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 8tim_1_A DATA FIRST_RESID 2 DATA SEQUENCE APRKFFVGGN WKMNGDKKSL GELIHTLNGA KLSADTEVVC GAPSIYLDFA DATA SEQUENCE RQKLDAKIGV AAQNCYKVPK GAFTGEISPA MIKDIGAAWV ILGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALAEGL GVIACIGEKL DEREAGITEK VVFEQTKAIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGKTATPQQA QEVHEKLRGW LKTHVSDAVA DATA SEQUENCE QSTRIIYGGS VTGGNCKELA SQHDVDGFLV GGASLKPEFV DIINAKH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.611 177.584 0.044 0.000 1.274 2 A CA 0.000 52.061 52.037 0.041 0.000 0.836 2 A CB 0.000 19.028 19.000 0.047 0.000 0.831 3 P HA 0.186 nan 4.420 nan 0.000 0.246 3 P C -0.443 176.893 177.300 0.060 0.000 1.675 3 P CA -0.086 63.041 63.100 0.044 0.000 0.908 3 P CB -0.685 31.038 31.700 0.038 0.000 1.890 4 R N 1.258 121.800 120.500 0.070 0.000 3.097 4 R HA -0.171 4.168 4.340 -0.002 0.000 0.253 4 R C 0.705 177.079 176.300 0.123 0.000 0.766 4 R CA 0.664 56.820 56.100 0.093 0.000 1.062 4 R CB -0.146 30.206 30.300 0.086 0.000 0.935 4 R HN 0.316 nan 8.270 nan 0.000 0.388 5 K N 4.142 124.629 120.400 0.146 0.000 2.339 5 K HA 0.040 4.359 4.320 -0.002 0.000 0.286 5 K C -0.446 176.302 176.600 0.248 0.000 1.050 5 K CA -0.450 55.950 56.287 0.188 0.000 0.956 5 K CB 0.424 33.028 32.500 0.173 0.000 0.990 5 K HN 0.306 nan 8.250 nan 0.000 0.475 6 F N 5.318 125.322 119.950 0.091 0.000 2.612 6 F HA 0.091 4.617 4.527 -0.002 0.000 0.389 6 F C -0.783 175.090 175.800 0.121 0.000 1.055 6 F CA 0.323 58.375 58.000 0.087 0.000 1.232 6 F CB 0.095 39.125 39.000 0.050 0.000 1.044 6 F HN 0.478 nan 8.300 nan 0.000 0.560 7 F N 6.183 125.842 119.950 -0.484 0.000 2.495 7 F HA 0.665 5.191 4.527 -0.001 0.000 0.327 7 F C -1.473 173.995 175.800 -0.554 0.000 1.103 7 F CA -0.851 56.904 58.000 -0.409 0.000 0.949 7 F CB 1.373 40.219 39.000 -0.256 0.000 1.142 7 F HN 0.125 nan 8.300 nan 0.000 0.457 8 V N 4.630 124.106 119.914 -0.729 0.000 2.569 8 V HA 0.647 4.766 4.120 -0.002 0.000 0.301 8 V C -0.136 175.756 176.094 -0.336 0.000 1.044 8 V CA -0.744 61.344 62.300 -0.352 0.000 0.874 8 V CB 1.538 33.178 31.823 -0.306 0.000 1.002 8 V HN 0.986 nan 8.190 nan 0.000 0.424 9 G N 2.255 111.051 108.800 -0.008 0.000 2.416 9 G HA2 0.606 4.565 3.960 -0.002 0.000 0.324 9 G HA3 0.606 4.565 3.960 -0.002 0.000 0.324 9 G C -0.047 174.942 174.900 0.148 0.000 1.194 9 G CA -0.461 44.656 45.100 0.029 0.000 0.922 9 G HN 1.027 nan 8.290 nan 0.000 0.467 10 G N 1.165 109.978 108.800 0.021 0.000 2.428 10 G HA2 0.345 4.304 3.960 -0.002 0.000 0.320 10 G HA3 0.345 4.304 3.960 -0.002 0.000 0.320 10 G C -0.326 174.364 174.900 -0.349 0.000 1.098 10 G CA -0.578 44.393 45.100 -0.214 0.000 0.984 10 G HN 0.500 nan 8.290 nan 0.000 0.444 11 N N 2.733 121.344 118.700 -0.149 0.000 2.645 11 N HA 0.092 4.831 4.740 -0.002 0.000 0.233 11 N C 0.657 176.198 175.510 0.051 0.000 1.058 11 N CA -1.035 51.937 53.050 -0.130 0.000 0.942 11 N CB 0.385 38.826 38.487 -0.078 0.000 1.210 11 N HN 0.520 nan 8.380 nan 0.000 0.512 12 W N 3.121 124.353 121.300 -0.113 0.000 2.525 12 W HA 0.066 4.725 4.660 -0.002 0.000 0.259 12 W C 1.207 177.688 176.519 -0.063 0.000 1.253 12 W CA -0.231 57.059 57.345 -0.091 0.000 1.262 12 W CB -0.793 28.634 29.460 -0.056 0.000 1.122 12 W HN 0.498 nan 8.180 nan 0.000 0.607 13 K N -1.957 118.514 120.400 0.119 0.000 1.705 13 K HA -0.318 4.000 4.320 -0.002 0.000 0.508 13 K C 0.170 176.826 176.600 0.095 0.000 1.840 13 K CA 1.461 57.779 56.287 0.050 0.000 0.816 13 K CB -1.352 31.170 32.500 0.036 0.000 1.348 13 K HN -0.012 nan 8.250 nan 0.000 0.681 14 M N 2.293 121.935 119.600 0.071 0.000 3.561 14 M HA 0.160 4.639 4.480 -0.002 0.000 0.230 14 M C -1.149 175.199 176.300 0.078 0.000 1.387 14 M CA 0.076 55.419 55.300 0.072 0.000 1.570 14 M CB -0.345 32.286 32.600 0.052 0.000 1.057 14 M HN 0.286 nan 8.290 nan 0.000 0.607 15 N N 0.861 119.626 118.700 0.109 0.000 2.357 15 N HA 0.725 5.464 4.740 -0.002 0.000 0.284 15 N C -0.485 175.061 175.510 0.060 0.000 1.236 15 N CA 0.200 53.284 53.050 0.057 0.000 0.774 15 N CB 2.121 40.608 38.487 -0.000 0.000 1.534 15 N HN 0.619 nan 8.380 nan 0.000 0.478 16 G N 0.870 109.659 108.800 -0.017 0.000 2.795 16 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.664 16 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.664 16 G C -1.488 173.403 174.900 -0.014 0.000 1.381 16 G CA -0.119 44.926 45.100 -0.092 0.000 0.853 16 G HN 0.935 nan 8.290 nan 0.000 0.545 17 D N -1.694 118.574 120.400 -0.221 0.000 2.599 17 D HA 0.573 5.211 4.640 -0.002 0.000 0.252 17 D C 0.915 176.860 176.300 -0.592 0.000 1.232 17 D CA -0.688 53.128 54.000 -0.306 0.000 0.819 17 D CB 1.132 41.864 40.800 -0.112 0.000 1.401 17 D HN 0.525 nan 8.370 nan 0.000 0.429 18 K N -0.229 119.735 120.400 -0.727 0.000 2.127 18 K HA -0.266 4.053 4.320 -0.002 0.000 0.208 18 K C 1.665 178.052 176.600 -0.355 0.000 1.047 18 K CA 1.796 57.599 56.287 -0.806 0.000 0.927 18 K CB -0.022 32.038 32.500 -0.733 0.000 0.716 18 K HN 0.468 nan 8.250 nan 0.000 0.450 19 K N 0.535 120.797 120.400 -0.231 0.000 1.967 19 K HA -0.140 4.179 4.320 -0.002 0.000 0.212 19 K C 2.065 178.595 176.600 -0.116 0.000 1.044 19 K CA 2.165 58.379 56.287 -0.122 0.000 0.942 19 K CB -0.229 32.214 32.500 -0.094 0.000 0.726 19 K HN 0.111 nan 8.250 nan 0.000 0.440 20 S N 1.076 116.688 115.700 -0.147 0.000 2.400 20 S HA -0.223 4.246 4.470 -0.002 0.000 0.234 20 S C 1.953 176.441 174.600 -0.186 0.000 1.049 20 S CA 1.469 59.576 58.200 -0.154 0.000 1.039 20 S CB -0.607 62.490 63.200 -0.172 0.000 0.856 20 S HN 0.252 nan 8.310 nan 0.000 0.465 21 L N 2.291 123.378 121.223 -0.226 0.000 2.023 21 L HA 0.223 4.562 4.340 -0.002 0.000 0.205 21 L C 2.786 179.627 176.870 -0.050 0.000 1.073 21 L CA 1.855 56.547 54.840 -0.246 0.000 0.745 21 L CB -1.681 40.191 42.059 -0.312 0.000 0.900 21 L HN 0.426 nan 8.230 nan 0.000 0.435 22 G N -1.183 107.680 108.800 0.104 0.000 2.442 22 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.219 22 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.219 22 G C 1.436 176.382 174.900 0.076 0.000 1.141 22 G CA 0.900 46.105 45.100 0.175 0.000 0.763 22 G HN 0.466 nan 8.290 nan 0.000 0.554 23 E N -0.005 120.203 120.200 0.013 0.000 2.049 23 E HA -0.112 4.237 4.350 -0.002 0.000 0.198 23 E C 2.449 179.065 176.600 0.027 0.000 1.007 23 E CA 0.730 57.137 56.400 0.012 0.000 0.809 23 E CB -0.315 29.367 29.700 -0.031 0.000 0.749 23 E HN 0.309 nan 8.360 nan 0.000 0.450 24 L N 0.745 121.934 121.223 -0.057 0.000 1.978 24 L HA -0.290 4.049 4.340 -0.002 0.000 0.218 24 L C 2.484 179.364 176.870 0.016 0.000 1.075 24 L CA 1.639 56.426 54.840 -0.088 0.000 0.767 24 L CB -0.367 41.521 42.059 -0.285 0.000 0.890 24 L HN 0.232 nan 8.230 nan 0.000 0.434 25 I N -1.269 119.329 120.570 0.046 0.000 2.208 25 I HA -0.375 3.794 4.170 -0.002 0.000 0.245 25 I C 2.473 178.641 176.117 0.086 0.000 1.097 25 I CA 1.501 62.862 61.300 0.101 0.000 1.363 25 I CB -0.463 37.591 38.000 0.090 0.000 1.051 25 I HN 0.352 nan 8.210 nan 0.000 0.413 26 H N 0.823 119.900 119.070 0.011 0.000 2.290 26 H HA -0.166 4.389 4.556 -0.002 0.000 0.298 26 H C 2.246 177.582 175.328 0.015 0.000 1.087 26 H CA 2.292 58.345 56.048 0.008 0.000 1.291 26 H CB -0.295 29.468 29.762 0.002 0.000 1.369 26 H HN 0.149 nan 8.280 nan 0.000 0.492 27 T N 1.283 115.859 114.554 0.037 0.000 2.897 27 T HA -0.111 4.238 4.350 -0.002 0.000 0.271 27 T C 1.901 176.596 174.700 -0.010 0.000 1.084 27 T CA 0.954 63.056 62.100 0.002 0.000 1.123 27 T CB -0.107 68.785 68.868 0.040 0.000 0.865 27 T HN 0.138 nan 8.240 nan 0.000 0.496 28 L N 1.119 122.351 121.223 0.016 0.000 2.130 28 L HA 0.205 4.544 4.340 -0.002 0.000 0.200 28 L C 2.147 179.016 176.870 -0.002 0.000 1.075 28 L CA 1.337 56.208 54.840 0.051 0.000 0.768 28 L CB -1.248 40.891 42.059 0.134 0.000 0.933 28 L HN 0.104 nan 8.230 nan 0.000 0.451 29 N N 0.277 118.958 118.700 -0.032 0.000 2.149 29 N HA -0.136 4.603 4.740 -0.002 0.000 0.188 29 N C 1.713 177.161 175.510 -0.104 0.000 1.019 29 N CA 1.489 54.501 53.050 -0.063 0.000 0.857 29 N CB -0.292 38.146 38.487 -0.080 0.000 0.997 29 N HN 0.419 nan 8.380 nan 0.000 0.426 30 G N -0.510 108.191 108.800 -0.165 0.000 2.494 30 G HA2 0.220 4.178 3.960 -0.002 0.000 0.216 30 G HA3 0.220 4.178 3.960 -0.002 0.000 0.216 30 G C 0.555 175.403 174.900 -0.086 0.000 1.140 30 G CA 0.505 45.505 45.100 -0.166 0.000 0.801 30 G HN 0.490 nan 8.290 nan 0.000 0.536 31 A N 0.039 122.824 122.820 -0.059 0.000 2.455 31 A HA 0.475 4.794 4.320 -0.002 0.000 0.244 31 A C 0.111 177.674 177.584 -0.036 0.000 1.099 31 A CA 0.151 52.166 52.037 -0.036 0.000 0.786 31 A CB 0.208 19.195 19.000 -0.022 0.000 1.051 31 A HN 0.266 nan 8.150 nan 0.000 0.508 32 K N 0.299 120.680 120.400 -0.032 0.000 2.292 32 K HA 0.525 4.844 4.320 -0.002 0.000 