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 1jje_1_B DATA FIRST_RESID 1 DATA SEQUENCE AESLPDLKIE KLDEGVYVHT SFEEVNGWGV VPKHGLVVLV NAEAYLIDTP DATA SEQUENCE FTAKDTEKLV TWFVERGYKI KGSISSHFHS DSTGGIEWLN SRSIPTYASE DATA SEQUENCE LTNELLKKDG KVQATNSFSG VNYWLVKNKI EVFYPGPGHT PDNVVVWLPE DATA SEQUENCE RKILFGGCFI KPYGLGNLGD ANIEAWPKSA KLLKSKYGKA KLVVPSHSEV DATA SEQUENCE GDASLLKLTL EQAVKGLNES K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 E N 0.569 120.761 120.200 -0.013 0.000 2.539 2 E HA 0.232 4.955 4.350 0.621 0.000 0.215 2 E C 0.227 176.817 176.600 -0.017 0.000 0.965 2 E CA 0.562 56.954 56.400 -0.013 0.000 1.019 2 E CB 0.878 30.573 29.700 -0.009 0.000 1.059 2 E HN 0.455 nan 8.360 nan 0.000 0.496 3 S N 1.435 117.122 115.700 -0.022 0.000 4.139 3 S HA 0.271 5.114 4.470 0.621 0.000 0.215 3 S C 0.138 174.708 174.600 -0.049 0.000 1.390 3 S CA -0.100 58.081 58.200 -0.032 0.000 0.885 3 S CB -0.429 62.753 63.200 -0.030 0.000 1.560 3 S HN 0.163 nan 8.310 nan 0.000 0.449 4 L N 2.238 123.429 121.223 -0.053 0.000 2.399 4 L HA 0.465 5.178 4.340 0.621 0.000 0.265 4 L C -1.978 174.791 176.870 -0.169 0.000 1.089 4 L CA -2.426 52.364 54.840 -0.082 0.000 0.802 4 L CB 0.060 42.104 42.059 -0.024 0.000 1.180 4 L HN 0.168 nan 8.230 nan 0.000 0.454 5 P HA 0.029 nan 4.420 nan 0.000 0.266 5 P C -1.052 176.015 177.300 -0.388 0.000 1.195 5 P CA -0.173 62.578 63.100 -0.583 0.000 0.768 5 P CB 0.341 31.223 31.700 -1.364 0.000 0.838 6 D N 1.055 121.332 120.400 -0.205 0.000 2.357 6 D HA 0.069 5.082 4.640 0.621 0.000 0.242 6 D C 0.332 176.688 176.300 0.093 0.000 1.153 6 D CA -0.287 53.691 54.000 -0.036 0.000 0.918 6 D CB 0.303 41.091 40.800 -0.020 0.000 1.181 6 D HN 0.214 nan 8.370 nan 0.000 0.435 7 L N 1.216 122.515 121.223 0.127 0.000 2.578 7 L HA -0.029 4.683 4.340 0.621 0.000 0.279 7 L C -0.118 176.805 176.870 0.088 0.000 1.227 7 L CA 0.692 55.619 54.840 0.145 0.000 0.900 7 L CB -0.013 42.080 42.059 0.058 0.000 1.144 7 L HN 0.211 nan 8.230 nan 0.000 0.496 8 K N 6.187 126.654 120.400 0.113 0.000 2.208 8 K HA 0.702 5.395 4.320 0.621 0.000 0.247 8 K C -1.138 175.425 176.600 -0.061 0.000 0.953 8 K CA -0.535 55.769 56.287 0.028 0.000 0.837 8 K CB 1.926 34.485 32.500 0.099 0.000 1.131 8 K HN 0.519 nan 8.250 nan 0.000 0.431 9 I N 2.028 122.496 120.570 -0.170 0.000 2.500 9 I HA 0.237 4.779 4.170 0.621 0.000 0.286 9 I C -1.008 175.039 176.117 -0.116 0.000 1.063 9 I CA -0.491 60.664 61.300 -0.241 0.000 1.062 9 I CB 1.935 39.472 38.000 -0.773 0.000 1.223 9 I HN 0.551 nan 8.210 nan 0.000 0.435 10 E N 4.841 125.059 120.200 0.029 0.000 2.266 10 E HA 0.383 5.105 4.350 0.621 0.000 0.268 10 E C -1.054 175.554 176.600 0.013 0.000 0.879 10 E CA -1.163 55.264 56.400 0.045 0.000 0.762 10 E CB 2.818 32.537 29.700 0.032 0.000 1.199 10 E HN 0.323 nan 8.360 nan 0.000 0.422 11 K N 2.618 122.955 120.400 -0.105 0.000 2.312 11 K HA 0.111 4.804 4.320 0.621 0.000 0.287 11 K C 0.163 176.607 176.600 -0.260 0.000 1.062 11 K CA -0.135 55.887 56.287 -0.442 0.000 0.934 11 K CB 0.580 32.833 32.500 -0.411 0.000 1.027 11 K HN 0.417 nan 8.250 nan 0.000 0.478 12 L N 3.442 124.507 121.223 -0.263 0.000 2.221 12 L HA 0.301 5.014 4.340 0.621 0.000 0.202 12 L C -0.113 176.680 176.870 -0.128 0.000 1.074 12 L CA 1.438 56.197 54.840 -0.135 0.000 0.795 12 L CB 0.124 42.133 42.059 -0.084 0.000 0.960 12 L HN 0.851 nan 8.230 nan 0.000 0.458 13 D N -1.998 118.302 120.400 -0.165 0.000 2.692 13 D HA 0.145 5.158 4.640 0.621 0.000 0.303 13 D C -1.206 175.027 176.300 -0.113 0.000 1.278 13 D CA -0.527 53.407 54.000 -0.110 0.000 0.852 13 D CB 0.916 41.670 40.800 -0.078 0.000 1.375 13 D HN -0.096 nan 8.370 nan 0.000 0.453 14 E N 0.228 120.395 120.200 -0.055 0.000 2.493 14 E HA 0.387 5.110 4.350 0.621 0.000 0.255 14 E C 0.861 177.471 176.600 0.017 0.000 0.999 14 E CA 1.059 57.453 56.400 -0.010 0.000 0.934 14 E CB 0.233 29.938 29.700 0.007 0.000 0.940 14 E HN 0.736 nan 8.360 nan 0.000 0.473 15 G N 2.177 111.030 108.800 0.088 0.000 2.155 15 G HA2 -0.276 4.056 3.960 0.621 0.000 0.257 15 G HA3 -0.276 4.056 3.960 0.621 0.000 0.257 15 G C 0.103 175.089 174.900 0.143 0.000 0.983 15 G CA 0.312 45.501 45.100 0.149 0.000 0.676 15 G HN 0.384 nan 8.290 nan 0.000 0.528 16 V N 0.439 120.381 119.914 0.048 0.000 2.462 16 V HA 0.539 5.032 4.120 0.621 0.000 0.288 16 V C -0.722 175.327 176.094 -0.075 0.000 1.020 16 V CA -1.191 61.126 62.300 0.027 0.000 0.857 16 V CB 1.044 32.841 31.823 -0.043 0.000 1.013 16 V HN 0.247 nan 8.190 nan 0.000 0.431 17 Y N 2.734 123.056 120.300 0.036 0.000 2.387 17 Y HA 0.654 5.565 4.550 0.601 0.000 0.336 17 Y C 0.249 176.163 175.900 0.023 0.000 1.067 17 Y CA -0.916 57.227 58.100 0.071 0.000 1.114 17 Y CB 2.033 40.625 38.460 0.221 0.000 1.208 17 Y HN 0.363 nan 8.280 nan 0.000 0.458 18 V N 3.335 123.324 119.914 0.124 0.000 2.427 18 V HA 0.259 4.752 4.120 0.621 0.000 0.286 18 V C -0.613 175.522 176.094 0.069 0.000 1.034 18 V CA -0.822 61.503 62.300 0.042 0.000 0.893 18 V CB 0.577 32.429 31.823 0.048 0.000 0.982 18 V HN 0.850 nan 8.190 nan 0.000 0.452 19 H N 0.945 119.999 119.070 -0.026 0.000 2.466 19 H HA 0.788 5.714 4.556 0.616 0.000 0.338 19 H C -0.646 174.591 175.328 -0.152 0.000 1.091 19 H CA -0.670 55.331 56.048 -0.078 0.000 1.207 19 H CB 1.458 31.172 29.762 -0.080 0.000 1.466 19 H HN 0.475 nan 8.280 nan 0.000 0.493 20 T N 3.375 117.862 114.554 -0.111 0.000 2.809 20 T HA 0.456 5.178 4.350 0.621 0.000 0.284 20 T C -0.536 174.031 174.700 -0.221 0.000 0.992 20 T CA -0.911 60.969 62.100 -0.367 0.000 0.957 20 T CB 0.830 69.418 68.868 -0.467 0.000 0.942 20 T HN 0.849 nan 8.240 nan 0.000 0.439 21 S N 2.136 117.683 115.700 -0.255 0.000 2.607 21 S HA 0.898 5.741 4.470 0.621 0.000 0.303 21 S C -1.139 173.428 174.600 -0.055 0.000 1.086 21 S CA -0.875 57.345 58.200 0.032 0.000 0.995 21 S CB 1.082 64.399 63.200 0.195 0.000 1.084 21 S HN 0.418 nan 8.310 nan 0.000 0.507 22 F N 0.168 120.255 119.950 0.229 0.000 2.551 22 F HA 0.791 5.690 4.527 0.620 0.000 0.316 22 F C 0.036 175.757 175.800 -0.132 0.000 1.089 22 F CA -0.521 57.557 58.000 0.131 0.000 0.915 22 F CB 2.245 41.275 39.000 0.049 0.000 1.186 22 F HN 0.842 nan 8.300 nan 0.000 0.456 23 E N 0.877 120.930 120.200 -0.245 0.000 2.363 23 E HA 0.325 5.048 4.350 0.621 0.000 0.281 23 E C -1.818 174.596 176.600 -0.310 0.000 0.953 23 E CA -0.616 55.447 56.400 -0.562 0.000 0.778 23 E CB 1.518 30.239 29.700 -1.631 0.000 1.220 23 E HN 0.614 nan 8.360 nan 0.000 0.431 24 E N 1.680 121.780 120.200 -0.168 0.000 2.316 24 E HA 0.425 5.148 4.350 0.621 0.000 0.275 24 E C -0.943 175.630 176.600 -0.045 0.000 1.029 24 E CA -0.444 55.922 56.400 -0.057 0.000 0.871 24 E CB 1.455 31.140 29.700 -0.024 0.000 1.022 24 E HN 0.208 nan 8.360 nan 0.000 0.418 25 V N 5.139 125.090 119.914 0.063 0.000 2.524 25 V HA 0.116 4.608 4.120 0.621 0.000 0.297 25 V C 0.605 176.825 176.094 0.209 0.000 1.035 25 V CA -0.501 61.895 62.300 0.160 0.000 0.867 25 V CB 0.880 32.867 31.823 0.274 0.000 1.004 25 V HN 1.057 nan 8.190 nan 0.000 0.426 26 N N 4.010 122.760 118.700 0.083 0.000 1.211 26 N HA -0.327 4.786 4.740 0.621 0.000 0.135 26 N C 1.154 176.592 175.510 -0.121 0.000 0.603 26 N CA 1.837 54.850 53.050 -0.062 0.000 0.964 26 N CB -1.185 37.150 38.487 -0.255 0.000 1.307 26 N HN 0.913 nan 8.380 nan 0.000 0.501 27 G N -2.438 106.165 108.800 -0.328 0.000 3.277 27 G HA2 0.192 4.525 3.960 0.621 0.000 0.243 27 G HA3 0.192 4.525 3.960 0.621 0.000 0.243 27 G C 0.408 175.145 174.900 -0.271 0.000 1.107 27 G CA -0.012 44.900 45.100 -0.314 0.000 0.771 27 G HN 0.610 nan 8.290 nan 0.000 0.544 28 W N 1.058 122.357 121.300 -0.001 0.000 3.278 28 W HA 0.352 5.386 4.660 0.623 0.000 0.308 28 W C 1.325 