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 1r2r_1_D DATA FIRST_RESID 2 DATA SEQUENCE PSRKFFVGGN WKMNGRKKNL GELITTLNAA KVPADTEVVC APPTAYIDFA DATA SEQUENCE RQKLDPKIAV AAQNCYKVTN GAFTGEISPG MIKDCGATWV VLGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALSEGL GVIACIGEKL DEREAGITEK VVFEQTKVIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGKTATPQQA QEVHEKLRGW LKSNVSDAVA DATA SEQUENCE QSTRIIYGGS VTGATCKELA SQPDVDGFLV GGASLKPEFV DIINAKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.321 177.300 0.036 0.000 1.155 2 P CA 0.000 63.117 63.100 0.028 0.000 0.800 2 P CB 0.000 31.712 31.700 0.020 0.000 0.726 3 S N 1.107 116.829 115.700 0.037 0.000 2.553 3 S HA 0.138 4.605 4.470 -0.005 0.000 0.271 3 S C 0.483 175.121 174.600 0.064 0.000 1.362 3 S CA -0.031 58.195 58.200 0.045 0.000 1.010 3 S CB 0.701 63.925 63.200 0.042 0.000 0.865 3 S HN 0.135 nan 8.310 nan 0.000 0.543 4 R N 1.037 121.581 120.500 0.073 0.000 2.298 4 R HA 0.236 4.573 4.340 -0.005 0.000 0.310 4 R C 0.126 176.505 176.300 0.132 0.000 1.068 4 R CA -0.413 55.745 56.100 0.096 0.000 0.957 4 R CB 0.532 30.886 30.300 0.090 0.000 1.003 4 R HN 0.648 nan 8.270 nan 0.000 0.454 5 K N 3.566 124.056 120.400 0.149 0.000 2.379 5 K HA 0.004 4.321 4.320 -0.005 0.000 0.284 5 K C -0.494 176.254 176.600 0.247 0.000 1.044 5 K CA -0.240 56.159 56.287 0.187 0.000 0.974 5 K CB 0.367 32.975 32.500 0.179 0.000 0.962 5 K HN 0.321 nan 8.250 nan 0.000 0.474 6 F N 5.272 125.273 119.950 0.085 0.000 2.608 6 F HA 0.097 4.620 4.527 -0.007 0.000 0.380 6 F C -0.724 175.153 175.800 0.130 0.000 1.083 6 F CA 0.269 58.316 58.000 0.078 0.000 1.266 6 F CB 0.160 39.180 39.000 0.033 0.000 1.076 6 F HN 0.454 nan 8.300 nan 0.000 0.574 7 F N 6.588 126.209 119.950 -0.548 0.000 2.507 7 F HA 0.600 5.124 4.527 -0.005 0.000 0.328 7 F C -1.639 173.855 175.800 -0.510 0.000 1.136 7 F CA -0.782 56.985 58.000 -0.388 0.000 0.930 7 F CB 1.179 40.021 39.000 -0.264 0.000 1.166 7 F HN 0.119 nan 8.300 nan 0.000 0.436 8 V N 5.652 125.219 119.914 -0.578 0.000 2.376 8 V HA 0.629 4.746 4.120 -0.005 0.000 0.287 8 V C 0.161 176.097 176.094 -0.264 0.000 1.015 8 V CA -0.649 61.481 62.300 -0.283 0.000 0.834 8 V CB 1.290 32.980 31.823 -0.221 0.000 1.001 8 V HN 0.932 nan 8.190 nan 0.000 0.428 9 G N 2.616 111.406 108.800 -0.017 0.000 2.379 9 G HA2 0.619 4.576 3.960 -0.005 0.000 0.327 9 G HA3 0.619 4.576 3.960 -0.005 0.000 0.327 9 G C -0.065 174.979 174.900 0.239 0.000 1.145 9 G CA -0.525 44.602 45.100 0.044 0.000 0.905 9 G HN 0.964 nan 8.290 nan 0.000 0.466 10 G N 0.749 109.619 108.800 0.117 0.000 2.468 10 G HA2 0.376 4.333 3.960 -0.005 0.000 0.315 10 G HA3 0.376 4.333 3.960 -0.005 0.000 0.315 10 G C -0.571 174.279 174.900 -0.084 0.000 1.203 10 G CA -0.609 44.470 45.100 -0.035 0.000 0.962 10 G HN 0.529 nan 8.290 nan 0.000 0.476 11 N N 2.482 121.199 118.700 0.029 0.000 2.469 11 N HA 0.134 4.871 4.740 -0.005 0.000 0.239 11 N C 0.621 176.222 175.510 0.152 0.000 1.053 11 N CA -1.088 51.960 53.050 -0.002 0.000 0.937 11 N CB 0.493 38.982 38.487 0.004 0.000 1.163 11 N HN 0.508 nan 8.380 nan 0.000 0.509 12 W N 3.680 124.922 121.300 -0.096 0.000 2.699 12 W HA 0.119 4.776 4.660 -0.005 0.000 0.249 12 W C 1.059 177.544 176.519 -0.056 0.000 1.280 12 W CA -0.337 56.960 57.345 -0.081 0.000 1.345 12 W CB -0.791 28.634 29.460 -0.060 0.000 1.128 12 W HN 0.520 nan 8.180 nan 0.000 0.642 13 K N -1.225 119.247 120.400 0.120 0.000 2.009 13 K HA -0.332 3.985 4.320 -0.005 0.000 0.262 13 K C 0.397 177.044 176.600 0.078 0.000 1.647 13 K CA 1.367 57.674 56.287 0.033 0.000 0.655 13 K CB -1.455 31.052 32.500 0.013 0.000 0.797 13 K HN 0.016 nan 8.250 nan 0.000 0.855 14 M N 2.606 122.241 119.600 0.058 0.000 3.396 14 M HA 0.114 4.591 4.480 -0.005 0.000 0.255 14 M C -1.196 175.150 176.300 0.077 0.000 1.398 14 M CA 0.056 55.396 55.300 0.065 0.000 1.554 14 M CB -0.374 32.254 32.600 0.046 0.000 1.070 14 M HN 0.283 nan 8.290 nan 0.000 0.587 15 N N 1.656 120.422 118.700 0.111 0.000 2.264 15 N HA 0.740 5.477 4.740 -0.005 0.000 0.288 15 N C -0.705 174.858 175.510 0.089 0.000 1.094 15 N CA -0.114 52.980 53.050 0.072 0.000 0.817 15 N CB 2.277 40.779 38.487 0.025 0.000 1.604 15 N HN 0.665 nan 8.380 nan 0.000 0.473 16 G N 1.063 109.883 108.800 0.033 0.000 2.570 16 G HA2 -0.085 3.872 3.960 -0.005 0.000 0.686 16 G HA3 -0.085 3.872 3.960 -0.005 0.000 0.686 16 G C -1.382 173.513 174.900 -0.010 0.000 1.257 16 G CA -0.874 44.202 45.100 -0.039 0.000 0.846 16 G HN 0.482 nan 8.290 nan 0.000 0.627 17 R N -0.287 120.109 120.500 -0.173 0.000 2.922 17 R HA 0.533 4.870 4.340 -0.005 0.000 0.256 17 R C 1.350 177.315 176.300 -0.559 0.000 1.138 17 R CA -0.765 55.178 56.100 -0.261 0.000 0.995 17 R CB 0.727 30.968 30.300 -0.099 0.000 1.226 17 R HN 0.613 nan 8.270 nan 0.000 0.481 18 K N 1.055 121.062 120.400 -0.656 0.000 2.103 18 K HA -0.181 4.136 4.320 -0.005 0.000 0.207 18 K C 1.778 178.212 176.600 -0.276 0.000 1.048 18 K CA 1.700 57.507 56.287 -0.801 0.000 0.930 18 K CB 0.095 32.182 32.500 -0.688 0.000 0.716 18 K HN 0.330 nan 8.250 nan 0.000 0.444 19 K N 1.380 121.675 120.400 -0.174 0.000 1.984 19 K HA -0.160 4.157 4.320 -0.005 0.000 0.209 19 K C 1.856 178.411 176.600 -0.075 0.000 1.046 19 K CA 1.932 58.174 56.287 -0.074 0.000 0.934 19 K CB -0.057 32.407 32.500 -0.061 0.000 0.717 19 K HN 0.140 nan 8.250 nan 0.000 0.438 20 N N 0.887 119.518 118.700 -0.116 0.000 2.300 20 N HA -0.146 4.591 4.740 -0.005 0.000 0.179 20 N C 1.808 177.218 175.510 -0.166 0.000 1.016 20 N CA 1.213 54.189 53.050 -0.124 0.000 0.876 20 N CB -0.589 37.823 38.487 -0.125 0.000 0.979 20 N HN 0.261 nan 8.380 nan 0.000 0.432 21 L N -0.088 121.016 121.223 -0.199 0.000 2.093 21 L HA 0.071 4.408 4.340 -0.005 0.000 0.208 21 L C 2.544 179.410 176.870 -0.007 0.000 1.085 21 L CA 1.245 55.959 54.840 -0.210 0.000 0.755 21 L CB -0.892 41.056 42.059 -0.186 0.000 0.904 21 L HN 0.359 nan 8.230 nan 0.000 0.435 22 G N -0.028 108.846 108.800 0.125 0.000 2.440 22 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.218 22 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.218 22 G C 1.416 176.330 174.900 0.024 0.000 1.154 22 G CA 0.646 45.839 45.100 0.155 0.000 0.767 22 G HN 0.410 nan 8.290 nan 0.000 0.552 23 E N -0.327 119.863 120.200 -0.017 0.000 2.072 23 E HA -0.078 4.270 4.350 -0.005 0.000 0.191 23 E C 2.356 178.921 176.600 -0.058 0.000 0.985 23 E CA 0.673 57.051 56.400 -0.037 0.000 0.801 23 E CB -0.188 29.483 29.700 -0.048 0.000 0.750 23 E HN 0.329 nan 8.360 nan 0.000 0.452 24 L N 1.183 122.338 121.223 -0.112 0.000 2.012 24 L HA -0.177 4.160 4.340 -0.005 0.000 0.210 24 L C 2.025 178.856 176.870 -0.065 0.000 1.073 24 L CA 1.623 56.373 54.840 -0.150 0.000 0.748 24 L CB -0.301 41.548 42.059 -0.351 0.000 0.891 24 L HN 0.130 nan 8.230 nan 0.000 0.431 25 I N -1.106 119.446 120.570 -0.030 0.000 2.226 25 I HA -0.310 3.858 4.170 -0.005 0.000 0.245 25 I C 2.212 178.342 176.117 0.022 0.000 1.100 25 I CA 1.645 62.968 61.300 0.040 0.000 1.374 25 I CB -0.590 37.435 38.000 0.041 0.000 1.057 25 I HN 0.292 nan 8.210 nan 0.000 0.413 26 T N -0.093 114.462 114.554 0.001 0.000 2.720 26 T HA -0.187 4.160 4.350 -0.005 0.000 0.268 26 T C 1.892 176.599 174.700 0.012 0.000 1.037 26 T CA 2.084 64.185 62.100 0.002 0.000 1.144 26 T CB -0.340 68.525 68.868 -0.004 0.000 0.864 26 T HN 0.366 nan 8.240 nan 0.000 0.444 27 T N 2.254 116.815 114.554 0.011 0.000 2.821 27 T HA 0.073 4.420 4.350 -0.005 0.000 0.267 27 T C 1.946 176.675 174.700 0.048 0.000 1.046 27 T CA 0.797 62.910 62.100 0.022 0.000 1.139 27 T CB -0.347 68.528 68.868 0.012 0.000 0.871 27 T HN 0.277 nan 8.240 nan 0.000 0.454 28 L N 0.999 122.264 121.223 0.071 0.000 2.109 28 L HA -0.050 4.287 4.340 -0.005 0.000 0.207 28 L C 2.452 179.371 176.870 0.081 0.000 1.086 28 L CA 0.817 55.724 54.840 0.112 0.000 0.760 28 L CB -0.621 41.541 42.059 0.171 0.000 0.910 28 L HN 0.176 nan 8.230 nan 0.000 0.437 29 N N 0.654 119.388 118.700 0.057 0.000 2.223 29 N HA -0.136 4.602 4.740 -0.005 0.000 0.185 29 N C 1.796 177.324 175.510 0.031 0.000 1.016 29 N CA 1.472 54.545 53.050 0.039 0.000 0.863 29 N CB -0.188 38.312 38.487 0.022 0.000 0.983 29 N HN 0.304 nan 8.380 nan 0.000 0.429 30 A N 0.207 123.045 122.820 0.030 0.000 2.067 30 A HA 0.369 4.686 4.320 -0.005 0.000 0.217 30 A C 1.124 178.723 177.584 0.026 0.000 1.156 30 A CA 0.435 52.486 52.037 0.023 0.000 0.683 30 A CB -0.342 18.669 19.000 0.018 0.000 0.808 30 A HN 0.270 nan 8.150 nan 0.000 0.455 31 A N 0.746 123.587 122.820 0.035 0.000 2.425 31 A HA 0.436 4.753 4.320 -0.005 0.000 0.249 31 A C 0.035 177.636 177.584 0.028 0.000 1.084 31 A CA -0.356 51.701 52.037 0.033 0.000 0.781 31 A CB 0.003 19.030 19.000 0.046 0.000 1.019 31 A HN 0.459 nan 