0.270 32 K C -1.304 175.271 176.600 -0.042 0.000 1.062 32 K CA 0.230 56.500 56.287 -0.028 0.000 0.916 32 K CB 0.695 33.186 32.500 -0.016 0.000 1.166 32 K HN 0.527 nan 8.250 nan 0.000 0.458 33 L N 0.558 121.753 121.223 -0.047 0.000 2.370 33 L HA 0.539 4.878 4.340 -0.002 0.000 0.266 33 L C 0.036 176.868 176.870 -0.062 0.000 1.002 33 L CA -1.139 53.655 54.840 -0.077 0.000 0.818 33 L CB 1.901 43.904 42.059 -0.093 0.000 1.325 33 L HN 0.396 nan 8.230 nan 0.000 0.418 34 S N 0.521 116.162 115.700 -0.098 0.000 2.584 34 S HA 0.782 5.251 4.470 -0.002 0.000 0.273 34 S C 0.180 174.776 174.600 -0.006 0.000 1.311 34 S CA -0.503 57.673 58.200 -0.039 0.000 1.034 34 S CB 1.486 64.635 63.200 -0.085 0.000 0.939 34 S HN 0.883 nan 8.310 nan 0.000 0.513 35 A N 0.762 123.603 122.820 0.034 0.000 2.272 35 A HA 0.631 4.950 4.320 -0.002 0.000 0.275 35 A C 0.840 178.472 177.584 0.080 0.000 1.096 35 A CA 0.123 52.184 52.037 0.041 0.000 0.822 35 A CB 0.058 19.088 19.000 0.050 0.000 1.088 35 A HN 1.122 nan 8.150 nan 0.000 0.495 36 D N -2.434 118.024 120.400 0.097 0.000 1.874 36 D HA -0.139 4.500 4.640 -0.002 0.000 0.249 36 D C 0.115 176.525 176.300 0.183 0.000 0.589 36 D CA 1.040 55.125 54.000 0.141 0.000 1.013 36 D CB -0.788 40.115 40.800 0.171 0.000 1.484 36 D HN 0.718 nan 8.370 nan 0.000 0.774 37 T N 1.328 115.962 114.554 0.133 0.000 2.771 37 T HA 0.436 4.785 4.350 -0.002 0.000 0.281 37 T C -0.698 173.987 174.700 -0.026 0.000 0.982 37 T CA -0.197 61.977 62.100 0.123 0.000 0.978 37 T CB 1.535 70.508 68.868 0.174 0.000 0.930 37 T HN 0.136 nan 8.240 nan 0.000 0.447 38 E N 4.090 124.232 120.200 -0.096 0.000 2.152 38 E HA 0.487 4.836 4.350 -0.002 0.000 0.285 38 E C -0.995 175.298 176.600 -0.513 0.000 1.043 38 E CA -0.600 55.670 56.400 -0.216 0.000 0.839 38 E CB 0.642 30.282 29.700 -0.102 0.000 1.069 38 E HN 0.411 nan 8.360 nan 0.000 0.399 39 V N 4.845 124.531 119.914 -0.380 0.000 2.628 39 V HA 0.515 4.634 4.120 -0.002 0.000 0.306 39 V C -0.545 175.329 176.094 -0.368 0.000 1.045 39 V CA -0.765 61.286 62.300 -0.415 0.000 0.905 39 V CB 1.850 33.543 31.823 -0.218 0.000 0.997 39 V HN 0.506 nan 8.190 nan 0.000 0.436 40 V N 2.264 121.940 119.914 -0.397 0.000 2.851 40 V HA 0.455 4.574 4.120 -0.002 0.000 0.307 40 V C -0.671 175.295 176.094 -0.212 0.000 1.129 40 V CA -0.544 61.579 62.300 -0.295 0.000 0.932 40 V CB 1.978 33.515 31.823 -0.476 0.000 1.024 40 V HN 0.961 nan 8.190 nan 0.000 0.426 41 C N 2.759 121.910 119.300 -0.248 0.000 2.382 41 C HA 0.859 5.318 4.460 -0.002 0.000 0.327 41 C C 0.839 175.481 174.990 -0.580 0.000 1.250 41 C CA -0.605 58.090 59.018 -0.538 0.000 1.707 41 C CB 0.980 28.256 27.740 -0.773 0.000 2.272 41 C HN 1.149 nan 8.230 nan 0.000 0.506 42 G N 1.834 110.167 108.800 -0.779 0.000 2.588 42 G HA2 0.623 4.582 3.960 -0.002 0.000 0.312 42 G HA3 0.623 4.582 3.960 -0.002 0.000 0.312 42 G C -0.313 174.236 174.900 -0.585 0.000 1.257 42 G CA -0.011 44.787 45.100 -0.505 0.000 0.994 42 G HN 1.136 nan 8.290 nan 0.000 0.498 43 A N 4.390 127.001 122.820 -0.349 0.000 2.295 43 A HA 0.928 5.247 4.320 -0.002 0.000 0.318 43 A C -2.369 175.283 177.584 0.114 0.000 1.134 43 A CA -1.621 50.423 52.037 0.012 0.000 0.827 43 A CB 1.027 20.139 19.000 0.186 0.000 1.136 43 A HN 0.477 nan 8.150 nan 0.000 0.493 44 P HA -0.009 nan 4.420 nan 0.000 0.266 44 P C 0.944 178.265 177.300 0.035 0.000 1.193 44 P CA 0.642 63.805 63.100 0.105 0.000 0.770 44 P CB 0.533 32.316 31.700 0.137 0.000 0.836 45 S N 1.975 117.654 115.700 -0.034 0.000 2.399 45 S HA -0.194 4.274 4.470 -0.002 0.000 0.231 45 S C 1.629 176.194 174.600 -0.059 0.000 1.022 45 S CA 1.522 59.705 58.200 -0.029 0.000 0.983 45 S CB -1.279 61.896 63.200 -0.041 0.000 0.803 45 S HN 0.432 nan 8.310 nan 0.000 0.480 46 I N -0.130 120.321 120.570 -0.198 0.000 2.264 46 I HA -0.081 4.088 4.170 -0.002 0.000 0.248 46 I C 2.008 178.065 176.117 -0.099 0.000 1.111 46 I CA 0.753 61.907 61.300 -0.244 0.000 1.382 46 I CB -1.715 36.023 38.000 -0.436 0.000 1.060 46 I HN 0.127 nan 8.210 nan 0.000 0.418 47 Y N 0.643 120.999 120.300 0.093 0.000 2.516 47 Y HA 0.158 4.707 4.550 -0.002 0.000 0.291 47 Y C 2.329 178.383 175.900 0.257 0.000 1.131 47 Y CA -0.255 57.963 58.100 0.197 0.000 1.281 47 Y CB -0.912 37.691 38.460 0.239 0.000 1.013 47 Y HN 0.129 nan 8.280 nan 0.000 0.554 48 L N 0.002 121.388 121.223 0.272 0.000 2.021 48 L HA -0.326 4.013 4.340 -0.002 0.000 0.215 48 L C 2.312 179.289 176.870 0.178 0.000 1.074 48 L CA 2.216 57.166 54.840 0.184 0.000 0.760 48 L CB -0.454 41.663 42.059 0.095 0.000 0.889 48 L HN 0.202 nan 8.230 nan 0.000 0.433 49 D N -0.402 120.109 120.400 0.186 0.000 2.117 49 D HA -0.256 4.383 4.640 -0.002 0.000 0.198 49 D C 2.043 178.434 176.300 0.151 0.000 0.982 49 D CA 1.010 55.095 54.000 0.142 0.000 0.828 49 D CB -0.167 40.708 40.800 0.126 0.000 0.967 49 D HN 0.262 nan 8.370 nan 0.000 0.464 50 F N 1.097 121.113 119.950 0.109 0.000 2.120 50 F HA -0.184 4.342 4.527 -0.002 0.000 0.300 50 F C 1.996 177.856 175.800 0.099 0.000 1.095 50 F CA 2.201 60.266 58.000 0.107 0.000 1.249 50 F CB -0.565 38.527 39.000 0.153 0.000 0.995 50 F HN 0.027 nan 8.300 nan 0.000 0.480 51 A N 0.276 123.058 122.820 -0.065 0.000 1.897 51 A HA -0.081 4.238 4.320 -0.002 0.000 0.215 51 A C 2.182 179.701 177.584 -0.107 0.000 1.181 51 A CA 1.365 53.325 52.037 -0.129 0.000 0.620 51 A CB -0.720 18.378 19.000 0.164 0.000 0.821 51 A HN 0.406 nan 8.150 nan 0.000 0.443 52 R N 0.319 120.799 120.500 -0.034 0.000 2.081 52 R HA -0.135 4.204 4.340 -0.002 0.000 0.235 52 R C 2.224 178.489 176.300 -0.060 0.000 1.131 52 R CA 2.170 58.256 56.100 -0.025 0.000 0.960 52 R CB -0.693 29.609 30.300 0.004 0.000 0.856 52 R HN 0.703 nan 8.270 nan 0.000 0.436 53 Q N -0.040 119.707 119.800 -0.088 0.000 2.002 53 Q HA -0.176 4.163 4.340 -0.002 0.000 0.204 53 Q C 1.867 177.780 176.000 -0.145 0.000 0.988 53 Q CA 1.712 57.455 55.803 -0.100 0.000 0.843 53 Q CB -0.166 28.517 28.738 -0.092 0.000 0.908 53 Q HN 0.148 nan 8.270 nan 0.000 0.420 54 K N 0.435 120.673 120.400 -0.271 0.000 2.155 54 K HA 0.041 4.360 4.320 -0.002 0.000 0.203 54 K C 1.068 177.597 176.600 -0.119 0.000 1.052 54 K CA 0.408 56.549 56.287 -0.243 0.000 0.948 54 K CB -0.267 31.948 32.500 -0.475 0.000 0.728 54 K HN 0.198 nan 8.250 nan 0.000 0.448 55 L N 2.039 123.206 121.223 -0.094 0.000 2.417 55 L HA 0.024 4.363 4.340 -0.002 0.000 0.268 55 L C 0.234 177.093 176.870 -0.017 0.000 1.158 55 L CA -0.334 54.491 54.840 -0.024 0.000 0.819 55 L CB 0.541 42.602 42.059 0.003 0.000 1.112 55 L HN 0.016 nan 8.230 nan 0.000 0.458 56 D N 0.887 121.285 120.400 -0.004 0.000 2.339 56 D HA 0.158 4.797 4.640 -0.002 0.000 0.245 56 D C 0.719 177.021 176.300 0.003 0.000 1.115 56 D CA 0.183 54.181 54.000 -0.004 0.000 0.917 56 D CB 1.687 42.484 40.800 -0.005 0.000 1.192 56 D HN 0.601 nan 8.370 nan 0.000 0.428 57 A N 2.673 125.495 122.820 0.003 0.000 1.948 57 A HA -0.250 4.069 4.320 -0.002 0.000 0.220 57 A C 1.915 179.508 177.584 0.015 0.000 1.177 57 A CA 1.724 53.768 52.037 0.010 0.000 0.636 57 A CB -0.492 18.513 19.000 0.010 0.000 0.815 57 A HN 0.645 nan 8.150 nan 0.000 0.449 58 K N -0.982 119.424 120.400 0.009 0.000 2.107 58 K HA -0.179 4.140 4.320 -0.002 0.000 0.211 58 K C -0.175 176.429 176.600 0.006 0.000 1.049 58 K CA 1.230 57.521 56.287 0.007 0.000 0.927 58 K CB -0.253 32.246 32.500 -0.002 0.000 0.714 58 K HN 0.422 nan 8.250 nan 0.000 0.452 59 I N 1.017 121.592 120.570 0.009 0.000 2.336 59 I HA 0.220 4.389 4.170 -0.002 0.000 0.292 59 I C 0.789 176.921 176.117 0.025 0.000 0.991 59 I CA -0.725 60.580 61.300 0.008 0.000 1.227 59 I CB 0.550 38.563 38.000 0.022 0.000 1.366 59 I HN 0.037 nan 8.210 nan 0.000 0.466 60 G N 5.180 114.002 108.800 0.036 0.000 2.507 60 G HA2 0.532 4.491 3.960 -0.002 0.000 0.271 60 G HA3 0.532 4.491 3.960 -0.002 0.000 0.271 60 G C -0.652 174.281 174.900 0.055 0.000 1.189 60 G CA -0.269 44.899 45.100 0.113 0.000 0.859 60 G HN 0.387 nan 8.290 nan 0.000 0.542 61 V N 0.377 120.356 119.914 0.108 0.000 2.540 61 V HA 0.744 4.863 4.120 -0.002 0.000 0.302 61 V C 0.250 176.403 176.094 0.098 0.000 1.035 61 V CA -0.763 61.551 62.300 0.023 0.000 0.873 61 V CB 1.305 33.127 31.823 -0.001 0.000 0.992 61 V HN 1.135 nan 8.190 nan 0.000 0.428 62 A N 3.226 126.050 122.820 0.007 0.000 2.365 62 A HA 0.949 5.268 4.320 -0.002 0.000 0.318 62 A C 0.009 177.586 177.584 -0.012 0.000 1.091 62 A CA -0.353 51.728 52.037 0.074 0.000 0.763 62 A CB 1.529 20.570 19.000 0.067 0.000 1.248 62 A HN 1.372 nan 8.150 nan 0.000 0.442 63 A N 1.006 123.841 122.820 0.025 0.000 2.340 63 A HA 0.489 4.807 4.320 -0.002 0.000 0.268 63 A C 0.540 178.117 177.584 -0.011 0.000 1.100 63 A CA -0.381 51.657 52.037 0.003 0.000 0.803 63 A CB 0.118 19.127 19.000 0.016 0.000 1.043 63 A HN 0.857 nan 8.150 nan 0.000 0.488 64 Q N 