177.849 176.519 0.008 0.000 1.253 28 W CA 0.271 57.617 57.345 0.003 0.000 1.759 28 W CB -0.022 29.437 29.460 -0.002 0.000 1.093 28 W HN 0.364 nan 8.180 nan 0.000 0.648 29 G N 0.806 109.712 108.800 0.176 0.000 2.693 29 G HA2 -0.284 4.049 3.960 0.621 0.000 0.226 29 G HA3 -0.284 4.049 3.960 0.621 0.000 0.226 29 G C -0.489 174.490 174.900 0.131 0.000 1.354 29 G CA -0.592 44.581 45.100 0.122 0.000 0.873 29 G HN -0.118 nan 8.290 nan 0.000 0.562 30 V N 0.079 120.057 119.914 0.108 0.000 2.509 30 V HA 0.292 4.785 4.120 0.621 0.000 0.297 30 V C 1.017 177.214 176.094 0.171 0.000 1.014 30 V CA 0.320 62.695 62.300 0.125 0.000 1.127 30 V CB 0.825 32.735 31.823 0.145 0.000 0.925 30 V HN 0.867 nan 8.190 nan 0.000 0.480 31 V N 8.852 128.859 119.914 0.156 0.000 2.384 31 V HA 0.368 4.861 4.120 0.621 0.000 0.287 31 V C -2.019 174.230 176.094 0.259 0.000 1.020 31 V CA -1.696 60.716 62.300 0.188 0.000 0.850 31 V CB 1.947 33.871 31.823 0.167 0.000 0.987 31 V HN 0.759 nan 8.190 nan 0.000 0.436 32 P HA 0.365 nan 4.420 nan 0.000 0.280 32 P C -1.139 176.151 177.300 -0.015 0.000 1.244 32 P CA -0.689 62.277 63.100 -0.222 0.000 0.784 32 P CB 1.384 32.981 31.700 -0.172 0.000 0.913 33 K N 2.692 122.934 120.400 -0.263 0.000 2.463 33 K HA 0.424 5.117 4.320 0.621 0.000 0.255 33 K C -1.215 175.121 176.600 -0.441 0.000 0.942 33 K CA -0.560 55.547 56.287 -0.301 0.000 0.814 33 K CB 0.529 32.709 32.500 -0.534 0.000 1.122 33 K HN 0.430 nan 8.250 nan 0.000 0.425 34 H N 1.095 119.980 119.070 -0.307 0.000 2.463 34 H HA 0.692 5.619 4.556 0.619 0.000 0.332 34 H C 0.371 175.524 175.328 -0.292 0.000 1.127 34 H CA -0.076 55.811 56.048 -0.268 0.000 1.238 34 H CB 2.038 31.716 29.762 -0.141 0.000 1.478 34 H HN 0.822 nan 8.280 nan 0.000 0.499 35 G N 1.001 109.429 108.800 -0.621 0.000 2.949 35 G HA2 0.622 4.955 3.960 0.621 0.000 0.285 35 G HA3 0.622 4.955 3.960 0.621 0.000 0.285 35 G C -1.459 172.904 174.900 -0.895 0.000 1.395 35 G CA -0.916 43.610 45.100 -0.957 0.000 0.901 35 G HN 0.473 nan 8.290 nan 0.000 0.519 36 L N -0.683 120.169 121.223 -0.618 0.000 2.323 36 L HA 0.714 5.427 4.340 0.621 0.000 0.265 36 L C -0.752 176.115 176.870 -0.006 0.000 1.012 36 L CA -1.232 53.467 54.840 -0.235 0.000 0.820 36 L CB 2.372 44.286 42.059 -0.243 0.000 1.334 36 L HN 0.215 nan 8.230 nan 0.000 0.427 37 V N 1.986 121.909 119.914 0.015 0.000 2.444 37 V HA 0.421 4.913 4.120 0.621 0.000 0.294 37 V C -0.263 175.784 176.094 -0.078 0.000 1.022 37 V CA -0.618 61.588 62.300 -0.156 0.000 0.850 37 V CB 2.055 33.544 31.823 -0.556 0.000 0.992 37 V HN 0.406 nan 8.190 nan 0.000 0.426 38 V N 6.441 126.320 119.914 -0.059 0.000 2.435 38 V HA 0.512 5.004 4.120 0.621 0.000 0.290 38 V C -0.192 175.927 176.094 0.041 0.000 1.030 38 V CA -0.553 61.756 62.300 0.017 0.000 0.881 38 V CB 1.675 33.507 31.823 0.016 0.000 0.983 38 V HN 0.642 nan 8.190 nan 0.000 0.445 39 L N 4.982 126.233 121.223 0.046 0.000 2.307 39 L HA 0.635 5.348 4.340 0.621 0.000 0.284 39 L C -0.592 176.355 176.870 0.128 0.000 1.023 39 L CA -0.733 54.131 54.840 0.040 0.000 0.810 39 L CB 1.861 43.903 42.059 -0.029 0.000 1.231 39 L HN 0.352 nan 8.230 nan 0.000 0.423 40 V N 4.362 124.385 119.914 0.182 0.000 2.305 40 V HA 0.324 4.817 4.120 0.621 0.000 0.275 40 V C 0.243 176.438 176.094 0.169 0.000 1.020 40 V CA -0.459 61.944 62.300 0.172 0.000 0.811 40 V CB 0.385 32.334 31.823 0.210 0.000 1.031 40 V HN 0.957 nan 8.190 nan 0.000 0.439 41 N N 3.741 122.534 118.700 0.155 0.000 1.424 41 N HA -0.312 4.801 4.740 0.621 0.000 0.147 41 N C 1.260 176.915 175.510 0.241 0.000 0.709 41 N CA 2.058 55.202 53.050 0.158 0.000 1.052 41 N CB -0.934 37.616 38.487 0.106 0.000 1.281 41 N HN 0.773 nan 8.380 nan 0.000 0.478 42 A N 1.359 124.286 122.820 0.179 0.000 2.387 42 A HA 0.222 4.915 4.320 0.621 0.000 0.234 42 A C 0.168 177.929 177.584 0.294 0.000 1.253 42 A CA 0.172 52.332 52.037 0.205 0.000 0.894 42 A CB 0.009 19.008 19.000 -0.002 0.000 0.963 42 A HN 0.458 nan 8.150 nan 0.000 0.508 43 E N 0.408 120.722 120.200 0.190 0.000 2.283 43 E HA 0.556 5.279 4.350 0.621 0.000 0.278 43 E C -0.260 176.305 176.600 -0.060 0.000 1.027 43 E CA -0.232 56.186 56.400 0.030 0.000 0.843 43 E CB 1.378 31.079 29.700 0.002 0.000 1.062 43 E HN 0.365 nan 8.360 nan 0.000 0.401 44 A N 3.415 126.078 122.820 -0.263 0.000 2.342 44 A HA 0.570 5.263 4.320 0.621 0.000 0.323 44 A C -1.587 175.664 177.584 -0.555 0.000 1.125 44 A CA -0.554 51.273 52.037 -0.350 0.000 0.785 44 A CB 0.519 19.284 19.000 -0.392 0.000 1.221 44 A HN 0.577 nan 8.150 nan 0.000 0.463 45 Y N 1.685 121.900 120.300 -0.142 0.000 2.341 45 Y HA 0.466 5.381 4.550 0.609 0.000 0.338 45 Y C -0.022 175.792 175.900 -0.142 0.000 0.965 45 Y CA -0.566 57.474 58.100 -0.100 0.000 1.108 45 Y CB 1.761 40.177 38.460 -0.073 0.000 1.180 45 Y HN 0.516 nan 8.280 nan 0.000 0.458 46 L N 5.275 126.505 121.223 0.012 0.000 2.313 46 L HA 0.302 5.014 4.340 0.621 0.000 0.282 46 L C -0.673 176.201 176.870 0.005 0.000 1.092 46 L CA -0.466 54.353 54.840 -0.035 0.000 0.831 46 L CB 0.411 42.441 42.059 -0.048 0.000 1.159 46 L HN 0.496 nan 8.230 nan 0.000 0.442 47 I N 3.302 123.837 120.570 -0.058 0.000 2.337 47 I HA 0.322 4.865 4.170 0.621 0.000 0.285 47 I C -0.343 175.623 176.117 -0.252 0.000 1.041 47 I CA -0.261 60.924 61.300 -0.191 0.000 1.199 47 I CB -0.009 37.763 38.000 -0.380 0.000 1.370 47 I HN 0.568 nan 8.210 nan 0.000 0.470 48 D N 2.316 122.670 120.400 -0.076 0.000 10.770 48 D HA -0.142 4.871 4.640 0.621 0.000 0.340 48 D C 0.292 176.646 176.300 0.090 0.000 3.132 48 D CA 0.844 54.856 54.000 0.021 0.000 2.696 48 D CB 0.310 41.098 40.800 -0.021 0.000 1.209 48 D HN 0.750 nan 8.370 nan 0.000 0.941 49 T N -1.122 113.475 114.554 0.071 0.000 2.918 49 T HA 0.729 5.452 4.350 0.621 0.000 0.283 49 T C -2.443 172.292 174.700 0.058 0.000 1.001 49 T CA -1.485 60.635 62.100 0.033 0.000 1.041 49 T CB 1.730 70.614 68.868 0.027 0.000 1.028 49 T HN 0.045 nan 8.240 nan 0.000 0.511 50 P HA 0.143 nan 4.420 nan 0.000 0.272 50 P C 0.443 177.763 177.300 0.034 0.000 1.248 50 P CA -0.399 62.719 63.100 0.031 0.000 0.799 50 P CB 0.175 31.882 31.700 0.011 0.000 0.997 51 F N -1.321 118.652 119.950 0.037 0.000 2.269 51 F HA -0.088 4.813 4.527 0.622 0.000 0.301 51 F C 1.585 177.403 175.800 0.030 0.000 1.082 51 F CA 1.568 59.594 58.000 0.043 0.000 1.360 51 F CB -0.605 38.425 39.000 0.049 0.000 1.041 51 F HN 0.265 nan 8.300 nan 0.000 0.512 52 T N -4.819 109.847 114.554 0.188 0.000 2.883 52 T HA 0.699 5.422 4.350 0.621 0.000 0.296 52 T C 0.860 175.561 174.700 0.001 0.000 1.117 52 T CA -0.475 61.684 62.100 0.098 0.000 1.006 52 T CB 1.515 70.432 68.868 0.080 0.000 1.191 52 T HN -0.087 nan 8.240 nan 0.000 0.508 53 A N 1.337 124.157 122.820 0.000 0.000 1.883 53 A HA -0.109 4.584 4.320 0.621 0.000 0.217 53 A C 2.177 179.591 177.584 -0.284 0.000 1.186 53 A CA 2.540 54.514 52.037 -0.104 0.000 0.624 53 A CB -1.118 17.919 19.000 0.063 0.000 0.822 53 A HN 1.064 nan 8.150 nan 0.000 0.444 54 K N -0.178 120.143 120.400 -0.132 0.000 2.063 54 K HA -0.191 4.502 4.320 0.621 0.000 0.208 54 K C 1.184 177.685 176.600 -0.165 0.000 1.048 54 K CA 2.157 58.364 56.287 -0.134 0.000 0.928 54 K CB -0.381 32.096 32.500 -0.038 0.000 0.713 54 K HN 0.311 nan 8.250 nan 0.000 0.442 55 D N -0.238 120.095 120.400 -0.113 0.000 2.194 55 D HA -0.039 4.973 4.640 0.621 0.000 0.204 55 D C 1.536 177.714 176.300 -0.203 0.000 0.964 55 D CA 1.340 55.283 54.000 -0.096 0.000 0.846 55 D CB -0.201 40.602 40.800 0.006 0.000 0.962 55 D HN 0.339 nan 8.370 nan 0.000 0.490 56 T N 0.467 114.844 114.554 -0.295 0.000 2.746 56 T HA -0.154 4.568 4.350 0.621 0.000 0.267 56 T C 1.768 176.082 174.700 -0.644 0.000 1.039 56 T CA 1.218 63.077 62.100 -0.402 0.000 1.142 56 T CB -0.046 68.615 68.868 -0.345 0.000 0.866 56 T HN 0.298 nan 8.240 nan 0.000 0.444 57 E N 1.306 120.937 120.200 -0.949 0.000 2.031 57 E HA -0.198 4.525 4.350 0.621 0.000 0.193 57 E C 2.106 178.508 176.600 -0.330 0.000 0.994 57 E CA 1.186 57.008 56.400 -0.964 0.000 0.800 57 E CB -0.038 29.226 29.700 -0.727 0.000 0.752 57 E HN 0.394 nan 8.360 nan 0.000 0.447 58 K N 0.149 120.425 120.400 -0.206 0.000 2.089 58 K HA -0.213 4.480 4.320 0.621 0.000 0.210 58 K C 2.275 178.885 176.600 0.016 0.000 1.048 58 K CA 1.453 57.710 56.287 -0.050 0.000 0.926 58 K CB -0.287 32.192 32.500 -0.034 0.000 0.714 58 K HN 0.177 nan 8.250 nan 0.000 0.448 59 L N 0.713 121.900 121.223 -0.060 0.000 2.056 59 L HA -0.111 4.602 4.340 0.621 0.000 0.207 59 L C 2.007 178.985 176.870 0.179 0.000 1.078 59 L CA 1.423 56.272 54.840 0.015 0.000 0.749 59 L CB -0.263 41.693 42.059 -0.172 0.000 0.901 59 L HN -0.103 nan 8.230 nan 0.000 0.433 60 V N -0.681 119.263 119.914 0.050 0.000 2.427 60 V HA -0.246 4.247 4.120 0.621 0.000 0.248 60 V C 2.468 178.701 176.094 0.232 0.000 1.051 60 V CA 2.073 64.460 62.300 0.146 0.000 1.048 60 V CB -0.734 31.177 31.823 0.146 0.000 0.666 60 V HN 0.535 nan 8.190 nan 0.000 0.456 61 T N -1.480 113.183 114.554 0.182 0.000 2.746 61 T HA -0.267 4.456 4.350 0.621 0.000 0.267 61 T C 1.437 176.246 174.700 0.182 0.000 1.039 61 T CA 1.918 64.119 62.100 0.168 0.000 1.142 61 T CB -0.381 68.562 68.868 0.124 0.000 0.866 61 T HN 0.710 nan 8.240 nan 0.000 0.444 62 W N 0.666 121.977 121.300 0.017 0.000 2.342 62 W HA -0.118 4.894 4.660 0.586 0.000 0.297 62 W C 1.525 177.941 176.519 -0.172 0.000 1.213 62 W CA 1.088 58.376 57.345 -0.095 0.000 1.251 62 W CB -0.402 28.964 29.460 -0.156 0.000 1.136 62 W HN 0.213 nan 8.180 nan 0.000 0.526 63 F N -1.179 118.944 119.950 0.288 0.000 2.234 63 F HA -0.136 4.718 4.527 0.544 0.000 0.296 63 F C 2.217 178.098 175.800 0.135 0.000 1.089 63 F CA 1.276 59.391 58.000 0.192 0.000 1.343 63 F CB -1.031 38.041 39.000 0.120 0.000 1.040 63 F HN -0.364 nan 8.300 nan 0.000 0.498 64 V N 0.004 120.073 119.914 0.257 0.000 2.490 64 V HA -0.252 4.241 4.120 0.621 0.000 0.250 64 V C 1.848 177.964 176.094 0.036 0.000 1.061 64 V CA 1.797 64.185 62.300 0.146 0.000 1.064 64 V CB -0.531 31.370 31.823 0.130 0.000 0.670 64 V HN 0.340 nan 8.190 nan 0.000 0.461 65 E N -0.377 119.804 120.200 -0.033 0.000 2.478 65 E HA -0.099 4.623 4.350 0.621 0.000 0.198 65 E C 1.929 178.420 176.600 -0.182 0.000 1.046 65 E CA 0.323 56.654 56.400 -0.115 0.000 0.870 65 E CB 0.008 29.614 29.700 -0.157 0.000 0.818 65 E HN 0.476 nan 8.360 nan 0.000 0.527 66 R N -0.847 119.546 120.500 -0.178 0.000 2.393 66 R HA 0.110 4.823 4.340 0.621 0.000 0.244 66 R C 0.819 177.007 176.300 -0.187 0.000 0.920 66 R CA 0.493 56.476 56.100 -0.195 0.000 1.076 66 R CB 1.062 31.208 30.300 -0.258 0.000 1.119 66 R HN 0.195 nan 8.270 nan 0.000 0.524 67 G N -0.736 107.964 108.800 -0.166 0.000 2.163 67 G HA2 -0.268 4.064 3.960 0.621 0.000 0.213 67 G HA3 -0.268 4.064 3.960 0.621 0.000 0.213 67 G C -0.354 174.331 174.900 -0.358 0.000 0.991 67 G CA -0.529 44.403 45.100 -0.280 0.000 0.653 67 G HN 0.217 nan 8.290 nan 0.000 0.518 68 Y N 0.906 121.225 120.300 0.033 0.000 2.488 68 Y HA 0.613 5.247 4.550 0.140 0.000 0.325 68 Y C 0.857 176.772 175.900 0.025 0.000 1.204 68 Y CA -0.429 57.699 58.100 0.047 0.000 1.229 68 Y CB 1.109 39.638 38.460 0.114 0.000 1.274 68 Y HN 0.207 nan 8.280 nan 0.000 0.493 69 K N 1.739 122.231 120.400 0.153 0.000 2.206 69 K HA 0.509 5.201 4.320 0.621 0.000 0.264 69 K C -1.406 175.194 176.600 -0.001 0.000 0.967 69 K CA -0.713 55.611 56.287 0.062 0.000 0.844 69 K CB 1.255 33.767 32.500 0.021 0.000 1.099 69 K HN 0.377 nan 8.250 nan 0.000 0.441 70 I N 4.095 124.659 120.570 -0.009 0.000 2.379 70 I HA 0.081 4.624 4.170 0.621 0.000 0.290 70 I C 0.985 177.029 176.117 -0.122 0.000 1.063 70 I CA -0.279 60.969 61.300 -0.085 0.000 1.351 70 I CB 0.705 38.699 38.000 -0.010 0.000 1.410 70 I HN 0.711 nan 8.210 nan 0.000 0.505 71 K N 3.992 124.210 120.400 -0.304 0.000 2.334 71 K HA 0.341 5.033 4.320 0.621 0.000 0.195 71 K C 0.798 177.382 176.600 -0.027 0.000 1.045 71 K CA 0.175 56.320 56.287 -0.236 0.000 1.004 71 K CB 0.919 33.114 32.500 -0.508 0.000 0.837 71 K HN 0.828 nan 8.250 nan 0.000 0.510 72 G N 0.479 109.276 108.800 -0.005 0.000 2.387 72 G HA2 0.247 4.579 3.960 0.621 0.000 0.294 72 G HA3 0.247 4.579 3.960 0.621 0.000 0.294 72 G C -1.499 173.550 174.900 0.249 0.000 1.509 72 G CA -0.538 44.719 45.100 0.261 0.000 0.806 72 G HN 0.016 nan 8.290 nan 0.000 0.546 73 S N -1.055 114.827 115.700 0.305 0.000 2.542 73 S HA 0.813 5.655 4.470 0.621 0.000 0.293 73 S C -1.052 173.735 174.600 0.312 0.000 1.089 73 S CA -0.753 57.589 58.200 0.237 0.000 0.961 73 S CB 2.061 65.358 63.200 0.160 0.000 1.062 73 S HN 1.671 nan 8.310 nan 0.000 0.483 74 I N 1.452 122.151 120.570 0.215 0.000 2.509 74 I HA 0.680 5.223 4.170 0.621 0.000 0.293 74 I C -0.866 175.360 176.117 0.181 0.000 1.020 74 I CA -0.219 61.221 61.300 0.233 0.000 1.088 74 I CB 2.193 40.298 38.000 0.175 0.000 1.267 74 I HN 0.739 nan 8.210 nan 0.000 0.430 75 S N 4.119 119.943 115.700 0.207 0.000 2.449 75 S HA 0.273 5.116 4.470 0.621 0.000 0.310 75 S C 0.827 175.566 174.600 0.232 0.000 1.096 75 S CA -0.148 58.164 58.200 0.188 0.000 1.095 75 S CB 1.387 64.680 63.200 0.154 0.000 1.007 75 S HN 0.760 nan 8.310 nan 0.000 0.474 76 S N 1.682 117.547 115.700 0.275 0.000 2.527 76 S HA 0.033 4.876 4.470 0.621 0.000 0.222 76 S C 0.512 175.307 174.600 0.325 0.000 0.985 76 S CA 0.330 58.706 58.200 0.292 0.000 0.921 76 S CB -0.348 63.045 63.200 0.322 0.000 0.772 76 S HN 0.934 nan 8.310 nan 0.000 0.529 77 H N -1.161 117.975 119.070 0.110 0.000 2.904 77 H HA 0.196 5.124 4.556 0.620 0.000 0.290 77 H C -0.054 175.315 175.328 0.068 0.000 1.437 77 H CA -0.803 55.294 56.048 0.082 0.000 1.147 77 H CB -0.407 29.378 29.762 0.038 0.000 1.824 77 H HN 0.093 nan 8.280 nan 0.000 0.505 78 F N 0.142 119.911 119.950 -0.301 0.000 2.710 78 F HA 0.305 5.205 4.527 0.621 0.000 0.298 78 F C 0.486 176.120 175.800 -0.276 0.000 1.137 78 F CA -0.150 57.703 58.000 -0.243 0.000 1.444 78 F CB -0.801 38.108 39.000 -0.152 0.000 1.111 78 F HN 0.453 nan 8.300 nan 0.000 0.580 79 H N 0.937 119.184 119.070 -1.371 0.000 2.871 79 H HA 0.047 4.975 4.556 0.620 0.000 0.355 79 H C 1.606 176.703 175.328 -0.385 0.000 1.092 79 H CA 0.058 55.580 56.048 -0.877 0.000 1.420 79 H CB 0.945 30.301 29.762 -0.676 0.000 1.400 79 H HN 0.290 nan 8.280 nan 0.000 0.604 80 S N 0.972 116.663 115.700 -0.015 0.000 2.507 80 S HA -0.172 4.670 4.470 0.621 0.000 0.235 80 S C 1.304 175.932 174.600 0.046 0.000 0.988 80 S CA 0.997 59.231 58.200 0.057 0.000 0.944 80 S CB -0.070 63.206 63.200 0.128 0.000 0.762 80 S HN 0.805 nan 8.310 nan 0.000 0.526 81 D N 1.115 121.508 120.400 -0.011 0.000 2.371 81 D HA 0.046 5.058 4.640 0.621 0.000 0.221 81 D C 1.237 177.426 176.300 -0.185 0.000 0.986 81 D CA 0.590 54.378 54.000 -0.352 0.000 0.899 81 D CB -0.367 40.158 40.800 -0.459 0.000 0.902 81 D HN 0.460 nan 8.370 nan 0.000 0.530 82 S N -1.145 114.543 115.700 -0.020 0.000 2.524 82 S HA 0.031 4.874 4.470 0.621 0.000 0.222 82 S C 1.470 176.101 174.600 0.052 0.000 1.040 82 S CA 0.525 58.762 58.200 0.062 0.000 0.915 82 S CB 0.665 63.993 63.200 0.213 0.000 0.831 82 S HN 0.555 nan 8.310 nan 0.000 0.492 83 T N -1.637 112.934 114.554 0.028 0.000 3.043 83 T HA 0.263 4.986 4.350 0.621 0.000 0.272 83 T C 1.671 176.415 174.700 0.073 0.000 0.990 83 T CA 0.436 62.571 62.100 0.058 0.000 0.897 83 T CB 0.370 69.272 68.868 0.057 0.000 1.111 83 T HN 0.197 nan 8.240 nan 0.000 0.529 84 G N 1.356 110.200 108.800 0.073 0.000 2.498 84 