200 120.500 0.060 0.000 2.200 194 R HA -0.065 4.275 4.340 -0.000 0.000 0.208 194 R C 2.130 178.458 176.300 0.047 0.000 1.033 194 R CA 1.261 57.389 56.100 0.048 0.000 1.000 194 R CB -0.050 30.271 30.300 0.034 0.000 0.906 194 R HN 0.356 nan 8.270 nan 0.000 0.462 195 T N 1.192 115.776 114.554 0.050 0.000 2.708 195 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 195 T C 1.331 176.059 174.700 0.047 0.000 1.037 195 T CA 1.480 63.607 62.100 0.044 0.000 1.146 195 T CB -0.041 68.853 68.868 0.043 0.000 0.865 195 T HN 0.406 nan 8.240 nan 0.000 0.435 196 R N 1.526 122.062 120.500 0.059 0.000 0.578 196 R HA 0.574 4.914 4.340 -0.000 0.000 0.048 196 R C 2.115 178.450 176.300 0.059 0.000 0.480 196 R CA 0.286 56.423 56.100 0.061 0.000 2.166 196 R CB -1.091 29.255 30.300 0.077 0.000 0.498 196 R HN 0.153 nan 8.270 nan 0.000 0.803 197 A N -0.093 122.767 122.820 0.068 0.000 4.905 197 A HA -0.294 4.026 4.320 -0.000 0.000 0.366 197 A C 1.051 178.661 177.584 0.045 0.000 1.613 197 A CA 4.335 56.408 52.037 0.060 0.000 0.721 197 A CB -2.156 16.884 19.000 0.067 0.000 1.500 197 A HN 1.800 nan 8.150 nan 0.000 0.431 198 R N -1.469 119.055 120.500 0.040 0.000 1.050 198 R HA 0.592 4.932 4.340 -0.000 0.000 0.427 198 R C 0.650 176.966 176.300 0.027 0.000 1.355 198 R CA 1.578 57.696 56.100 0.031 0.000 1.110 198 R CB -2.661 27.657 30.300 0.029 0.000 3.300 198 R HN 2.981 nan 8.270 nan 0.000 0.509 199 I N -0.796 119.788 120.570 0.023 0.000 6.681 199 I HA 0.390 4.560 4.170 -0.000 0.000 0.126 199 I C 1.472 177.600 176.117 0.019 0.000 1.829 199 I CA 2.002 63.313 61.300 0.019 0.000 2.038 199 I CB -2.179 35.832 38.000 0.018 0.000 3.527 199 I HN 3.008 nan 8.210 nan 0.000 0.169 200 G N 1.690 110.501 108.800 0.018 0.000 2.155 200 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.257 200 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.257 200 G C 0.045 174.956 174.900 0.019 0.000 0.983 200 G CA 0.617 45.727 45.100 0.017 0.000 0.676 200 G HN 2.083 nan 8.290 nan 0.000 0.528 201 E N 0.576 120.789 120.200 0.023 0.000 2.289 201 E HA 0.318 4.668 4.350 -0.000 0.000 0.278 201 E C 0.780 177.397 176.600 0.028 0.000 1.032 201 E CA -0.255 56.161 56.400 0.027 0.000 0.854 201 E CB 0.476 30.196 29.700 0.033 0.000 1.046 201 E HN 0.580 nan 8.360 nan 0.000 0.409 202 Q N 2.106 121.923 119.800 0.028 0.000 2.368 202 Q HA 0.163 4.503 4.340 -0.000 0.000 0.237 202 Q C 0.945 176.969 176.000 0.039 0.000 0.987 202 Q CA -0.055 55.764 55.803 0.028 0.000 0.896 202 Q CB 1.226 29.979 28.738 0.024 0.000 1.241 202 Q HN 0.617 nan 8.270 nan 0.000 0.485 203 I N -0.098 120.493 120.570 0.035 0.000 2.556 203 I HA -0.056 4.114 4.170 -0.000 0.000 0.251 203 I C -0.105 176.047 176.117 0.060 0.000 1.105 203 I CA 0.336 61.664 61.300 0.048 0.000 1.436 203 I CB 0.402 38.413 38.000 0.019 0.000 1.139 203 I HN 0.749 nan 8.210 nan 0.000 0.438 204 D N 0.521 120.941 120.400 0.034 0.000 3.118 204 D HA -0.126 4.514 4.640 -0.000 0.000 0.249 204 D C 0.654 176.960 176.300 0.009 0.000 1.031 204 D CA 0.051 54.072 54.000 0.036 0.000 0.905 204 D CB -0.782 40.061 40.800 0.072 0.000 1.006 204 D HN 0.053 nan 8.370 nan 0.000 0.425 205 I N 0.582 121.141 120.570 -0.019 0.000 2.264 205 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 205 I C 2.465 178.553 176.117 -0.049 0.000 1.111 205 I CA 1.907 63.175 61.300 -0.053 0.000 1.382 205 I CB -1.607 36.366 38.000 -0.045 0.000 1.060 205 I HN 0.416 nan 8.210 nan 0.000 0.418 206 T N 1.522 116.061 114.554 -0.025 0.000 2.652 206 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 206 T C 1.997 176.676 174.700 -0.035 0.000 1.039 206 T CA 1.385 63.470 62.100 -0.024 0.000 1.153 206 T CB -0.733 68.129 68.868 -0.011 0.000 0.863 206 T HN 0.226 nan 8.240 nan 0.000 0.428 207 L N 1.061 122.272 121.223 -0.020 0.000 1.989 207 L HA 0.030 4.370 4.340 -0.000 0.000 0.211 207 L C 2.328 179.156 176.870 -0.071 0.000 1.071 207 L CA 1.472 56.296 54.840 -0.026 0.000 0.749 207 L CB -0.806 41.279 42.059 0.043 0.000 0.890 207 L HN 0.245 nan 8.230 nan 0.000 0.431 208 I N -0.263 120.253 120.570 -0.090 0.000 2.185 208 I HA -0.388 3.782 4.170 -0.000 0.000 0.246 208 I C 2.556 178.577 176.117 -0.160 0.000 1.088 208 I CA 1.471 62.649 61.300 -0.203 0.000 1.347 208 I CB -0.570 37.248 38.000 -0.303 0.000 1.041 208 I HN 0.444 nan 8.210 nan 0.000 0.415 209 A N 0.056 122.810 122.820 -0.110 0.000 1.898 209 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 209 A C 2.362 179.910 177.584 -0.061 0.000 1.181 209 A CA 2.346 54.343 52.037 -0.066 0.000 0.620 209 A CB -1.025 17.950 19.000 -0.041 0.000 0.819 209 A HN 0.429 nan 8.150 nan 0.000 0.442 210 T N 0.332 114.834 114.554 -0.087 0.000 2.777 210 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 210 T C 1.842 176.451 174.700 -0.152 0.000 1.040 210 T CA 1.291 63.321 62.100 -0.116 0.000 1.141 210 T CB -0.392 68.404 68.868 -0.120 0.000 0.868 210 T HN 0.302 nan 8.240 nan 0.000 0.444 211 L N 0.427 121.549 121.223 -0.168 0.000 2.079 211 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 211 L C 2.971 179.800 176.870 -0.068 0.000 1.081 211 L CA 1.435 56.167 54.840 -0.180 0.000 0.752 211 L CB -0.370 41.544 42.059 -0.243 0.000 0.896 211 L HN 0.182 nan 8.230 nan 0.000 0.433 212 R N -0.552 119.891 120.500 -0.095 0.000 2.081 212 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 212 R C 2.059 178.285 176.300 -0.124 0.000 1.131 212 R CA 1.552 57.572 56.100 -0.133 0.000 0.960 212 R CB -0.385 29.875 30.300 -0.066 0.000 0.856 212 R HN 0.383 nan 8.270 nan 0.000 0.436 213 N N 0.107 118.798 118.700 -0.015 0.000 2.142 213 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 213 N C 1.816 177.215 175.510 -0.185 0.000 1.023 213 N CA 0.979 54.029 53.050 0.002 0.000 