0.355 120.135 119.800 -0.034 0.000 2.415 64 Q HA 0.116 4.454 4.340 -0.002 0.000 0.206 64 Q C -0.243 175.740 176.000 -0.029 0.000 0.946 64 Q CA 0.317 56.090 55.803 -0.050 0.000 0.951 64 Q CB -0.082 28.611 28.738 -0.075 0.000 1.026 64 Q HN 0.705 nan 8.270 nan 0.000 0.510 65 N N -0.624 118.070 118.700 -0.010 0.000 4.574 65 N HA 0.123 4.862 4.740 -0.002 0.000 0.208 65 N C -1.907 173.610 175.510 0.011 0.000 1.237 65 N CA -0.377 52.674 53.050 0.001 0.000 0.836 65 N CB 0.573 39.051 38.487 -0.015 0.000 1.504 65 N HN 0.170 nan 8.380 nan 0.000 0.492 66 C N -0.806 118.512 119.300 0.030 0.000 3.284 66 C HA 0.799 5.258 4.460 -0.002 0.000 0.348 66 C C -1.406 173.648 174.990 0.107 0.000 1.448 66 C CA -0.921 58.133 59.018 0.059 0.000 1.223 66 C CB 0.365 28.132 27.740 0.045 0.000 1.588 66 C HN 0.731 nan 8.230 nan 0.000 0.451 67 Y N 1.295 121.569 120.300 -0.043 0.000 2.631 67 Y HA 0.655 5.204 4.550 -0.002 0.000 0.328 67 Y C 1.080 176.944 175.900 -0.060 0.000 1.118 67 Y CA -0.755 57.279 58.100 -0.109 0.000 1.206 67 Y CB 1.475 39.811 38.460 -0.207 0.000 1.337 67 Y HN 0.835 nan 8.280 nan 0.000 0.515 68 K N 0.789 120.640 120.400 -0.915 0.000 2.570 68 K HA 0.518 4.837 4.320 -0.002 0.000 0.210 68 K C -1.293 174.754 176.600 -0.922 0.000 1.048 68 K CA 0.011 55.923 56.287 -0.625 0.000 1.167 68 K CB 0.414 32.549 32.500 -0.608 0.000 0.892 68 K HN 0.212 nan 8.250 nan 0.000 0.480 69 V N 1.882 121.395 119.914 -0.668 0.000 2.925 69 V HA 0.239 4.358 4.120 -0.002 0.000 0.311 69 V C -1.868 174.141 176.094 -0.143 0.000 1.104 69 V CA -2.022 59.975 62.300 -0.505 0.000 0.954 69 V CB 2.639 34.324 31.823 -0.230 0.000 1.022 69 V HN 0.047 nan 8.190 nan 0.000 0.427 70 P HA 0.024 nan 4.420 nan 0.000 0.217 70 P C -0.308 177.076 177.300 0.140 0.000 1.154 70 P CA 1.050 64.241 63.100 0.152 0.000 0.841 70 P CB 0.326 32.120 31.700 0.157 0.000 0.788 71 K N -1.301 119.187 120.400 0.146 0.000 2.482 71 K HA 0.671 4.990 4.320 -0.002 0.000 0.257 71 K C -0.007 176.735 176.600 0.237 0.000 0.969 71 K CA -0.704 55.679 56.287 0.161 0.000 0.842 71 K CB 2.401 34.959 32.500 0.098 0.000 1.359 71 K HN 0.149 nan 8.250 nan 0.000 0.441 72 G N -0.099 108.799 108.800 0.163 0.000 2.293 72 G HA2 0.178 4.137 3.960 -0.002 0.000 0.282 72 G HA3 0.178 4.137 3.960 -0.002 0.000 0.282 72 G C -1.245 173.540 174.900 -0.192 0.000 1.299 72 G CA -0.483 44.637 45.100 0.034 0.000 1.018 72 G HN 0.666 nan 8.290 nan 0.000 0.478 73 A N -0.206 122.287 122.820 -0.545 0.000 3.046 73 A HA 0.584 4.903 4.320 -0.002 0.000 0.259 73 A C -0.287 176.583 177.584 -1.191 0.000 1.843 73 A CA 0.363 51.999 52.037 -0.669 0.000 1.451 73 A CB -1.302 17.387 19.000 -0.519 0.000 1.025 73 A HN 1.023 nan 8.150 nan 0.000 0.625 74 F N 0.096 119.979 119.950 -0.112 0.000 2.531 74 F HA 0.213 4.739 4.527 -0.002 0.000 0.333 74 F C 0.640 176.341 175.800 -0.166 0.000 1.292 74 F CA -0.645 57.229 58.000 -0.210 0.000 1.184 74 F CB 0.561 39.332 39.000 -0.380 0.000 1.426 74 F HN 0.062 nan 8.300 nan 0.000 0.559 75 T N 1.078 115.584 114.554 -0.080 0.000 2.867 75 T HA 0.379 4.728 4.350 -0.002 0.000 0.297 75 T C 1.168 175.841 174.700 -0.046 0.000 0.989 75 T CA 1.338 63.405 62.100 -0.055 0.000 1.159 75 T CB 0.615 69.445 68.868 -0.065 0.000 0.928 75 T HN 0.955 nan 8.240 nan 0.000 0.538 76 G N 3.058 111.833 108.800 -0.042 0.000 2.232 76 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.226 76 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.226 76 G C -0.012 174.853 174.900 -0.058 0.000 0.996 76 G CA -0.486 44.581 45.100 -0.056 0.000 0.626 76 G HN 0.601 nan 8.290 nan 0.000 0.509 77 E N 0.991 121.164 120.200 -0.045 0.000 2.248 77 E HA 0.668 5.017 4.350 -0.002 0.000 0.272 77 E C 0.776 177.384 176.600 0.012 0.000 1.008 77 E CA -0.428 55.947 56.400 -0.041 0.000 0.856 77 E CB 1.836 31.468 29.700 -0.114 0.000 1.120 77 E HN 0.824 nan 8.360 nan 0.000 0.397 78 I N -2.383 118.204 120.570 0.029 0.000 2.740 78 I HA 0.550 4.719 4.170 -0.002 0.000 0.303 78 I C -0.246 175.922 176.117 0.085 0.000 1.044 78 I CA -0.727 60.601 61.300 0.048 0.000 1.064 78 I CB 2.216 40.231 38.000 0.025 0.000 1.249 78 I HN 0.149 nan 8.210 nan 0.000 0.433 79 S N 3.599 119.354 115.700 0.093 0.000 2.565 79 S HA 0.480 4.949 4.470 -0.002 0.000 0.290 79 S C -1.820 172.823 174.600 0.071 0.000 1.150 79 S CA -1.473 56.798 58.200 0.118 0.000 1.058 79 S CB 1.678 64.951 63.200 0.122 0.000 1.032 79 S HN 0.558 nan 8.310 nan 0.000 0.510 80 P HA -0.121 nan 4.420 nan 0.000 0.217 80 P C 0.887 178.160 177.300 -0.044 0.000 1.148 80 P CA 1.321 64.389 63.100 -0.054 0.000 0.834 80 P CB 0.159 31.716 31.700 -0.239 0.000 0.783 81 A N -1.760 121.060 122.820 -0.001 0.000 2.014 81 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 81 A C 2.056 179.647 177.584 0.012 0.000 1.163 81 A CA 1.254 53.293 52.037 0.004 0.000 0.652 81 A CB -1.109 17.912 19.000 0.034 0.000 0.808 81 A HN 0.109 nan 8.150 nan 0.000 0.449 82 M N -0.747 118.869 119.600 0.026 0.000 2.098 82 M HA -0.052 4.427 4.480 -0.002 0.000 0.262 82 M C 2.058 178.367 176.300 0.015 0.000 1.072 82 M CA 1.472 56.787 55.300 0.025 0.000 1.133 82 M CB -0.634 31.987 32.600 0.035 0.000 1.344 82 M HN 0.343 nan 8.290 nan 0.000 0.414 83 I N 0.620 121.197 120.570 0.010 0.000 2.113 83 I HA -0.357 3.812 4.170 -0.002 0.000 0.242 83 I C 2.404 178.518 176.117 -0.006 0.000 1.064 83 I CA 1.736 63.039 61.300 0.004 0.000 1.320 83 I CB -0.482 37.516 38.000 -0.003 0.000 1.028 83 I HN 0.238 nan 8.210 nan 0.000 0.406 84 K N 0.123 120.510 120.400 -0.022 0.000 2.057 84 K HA -0.234 4.085 4.320 -0.002 0.000 0.206 84 K C 1.836 178.426 176.600 -0.016 0.000 1.050 84 K CA 1.794 58.062 56.287 -0.032 0.000 0.935 84 K CB -0.286 32.184 32.500 -0.049 0.000 0.715 84 K HN 0.265 nan 8.250 nan 0.000 0.439 85 D N 0.822 121.218 120.400 -0.006 0.000 2.133 85 D HA -0.210 4.429 4.640 -0.002 0.000 0.192 85 D C 1.520 177.824 176.300 0.007 0.000 1.001 85 D CA 1.203 55.205 54.000 0.002 0.000 0.844 85 D CB 0.006 40.813 40.800 0.011 0.000 0.944 85 D HN 0.039 nan 8.370 nan 0.000 0.447 86 I N -0.847 119.730 120.570 0.012 0.000 3.111 86 I HA 0.155 4.324 4.170 -0.002 0.000 0.272 86 I C 1.823 177.949 176.117 0.016 0.000 1.268 86 I CA 1.161 62.474 61.300 0.021 0.000 1.467 86 I CB 0.095 38.114 38.000 0.032 0.000 1.087 86 I HN 0.369 nan 8.210 nan 0.000 0.467 87 G N -0.222 108.581 108.800 0.005 0.000 2.163 87 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.213 87 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.213 87 G C 0.517 175.420 174.900 0.005 0.000 0.991 87 G CA -0.027 45.073 45.100 0.001 0.000 0.653 87 G HN 0.686 nan 8.290 nan 0.000 0.518 88 A N -0.227 122.599 122.820 0.009 0.000 2.304 88 A HA 0.919 5.238 4.320 -0.002 0.000 0.271 88 A C 1.128 178.708 177.584 -0.006 0.000 1.091 88 A CA 0.666 52.719 52.037 0.026 0.000 0.812 88 A CB 1.271 20.293 19.000 0.037 0.000 1.056 88 A HN 1.779 nan 8.150 nan 0.000 0.489 89 A N 0.138 122.958 122.820 0.001 0.000 2.551 89 A HA 0.471 4.790 4.320 -0.002 0.000 0.252 89 A C -0.382 176.999 177.584 -0.338 0.000 1.199 89 A CA -0.212 51.726 52.037 -0.166 0.000 0.972 89 A CB 0.160 19.027 19.000 -0.222 0.000 1.153 89 A HN 0.738 nan 8.150 nan 0.000 0.559 90 W N -1.836 119.453 121.300 -0.018 0.000 2.936 90 W HA 0.589 5.248 4.660 -0.002 0.000 0.338 90 W C -0.741 175.760 176.519 -0.030 0.000 1.121 90 W CA -0.811 56.526 57.345 -0.012 0.000 1.209 90 W CB 1.999 31.475 29.460 0.027 0.000 1.420 90 W HN 0.051 nan 8.180 nan 0.000 0.516 91 V N 4.835 124.907 119.914 0.264 0.000 2.760 91 V HA 0.577 4.695 4.120 -0.002 0.000 0.309 91 V C -0.697 175.480 176.094 0.137 0.000 1.077 91 V CA -1.047 61.330 62.300 0.129 0.000 0.910 91 V CB 1.361 33.215 31.823 0.051 0.000 1.008 91 V HN 0.460 nan 8.190 nan 0.000 0.424 92 I N 6.655 127.272 120.570 0.078 0.000 2.395 92 I HA 0.516 4.685 4.170 -0.002 0.000 0.289 92 I C -0.636 175.511 176.117 0.051 0.000 1.023 92 I CA -0.370 60.963 61.300 0.056 0.000 1.350 92 I CB 1.068 39.083 38.000 0.024 0.000 1.409 92 I HN 0.438 nan 8.210 nan 0.000 0.507 93 L N 4.083 125.339 121.223 0.055 0.000 2.466 93 L HA 0.579 4.918 4.340 -0.002 0.000 0.258 93 L C 0.544 177.440 176.870 0.043 0.000 0.973 93 L CA -0.573 54.292 54.840 0.043 0.000 0.826 93 L CB 2.064 44.133 42.059 0.017 0.000 1.372 93 L HN 0.890 nan 8.230 nan 0.000 0.409 94 G N -0.031 108.793 108.800 0.040 0.000 2.137 94 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.237 94 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.237 94 G C 0.202 175.110 174.900 0.014 0.000 1.002 94 G CA 0.004 45.112 45.100 0.012 0.000 0.702 94 G HN 0.776 nan 8.290 nan 0.000 0.515 95 H N 1.145 120.203 119.070 -0.021 0.000 2.948 95 H HA 0.228 4.783 4.556 -0.002 0.000 0.351 95 H C 2.181 177.483 175.328 -0.044 0.000 1.079 95 H CA 1.176 57.214 56.048 -0.017 0.000 1.407 95 H CB 