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 3m85_1_D DATA FIRST_RESID 8 DATA SEQUENCE PEKLIVDGLR LDGRKFDELR PIKIEASVLK RADGSCYLEM GKNKVIAAVF DATA SEQUENCE GPREVHPEHL QDPSKAIIRY RYNMAPFSVE ERKRPGPDRR SIEISKVSKE DATA SEQUENCE AFEAVIMKEL FPRSAIDIFV EVLQADAGSR TACLNAASVA LVDAGVPMKG DATA SEQUENCE MITSVAVGKA DGQLVLDPMK EEDNFGEADM PFAFLIRNGK IESIALLQMD DATA SEQUENCE GRMTRDEVKQ AIELAKKGAL QIYEMQREAI LRRYIEVGEE MDE 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.126 177.300 -0.289 0.000 1.155 8 P CA 0.000 62.839 63.100 -0.435 0.000 0.800 8 P CB 0.000 31.467 31.700 -0.389 0.000 0.726 9 E N 0.568 120.678 120.200 -0.150 0.000 2.152 9 E HA 0.080 4.428 4.350 -0.003 0.000 0.192 9 E C 0.650 177.207 176.600 -0.071 0.000 0.983 9 E CA 0.882 57.222 56.400 -0.099 0.000 0.818 9 E CB 0.326 29.989 29.700 -0.060 0.000 0.758 9 E HN 0.006 nan 8.360 nan 0.000 0.467 10 K N -0.322 120.047 120.400 -0.052 0.000 2.600 10 K HA 0.150 4.468 4.320 -0.003 0.000 0.262 10 K C -0.377 176.230 176.600 0.012 0.000 0.935 10 K CA -0.137 56.141 56.287 -0.016 0.000 0.866 10 K CB 1.013 33.507 32.500 -0.010 0.000 1.354 10 K HN -0.011 nan 8.250 nan 0.000 0.419 11 L N 2.346 123.590 121.223 0.035 0.000 2.102 11 L HA 0.270 4.608 4.340 -0.003 0.000 0.202 11 L C 0.823 177.724 176.870 0.052 0.000 1.076 11 L CA 0.808 55.685 54.840 0.062 0.000 0.761 11 L CB 0.254 42.365 42.059 0.086 0.000 0.921 11 L HN 0.456 nan 8.230 nan 0.000 0.444 12 I N 1.504 122.099 120.570 0.041 0.000 2.330 12 I HA 0.178 4.346 4.170 -0.003 0.000 0.289 12 I C -0.509 175.624 176.117 0.026 0.000 1.001 12 I CA -0.549 60.773 61.300 0.038 0.000 1.193 12 I CB 1.811 39.832 38.000 0.036 0.000 1.345 12 I HN -0.176 nan 8.210 nan 0.000 0.461 13 V N 2.920 122.850 119.914 0.027 0.000 2.384 13 V HA 0.545 4.663 4.120 -0.003 0.000 0.287 13 V C 0.101 176.208 176.094 0.021 0.000 1.020 13 V CA -0.233 62.078 62.300 0.020 0.000 0.850 13 V CB 1.353 33.187 31.823 0.018 0.000 0.987 13 V HN 0.876 nan 8.190 nan 0.000 0.436 14 D N 3.678 124.087 120.400 0.016 0.000 2.554 14 D HA -0.176 4.462 4.640 -0.003 0.000 0.178 14 D C 1.287 177.599 176.300 0.020 0.000 1.054 14 D CA 2.825 56.835 54.000 0.016 0.000 1.052 14 D CB -1.418 39.393 40.800 0.019 0.000 1.112 14 D HN 2.051 nan 8.370 nan 0.000 0.448 15 G N -0.762 108.054 108.800 0.026 0.000 2.175 15 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.182 15 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.182 15 G C -0.053 174.885 174.900 0.064 0.000 1.003 15 G CA 0.137 45.257 45.100 0.034 0.000 0.666 