0.852 213 N CB -0.321 38.084 38.487 -0.136 0.000 0.998 213 N HN -0.023 nan 8.380 nan 0.000 0.424 214 V N 0.257 120.026 119.914 -0.242 0.000 2.332 214 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 214 V C 1.689 177.606 176.094 -0.294 0.000 1.055 214 V CA 1.481 63.597 62.300 -0.305 0.000 1.038 214 V CB -0.765 30.852 31.823 -0.343 0.000 0.651 214 V HN 0.277 nan 8.190 nan 0.000 0.450 215 Y N -1.066 119.107 120.300 -0.212 0.000 2.293 215 Y HA -0.091 4.459 4.550 0.000 0.000 0.291 215 Y C 2.199 178.015 175.900 -0.140 0.000 1.137 215 Y CA 1.480 59.460 58.100 -0.200 0.000 1.202 215 Y CB -0.518 37.788 38.460 -0.256 0.000 0.990 215 Y HN 0.159 nan 8.280 nan 0.000 0.537 216 F N -1.038 118.969 119.950 0.096 0.000 2.102 216 F HA -0.315 4.212 4.527 -0.000 0.000 0.298 216 F C 2.438 178.274 175.800 0.061 0.000 1.105 216 F CA 1.033 59.091 58.000 0.096 0.000 1.239 216 F CB -0.474 38.607 39.000 0.135 0.000 0.991 216 F HN -0.001 nan 8.300 nan 0.000 0.474 217 M N -0.402 119.294 119.600 0.159 0.000 2.144 217 M HA -0.256 4.224 4.480 -0.000 0.000 0.260 217 M C 2.204 178.512 176.300 0.013 0.000 1.067 217 M CA 1.539 56.868 55.300 0.048 0.000 1.095 217 M CB -0.434 32.084 32.600 -0.137 0.000 1.365 217 M HN 0.276 nan 8.290 nan 0.000 0.406 218 L N -0.359 120.839 121.223 -0.041 0.000 2.044 218 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 218 L C 2.172 179.037 176.870 -0.009 0.000 1.075 218 L CA 1.312 56.108 54.840 -0.073 0.000 0.747 218 L CB -0.452 41.512 42.059 -0.159 0.000 0.903 218 L HN -0.030 nan 8.230 nan 0.000 0.435 219 V N 0.842 120.784 119.914 0.047 0.000 2.282 219 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 219 V C 2.386 178.480 176.094 -0.000 0.000 1.057 219 V CA 2.142 64.441 62.300 -0.002 0.000 1.032 219 V CB -0.967 30.920 31.823 0.106 0.000 0.645 219 V HN 0.556 nan 8.190 nan 0.000 0.447 220 N N -0.207 118.589 118.700 0.159 0.000 2.166 220 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 220 N C 1.863 177.510 175.510 0.229 0.000 1.019 220 N CA 1.826 55.020 53.050 0.239 0.000 0.856 220 N CB -0.696 37.932 38.487 0.236 0.000 0.993 220 N HN 0.486 nan 8.380 nan 0.000 0.426 221 T N 0.583 115.217 114.554 0.132 0.000 2.643 221 T HA -0.104 4.246 4.350 -0.000 0.000 0.264 221 T C 2.201 177.055 174.700 0.256 0.000 1.045 221 T CA 1.241 63.436 62.100 0.159 0.000 1.155 221 T CB -0.572 68.278 68.868 -0.030 0.000 0.863 221 T HN 0.332 nan 8.240 nan 0.000 0.420 222 C N 0.995 120.359 119.300 0.107 0.000 2.425 222 C HA -0.070 4.389 4.460 -0.000 0.000 0.277 222 C C 2.609 177.669 174.990 0.117 0.000 1.280 222 C CA 0.157 59.219 59.018 0.073 0.000 1.744 222 C CB -1.415 26.292 27.740 -0.054 0.000 1.989 222 C HN 0.563 nan 8.230 nan 0.000 0.491 223 H N -0.008 119.132 119.070 0.117 0.000 2.252 223 H HA -0.194 4.362 4.556 -0.000 0.000 0.292 223 H C 2.072 177.501 175.328 0.168 0.000 1.082 223 H CA 2.155 58.269 56.048 0.110 0.000 1.229 223 H CB -1.236 28.597 29.762 0.119 0.000 1.353 223 H HN 0.508 nan 8.280 nan 0.000 0.488 224 F N 0.969 121.062 119.950 0.238 0.000 2.111 224 F HA -0.275 4.252 4.527 -0.000 0.000 0.300 224 F C 2.462 178.356 175.800 0.158 0.000 1.088 224 F CA 1.430 59.545 58.000 0.191 0.000 1.243 224 F CB -0.509 38.638 39.000 0.245 0.000 0.996 224 F HN 0.028 nan 8.300 nan 0.000 0.483 225 L N -0.760 120.623 121.223 0.268 0.000 2.084 225 L HA -0.109 4.231 4.340 -0.000 0.000 0.202 225 L C 2.708 179.605 176.870 0.045 0.000 1.074 225 L CA 1.011 55.937 54.840 0.144 0.000 0.757 225 L CB -0.654 41.556 42.059 0.251 0.000 0.918 225 L HN -0.020 nan 8.230 nan 0.000 0.444 226 R N -0.162 120.381 120.500 0.072 0.000 2.103 226 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 226 R C 2.383 178.685 176.300 0.004 0.000 1.142 226 R CA 1.667 57.790 56.100 0.038 0.000 0.960 226 R CB -0.496 29.833 30.300 0.050 0.000 0.858 226 R HN 0.273 nan 8.270 nan 0.000 0.439 227 S N -0.827 114.872 115.700 -0.002 0.000 2.407 227 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 227 S C 1.365 175.904 174.600 -0.103 0.000 1.036 227 S CA 1.447 59.613 58.200 -0.057 0.000 1.013 227 S CB -0.170 62.976 63.200 -0.090 0.000 0.820 227 S HN 0.749 nan 8.310 nan 0.000 0.476 228 G N 0.682 109.402 108.800 -0.132 0.000 2.135 228 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.183 228 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.183 228 G C -0.105 174.665 174.900 -0.217 0.000 1.004 228 G CA -0.398 44.623 45.100 -0.131 0.000 0.677 228 G HN 0.436 nan 8.290 nan 0.000 0.512 229 R N -0.332 119.925 120.500 -0.405 0.000 2.500 229 R HA 0.670 5.010 4.340 -0.000 0.000 0.277 229 R C 0.822 176.867 176.300 -0.425 0.000 1.026 229 R CA -0.040 55.704 56.100 -0.593 0.000 1.058 229 R CB 1.778 31.322 30.300 -1.260 0.000 1.078 229 R HN 0.583 nan 8.270 nan 0.000 0.509 230 V N -0.172 119.592 119.914 -0.249 0.000 3.093 230 V HA 0.323 4.443 4.120 -0.000 0.000 0.320 230 V C 1.218 177.320 176.094 0.013 0.000 1.093 230 V CA -0.826 61.390 62.300 -0.139 0.000 1.016 230 V CB 1.281 32.937 31.823 -0.280 0.000 1.096 230 V HN 1.090 nan 8.190 nan 0.000 0.452 231 W N 0.723 121.880 121.300 -0.237 0.000 2.465 231 W HA 0.004 4.664 4.660 -0.000 0.000 0.268 231 W C 1.660 178.086 176.519 -0.155 0.000 1.242 231 W CA 0.715 57.766 57.345 -0.491 0.000 1.248 231 W CB -0.586 28.086 29.460 -1.314 0.000 1.118 231 W HN 0.646 nan 8.180 nan 0.000 0.587 232 R N 0.955 120.954 120.500 -0.836 0.000 2.073 232 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 232 R C 0.221 176.468 176.300 -0.090 0.000 1.120 232 R CA 1.018 56.714 56.100 -0.673 0.000 0.967 232 R CB -0.661 29.085 30.300 -0.923 0.000 0.862 232 R HN -0.035 nan 8.270 nan 0.000 0.436 233 D N 0.878 121.252 120.400 -0.042 0.000 2.518 233 D HA -0.005 4.635 4.640 -0.000 0.000 0.270 233 D C 0.993 177.415 176.300 0.204 0.000 1.338 233 D CA 1.402 55.447 54.000 0.076 0.000 0.983 233 D CB 0.379 41.217 40.800 0.063 0.000 1.126 233 D HN 0.551 nan 8.370 nan 0.000 0.543 234 G N 2.456 111.360 108.800 0.173 0.000 2.157 234 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.239 234 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.239 234 G C 0.750 175.785 174.900 0.225 0.000 0.982 234 G CA 0.168 45.377 45.100 0.182 0.000 0.650 234 G HN 0.572 nan 8.290 nan 0.000 0.527 235 W N 1.010 122.353 121.300 0.072 0.000 2.452 235 W HA 0.099 4.759 4.660 0.000 0.000 0.313 235 W C 1.823 178.393 176.519 0.085 0.000 1.176 235 W CA 1.802 59.214 57.345 0.110 0.000 1.350 235 W CB -0.669 28.887 29.460 0.160 0.000 1.148 235 W HN 0.355 nan 8.180 nan 0.000 0.498 236 G N 0.460 109.438 108.800 0.296 0.000 2.807 236 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.207 236 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.207 236 G C 1.038 175.959 174.900 0.035 0.000 1.151 236 G CA 1.104 46.288 45.100 0.141 0.000 0.800 236 G HN 0.475 nan 8.290 nan 0.000 0.523 237 E N -0.605 119.605 120.200 0.018 0.000 2.606 237 E HA 0.421 4.771 4.350 -0.000 0.000 0.224 237 E C 0.703 177.286 176.600 -0.028 0.000 0.930 237 E CA -0.431 55.971 56.400 0.004 0.000 1.125 237 E CB 0.002 29.721 29.700 0.031 0.000 1.123 237 E HN 0.389 nan 8.360 nan 0.000 0.522 238 L N 1.383 122.563 121.223 -0.072 0.000 2.380 238 L HA 0.490 4.830 4.340 -0.000 0.000 0.273 238 L C -2.663 174.118 176.870 -0.149 0.000 1.138 238 L CA -1.670 53.107 54.840 -0.105 0.000 0.832 238 L CB 1.194 43.168 42.059 -0.141 0.000 1.124 238 L HN -0.162 nan 8.230 nan 0.000 0.454 239 P HA 0.044 nan 4.420 nan 0.000 0.262 239 P C -0.804 176.412 177.300 -0.140 0.000 1.199 239 P CA 0.003 63.051 63.100 -0.087 0.000 0.763 239 P CB 0.278 31.957 31.700 -0.035 0.000 0.790 240 T N 3.370 117.839 114.554 -0.142 0.000 2.778 240 T HA 0.038 4.388 4.350 -0.000 0.000 0.282 240 T C 0.492 175.106 174.700 -0.142 0.000 0.983 240 T CA 0.566 62.565 62.100 -0.169 0.000 1.193 240 T CB -0.448 68.353 68.868 -0.112 0.000 0.938 240 T HN 0.243 nan 8.240 nan 0.000 0.523 241 S N 2.990 118.558 115.700 -0.220 0.000 2.474 241 S HA 0.351 4.821 4.470 -0.000 0.000 0.276 241 S C 0.861 175.380 174.600 -0.134 0.000 1.227 241 S CA -1.018 57.039 58.200 -0.238 0.000 1.050 241 S CB 0.007 62.817 63.200 -0.650 0.000 0.939 241 S HN 0.975 nan 8.310 nan 0.000 0.490 242 C N 1.979 121.266 119.300 -0.022 0.000 3.614 242 C HA 0.662 5.122 4.460 -0.000 0.000 0.095 242 C C 2.312 177.305 174.990 0.005 0.000 2.706 242 C CA 0.147 59.158 59.018 -0.013 0.000 1.175 242 C CB -0.325 27.401 27.740 -0.022 0.000 2.332 242 C HN 0.684 nan 8.230 nan 0.000 0.505 243 G N 1.111 109.906 108.800 -0.009 0.000 2.552 243 G HA2 0.099 4.059 3.960 -0.000 0.000 0.216 243 G HA3 0.099 4.059 3.960 -0.000 0.000 0.216 243 G C 1.857 176.753 174.900 -0.007 0.000 1.240 243 G CA 2.543 47.623 45.100 -0.035 0.000 0.796 243 G HN 1.309 nan 8.290 nan 0.000 0.568 244 A N 0.072 122.940 122.820 0.079 0.000 1.884 244 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 244 A C 2.273 179.921 177.584 0.106 0.000 1.197 244 A CA 2.185 54.294 52.037 0.120 0.000 0.637 244 A CB -1.083 17.974 19.000 0.094 0.000 0.827 244 A HN 0.620 nan 8.150 nan 0.000 0.450 245 Y N 0.759 121.056 120.300 -0.005 0.000 2.193 245 Y HA -0.280 4.270 4.550 0.000 0.000 0.285 245 Y C 2.274 178.161 175.900 -0.022 0.000 1.166 245 Y CA 2.443 60.549 58.100 0.009 0.000 1.181 245 Y CB -0.146 38.312 38.460 -0.003 0.000 0.976 245 Y HN 0.334 nan 8.280 nan 0.000 0.520 246 K N -1.231 119.177 120.400 0.013 0.000 2.062 246 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 246 K C 1.917 178.390 176.600 -0.212 0.000 1.051 246 K CA 1.267 57.457 56.287 -0.163 0.000 0.941 246 K CB -0.354 31.976 32.500 -0.283 0.000 0.719 246 K HN 0.404 nan 8.250 nan 0.000 0.440 247 H N 1.008 120.034 119.070 -0.073 0.000 2.352 247 H HA -0.134 4.422 4.556 0.000 0.000 0.299 247 H C 2.234 177.517 175.328 -0.075 0.000 1.097 247 H CA 1.868 57.876 56.048 -0.068 0.000 1.311 247 H CB -0.085 29.650 29.762 -0.045 0.000 1.377 247 H HN 0.258 nan 8.280 nan 0.000 0.504 248 R N 1.033 121.551 120.500 0.030 0.000 2.115 248 R HA 0.047 4.387 4.340 -0.000 0.000 0.230 248 R C 2.343 178.664 176.300 0.034 0.000 1.111 248 R CA 1.174 57.278 56.100 0.007 0.000 0.976 248 R CB -0.315 29.968 30.300 -0.028 0.000 0.870 248 R HN 0.150 nan 8.270 nan 0.000 0.445 249 A N 0.956 123.707 122.820 -0.116 0.000 2.019 249 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 249 A C 2.136 179.649 177.584 -0.119 0.000 1.164 249 A CA 1.736 53.652 52.037 -0.202 0.000 0.644 249 A CB -0.744 18.020 19.000 -0.393 0.000 0.805 249 A HN 0.669 nan 8.150 nan 0.000 0.449 250 T N -2.056 112.458 114.554 -0.066 0.000 3.086 250 T HA 0.154 4.504 4.350 -0.000 0.000 0.250 250 T C 0.732 175.431 174.700 -0.002 0.000 1.074 250 T CA 0.300 62.375 62.100 -0.041 0.000 0.988 250 T CB -0.317 68.533 68.868 -0.030 0.000 0.988 250 T HN 0.654 nan 8.240 nan 0.000 0.530 251 Q N 1.271 121.086 119.800 0.024 0.000 2.261 251 Q HA 0.480 4.820 4.340 -0.000 0.000 0.252 251 Q C -0.220 175.809 176.000 0.049 0.000 0.915 251 Q CA -0.917 54.904 55.803 0.029 0.000 0.915 251 Q CB 0.846 29.598 28.738 0.023 0.000 1.204 251 Q HN 0.266 nan 8.270 nan 0.000 0.421 252 M N 4.322 123.942 119.600 0.033 0.000 2.238 252 M HA 0.016 4.496 4.480 -0.000 0.000 0.350 252 M C -0.528 175.813 176.300 0.068 0.000 1.321 252 M CA 1.009 56.338 55.300 0.047 0.000 1.097 252 M CB 0.128 32.741 32.600 0.022 0.000 1.713 252 M HN 0.897 nan 8.290 nan 0.000 0.455 253 D N 2.113 122.585 120.400 0.119 0.000 2.983 253 D HA -0.256 4.384 