0.951 30.717 29.762 0.006 0.000 1.373 95 H HN 0.407 nan 8.280 nan 0.000 0.605 96 S N 3.386 118.792 115.700 -0.491 0.000 2.359 96 S HA -0.258 4.211 4.470 -0.002 0.000 0.223 96 S C 1.596 176.190 174.600 -0.011 0.000 1.039 96 S CA 1.749 59.815 58.200 -0.224 0.000 1.042 96 S CB -0.356 62.764 63.200 -0.134 0.000 0.915 96 S HN 0.779 nan 8.310 nan 0.000 0.439 97 E N 1.226 121.572 120.200 0.243 0.000 2.160 97 E HA -0.121 4.228 4.350 -0.002 0.000 0.195 97 E C 2.474 179.206 176.600 0.219 0.000 0.991 97 E CA 1.218 57.775 56.400 0.261 0.000 0.810 97 E CB -0.156 29.752 29.700 0.347 0.000 0.742 97 E HN 0.547 nan 8.360 nan 0.000 0.466 98 R N 0.326 120.959 120.500 0.222 0.000 2.127 98 R HA 0.083 4.422 4.340 -0.002 0.000 0.217 98 R C 2.280 178.614 176.300 0.056 0.000 1.074 98 R CA 0.419 56.668 56.100 0.248 0.000 0.991 98 R CB -0.102 30.308 30.300 0.183 0.000 0.895 98 R HN 0.128 nan 8.270 nan 0.000 0.450 99 R N 0.267 120.662 120.500 -0.175 0.000 2.070 99 R HA -0.127 4.212 4.340 -0.002 0.000 0.233 99 R C 1.882 177.945 176.300 -0.394 0.000 1.137 99 R CA 1.783 57.658 56.100 -0.376 0.000 0.945 99 R CB -0.410 29.484 30.300 -0.677 0.000 0.845 99 R HN 0.478 nan 8.270 nan 0.000 0.430 100 H N -0.939 118.140 119.070 0.015 0.000 2.497 100 H HA 0.070 4.625 4.556 -0.002 0.000 0.282 100 H C 1.873 177.134 175.328 -0.112 0.000 1.003 100 H CA 0.550 56.578 56.048 -0.034 0.000 1.307 100 H CB 0.472 30.208 29.762 -0.043 0.000 1.437 100 H HN -0.064 nan 8.280 nan 0.000 0.544 101 V N -0.460 119.381 119.914 -0.122 0.000 3.125 101 V HA -0.045 4.073 4.120 -0.002 0.000 0.249 101 V C 0.632 176.287 176.094 -0.731 0.000 1.113 101 V CA 0.957 62.962 62.300 -0.493 0.000 1.106 101 V CB 0.016 31.407 31.823 -0.719 0.000 0.768 101 V HN 0.283 nan 8.190 nan 0.000 0.468 102 F N 0.744 120.710 119.950 0.027 0.000 2.678 102 F HA 0.496 5.022 4.527 -0.002 0.000 0.305 102 F C 1.856 177.663 175.800 0.012 0.000 1.090 102 F CA -0.033 57.977 58.000 0.017 0.000 1.272 102 F CB -0.325 38.684 39.000 0.015 0.000 1.060 102 F HN 0.225 nan 8.300 nan 0.000 0.576 103 G N 1.325 110.184 108.800 0.099 0.000 2.283 103 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.280 103 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.280 103 G C 0.177 175.111 174.900 0.055 0.000 1.029 103 G CA 0.051 45.185 45.100 0.057 0.000 0.840 103 G HN 0.404 nan 8.290 nan 0.000 0.505 104 E N 0.751 120.984 120.200 0.055 0.000 2.415 104 E HA 0.354 4.702 4.350 -0.002 0.000 0.263 104 E C 1.247 177.853 176.600 0.009 0.000 0.995 104 E CA 0.525 56.948 56.400 0.039 0.000 0.915 104 E CB 0.465 30.188 29.700 0.039 0.000 0.951 104 E HN 0.592 nan 8.360 nan 0.000 0.449 105 S N 2.454 118.164 115.700 0.017 0.000 2.632 105 S HA 0.107 4.576 4.470 -0.002 0.000 0.267 105 S C 0.640 175.239 174.600 -0.003 0.000 1.276 105 S CA -0.832 57.373 58.200 0.009 0.000 0.998 105 S CB 1.259 64.468 63.200 0.016 0.000 0.953 105 S HN 0.468 nan 8.310 nan 0.000 0.547 106 D N 0.488 120.887 120.400 -0.001 0.000 2.144 106 D HA -0.104 4.535 4.640 -0.002 0.000 0.200 106 D C 1.786 178.081 176.300 -0.008 0.000 0.978 106 D CA 1.289 55.286 54.000 -0.005 0.000 0.833 106 D CB -0.123 40.677 40.800 0.000 0.000 0.961 106 D HN 0.736 nan 8.370 nan 0.000 0.470 107 E N 1.739 121.936 120.200 -0.005 0.000 2.017 107 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 107 E C 2.206 178.790 176.600 -0.026 0.000 0.997 107 E CA 0.603 56.997 56.400 -0.010 0.000 0.804 107 E CB -0.842 28.856 29.700 -0.004 0.000 0.757 107 E HN 0.202 nan 8.360 nan 0.000 0.448 108 L N 0.334 121.545 121.223 -0.021 0.000 2.042 108 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 108 L C 2.488 179.330 176.870 -0.048 0.000 1.076 108 L CA 1.644 56.462 54.840 -0.037 0.000 0.749 108 L CB -0.402 41.653 42.059 -0.006 0.000 0.893 108 L HN 0.252 nan 8.230 nan 0.000 0.432 109 I N -0.322 120.230 120.570 -0.030 0.000 2.394 109 I HA -0.190 3.978 4.170 -0.002 0.000 0.251 109 I C 2.557 178.647 176.117 -0.044 0.000 1.136 109 I CA 1.097 62.378 61.300 -0.033 0.000 1.425 109 I CB -0.633 37.353 38.000 -0.022 0.000 1.079 109 I HN 0.322 nan 8.210 nan 0.000 0.425 110 G N -0.213 108.563 108.800 -0.041 0.000 2.432 110 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.219 110 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.219 110 G C 1.591 176.457 174.900 -0.057 0.000 1.135 110 G CA 0.399 45.473 45.100 -0.042 0.000 0.767 110 G HN 0.348 nan 8.290 nan 0.000 0.550 111 Q N -0.197 119.561 119.800 -0.071 0.000 2.245 111 Q HA 0.073 4.412 4.340 -0.002 0.000 0.201 111 Q C 2.509 178.449 176.000 -0.100 0.000 0.955 111 Q CA 0.935 56.681 55.803 -0.095 0.000 0.870 111 Q CB 0.072 28.729 28.738 -0.134 0.000 0.945 111 Q HN 0.412 nan 8.270 nan 0.000 0.461 112 K N -0.596 119.743 120.400 -0.101 0.000 2.103 112 K HA -0.077 4.242 4.320 -0.002 0.000 0.204 112 K C 1.946 178.510 176.600 -0.059 0.000 1.052 112 K CA 1.062 57.300 56.287 -0.082 0.000 0.945 112 K CB -0.008 32.449 32.500 -0.071 0.000 0.722 112 K HN -0.013 nan 8.250 nan 0.000 0.443 113 V N 1.623 121.496 119.914 -0.068 0.000 2.237 113 V HA -0.300 3.819 4.120 -0.002 0.000 0.245 113 V C 2.372 178.408 176.094 -0.097 0.000 1.046 113 V CA 2.179 64.426 62.300 -0.089 0.000 1.007 113 V CB -0.798 30.964 31.823 -0.102 0.000 0.638 113 V HN 0.394 nan 8.190 nan 0.000 0.445 114 A N -1.007 121.764 122.820 -0.082 0.000 1.917 114 A HA -0.344 3.975 4.320 -0.002 0.000 0.219 114 A C 2.236 179.795 177.584 -0.042 0.000 1.182 114 A CA 2.379 54.373 52.037 -0.071 0.000 0.633 114 A CB -1.061 17.906 19.000 -0.055 0.000 0.819 114 A HN 0.771 nan 8.150 nan 0.000 0.448 115 H N -0.441 118.555 119.070 -0.123 0.000 2.321 115 H HA -0.087 4.467 4.556 -0.002 0.000 0.300 115 H C 2.342 177.606 175.328 -0.107 0.000 1.087 115 H CA 1.419 57.395 56.048 -0.120 0.000 1.319 115 H CB -0.075 29.595 29.762 -0.152 0.000 1.379 115 H HN 0.450 nan 8.280 nan 0.000 0.501 116 A N 1.528 124.219 122.820 -0.214 0.000 1.908 116 A HA -0.145 4.173 4.320 -0.002 0.000 0.218 116 A C 2.746 180.180 177.584 -0.250 0.000 1.181 116 A CA 1.367 53.243 52.037 -0.269 0.000 0.627 116 A CB -0.872 18.040 19.000 -0.146 0.000 0.818 116 A HN 0.432 nan 8.150 nan 0.000 0.445 117 L N -0.930 120.176 121.223 -0.195 0.000 1.994 117 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 117 L C 3.165 179.935 176.870 -0.167 0.000 1.071 117 L CA 1.270 56.002 54.840 -0.181 0.000 0.745 117 L CB -0.761 41.194 42.059 -0.173 0.000 0.892 117 L HN 0.463 nan 8.230 nan 0.000 0.431 118 A N -0.427 122.306 122.820 -0.146 0.000 1.948 118 A HA -0.216 4.103 4.320 -0.002 0.000 0.220 118 A C 2.030 179.533 177.584 -0.134 0.000 1.177 118 A CA 1.645 53.617 52.037 -0.108 0.000 0.636 118 A CB -0.391 18.582 19.000 -0.045 0.000 0.815 118 A HN 0.429 nan 8.150 nan 0.000 0.449 119 E N -1.185 118.885 120.200 -0.217 0.000 2.502 119 E HA 0.149 4.498 4.350 -0.002 0.000 0.194 119 E C 1.068 177.561 176.600 -0.178 0.000 1.062 119 E CA 0.604 56.873 56.400 -0.219 0.000 0.867 119 E CB -0.332 29.151 29.700 -0.362 0.000 0.888 119 E HN 0.821 nan 8.360 nan 0.000 0.510 120 G N 1.931 110.625 108.800 -0.177 0.000 2.256 120 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.272 120 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.272 120 G C -0.264 174.508 174.900 -0.213 0.000 1.076 120 G CA 0.462 45.458 45.100 -0.174 0.000 0.882 120 G HN 0.211 nan 8.290 nan 0.000 0.497 121 L N 0.566 121.646 121.223 -0.238 0.000 2.334 121 L HA 0.879 5.218 4.340 -0.002 0.000 0.273 121 L C 0.904 177.555 176.870 -0.366 0.000 1.013 121 L CA 0.086 54.756 54.840 -0.282 0.000 0.816 121 L CB 1.612 43.550 42.059 -0.202 0.000 1.278 121 L HN 0.355 nan 8.230 nan 0.000 0.431 122 G N 2.760 111.178 108.800 -0.637 0.000 2.539 122 G HA2 0.535 4.494 3.960 -0.002 0.000 0.258 122 G HA3 0.535 4.494 3.960 -0.002 0.000 0.258 122 G C -1.296 173.518 174.900 -0.143 0.000 1.202 122 G CA -0.345 44.253 45.100 -0.836 0.000 0.851 122 G HN 0.535 nan 8.290 nan 0.000 0.556 123 V N 1.424 121.437 119.914 0.164 0.000 2.789 123 V HA 0.455 4.574 4.120 -0.002 0.000 0.311 123 V C -0.693 175.572 176.094 0.285 0.000 1.073 123 V CA -0.655 61.804 62.300 0.264 0.000 0.921 123 V CB 1.810 33.650 31.823 0.029 0.000 1.009 123 V HN 0.840 nan 8.190 nan 0.000 0.426 124 I N 3.431 124.100 120.570 0.165 0.000 2.420 124 I HA 0.883 5.052 4.170 -0.002 0.000 0.282 124 I C -0.037 176.091 176.117 0.018 0.000 1.019 124 I CA -0.288 61.006 61.300 -0.009 0.000 1.130 124 I CB 1.110 39.017 38.000 -0.154 0.000 1.262 124 I HN 0.667 nan 8.210 nan 0.000 0.454 125 A N 6.458 129.282 122.820 0.006 0.000 2.304 125 A HA 0.751 5.070 4.320 -0.002 0.000 0.323 125 A C -0.670 176.920 177.584 0.011 0.000 1.195 125 A CA -0.468 51.575 52.037 0.008 0.000 0.826 125 A CB 0.694 19.691 19.000 -0.005 0.000 1.184 125 A HN 0.807 nan 8.150 nan 0.000 