8.150 nan 0.000 0.490 32 K N 1.958 122.371 120.400 0.021 0.000 2.285 32 K HA 0.376 4.693 4.320 -0.005 0.000 0.286 32 K C -0.263 176.348 176.600 0.019 0.000 1.072 32 K CA -0.474 55.824 56.287 0.019 0.000 0.913 32 K CB 1.106 33.614 32.500 0.014 0.000 1.067 32 K HN 0.523 nan 8.250 nan 0.000 0.479 33 V N 2.138 122.066 119.914 0.023 0.000 2.461 33 V HA 0.302 4.419 4.120 -0.005 0.000 0.275 33 V C -2.321 173.789 176.094 0.026 0.000 1.047 33 V CA -1.963 60.351 62.300 0.024 0.000 0.955 33 V CB 0.327 32.167 31.823 0.027 0.000 0.988 33 V HN 0.569 nan 8.190 nan 0.000 0.471 34 P HA 0.260 nan 4.420 nan 0.000 0.267 34 P C 0.801 178.123 177.300 0.038 0.000 1.200 34 P CA 0.430 63.546 63.100 0.027 0.000 0.772 34 P CB 0.926 32.639 31.700 0.022 0.000 0.855 35 A N 3.182 126.021 122.820 0.033 0.000 1.865 35 A HA -0.227 4.090 4.320 -0.005 0.000 0.217 35 A C 1.409 179.026 177.584 0.055 0.000 1.191 35 A CA 2.152 54.212 52.037 0.039 0.000 0.623 35 A CB -1.663 17.357 19.000 0.032 0.000 0.826 35 A HN 0.712 nan 8.150 nan 0.000 0.444 36 D N -0.934 119.500 120.400 0.057 0.000 2.389 36 D HA 0.039 4.677 4.640 -0.005 0.000 0.250 36 D C -0.070 176.307 176.300 0.128 0.000 1.136 36 D CA 0.951 54.999 54.000 0.079 0.000 0.945 36 D CB -0.613 40.221 40.800 0.056 0.000 0.890 36 D HN 0.199 nan 8.370 nan 0.000 0.525 37 T N -0.206 114.420 114.554 0.120 0.000 2.928 37 T HA 0.260 4.608 4.350 -0.005 0.000 0.296 37 T C -1.105 173.636 174.700 0.067 0.000 1.000 37 T CA -0.882 61.308 62.100 0.151 0.000 0.989 37 T CB 2.047 71.013 68.868 0.164 0.000 1.005 37 T HN 0.152 nan 8.240 nan 0.000 0.442 38 E N 2.935 123.142 120.200 0.011 0.000 2.113 38 E HA 0.535 4.882 4.350 -0.005 0.000 0.273 38 E C -1.084 175.316 176.600 -0.334 0.000 0.924 38 E CA -0.610 55.740 56.400 -0.084 0.000 0.764 38 E CB 0.696 30.409 29.700 0.022 0.000 1.104 38 E HN 0.331 nan 8.360 nan 0.000 0.406 39 V N 4.822 124.603 119.914 -0.221 0.000 2.483 39 V HA 0.469 4.586 4.120 -0.005 0.000 0.295 39 V C -0.409 175.557 176.094 -0.215 0.000 1.035 39 V CA -0.753 61.414 62.300 -0.221 0.000 0.896 39 V CB 1.675 33.475 31.823 -0.038 0.000 0.986 39 V HN 0.503 nan 8.190 nan 0.000 0.447 40 V N 3.016 122.768 119.914 -0.270 0.000 2.686 40 V HA 0.463 4.580 4.120 -0.005 0.000 0.306 40 V C -0.543 175.470 176.094 -0.134 0.000 1.065 40 V CA -0.474 61.690 62.300 -0.226 0.000 0.894 40 V CB 2.060 33.604 31.823 -0.466 0.000 1.004 40 V HN 0.978 nan 8.190 nan 0.000 0.424 41 C N 3.424 122.620 119.300 -0.175 0.000 2.417 41 C HA 0.861 5.318 4.460 -0.005 0.000 0.324 41 C C 0.594 175.244 174.990 -0.567 0.000 1.240 41 C CA -0.617 58.162 59.018 -0.399 0.000 1.632 41 C CB 1.045 28.548 27.740 -0.394 0.000 2.241 41 C HN 1.009 nan 8.230 nan 0.000 0.499 42 A N 5.488 127.863 122.820 -0.743 0.000 2.508 42 A HA 0.696 5.013 4.320 -0.005 0.000 0.336 42 A C -2.577 174.580 177.584 -0.712 0.000 1.360 42 A CA -1.057 50.657 52.037 -0.537 0.000 0.841 42 A CB 0.111 18.944 19.000 -0.278 0.000 1.136 42 A HN 0.678 nan 8.150 nan 0.000 0.489 43 P HA 0.399 nan 4.420 nan 0.000 0.276 43 P C -2.854 174.452 177.300 0.009 0.000 1.261 43 P CA -1.797 61.125 63.100 -0.296 0.000 0.800 43 P CB -0.140 31.480 31.700 -0.132 0.000 1.066 44 P HA 0.010 nan 4.420 nan 0.000 0.267 44 P C 1.030 178.342 177.300 0.020 0.000 1.201 44 P CA 0.551 63.713 63.100 0.104 0.000 0.775 44 P CB -0.286 31.515 31.700 0.168 0.000 0.854 45 T N 1.306 115.827 114.554 -0.055 0.000 2.833 45 T HA -0.160 4.187 4.350 -0.005 0.000 0.269 45 T C 1.716 176.358 174.700 -0.097 0.000 1.054 45 T CA 1.819 63.880 62.100 -0.064 0.000 1.135 45 T CB -0.575 68.247 68.868 -0.076 0.000 0.869 45 T HN 0.480 nan 8.240 nan 0.000 0.466 46 A N 0.138 122.819 122.820 -0.232 0.000 2.172 46 A HA -0.001 4.316 4.320 -0.005 0.000 0.216 46 A C 1.102 178.515 177.584 -0.285 0.000 1.154 46 A CA 0.929 52.759 52.037 -0.345 0.000 0.701 46 A CB -0.512 18.131 19.000 -0.595 0.000 0.789 46 A HN 0.605 nan 8.150 nan 0.000 0.465 47 Y N -1.427 118.906 120.300 0.055 0.000 2.660 47 Y HA 0.364 4.910 4.550 -0.005 0.000 0.254 47 Y C 1.422 177.426 175.900 0.173 0.000 1.176 47 Y CA -1.351 56.832 58.100 0.138 0.000 1.195 47 Y CB -0.463 38.096 38.460 0.165 0.000 1.190 47 Y HN 0.192 nan 8.280 nan 0.000 0.535 48 I N -0.027 120.655 120.570 0.186 0.000 2.179 48 I HA -0.292 3.875 4.170 -0.005 0.000 0.242 48 I C 2.323 178.513 176.117 0.122 0.000 1.088 48 I CA 1.908 63.270 61.300 0.103 0.000 1.357 48 I CB 0.003 38.028 38.000 0.041 0.000 1.051 48 I HN 0.156 nan 8.210 nan 0.000 0.409 49 D N 0.780 121.265 120.400 0.142 0.000 2.084 49 D HA -0.257 4.380 4.640 -0.005 0.000 0.196 49 D C 2.095 178.497 176.300 0.170 0.000 0.985 49 D CA 1.354 55.429 54.000 0.126 0.000 0.826 49 D CB -0.247 40.622 40.800 0.115 0.000 0.978 49 D HN 0.268 nan 8.370 nan 0.000 0.456 50 F N 1.203 121.219 119.950 0.110 0.000 2.091 50 F HA -0.216 4.308 4.527 -0.005 0.000 0.299 50 F C 2.119 177.974 175.800 0.091 0.000 1.103 50 F CA 2.411 60.478 58.000 0.112 0.000 1.228 50 F CB -0.587 38.517 39.000 0.174 0.000 0.984 50 F HN 0.024 nan 8.300 nan 0.000 0.477 51 A N 0.256 123.168 122.820 0.153 0.000 1.898 51 A HA -0.179 4.138 4.320 -0.005 0.000 0.216 51 A C 2.175 179.720 177.584 -0.065 0.000 1.181 51 A CA 1.713 53.760 52.037 0.016 0.000 0.620 51 A CB -0.785 18.295 19.000 0.134 0.000 0.819 51 A HN 0.443 nan 8.150 nan 0.000 0.442 52 R N 0.180 120.668 120.500 -0.020 0.000 2.081 52 R HA -0.112 4.226 4.340 -0.005 0.000 0.235 52 R C 2.161 178.430 176.300 -0.052 0.000 1.131 52 R CA 2.104 58.190 56.100 -0.024 0.000 0.960 52 R CB -0.640 29.660 30.300 0.002 0.000 0.856 52 R HN 0.681 nan 8.270 nan 0.000 0.436 53 Q N -0.393 119.362 119.800 -0.075 0.000 2.167 53 Q HA -0.100 4.237 4.340 -0.005 0.000 0.202 53 Q C 1.362 177.280 176.000 -0.137 0.000 0.970 53 Q CA 1.252 57.002 55.803 -0.087 0.000 0.855 53 Q CB 0.108 28.804 28.738 -0.071 0.000 0.911 53 Q HN 0.140 nan 8.270 nan 0.000 0.438 54 K N 0.015 120.273 120.400 -0.236 0.000 2.284 54 K HA 0.159 4.476 4.320 -0.005 0.000 0.198 54 K C 0.704 177.230 176.600 -0.123 0.000 1.048 54 K CA 0.201 56.344 56.287 -0.239 0.000 0.987 54 K CB 0.223 32.448 32.500 -0.459 0.000 0.800 54 K HN 0.149 nan 8.250 nan 0.000 0.486 55 L N 2.480 123.653 121.223 -0.082 0.000 2.397 55 L HA 0.071 4.409 4.340 -0.005 0.000 0.271 55 L C 0.796 177.660 176.870 -0.009 0.000 1.148 55 L CA -0.301 54.528 54.840 -0.017 0.000 0.825 55 L CB 0.484 42.551 42.059 0.014 0.000 1.117 55 L HN 0.135 nan 8.230 nan 0.000 0.456 56 D N 4.138 124.543 120.400 0.008 0.000 2.472 56 D HA -0.022 4.615 4.640 -0.005 0.000 0.237 56 D C -1.697 174.613 176.300 0.018 0.000 1.141 56 D CA -1.031 52.976 54.000 0.012 0.000 0.875 56 D CB 1.631 42.444 40.800 0.021 0.000 1.192 56 D HN 0.282 nan 8.370 nan 0.000 0.450 57 P HA -0.166 nan 4.420 nan 0.000 0.221 57 P C 1.135 178.454 177.300 0.032 0.000 1.145 57 P CA 1.366 64.479 63.100 0.021 0.000 0.795 57 P CB 0.006 31.716 31.700 0.017 0.000 0.775 58 K N -0.510 119.910 120.400 0.033 0.000 2.283 58 K HA -0.047 4.270 4.320 -0.005 0.000 0.202 58 K C 0.543 177.170 176.600 0.045 0.000 1.048 58 K CA 0.872 57.183 56.287 0.039 0.000 0.948 58 K CB -0.381 32.140 32.500 0.036 0.000 0.742 58 K HN 0.166 nan 8.250 nan 0.000 0.458 59 I N 1.813 122.410 120.570 0.047 0.000 2.377 59 I HA 0.259 4.426 4.170 -0.005 0.000 0.293 59 I C -0.052 176.096 176.117 0.052 0.000 0.987 59 I CA -1.028 60.302 61.300 0.050 0.000 1.185 59 I CB 1.812 39.853 38.000 0.068 0.000 1.341 59 I HN 0.112 nan 8.210 nan 0.000 0.455 60 A N 6.124 128.983 122.820 0.064 0.000 2.279 60 A HA 0.754 5.071 4.320 -0.005 0.000 0.303 60 A C -0.451 177.176 177.584 0.071 0.000 1.108 60 A CA -0.442 51.665 52.037 0.117 0.000 0.830 60 A CB 0.994 20.161 19.000 0.277 0.000 1.106 60 A HN 0.460 nan 8.150 nan 0.000 0.493 61 V N 0.507 120.472 119.914 0.086 0.000 2.581 61 V HA 0.683 4.801 4.120 -0.005 0.000 0.303 61 V C 0.456 176.605 176.094 0.092 0.000 1.041 61 V CA -0.125 62.182 62.300 0.011 0.000 0.907 61 V CB 1.413 33.224 31.823 -0.021 0.000 0.994 61 V HN 1.214 nan 8.190 nan 0.000 0.442 62 A N 3.162 125.989 122.820 0.011 0.000 2.355 62 A HA 0.935 5.252 4.320 -0.005 0.000 0.324 62 A C 0.020 177.594 177.584 -0.016 0.000 1.117 62 A CA -0.335 51.746 52.037 0.072 0.000 0.785 62 A CB 1.459 20.491 19.000 0.054 0.000 1.254 62 A HN 1.276 nan 8.150 nan 0.000 0.453 63 A N 0.592 123.424 122.820 0.021 0.000 2.322 63 A HA 0.471 4.788 4.320 -0.005 0.000 0.269 63 A C 0.616 178.187 177.584 -0.023 0.000 1.094 63 A CA -0.253 51.776 52.037 -0.012 0.000 0.807 63 A CB 0.200 19.202 19.000 0.004 0.000 1.047 63 A HN 0.892 nan 8.150 nan 0.000 0.487 64 Q N -0.270 119.499 119.800 -0.051 0.000 2.451 64 Q HA 0.055 4.392 4.340 -0.005 0.000 0.206 64 Q C -0.239 175.732 176.000 -0.049 