4.640 -0.000 0.000 0.225 253 D C 0.877 177.213 176.300 0.060 0.000 1.174 253 D CA 1.031 55.097 54.000 0.110 0.000 0.831 253 D CB -1.641 39.195 40.800 0.060 0.000 1.104 253 D HN 0.802 nan 8.370 nan 0.000 0.421 254 A N -0.925 121.960 122.820 0.109 0.000 2.024 254 A HA 0.048 4.367 4.320 -0.000 0.000 0.220 254 A C 0.746 178.253 177.584 -0.128 0.000 1.164 254 A CA 1.017 53.068 52.037 0.024 0.000 0.643 254 A CB 0.001 19.073 19.000 0.121 0.000 0.806 254 A HN 0.222 nan 8.150 nan 0.000 0.451 255 F N -1.333 118.589 119.950 -0.045 0.000 2.563 255 F HA 0.537 5.064 4.527 -0.000 0.000 0.316 255 F C 0.254 175.833 175.800 -0.368 0.000 1.076 255 F CA -0.759 57.193 58.000 -0.081 0.000 0.921 255 F CB 1.872 40.906 39.000 0.057 0.000 1.209 255 F HN 0.360 nan 8.300 nan 0.000 0.462 256 Q N -0.358 119.222 119.800 -0.366 0.000 2.693 256 Q HA 0.422 4.762 4.340 -0.000 0.000 0.306 256 Q C -1.478 174.220 176.000 -0.503 0.000 0.969 256 Q CA -1.271 53.958 55.803 -0.956 0.000 0.757 256 Q CB 2.105 30.522 28.738 -0.534 0.000 1.494 256 Q HN 0.613 nan 8.270 nan 0.000 0.459 257 E N 1.031 120.995 120.200 -0.393 0.000 2.166 257 E HA 0.176 4.526 4.350 -0.000 0.000 0.279 257 E C -0.937 175.679 176.600 0.026 0.000 1.095 257 E CA -0.343 56.080 56.400 0.040 0.000 0.888 257 E CB 0.596 30.405 29.700 0.182 0.000 1.041 257 E HN 0.263 nan 8.360 nan 0.000 0.414 258 R N 2.823 123.372 120.500 0.082 0.000 2.410 258 R HA 0.149 4.489 4.340 -0.000 0.000 0.288 258 R C 0.780 177.113 176.300 0.056 0.000 1.051 258 R CA -0.296 55.837 56.100 0.055 0.000 1.021 258 R CB 1.269 31.613 30.300 0.072 0.000 1.032 258 R HN 0.455 nan 8.270 nan 0.000 0.481 259 V N 0.665 120.585 119.914 0.009 0.000 2.307 259 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 259 V C 0.302 176.370 176.094 -0.043 0.000 1.045 259 V CA 1.731 64.009 62.300 -0.035 0.000 1.024 259 V CB -0.002 31.808 31.823 -0.022 0.000 0.651 259 V HN 0.664 nan 8.190 nan 0.000 0.449 260 S N 1.094 116.799 115.700 0.007 0.000 2.130 260 S HA 0.363 4.833 4.470 -0.000 0.000 0.165 260 S C -2.463 172.194 174.600 0.096 0.000 1.677 260 S CA -0.814 57.408 58.200 0.036 0.000 1.227 260 S CB 0.883 64.098 63.200 0.025 0.000 1.115 260 S HN 0.394 nan 8.310 nan 0.000 0.452 261 P HA 0.241 nan 4.420 nan 0.000 0.271 261 P C -0.300 177.184 177.300 0.306 0.000 1.216 261 P CA -0.070 63.159 63.100 0.214 0.000 0.776 261 P CB 0.935 32.804 31.700 0.282 0.000 0.881 262 E N 0.666 121.002 120.200 0.226 0.000 2.299 262 E HA 0.170 4.520 4.350 -0.000 0.000 0.260 262 E C 0.864 177.494 176.600 0.050 0.000 0.944 262 E CA -1.018 55.532 56.400 0.249 0.000 0.815 262 E CB 0.994 30.796 29.700 0.170 0.000 1.252 262 E HN 0.120 nan 8.360 nan 0.000 0.418 263 L N 1.696 122.909 121.223 -0.016 0.000 2.034 263 L HA -0.201 4.139 4.340 -0.000 0.000 0.217 263 L C 2.001 178.881 176.870 0.018 0.000 1.077 263 L CA 2.717 57.470 54.840 -0.145 0.000 0.769 263 L CB -1.073 41.035 42.059 0.083 0.000 0.890 263 L HN 0.844 nan 8.230 nan 0.000 0.435 264 G N -1.413 107.431 108.800 0.074 0.000 2.475 264 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 264 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 264 G C 1.279 176.291 174.900 0.188 0.000 1.125 264 G CA 1.001 46.173 45.100 0.120 0.000 0.755 264 G HN 0.509 nan 8.290 nan 0.000 0.565 265 D N 0.032 120.518 120.400 0.143 0.000 2.355 265 D HA 0.021 4.661 4.640 -0.000 0.000 0.218 265 D C 1.698 178.142 176.300 0.240 0.000 1.004 265 D CA 1.002 55.132 54.000 0.216 0.000 0.880 265 D CB 0.205 41.096 40.800 0.152 0.000 0.911 265 D HN 0.465 nan 8.370 nan 0.000 0.528 266 T N -2.683 111.954 114.554 0.137 0.000 2.923 266 T HA 0.340 4.690 4.350 -0.000 0.000 0.281 266 T C 1.547 176.273 174.700 0.042 0.000 0.995 266 T CA -0.737 61.401 62.100 0.062 0.000 0.985 266 T CB 1.286 70.141 68.868 -0.021 0.000 1.114 266 T HN -0.168 nan 8.240 nan 0.000 0.548 267 L N -0.386 120.761 121.223 -0.127 0.000 2.353 267 L HA 0.043 4.383 4.340 -0.000 0.000 0.220 267 L C 2.078 178.905 176.870 -0.071 0.000 1.133 267 L CA 0.978 55.713 54.840 -0.175 0.000 0.798 267 L CB -0.586 41.296 42.059 -0.295 0.000 0.922 267 L HN 0.614 nan 8.230 nan 0.000 0.445 268 F N -0.250 119.816 119.950 0.193 0.000 2.234 268 F HA -0.141 4.386 4.527 0.000 0.000 0.299 268 F C 2.581 178.565 175.800 0.307 0.000 1.087 268 F CA 0.875 59.066 58.000 0.320 0.000 1.340 268 F CB -0.958 38.220 39.000 0.296 0.000 1.031 268 F HN 0.022 nan 8.300 nan 0.000 0.500 269 A N 0.910 123.903 122.820 0.288 0.000 1.948 269 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 269 A C 2.086 179.499 177.584 -0.285 0.000 1.177 269 A CA 2.044 54.101 52.037 0.034 0.000 0.636 269 A CB -1.255 17.806 19.000 0.103 0.000 0.815 269 A HN 0.476 nan 8.150 nan 0.000 0.449 270 L N -4.439 116.614 121.223 -0.282 0.000 2.465 270 L HA 0.209 4.549 4.340 -0.000 0.000 0.224 270 L C 1.458 178.047 176.870 -0.469 0.000 1.145 270 L CA 1.335 55.862 54.840 -0.521 0.000 0.834 270 L CB -0.958 40.956 42.059 -0.240 0.000 0.944 270 L HN 0.142 nan 8.230 nan 0.000 0.451 271 F N 0.108 120.008 119.950 -0.083 0.000 2.765 271 F HA 0.259 4.786 4.527 0.000 0.000 0.302 271 F C 1.423 177.239 175.800 0.027 0.000 1.111 271 F CA -0.041 57.939 58.000 -0.034 0.000 1.359 271 F CB -0.203 38.801 39.000 0.008 0.000 1.097 271 F HN -0.016 nan 8.300 nan 0.000 0.577 272 K N 1.776 122.167 120.400 -0.015 0.000 2.187 272 K HA 0.195 4.515 4.320 -0.000 0.000 0.242 272 K C -0.674 175.830 176.600 -0.160 0.000 1.179 272 K CA 0.045 56.213 56.287 -0.198 0.000 1.097 272 K CB -0.343 31.732 32.500 -0.709 0.000 1.634 272 K HN 0.023 nan 8.250 nan 0.000 0.335 273 T N -0.104 114.416 114.554 -0.057 0.000 2.893 273 T HA 0.064 4.414 4.350 -0.000 0.000 0.291 273 T C 0.912 175.602 174.700 -0.017 0.000 1.028 273 T CA -0.830 61.241 62.100 -0.049 0.000 0.995 273 T CB 1.866 70.722 68.868 -0.020 0.000 1.051 273 T HN 0.420 nan 8.240 nan 0.000 0.470 274 Q N 0.987 120.779 119.800 -0.013 0.000 2.182 274 Q HA -0.310 4.030 4.340 -0.000 0.000 0.213 274 Q C 1.696 177.700 176.000 0.007 0.000 1.000 274 Q CA 2.311 58.116 55.803 0.003 0.000 0.889 274 Q CB -0.176 28.563 28.738 0.002 0.000 0.932 274 Q HN 0.802 nan 8.270 nan 0.000 0.415 275 E N -0.499 119.700 120.200 -0.002 0.000 2.208 275 E HA -0.208 4.142 4.350 -0.000 0.000 0.202 275 E C 1.236 177.810 176.600 -0.043 0.000 1.014 275 E CA 1.438 57.831 56.400 -0.011 0.000 0.819 275 E CB -0.007 29.684 29.700 -0.014 0.000 0.735 275 E HN 0.432 nan 8.360 nan 0.000 0.469 276 L N -0.139 121.042 121.223 -0.070 0.000 2.959 276 L HA 0.263 4.603 4.340 -0.000 0.000 0.259 276 L C -0.283 176.637 176.870 0.083 0.000 1.185 276 L CA -0.339 54.410 54.840 -0.151 0.000 0.998 276 L CB 0.361 42.171 42.059 -0.415 0.000 1.337 276 L HN -0.074 nan 8.230 nan 0.000 0.555 277 L N -1.019 120.255 121.223 0.085 0.000 2.313 277 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 277 L C -0.040 176.880 176.870 0.083 0.000 1.010 277 L CA -1.003 53.903 54.840 0.109 0.000 0.814 277 L CB 0.795 42.911 42.059 0.096 0.000 1.304 277 L HN -0.023 nan 8.230 nan 0.000 0.441 278 D N -1.638 118.806 120.400 0.073 0.000 2.469 278 D HA 0.044 4.684 4.640 -0.000 0.000 0.278 278 D C 0.215 176.539 176.300 0.039 0.000 1.231 278 D CA -0.419 53.610 54.000 0.048 0.000 1.075 278 D CB 0.291 41.112 40.800 0.034 0.000 1.121 278 D HN 0.440 nan 8.370 nan 0.000 0.571 279 D N -1.202 119.215 120.400 0.028 0.000 2.371 279 D HA -0.040 4.600 4.640 -0.000 0.000 0.221 279 D C 1.329 177.643 176.300 0.024 0.000 0.986 279 D CA 0.437 54.450 54.000 0.023 0.000 0.899 279 D CB 0.295 41.105 40.800 0.017 0.000 0.902 279 D HN 0.290 nan 8.370 nan 0.000 0.530 280 R N -0.535 119.984 120.500 0.030 0.000 2.362 280 R HA 0.138 4.478 4.340 -0.000 0.000 0.227 280 R C 1.130 177.455 176.300 0.043 0.000 0.905 280 R CA 0.404 56.523 56.100 0.033 0.000 1.067 280 R CB 0.884 31.204 30.300 0.033 0.000 1.078 280 R HN 0.094 nan 8.270 nan 0.000 0.516 281 G N 1.180 110.009 108.800 0.049 0.000 2.143 281 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.249 281 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.249 281 G C 0.080 175.042 174.900 0.103 0.000 0.981 281 G CA 0.124 45.259 45.100 0.059 0.000 0.665 281 G HN 0.157 nan 8.290 nan 0.000 0.528 282 V N 1.678 121.657 119.914 0.108 0.000 2.406 282 V HA 0.475 4.595 4.120 -0.000 0.000 0.272 282 V C 1.231 177.424 176.094 0.165 0.000 1.043 282 V CA -0.551 61.838 62.300 0.148 0.000 0.915 282 V CB 1.492 33.374 31.823 0.099 0.000 0.988 282 V HN 0.471 nan 8.190 nan 0.000 0.466 283 I N 6.128 126.853 120.570 0.257 0.000 2.906 283 I HA -0.021 4.149 4.170 -0.000 0.000 0.302 283 I C 0.278 176.467 176.117 0.120 0.000 1.220 283 I CA 0.281 61.721 61.300 0.234 0.000 1.441 283 I CB 0.268 38.433 38.000 0.274 0.000 1.336 283 I HN 0.485 nan 8.210 nan 0.000 0.565 284 L N 7.931 129.228 121.223 0.123 0.000 2.483 284 L HA 0.054 4.394 4.340 -0.000 0.000 0.276 284 L C 1.503 178.262 176.870 -0.185 0.000 1.213 284 L CA -0.324 54.491 54.840 -0.041 0.000 0.843 284 L CB 0.247 42.239 42.059 -0.111 0.000 1.107 284 L HN 0.697 nan 8.230 nan 0.000 0.487 285 E N 1.706 121.716 120.200 -0.316 0.000 2.110 285 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 285 E C 1.945 177.972 176.600 -0.954 0.000 0.988 285 E CA 0.903 56.990 56.400 -0.522 0.000 0.804 285 E CB 0.029 29.419 29.700 -0.515 0.000 0.745 285 E HN 0.585 nan 8.360 nan 0.000 0.458 286 V N 1.437 120.795 119.914 -0.926 0.000 2.490 286 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 286 V C 2.027 177.870 176.094 -0.417 0.000 1.061 286 V CA 1.805 63.619 62.300 -0.810 0.000 1.064 286 V CB -0.371 31.100 31.823 -0.586 0.000 0.670 286 V HN 0.302 nan 8.190 nan 0.000 0.461 287 H N 0.024 118.947 119.070 -0.244 0.000 2.428 287 H HA 0.126 4.682 4.556 0.000 0.000 0.296 287 H C 2.307 177.482 175.328 -0.256 0.000 1.062 287 H CA 1.314 57.248 56.048 -0.189 0.000 1.350 287 H CB -0.576 29.104 29.762 -0.136 0.000 1.403 287 H HN 0.544 nan 8.280 nan 0.000 0.533 288 A N 0.948 123.689 122.820 -0.131 0.000 1.930 288 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 288 A C 1.955 179.602 177.584 0.105 0.000 1.175 288 A CA 1.008 52.994 52.037 -0.085 0.000 0.627 288 A CB -0.774 18.303 19.000 0.130 0.000 0.815 288 A HN 0.309 nan 8.150 nan 0.000 0.443 289 W N -0.190 121.082 121.300 -0.047 0.000 2.355 289 W HA -0.082 4.577 4.660 -0.000 0.000 0.309 289 W C 2.821 179.285 176.519 -0.091 0.000 1.206 289 W CA 0.782 58.103 57.345 -0.040 0.000 1.284 289 W CB -1.316 28.118 29.460 -0.043 0.000 1.145 289 W HN 0.423 nan 8.180 nan 0.000 0.502 290 A N -0.025 122.854 122.820 0.098 0.000 1.933 290 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 290 A C 2.188 179.658 177.584 -0.191 0.000 1.175 290 A CA 1.575 53.584 52.037 -0.046 0.000 0.628 290 A CB -1.029 17.921 19.000 -0.083 0.000 0.814 290 A HN 0.248 nan 8.150 nan 0.000 0.444 291 L N -0.555 120.459 121.223 -0.349 0.000 2.046 291 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 291 L C 2.144 178.863 176.870 -0.252 0.000 1.077 291 L CA 1.521 56.001 54.840 -0.600 0.000 0.747 291 L CB -0.645 40.552 42.059 -1.437 0.000 0.896 291 L HN 0.362 nan 8.230 nan 0.000 0.432 292 D N 0.134 120.555 120.400 0.035 0.000 2.084 292 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 292 D C 2.196 178.562 176.300 0.110 0.000 0.990 292 D CA 1.504 55.632 54.000 0.213 0.000 0.826 292 D CB -0.151 40.789 40.800 0.234 0.000 0.971 292 D HN 0.304 nan 8.370 nan 0.000 0.453 293 A N 1.260 124.108 