0.496 126 C N 4.070 123.375 119.300 0.009 0.000 2.351 126 C HA 0.765 5.224 4.460 -0.002 0.000 0.326 126 C C 0.039 175.027 174.990 -0.004 0.000 1.272 126 C CA -0.640 58.375 59.018 -0.006 0.000 1.650 126 C CB 0.180 27.902 27.740 -0.031 0.000 2.257 126 C HN 0.734 nan 8.230 nan 0.000 0.505 127 I N 0.605 121.194 120.570 0.033 0.000 3.002 127 I HA 1.023 5.192 4.170 -0.002 0.000 0.310 127 I C -0.145 176.056 176.117 0.140 0.000 1.087 127 I CA -1.243 60.101 61.300 0.074 0.000 1.017 127 I CB 1.198 39.238 38.000 0.067 0.000 1.226 127 I HN 0.897 nan 8.210 nan 0.000 0.443 128 G N 2.873 111.779 108.800 0.176 0.000 2.386 128 G HA2 0.402 4.361 3.960 -0.002 0.000 0.302 128 G HA3 0.402 4.361 3.960 -0.002 0.000 0.302 128 G C -1.715 173.310 174.900 0.207 0.000 1.629 128 G CA -0.619 44.614 45.100 0.223 0.000 0.917 128 G HN 1.111 nan 8.290 nan 0.000 0.676 129 E N 1.340 121.717 120.200 0.294 0.000 2.212 129 E HA 0.540 4.889 4.350 -0.002 0.000 0.270 129 E C -0.562 176.191 176.600 0.255 0.000 0.956 129 E CA -0.621 55.912 56.400 0.222 0.000 0.825 129 E CB 1.753 31.557 29.700 0.173 0.000 1.167 129 E HN 0.464 nan 8.360 nan 0.000 0.400 130 K N 2.033 122.513 120.400 0.134 0.000 2.126 130 K HA 0.174 4.492 4.320 -0.002 0.000 0.257 130 K C 1.180 177.866 176.600 0.143 0.000 1.007 130 K CA -0.678 55.661 56.287 0.088 0.000 0.928 130 K CB 1.001 33.484 32.500 -0.029 0.000 1.013 130 K HN 0.430 nan 8.250 nan 0.000 0.473 131 L N 1.641 122.963 121.223 0.165 0.000 2.051 131 L HA -0.268 4.071 4.340 -0.002 0.000 0.214 131 L C 1.000 177.873 176.870 0.006 0.000 1.076 131 L CA 2.061 56.983 54.840 0.137 0.000 0.758 131 L CB -0.282 41.846 42.059 0.114 0.000 0.890 131 L HN 0.682 nan 8.230 nan 0.000 0.433 132 D N -0.832 119.570 120.400 0.003 0.000 2.277 132 D HA -0.097 4.542 4.640 -0.002 0.000 0.208 132 D C 2.090 178.370 176.300 -0.033 0.000 0.962 132 D CA 0.591 54.579 54.000 -0.021 0.000 0.865 132 D CB 0.275 41.066 40.800 -0.015 0.000 0.939 132 D HN 0.456 nan 8.370 nan 0.000 0.510 133 E N 0.019 120.203 120.200 -0.027 0.000 2.060 133 E HA -0.025 4.324 4.350 -0.002 0.000 0.189 133 E C 2.033 178.584 176.600 -0.082 0.000 0.974 133 E CA 0.204 56.584 56.400 -0.033 0.000 0.808 133 E CB 0.232 29.932 29.700 0.000 0.000 0.768 133 E HN 0.042 nan 8.360 nan 0.000 0.453 134 R N 1.418 121.843 120.500 -0.126 0.000 2.073 134 R HA -0.154 4.185 4.340 -0.002 0.000 0.234 134 R C 1.984 178.146 176.300 -0.231 0.000 1.134 134 R CA 1.583 57.516 56.100 -0.278 0.000 0.952 134 R CB 0.022 29.933 30.300 -0.648 0.000 0.850 134 R HN 0.086 nan 8.270 nan 0.000 0.433 135 E N -0.570 119.526 120.200 -0.173 0.000 2.204 135 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 135 E C 1.611 178.157 176.600 -0.090 0.000 0.989 135 E CA 0.861 57.186 56.400 -0.125 0.000 0.824 135 E CB 0.071 29.721 29.700 -0.084 0.000 0.756 135 E HN 0.506 nan 8.360 nan 0.000 0.477 136 A N 0.008 122.781 122.820 -0.077 0.000 2.119 136 A HA 0.126 4.445 4.320 -0.002 0.000 0.216 136 A C 1.719 179.266 177.584 -0.062 0.000 1.152 136 A CA 1.058 53.061 52.037 -0.057 0.000 0.708 136 A CB -0.166 18.808 19.000 -0.043 0.000 0.805 136 A HN 0.341 nan 8.150 nan 0.000 0.460 137 G N -1.591 107.158 108.800 -0.084 0.000 2.131 137 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.223 137 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.223 137 G C 0.402 175.252 174.900 -0.084 0.000 0.990 137 G CA 0.314 45.362 45.100 -0.087 0.000 0.671 137 G HN 0.454 nan 8.290 nan 0.000 0.521 138 I N 1.429 121.948 120.570 -0.084 0.000 3.904 138 I HA 0.128 4.297 4.170 -0.002 0.000 0.333 138 I C 2.324 178.376 176.117 -0.108 0.000 1.361 138 I CA 0.983 62.234 61.300 -0.081 0.000 1.116 138 I CB 0.132 38.100 38.000 -0.053 0.000 1.028 138 I HN 0.170 nan 8.210 nan 0.000 0.398 139 T N 0.068 114.545 114.554 -0.129 0.000 2.624 139 T HA -0.297 4.052 4.350 -0.002 0.000 0.268 139 T C 1.800 176.346 174.700 -0.258 0.000 1.041 139 T CA 1.839 63.855 62.100 -0.141 0.000 1.159 139 T CB -0.149 68.638 68.868 -0.135 0.000 0.863 139 T HN 0.447 nan 8.240 nan 0.000 0.434 140 E N 0.609 120.591 120.200 -0.364 0.000 2.038 140 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 140 E C 2.470 178.606 176.600 -0.773 0.000 1.000 140 E CA 0.987 56.932 56.400 -0.757 0.000 0.803 140 E CB -0.051 29.339 29.700 -0.516 0.000 0.750 140 E HN 0.257 nan 8.360 nan 0.000 0.448 141 K N 0.444 120.661 120.400 -0.305 0.000 2.020 141 K HA -0.171 4.148 4.320 -0.002 0.000 0.212 141 K C 2.139 178.682 176.600 -0.096 0.000 1.050 141 K CA 1.358 57.583 56.287 -0.104 0.000 0.929 141 K CB -0.344 32.131 32.500 -0.041 0.000 0.714 141 K HN 0.061 nan 8.250 nan 0.000 0.443 142 V N 0.688 120.531 119.914 -0.118 0.000 2.237 142 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 142 V C 2.462 178.515 176.094 -0.068 0.000 1.046 142 V CA 1.586 63.849 62.300 -0.062 0.000 1.007 142 V CB -0.364 31.437 31.823 -0.037 0.000 0.638 142 V HN 0.111 nan 8.190 nan 0.000 0.445 143 V N -0.680 119.155 119.914 -0.132 0.000 2.392 143 V HA -0.231 3.888 4.120 -0.002 0.000 0.249 143 V C 2.247 178.288 176.094 -0.088 0.000 1.059 143 V CA 2.073 64.304 62.300 -0.116 0.000 1.051 143 V CB -0.599 31.113 31.823 -0.185 0.000 0.658 143 V HN 0.450 nan 8.190 nan 0.000 0.455 144 F N 0.384 120.180 119.950 -0.255 0.000 2.206 144 F HA -0.040 4.485 4.527 -0.002 0.000 0.298 144 F C 2.466 178.014 175.800 -0.421 0.000 1.090 144 F CA 0.820 58.532 58.000 -0.480 0.000 1.323 144 F CB -0.981 37.841 39.000 -0.297 0.000 1.028 144 F HN 0.292 nan 8.300 nan 0.000 0.492 145 E N -0.058 120.138 120.200 -0.007 0.000 2.051 145 E HA -0.249 4.100 4.350 -0.002 0.000 0.192 145 E C 2.109 178.675 176.600 -0.057 0.000 0.991 145 E CA 1.241 57.631 56.400 -0.016 0.000 0.799 145 E CB -0.351 29.357 29.700 0.013 0.000 0.748 145 E HN 0.488 nan 8.360 nan 0.000 0.449 146 Q N 0.212 119.977 119.800 -0.058 0.000 1.985 146 Q HA -0.171 4.168 4.340 -0.002 0.000 0.207 146 Q C 2.355 178.296 176.000 -0.097 0.000 0.996 146 Q CA 2.533 58.305 55.803 -0.052 0.000 0.851 146 Q CB -0.212 28.510 28.738 -0.026 0.000 0.921 146 Q HN 0.208 nan 8.270 nan 0.000 0.418 147 T N 0.807 115.249 114.554 -0.188 0.000 2.665 147 T HA -0.249 4.100 4.350 -0.002 0.000 0.268 147 T C 1.689 176.187 174.700 -0.336 0.000 1.035 147 T CA 1.861 63.782 62.100 -0.298 0.000 1.151 147 T CB -0.293 68.211 68.868 -0.608 0.000 0.862 147 T HN 0.330 nan 8.240 nan 0.000 0.438 148 K N 1.496 121.646 120.400 -0.417 0.000 2.097 148 K HA 0.081 4.399 4.320 -0.002 0.000 0.205 148 K C 2.457 179.087 176.600 0.050 0.000 1.050 148 K CA 1.230 57.475 56.287 -0.071 0.000 0.938 148 K CB -0.456 32.092 32.500 0.080 0.000 0.718 148 K HN 0.227 nan 8.250 nan 0.000 0.442 149 A N 1.453 124.272 122.820 -0.002 0.000 1.927 149 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 149 A C 2.145 179.743 177.584 0.023 0.000 1.185 149 A CA 1.913 53.959 52.037 0.016 0.000 0.639 149 A CB -0.699 18.300 19.000 -0.002 0.000 0.820 149 A HN 0.421 nan 8.150 nan 0.000 0.451 150 I N -0.675 119.906 120.570 0.018 0.000 2.163 150 I HA -0.235 3.934 4.170 -0.002 0.000 0.240 150 I C 3.010 179.161 176.117 0.057 0.000 1.081 150 I CA 1.025 62.334 61.300 0.015 0.000 1.353 150 I CB -0.412 37.599 38.000 0.019 0.000 1.054 150 I HN 0.353 nan 8.210 nan 0.000 0.407 151 A N 0.318 123.270 122.820 0.220 0.000 1.940 151 A HA -0.261 4.058 4.320 -0.002 0.000 0.219 151 A C 1.854 179.619 177.584 0.301 0.000 1.176 151 A CA 2.117 54.434 52.037 0.468 0.000 0.631 151 A CB -0.657 18.733 19.000 0.650 0.000 0.814 151 A HN 0.362 nan 8.150 nan 0.000 0.446 152 D N -0.165 120.354 120.400 0.198 0.000 2.351 152 D HA -0.069 4.570 4.640 -0.002 0.000 0.216 152 D C 1.171 177.515 176.300 0.073 0.000 0.968 152 D CA 0.718 54.800 54.000 0.137 0.000 0.899 152 D CB -0.134 40.723 40.800 0.095 0.000 0.907 152 D HN 0.463 nan 8.370 nan 0.000 0.514 153 N N -0.493 118.226 118.700 0.031 0.000 2.250 153 N HA 0.027 4.766 4.740 -0.002 0.000 0.190 153 N C 0.006 175.454 175.510 -0.102 0.000 1.116 153 N CA 0.037 53.066 53.050 -0.034 0.000 0.881 153 N CB 1.669 40.125 38.487 -0.052 0.000 1.006 153 N HN -0.012 nan 8.380 nan 0.000 0.491 154 V N 1.306 121.119 119.914 -0.169 0.000 2.732 154 V HA 0.135 4.254 4.120 -0.002 0.000 0.297 154 V C 1.196 177.187 176.094 -0.171 0.000 1.060 154 V CA 0.103 62.181 62.300 -0.370 0.000 1.038 154 V CB 2.106 33.337 31.823 -0.986 0.000 1.003 154 V HN -0.022 nan 8.190 nan 0.000 0.481 155 K N 0.738 121.036 120.400 -0.170 0.000 2.403 155 K HA 0.207 4.526 4.320 -0.002 0.000 0.199 155 K C -0.008 176.586 176.600 -0.011 0.000 1.199 155 K CA 0.193 56.455 56.287 -0.043 0.000 0.924 155 K CB 0.502 32.983 32.500 -0.032 0.000 1.137 155 K HN 0.687 nan 8.250 nan 0.000 0.510 156 D N -0.751 119.583 120.400 -0.109 0.000 2.404 156 D HA 0.135 4.774 4.640 -0.002 0.000 0.267 