0.000 0.947 64 Q CA 0.494 56.256 55.803 -0.067 0.000 0.937 64 Q CB 0.154 28.834 28.738 -0.098 0.000 1.025 64 Q HN 0.708 nan 8.270 nan 0.000 0.511 65 N N -1.136 117.546 118.700 -0.030 0.000 3.545 65 N HA 0.202 4.939 4.740 -0.005 0.000 0.227 65 N C -1.916 173.593 175.510 -0.002 0.000 1.380 65 N CA -0.520 52.519 53.050 -0.020 0.000 0.892 65 N CB 1.056 39.511 38.487 -0.053 0.000 1.441 65 N HN 0.130 nan 8.380 nan 0.000 0.497 66 C N -0.918 118.394 119.300 0.019 0.000 3.314 66 C HA 0.765 5.222 4.460 -0.005 0.000 0.344 66 C C -0.975 174.072 174.990 0.096 0.000 1.461 66 C CA -0.891 58.157 59.018 0.049 0.000 1.249 66 C CB 0.458 28.227 27.740 0.050 0.000 1.632 66 C HN 0.693 nan 8.230 nan 0.000 0.452 67 Y N 1.362 121.625 120.300 -0.063 0.000 2.612 67 Y HA 0.621 5.169 4.550 -0.004 0.000 0.334 67 Y C 1.453 177.280 175.900 -0.121 0.000 1.227 67 Y CA -0.480 57.536 58.100 -0.140 0.000 1.356 67 Y CB 1.221 39.540 38.460 -0.234 0.000 1.534 67 Y HN 0.853 nan 8.280 nan 0.000 0.576 68 K N 0.370 120.242 120.400 -0.881 0.000 2.373 68 K HA 0.421 4.738 4.320 -0.005 0.000 0.202 68 K C -1.034 174.951 176.600 -1.025 0.000 1.025 68 K CA 0.215 56.055 56.287 -0.746 0.000 1.115 68 K CB -0.001 32.035 32.500 -0.773 0.000 0.858 68 K HN 0.255 nan 8.250 nan 0.000 0.525 69 V N -3.648 115.769 119.914 -0.827 0.000 3.141 69 V HA 0.353 4.471 4.120 -0.005 0.000 0.312 69 V C 0.828 176.771 176.094 -0.251 0.000 1.157 69 V CA -0.890 60.976 62.300 -0.723 0.000 1.041 69 V CB 1.489 33.158 31.823 -0.257 0.000 1.071 69 V HN 0.016 nan 8.190 nan 0.000 0.441 70 T N 0.653 115.205 114.554 -0.002 0.000 3.014 70 T HA 0.226 4.573 4.350 -0.005 0.000 0.263 70 T C 0.536 175.312 174.700 0.126 0.000 1.078 70 T CA 0.919 63.132 62.100 0.188 0.000 1.135 70 T CB -0.584 68.403 68.868 0.198 0.000 0.895 70 T HN 0.772 nan 8.240 nan 0.000 0.480 71 N N -0.716 118.053 118.700 0.114 0.000 2.598 71 N HA 0.583 5.320 4.740 -0.005 0.000 0.263 71 N C -0.616 175.001 175.510 0.177 0.000 1.254 71 N CA -0.106 53.018 53.050 0.123 0.000 0.863 71 N CB 1.962 40.497 38.487 0.080 0.000 1.586 71 N HN 0.389 nan 8.380 nan 0.000 0.491 72 G N -0.802 108.113 108.800 0.192 0.000 2.324 72 G HA2 0.462 4.419 3.960 -0.005 0.000 0.293 72 G HA3 0.462 4.419 3.960 -0.005 0.000 0.293 72 G C -1.653 173.236 174.900 -0.018 0.000 1.297 72 G CA -0.172 45.035 45.100 0.179 0.000 0.853 72 G HN 0.548 nan 8.290 nan 0.000 0.535 73 A N -0.022 122.537 122.820 -0.436 0.000 3.091 73 A HA 0.663 4.980 4.320 -0.005 0.000 0.264 73 A C -0.737 176.244 177.584 -1.004 0.000 1.673 73 A CA -0.098 51.593 52.037 -0.577 0.000 1.362 73 A CB -1.155 17.554 19.000 -0.485 0.000 1.137 73 A HN 0.792 nan 8.150 nan 0.000 0.617 74 F N 0.284 120.174 119.950 -0.101 0.000 2.622 74 F HA 0.202 4.726 4.527 -0.004 0.000 0.338 74 F C 0.655 176.358 175.800 -0.161 0.000 1.334 74 F CA -0.628 57.255 58.000 -0.194 0.000 1.179 74 F CB 0.613 39.408 39.000 -0.341 0.000 1.471 74 F HN 0.127 nan 8.300 nan 0.000 0.576 75 T N 1.189 115.711 114.554 -0.054 0.000 2.849 75 T HA 0.317 4.664 4.350 -0.005 0.000 0.289 75 T C 1.206 175.880 174.700 -0.045 0.000 1.010 75 T CA 1.726 63.797 62.100 -0.048 0.000 1.161 75 T CB 0.374 69.206 68.868 -0.060 0.000 0.989 75 T HN 1.009 nan 8.240 nan 0.000 0.523 76 G N 2.806 111.580 108.800 -0.044 0.000 2.195 76 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.246 76 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.246 76 G C 0.023 174.881 174.900 -0.070 0.000 0.984 76 G CA -0.239 44.826 45.100 -0.059 0.000 0.633 76 G HN 0.625 nan 8.290 nan 0.000 0.525 77 E N 0.172 120.337 120.200 -0.057 0.000 2.232 77 E HA 0.749 5.097 4.350 -0.005 0.000 0.265 77 E C 0.692 177.290 176.600 -0.003 0.000 1.001 77 E CA -0.283 56.083 56.400 -0.057 0.000 0.870 77 E CB 1.898 31.521 29.700 -0.128 0.000 1.175 77 E HN 0.856 nan 8.360 nan 0.000 0.407 78 I N -2.632 117.949 120.570 0.019 0.000 2.934 78 I HA 0.583 4.750 4.170 -0.005 0.000 0.306 78 I C -0.251 175.913 176.117 0.077 0.000 1.110 78 I CA -0.910 60.414 61.300 0.040 0.000 1.019 78 I CB 2.276 40.286 38.000 0.015 0.000 1.227 78 I HN 0.381 nan 8.210 nan 0.000 0.434 79 S N 1.879 117.629 115.700 0.083 0.000 2.621 79 S HA 0.629 5.096 4.470 -0.005 0.000 0.302 79 S C -2.204 172.442 174.600 0.076 0.000 1.093 79 S CA -1.440 56.829 58.200 0.116 0.000 1.017 79 S CB 1.656 64.944 63.200 0.147 0.000 1.077 79 S HN 0.567 nan 8.310 nan 0.000 0.517 80 P HA -0.064 nan 4.420 nan 0.000 0.217 80 P C 1.674 178.960 177.300 -0.024 0.000 1.151 80 P CA 1.922 65.011 63.100 -0.018 0.000 0.849 80 P CB -0.416 31.204 31.700 -0.132 0.000 0.787 81 G N -1.015 107.786 108.800 0.003 0.000 2.418 81 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.217 81 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.217 81 G C 1.445 176.349 174.900 0.006 0.000 1.158 81 G CA 0.916 46.016 45.100 -0.001 0.000 0.771 81 G HN 0.225 nan 8.290 nan 0.000 0.545 82 M N -0.085 119.528 119.600 0.022 0.000 2.132 82 M HA 0.073 4.550 4.480 -0.005 0.000 0.263 82 M C 2.535 178.841 176.300 0.011 0.000 1.065 82 M CA 1.084 56.396 55.300 0.019 0.000 1.122 82 M CB -0.351 32.265 32.600 0.027 0.000 1.365 82 M HN 0.188 nan 8.290 nan 0.000 0.411 83 I N 0.155 120.730 120.570 0.007 0.000 2.179 83 I HA -0.311 3.857 4.170 -0.005 0.000 0.242 83 I C 2.440 178.553 176.117 -0.007 0.000 1.088 83 I CA 1.409 62.711 61.300 0.002 0.000 1.357 83 I CB -0.492 37.509 38.000 0.002 0.000 1.051 83 I HN 0.254 nan 8.210 nan 0.000 0.409 84 K N 0.294 120.680 120.400 -0.022 0.000 2.097 84 K HA -0.242 4.075 4.320 -0.005 0.000 0.206 84 K C 1.725 178.314 176.600 -0.019 0.000 1.049 84 K CA 1.889 58.156 56.287 -0.033 0.000 0.933 84 K CB -0.362 32.108 32.500 -0.050 0.000 0.717 84 K HN 0.280 nan 8.250 nan 0.000 0.442 85 D N 0.354 120.748 120.400 -0.009 0.000 2.218 85 D HA -0.129 4.508 4.640 -0.005 0.000 0.204 85 D C 1.180 177.483 176.300 0.004 0.000 0.976 85 D CA 0.847 54.846 54.000 -0.002 0.000 0.853 85 D CB 0.065 40.867 40.800 0.003 0.000 0.939 85 D HN 0.124 nan 8.370 nan 0.000 0.481 86 C N -0.598 118.707 119.300 0.008 0.000 2.626 86 C HA 0.499 4.956 4.460 -0.005 0.000 0.266 86 C C 1.874 176.872 174.990 0.012 0.000 1.317 86 C CA 0.434 59.462 59.018 0.017 0.000 1.716 86 C CB -0.938 26.817 27.740 0.025 0.000 1.819 86 C HN 0.637 nan 8.230 nan 0.000 0.578 87 G N 0.378 109.180 108.800 0.003 0.000 2.176 87 G HA2 -0.073 3.885 3.960 -0.005 0.000 0.253 87 G HA3 -0.073 3.885 3.960 -0.005 0.000 0.253 87 G C 0.129 175.031 174.900 0.002 0.000 0.979 87 G CA 0.200 45.300 45.100 -0.000 0.000 0.641 87 G HN 0.885 nan 8.290 nan 0.000 0.530 88 A N 0.037 122.861 122.820 0.006 0.000 2.340 88 A HA 0.772 5.090 4.320 -0.005 0.000 0.268 88 A C 1.324 178.907 177.584 -0.003 0.000 1.100 88 A CA 1.156 53.206 52.037 0.021 0.000 0.803 88 A CB 0.613 19.629 19.000 0.026 0.000 1.043 88 A HN 1.391 nan 8.150 nan 0.000 0.488 89 T N -2.647 111.913 114.554 0.010 0.000 3.040 89 T HA 0.310 4.657 4.350 -0.005 0.000 0.266 89 T C -0.281 174.229 174.700 -0.316 0.000 1.005 89 T CA -0.113 61.892 62.100 -0.159 0.000 0.906 89 T CB -0.250 68.490 68.868 -0.214 0.000 1.082 89 T HN 0.569 nan 8.240 nan 0.000 0.531 90 W N 0.071 121.371 121.300 0.000 0.000 3.031 90 W HA 0.747 5.403 4.660 -0.007 0.000 0.337 90 W C -1.306 175.206 176.519 -0.011 0.000 1.187 90 W CA -1.105 56.247 57.345 0.011 0.000 1.166 90 W CB 1.973 31.468 29.460 0.059 0.000 1.437 90 W HN -0.056 nan 8.180 nan 0.000 0.551 91 V N 2.404 122.481 119.914 0.271 0.000 2.760 91 V HA 0.640 4.757 4.120 -0.005 0.000 0.309 91 V C -1.358 174.820 176.094 0.140 0.000 1.077 91 V CA -0.996 61.392 62.300 0.147 0.000 0.910 91 V CB 1.998 33.861 31.823 0.068 0.000 1.008 91 V HN 0.323 nan 8.190 nan 0.000 0.424 92 V N 7.726 127.691 119.914 0.084 0.000 2.461 92 V HA 0.473 4.590 4.120 -0.005 0.000 0.275 92 V C -0.030 176.097 176.094 0.054 0.000 1.047 92 V CA -0.138 62.203 62.300 0.068 0.000 0.955 92 V CB 1.047 32.898 31.823 0.046 0.000 0.988 92 V HN 0.676 nan 8.190 nan 0.000 0.471 93 L N 3.661 124.915 121.223 0.052 0.000 2.408 93 L HA 0.721 5.058 4.340 -0.005 0.000 0.268 93 L C 0.936 177.824 176.870 0.029 0.000 0.986 93 L CA -0.305 54.554 54.840 0.032 0.000 0.820 93 L CB 1.989 44.054 42.059 0.010 0.000 1.303 93 L HN 0.823 nan 8.230 nan 0.000 0.411 94 G N 0.372 109.186 108.800 0.023 0.000 2.143 94 G HA2 -0.266 3.692 3.960 -0.005 0.000 0.248 94 G HA3 -0.266 3.692 3.960 -0.005 0.000 0.248 94 G C 0.371 175.271 174.900 -0.001 0.000 0.991 94 G CA 0.090 45.189 45.100 -0.002 0.000 0.689 94 G HN 0.791 nan 8.290 nan 0.000 0.522 95 H N 0.897 119.946 119.070 -0.036 0.000 3.092 95 H HA 0.161 4.714 4.556 -0.005 0.000 0.332 95 H C 1.855 177.151 175.328 -0.053 0.000 1.029 95 H CA 1.219 57.248 56.048 -0.032 0.000 1.376 95 H CB 