122.820 0.047 0.000 1.869 293 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 293 A C 2.312 179.916 177.584 0.032 0.000 1.203 293 A CA 1.910 53.959 52.037 0.020 0.000 0.638 293 A CB -1.140 17.855 19.000 -0.007 0.000 0.831 293 A HN 0.293 nan 8.150 nan 0.000 0.450 294 L N -0.864 120.365 121.223 0.009 0.000 2.013 294 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 294 L C 2.604 179.549 176.870 0.124 0.000 1.073 294 L CA 2.735 57.586 54.840 0.018 0.000 0.753 294 L CB -0.306 41.715 42.059 -0.063 0.000 0.890 294 L HN 0.580 nan 8.230 nan 0.000 0.432 295 M N -1.494 118.260 119.600 0.257 0.000 2.202 295 M HA -0.229 4.251 4.480 -0.000 0.000 0.262 295 M C 1.969 178.388 176.300 0.199 0.000 1.063 295 M CA 1.658 57.171 55.300 0.355 0.000 1.097 295 M CB -0.108 32.732 32.600 0.400 0.000 1.382 295 M HN 0.386 nan 8.290 nan 0.000 0.413 296 L N 0.352 121.653 121.223 0.129 0.000 2.044 296 L HA -0.145 4.194 4.340 -0.000 0.000 0.205 296 L C 2.101 179.010 176.870 0.066 0.000 1.075 296 L CA 1.847 56.736 54.840 0.082 0.000 0.747 296 L CB -0.880 41.211 42.059 0.052 0.000 0.903 296 L HN 0.311 nan 8.230 nan 0.000 0.435 297 K N -0.101 120.332 120.400 0.055 0.000 2.057 297 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 297 K C 1.716 178.339 176.600 0.037 0.000 1.049 297 K CA 0.971 57.283 56.287 0.042 0.000 0.931 297 K CB -0.243 32.271 32.500 0.024 0.000 0.714 297 K HN 0.224 nan 8.250 nan 0.000 0.440 298 L N 1.170 122.420 121.223 0.045 0.000 2.821 298 L HA -0.022 4.318 4.340 -0.000 0.000 0.254 298 L C 1.769 178.672 176.870 0.056 0.000 1.151 298 L CA 0.326 55.185 54.840 0.033 0.000 0.937 298 L CB -0.256 41.836 42.059 0.055 0.000 1.141 298 L HN 0.169 nan 8.230 nan 0.000 0.425 299 R N -0.453 120.080 120.500 0.056 0.000 2.344 299 R HA 0.123 4.463 4.340 -0.000 0.000 0.209 299 R C 1.079 177.402 176.300 0.038 0.000 0.886 299 R CA 0.085 56.218 56.100 0.055 0.000 1.040 299 R CB 0.406 30.743 30.300 0.062 0.000 1.114 299 R HN 0.480 nan 8.270 nan 0.000 0.547 300 N N 0.846 119.569 118.700 0.037 0.000 2.336 300 N HA 0.070 4.810 4.740 -0.000 0.000 0.189 300 N C -0.128 175.402 175.510 0.034 0.000 1.113 300 N CA 0.286 53.362 53.050 0.043 0.000 0.858 300 N CB 0.698 39.223 38.487 0.064 0.000 0.970 300 N HN 0.029 nan 8.380 nan 0.000 0.471 301 L N 1.355 122.577 121.223 -0.001 0.000 2.257 301 L HA 0.243 4.583 4.340 -0.000 0.000 0.290 301 L C 0.388 177.244 176.870 -0.023 0.000 1.044 301 L CA -0.452 54.374 54.840 -0.023 0.000 0.810 301 L CB 0.953 42.938 42.059 -0.123 0.000 1.193 301 L HN -0.015 nan 8.230 nan 0.000 0.425 302 N N 2.514 121.221 118.700 0.012 0.000 2.420 302 N HA 0.231 4.971 4.740 -0.000 0.000 0.262 302 N C -0.885 174.553 175.510 -0.120 0.000 1.144 302 N CA -0.334 52.691 53.050 -0.043 0.000 0.952 302 N CB 1.247 39.797 38.487 0.105 0.000 1.081 302 N HN 0.341 nan 8.380 nan 0.000 0.480 303 V N 5.243 124.948 119.914 -0.349 0.000 2.532 303 V HA 0.627 4.747 4.120 -0.000 0.000 0.295 303 V C -1.130 174.559 176.094 -0.676 0.000 1.041 303 V CA -0.149 61.953 62.300 -0.331 0.000 0.926 303 V CB 0.665 32.305 31.823 -0.306 0.000 0.992 303 V HN 0.575 nan 8.190 nan 0.000 0.457 304 F N 3.158 123.114 119.950 0.011 0.000 2.631 304 F HA 0.644 5.171 4.527 0.000 0.000 0.308 304 F C 0.022 175.854 175.800 0.053 0.000 1.097 304 F CA -0.542 57.487 58.000 0.050 0.000 0.952 304 F CB 2.363 41.398 39.000 0.058 0.000 1.307 304 F HN 0.529 nan 8.300 nan 0.000 0.450 305 S N 1.297 117.165 115.700 0.279 0.000 2.532 305 S HA 0.967 5.437 4.470 -0.000 0.000 0.301 305 S C -1.061 173.637 174.600 0.164 0.000 1.083 305 S CA -0.539 57.775 58.200 0.191 0.000 1.025 305 S CB 1.905 65.217 63.200 0.186 0.000 1.056 305 S HN 1.119 nan 8.310 nan 0.000 0.494 306 A N 1.738 124.621 122.820 0.106 0.000 2.422 306 A HA 0.683 5.003 4.320 -0.000 0.000 0.302 306 A C -1.151 176.458 177.584 0.043 0.000 1.041 306 A CA -0.684 51.394 52.037 0.069 0.000 0.708 306 A CB 1.472 20.500 19.000 0.047 0.000 1.257 306 A HN 0.916 nan 8.150 nan 0.000 0.414 307 D N 2.244 122.667 120.400 0.038 0.000 2.192 307 D HA 0.511 5.151 4.640 -0.000 0.000 0.246 307 D C -0.581 175.722 176.300 0.005 0.000 1.042 307 D CA -0.278 53.737 54.000 0.025 0.000 0.847 307 D CB 1.289 42.113 40.800 0.040 0.000 1.186 307 D HN 0.457 nan 8.370 nan 0.000 0.461 308 L N 3.262 124.478 121.223 -0.012 0.000 3.168 308 L HA 0.121 4.461 4.340 -0.000 0.000 0.277 308 L C 1.651 178.510 176.870 -0.018 0.000 1.308 308 L CA -0.368 54.459 54.840 -0.022 0.000 0.976 308 L CB 0.344 42.377 42.059 -0.043 0.000 1.383 308 L HN 0.296 nan 8.230 nan 0.000 0.572 309 S N -1.362 114.335 115.700 -0.004 0.000 2.470 309 S HA 0.069 4.539 4.470 -0.000 0.000 0.225 309 S C 1.315 175.917 174.600 0.002 0.000 1.006 309 S CA 0.316 58.517 58.200 0.003 0.000 0.934 309 S CB -0.056 63.152 63.200 0.013 0.000 0.778 309 S HN 0.403 nan 8.310 nan 0.000 0.517 310 G N 1.948 110.749 108.800 0.000 0.000 2.590 310 G HA2 0.382 4.342 3.960 -0.000 0.000 0.276 310 G HA3 0.382 4.342 3.960 -0.000 0.000 0.276 310 G C 0.210 175.107 174.900 -0.005 0.000 1.337 310 G CA 0.173 45.272 45.100 -0.001 0.000 1.030 310 G HN 0.558 nan 8.290 nan 0.000 0.534 311 T N -2.118 112.433 114.554 -0.006 0.000 2.874 311 T HA 0.398 4.748 4.350 -0.000 0.000 0.281 311 T C -1.493 173.199 174.700 -0.014 0.000 0.994 311 T CA -1.172 60.923 62.100 -0.008 0.000 1.015 311 T CB 1.742 70.606 68.868 -0.006 0.000 1.028 311 T HN 0.156 nan 8.240 nan 0.000 0.523 312 P HA -0.192 nan 4.420 nan 0.000 0.216 312 P C 1.823 179.105 177.300 -0.029 0.000 1.167 312 P CA 1.236 64.321 63.100 -0.025 0.000 0.914 312 P CB -0.002 31.683 31.700 -0.025 0.000 0.793 313 R N -0.186 120.299 120.500 -0.025 0.000 2.096 313 R HA -0.221 4.119 4.340 -0.000 0.000 