G HA2 0.194 4.526 3.960 0.621 0.000 0.219 84 G HA3 0.194 4.526 3.960 0.621 0.000 0.219 84 G C 1.262 176.222 174.900 0.099 0.000 1.119 84 G CA 0.441 45.602 45.100 0.101 0.000 0.766 84 G HN 0.642 nan 8.290 nan 0.000 0.552 85 G N -0.104 108.749 108.800 0.087 0.000 3.277 85 G HA2 0.261 4.593 3.960 0.621 0.000 0.243 85 G HA3 0.261 4.593 3.960 0.621 0.000 0.243 85 G C 1.360 176.360 174.900 0.168 0.000 1.107 85 G CA -0.272 44.891 45.100 0.105 0.000 0.771 85 G HN 0.381 nan 8.290 nan 0.000 0.544 86 I N 0.500 121.151 120.570 0.135 0.000 2.179 86 I HA -0.176 4.366 4.170 0.621 0.000 0.242 86 I C 2.607 178.804 176.117 0.135 0.000 1.088 86 I CA 1.644 63.020 61.300 0.126 0.000 1.357 86 I CB 0.014 38.070 38.000 0.094 0.000 1.051 86 I HN 0.353 nan 8.210 nan 0.000 0.409 87 E N 0.661 120.941 120.200 0.133 0.000 2.033 87 E HA -0.339 4.384 4.350 0.621 0.000 0.199 87 E C 2.157 178.848 176.600 0.150 0.000 1.011 87 E CA 2.266 58.737 56.400 0.118 0.000 0.815 87 E CB -0.510 29.261 29.700 0.118 0.000 0.755 87 E HN 0.458 nan 8.360 nan 0.000 0.451 88 W N 1.026 122.340 121.300 0.024 0.000 2.318 88 W HA -0.218 4.811 4.660 0.615 0.000 0.313 88 W C 1.946 178.475 176.519 0.017 0.000 1.221 88 W CA 2.031 59.389 57.345 0.021 0.000 1.266 88 W CB -0.243 29.232 29.460 0.026 0.000 1.150 88 W HN 0.144 nan 8.180 nan 0.000 0.496 89 L N 0.318 121.767 121.223 0.377 0.000 2.083 89 L HA -0.249 4.464 4.340 0.621 0.000 0.209 89 L C 2.149 179.010 176.870 -0.015 0.000 1.083 89 L CA 1.855 56.819 54.840 0.207 0.000 0.752 89 L CB -1.192 41.012 42.059 0.241 0.000 0.899 89 L HN 0.142 nan 8.230 nan 0.000 0.433 90 N N -0.325 118.373 118.700 -0.003 0.000 2.120 90 N HA -0.210 4.902 4.740 0.621 0.000 0.188 90 N C 2.021 177.466 175.510 -0.109 0.000 1.024 90 N CA 1.427 54.451 53.050 -0.043 0.000 0.852 90 N CB -0.110 38.367 38.487 -0.016 0.000 1.003 90 N HN 0.304 nan 8.380 nan 0.000 0.424 91 S N 0.516 116.117 115.700 -0.165 0.000 2.442 91 S HA -0.072 4.770 4.470 0.621 0.000 0.236 91 S C 1.777 176.180 174.600 -0.328 0.000 1.007 91 S CA 0.690 58.747 58.200 -0.240 0.000 0.965 91 S CB 0.071 63.093 63.200 -0.297 0.000 0.773 91 S HN 0.082 nan 8.310 nan 0.000 0.504 92 R N 0.231 120.498 120.500 -0.388 0.000 2.393 92 R HA 0.402 5.115 4.340 0.621 0.000 0.244 92 R C 0.663 176.854 176.300 -0.181 0.000 0.920 92 R CA 0.620 56.497 56.100 -0.372 0.000 1.076 92 R CB -1.022 28.948 30.300 -0.551 0.000 1.119 92 R HN 0.682 nan 8.270 nan 0.000 0.524 93 S N 0.031 115.652 115.700 -0.132 0.000 3.682 93 S HA -0.183 4.659 4.470 0.621 0.000 0.354 93 S C 0.044 174.619 174.600 -0.042 0.000 1.034 93 S CA 0.761 58.917 58.200 -0.073 0.000 1.084 93 S CB -1.571 61.590 63.200 -0.064 0.000 0.903 93 S HN 0.524 nan 8.310 nan 0.000 0.470 94 I N 2.086 122.637 120.570 -0.031 0.000 2.330 94 I HA 0.298 4.841 4.170 0.621 0.000 0.289 94 I C -2.198 173.940 176.117 0.035 0.000 1.001 94 I CA -2.449 58.861 61.300 0.018 0.000 1.193 94 I CB 1.447 39.475 38.000 0.048 0.000 1.345 94 I HN -0.102 nan 8.210 nan 0.000 0.461 95 P HA 0.063 nan 4.420 nan 0.000 0.267 95 P C -0.533 176.791 177.300 0.040 0.000 1.205 95 P CA -0.046 63.058 63.100 0.006 0.000 0.765 95 P CB 0.356 32.103 31.700 0.079 0.000 0.828 96 T N 0.875 115.375 114.554 -0.090 0.000 2.829 96 T HA 0.636 5.358 4.350 0.621 0.000 0.280 96 T C -0.879 173.752 174.700 -0.116 0.000 0.999 96 T CA -0.597 61.514 62.100 0.018 0.000 0.983 96 T CB 0.640 69.531 68.868 0.038 0.000 0.968 96 T HN 0.139 nan 8.240 nan 0.000 0.446 97 Y N 0.559 120.939 120.300 0.134 0.000 2.524 97 Y HA 0.793 5.715 4.550 0.621 0.000 0.344 97 Y C 0.247 176.245 175.900 0.164 0.000 1.012 97 Y CA -0.923 57.274 58.100 0.162 0.000 1.068 97 Y CB 2.397 40.999 38.460 0.238 0.000 1.249 97 Y HN 1.201 nan 8.280 nan 0.000 0.468 98 A N 0.616 123.613 122.820 0.294 0.000 2.608 98 A HA 0.650 5.343 4.320 0.621 0.000 0.292 98 A C -0.629 176.879 177.584 -0.127 0.000 1.066 98 A CA -0.528 51.599 52.037 0.150 0.000 0.676 98 A CB 0.800 19.835 19.000 0.057 0.000 1.277 98 A HN 0.818 nan 8.150 nan 0.000 0.413 99 S N -0.108 115.335 115.700 -0.428 0.000 2.617 99 S HA 0.273 5.115 4.470 0.621 0.000 0.259 99 S C 0.946 175.175 174.600 -0.618 0.000 1.301 99 S CA 0.867 58.351 58.200 -1.194 0.000 0.984 99 S CB 0.813 63.355 63.200 -1.097 0.000 0.954 99 S HN 0.896 nan 8.310 nan 0.000 0.572 100 E N -0.411 119.427 120.200 -0.603 0.000 2.023 100 E HA -0.162 4.561 4.350 0.621 0.000 0.196 100 E C 1.884 178.312 176.600 -0.286 0.000 1.003 100 E CA 1.298 57.489 56.400 -0.348 0.000 0.809 100 E CB -0.317 29.209 29.700 -0.290 0.000 0.755 100 E HN 0.600 nan 8.360 nan 0.000 0.449 101 L N 0.704 121.735 121.223 -0.321 0.000 2.042 101 L HA -0.162 4.551 4.340 0.621 0.000 0.210 101 L C 2.260 178.997 176.870 -0.222 0.000 1.076 101 L CA 2.120 56.802 54.840 -0.263 0.000 0.749 101 L CB -0.973 40.908 42.059 -0.298 0.000 0.893 101 L HN 0.179 nan 8.230 nan 0.000 0.432 102 T N -0.177 114.257 114.554 -0.200 0.000 2.720 102 T HA -0.161 4.562 4.350 0.621 0.000 0.268 102 T C 1.759 176.408 174.700 -0.085 0.000 1.037 102 T CA 1.545 63.593 62.100 -0.086 0.000 1.144 102 T CB -0.294 68.561 68.868 -0.021 0.000 0.864 102 T HN 0.328 nan 8.240 nan 0.000 0.444 103 N N 0.717 119.346 118.700 -0.118 0.000 2.166 103 N HA -0.059 5.053 4.740 0.621 0.000 0.186 103 N C 1.875 177.320 175.510 -0.110 0.000 1.019 103 N CA 0.924 53.920 53.050 -0.091 0.000 0.856 103 N CB -0.230 38.196 38.487 -0.102 0.000 0.993 103 N HN 0.542 nan 8.380 nan 0.000 0.426 104 E N 0.271 120.382 120.200 -0.149 0.000 2.051 104 E HA -0.086 4.636 4.350 0.621 0.000 0.192 104 E C 1.822 178.301 176.600 -0.202 0.000 0.991 104 E CA 0.849 57.153 56.400 -0.160 0.000 0.799 104 E CB -0.017 29.579 29.700 -0.172 0.000 0.748 104 E HN 0.284 nan 8.360 nan 0.000 0.449 105 L N 0.398 121.440 121.223 -0.301 0.000 2.291 105 L HA -0.124 4.589 4.340 0.621 0.000 0.214 105 L C 2.310 178.972 176.870 -0.347 0.000 1.120 105 L CA 0.316 54.843 54.840 -0.523 0.000 0.799 105 L CB -0.178 41.211 42.059 -1.117 0.000 0.925 105 L HN 0.215 nan 8.230 nan 0.000 0.446 106 L N -0.223 120.921 121.223 -0.132 0.000 2.027 106 L HA -0.222 4.490 4.340 0.621 0.000 0.206 106 L C 2.701 179.566 176.870 -0.008 0.000 1.074 106 L CA 1.345 56.196 54.840 0.019 0.000 0.745 106 L CB -0.386 41.706 42.059 0.054 0.000 0.898 106 L HN 0.192 nan 8.230 nan 0.000 0.433 107 K N 0.860 121.234 120.400 -0.043 0.000 1.987 107 K HA -0.306 4.386 4.320 0.621 0.000 0.216 107 K C 2.185 178.763 176.600 -0.037 0.000 1.051 107 K CA 2.364 58.629 56.287 -0.037 0.000 0.942 107 K CB -0.131 32.338 32.500 -0.052 0.000 0.722 107 K HN 0.136 nan 8.250 nan 0.000 0.444 108 K N 0.385 120.743 120.400 -0.068 0.000 2.113 108 K HA -0.207 4.486 4.320 0.621 0.000 0.208 108 K C 1.208 177.786 176.600 -0.037 0.000 1.047 108 K CA 2.307 58.554 56.287 -0.066 0.000 0.928 108 K CB -0.163 32.271 32.500 -0.109 0.000 0.716 108 K HN 0.070 nan 8.250 nan 0.000 0.446 109 D N -0.191 120.194 120.400 -0.026 0.000 2.352 109 D HA 0.128 5.140 4.640 0.621 0.000 0.236 109 D C 0.266 176.602 176.300 0.059 0.000 1.148 109 D CA 0.779 54.806 54.000 0.045 0.000 0.844 109 D CB -0.015 40.865 40.800 0.133 0.000 0.933 109 D HN 0.504 nan 8.370 nan 0.000 0.507 110 G N 1.336 110.154 108.800 0.030 0.000 2.283 110 G HA2 -0.281 4.052 3.960 0.621 0.000 0.280 110 G HA3 -0.281 4.052 3.960 0.621 0.000 0.280 110 G C 0.318 175.244 174.900 0.044 0.000 1.029 110 G CA 0.328 45.447 45.100 0.031 0.000 0.840 110 G HN 0.205 nan 8.290 nan 0.000 0.505 111 K N -0.734 119.696 120.400 0.051 0.000 2.185 111 K HA 0.664 5.357 4.320 0.621 0.000 0.240 111 K C 0.677 177.305 176.600 0.046 0.000 0.983 111 K CA -0.987 55.339 56.287 0.065 0.000 0.873 111 K CB 1.769 34.331 32.500 