0.934 30.689 29.762 -0.011 0.000 1.329 95 H HN 0.245 nan 8.280 nan 0.000 0.598 96 S N 3.104 118.553 115.700 -0.418 0.000 2.387 96 S HA -0.196 4.272 4.470 -0.005 0.000 0.230 96 S C 1.660 176.279 174.600 0.032 0.000 1.035 96 S CA 1.933 60.032 58.200 -0.169 0.000 1.014 96 S CB -0.005 63.118 63.200 -0.128 0.000 0.836 96 S HN 0.768 nan 8.310 nan 0.000 0.466 97 E N 0.093 120.478 120.200 0.307 0.000 2.106 97 E HA -0.067 4.280 4.350 -0.005 0.000 0.192 97 E C 2.526 179.303 176.600 0.296 0.000 0.984 97 E CA 0.892 57.472 56.400 0.301 0.000 0.806 97 E CB -0.017 29.890 29.700 0.346 0.000 0.750 97 E HN 0.309 nan 8.360 nan 0.000 0.458 98 R N 0.740 121.394 120.500 0.256 0.000 2.075 98 R HA -0.029 4.309 4.340 -0.005 0.000 0.232 98 R C 2.173 178.530 176.300 0.095 0.000 1.126 98 R CA 1.120 57.351 56.100 0.218 0.000 0.963 98 R CB -0.546 29.814 30.300 0.099 0.000 0.858 98 R HN 0.203 nan 8.270 nan 0.000 0.435 99 R N -0.322 120.109 120.500 -0.114 0.000 2.066 99 R HA -0.057 4.280 4.340 -0.005 0.000 0.232 99 R C 1.933 178.067 176.300 -0.276 0.000 1.131 99 R CA 1.254 57.160 56.100 -0.324 0.000 0.955 99 R CB -0.174 29.681 30.300 -0.742 0.000 0.851 99 R HN 0.409 nan 8.270 nan 0.000 0.432 100 H N -1.211 117.890 119.070 0.051 0.000 2.604 100 H HA 0.150 4.703 4.556 -0.005 0.000 0.273 100 H C 2.068 177.369 175.328 -0.044 0.000 0.971 100 H CA 0.524 56.575 56.048 0.006 0.000 1.249 100 H CB 0.335 30.096 29.762 -0.002 0.000 1.449 100 H HN -0.033 nan 8.280 nan 0.000 0.512 101 V N 0.085 119.996 119.914 -0.005 0.000 2.500 101 V HA -0.074 4.043 4.120 -0.005 0.000 0.243 101 V C 1.449 177.257 176.094 -0.477 0.000 1.039 101 V CA 1.214 63.345 62.300 -0.281 0.000 1.053 101 V CB -0.342 31.227 31.823 -0.424 0.000 0.695 101 V HN 0.127 nan 8.190 nan 0.000 0.463 102 F N 0.531 120.495 119.950 0.023 0.000 2.695 102 F HA 0.491 5.015 4.527 -0.005 0.000 0.303 102 F C 1.832 177.639 175.800 0.011 0.000 1.091 102 F CA 0.564 58.572 58.000 0.014 0.000 1.300 102 F CB -0.088 38.917 39.000 0.008 0.000 1.071 102 F HN 0.243 nan 8.300 nan 0.000 0.578 103 G N 0.980 109.844 108.800 0.107 0.000 2.160 103 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.251 103 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.251 103 G C 0.014 174.956 174.900 0.070 0.000 1.008 103 G CA -0.202 44.943 45.100 0.075 0.000 0.724 103 G HN 0.405 nan 8.290 nan 0.000 0.514 104 E N 1.186 121.427 120.200 0.069 0.000 2.417 104 E HA 0.341 4.688 4.350 -0.005 0.000 0.261 104 E C 1.188 177.799 176.600 0.018 0.000 1.000 104 E CA 0.496 56.925 56.400 0.047 0.000 0.919 104 E CB 0.596 30.321 29.700 0.041 0.000 0.955 104 E HN 0.608 nan 8.360 nan 0.000 0.455 105 S N 2.763 118.477 115.700 0.024 0.000 2.593 105 S HA 0.026 4.493 4.470 -0.005 0.000 0.269 105 S C 0.616 175.218 174.600 0.003 0.000 1.334 105 S CA -0.781 57.429 58.200 0.017 0.000 1.015 105 S CB 1.020 64.233 63.200 0.021 0.000 0.912 105 S HN 0.395 nan 8.310 nan 0.000 0.541 106 D N 0.902 121.306 120.400 0.007 0.000 2.144 106 D HA -0.142 4.495 4.640 -0.005 0.000 0.199 106 D C 1.658 177.954 176.300 -0.006 0.000 0.984 106 D CA 1.550 55.550 54.000 0.001 0.000 0.834 106 D CB -0.422 40.385 40.800 0.013 0.000 0.955 106 D HN 0.877 nan 8.370 nan 0.000 0.465 107 E N 0.167 120.365 120.200 -0.003 0.000 2.051 107 E HA -0.178 4.169 4.350 -0.005 0.000 0.192 107 E C 2.123 178.703 176.600 -0.033 0.000 0.991 107 E CA 0.510 56.902 56.400 -0.013 0.000 0.799 107 E CB -0.058 29.638 29.700 -0.007 0.000 0.748 107 E HN 0.080 nan 8.360 nan 0.000 0.449 108 L N 1.006 122.210 121.223 -0.032 0.000 2.046 108 L HA -0.175 4.162 4.340 -0.005 0.000 0.208 108 L C 2.105 178.933 176.870 -0.069 0.000 1.077 108 L CA 1.404 56.208 54.840 -0.060 0.000 0.747 108 L CB -0.437 41.606 42.059 -0.026 0.000 0.896 108 L HN 0.229 nan 8.230 nan 0.000 0.432 109 I N 0.186 120.731 120.570 -0.042 0.000 2.208 109 I HA -0.204 3.963 4.170 -0.005 0.000 0.245 109 I C 2.606 178.692 176.117 -0.051 0.000 1.097 109 I CA 1.458 62.733 61.300 -0.041 0.000 1.363 109 I CB -2.331 35.652 38.000 -0.029 0.000 1.051 109 I HN 0.404 nan 8.210 nan 0.000 0.413 110 G N 0.108 108.880 108.800 -0.046 0.000 2.440 110 G HA2 -0.262 3.696 3.960 -0.005 0.000 0.218 110 G HA3 -0.262 3.696 3.960 -0.005 0.000 0.218 110 G C 1.588 176.450 174.900 -0.064 0.000 1.154 110 G CA 0.436 45.507 45.100 -0.048 0.000 0.767 110 G HN 0.446 nan 8.290 nan 0.000 0.552 111 Q N 0.023 119.775 119.800 -0.080 0.000 2.124 111 Q HA -0.033 4.305 4.340 -0.005 0.000 0.202 111 Q C 2.594 178.528 176.000 -0.110 0.000 0.977 111 Q CA 1.193 56.932 55.803 -0.106 0.000 0.850 111 Q CB -0.098 28.548 28.738 -0.153 0.000 0.901 111 Q HN 0.425 nan 8.270 nan 0.000 0.429 112 K N -0.013 120.315 120.400 -0.120 0.000 2.057 112 K HA -0.106 4.212 4.320 -0.005 0.000 0.206 112 K C 2.109 178.682 176.600 -0.045 0.000 1.050 112 K CA 1.211 57.444 56.287 -0.091 0.000 0.935 112 K CB -0.084 32.364 32.500 -0.086 0.000 0.715 112 K HN 0.012 nan 8.250 nan 0.000 0.439 113 V N 1.603 121.480 119.914 -0.061 0.000 2.255 113 V HA -0.300 3.817 4.120 -0.005 0.000 0.247 113 V C 2.399 178.441 176.094 -0.087 0.000 1.051 113 V CA 2.166 64.420 62.300 -0.077 0.000 1.018 113 V CB -0.763 31.004 31.823 -0.095 0.000 0.641 113 V HN 0.381 nan 8.190 nan 0.000 0.445 114 A N -0.592 122.185 122.820 -0.072 0.000 1.908 114 A HA -0.321 3.996 4.320 -0.005 0.000 0.218 114 A C 2.130 179.690 177.584 -0.041 0.000 1.181 114 A CA 2.493 54.491 52.037 -0.065 0.000 0.627 114 A CB -0.851 18.120 19.000 -0.048 0.000 0.818 114 A HN 0.763 nan 8.150 nan 0.000 0.445 115 H N -0.195 118.806 119.070 -0.115 0.000 2.326 115 H HA 0.128 4.681 4.556 -0.004 0.000 0.301 115 H C 2.174 177.445 175.328 -0.096 0.000 1.081 115 H CA 1.796 57.778 56.048 -0.109 0.000 1.334 115 H CB -0.353 29.327 29.762 -0.137 0.000 1.385 115 H HN 0.366 nan 8.280 nan 0.000 0.504 116 A N 0.686 123.401 122.820 -0.175 0.000 1.902 116 A HA -0.110 4.207 4.320 -0.005 0.000 0.217 116 A C 2.552 180.008 177.584 -0.214 0.000 1.181 116 A CA 1.633 53.544 52.037 -0.210 0.000 0.623 116 A CB -0.926 18.015 19.000 -0.098 0.000 0.818 116 A HN 0.476 nan 8.150 nan 0.000 0.443 117 L N -0.900 120.219 121.223 -0.174 0.000 2.056 117 L HA -0.135 4.202 4.340 -0.005 0.000 0.207 117 L C 2.886 179.656 176.870 -0.168 0.000 1.078 117 L CA 1.434 56.172 54.840 -0.169 0.000 0.749 117 L CB -0.467 41.493 42.059 -0.165 0.000 0.901 117 L HN 0.485 nan 8.230 nan 0.000 0.433 118 S N -0.431 115.167 115.700 -0.169 0.000 2.399 118 S HA -0.157 4.310 4.470 -0.005 0.000 0.231 118 S C 1.737 176.234 174.600 -0.173 0.000 1.022 118 S CA 1.182 59.295 58.200 -0.144 0.000 0.983 118 S CB -0.092 63.046 63.200 -0.103 0.000 0.803 118 S HN 0.372 nan 8.310 nan 0.000 0.480 119 E N -0.143 119.899 120.200 -0.264 0.000 2.489 119 E HA 0.191 4.538 4.350 -0.005 0.000 0.193 119 E C 1.308 177.799 176.600 -0.181 0.000 1.057 119 E CA 0.629 56.880 56.400 -0.248 0.000 0.866 119 E CB 0.068 29.531 29.700 -0.396 0.000 0.916 119 E HN 0.631 nan 8.360 nan 0.000 0.500 120 G N 1.144 109.839 108.800 -0.174 0.000 2.144 120 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.218 120 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.218 120 G C -0.076 174.713 174.900 -0.184 0.000 0.988 120 G CA -0.018 44.988 45.100 -0.157 0.000 0.659 120 G HN 0.168 nan 8.290 nan 0.000 0.522 121 L N 1.300 122.405 121.223 -0.197 0.000 2.399 121 L HA 0.785 5.123 4.340 -0.005 0.000 0.265 121 L C 1.247 177.948 176.870 -0.281 0.000 1.089 121 L CA 0.156 54.862 54.840 -0.222 0.000 0.802 121 L CB 1.106 43.073 42.059 -0.153 0.000 1.180 121 L HN 0.314 nan 8.230 nan 0.000 0.454 122 G N 1.784 110.310 108.800 -0.456 0.000 2.476 122 G HA2 0.525 4.483 3.960 -0.005 0.000 0.269 122 G HA3 0.525 4.483 3.960 -0.005 0.000 0.269 122 G C -1.308 173.588 174.900 -0.006 0.000 1.195 122 G CA -0.319 44.459 45.100 -0.535 0.000 0.843 122 G HN 0.443 nan 8.290 nan 0.000 0.545 123 V N 1.869 121.898 119.914 0.192 0.000 2.588 123 V HA 0.345 4.462 4.120 -0.005 0.000 0.304 123 V C -0.211 176.055 176.094 0.287 0.000 1.042 123 V CA -0.541 61.892 62.300 0.223 0.000 0.877 123 V CB 1.819 33.663 31.823 0.035 0.000 0.996 123 V HN 0.630 nan 8.190 nan 0.000 0.425 124 I N 4.403 125.091 120.570 0.197 0.000 2.307 124 I HA 0.556 4.723 4.170 -0.005 0.000 0.287 124 I C 0.560 176.693 176.117 0.026 0.000 1.054 124 I CA -0.161 61.153 61.300 0.023 0.000 1.218 124 I CB 1.189 39.166 38.000 -0.037 0.000 1.398 124 I HN 0.678 nan 8.210 nan 0.000 0.475 125 A N 6.243 129.069 122.820 0.010 0.000 2.260 125 A HA 0.553 4.870 4.320 -0.005 0.000 0.308 125 A C -0.368 177.218 177.584 0.004 0.000 1.254 125 A CA -0.349 51.691 52.037 0.006 0.000 0.874 125 A CB 0.306 19.303 19.000 -0.005 0.000 1.153 125 A HN 0.753 nan 8.150 nan 0.000 0.527 