156 D C -0.515 175.697 176.300 -0.148 0.000 1.194 156 D CA -0.482 53.483 54.000 -0.059 0.000 0.910 156 D CB 0.179 40.940 40.800 -0.065 0.000 1.090 156 D HN 0.031 nan 8.370 nan 0.000 0.511 157 W N 1.706 123.013 121.300 0.011 0.000 2.560 157 W HA -0.128 4.531 4.660 -0.001 0.000 0.252 157 W C 2.353 178.883 176.519 0.018 0.000 1.242 157 W CA 0.842 58.199 57.345 0.019 0.000 1.242 157 W CB -0.266 29.211 29.460 0.029 0.000 1.136 157 W HN 0.400 nan 8.180 nan 0.000 0.625 158 S N -0.276 115.513 115.700 0.149 0.000 2.453 158 S HA -0.074 4.395 4.470 -0.002 0.000 0.231 158 S C 1.400 176.036 174.600 0.059 0.000 1.005 158 S CA 0.715 58.980 58.200 0.108 0.000 0.949 158 S CB -0.181 63.062 63.200 0.072 0.000 0.774 158 S HN 0.253 nan 8.310 nan 0.000 0.510 159 K N 1.363 121.752 120.400 -0.018 0.000 2.493 159 K HA 0.342 4.661 4.320 -0.002 0.000 0.207 159 K C -0.943 175.659 176.600 0.004 0.000 1.033 159 K CA -0.043 56.189 56.287 -0.092 0.000 1.161 159 K CB 0.844 33.203 32.500 -0.235 0.000 0.873 159 K HN 0.250 nan 8.250 nan 0.000 0.491 160 V N 1.432 121.390 119.914 0.074 0.000 2.448 160 V HA 0.345 4.464 4.120 -0.002 0.000 0.295 160 V C -0.172 175.982 176.094 0.101 0.000 1.025 160 V CA -0.907 61.438 62.300 0.076 0.000 0.859 160 V CB 2.016 33.813 31.823 -0.042 0.000 0.988 160 V HN -0.191 nan 8.190 nan 0.000 0.431 161 V N 5.808 125.735 119.914 0.022 0.000 2.735 161 V HA 0.527 4.646 4.120 -0.002 0.000 0.310 161 V C -0.428 175.629 176.094 -0.062 0.000 1.061 161 V CA -0.631 61.585 62.300 -0.140 0.000 0.913 161 V CB 2.227 33.707 31.823 -0.572 0.000 1.005 161 V HN 0.661 nan 8.190 nan 0.000 0.428 162 L N 3.709 124.912 121.223 -0.033 0.000 2.296 162 L HA 0.785 5.124 4.340 -0.002 0.000 0.286 162 L C 0.182 177.033 176.870 -0.031 0.000 1.023 162 L CA -0.453 54.390 54.840 0.004 0.000 0.812 162 L CB 1.675 43.762 42.059 0.047 0.000 1.223 162 L HN 0.758 nan 8.230 nan 0.000 0.421 163 A N 3.786 126.602 122.820 -0.006 0.000 2.267 163 A HA 0.405 4.724 4.320 -0.002 0.000 0.315 163 A C -1.274 176.340 177.584 0.050 0.000 1.297 163 A CA -0.369 51.673 52.037 0.008 0.000 0.865 163 A CB 0.381 19.378 19.000 -0.006 0.000 1.165 163 A HN 0.579 nan 8.150 nan 0.000 0.513 164 Y N 2.324 122.602 120.300 -0.037 0.000 2.350 164 Y HA 0.498 5.048 4.550 -0.001 0.000 0.340 164 Y C -0.217 175.640 175.900 -0.071 0.000 1.006 164 Y CA -0.776 57.321 58.100 -0.005 0.000 1.166 164 Y CB 0.950 39.455 38.460 0.076 0.000 1.168 164 Y HN 0.690 nan 8.280 nan 0.000 0.502 165 E N 8.449 128.246 120.200 -0.671 0.000 2.207 165 E HA 0.253 4.602 4.350 -0.002 0.000 0.250 165 E C -2.857 173.251 176.600 -0.820 0.000 0.890 165 E CA -2.439 53.513 56.400 -0.746 0.000 0.749 165 E CB 1.080 30.523 29.700 -0.428 0.000 1.193 165 E HN 0.449 nan 8.360 nan 0.000 0.423 166 P HA -0.035 nan 4.420 nan 0.000 0.268 166 P C 0.727 177.636 177.300 -0.652 0.000 1.282 166 P CA -0.004 62.619 63.100 -0.796 0.000 0.880 166 P CB 1.206 32.305 31.700 -1.002 0.000 0.971 167 V N 5.164 124.909 119.914 -0.282 0.000 2.379 167 V HA -0.185 3.934 4.120 -0.002 0.000 0.245 167 V C 2.432 178.440 176.094 -0.143 0.000 1.044 167 V CA 1.660 63.848 62.300 -0.187 0.000 1.036 167 V CB -1.463 30.308 31.823 -0.087 0.000 0.664 167 V HN 0.646 nan 8.190 nan 0.000 0.453 168 W N 1.107 122.369 121.300 -0.064 0.000 2.285 168 W HA -0.279 4.380 4.660 -0.001 0.000 0.290 168 W C 1.692 178.200 176.519 -0.019 0.000 1.217 168 W CA 1.583 58.906 57.345 -0.036 0.000 1.207 168 W CB -0.953 28.505 29.460 -0.003 0.000 1.136 168 W HN 0.329 nan 8.180 nan 0.000 0.546 169 A N 1.902 124.443 122.820 -0.466 0.000 2.164 169 A HA 0.147 4.466 4.320 -0.002 0.000 0.218 169 A C 1.969 179.376 177.584 -0.296 0.000 2.050 169 A CA 0.955 52.681 52.037 -0.519 0.000 0.910 169 A CB -1.213 16.895 19.000 -1.488 0.000 1.391 169 A HN 0.222 nan 8.150 nan 0.000 0.614 170 I N 0.418 120.789 120.570 -0.332 0.000 2.419 170 I HA -0.249 3.920 4.170 -0.002 0.000 0.229 170 I C 1.489 177.552 176.117 -0.090 0.000 0.948 170 I CA 2.080 63.278 61.300 -0.170 0.000 1.247 170 I CB -1.349 36.554 38.000 -0.162 0.000 0.956 170 I HN 0.261 nan 8.210 nan 0.000 0.388 171 G N -0.938 107.823 108.800 -0.065 0.000 3.506 171 G HA2 0.425 4.384 3.960 -0.002 0.000 0.268 171 G HA3 0.425 4.384 3.960 -0.002 0.000 0.268 171 G C 0.405 175.298 174.900 -0.012 0.000 0.959 171 G CA 0.437 45.520 45.100 -0.029 0.000 1.823 171 G HN 0.773 nan 8.290 nan 0.000 0.615 172 T N -1.487 113.067 114.554 0.001 0.000 3.993 172 T HA 0.415 4.764 4.350 -0.002 0.000 0.314 172 T C 1.138 175.863 174.700 0.042 0.000 0.879 172 T CA 1.208 63.325 62.100 0.028 0.000 0.892 172 T CB -0.755 68.145 68.868 0.053 0.000 1.155 172 T HN 1.766 nan 8.240 nan 0.000 0.677 173 G N 2.162 110.978 108.800 0.026 0.000 2.936 173 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.237 173 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.237 173 G C 0.126 175.049 174.900 0.037 0.000 1.403 173 G CA 0.606 45.726 45.100 0.033 0.000 1.011 173 G HN 0.842 nan 8.290 nan 0.000 0.568 174 K N -2.107 118.339 120.400 0.076 0.000 1.791 174 K HA -0.237 4.082 4.320 -0.002 0.000 0.140 174 K C 1.909 178.574 176.600 0.110 0.000 1.312 174 K CA 4.220 60.579 56.287 0.121 0.000 0.382 174 K CB -1.701 30.890 32.500 0.151 0.000 0.635 174 K HN 1.617 nan 8.250 nan 0.000 0.838 175 T N -3.426 111.215 114.554 0.146 0.000 3.212 175 T HA 0.549 4.898 4.350 -0.002 0.000 0.157 175 T C 0.297 175.059 174.700 0.103 0.000 0.908 175 T CA 0.576 62.768 62.100 0.153 0.000 0.954 175 T CB -0.248 68.806 68.868 0.309 0.000 1.709 175 T HN 1.547 nan 8.240 nan 0.000 0.335 176 A N 2.343 125.282 122.820 0.199 0.000 2.578 176 A HA -0.021 4.298 4.320 -0.002 0.000 0.298 176 A C 0.517 178.150 177.584 0.080 0.000 1.472 176 A CA 0.657 52.779 52.037 0.141 0.000 0.734 176 A CB -2.652 16.346 19.000 -0.003 0.000 1.091 176 A HN 1.466 nan 8.150 nan 0.000 0.426 177 T N -1.707 112.918 114.554 0.119 0.000 2.919 177 T HA 0.492 4.841 4.350 -0.002 0.000 0.302 177 T C -0.877 173.823 174.700 0.001 0.000 1.031 177 T CA -0.971 61.166 62.100 0.062 0.000 1.127 177 T CB 0.896 69.811 68.868 0.079 0.000 0.952 177 T HN 0.185 nan 8.240 nan 0.000 0.540 178 P HA -0.183 nan 4.420 nan 0.000 0.218 178 P C 1.438 178.712 177.300 -0.043 0.000 1.150 178 P CA 1.256 64.304 63.100 -0.087 0.000 0.841 178 P CB 0.075 31.747 31.700 -0.048 0.000 0.784 179 Q N -0.624 119.181 119.800 0.008 0.000 2.083 179 Q HA -0.157 4.182 4.340 -0.002 0.000 0.198 179 Q C 2.433 178.471 176.000 0.064 0.000 0.969 179 Q CA 1.482 57.304 55.803 0.031 0.000 0.838 179 Q CB -0.691 28.068 28.738 0.035 0.000 0.900 179 Q HN 0.488 nan 8.270 nan 0.000 0.436 180 Q N -0.429 119.437 119.800 0.109 0.000 2.123 180 Q HA 0.044 4.383 4.340 -0.002 0.000 0.199 180 Q C 2.043 178.177 176.000 0.224 0.000 0.966 180 Q CA 1.131 57.041 55.803 0.178 0.000 0.845 180 Q CB -0.303 28.590 28.738 0.257 0.000 0.907 180 Q HN 0.293 nan 8.270 nan 0.000 0.439 181 A N 1.602 124.532 122.820 0.184 0.000 1.902 181 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 181 A C 2.228 179.847 177.584 0.058 0.000 1.181 181 A CA 1.741 53.885 52.037 0.178 0.000 0.623 181 A CB -0.602 18.294 19.000 -0.173 0.000 0.818 181 A HN 0.306 nan 8.150 nan 0.000 0.443 182 Q N 0.690 120.483 119.800 -0.012 0.000 2.112 182 Q HA -0.236 4.103 4.340 -0.002 0.000 0.206 182 Q C 1.858 177.916 176.000 0.096 0.000 0.987 182 Q CA 2.608 58.418 55.803 0.012 0.000 0.858 182 Q CB -0.495 28.254 28.738 0.019 0.000 0.905 182 Q HN 0.841 nan 8.270 nan 0.000 0.420 183 E N -1.077 119.177 120.200 0.090 0.000 2.031 183 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 183 E C 1.820 178.468 176.600 0.081 0.000 0.994 183 E CA 1.975 58.424 56.400 0.081 0.000 0.800 183 E CB -0.597 29.143 29.700 0.066 0.000 0.752 183 E HN 0.161 nan 8.360 nan 0.000 0.447 184 V N 1.471 121.419 119.914 0.058 0.000 2.261 184 V HA -0.296 3.823 4.120 -0.002 0.000 0.246 184 V C 2.479 178.602 176.094 0.048 0.000 1.047 184 V CA 2.333 64.582 62.300 -0.084 0.000 1.015 184 V CB -1.067 30.448 31.823 -0.513 0.000 0.642 184 V HN 0.444 nan 8.190 nan 0.000 0.446 185 H N -0.297 118.768 119.070 -0.008 0.000 2.321 185 H HA -0.257 4.298 4.556 -0.002 0.000 0.295 185 H C 2.523 177.901 175.328 0.083 0.000 1.102 185 H CA 2.077 58.166 56.048 0.068 0.000 1.266 185 H CB 0.133 29.968 29.762 0.122 0.000 1.363 185 H HN 0.528 nan 8.280 nan 0.000 0.492 186 E N 0.966 121.295 120.200 0.215 0.000 2.051 186 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 186 E C 2.137 178.822 176.600 0.143 0.000 0.991 186 E CA 1.151 57.641 56.400 0.151 0.000 0.799 186 E CB 0.186 29.950 29.700 0.106 0.000 0.748 186 E HN 0.433 nan 8.360 nan 0.000 0.449 187 K N 0.284 120.780 120.400 0.161 0.000 2.025 187 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 187 K C 2.336 179.129 176.600 0.322 