0.103 0.000 1.118 111 K HN 0.042 nan 8.250 nan 0.000 0.441 112 V N 2.274 122.219 119.914 0.052 0.000 2.740 112 V HA 0.002 4.495 4.120 0.621 0.000 0.303 112 V C 0.494 176.610 176.094 0.036 0.000 1.054 112 V CA 0.072 62.396 62.300 0.039 0.000 1.106 112 V CB 0.679 32.530 31.823 0.047 0.000 0.957 112 V HN 0.562 nan 8.190 nan 0.000 0.486 113 Q N 2.031 121.840 119.800 0.015 0.000 2.248 113 Q HA 0.719 5.431 4.340 0.621 0.000 0.263 113 Q C -0.105 175.895 176.000 0.000 0.000 1.007 113 Q CA -0.709 55.097 55.803 0.004 0.000 0.877 113 Q CB 1.780 30.506 28.738 -0.020 0.000 1.315 113 Q HN 0.886 nan 8.270 nan 0.000 0.454 114 A N 0.321 123.139 122.820 -0.003 0.000 2.366 114 A HA 0.179 4.872 4.320 0.621 0.000 0.249 114 A C 1.046 178.590 177.584 -0.066 0.000 1.084 114 A CA 0.124 52.150 52.037 -0.019 0.000 0.794 114 A CB 0.137 19.138 19.000 0.002 0.000 1.034 114 A HN 0.895 nan 8.150 nan 0.000 0.491 115 T N -1.004 113.488 114.554 -0.104 0.000 3.023 115 T HA 0.044 4.767 4.350 0.621 0.000 0.266 115 T C 0.448 175.044 174.700 -0.173 0.000 1.093 115 T CA 0.810 62.837 62.100 -0.122 0.000 1.129 115 T CB -0.428 68.371 68.868 -0.114 0.000 0.899 115 T HN 0.606 nan 8.240 nan 0.000 0.491 116 N N 1.575 120.111 118.700 -0.274 0.000 2.258 116 N HA 0.494 5.606 4.740 0.621 0.000 0.299 116 N C -1.306 174.120 175.510 -0.139 0.000 1.047 116 N CA -0.512 52.358 53.050 -0.299 0.000 0.814 116 N CB 2.479 40.542 38.487 -0.706 0.000 1.413 116 N HN 0.406 nan 8.380 nan 0.000 0.478 117 S N 0.218 115.881 115.700 -0.061 0.000 2.632 117 S HA 0.806 5.649 4.470 0.621 0.000 0.289 117 S C -0.804 173.775 174.600 -0.035 0.000 1.115 117 S CA -0.891 57.278 58.200 -0.053 0.000 0.889 117 S CB 1.457 64.575 63.200 -0.138 0.000 1.116 117 S HN 0.533 nan 8.310 nan 0.000 0.486 118 F N -0.529 119.317 119.950 -0.173 0.000 2.593 118 F HA 0.925 5.825 4.527 0.623 0.000 0.320 118 F C -0.357 175.350 175.800 -0.155 0.000 1.060 118 F CA -0.872 56.966 58.000 -0.270 0.000 0.940 118 F CB 1.362 40.062 39.000 -0.500 0.000 1.268 118 F HN 0.757 nan 8.300 nan 0.000 0.475 119 S N 0.148 115.878 115.700 0.050 0.000 2.726 119 S HA 0.958 5.800 4.470 0.621 0.000 0.308 119 S C -0.010 174.667 174.600 0.129 0.000 1.115 119 S CA -0.560 57.627 58.200 -0.021 0.000 0.965 119 S CB 0.966 64.147 63.200 -0.032 0.000 1.145 119 S HN 2.222 nan 8.310 nan 0.000 0.532 120 G N -0.704 108.126 108.800 0.049 0.000 2.828 120 G HA2 -0.134 4.199 3.960 0.621 0.000 0.463 120 G HA3 -0.134 4.199 3.960 0.621 0.000 0.463 120 G C 0.045 175.042 174.900 0.162 0.000 1.394 120 G CA -0.301 44.863 45.100 0.106 0.000 0.862 120 G HN 1.394 nan 8.290 nan 0.000 0.540 121 V N 1.658 121.665 119.914 0.156 0.000 3.621 121 V HA 0.286 4.779 4.120 0.621 0.000 0.285 121 V C 0.692 176.847 176.094 0.101 0.000 1.346 121 V CA 1.280 63.652 62.300 0.120 0.000 1.104 121 V CB -0.669 31.198 31.823 0.075 0.000 0.913 121 V HN 1.198 nan 8.190 nan 0.000 0.432 122 N N -0.328 118.475 118.700 0.173 0.000 2.636 122 N HA 0.229 5.342 4.740 0.621 0.000 0.261 122 N C -1.883 173.624 175.510 -0.005 0.000 1.195 122 N CA -0.427 52.676 53.050 0.088 0.000 0.902 122 N CB 2.331 40.935 38.487 0.195 0.000 1.627 122 N HN -0.013 nan 8.380 nan 0.000 0.491 123 Y N 0.766 120.790 120.300 -0.460 0.000 2.482 123 Y HA 0.567 5.490 4.550 0.622 0.000 0.334 123 Y C -1.978 173.641 175.900 -0.469 0.000 1.091 123 Y CA -1.037 56.779 58.100 -0.474 0.000 1.027 123 Y CB 1.308 39.204 38.460 -0.939 0.000 1.306 123 Y HN 0.605 nan 8.280 nan 0.000 0.446 124 W N 8.378 129.131 121.300 -0.912 0.000 2.367 124 W HA 0.335 5.363 4.660 0.613 0.000 0.329 124 W C 0.778 176.632 176.519 -1.109 0.000 1.066 124 W CA -0.508 56.395 57.345 -0.737 0.000 1.435 124 W CB 1.300 30.507 29.460 -0.421 0.000 1.296 124 W HN 0.658 nan 8.180 nan 0.000 0.401 125 L N 4.228 125.047 121.223 -0.673 0.000 2.093 125 L HA 0.055 4.768 4.340 0.621 0.000 0.208 125 L C 0.402 177.008 176.870 -0.440 0.000 1.085 125 L CA 1.761 56.244 54.840 -0.596 0.000 0.755 125 L CB -0.022 41.762 42.059 -0.459 0.000 0.904 125 L HN 0.073 nan 8.230 nan 0.000 0.435 126 V N 1.282 121.007 119.914 -0.315 0.000 2.447 126 V HA 0.239 4.731 4.120 0.621 0.000 0.292 126 V C -0.136 175.918 176.094 -0.066 0.000 1.021 126 V CA -1.199 60.953 62.300 -0.247 0.000 0.850 126 V CB 1.368 32.967 31.823 -0.373 0.000 1.005 126 V HN 0.096 nan 8.190 nan 0.000 0.426 127 K N 4.524 124.852 120.400 -0.119 0.000 2.491 127 K HA 0.040 4.732 4.320 0.621 0.000 0.279 127 K C 0.735 177.156 176.600 -0.298 0.000 1.026 127 K CA 0.394 56.535 56.287 -0.244 0.000 1.070 127 K CB -0.009 32.344 32.500 -0.244 0.000 0.887 127 K HN 0.753 nan 8.250 nan 0.000 0.481 128 N N 1.890 120.209 118.700 -0.635 0.000 2.753 128 N HA -0.213 4.899 4.740 0.621 0.000 0.251 128 N C -0.020 175.430 175.510 -0.099 0.000 1.097 128 N CA 1.356 54.065 53.050 -0.567 0.000 0.786 128 N CB -0.449 37.817 38.487 -0.368 0.000 1.137 128 N HN 0.650 nan 8.380 nan 0.000 0.566 129 K N -0.371 120.093 120.400 0.107 0.000 2.556 129 K HA 0.339 5.032 4.320 0.621 0.000 0.201 129 K C 0.371 177.003 176.600 0.053 0.000 1.423 129 K CA 0.374 56.692 56.287 0.051 0.000 1.010 129 K CB 1.340 33.808 32.500 -0.053 0.000 1.409 129 K HN 0.052 nan 8.250 nan 0.000 0.538 130 I N 2.370 122.994 120.570 0.090 0.000 2.517 130 I HA 0.217 4.759 4.170 0.621 0.000 0.280 130 I C -0.978 175.006 176.117 -0.222 0.000 1.061 130 I CA -0.476 60.755 61.300 -0.114 0.000 1.091 130 I CB 2.083 39.930 38.000 -0.256 0.000 1.205 130 I HN 0.054 nan 8.210 nan 0.000 0.459 131 E N 5.656 125.586 120.200 -0.450 0.000 2.191 131 E HA 0.573 5.296 4.350 0.621 0.000 0.278 131 E C -1.340 175.004 176.600 -0.426 0.000 0.972 131 E CA -0.651 55.220 56.400 -0.882 0.000 0.804 131 E CB 2.302 31.174 29.700 -1.379 0.000 1.110 131 E HN 0.319 nan 8.360 nan 0.000 0.394 132 V N 5.051 124.711 119.914 -0.423 0.000 2.427 132 V HA 0.438 4.931 4.120 0.621 0.000 0.286 132 V C -0.623 175.437 176.094 -0.057 0.000 1.034 132 V CA -0.641 61.538 62.300 -0.201 0.000 0.893 132 V CB 0.880 32.529 31.823 -0.290 0.000 0.982 132 V HN 0.555 nan 8.190 nan 0.000 0.452 133 F N 5.045 124.955 119.950 -0.067 0.000 2.561 133 F HA 0.556 5.455 4.527 0.619 0.000 0.313 133 F C -1.212 174.647 175.800 0.098 0.000 1.126 133 F CA -1.127 56.882 58.000 0.014 0.000 0.918 133 F CB 1.639 40.667 39.000 0.046 0.000 1.199 133 F HN 0.527 nan 8.300 nan 0.000 0.444 134 Y N 9.148 128.918 120.300 -0.884 0.000 2.404 134 Y HA 0.451 5.373 4.550 0.620 0.000 0.344 134 Y C -1.972 173.316 175.900 -1.020 0.000 0.970 134 Y CA -2.789 54.904 58.100 -0.679 0.000 1.180 134 Y CB 1.170 39.431 38.460 -0.331 0.000 1.138 134 Y HN 0.433 nan 8.280 nan 0.000 0.510 135 P HA 0.253 nan 4.420 nan 0.000 0.251 135 P C 0.060 176.911 177.300 -0.748 0.000 1.223 135 P CA 1.074 63.752 63.100 -0.704 0.000 0.796 135 P CB 0.652 32.038 31.700 -0.523 0.000 1.068 136 G N 0.227 108.218 108.800 -1.348 0.000 2.440 136 G HA2 -0.032 4.301 3.960 0.621 0.000 0.684 136 G HA3 -0.032 4.301 3.960 0.621 0.000 0.684 136 G C -3.456 171.153 174.900 -0.486 0.000 1.309 136 G CA -1.038 43.528 45.100 -0.890 0.000 0.931 136 G HN -0.161 nan 8.290 nan 0.000 0.612 137 P HA 0.479 nan 4.420 nan 0.000 0.269 137 P C 0.868 178.118 177.300 -0.082 0.000 1.215 137 P CA 1.161 64.248 63.100 -0.022 0.000 0.780 137 P CB 1.358 33.076 31.700 0.030 0.000 0.898 138 G N 0.524 109.168 108.800 -0.260 0.000 3.420 138 G HA2 -0.076 4.257 3.960 0.621 0.000 0.142 138 G HA3 -0.076 4.257 3.960 0.621 0.000 0.142 138 G C 0.948 175.138 174.900 -1.183 0.000 1.209 138 G CA 0.247 44.818 45.100 -0.882 0.000 1.454 138 G HN 0.511 nan 8.290 nan 0.000 0.728 139 H N 1.622 119.770 119.070 -1.537 0.000 2.353 139 H HA 0.095 5.024 4.556 0.621 0.000 0.298 139 H