126 C N 4.280 123.578 119.300 -0.003 0.000 2.358 126 C HA 0.783 5.241 4.460 -0.005 0.000 0.342 126 C C 0.303 175.277 174.990 -0.027 0.000 1.234 126 C CA -0.572 58.429 59.018 -0.028 0.000 1.969 126 C CB 0.129 27.832 27.740 -0.063 0.000 2.346 126 C HN 0.758 nan 8.230 nan 0.000 0.525 127 I N 0.282 120.847 120.570 -0.010 0.000 3.174 127 I HA 0.995 5.162 4.170 -0.005 0.000 0.313 127 I C -0.310 175.835 176.117 0.047 0.000 1.155 127 I CA -0.487 60.833 61.300 0.033 0.000 0.977 127 I CB 1.629 39.668 38.000 0.064 0.000 1.248 127 I HN 0.888 nan 8.210 nan 0.000 0.453 128 G N 2.807 111.671 108.800 0.106 0.000 2.368 128 G HA2 0.318 4.275 3.960 -0.005 0.000 0.303 128 G HA3 0.318 4.275 3.960 -0.005 0.000 0.303 128 G C -1.753 173.244 174.900 0.162 0.000 1.590 128 G CA -0.609 44.561 45.100 0.117 0.000 0.938 128 G HN 1.106 nan 8.290 nan 0.000 0.675 129 E N 1.379 121.722 120.200 0.238 0.000 2.214 129 E HA 0.547 4.894 4.350 -0.005 0.000 0.274 129 E C -0.411 176.303 176.600 0.189 0.000 0.977 129 E CA -0.545 55.961 56.400 0.176 0.000 0.827 129 E CB 1.978 31.763 29.700 0.142 0.000 1.130 129 E HN 0.487 nan 8.360 nan 0.000 0.394 130 K N 1.217 121.651 120.400 0.057 0.000 2.102 130 K HA 0.126 4.443 4.320 -0.005 0.000 0.244 130 K C 1.070 177.735 176.600 0.108 0.000 1.021 130 K CA -0.652 55.653 56.287 0.030 0.000 0.913 130 K CB 0.689 33.113 32.500 -0.127 0.000 1.062 130 K HN 0.315 nan 8.250 nan 0.000 0.485 131 L N 2.082 123.382 121.223 0.127 0.000 2.046 131 L HA -0.216 4.122 4.340 -0.005 0.000 0.208 131 L C 1.799 178.686 176.870 0.028 0.000 1.077 131 L CA 2.046 56.966 54.840 0.133 0.000 0.747 131 L CB -0.649 41.492 42.059 0.137 0.000 0.896 131 L HN 0.824 nan 8.230 nan 0.000 0.432 132 D N -1.106 119.297 120.400 0.005 0.000 2.144 132 D HA -0.248 4.389 4.640 -0.005 0.000 0.199 132 D C 1.743 178.025 176.300 -0.030 0.000 0.984 132 D CA 1.644 55.635 54.000 -0.015 0.000 0.834 132 D CB -0.493 40.297 40.800 -0.017 0.000 0.955 132 D HN 0.570 nan 8.370 nan 0.000 0.465 133 E N 0.147 120.329 120.200 -0.029 0.000 2.072 133 E HA -0.123 4.224 4.350 -0.005 0.000 0.191 133 E C 2.330 178.885 176.600 -0.075 0.000 0.985 133 E CA 0.686 57.062 56.400 -0.039 0.000 0.801 133 E CB -0.033 29.653 29.700 -0.022 0.000 0.750 133 E HN 0.215 nan 8.360 nan 0.000 0.452 134 R N 1.216 121.653 120.500 -0.105 0.000 2.075 134 R HA -0.146 4.191 4.340 -0.005 0.000 0.232 134 R C 1.900 178.089 176.300 -0.185 0.000 1.126 134 R CA 1.453 57.422 56.100 -0.218 0.000 0.963 134 R CB 0.074 30.113 30.300 -0.436 0.000 0.858 134 R HN 0.136 nan 8.270 nan 0.000 0.435 135 E N -0.387 119.737 120.200 -0.128 0.000 2.204 135 E HA -0.127 4.220 4.350 -0.005 0.000 0.194 135 E C 1.620 178.176 176.600 -0.074 0.000 0.989 135 E CA 0.877 57.219 56.400 -0.096 0.000 0.824 135 E CB 0.049 29.715 29.700 -0.058 0.000 0.756 135 E HN 0.449 nan 8.360 nan 0.000 0.477 136 A N 0.340 123.120 122.820 -0.066 0.000 2.167 136 A HA 0.153 4.470 4.320 -0.005 0.000 0.214 136 A C 1.774 179.321 177.584 -0.061 0.000 1.151 136 A CA 0.931 52.936 52.037 -0.052 0.000 0.735 136 A CB -0.301 18.674 19.000 -0.040 0.000 0.802 136 A HN 0.333 nan 8.150 nan 0.000 0.467 137 G N -0.294 108.455 108.800 -0.085 0.000 2.136 137 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.242 137 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.242 137 G C 0.528 175.375 174.900 -0.089 0.000 0.989 137 G CA 0.382 45.428 45.100 -0.090 0.000 0.682 137 G HN 1.345 nan 8.290 nan 0.000 0.522 138 I N -2.796 117.722 120.570 -0.087 0.000 3.889 138 I HA 0.370 4.537 4.170 -0.005 0.000 0.332 138 I C 1.639 177.689 176.117 -0.111 0.000 1.493 138 I CA 0.387 61.637 61.300 -0.084 0.000 1.158 138 I CB -0.131 37.838 38.000 -0.052 0.000 1.117 138 I HN -0.092 nan 8.210 nan 0.000 0.411 139 T N 1.406 115.878 114.554 -0.136 0.000 2.624 139 T HA -0.219 4.128 4.350 -0.005 0.000 0.268 139 T C 1.636 176.190 174.700 -0.243 0.000 1.041 139 T CA 2.490 64.502 62.100 -0.146 0.000 1.159 139 T CB -0.195 68.575 68.868 -0.162 0.000 0.863 139 T HN 0.568 nan 8.240 nan 0.000 0.434 140 E N 0.587 120.571 120.200 -0.360 0.000 2.051 140 E HA -0.136 4.211 4.350 -0.005 0.000 0.192 140 E C 2.442 178.666 176.600 -0.627 0.000 0.991 140 E CA 1.058 57.005 56.400 -0.754 0.000 0.799 140 E CB -0.099 29.188 29.700 -0.688 0.000 0.748 140 E HN 0.438 nan 8.360 nan 0.000 0.449 141 K N 0.342 120.586 120.400 -0.260 0.000 2.063 141 K HA -0.160 4.157 4.320 -0.005 0.000 0.208 141 K C 2.168 178.738 176.600 -0.050 0.000 1.048 141 K CA 1.255 57.494 56.287 -0.079 0.000 0.928 141 K CB -0.110 32.375 32.500 -0.025 0.000 0.713 141 K HN -0.007 nan 8.250 nan 0.000 0.442 142 V N 1.013 120.881 119.914 -0.077 0.000 2.270 142 V HA -0.212 3.905 4.120 -0.005 0.000 0.245 142 V C 2.328 178.409 176.094 -0.021 0.000 1.043 142 V CA 1.915 64.200 62.300 -0.024 0.000 1.014 142 V CB -0.359 31.460 31.823 -0.006 0.000 0.645 142 V HN 0.264 nan 8.190 nan 0.000 0.447 143 V N -2.920 116.954 119.914 -0.066 0.000 2.548 143 V HA -0.132 3.985 4.120 -0.005 0.000 0.249 143 V C 2.323 178.416 176.094 -0.003 0.000 1.055 143 V CA 1.600 63.888 62.300 -0.021 0.000 1.065 143 V CB -1.030 30.794 31.823 0.002 0.000 0.681 143 V HN 0.332 nan 8.190 nan 0.000 0.462 144 F N 1.533 121.366 119.950 -0.196 0.000 2.186 144 F HA 0.082 4.606 4.527 -0.004 0.000 0.299 144 F C 2.493 178.089 175.800 -0.340 0.000 1.090 144 F CA 1.581 59.339 58.000 -0.403 0.000 1.307 144 F CB -0.991 37.918 39.000 -0.152 0.000 1.019 144 F HN 0.358 nan 8.300 nan 0.000 0.489 145 E N 0.506 120.736 120.200 0.051 0.000 2.072 145 E HA -0.188 4.159 4.350 -0.005 0.000 0.191 145 E C 2.059 178.642 176.600 -0.028 0.000 0.985 145 E CA 1.403 57.822 56.400 0.032 0.000 0.801 145 E CB -0.304 29.429 29.700 0.055 0.000 0.750 145 E HN 0.433 nan 8.360 nan 0.000 0.452 146 Q N -0.606 119.173 119.800 -0.035 0.000 2.084 146 Q HA -0.127 4.210 4.340 -0.005 0.000 0.202 146 Q C 2.159 178.100 176.000 -0.098 0.000 0.978 146 Q CA 2.005 57.784 55.803 -0.039 0.000 0.844 146 Q CB -0.166 28.566 28.738 -0.009 0.000 0.898 146 Q HN 0.303 nan 8.270 nan 0.000 0.426 147 T N 1.015 115.438 114.554 -0.219 0.000 2.821 147 T HA -0.147 4.200 4.350 -0.005 0.000 0.267 147 T C 1.662 176.123 174.700 -0.398 0.000 1.046 147 T CA 1.173 63.056 62.100 -0.362 0.000 1.139 147 T CB -0.094 68.379 68.868 -0.657 0.000 0.871 147 T HN 0.246 nan 8.240 nan 0.000 0.454 148 K N 0.954 121.112 120.400 -0.402 0.000 2.032 148 K HA -0.105 4.212 4.320 -0.005 0.000 0.209 148 K C 2.187 178.837 176.600 0.084 0.000 1.048 148 K CA 1.243 57.529 56.287 -0.002 0.000 0.927 148 K CB -0.330 32.274 32.500 0.174 0.000 0.712 148 K HN 0.162 nan 8.250 nan 0.000 0.441 149 V N 1.638 121.566 119.914 0.023 0.000 2.343 149 V HA -0.251 3.867 4.120 -0.005 0.000 0.247 149 V C 2.322 178.426 176.094 0.016 0.000 1.051 149 V CA 1.700 64.017 62.300 0.028 0.000 1.036 149 V CB -0.333 31.495 31.823 0.009 0.000 0.654 149 V HN 0.309 nan 8.190 nan 0.000 0.451 150 I N 0.579 121.148 120.570 -0.002 0.000 2.163 150 I HA -0.265 3.903 4.170 -0.005 0.000 0.243 150 I C 2.668 178.782 176.117 -0.006 0.000 1.085 150 I CA 1.686 62.973 61.300 -0.021 0.000 1.347 150 I CB -0.608 37.382 38.000 -0.017 0.000 1.044 150 I HN 0.278 nan 8.210 nan 0.000 0.408 151 A N 0.178 123.094 122.820 0.160 0.000 1.933 151 A HA -0.241 4.077 4.320 -0.005 0.000 0.218 151 A C 1.891 179.594 177.584 0.199 0.000 1.175 151 A CA 1.999 54.248 52.037 0.353 0.000 0.628 151 A CB -0.601 18.821 19.000 0.705 0.000 0.814 151 A HN 0.365 nan 8.150 nan 0.000 0.444 152 D N 0.105 120.594 120.400 0.149 0.000 2.309 152 D HA -0.073 4.564 4.640 -0.005 0.000 0.212 152 D C 0.733 177.050 176.300 0.029 0.000 0.968 152 D CA 0.780 54.837 54.000 0.096 0.000 0.882 152 D CB -0.178 40.670 40.800 0.081 0.000 0.918 152 D HN 0.446 nan 8.370 nan 0.000 0.503 153 N N -0.066 118.623 118.700 -0.018 0.000 2.234 153 N HA 0.064 4.802 4.740 -0.005 0.000 0.227 153 N C -0.761 174.662 175.510 -0.145 0.000 1.151 153 N CA 0.044 53.053 53.050 -0.068 0.000 0.865 153 N CB 2.212 40.658 38.487 -0.068 0.000 1.066 153 N HN -0.071 nan 8.380 nan 0.000 0.515 154 V N 1.178 120.973 119.914 -0.197 0.000 2.407 154 V HA 0.250 4.367 4.120 -0.005 0.000 0.291 154 V C 0.810 176.766 176.094 -0.230 0.000 1.018 154 V CA -0.511 61.562 62.300 -0.378 0.000 0.842 154 V CB 2.336 33.596 31.823 -0.939 0.000 0.996 154 V HN -0.026 nan 8.190 nan 0.000 0.426 155 K N 1.686 121.986 120.400 -0.166 0.000 2.308 155 K HA 0.159 4.476 4.320 -0.005 0.000 0.197 155 K C 0.025 176.611 176.600 -0.022 0.000 1.049 155 K CA 0.348 56.601 56.287 -0.056 0.000 0.991 155 K CB 0.424 32.898 32.500 -0.043 0.000 0.836 155 K HN 0.657 nan 8.250 nan 0.000 0.500 156 D N -1.302 119.042 120.400 -0.093 0.000 2.788 156 D HA 0.109 4.746 4.640 -0.005 0.000 0.247 156 D C -0.601 175.658 176.300 -0.068 0.000 1.236 156 D CA -0.636 53.358 54.000 -0.009 0.000 0.898 156 D CB 0.648 41.437 40.800 -0.018 0.000 1.401 156 D HN -0.068 nan 8.370 nan 0.000 0.549 157 W N 2.374 123.681 121.300 0.011 0.000 3.047 157 W HA 0.060 4.722 4.660 0.003 0.000 0.250 157 W C 2.147 178.680 176.519 0.024 0.000 1.314 157 W CA -0.039 57.319 57.345 0.021 0.000 1.540 157 W CB 0.042 29.519 29.460 0.029 0.000 1.127 157 W HN 0.364 nan 8.180 nan 0.000 0.679 158 S N 0.666 116.468 115.700 0.171 0.000 2.389 158 S HA -0.246 4.221 4.470 -0.005 0.000 0.231 158 S C 1.256 175.908 174.600 0.087 0.000 1.052 158 S CA 1.593 59.859 58.200 0.110 0.000 1.053 158 S CB -0.320 62.911 63.200 0.051 0.000 0.886 158 S HN 0.352 nan 8.310 nan 0.000 0.456 159 K N 0.762 121.173 120.400 0.018 0.000 2.699 159 K HA 0.335 4.652 4.320 -0.005 0.000 0.210 159 K C -1.117 175.508 176.600 0.041 0.000 1.076 159 K CA -0.104 56.154 56.287 -0.048 0.000 1.109 159 K CB 1.048 33.411 32.500 -0.228 0.000 0.862 159 K HN 0.066 nan 8.250 nan 0.000 0.470 160 V N 1.240 121.225 119.914 0.117 0.000 2.513 160 V HA 0.385 4.503 4.120 -0.005 0.000 0.299 160 V C -0.280 175.925 176.094 0.185 0.000 1.035 160 V CA -0.968 61.408 62.300 0.128 0.000 0.889 160 V CB 2.095 33.877 31.823 -0.068 0.000 0.988 160 V HN -0.133 nan 8.190 nan 0.000 0.440 161 V N 5.415 125.374 119.914 0.075 0.000 2.588 161 V HA 0.474 4.591 4.120 -0.005 0.000 0.304 161 V C -0.303 175.757 176.094 -0.057 0.000 1.042 161 V CA -0.564 61.660 62.300 -0.126 0.000 0.877 161 V CB 1.953 33.391 31.823 -0.642 0.000 0.996 161 V HN 0.620 nan 8.190 nan 0.000 0.425 162 L N 3.954 125.177 121.223 0.000 0.000 2.312 162 L HA 0.777 5.114 4.340 -0.005 0.000 0.281 162 L C 0.310 177.163 176.870 -0.029 0.000 1.070 162 L CA -0.368 54.487 54.840 0.025 0.000 0.805 162 L CB 1.625 43.728 42.059 0.074 0.000 1.174 162 L HN 0.764 nan 8.230 nan 0.000 0.434 163 A N 3.619 126.431 122.820 -0.013 0.000 2.311 163 A HA 0.398 4.715 4.320 -0.005 0.000 0.306 163 A C -1.281 176.318 177.584 0.025 0.000 1.189 163 A CA -0.418 51.619 52.037 -0.000 0.000 0.791 163 A CB 0.658 19.650 19.000 -0.014 0.000 1.172 163 A HN 0.579 nan 8.150 nan 0.000 0.481 164 Y N 2.197 122.452 120.300 -0.074 0.000 2.365 164 Y HA 0.415 4.963 4.550 -0.003 0.000 0.340 164 Y C -0.002 175.868 175.900 -0.050 0.000 1.016 164 Y CA -0.237 57.837 58.100 -0.044 0.000 1.196 164 Y CB 0.728 39.159 38.460 -0.048 0.000 1.167 164 Y HN 0.673 nan 8.280 nan 0.000 0.509 165 E N 8.877 128.645 120.200 -0.720 0.000 2.092 165 E HA 0.225 4.572 4.350 -0.005 0.000 0.271 165 E C -2.557 173.474 176.600 -0.948 0.000 0.919 165 E CA -2.327 53.641 56.400 -0.719 0.000 0.760 165 E CB 1.129 30.563 29.700 -0.442 0.000 1.106 165 E HN 0.457 nan 8.360 nan 0.000 0.408 166 P HA 0.016 nan 4.420 nan 0.000 0.252 166 P C 0.805 177.725 177.300 -0.634 0.000 1.727 166 P CA 0.011 62.688 63.100 -0.705 0.000 1.134 166 P CB 0.402 31.703 31.700 -0.664 0.000 1.876 167 V N 2.753 122.496 119.914 -0.285 0.000 2.594 167 V HA -0.180 3.937 4.120 -0.005 0.000 0.253 167 V C 2.274 178.309 176.094 -0.098 0.000 1.069 167 V CA 1.629 63.830 62.300 -0.165 0.000 1.082 167 V CB -1.355 30.433 31.823 -0.058 0.000 0.680 167 V HN 0.569 nan 8.190 nan 0.000 0.469 168 W N 0.900 122.169 121.300 -0.051 0.000 2.424 168 W HA 0.000 4.657 4.660 -0.006 0.000 0.264 168 W C 1.657 178.173 176.519 -0.006 0.000 1.229 168 W CA 1.039 58.370 57.345 -0.023 0.000 1.208 168 W CB -0.715 28.748 29.460 0.005 0.000 1.127 168 W HN 0.331 nan 8.180 nan 0.000 0.588 169 A N 0.416 122.879 122.820 -0.595 0.000 2.390 169 A HA 0.332 4.649 4.320 -0.005 0.000 0.232 169 A C 0.581 177.988 177.584 -0.295 0.000 1.233 169 A CA -0.278 51.436 52.037 -0.539 0.000 0.907 169 A CB -0.311 18.087 19.000 -1.003 0.000 0.967 169 A HN 0.160 nan 8.150 nan 0.000 0.512 170 I N 0.394 120.817 120.570 -0.245 0.000 2.291 170 I HA 0.456 4.623 4.170 -0.005 0.000 0.290 170 I C 1.297 177.365 176.117 -0.083 0.000 1.050 170 I CA 0.510 61.716 61.300 -0.156 0.000 1.245 170 I CB 0.975 38.877 38.000 -0.164 0.000 1.405 170 I HN 0.357 nan 8.210 nan 0.000 0.478 171 G N 3.936 112.702 108.800 -0.056 0.000 2.176 171 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.253 171 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.253 171 G C 0.766 175.658 174.900 -0.014 0.000 0.979 171 G CA 0.598 45.681 45.100 -0.028 0.000 0.641 171 G HN 0.640 nan 8.290 nan 0.000 0.530 172 T N -2.766 111.782 114.554 -0.011 0.000 3.001 172 T HA 0.474 4.821 4.350 -0.005 0.000 0.251 172 T C 2.326 177.041 174.700 0.025 0.000 1.040 172 T CA 1.623 63.734 62.100 0.017 0.000 0.985 172 T CB 0.669 69.566 68.868 0.049 0.000 1.011 172 T HN 2.137 nan 8.240 nan 0.000 0.509 173 G N 1.563 110.370 108.800 0.011 0.000 2.176 173 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.253 173 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.253 173 G C -0.046 174.873 174.900 0.032 0.000 0.979 173 G CA 0.093 45.204 45.100 0.018 0.000 0.641 173 G HN 0.666 nan 8.290 nan 0.000 0.530 174 K N 0.601 121.028 120.400 0.044 0.000 2.098 174 K HA 0.616 4.933 4.320 -0.005 0.000 0.261 174 K C -0.422 176.181 176.600 0.004 0.000 0.987 174 K CA -0.148 56.191 56.287 0.086 0.000 0.916 174 K CB 1.289 33.924 32.500 0.226 0.000 1.039 174 K HN 0.071 nan 8.250 nan 0.000 0.455 175 T N 1.163 115.743 114.554 0.043 0.000 2.812 175 T HA 0.379 4.726 4.350 -0.005 0.000 0.282 175 T C -0.601 174.132 174.700 0.055 0.000 0.990 175 T CA -0.725 61.373 62.100 -0.003 0.000 0.960 175 T CB 1.531 70.416 68.868 0.029 0.000 0.948 175 T HN 0.656 nan 8.240 nan 0.000 0.438 176 A N 3.175 125.970 122.820 -0.042 0.000 2.440 176 A HA 0.576 4.894 4.320 -0.005 0.000 0.251 176 A C 0.982 178.660 177.584 0.157 0.000 1.089 176 A CA -0.538 51.599 52.037 0.168 0.000 0.779 176 A CB -0.123 18.961 19.000 0.141 0.000 1.022 176 A HN 0.864 nan 8.150 nan 0.000 0.492 177 T N 0.619 115.280 114.554 0.178 0.000 2.882 177 T HA 0.419 4.767 4.350 -0.005 0.000 0.287 177 T C -1.901 172.818 174.700 0.032 0.000 1.014 177 T CA -1.429 60.725 62.100 0.089 0.000 1.049 177 T CB 0.789 69.707 68.868 0.084 0.000 1.001 177 T HN 0.330 nan 8.240 nan 0.000 0.525 178 P HA -0.112 nan 4.420 nan 0.000 0.217 178 P C 1.432 178.702 177.300 -0.051 0.000 1.148 178 P CA 1.072 64.125 63.100 -0.079 0.000 0.828 178 P CB 0.029 31.701 31.700 -0.047 0.000 0.783 179 Q N -0.672 119.127 119.800 -0.002 0.000 2.123 179 Q HA -0.119 4.218 4.340 -0.005 0.000 0.199 179 Q C 2.278 178.301 176.000 0.037 0.000 0.966 179 Q CA 1.413 57.222 55.803 0.011 0.000 0.845 179 Q CB -0.819 27.931 28.738 0.020 0.000 0.907 179 Q HN 0.407 nan 8.270 nan 0.000 0.439 180 Q N -0.304 119.547 119.800 0.085 0.000 2.119 180 Q HA -0.050 4.287 4.340 -0.005 0.000 0.201 180 Q C 2.047 178.156 176.000 0.181 0.000 0.972 180 Q CA 1.194 57.088 55.803 0.153 0.000 0.847 180 Q CB -0.210 28.694 28.738 0.276 0.000 0.903 180 Q HN 0.428 nan 8.270 nan 0.000 0.433 181 A N 0.957 123.853 122.820 0.127 0.000 1.877 181 A HA -0.286 4.031 4.320 -0.005 0.000 0.216 181 A C 2.078 179.677 177.584 0.025 0.000 1.186 181 A CA 1.758 53.854 52.037 0.099 0.000 0.620 181 A CB -0.643 18.148 19.000 -0.348 0.000 0.822 181 A HN 0.289 nan 8.150 nan 0.000 0.443 182 Q N 0.359 120.120 119.800 -0.065 0.000 2.112 182 Q HA -0.238 4.100 4.340 -0.005 0.000 0.206 182 Q C 1.920 177.945 176.000 0.040 0.000 0.987 182 Q CA 2.551 58.328 55.803 -0.045 0.000 0.858 182 Q CB -0.473 28.239 28.738 -0.043 0.000 0.905 182 Q HN 0.776 nan 8.270 nan 0.000 0.420 183 E N -1.113 119.113 120.200 0.043 0.000 2.077 183 E HA -0.150 4.197 4.350 -0.005 0.000 0.193 183 E C 1.788 178.410 176.600 0.036 0.000 0.989 183 E CA 1.559 57.982 56.400 0.039 0.000 0.800 183 E CB 0.015 29.732 29.700 0.029 0.000 0.746 183 E HN 0.310 nan 8.360 nan 0.000 0.452 184 V N 1.066 120.990 119.914 0.017 0.000 2.379 184 V HA -0.214 3.903 4.120 -0.005 0.000 0.245 184 V C 2.245 178.317 176.094 -0.037 0.000 1.044 184 V CA 1.930 64.161 62.300 -0.116 0.000 1.036 184 V CB -0.737 30.802 31.823 -0.473 0.000 0.664 184 V HN 0.418 nan 8.190 nan 0.000 0.453 185 H N -0.227 118.796 119.070 -0.077 0.000 2.353 185 H HA -0.202 4.349 4.556 -0.007 0.000 0.300 185 H C 2.446 177.786 175.328 0.020 0.000 1.090 185 H CA 1.873 57.918 56.048 -0.005 0.000 1.327 185 H CB 0.269 30.053 29.762 0.037 0.000 1.383 185 H HN 0.526 nan 8.280 nan 0.000 0.508 186 E N 1.288 121.575 120.200 0.145 0.000 2.106 186 E HA -0.134 4.213 4.350 -0.005 0.000 0.192 186 E C 1.996 178.656 176.600 0.100 0.000 0.984 186 E CA 0.807 57.264 56.400 0.096 0.000 0.806 186 E CB 0.223 29.965 29.700 0.069 0.000 0.750 186 E HN 0.356 nan 8.360 nan 0.000 0.458 187 K N 0.102 120.574 120.400 0.120 0.000 2.057 187 K HA -0.097 