0.240 313 R C 2.372 178.659 176.300 -0.022 0.000 1.139 313 R CA 2.008 58.093 56.100 -0.025 0.000 0.952 313 R CB -0.636 29.652 30.300 -0.020 0.000 0.854 313 R HN 0.334 nan 8.270 nan 0.000 0.436 314 Q N -0.431 119.359 119.800 -0.017 0.000 2.061 314 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 314 Q C 2.466 178.456 176.000 -0.016 0.000 0.984 314 Q CA 1.792 57.587 55.803 -0.013 0.000 0.846 314 Q CB -0.448 28.285 28.738 -0.008 0.000 0.902 314 Q HN 0.469 nan 8.270 nan 0.000 0.421 315 C N 0.793 120.082 119.300 -0.019 0.000 2.413 315 C HA -0.149 4.311 4.460 -0.000 0.000 0.276 315 C C 3.006 177.980 174.990 -0.028 0.000 1.236 315 C CA 0.870 59.875 59.018 -0.021 0.000 1.735 315 C CB -1.306 26.418 27.740 -0.026 0.000 2.031 315 C HN 0.652 nan 8.230 nan 0.000 0.474 316 A N 0.258 123.056 122.820 -0.036 0.000 1.933 316 A HA 0.070 4.390 4.320 -0.000 0.000 0.218 316 A C 2.321 179.881 177.584 -0.039 0.000 1.175 316 A CA 2.076 54.086 52.037 -0.045 0.000 0.628 316 A CB -0.746 18.222 19.000 -0.053 0.000 0.814 316 A HN 0.598 nan 8.150 nan 0.000 0.444 317 A N -0.684 122.117 122.820 -0.031 0.000 1.929 317 A HA 0.117 4.437 4.320 -0.000 0.000 0.216 317 A C 2.189 179.757 177.584 -0.027 0.000 1.176 317 A CA 1.452 53.473 52.037 -0.028 0.000 0.628 317 A CB -0.744 18.244 19.000 -0.021 0.000 0.816 317 A HN 0.332 nan 8.150 nan 0.000 0.444 318 V N -0.221 119.680 119.914 -0.022 0.000 2.261 318 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 318 V C 2.570 178.646 176.094 -0.030 0.000 1.047 318 V CA 2.102 64.392 62.300 -0.017 0.000 1.015 318 V CB -0.885 30.935 31.823 -0.005 0.000 0.642 318 V HN 0.361 nan 8.190 nan 0.000 0.446 319 V N -0.449 119.445 119.914 -0.033 0.000 2.332 319 V HA -0.238 3.881 4.120 -0.000 0.000 0.248 319 V C 2.598 178.645 176.094 -0.078 0.000 1.055 319 V CA 1.941 64.211 62.300 -0.050 0.000 1.038 319 V CB -0.604 31.199 31.823 -0.034 0.000 0.651 319 V HN 0.556 nan 8.190 nan 0.000 0.450 320 E N 0.751 120.915 120.200 -0.061 0.000 2.051 320 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 320 E C 2.510 179.067 176.600 -0.071 0.000 0.991 320 E CA 1.777 58.139 56.400 -0.063 0.000 0.799 320 E CB -0.283 29.390 29.700 -0.046 0.000 0.748 320 E HN 0.749 nan 8.360 nan 0.000 0.449 321 S N 0.644 116.309 115.700 -0.059 0.000 2.465 321 S HA -0.123 4.347 4.470 -0.000 0.000 0.241 321 S C 2.138 176.690 174.600 -0.080 0.000 1.000 321 S CA 0.738 58.907 58.200 -0.053 0.000 0.964 321 S CB -0.611 62.570 63.200 -0.032 0.000 0.763 321 S HN 0.218 nan 8.310 nan 0.000 0.512 322 L N 0.103 121.246 121.223 -0.134 0.000 2.201 322 L HA 0.029 4.369 4.340 -0.000 0.000 0.212 322 L C 2.484 179.204 176.870 -0.251 0.000 1.105 322 L CA 0.589 55.282 54.840 -0.245 0.000 0.775 322 L CB -0.801 40.989 42.059 -0.448 0.000 0.913 322 L HN 0.258 nan 8.230 nan 0.000 0.440 323 L N 0.204 121.322 121.223 -0.174 0.000 2.064 323 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 323 L C -0.156 176.663 176.870 -0.084 0.000 1.077 323 L CA 1.976 56.737 54.840 -0.131 0.000 0.766 323 L CB -1.474 40.536 42.059 -0.081 0.000 0.890 323 L HN 0.200 nan 8.230 nan 0.000 0.435 324 P HA -0.223 nan 4.420 nan 0.000 0.218 324 P C 1.613 178.916 177.300 0.006 0.000 1.152 324 P CA 1.602 64.691 63.100 -0.018 0.000 0.857 324 P CB -0.012 31.682 31.700 -0.010 0.000 0.787 325 L N -3.675 117.542 121.223 -0.011 0.000 2.446 325 L HA 0.071 4.411 4.340 -0.000 0.000 0.219 325 L C 1.610 178.576 176.870 0.161 0.000 1.116 325 L CA 0.497 55.397 54.840 0.098 0.000 0.844 325 L CB -0.495 41.671 42.059 0.179 0.000 0.970 325 L HN -0.005 nan 8.230 nan 0.000 0.457 326 M N -0.848 118.759 119.600 0.010 0.000 2.283 326 M HA 0.225 4.705 4.480 -0.000 0.000 0.314 326 M C 0.362 176.714 176.300 0.087 0.000 1.153 326 M CA -0.132 55.210 55.300 0.070 0.000 1.084 326 M CB 1.345 33.909 32.600 -0.061 0.000 1.468 326 M HN 0.052 nan 8.290 nan 0.000 0.474 327 S N 0.269 116.030 115.700 0.101 0.000 2.549 327 S HA 0.754 5.224 4.470 -0.000 0.000 0.297 327 S C -0.740 173.879 174.600 0.032 0.000 1.115 327 S CA -0.993 57.247 58.200 0.067 0.000 1.059 327 S CB 1.350 64.595 63.200 0.075 0.000 1.046 327 S HN 0.647 nan 8.310 nan 0.000 0.506 328 S N 0.854 116.569 115.700 0.025 0.000 2.536 328 S HA 0.825 5.295 4.470 -0.000 0.000 0.298 328 S C -0.252 174.360 174.600 0.019 0.000 1.083 328 S CA -0.905 57.302 58.200 0.013 0.000 0.995 328 S CB 1.350 64.559 63.200 0.015 0.000 1.058 328 S HN 0.979 nan 8.310 nan 0.000 0.488 329 T N -0.451 114.115 114.554 0.019 0.000 2.940 329 T HA 0.688 5.038 4.350 -0.000 0.000 0.288 329 T C -0.485 174.243 174.700 0.047 0.000 1.033 329 T CA -0.997 61.127 62.100 0.039 0.000 1.033 329 T CB 0.527 69.430 68.868 0.058 0.000 1.079 329 T HN 0.561 nan 8.240 nan 0.000 0.496 330 L N 2.326 123.577 121.223 0.048 0.000 2.265 330 L HA 0.574 4.914 4.340 -0.000 0.000 0.289 330 L C 0.536 177.440 176.870 0.058 0.000 1.033 330 L CA -0.599 54.266 54.840 0.043 0.000 0.814 330 L CB 1.462 43.536 42.059 0.025 0.000 1.203 330 L HN 0.846 nan 8.230 nan 0.000 0.423 331 S N 1.490 117.231 115.700 0.069 0.000 2.766 331 S HA 0.549 5.019 4.470 -0.000 0.000 0.307 331 S C -1.031 173.615 174.600 0.077 0.000 1.121 331 S CA -0.755 57.491 58.200 0.076 0.000 0.980 331 S CB 1.690 64.947 63.200 0.096 0.000 1.159 331 S HN 0.708 nan 8.310 nan 0.000 0.546 332 D N -0.048 120.403 120.400 0.084 0.000 2.326 332 D HA 0.253 4.893 4.640 -0.000 0.000 0.251 332 D C 0.760 177.165 176.300 0.175 0.000 1.023 332 D CA -0.749 53.328 54.000 0.128 0.000 0.966 332 D CB 0.048 40.914 40.800 0.109 0.000 1.156 332 D HN 0.383 nan 8.370 nan 0.000 0.494 333 F N 0.635 120.650 119.950 0.107 0.000 2.126 333 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 333 F C 1.270 177.106 