C 1.198 176.341 175.328 -0.309 0.000 1.103 139 H CA 2.720 58.218 56.048 -0.916 0.000 1.293 139 H CB -0.132 29.319 29.762 -0.517 0.000 1.372 139 H HN 0.617 nan 8.280 nan 0.000 0.501 140 T N -5.566 108.802 114.554 -0.309 0.000 2.816 140 T HA 0.297 5.020 4.350 0.621 0.000 0.299 140 T C -2.247 172.442 174.700 -0.020 0.000 1.230 140 T CA -1.456 60.556 62.100 -0.146 0.000 1.007 140 T CB 1.964 70.797 68.868 -0.059 0.000 1.289 140 T HN -0.202 nan 8.240 nan 0.000 0.508 141 P HA 0.002 nan 4.420 nan 0.000 0.219 141 P C 0.894 178.271 177.300 0.128 0.000 1.150 141 P CA 1.016 64.148 63.100 0.054 0.000 0.814 141 P CB -0.004 31.697 31.700 0.002 0.000 0.787 142 D N -1.312 119.153 120.400 0.109 0.000 2.349 142 D HA -0.039 4.973 4.640 0.621 0.000 0.214 142 D C -0.021 176.400 176.300 0.201 0.000 1.063 142 D CA -0.265 53.780 54.000 0.074 0.000 0.847 142 D CB -1.308 39.502 40.800 0.017 0.000 0.933 142 D HN 0.325 nan 8.370 nan 0.000 0.513 143 N N 0.923 119.757 118.700 0.222 0.000 2.454 143 N HA 0.151 5.264 4.740 0.621 0.000 0.260 143 N C 0.257 175.853 175.510 0.144 0.000 1.218 143 N CA -0.497 52.648 53.050 0.157 0.000 0.904 143 N CB 1.556 40.085 38.487 0.070 0.000 1.065 143 N HN 0.028 nan 8.380 nan 0.000 0.462 144 V N -0.708 119.281 119.914 0.125 0.000 3.074 144 V HA 0.753 5.245 4.120 0.621 0.000 0.314 144 V C 0.227 176.341 176.094 0.033 0.000 1.117 144 V CA -0.991 61.373 62.300 0.106 0.000 1.014 144 V CB 1.277 33.243 31.823 0.239 0.000 1.057 144 V HN 0.622 nan 8.190 nan 0.000 0.438 145 V N 0.201 120.122 119.914 0.012 0.000 3.096 145 V HA 0.939 5.432 4.120 0.621 0.000 0.319 145 V C -0.464 175.668 176.094 0.062 0.000 1.103 145 V CA -0.766 61.529 62.300 -0.008 0.000 1.016 145 V CB 1.830 33.586 31.823 -0.112 0.000 1.090 145 V HN 0.957 nan 8.190 nan 0.000 0.449 146 V N 2.109 122.073 119.914 0.084 0.000 2.482 146 V HA 0.388 4.880 4.120 0.621 0.000 0.295 146 V C -0.838 175.284 176.094 0.046 0.000 1.026 146 V CA -0.328 62.010 62.300 0.063 0.000 0.856 146 V CB 1.598 33.482 31.823 0.102 0.000 1.001 146 V HN 1.044 nan 8.190 nan 0.000 0.424 147 W N 6.701 127.836 121.300 -0.276 0.000 2.478 147 W HA 0.636 5.677 4.660 0.635 0.000 0.318 147 W C -1.490 174.929 176.519 -0.166 0.000 1.062 147 W CA -0.973 56.191 57.345 -0.303 0.000 1.210 147 W CB 1.692 30.911 29.460 -0.402 0.000 1.325 147 W HN 0.453 nan 8.180 nan 0.000 0.496 148 L N 9.314 130.123 121.223 -0.691 0.000 2.371 148 L HA 0.226 4.939 4.340 0.621 0.000 0.262 148 L C -1.265 174.994 176.870 -1.017 0.000 1.054 148 L CA -1.719 52.743 54.840 -0.630 0.000 0.924 148 L CB 0.969 42.800 42.059 -0.380 0.000 1.295 148 L HN 0.254 nan 8.230 nan 0.000 0.441 149 P HA -0.162 nan 4.420 nan 0.000 0.218 149 P C 0.961 178.060 177.300 -0.334 0.000 1.149 149 P CA 1.249 63.948 63.100 -0.668 0.000 0.817 149 P CB 0.496 32.192 31.700 -0.007 0.000 0.785 150 E N -0.411 119.649 120.200 -0.233 0.000 2.153 150 E HA -0.121 4.601 4.350 0.621 0.000 0.194 150 E C 1.723 178.232 176.600 -0.152 0.000 0.988 150 E CA 0.743 57.060 56.400 -0.139 0.000 0.811 150 E CB -0.059 29.582 29.700 -0.099 0.000 0.746 150 E HN 0.173 nan 8.360 nan 0.000 0.466 151 R N 0.228 120.588 120.500 -0.234 0.000 2.365 151 R HA 0.153 4.865 4.340 0.621 0.000 0.223 151 R C 0.056 176.225 176.300 -0.218 0.000 0.899 151 R CA -0.014 55.974 56.100 -0.186 0.000 1.059 151 R CB 0.146 30.349 30.300 -0.163 0.000 1.086 151 R HN 0.028 nan 8.270 nan 0.000 0.522 152 K N 1.132 121.297 120.400 -0.392 0.000 3.148 152 K HA -0.164 4.529 4.320 0.621 0.000 0.267 152 K C -0.547 175.928 176.600 -0.208 0.000 0.996 152 K CA 0.619 56.685 56.287 -0.368 0.000 0.737 152 K CB -1.587 30.941 32.500 0.048 0.000 1.308 152 K HN 0.228 nan 8.250 nan 0.000 0.470 153 I N 1.359 121.697 120.570 -0.387 0.000 2.362 153 I HA 0.246 4.789 4.170 0.621 0.000 0.289 153 I C -0.315 175.805 176.117 0.005 0.000 0.994 153 I CA -1.159 60.078 61.300 -0.105 0.000 1.158 153 I CB 1.325 39.258 38.000 -0.112 0.000 1.315 153 I HN 0.038 nan 8.210 nan 0.000 0.451 154 L N 7.652 128.986 121.223 0.185 0.000 2.287 154 L HA 0.445 5.158 4.340 0.621 0.000 0.287 154 L C -0.937 175.979 176.870 0.077 0.000 1.022 154 L CA -0.209 54.727 54.840 0.160 0.000 0.814 154 L CB 1.030 43.114 42.059 0.042 0.000 1.217 154 L HN 0.386 nan 8.230 nan 0.000 0.420 155 F N 4.604 124.519 119.950 -0.058 0.000 2.413 155 F HA 0.505 5.410 4.527 0.630 0.000 0.359 155 F C 1.090 176.846 175.800 -0.073 0.000 1.122 155 F CA -0.180 57.776 58.000 -0.073 0.000 1.160 155 F CB 1.284 40.239 39.000 -0.075 0.000 1.146 155 F HN 0.592 nan 8.300 nan 0.000 0.514 156 G N 3.681 112.069 108.800 -0.686 0.000 2.744 156 G HA2 0.353 4.686 3.960 0.621 0.000 0.211 156 G HA3 0.353 4.686 3.960 0.621 0.000 0.211 156 G C 0.924 175.436 174.900 -0.647 0.000 1.146 156 G CA 0.389 45.196 45.100 -0.488 0.000 0.787 156 G HN 1.302 nan 8.290 nan 0.000 0.534 157 G N -0.520 107.473 108.800 -1.345 0.000 2.564 157 G HA2 -0.340 3.993 3.960 0.621 0.000 0.273 157 G HA3 -0.340 3.993 3.960 0.621 0.000 0.273 157 G C 0.968 175.562 174.900 -0.511 0.000 1.242 157 G CA 0.321 44.894 45.100 -0.878 0.000 0.951 157 G HN 0.686 nan 8.290 nan 0.000 0.564 158 C N -0.217 118.796 119.300 -0.478 0.000 2.626 158 C HA 0.347 5.179 4.460 0.621 0.000 0.266 158 C C 2.176 176.948 174.990 -0.363 0.000 1.317 158 C CA 0.938 59.640 59.018 -0.526 0.000 1.716 158 C CB -1.832 25.361 27.740 -0.912 0.000 1.819 158 C HN 0.504 nan 8.230 nan 0.000 0.578 159 F N 1.529 121.290 119.950 -0.314 0.000 2.259 159 F HA 0.210 5.110 4.527 0.621 0.000 0.298 159 F C 1.083 176.946 175.800 0.105 0.000 1.088 159 F CA 1.005 58.952 58.000 -0.087 0.000 1.358 159 F CB 0.092 39.008 39.000 -0.139 0.000 1.040 159 F HN -0.016 nan 8.300 nan 0.000 0.505 160 I N 3.266 123.871 120.570 0.058 0.000 2.322 160 I HA 0.143 4.685 4.170 0.621 0.000 0.292 160 I C -0.469 175.565 176.117 -0.137 0.000 1.060 160 I CA 0.030 61.305 61.300 -0.042 0.000 1.309 160 I CB 0.358 38.296 38.000 -0.103 0.000 1.415 160 I HN 0.049 nan 8.210 nan 0.000 0.492 161 K N 8.651 128.941 120.400 -0.184 0.000 2.827 161 K HA 0.298 4.991 4.320 0.621 0.000 0.186 161 K C -2.093 174.292 176.600 -0.358 0.000 1.093 161 K CA -1.239 54.908 56.287 -0.234 0.000 0.993 161 K CB 1.909 34.311 32.500 -0.162 0.000 1.199 161 K HN 0.217 nan 8.250 nan 0.000 0.598 162 P HA -0.020 nan 4.420 nan 0.000 0.231 162 P C 0.221 177.156 177.300 -0.608 0.000 1.168 162 P CA 0.780 63.470 63.100 -0.683 0.000 0.779 162 P CB 0.143 31.192 31.700 -1.085 0.000 0.844 163 Y N -0.744 119.503 120.300 -0.089 0.000 2.641 163 Y HA 0.607 5.529 4.550 0.620 0.000 0.248 163 Y C 1.165 177.021 175.900 -0.074 0.000 1.170 163 Y CA -0.642 57.416 58.100 -0.070 0.000 1.201 163 Y CB 0.388 38.820 38.460 -0.048 0.000 1.232 163 Y HN -0.082 nan 8.280 nan 0.000 0.537 164 G N -0.404 108.369 108.800 -0.044 0.000 2.326 164 G HA2 0.001 4.333 3.960 0.621 0.000 0.478 164 G HA3 0.001 4.333 3.960 0.621 0.000 0.478 164 G C -0.253 174.585 174.900 -0.104 0.000 1.551 164 G CA -0.929 44.137 45.100 -0.056 0.000 0.946 164 G HN 0.092 nan 8.290 nan 0.000 0.671 165 L N 1.441 122.594 121.223 -0.118 0.000 2.418 165 L HA 0.331 5.044 4.340 0.621 0.000 0.218 165 L C 2.123 179.047 176.870 0.090 0.000 1.125 165 L CA 1.386 56.158 54.840 -0.114 0.000 0.835 165 L CB -0.771 41.172 42.059 -0.194 0.000 0.953 165 L HN 1.769 nan 8.230 nan 0.000 0.454 166 G N 0.928 109.762 108.800 0.057 0.000 2.512 166 G HA2 -0.359 3.974 3.960 0.621 0.000 0.254 166 G HA3 -0.359 3.974 3.960 0.621 0.000 0.254 166 G C -0.068 174.942 174.900 0.184 0.000 1.199 166 G CA 0.055 45.163 45.100 0.015 0.000 0.941 166 G HN 0.381 nan 8.290 nan 0.000 0.569 167 N N 1.373 120.162 118.700 0.148 0.000 2.416 167 N HA 0.371 5.484 