0.000 1.049 187 K CA 0.911 57.351 56.287 0.256 0.000 0.933 187 K CB -0.192 32.493 32.500 0.308 0.000 0.714 187 K HN 0.155 nan 8.250 nan 0.000 0.438 188 L N 0.932 122.313 121.223 0.263 0.000 1.978 188 L HA -0.281 4.058 4.340 -0.002 0.000 0.218 188 L C 2.832 179.819 176.870 0.195 0.000 1.075 188 L CA 1.619 56.597 54.840 0.230 0.000 0.767 188 L CB -0.455 41.642 42.059 0.064 0.000 0.890 188 L HN 0.236 nan 8.230 nan 0.000 0.434 189 R N -0.081 120.492 120.500 0.121 0.000 2.117 189 R HA -0.175 4.164 4.340 -0.002 0.000 0.243 189 R C 2.123 178.464 176.300 0.068 0.000 1.143 189 R CA 1.701 57.848 56.100 0.079 0.000 0.968 189 R CB -0.495 29.853 30.300 0.079 0.000 0.863 189 R HN 0.446 nan 8.270 nan 0.000 0.444 190 G N -0.643 108.215 108.800 0.097 0.000 2.421 190 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.217 190 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.217 190 G C 1.126 176.044 174.900 0.031 0.000 1.143 190 G CA 0.404 45.533 45.100 0.048 0.000 0.784 190 G HN 0.563 nan 8.290 nan 0.000 0.541 191 W N 0.733 121.969 121.300 -0.108 0.000 2.355 191 W HA -0.046 4.614 4.660 -0.001 0.000 0.309 191 W C 2.194 178.707 176.519 -0.010 0.000 1.206 191 W CA 1.142 58.378 57.345 -0.181 0.000 1.284 191 W CB -0.319 28.842 29.460 -0.499 0.000 1.145 191 W HN 0.141 nan 8.180 nan 0.000 0.502 192 L N 1.684 123.059 121.223 0.252 0.000 2.079 192 L HA -0.223 4.115 4.340 -0.002 0.000 0.210 192 L C 2.584 179.316 176.870 -0.230 0.000 1.081 192 L CA 2.123 56.989 54.840 0.044 0.000 0.752 192 L CB -1.205 40.894 42.059 0.066 0.000 0.896 192 L HN -0.094 nan 8.230 nan 0.000 0.433 193 K N -0.495 119.793 120.400 -0.187 0.000 2.032 193 K HA -0.164 4.155 4.320 -0.002 0.000 0.209 193 K C 2.119 178.545 176.600 -0.291 0.000 1.048 193 K CA 2.355 58.522 56.287 -0.200 0.000 0.927 193 K CB -0.801 31.617 32.500 -0.136 0.000 0.712 193 K HN 0.566 nan 8.250 nan 0.000 0.441 194 T N -2.450 111.863 114.554 -0.402 0.000 2.978 194 T HA -0.017 4.331 4.350 -0.002 0.000 0.262 194 T C 1.256 175.381 174.700 -0.958 0.000 1.063 194 T CA 0.921 62.646 62.100 -0.624 0.000 1.140 194 T CB -0.318 68.166 68.868 -0.641 0.000 0.886 194 T HN 0.363 nan 8.240 nan 0.000 0.470 195 H N -0.446 118.123 119.070 -0.836 0.000 2.586 195 H HA 0.547 5.102 4.556 -0.002 0.000 0.273 195 H C 1.341 176.361 175.328 -0.514 0.000 0.997 195 H CA 0.158 55.693 56.048 -0.856 0.000 1.177 195 H CB 0.711 29.540 29.762 -1.556 0.000 1.471 195 H HN 0.281 nan 8.280 nan 0.000 0.538 196 V N -1.396 118.307 119.914 -0.351 0.000 3.668 196 V HA 0.291 4.410 4.120 -0.002 0.000 0.199 196 V C 0.281 176.251 176.094 -0.207 0.000 1.241 196 V CA 0.497 62.654 62.300 -0.239 0.000 1.308 196 V CB 0.780 32.397 31.823 -0.344 0.000 1.411 196 V HN 0.347 nan 8.190 nan 0.000 0.535 197 S N 0.039 115.604 115.700 -0.225 0.000 2.614 197 S HA 0.207 4.676 4.470 -0.002 0.000 0.280 197 S C -0.771 173.733 174.600 -0.160 0.000 1.111 197 S CA 0.067 58.168 58.200 -0.165 0.000 0.847 197 S CB 1.205 64.332 63.200 -0.121 0.000 1.079 197 S HN 0.435 nan 8.310 nan 0.000 0.452 198 D N 1.873 122.202 120.400 -0.119 0.000 2.317 198 D HA 0.236 4.875 4.640 -0.002 0.000 0.211 198 D C 1.983 178.236 176.300 -0.077 0.000 0.966 198 D CA 0.898 54.840 54.000 -0.096 0.000 0.876 198 D CB -0.357 40.401 40.800 -0.070 0.000 0.927 198 D HN 0.716 nan 8.370 nan 0.000 0.519 199 A N 0.918 123.693 122.820 -0.074 0.000 1.845 199 A HA -0.146 4.173 4.320 -0.002 0.000 0.215 199 A C 2.375 179.923 177.584 -0.059 0.000 1.195 199 A CA 1.423 53.433 52.037 -0.046 0.000 0.616 199 A CB -1.076 17.905 19.000 -0.032 0.000 0.832 199 A HN 0.172 nan 8.150 nan 0.000 0.443 200 V N -0.056 119.790 119.914 -0.113 0.000 2.392 200 V HA -0.288 3.831 4.120 -0.002 0.000 0.249 200 V C 3.054 179.042 176.094 -0.177 0.000 1.059 200 V CA 2.039 64.230 62.300 -0.182 0.000 1.051 200 V CB -1.136 30.427 31.823 -0.435 0.000 0.658 200 V HN 0.649 nan 8.190 nan 0.000 0.455 201 A N -1.161 121.560 122.820 -0.165 0.000 1.908 201 A HA -0.301 4.018 4.320 -0.002 0.000 0.218 201 A C 2.108 179.666 177.584 -0.043 0.000 1.181 201 A CA 2.048 54.017 52.037 -0.113 0.000 0.627 201 A CB -0.401 18.543 19.000 -0.094 0.000 0.818 201 A HN 0.654 nan 8.150 nan 0.000 0.445 202 Q N -0.828 118.954 119.800 -0.030 0.000 2.424 202 Q HA -0.008 4.330 4.340 -0.002 0.000 0.204 202 Q C 2.138 178.151 176.000 0.021 0.000 0.933 202 Q CA 0.954 56.760 55.803 0.005 0.000 0.929 202 Q CB 0.101 28.842 28.738 0.005 0.000 1.037 202 Q HN 0.791 nan 8.270 nan 0.000 0.511 203 S N -0.375 115.337 115.700 0.021 0.000 2.456 203 S HA 0.013 4.482 4.470 -0.002 0.000 0.224 203 S C 0.932 175.576 174.600 0.074 0.000 1.035 203 S CA -0.064 58.168 58.200 0.054 0.000 0.940 203 S CB 0.132 63.372 63.200 0.067 0.000 0.799 203 S HN 0.076 nan 8.310 nan 0.000 0.508 204 T N 3.359 117.951 114.554 0.064 0.000 2.794 204 T HA 0.439 4.788 4.350 -0.002 0.000 0.296 204 T C -0.340 174.393 174.700 0.055 0.000 0.949 204 T CA -0.348 61.805 62.100 0.087 0.000 1.101 204 T CB 0.744 69.675 68.868 0.106 0.000 0.905 204 T HN 0.196 nan 8.240 nan 0.000 0.516 205 R N 2.594 123.118 120.500 0.040 0.000 2.267 205 R HA 0.401 4.740 4.340 -0.002 0.000 0.319 205 R C -0.174 176.109 176.300 -0.028 0.000 1.067 205 R CA -0.056 56.046 56.100 0.004 0.000 0.936 205 R CB 0.120 30.384 30.300 -0.059 0.000 1.006 205 R HN 0.622 nan 8.270 nan 0.000 0.452 206 I N 5.777 126.337 120.570 -0.016 0.000 2.382 206 I HA 0.344 4.513 4.170 -0.002 0.000 0.285 206 I C 0.131 176.255 176.117 0.013 0.000 1.007 206 I CA -0.733 60.514 61.300 -0.089 0.000 1.142 206 I CB 0.907 38.780 38.000 -0.212 0.000 1.289 206 I HN 0.541 nan 8.210 nan 0.000 0.453 207 I N 3.423 124.007 120.570 0.025 0.000 2.525 207 I HA 0.474 4.643 4.170 -0.002 0.000 0.301 207 I C -1.362 174.944 176.117 0.316 0.000 0.992 207 I CA -0.764 60.623 61.300 0.144 0.000 1.162 207 I CB 2.070 40.091 38.000 0.035 0.000 1.332 207 I HN 0.480 nan 8.210 nan 0.000 0.458 208 Y N 4.030 124.483 120.300 0.256 0.000 2.313 208 Y HA 0.590 5.139 4.550 -0.002 0.000 0.332 208 Y C 0.741 176.796 175.900 0.259 0.000 1.071 208 Y CA -0.202 58.081 58.100 0.305 0.000 1.169 208 Y CB 1.661 40.204 38.460 0.138 0.000 1.192 208 Y HN 0.765 nan 8.280 nan 0.000 0.487 209 G N 3.853 112.263 108.800 -0.650 0.000 3.863 209 G HA2 0.309 4.268 3.960 -0.002 0.000 0.290 209 G HA3 0.309 4.268 3.960 -0.002 0.000 0.290 209 G C 0.434 174.891 174.900 -0.739 0.000 1.018 209 G CA 0.132 44.900 45.100 -0.555 0.000 0.824 209 G HN 1.034 nan 8.290 nan 0.000 0.507 210 G N 0.452 108.499 108.800 -1.254 0.000 2.504 210 G HA2 0.377 4.336 3.960 -0.002 0.000 0.257 210 G HA3 0.377 4.336 3.960 -0.002 0.000 0.257 210 G C 0.046 174.841 174.900 -0.175 0.000 1.451 210 G CA -0.197 44.538 45.100 -0.609 0.000 1.059 210 G HN 0.183 nan 8.290 nan 0.000 0.550 211 S N 0.004 115.700 115.700 -0.007 0.000 2.485 211 S HA 0.386 4.855 4.470 -0.002 0.000 0.312 211 S C 0.103 174.757 174.600 0.091 0.000 1.102 211 S CA -0.481 57.731 58.200 0.020 0.000 1.066 211 S CB 0.655 63.851 63.200 -0.007 0.000 1.102 211 S HN 0.421 nan 8.310 nan 0.000 0.519 212 V N 3.787 123.744 119.914 0.072 0.000 2.644 212 V HA 0.716 4.835 4.120 -0.002 0.000 0.295 212 V C 0.745 176.806 176.094 -0.055 0.000 1.053 212 V CA -0.518 61.779 62.300 -0.005 0.000 0.987 212 V CB 1.583 33.335 31.823 -0.118 0.000 1.006 212 V HN 0.926 nan 8.190 nan 0.000 0.472 213 T N 0.001 114.503 114.554 -0.087 0.000 2.754 213 T HA 0.524 4.873 4.350 -0.002 0.000 0.296 213 T C 0.984 175.640 174.700 -0.074 0.000 1.205 213 T CA 0.063 62.129 62.100 -0.056 0.000 1.009 213 T CB 1.386 70.241 68.868 -0.020 0.000 1.368 213 T HN 0.721 nan 8.240 nan 0.000 0.509 214 G N -0.369 108.410 108.800 -0.034 0.000 2.408 214 G HA2 0.199 4.158 3.960 -0.002 0.000 0.217 214 G HA3 0.199 4.158 3.960 -0.002 0.000 0.217 214 G C 1.353 176.242 174.900 -0.018 0.000 1.150 214 G CA 0.791 45.876 45.100 -0.024 0.000 0.776 214 G HN 1.085 nan 8.290 nan 0.000 0.542 215 G N 0.708 109.501 108.800 -0.012 0.000 2.395 215 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.214 215 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.214 215 G C 1.721 176.620 174.900 -0.001 0.000 1.177 215 G CA 0.892 45.990 45.100 -0.003 0.000 0.794 215 G HN 0.349 nan 8.290 nan 0.000 0.532 216 N N 0.476 119.171 118.700 -0.008 0.000 2.025 216 N HA -0.188 4.550 4.740 -0.002 0.000 0.194 216 N C 2.578 178.099 175.510 0.018 0.000 1.044 216 N CA 1.892 54.941 53.050 -0.000 0.000 0.851 216 N CB -0.957 37.514 38.487 -0.027 0.000 1.036 216 N HN 0.502 nan 8.380 nan 0.000 0.422 217 C N 1.587 120.872 119.300 -0.025 0.000 2.336 217 C HA -0.219 4.240 4.460 -0.002 0.000 0.272 217 C C 2.569 177.668 174.990 0.181 0.000 1.160 217 C CA 1.516 60.539 59.018 0.008 0.000 1.783 217 C CB -1.436 26.213 27.740 -0.151 0.000 2.050 217 C HN 0.456 