175.800 0.059 0.000 1.096 333 F CA 1.843 59.903 58.000 0.101 0.000 1.255 333 F CB -0.157 38.908 39.000 0.110 0.000 0.997 333 F HN 0.305 nan 8.300 nan 0.000 0.479 334 D N -0.779 119.680 120.400 0.100 0.000 2.219 334 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 334 D C 2.383 178.645 176.300 -0.064 0.000 0.970 334 D CA 1.417 55.411 54.000 -0.009 0.000 0.851 334 D CB -0.235 40.606 40.800 0.069 0.000 0.943 334 D HN 0.221 nan 8.370 nan 0.000 0.488 335 S N 0.072 115.753 115.700 -0.032 0.000 2.362 335 S HA -0.029 4.441 4.470 -0.000 0.000 0.221 335 S C 2.140 176.705 174.600 -0.059 0.000 1.032 335 S CA 0.760 58.934 58.200 -0.044 0.000 0.973 335 S CB -0.288 62.901 63.200 -0.019 0.000 0.849 335 S HN 0.346 nan 8.310 nan 0.000 0.465 336 A N 1.576 124.357 122.820 -0.065 0.000 1.917 336 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 336 A C 2.274 179.771 177.584 -0.146 0.000 1.182 336 A CA 2.033 54.025 52.037 -0.074 0.000 0.633 336 A CB -0.911 18.046 19.000 -0.071 0.000 0.819 336 A HN 0.442 nan 8.150 nan 0.000 0.448 337 S N -0.700 114.832 115.700 -0.280 0.000 2.453 337 S HA 0.121 4.591 4.470 -0.000 0.000 0.231 337 S C 2.052 176.579 174.600 -0.121 0.000 1.005 337 S CA 0.848 58.881 58.200 -0.278 0.000 0.949 337 S CB -0.218 62.722 63.200 -0.433 0.000 0.774 337 S HN 0.781 nan 8.310 nan 0.000 0.510 338 A N 0.821 123.596 122.820 -0.076 0.000 2.072 338 A HA 0.232 4.552 4.320 -0.000 0.000 0.216 338 A C 1.929 179.541 177.584 0.046 0.000 1.156 338 A CA 0.495 52.527 52.037 -0.008 0.000 0.701 338 A CB -0.359 18.630 19.000 -0.018 0.000 0.816 338 A HN 0.432 nan 8.150 nan 0.000 0.458 339 L N -0.833 120.411 121.223 0.035 0.000 2.109 339 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 339 L C 2.532 179.467 176.870 0.109 0.000 1.086 339 L CA 1.581 56.502 54.840 0.135 0.000 0.760 339 L CB -0.327 41.825 42.059 0.154 0.000 0.910 339 L HN 0.519 nan 8.230 nan 0.000 0.437 340 E N 0.218 120.424 120.200 0.010 0.000 2.077 340 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 340 E C 2.359 178.943 176.600 -0.027 0.000 0.989 340 E CA 1.127 57.503 56.400 -0.040 0.000 0.800 340 E CB 0.156 29.817 29.700 -0.064 0.000 0.746 340 E HN 0.380 nan 8.360 nan 0.000 0.452 341 R N 0.128 120.633 120.500 0.009 0.000 2.070 341 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 341 R C 2.540 178.888 176.300 0.079 0.000 1.138 341 R CA 1.048 57.167 56.100 0.031 0.000 0.936 341 R CB -0.612 29.712 30.300 0.040 0.000 0.839 341 R HN 0.148 nan 8.270 nan 0.000 0.429 342 A N 1.737 124.661 122.820 0.173 0.000 1.915 342 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 342 A C 2.449 180.222 177.584 0.315 0.000 1.198 342 A CA 2.351 54.575 52.037 0.311 0.000 0.647 342 A CB -0.852 18.438 19.000 0.482 0.000 0.825 342 A HN 0.484 nan 8.150 nan 0.000 0.456 343 A N -0.471 122.381 122.820 0.053 0.000 1.898 343 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 343 A C 2.219 179.690 177.584 -0.188 0.000 1.181 343 A CA 1.865 53.611 52.037 -0.485 0.000 0.620 343 A CB -0.496 17.989 19.000 -0.859 0.000 0.819 343 A HN 0.664 nan 8.150 nan 0.000 0.442 344 R N -0.743 119.702 120.500 -0.093 0.000 2.073 344 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 344 R C 2.082 178.378 176.300 -0.006 0.000 1.134 344 R CA 2.308 58.377 56.100 -0.052 0.000 0.952 344 R CB -0.977 29.300 30.300 -0.039 0.000 0.850 344 R HN 0.375 nan 8.270 nan 0.000 0.433 345 T N 0.520 115.098 114.554 0.040 0.000 2.652 345 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 345 T C 1.393 176.146 174.700 0.088 0.000 1.039 345 T CA 1.734 63.866 62.100 0.054 0.000 1.153 345 T CB -0.440 68.470 68.868 0.071 0.000 0.863 345 T HN 0.303 nan 8.240 nan 0.000 0.428 346 F N 2.066 122.016 119.950 -0.001 0.000 2.120 346 F HA -0.188 4.339 4.527 0.000 0.000 0.300 346 F C 2.496 178.266 175.800 -0.048 0.000 1.095 346 F CA 1.172 59.181 58.000 0.015 0.000 1.249 346 F CB -0.140 38.960 39.000 0.166 0.000 0.995 346 F HN 0.134 nan 8.300 nan 0.000 0.480 347 N N 0.320 119.023 118.700 0.005 0.000 2.142 347 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 347 N C 1.930 177.367 175.510 -0.121 0.000 1.023 347 N CA 1.226 54.220 53.050 -0.093 0.000 0.852 347 N CB -0.391 38.051 38.487 -0.074 0.000 0.998 347 N HN 0.385 nan 8.380 nan 0.000 0.424 348 A N 1.887 124.653 122.820 -0.089 0.000 1.828 348 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 348 A C 1.837 179.345 177.584 -0.127 0.000 1.203 348 A CA 1.410 53.394 52.037 -0.088 0.000 0.614 348 A CB -0.834 18.130 19.000 -0.061 0.000 0.844 348 A HN 0.361 nan 8.150 nan 0.000 0.445 349 E N -0.691 119.425 120.200 -0.140 0.000 2.396 349 E HA -0.147 4.203 4.350 -0.000 0.000 0.200 349 E C 1.214 177.668 176.600 -0.244 0.000 1.023 349 E CA 0.918 57.216 56.400 -0.169 0.000 0.857 349 E CB -0.190 29.427 29.700 -0.139 0.000 0.775 349 E HN 0.549 nan 8.360 nan 0.000 0.525 350 M N -0.445 118.965 119.600 -0.315 0.000 2.308 350 M HA 0.153 4.632 4.480 -0.000 0.000 0.269 350 M C 1.202 177.360 176.300 -0.237 0.000 1.040 350 M CA 0.081 55.159 55.300 -0.370 0.000 1.024 350 M CB 0.376 32.575 32.600 -0.669 0.000 1.465 350 M HN -0.078 nan 8.290 nan 0.000 0.517 351 G N 1.110 109.810 108.800 -0.167 0.000 2.647 351 G HA2 0.387 4.347 3.960 -0.000 0.000 0.271 351 G HA3 0.387 4.347 3.960 -0.000 0.000 0.271 351 G C 0.287 175.144 174.900 -0.071 0.000 1.300 351 G CA -0.116 44.923 45.100 -0.100 0.000 0.997 351 G HN 0.214 nan 8.290 nan 0.000 0.533 352 V N 0.000 119.891 119.914 -0.039 0.000 2.409 352 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 352 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 352 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 352 V HN 0.000 nan 8.190 nan 0.000 0.556