4.740 0.621 0.000 0.265 167 N C 1.274 176.990 175.510 0.345 0.000 1.195 167 N CA 0.129 53.392 53.050 0.355 0.000 0.943 167 N CB 0.132 38.771 38.487 0.254 0.000 1.115 167 N HN 0.554 nan 8.380 nan 0.000 0.481 168 L N 2.575 123.981 121.223 0.306 0.000 2.628 168 L HA 0.261 4.973 4.340 0.621 0.000 0.229 168 L C 2.095 179.074 176.870 0.181 0.000 1.137 168 L CA -0.058 54.928 54.840 0.243 0.000 0.909 168 L CB -0.186 42.002 42.059 0.215 0.000 1.137 168 L HN 0.658 nan 8.230 nan 0.000 0.470 169 G N 0.338 109.251 108.800 0.188 0.000 2.503 169 G HA2 -0.238 4.094 3.960 0.621 0.000 0.221 169 G HA3 -0.238 4.094 3.960 0.621 0.000 0.221 169 G C 0.936 175.924 174.900 0.148 0.000 1.131 169 G CA 1.058 46.251 45.100 0.155 0.000 0.756 169 G HN 0.404 nan 8.290 nan 0.000 0.572 170 D N -0.106 120.381 120.400 0.145 0.000 2.563 170 D HA 0.366 5.379 4.640 0.621 0.000 0.237 170 D C 0.858 177.174 176.300 0.026 0.000 1.282 170 D CA -0.026 54.053 54.000 0.132 0.000 0.816 170 D CB 0.837 41.799 40.800 0.271 0.000 1.066 170 D HN 0.319 nan 8.370 nan 0.000 0.501 171 A N 1.233 124.063 122.820 0.016 0.000 2.386 171 A HA 0.226 4.918 4.320 0.621 0.000 0.248 171 A C 0.455 178.067 177.584 0.048 0.000 1.082 171 A CA -0.204 51.828 52.037 -0.007 0.000 0.789 171 A CB 0.513 19.602 19.000 0.149 0.000 1.025 171 A HN 0.025 nan 8.150 nan 0.000 0.490 172 N N 2.480 121.196 118.700 0.026 0.000 2.816 172 N HA 0.151 5.264 4.740 0.621 0.000 0.236 172 N C 0.607 176.219 175.510 0.171 0.000 1.076 172 N CA -0.527 52.566 53.050 0.073 0.000 0.902 172 N CB 0.252 38.760 38.487 0.035 0.000 1.149 172 N HN 0.449 nan 8.380 nan 0.000 0.506 173 I N 1.343 122.034 120.570 0.201 0.000 2.208 173 I HA -0.204 4.339 4.170 0.621 0.000 0.245 173 I C 2.116 178.338 176.117 0.175 0.000 1.097 173 I CA 1.160 62.598 61.300 0.229 0.000 1.363 173 I CB -0.759 37.330 38.000 0.149 0.000 1.051 173 I HN 0.511 nan 8.210 nan 0.000 0.413 174 E N 1.215 121.490 120.200 0.124 0.000 2.072 174 E HA -0.096 4.626 4.350 0.621 0.000 0.191 174 E C 2.161 178.828 176.600 0.112 0.000 0.985 174 E CA 1.671 58.128 56.400 0.095 0.000 0.801 174 E CB -0.206 29.535 29.700 0.068 0.000 0.750 174 E HN 0.367 nan 8.360 nan 0.000 0.452 175 A N -0.054 122.840 122.820 0.123 0.000 2.067 175 A HA -0.084 4.609 4.320 0.621 0.000 0.217 175 A C 1.973 179.676 177.584 0.199 0.000 1.156 175 A CA 0.877 52.986 52.037 0.120 0.000 0.683 175 A CB -1.029 18.018 19.000 0.079 0.000 0.808 175 A HN 0.509 nan 8.150 nan 0.000 0.455 176 W N 1.567 122.880 121.300 0.022 0.000 2.338 176 W HA -0.062 4.970 4.660 0.620 0.000 0.304 176 W C -1.419 175.098 176.519 -0.002 0.000 1.212 176 W CA 1.774 59.120 57.345 0.001 0.000 1.264 176 W CB -1.539 27.874 29.460 -0.077 0.000 1.142 176 W HN 0.278 nan 8.180 nan 0.000 0.512 177 P HA -0.157 nan 4.420 nan 0.000 0.218 177 P C 1.233 178.612 177.300 0.132 0.000 1.149 177 P CA 2.558 65.721 63.100 0.105 0.000 0.817 177 P CB -0.091 31.632 31.700 0.039 0.000 0.785 178 K N -0.743 119.737 120.400 0.135 0.000 2.031 178 K HA -0.008 4.685 4.320 0.621 0.000 0.205 178 K C 2.238 178.918 176.600 0.133 0.000 1.049 178 K CA 1.315 57.663 56.287 0.102 0.000 0.939 178 K CB -0.959 31.582 32.500 0.069 0.000 0.717 178 K HN -0.053 nan 8.250 nan 0.000 0.438 179 S N 1.369 117.179 115.700 0.183 0.000 2.372 179 S HA -0.244 4.598 4.470 0.621 0.000 0.227 179 S C 2.252 177.070 174.600 0.364 0.000 1.044 179 S CA 1.585 59.907 58.200 0.205 0.000 1.050 179 S CB -0.469 62.900 63.200 0.282 0.000 0.901 179 S HN 0.494 nan 8.310 nan 0.000 0.447 180 A N 0.940 124.086 122.820 0.542 0.000 1.930 180 A HA -0.059 4.634 4.320 0.621 0.000 0.217 180 A C 2.038 179.758 177.584 0.227 0.000 1.175 180 A CA 1.681 54.013 52.037 0.490 0.000 0.627 180 A CB -0.416 18.755 19.000 0.284 0.000 0.815 180 A HN 0.434 nan 8.150 nan 0.000 0.443 181 K N -0.764 119.723 120.400 0.145 0.000 2.057 181 K HA -0.103 4.590 4.320 0.621 0.000 0.206 181 K C 1.864 178.493 176.600 0.048 0.000 1.050 181 K CA 1.395 57.725 56.287 0.071 0.000 0.935 181 K CB -0.270 32.258 32.500 0.048 0.000 0.715 181 K HN 0.391 nan 8.250 nan 0.000 0.439 182 L N 0.822 122.079 121.223 0.058 0.000 2.056 182 L HA -0.087 4.625 4.340 0.621 0.000 0.207 182 L C 1.888 178.765 176.870 0.013 0.000 1.078 182 L CA 1.418 56.274 54.840 0.027 0.000 0.749 182 L CB -0.608 41.478 42.059 0.045 0.000 0.901 182 L HN 0.197 nan 8.230 nan 0.000 0.433 183 L N 0.037 121.303 121.223 0.072 0.000 2.046 183 L HA -0.214 4.499 4.340 0.621 0.000 0.208 183 L C 2.590 179.475 176.870 0.026 0.000 1.077 183 L CA 2.134 57.022 54.840 0.079 0.000 0.747 183 L CB -0.776 41.346 42.059 0.104 0.000 0.896 183 L HN 0.427 nan 8.230 nan 0.000 0.432 184 K N -1.225 119.197 120.400 0.037 0.000 2.147 184 K HA -0.129 4.563 4.320 0.621 0.000 0.205 184 K C 1.959 178.519 176.600 -0.067 0.000 1.049 184 K CA 1.481 57.769 56.287 0.002 0.000 0.936 184 K CB -0.017 32.492 32.500 0.016 0.000 0.722 184 K HN 0.425 nan 8.250 nan 0.000 0.446 185 S N 0.877 116.522 115.700 -0.093 0.000 2.345 185 S HA -0.129 4.714 4.470 0.621 0.000 0.220 185 S C 1.815 176.256 174.600 -0.265 0.000 1.031 185 S CA 1.338 59.453 58.200 -0.141 0.000 0.996 185 S CB -0.217 62.913 63.200 -0.116 0.000 0.882 185 S HN 0.358 nan 8.310 nan 0.000 0.445 186 K N -0.005 120.146 120.400 -0.415 0.000 2.148 186 K HA -0.067 4.626 4.320 0.621 0.000 0.204 186 K C 0.232 176.199 176.600 -1.054 0.000 1.050 186 K CA 1.132 56.937 56.287 -0.804 0.000 0.942 186 K CB -0.025 31.761 32.500 -1.190 0.000 0.724 186 K HN 0.385 nan 8.250 nan 0.000 0.446 187 Y N -0.807 119.241 120.300 -0.420 0.000 2.716 187 Y HA 0.297 5.221 4.550 0.623 0.000 0.260 187 Y C 1.428 177.154 175.900 -0.291 0.000 1.141 187 Y CA -0.408 57.378 58.100 -0.522 0.000 1.168 187 Y CB 0.614 38.727 38.460 -0.577 0.000 1.189 187 Y HN 0.085 nan 8.280 nan 0.000 0.549 188 G N 0.920 109.647 108.800 -0.122 0.000 2.485 188 G HA2 -0.266 4.067 3.960 0.621 0.000 0.221 188 G HA3 -0.266 4.067 3.960 0.621 0.000 0.221 188 G C 1.522 176.410 174.900 -0.019 0.000 1.115 188 G CA 0.833 45.898 45.100 -0.058 0.000 0.751 188 G HN 0.395 nan 8.290 nan 0.000 0.567 189 K N 0.647 121.034 120.400 -0.021 0.000 2.458 189 K HA 0.499 5.191 4.320 0.621 0.000 0.194 189 K C 0.975 177.673 176.600 0.163 0.000 1.024 189 K CA 0.195 56.515 56.287 0.054 0.000 1.108 189 K CB 0.340 32.872 32.500 0.053 0.000 0.846 189 K HN 0.217 nan 8.250 nan 0.000 0.518 190 A N 2.275 125.206 122.820 0.185 0.000 2.531 190 A HA -0.005 4.687 4.320 0.621 0.000 0.236 190 A C 0.747 178.445 177.584 0.191 0.000 1.062 190 A CA 0.028 52.267 52.037 0.336 0.000 0.760 190 A CB 0.324 19.501 19.000 0.296 0.000 0.995 190 A HN 0.310 nan 8.150 nan 0.000 0.501 191 K N 0.657 121.157 120.400 0.165 0.000 2.262 191 K HA 0.247 4.940 4.320 0.621 0.000 0.200 191 K C -0.321 176.317 176.600 0.062 0.000 1.049 191 K CA 0.775 57.114 56.287 0.085 0.000 0.979 191 K CB -0.028 32.504 32.500 0.053 0.000 0.773 191 K HN 0.640 nan 8.250 nan 0.000 0.474 192 L N 0.693 121.958 121.223 0.071 0.000 2.445 192 L HA 0.399 5.112 4.340 0.621 0.000 0.262 192 L C -1.205 175.696 176.870 0.052 0.000 0.974 192 L CA -1.090 53.774 54.840 0.040 0.000 0.822 192 L CB 2.610 44.677 42.059 0.014 0.000 1.339 192 L HN -0.308 nan 8.230 nan 0.000 0.409 193 V N 2.905 122.831 119.914 0.019 0.000 2.487 193 V HA 0.411 4.903 4.120 0.621 0.000 0.298 193 V C -0.332 175.737 176.094 -0.042 0.000 1.028 193 V CA -0.667 61.629 62.300 -0.006 0.000 0.860 193 V CB 2.186 33.996 31.823 -0.022 0.000 0.991 193 V HN 0.417 nan 8.190 nan 0.000 0.427 194 V N 7.865 127.752 119.914 -0.045 0.000 2.294 194 V HA 0.356 4.849 4.120 0.621 0.000 0.272 194 V C -2.262 173.703 176.094 -0.215 0.000 1.027 194 V CA -1.699 60.570 62.300 -0.051 