nan 8.230 nan 0.000 0.443 218 K N 2.895 123.354 120.400 0.098 0.000 2.032 218 K HA -0.311 4.008 4.320 -0.002 0.000 0.218 218 K C 2.186 178.835 176.600 0.083 0.000 1.054 218 K CA 2.996 59.333 56.287 0.082 0.000 0.941 218 K CB -1.056 31.469 32.500 0.041 0.000 0.720 218 K HN 0.895 nan 8.250 nan 0.000 0.449 219 E N 0.618 120.856 120.200 0.062 0.000 2.070 219 E HA -0.232 4.117 4.350 -0.002 0.000 0.197 219 E C 2.422 179.048 176.600 0.044 0.000 1.004 219 E CA 1.730 58.153 56.400 0.040 0.000 0.805 219 E CB -0.469 29.246 29.700 0.026 0.000 0.744 219 E HN 0.421 nan 8.360 nan 0.000 0.451 220 L N 0.986 122.266 121.223 0.095 0.000 2.005 220 L HA -0.091 4.248 4.340 -0.002 0.000 0.207 220 L C 2.931 179.846 176.870 0.076 0.000 1.072 220 L CA 1.259 56.142 54.840 0.073 0.000 0.744 220 L CB -0.576 41.614 42.059 0.219 0.000 0.895 220 L HN 0.268 nan 8.230 nan 0.000 0.433 221 A N 0.284 123.226 122.820 0.203 0.000 1.948 221 A HA -0.290 4.029 4.320 -0.002 0.000 0.220 221 A C 2.540 180.124 177.584 0.001 0.000 1.177 221 A CA 2.316 54.422 52.037 0.116 0.000 0.636 221 A CB -0.958 18.148 19.000 0.176 0.000 0.815 221 A HN 0.564 nan 8.150 nan 0.000 0.449 222 S N -0.581 115.126 115.700 0.012 0.000 2.374 222 S HA -0.171 4.298 4.470 -0.002 0.000 0.227 222 S C 1.085 175.683 174.600 -0.002 0.000 1.037 222 S CA 0.916 59.113 58.200 -0.005 0.000 1.024 222 S CB -0.606 62.599 63.200 0.008 0.000 0.861 222 S HN 0.571 nan 8.310 nan 0.000 0.456 223 Q N 0.950 120.751 119.800 0.002 0.000 2.414 223 Q HA 0.051 4.390 4.340 -0.002 0.000 0.288 223 Q C 1.246 177.269 176.000 0.039 0.000 1.086 223 Q CA 0.276 56.091 55.803 0.019 0.000 0.943 223 Q CB -0.086 28.641 28.738 -0.019 0.000 1.282 223 Q HN 0.578 nan 8.270 nan 0.000 0.438 224 H N 1.881 120.956 119.070 0.008 0.000 2.293 224 H HA -0.117 4.438 4.556 -0.001 0.000 0.300 224 H C 0.029 175.390 175.328 0.055 0.000 1.082 224 H CA 1.687 57.751 56.048 0.028 0.000 1.308 224 H CB 0.705 30.485 29.762 0.030 0.000 1.375 224 H HN 0.562 nan 8.280 nan 0.000 0.495 225 D N 1.152 121.695 120.400 0.239 0.000 2.388 225 D HA 0.050 4.689 4.640 -0.002 0.000 0.221 225 D C 0.036 176.505 176.300 0.282 0.000 1.133 225 D CA 0.068 54.215 54.000 0.245 0.000 0.831 225 D CB 0.677 41.659 40.800 0.303 0.000 0.962 225 D HN 0.133 nan 8.370 nan 0.000 0.502 226 V N -0.743 119.260 119.914 0.148 0.000 2.370 226 V HA 0.320 4.439 4.120 -0.002 0.000 0.279 226 V C 0.221 176.408 176.094 0.156 0.000 1.029 226 V CA -0.598 61.810 62.300 0.180 0.000 0.870 226 V CB 1.818 33.534 31.823 -0.179 0.000 0.984 226 V HN -0.137 nan 8.190 nan 0.000 0.451 227 D N 4.258 124.768 120.400 0.184 0.000 2.395 227 D HA 0.458 5.097 4.640 -0.002 0.000 0.226 227 D C 0.864 177.178 176.300 0.023 0.000 1.146 227 D CA 1.074 55.168 54.000 0.156 0.000 0.830 227 D CB 0.925 41.797 40.800 0.120 0.000 0.958 227 D HN 1.159 nan 8.370 nan 0.000 0.501 228 G N 0.318 109.000 108.800 -0.197 0.000 2.260 228 G HA2 0.189 4.148 3.960 -0.002 0.000 0.250 228 G HA3 0.189 4.148 3.960 -0.002 0.000 0.250 228 G C -1.712 172.725 174.900 -0.772 0.000 1.340 228 G CA -1.070 43.596 45.100 -0.723 0.000 1.056 228 G HN 0.083 nan 8.290 nan 0.000 0.471 229 F N -1.123 118.821 119.950 -0.010 0.000 2.654 229 F HA 0.680 5.206 4.527 -0.002 0.000 0.308 229 F C -0.517 175.335 175.800 0.086 0.000 1.108 229 F CA -0.810 57.254 58.000 0.107 0.000 0.957 229 F CB 1.980 41.071 39.000 0.152 0.000 1.309 229 F HN 0.527 nan 8.300 nan 0.000 0.446 230 L N 3.234 124.629 121.223 0.287 0.000 2.262 230 L HA 0.774 5.113 4.340 -0.002 0.000 0.288 230 L C -1.151 175.820 176.870 0.168 0.000 1.035 230 L CA -0.382 54.557 54.840 0.166 0.000 0.820 230 L CB 0.751 42.860 42.059 0.085 0.000 1.204 230 L HN 0.420 nan 8.230 nan 0.000 0.424 231 V N 5.724 125.741 119.914 0.173 0.000 2.459 231 V HA 0.716 4.835 4.120 -0.002 0.000 0.295 231 V C 0.725 176.864 176.094 0.075 0.000 1.029 231 V CA 0.052 62.437 62.300 0.141 0.000 0.874 231 V CB 0.856 32.821 31.823 0.237 0.000 0.985 231 V HN 0.863 nan 8.190 nan 0.000 0.438 232 G N 2.754 111.588 108.800 0.056 0.000 2.992 232 G HA2 0.360 4.319 3.960 -0.002 0.000 0.201 232 G HA3 0.360 4.319 3.960 -0.002 0.000 0.201 232 G C 1.364 176.281 174.900 0.028 0.000 2.057 232 G CA 0.520 45.645 45.100 0.043 0.000 0.800 232 G HN 0.916 nan 8.290 nan 0.000 0.700 233 G N 1.013 109.822 108.800 0.015 0.000 2.574 233 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.220 233 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.220 233 G C 1.965 176.854 174.900 -0.019 0.000 1.173 233 G CA 2.141 47.239 45.100 -0.004 0.000 0.772 233 G HN 0.949 nan 8.290 nan 0.000 0.585 234 A N 0.729 123.550 122.820 0.001 0.000 2.172 234 A HA 0.125 4.444 4.320 -0.002 0.000 0.216 234 A C 2.586 180.183 177.584 0.022 0.000 1.154 234 A CA 2.082 54.130 52.037 0.018 0.000 0.701 234 A CB -0.472 18.546 19.000 0.030 0.000 0.789 234 A HN 0.830 nan 8.150 nan 0.000 0.465 235 S N -0.590 115.079 115.700 -0.052 0.000 2.522 235 S HA 0.084 4.553 4.470 -0.002 0.000 0.227 235 S C 1.397 175.802 174.600 -0.325 0.000 0.986 235 S CA 0.708 58.706 58.200 -0.336 0.000 0.929 235 S CB -0.442 62.546 63.200 -0.353 0.000 0.769 235 S HN 0.458 nan 8.310 nan 0.000 0.529 236 L N 0.488 121.569 121.223 -0.237 0.000 2.591 236 L HA 0.289 4.628 4.340 -0.002 0.000 0.228 236 L C 0.380 177.132 176.870 -0.198 0.000 1.133 236 L CA 0.136 54.784 54.840 -0.320 0.000 0.880 236 L CB -0.141 41.768 42.059 -0.251 0.000 1.033 236 L HN 0.330 nan 8.230 nan 0.000 0.450 237 K N -1.353 118.991 120.400 -0.093 0.000 2.378 237 K HA 0.430 4.749 4.320 -0.002 0.000 0.244 237 K C -2.021 174.597 176.600 0.029 0.000 1.039 237 K CA -1.863 54.401 56.287 -0.038 0.000 0.863 237 K CB 0.378 32.866 32.500 -0.021 0.000 1.326 237 K HN -0.432 nan 8.250 nan 0.000 0.460 238 P HA -0.225 nan 4.420 nan 0.000 0.221 238 P C 0.930 178.280 177.300 0.083 0.000 1.145 238 P CA 1.233 64.368 63.100 0.059 0.000 0.795 238 P CB 0.166 31.884 31.700 0.030 0.000 0.775 239 E N -0.970 119.273 120.200 0.071 0.000 2.333 239 E HA -0.229 4.120 4.350 -0.002 0.000 0.200 239 E C 1.605 178.268 176.600 0.105 0.000 1.010 239 E CA 0.514 56.954 56.400 0.067 0.000 0.841 239 E CB -0.600 29.129 29.700 0.049 0.000 0.757 239 E HN 0.137 nan 8.360 nan 0.000 0.508 240 F N 0.445 120.386 119.950 -0.015 0.000 2.134 240 F HA -0.177 4.349 4.527 -0.002 0.000 0.299 240 F C 1.914 177.711 175.800 -0.004 0.000 1.097 240 F CA 1.224 59.220 58.000 -0.006 0.000 1.264 240 F CB -0.389 38.627 39.000 0.027 0.000 1.001 240 F HN -0.098 nan 8.300 nan 0.000 0.479 241 V N 0.609 120.520 119.914 -0.006 0.000 2.392 241 V HA -0.329 3.790 4.120 -0.002 0.000 0.249 241 V C 2.223 178.249 176.094 -0.113 0.000 1.059 241 V CA 2.239 64.473 62.300 -0.110 0.000 1.051 241 V CB -0.743 31.061 31.823 -0.031 0.000 0.658 241 V HN 0.338 nan 8.190 nan 0.000 0.455 242 D N -0.060 120.308 120.400 -0.054 0.000 2.117 242 D HA -0.140 4.499 4.640 -0.002 0.000 0.197 242 D C 2.055 178.319 176.300 -0.059 0.000 0.987 242 D CA 1.563 55.538 54.000 -0.042 0.000 0.829 242 D CB -0.039 40.751 40.800 -0.016 0.000 0.961 242 D HN 0.428 nan 8.370 nan 0.000 0.460 243 I N 0.919 121.435 120.570 -0.090 0.000 2.163 243 I HA -0.220 3.949 4.170 -0.002 0.000 0.240 243 I C 2.492 178.572 176.117 -0.062 0.000 1.081 243 I CA 0.602 61.839 61.300 -0.106 0.000 1.353 243 I CB -0.207 37.699 38.000 -0.156 0.000 1.054 243 I HN -0.073 nan 8.210 nan 0.000 0.407 244 I N 1.143 121.561 120.570 -0.254 0.000 2.091 244 I HA -0.373 3.796 4.170 -0.002 0.000 0.240 244 I C 1.325 177.430 176.117 -0.020 0.000 1.046 244 I CA 1.603 62.771 61.300 -0.220 0.000 1.306 244 I CB -0.582 37.165 38.000 -0.422 0.000 1.018 244 I HN 0.351 nan 8.210 nan 0.000 0.404 245 N N 1.323 119.957 118.700 -0.110 0.000 2.471 245 N HA 0.106 4.845 4.740 -0.002 0.000 0.205 245 N C 1.193 176.643 175.510 -0.101 0.000 1.251 245 N CA 0.674 53.610 53.050 -0.190 0.000 0.843 245 N CB -0.091 38.285 38.487 -0.184 0.000 1.044 245 N HN 0.369 nan 8.380 nan 0.000 0.461 246 A N 1.604 124.445 122.820 0.034 0.000 1.830 246 A HA -0.168 4.151 4.320 -0.002 0.000 0.214 246 A C 1.251 178.829 177.584 -0.010 0.000 1.218 246 A CA 0.816 52.893 52.037 0.066 0.000 0.628 246 A CB -0.669 18.478 19.000 0.244 0.000 0.860 246 A HN 0.274 nan 8.150 nan 0.000 0.454 247 K N 1.016 121.301 120.400 -0.193 0.000 2.166 247 K HA 0.016 4.335 4.320 -0.002 0.000 0.258 247 K C -0.254 176.385 176.600 0.066 0.000 1.207 247 K CA 0.952 57.079 56.287 -0.267 0.000 1.227 247 K CB -0.879 31.191 32.500 -0.717 0.000 0.872 247 K HN 0.743 nan 8.250 nan 0.000 0.426 248 H N 0.000 118.993 119.070 -0.128 0.000 2.539 248 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 248 H CA 0.000 55.998 56.048 -0.082 0.000 1.023 248 H CB 0.000 29.722 29.762 -0.066 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496