4.220 4.320 -0.005 0.000 0.206 187 K C 2.225 179.003 176.600 0.296 0.000 1.050 187 K CA 1.025 57.441 56.287 0.215 0.000 0.935 187 K CB -0.056 32.571 32.500 0.212 0.000 0.715 187 K HN 0.186 nan 8.250 nan 0.000 0.439 188 L N 0.432 121.784 121.223 0.215 0.000 2.083 188 L HA -0.155 4.182 4.340 -0.005 0.000 0.209 188 L C 2.678 179.619 176.870 0.119 0.000 1.083 188 L CA 1.111 56.061 54.840 0.183 0.000 0.752 188 L CB -0.317 41.764 42.059 0.037 0.000 0.899 188 L HN 0.160 nan 8.230 nan 0.000 0.433 189 R N 0.172 120.716 120.500 0.073 0.000 2.092 189 R HA -0.127 4.210 4.340 -0.005 0.000 0.231 189 R C 2.283 178.588 176.300 0.008 0.000 1.119 189 R CA 1.335 57.451 56.100 0.027 0.000 0.970 189 R CB -0.442 29.874 30.300 0.026 0.000 0.864 189 R HN 0.390 nan 8.270 nan 0.000 0.440 190 G N -0.276 108.543 108.800 0.032 0.000 2.422 190 G HA2 -0.312 3.646 3.960 -0.005 0.000 0.218 190 G HA3 -0.312 3.646 3.960 -0.005 0.000 0.218 190 G C 1.148 176.000 174.900 -0.080 0.000 1.146 190 G CA 0.622 45.715 45.100 -0.012 0.000 0.769 190 G HN 0.567 nan 8.290 nan 0.000 0.547 191 W N 0.995 122.131 121.300 -0.273 0.000 2.358 191 W HA 0.029 4.686 4.660 -0.005 0.000 0.303 191 W C 2.316 178.654 176.519 -0.302 0.000 1.208 191 W CA 1.047 58.123 57.345 -0.448 0.000 1.274 191 W CB -0.144 28.869 29.460 -0.743 0.000 1.138 191 W HN 0.115 nan 8.180 nan 0.000 0.515 192 L N 0.703 121.960 121.223 0.057 0.000 2.046 192 L HA -0.234 4.103 4.340 -0.005 0.000 0.208 192 L C 2.599 179.295 176.870 -0.289 0.000 1.077 192 L CA 1.832 56.595 54.840 -0.127 0.000 0.747 192 L CB -0.978 40.968 42.059 -0.188 0.000 0.896 192 L HN -0.025 nan 8.230 nan 0.000 0.432 193 K N -0.135 120.131 120.400 -0.223 0.000 2.026 193 K HA -0.156 4.161 4.320 -0.005 0.000 0.208 193 K C 2.176 178.623 176.600 -0.255 0.000 1.048 193 K CA 1.792 57.957 56.287 -0.204 0.000 0.929 193 K CB 0.050 32.467 32.500 -0.138 0.000 0.713 193 K HN 0.132 nan 8.250 nan 0.000 0.439 194 S N 0.540 116.041 115.700 -0.331 0.000 2.414 194 S HA -0.017 4.450 4.470 -0.005 0.000 0.227 194 S C 1.131 175.455 174.600 -0.460 0.000 1.022 194 S CA 1.301 59.286 58.200 -0.359 0.000 0.958 194 S CB -0.112 62.861 63.200 -0.377 0.000 0.797 194 S HN 0.442 nan 8.310 nan 0.000 0.493 195 N N -0.461 117.818 118.700 -0.703 0.000 2.250 195 N HA 0.214 4.951 4.740 -0.005 0.000 0.190 195 N C 0.837 176.056 175.510 -0.485 0.000 1.116 195 N CA 0.119 52.704 53.050 -0.776 0.000 0.881 195 N CB 0.793 38.299 38.487 -1.635 0.000 1.006 195 N HN 0.106 nan 8.380 nan 0.000 0.491 196 V N -1.220 118.461 119.914 -0.387 0.000 3.671 196 V HA 0.397 4.515 4.120 -0.005 0.000 0.202 196 V C 0.155 176.143 176.094 -0.177 0.000 1.188 196 V CA 0.415 62.587 62.300 -0.213 0.000 1.325 196 V CB 0.512 32.198 31.823 -0.229 0.000 1.470 196 V HN 0.245 nan 8.190 nan 0.000 0.520 197 S N -1.246 114.331 115.700 -0.206 0.000 2.578 197 S HA 0.270 4.737 4.470 -0.005 0.000 0.272 197 S C -0.101 174.406 174.600 -0.155 0.000 1.145 197 S CA 0.089 58.198 58.200 -0.151 0.000 0.835 197 S CB 1.453 64.591 63.200 -0.102 0.000 1.104 197 S HN 0.268 nan 8.310 nan 0.000 0.458 198 D N 1.509 121.840 120.400 -0.115 0.000 2.133 198 D HA -0.073 4.564 4.640 -0.005 0.000 0.195 198 D C 2.114 178.361 176.300 -0.089 0.000 0.997 198 D CA 2.463 56.406 54.000 -0.096 0.000 0.840 198 D CB -0.411 40.348 40.800 -0.070 0.000 0.947 198 D HN 0.774 nan 8.370 nan 0.000 0.452 199 A N -0.289 122.485 122.820 -0.076 0.000 1.902 199 A HA -0.110 4.207 4.320 -0.005 0.000 0.217 199 A C 2.546 180.083 177.584 -0.079 0.000 1.181 199 A CA 1.543 53.546 52.037 -0.056 0.000 0.623 199 A CB -0.757 18.224 19.000 -0.032 0.000 0.818 199 A HN 0.217 nan 8.150 nan 0.000 0.443 200 V N -0.209 119.622 119.914 -0.139 0.000 2.358 200 V HA -0.224 3.893 4.120 -0.005 0.000 0.246 200 V C 3.050 178.993 176.094 -0.252 0.000 1.047 200 V CA 1.817 63.972 62.300 -0.241 0.000 1.035 200 V CB -1.137 30.402 31.823 -0.472 0.000 0.658 200 V HN 0.618 nan 8.190 nan 0.000 0.452 201 A N -0.808 121.882 122.820 -0.217 0.000 1.908 201 A HA -0.298 4.019 4.320 -0.005 0.000 0.218 201 A C 2.158 179.687 177.584 -0.092 0.000 1.181 201 A CA 2.010 53.950 52.037 -0.161 0.000 0.627 201 A CB -0.458 18.465 19.000 -0.129 0.000 0.818 201 A HN 0.627 nan 8.150 nan 0.000 0.445 202 Q N -0.332 119.427 119.800 -0.069 0.000 2.230 202 Q HA -0.078 4.259 4.340 -0.005 0.000 0.202 202 Q C 2.219 178.212 176.000 -0.012 0.000 0.963 202 Q CA 1.510 57.294 55.803 -0.031 0.000 0.866 202 Q CB -0.073 28.650 28.738 -0.024 0.000 0.931 202 Q HN 0.842 nan 8.270 nan 0.000 0.452 203 S N -1.061 114.629 115.700 -0.017 0.000 2.503 203 S HA 0.066 4.533 4.470 -0.005 0.000 0.215 203 S C 0.879 175.502 174.600 0.038 0.000 1.003 203 S CA -0.318 57.894 58.200 0.020 0.000 0.910 203 S CB 0.277 63.496 63.200 0.031 0.000 0.790 203 S HN -0.034 nan 8.310 nan 0.000 0.514 204 T N 3.738 118.297 114.554 0.008 0.000 2.761 204 T HA 0.407 4.754 4.350 -0.005 0.000 0.296 204 T C -0.156 174.566 174.700 0.037 0.000 0.934 204 T CA -0.329 61.798 62.100 0.044 0.000 1.091 204 T CB 0.556 69.415 68.868 -0.015 0.000 0.896 204 T HN 0.191 nan 8.240 nan 0.000 0.515 205 R N 2.765 123.288 120.500 0.037 0.000 2.449 205 R HA 0.314 4.651 4.340 -0.005 0.000 0.296 205 R C -0.133 176.157 176.300 -0.015 0.000 1.047 205 R CA 0.131 56.231 56.100 -0.001 0.000 1.018 205 R CB -0.062 30.190 30.300 -0.079 0.000 0.962 205 R HN 0.592 nan 8.270 nan 0.000 0.428 206 I N 5.755 126.341 120.570 0.027 0.000 2.390 206 I HA 0.314 4.481 4.170 -0.005 0.000 0.283 206 I C 0.120 176.326 176.117 0.149 0.000 1.016 206 I CA -0.703 60.611 61.300 0.022 0.000 1.151 206 I CB 0.719 38.709 38.000 -0.018 0.000 1.293 206 I HN 0.533 nan 8.210 nan 0.000 0.458 207 I N 2.789 123.417 120.570 0.097 0.000 2.577 207 I HA 0.479 4.646 4.170 -0.005 0.000 0.305 207 I C -1.108 175.236 176.117 0.379 0.000 0.986 207 I CA -0.799 60.601 61.300 0.168 0.000 1.189 207 I CB 1.668 39.679 38.000 0.019 0.000 1.355 207 I HN 0.421 nan 8.210 nan 0.000 0.476 208 Y N 3.705 124.169 120.300 0.274 0.000 2.327 208 Y HA 0.592 5.139 4.550 -0.005 0.000 0.336 208 Y C 0.770 176.857 175.900 0.311 0.000 1.035 208 Y CA -0.666 57.668 58.100 0.390 0.000 1.165 208 Y CB 1.742 40.396 38.460 0.323 0.000 1.181 208 Y HN 0.755 nan 8.280 nan 0.000 0.494 209 G N 3.897 112.463 108.800 -0.390 0.000 3.690 209 G HA2 0.319 4.277 3.960 -0.005 0.000 0.283 209 G HA3 0.319 4.277 3.960 -0.005 0.000 0.283 209 G C 0.413 174.956 174.900 -0.595 0.000 1.057 209 G CA 0.132 45.019 45.100 -0.354 0.000 0.821 209 G HN 0.993 nan 8.290 nan 0.000 0.526 210 G N 0.001 108.062 108.800 -1.232 0.000 2.525 210 G HA2 0.378 4.335 3.960 -0.005 0.000 0.287 210 G HA3 0.378 4.335 3.960 -0.005 0.000 0.287 210 G C 0.204 174.960 174.900 -0.239 0.000 1.350 210 G CA -0.160 44.505 45.100 -0.726 0.000 1.039 210 G HN 0.240 nan 8.290 nan 0.000 0.513 211 S N -1.347 114.321 115.700 -0.054 0.000 2.515 211 S HA 0.268 4.735 4.470 -0.005 0.000 0.285 211 S C -0.296 174.358 174.600 0.090 0.000 1.265 211 S CA -0.292 57.914 58.200 0.011 0.000 1.079 211 S CB 0.037 63.236 63.200 -0.002 0.000 0.877 211 S HN 0.903 nan 8.310 nan 0.000 0.493 212 V N 5.656 125.574 119.914 0.008 0.000 2.760 212 V HA 0.831 4.948 4.120 -0.005 0.000 0.309 212 V C -0.130 175.903 176.094 -0.103 0.000 1.077 212 V CA 0.073 62.321 62.300 -0.087 0.000 0.910 212 V CB 2.340 33.968 31.823 -0.325 0.000 1.008 212 V HN 1.123 nan 8.190 nan 0.000 0.424 213 T N 2.134 116.628 114.554 -0.100 0.000 2.864 213 T HA 0.560 4.907 4.350 -0.005 0.000 0.289 213 T C 1.158 175.811 174.700 -0.077 0.000 1.082 213 T CA 0.002 62.064 62.100 -0.063 0.000 1.009 213 T CB 1.447 70.297 68.868 -0.029 0.000 1.234 213 T HN 1.042 nan 8.240 nan 0.000 0.526 214 G N 0.028 108.802 108.800 -0.043 0.000 2.442 214 G HA2 -0.006 3.952 3.960 -0.005 0.000 0.219 214 G HA3 -0.006 3.952 3.960 -0.005 0.000 0.219 214 G C 1.592 176.476 174.900 -0.028 0.000 1.141 214 G CA 0.910 45.989 45.100 -0.035 0.000 0.763 214 G HN 1.161 nan 8.290 nan 0.000 0.554 215 A N 0.252 123.058 122.820 -0.022 0.000 2.014 215 A HA 0.125 4.442 4.320 -0.005 0.000 0.218 215 A C 2.463 180.041 177.584 -0.011 0.000 1.163 215 A CA 2.303 54.332 52.037 -0.013 0.000 0.652 215 A CB -0.393 18.602 19.000 -0.008 0.000 0.808 215 A HN 0.540 nan 8.150 nan 0.000 0.449 216 T N -4.057 110.484 114.554 -0.021 0.000 3.023 216 T HA -0.026 4.321 4.350 -0.005 0.000 0.253 216 T C 1.771 176.468 174.700 -0.005 0.000 1.038 216 T CA 0.772 62.866 62.100 -0.010 0.000 0.962 216 T CB -1.148 67.717 68.868 -0.005 0.000 1.018 216 T HN 0.701 nan 8.240 nan 0.000 0.521 217 C N 1.868 121.142 119.300 -0.045 0.000 2.440 217 C HA 0.192 4.650 4.460 -0.005 0.000 0.278 217 C C 2.471 177.559 174.990 0.164 0.000 1.295 217 C CA 0.276 59.272 59.018 -0.037 0.000 1.738 217 C CB -1.062 26.575 27.740 -0.172 0.000 1.987 217 C HN 0.433 nan 8.230 nan 0.000 0.492 218 K N 1.090 121.541 120.400 0.084 0.000 2.026 218 K HA -0.177 4.140 4.320 -0.005 0.000 0.208 218 K C 2.311 178.952 176.600 0.069 0.000 1.048 218 K CA 1.862 58.191 56.287 0.071 0.000 0.929 218 K CB -0.381 32.133 32.500 0.022 0.000 0.713 218 K HN 0.686 nan 8.250 nan 0.000 0.439 219 E N 1.141 121.374 120.200 0.055 0.000 2.077 219 E HA -0.173 4.174 4.350 -0.005 0.000 0.193 219 E C 2.071 178.700 176.600 0.049 0.000 0.989 219 E CA 0.785 57.207 56.400 0.036 0.000 0.800 219 E CB 0.046 29.759 29.700 0.021 0.000 0.746 219 E HN 0.192 nan 8.360 nan 0.000 0.452 220 L N 0.247 121.534 121.223 0.107 0.000 2.056 220 L HA -0.127 4.211 4.340 -0.005 0.000 0.207 220 L C 2.550 179.494 176.870 0.124 0.000 1.078 220 L CA 1.132 56.043 54.840 0.118 0.000 0.749 220 L CB -0.305 41.924 42.059 0.283 0.000 0.901 220 L HN 0.192 nan 8.230 nan 0.000 0.433 221 A N -0.550 122.420 122.820 0.250 0.000 2.121 221 A HA -0.155 4.163 4.320 -0.005 0.000 0.218 221 A C 2.425 180.020 177.584 0.018 0.000 1.154 221 A CA 1.468 53.596 52.037 0.152 0.000 0.679 221 A CB -0.527 18.604 19.000 0.219 0.000 0.795 221 A HN 0.516 nan 8.150 nan 0.000 0.458 222 S N -0.661 115.046 115.700 0.011 0.000 2.489 222 S HA -0.019 4.448 4.470 -0.005 0.000 0.228 222 S C 0.720 175.306 174.600 -0.022 0.000 0.995 222 S CA 0.019 58.208 58.200 -0.018 0.000 0.934 222 S CB -0.241 62.952 63.200 -0.012 0.000 0.771 222 S HN 0.488 nan 8.310 nan 0.000 0.522 223 Q N 2.170 121.951 119.800 -0.031 0.000 2.313 223 Q HA 0.256 4.594 4.340 -0.005 0.000 0.266 223 Q C -1.810 174.169 176.000 -0.034 0.000 0.989 223 Q CA -2.136 53.639 55.803 -0.047 0.000 0.890 223 Q CB 0.512 29.193 28.738 -0.095 0.000 1.200 223 Q HN 0.216 nan 8.270 nan 0.000 0.396 224 P HA -0.101 nan 4.420 nan 0.000 0.222 224 P C 0.059 177.370 177.300 0.017 0.000 1.147 224 P CA 1.251 64.351 63.100 0.000 0.000 0.790 224 P CB 0.480 32.182 31.700 0.003 0.000 0.780 225 D N -1.375 119.035 120.400 0.016 0.000 2.431 225 D HA 0.102 4.739 4.640 -0.005 0.000 0.213 225 D C -0.116 176.246 176.300 0.103 0.000 1.130 225 D CA 0.100 54.142 54.000 0.070 0.000 0.834 225 D CB 1.143 42.003 40.800 0.101 0.000 0.985 225 D HN 0.013 nan 8.370 nan 0.000 0.504 226 V N 2.152 122.043 119.914 -0.038 0.000 2.406 226 V HA 0.088 4.205 4.120 -0.005 0.000 0.272 226 V C 0.613 176.715 176.094 0.014 0.000 1.043 226 V CA -0.126 62.106 62.300 -0.113 0.000 0.915 226 V CB 1.826 33.468 31.823 -0.301 0.000 0.988 226 V HN -0.036 nan 8.190 nan 0.000 0.466 227 D N 3.781 124.212 120.400 0.053 0.000 2.402 227 D HA 0.411 5.049 4.640 -0.005 0.000 0.216 227 D C 0.791 177.007 176.300 -0.140 0.000 1.128 227 D CA 0.916 54.959 54.000 0.071 0.000 0.833 227 D CB 1.385 42.229 40.800 0.072 0.000 0.971 227 D HN 0.797 nan 8.370 nan 0.000 0.503 228 G N 0.055 108.602 108.800 -0.422 0.000 2.320 228 G HA2 0.183 4.141 3.960 -0.005 0.000 0.274 228 G HA3 0.183 4.141 3.960 -0.005 0.000 0.274 228 G C -1.712 172.671 174.900 -0.861 0.000 1.324 228 G CA -1.060 43.450 45.100 -0.984 0.000 0.957 228 G HN 0.055 nan 8.290 nan 0.000 0.481 229 F N -0.963 118.968 119.950 -0.032 0.000 2.601 229 F HA 0.698 5.224 4.527 -0.001 0.000 0.309 229 F C -0.385 175.483 175.800 0.114 0.000 1.089 229 F CA -0.863 57.198 58.000 0.101 0.000 0.940 229 F CB 2.378 41.443 39.000 0.109 0.000 1.273 229 F HN 0.450 nan 8.300 nan 0.000 0.450 230 L N 3.709 125.114 121.223 0.303 0.000 2.301 230 L HA 0.616 4.953 4.340 -0.005 0.000 0.278 230 L C -1.009 175.976 176.870 0.191 0.000 1.022 230 L CA -0.537 54.431 54.840 0.213 0.000 0.854 230 L CB 0.829 42.967 42.059 0.130 0.000 1.226 230 L HN 0.380 nan 8.230 nan 0.000 0.429 231 V N 5.444 125.495 119.914 0.228 0.000 2.498 231 V HA 0.578 4.695 4.120 -0.005 0.000 0.279 231 V C 1.041 177.216 176.094 0.135 0.000 1.048 231 V CA 0.200 62.613 62.300 0.189 0.000 0.967 231 V CB 0.731 32.740 31.823 0.310 0.000 0.988 231 V HN 0.846 nan 8.190 nan 0.000 0.473 232 G N 3.266 112.120 108.800 0.089 0.000 3.142 232 G HA2 0.274 4.231 3.960 -0.005 0.000 0.178 232 G HA3 0.274 4.231 3.960 -0.005 0.000 0.178 232 G C 1.383 176.318 174.900 0.058 0.000 1.941 232 G CA 0.443 45.587 45.100 0.074 0.000 0.902 232 G HN 0.898 nan 8.290 nan 0.000 0.517 233 G N 0.609 109.429 108.800 0.032 0.000 2.450 233 G HA2 0.049 4.006 3.960 -0.005 0.000 0.220 233 G HA3 0.049 4.006 3.960 -0.005 0.000 0.220 233 G C 1.910 176.812 174.900 0.003 0.000 1.130 233 G CA 1.701 46.808 45.100 0.011 0.000 0.760 233 G HN 0.818 nan 8.290 nan 0.000 0.557 234 A N 1.141 123.979 122.820 0.031 0.000 2.121 234 A HA 0.064 4.381 4.320 -0.005 0.000 0.218 234 A C 2.620 180.254 177.584 0.083 0.000 1.154 234 A CA 2.039 54.109 52.037 0.054 0.000 0.679 234 A CB -0.508 18.533 19.000 0.069 0.000 0.795 234 A HN 0.724 nan 8.150 nan 0.000 0.458 235 S N -0.205 115.516 115.700 0.035 0.000 2.474 235 S HA -0.006 4.461 4.470 -0.005 0.000 0.235 235 S C 1.466 175.874 174.600 -0.321 0.000 0.997 235 S CA 1.112 59.196 58.200 -0.194 0.000 0.949 235 S CB -0.549 62.560 63.200 -0.153 0.000 0.766 235 S HN 0.482 nan 8.310 nan 0.000 0.517 236 L N 0.157 121.235 121.223 -0.242 0.000 2.591 236 L HA 0.284 4.621 4.340 -0.005 0.000 0.228 236 L C 0.711 177.445 176.870 -0.228 0.000 1.133 236 L CA 0.289 54.916 54.840 -0.355 0.000 0.880 236 L CB -0.190 41.706 42.059 -0.271 0.000 1.033 236 L HN 0.176 nan 8.230 nan 0.000 0.450 237 K N -0.357 119.978 120.400 -0.108 0.000 2.281 237 K HA 0.343 4.660 4.320 -0.005 0.000 0.242 237 K C -1.821 174.789 176.600 0.017 0.000 0.971 237 K CA -1.901 54.359 56.287 -0.044 0.000 0.834 237 K CB 1.418 33.910 32.500 -0.014 0.000 1.181 237 K HN -0.398 nan 8.250 nan 0.000 0.435 238 P HA -0.246 nan 4.420 nan 0.000 0.218 238 P C 0.912 178.257 177.300 0.075 0.000 1.146 238 P CA 1.331 64.457 63.100 0.043 0.000 0.813 238 P CB 0.118 31.828 31.700 0.017 0.000 0.778 239 E N -1.169 119.070 120.200 0.064 0.000 2.409 239 E HA -0.203 4.144 4.350 -0.005 0.000 0.198 239 E C 1.678 178.336 176.600 0.097 0.000 1.024 239 E CA 0.325 56.759 56.400 0.058 0.000 0.861 239 E CB -1.112 28.606 29.700 0.030 0.000 0.788 239 E HN 0.151 nan 8.360 nan 0.000 0.521 240 F N 2.077 122.024 119.950 -0.005 0.000 2.154 240 F HA -0.240 4.284 4.527 -0.004 0.000 0.301 240 F C 1.968 177.788 175.800 0.033 0.000 1.087 240 F CA 1.407 59.416 58.000 0.016 0.000 1.274 240 F CB -0.214 38.807 39.000 0.035 0.000 1.009 240 F HN -0.108 nan 8.300 nan 0.000 0.485 241 V N 0.438 120.377 119.914 0.041 0.000 2.332 241 V HA -0.339 3.779 4.120 -0.005 0.000 0.248 241 V C 2.147 178.198 176.094 -0.072 0.000 1.055 241 V CA 2.241 64.518 62.300 -0.038 0.000 1.038 241 V CB -0.774 31.068 31.823 0.033 0.000 0.651 241 V HN 0.298 nan 8.190 nan 0.000 0.450 242 D N 0.026 120.403 120.400 -0.038 0.000 2.144 242 D HA -0.133 4.504 4.640 -0.005 0.000 0.199 242 D C 2.064 178.336 176.300 -0.046 0.000 0.984 242 D CA 1.398 55.378 54.000 -0.032 0.000 0.834 242 D CB -0.175 40.614 40.800 -0.017 0.000 0.955 242 D HN 0.429 nan 8.370 nan 0.000 0.465 243 I N 0.767 121.276 120.570 -0.101 0.000 2.252 243 I HA -0.201 3.966 4.170 -0.005 0.000 0.245 243 I C 2.429 178.536 176.117 -0.015 0.000 1.102 243 I CA 0.570 61.812 61.300 -0.097 0.000 1.385 243 I CB -0.131 37.751 38.000 -0.196 0.000 1.064 243 I HN -0.077 nan 8.210 nan 0.000 0.414 244 I N 0.987 121.435 120.570 -0.204 0.000 2.248 244 I HA -0.306 3.861 4.170 -0.005 0.000 0.248 244 I C 1.304 177.468 176.117 0.079 0.000 1.107 244 I CA 1.346 62.584 61.300 -0.104 0.000 1.373 244 I CB -0.396 37.472 38.000 -0.221 0.000 1.055 244 I HN 0.319 nan 8.210 nan 0.000 0.418 245 N N 0.969 119.684 118.700 0.025 0.000 2.322 245 N HA 0.162 4.899 4.740 -0.005 0.000 0.216 245 N C 1.416 176.930 175.510 0.007 0.000 1.144 245 N CA 0.416 53.475 53.050 0.015 0.000 0.830 245 N CB 0.578 39.061 38.487 -0.008 0.000 1.034 245 N HN 0.256 nan 8.380 nan 0.000 0.484 246 A N 0.745 123.613 122.820 0.079 0.000 2.070 246 A HA -0.094 4.223 4.320 -0.005 0.000 0.220 246 A C 1.999 179.523 177.584 -0.100 0.000 1.159 246 A CA 1.133 53.215 52.037 0.075 0.000 0.656 246 A CB -0.014 19.207 19.000 0.369 0.000 0.800 246 A HN 0.154 nan 8.150 nan 0.000 0.453 247 K N -0.471 119.749 120.400 -0.301 0.000 2.404 247 K HA 0.072 4.389 4.320 -0.005 0.000 0.194 247 K C 0.248 176.744 176.600 -0.173 0.000 1.023 247 K CA -0.059 56.028 56.287 -0.333 0.000 1.094 247 K CB 0.165 32.326 32.500 -0.564 0.000 0.841 247 K HN 0.440 nan 8.250 nan 0.000 0.523 248 Q N 0.000 119.732 119.800 -0.113 0.000 2.315 248 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 248 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 248 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481