0.000 0.823 194 V CB 1.330 33.238 31.823 0.142 0.000 1.030 194 V HN 0.722 nan 8.190 nan 0.000 0.457 195 P HA 0.322 nan 4.420 nan 0.000 0.276 195 P C 0.826 177.927 177.300 -0.332 0.000 1.252 195 P CA -0.241 62.665 63.100 -0.324 0.000 0.802 195 P CB 1.020 32.571 31.700 -0.248 0.000 1.035 196 S N -0.289 115.179 115.700 -0.387 0.000 2.371 196 S HA -0.112 4.730 4.470 0.621 0.000 0.224 196 S C 1.133 175.499 174.600 -0.391 0.000 1.029 196 S CA 1.201 59.149 58.200 -0.419 0.000 0.978 196 S CB -0.625 62.159 63.200 -0.694 0.000 0.833 196 S HN 0.559 nan 8.310 nan 0.000 0.466 197 H N -0.243 118.787 119.070 -0.066 0.000 3.046 197 H HA 0.352 5.282 4.556 0.623 0.000 0.262 197 H C 0.764 176.090 175.328 -0.003 0.000 1.044 197 H CA 0.336 56.390 56.048 0.009 0.000 1.209 197 H CB 0.386 30.109 29.762 -0.066 0.000 1.507 197 H HN 0.381 nan 8.280 nan 0.000 0.507 198 S N -0.035 115.659 115.700 -0.009 0.000 2.786 198 S HA 0.447 5.289 4.470 0.621 0.000 0.307 198 S C 0.084 174.568 174.600 -0.194 0.000 1.121 198 S CA -0.829 57.380 58.200 0.016 0.000 0.975 198 S CB 2.721 66.035 63.200 0.190 0.000 1.220 198 S HN -0.005 nan 8.310 nan 0.000 0.550 199 E N 0.049 120.194 120.200 -0.092 0.000 2.280 199 E HA 0.461 5.183 4.350 0.621 0.000 0.261 199 E C -0.501 176.025 176.600 -0.123 0.000 1.088 199 E CA -0.776 55.523 56.400 -0.169 0.000 0.915 199 E CB 1.247 30.927 29.700 -0.034 0.000 1.141 199 E HN 0.525 nan 8.360 nan 0.000 0.433 200 V N 1.438 121.285 119.914 -0.112 0.000 2.901 200 V HA 0.456 4.949 4.120 0.621 0.000 0.307 200 V C 0.446 176.524 176.094 -0.027 0.000 1.084 200 V CA 1.464 63.724 62.300 -0.067 0.000 1.184 200 V CB 0.267 32.065 31.823 -0.041 0.000 0.941 200 V HN 0.682 nan 8.190 nan 0.000 0.493 201 G N 4.477 113.264 108.800 -0.022 0.000 2.911 201 G HA2 0.624 4.957 3.960 0.621 0.000 0.299 201 G HA3 0.624 4.957 3.960 0.621 0.000 0.299 201 G C -1.240 173.660 174.900 0.001 0.000 1.283 201 G CA 0.021 45.120 45.100 -0.001 0.000 0.805 201 G HN 0.836 nan 8.290 nan 0.000 0.548 202 D N -1.524 118.880 120.400 0.007 0.000 2.607 202 D HA 0.546 5.559 4.640 0.621 0.000 0.253 202 D C 1.540 177.848 176.300 0.014 0.000 1.171 202 D CA 0.230 54.240 54.000 0.016 0.000 1.084 202 D CB 0.473 41.285 40.800 0.021 0.000 1.203 202 D HN 0.623 nan 8.370 nan 0.000 0.629 203 A N -0.494 122.340 122.820 0.024 0.000 2.178 203 A HA -0.072 4.620 4.320 0.621 0.000 0.218 203 A C 1.902 179.487 177.584 0.003 0.000 1.157 203 A CA 1.481 53.530 52.037 0.019 0.000 0.689 203 A CB -1.144 17.872 19.000 0.026 0.000 0.787 203 A HN 0.434 nan 8.150 nan 0.000 0.465 204 S N 0.542 116.242 115.700 -0.000 0.000 2.387 204 S HA -0.187 4.656 4.470 0.621 0.000 0.230 204 S C 1.631 176.213 174.600 -0.029 0.000 1.035 204 S CA 1.570 59.765 58.200 -0.009 0.000 1.014 204 S CB -0.551 62.650 63.200 0.001 0.000 0.836 204 S HN 0.624 nan 8.310 nan 0.000 0.466 205 L N 0.878 122.076 121.223 -0.041 0.000 2.265 205 L HA -0.065 4.647 4.340 0.621 0.000 0.215 205 L C 2.076 178.902 176.870 -0.073 0.000 1.117 205 L CA 0.765 55.551 54.840 -0.090 0.000 0.782 205 L CB -0.771 41.225 42.059 -0.104 0.000 0.914 205 L HN 0.311 nan 8.230 nan 0.000 0.441 206 L N -0.070 121.137 121.223 -0.027 0.000 2.109 206 L HA -0.180 4.533 4.340 0.621 0.000 0.207 206 L C 2.670 179.533 176.870 -0.012 0.000 1.086 206 L CA 1.154 55.997 54.840 0.006 0.000 0.760 206 L CB -0.426 41.650 42.059 0.028 0.000 0.910 206 L HN 0.224 nan 8.230 nan 0.000 0.437 207 K N 0.930 121.314 120.400 -0.026 0.000 2.025 207 K HA -0.115 4.577 4.320 0.621 0.000 0.207 207 K C 2.112 178.674 176.600 -0.065 0.000 1.049 207 K CA 1.126 57.392 56.287 -0.035 0.000 0.933 207 K CB -0.078 32.406 32.500 -0.026 0.000 0.714 207 K HN 0.156 nan 8.250 nan 0.000 0.438 208 L N 0.543 121.716 121.223 -0.083 0.000 2.131 208 L HA -0.158 4.554 4.340 0.621 0.000 0.210 208 L C 2.280 179.044 176.870 -0.177 0.000 1.092 208 L CA 1.407 56.176 54.840 -0.117 0.000 0.759 208 L CB -0.675 41.304 42.059 -0.134 0.000 0.903 208 L HN 0.302 nan 8.230 nan 0.000 0.435 209 T N 0.312 114.756 114.554 -0.182 0.000 2.777 209 T HA -0.158 4.565 4.350 0.621 0.000 0.266 209 T C 1.811 176.344 174.700 -0.279 0.000 1.040 209 T CA 1.207 63.156 62.100 -0.251 0.000 1.141 209 T CB -0.173 68.593 68.868 -0.169 0.000 0.868 209 T HN 0.136 nan 8.240 nan 0.000 0.444 210 L N 1.843 122.973 121.223 -0.155 0.000 1.994 210 L HA -0.048 4.664 4.340 0.621 0.000 0.208 210 L C 2.238 179.011 176.870 -0.162 0.000 1.071 210 L CA 1.834 56.597 54.840 -0.128 0.000 0.745 210 L CB -0.964 41.068 42.059 -0.046 0.000 0.892 210 L HN 0.259 nan 8.230 nan 0.000 0.431 211 E N -0.760 119.359 120.200 -0.134 0.000 2.097 211 E HA -0.278 4.445 4.350 0.621 0.000 0.196 211 E C 2.084 178.580 176.600 -0.174 0.000 1.000 211 E CA 1.516 57.841 56.400 -0.125 0.000 0.804 211 E CB -0.251 29.394 29.700 -0.092 0.000 0.740 211 E HN 0.635 nan 8.360 nan 0.000 0.454 212 Q N -0.005 119.650 119.800 -0.242 0.000 2.123 212 Q HA -0.056 4.656 4.340 0.621 0.000 0.199 212 Q C 2.272 178.036 176.000 -0.395 0.000 0.966 212 Q CA 1.129 56.758 55.803 -0.290 0.000 0.845 212 Q CB -0.212 28.332 28.738 -0.323 0.000 0.907 212 Q HN 0.263 nan 8.270 nan 0.000 0.439 213 A N 0.598 123.096 122.820 -0.538 0.000 1.902 213 A HA -0.133 4.559 4.320 0.621 0.000 0.217 213 A C 2.429 179.847 177.584 -0.277 0.000 1.181 213 A CA 1.590 53.267 52.037 -0.600 0.000 0.623 213 A CB -0.671 17.911 19.000 -0.695 0.000 0.818 213 A HN 0.200 nan 8.150 nan 0.000 0.443 214 V N 0.332 120.133 119.914 -0.189 0.000 2.358 214 V HA -0.234 4.259 4.120 0.621 0.000 0.246 214 V C 2.549 178.588 176.094 -0.091 0.000 1.047 214 V CA 2.231 64.469 62.300 -0.103 0.000 1.035 214 V CB -0.621 31.157 31.823 -0.075 0.000 0.658 214 V HN 0.651 nan 8.190 nan 0.000 0.452 215 K N 0.325 120.659 120.400 -0.110 0.000 2.057 215 K HA -0.152 4.540 4.320 0.621 0.000 0.207 215 K C 2.114 178.663 176.600 -0.085 0.000 1.049 215 K CA 1.640 57.875 56.287 -0.087 0.000 0.931 215 K CB -0.626 31.820 32.500 -0.090 0.000 0.714 215 K HN 0.483 nan 8.250 nan 0.000 0.440 216 G N 2.152 110.873 108.800 -0.131 0.000 2.639 216 G HA2 -0.308 4.024 3.960 0.621 0.000 0.216 216 G HA3 -0.308 4.024 3.960 0.621 0.000 0.216 216 G C 1.395 176.266 174.900 -0.049 0.000 1.267 216 G CA 1.037 46.073 45.100 -0.107 0.000 0.801 216 G HN 0.345 nan 8.290 nan 0.000 0.592 217 L N 1.268 122.466 121.223 -0.042 0.000 2.081 217 L HA -0.086 4.627 4.340 0.621 0.000 0.212 217 L C 2.337 179.204 176.870 -0.005 0.000 1.080 217 L CA 2.350 57.188 54.840 -0.003 0.000 0.754 217 L CB -1.054 41.010 42.059 0.008 0.000 0.893 217 L HN 0.375 nan 8.230 nan 0.000 0.433 218 N N -0.781 117.907 118.700 -0.019 0.000 2.104 218 N HA -0.227 4.886 4.740 0.621 0.000 0.190 218 N C 1.702 177.207 175.510 -0.008 0.000 1.024 218 N CA 1.468 54.510 53.050 -0.013 0.000 0.853 218 N CB -0.104 38.371 38.487 -0.020 0.000 1.008 218 N HN 0.467 nan 8.380 nan 0.000 0.424 219 E N 0.175 120.368 120.200 -0.012 0.000 2.153 219 E HA -0.124 4.598 4.350 0.621 0.000 0.194 219 E C 1.393 177.996 176.600 0.004 0.000 0.988 219 E CA 1.004 57.401 56.400 -0.005 0.000 0.811 219 E CB 0.015 29.710 29.700 -0.008 0.000 0.746 219 E HN 0.288 nan 8.360 nan 0.000 0.466 220 S N 0.364 116.070 115.700 0.009 0.000 2.881 220 S HA -0.007 4.835 4.470 0.621 0.000 0.228 220 S C -0.031 174.579 174.600 0.017 0.000 0.965 220 S CA -0.100 58.111 58.200 0.019 0.000 0.998 220 S CB -0.546 62.672 63.200 0.029 0.000 0.795 220 S HN 0.166 nan 8.310 nan 0.000 0.518 221 K N 0.000 120.407 120.400 0.012 0.000 2.780 221 K HA 0.000 4.693 4.320 0.621 0.000 0.191 221 K CA 0.000 56.294 56.287 0.011 0.000 0.838 221 K CB 0.000 32.507 32.500 0.012 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543