15 G HN 0.429 nan 8.290 nan 0.000 0.506 16 L N 0.971 122.228 121.223 0.058 0.000 2.365 16 L HA 0.644 4.982 4.340 -0.003 0.000 0.273 16 L C 1.016 177.921 176.870 0.059 0.000 1.000 16 L CA -1.302 53.578 54.840 0.066 0.000 0.819 16 L CB 1.581 43.672 42.059 0.054 0.000 1.284 16 L HN 0.104 nan 8.230 nan 0.000 0.418 17 R N 1.652 122.191 120.500 0.065 0.000 2.840 17 R HA 0.144 4.482 4.340 -0.003 0.000 0.282 17 R C 0.851 177.182 176.300 0.052 0.000 1.133 17 R CA -0.639 55.497 56.100 0.061 0.000 1.208 17 R CB 0.239 30.579 30.300 0.067 0.000 1.160 17 R HN 0.409 nan 8.270 nan 0.000 0.576 18 L N 0.728 121.984 121.223 0.055 0.000 2.353 18 L HA -0.166 4.172 4.340 -0.003 0.000 0.220 18 L C 1.328 178.225 176.870 0.044 0.000 1.133 18 L CA 1.509 56.380 54.840 0.050 0.000 0.798 18 L CB -0.669 41.426 42.059 0.061 0.000 0.922 18 L HN 0.724 nan 8.230 nan 0.000 0.445 19 D N -2.287 118.139 120.400 0.043 0.000 2.433 19 D HA 0.212 4.850 4.640 -0.003 0.000 0.211 19 D C 1.517 177.836 176.300 0.033 0.000 1.114 19 D CA 0.582 54.603 54.000 0.036 0.000 0.837 19 D CB 0.396 41.217 40.800 0.036 0.000 0.984 19 D HN 0.131 nan 8.370 nan 0.000 0.505 20 G N 0.552 109.373 108.800 0.036 0.000 2.213 20 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.226 20 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.226 20 G C 0.412 175.333 174.900 0.035 0.000 0.992 20 G CA -0.138 44.982 45.100 0.034 0.000 0.632 20 G HN 0.431 nan 8.290 nan 0.000 0.511 21 R N 0.663 121.183 120.500 0.034 0.000 2.801 21 R HA 0.482 4.820 4.340 -0.003 0.000 0.273 21 R C 0.973 177.299 176.300 0.044 0.000 1.080 21 R CA 0.325 56.441 56.100 0.028 0.000 1.197 21 R CB 0.653 30.965 30.300 0.021 0.000 1.109 21 R HN 0.351 nan 8.270 nan 0.000 0.535 22 K N 0.307 120.724 120.400 0.027 0.000 2.774 22 K HA -0.009 4.309 4.320 -0.003 0.000 0.297 22 K C 1.273 177.940 176.600 0.111 0.000 1.044 22 K CA 0.113 56.436 56.287 0.061 0.000 1.011 22 K CB 0.070 32.550 32.500 -0.033 0.000 1.214 22 K HN 0.526 nan 8.250 nan 0.000 0.477 23 F N -0.253 119.706 119.950 0.015 0.000 2.446 23 F HA 0.193 4.718 4.527 -0.004 0.000 0.292 23 F C 0.885 176.695 175.800 0.016 0.000 1.096 23 F CA 0.034 58.045 58.000 0.017 0.000 1.438 23 F CB -0.115 38.894 39.000 0.015 0.000 1.107 23 F HN 0.404 nan 8.300 nan 0.000 0.546 24 D N 0.540 120.376 120.400 -0.940 0.000 2.755 24 D HA 0.109 4.747 4.640 -0.003 0.000 0.257 24 D C -0.496 175.600 176.300 -0.340 0.000 1.291 24 D CA -0.175 53.428 54.000 -0.661 0.000 0.836 24 D CB -0.481 39.770 40.800 -0.916 0.000 1.059 24 D HN 0.560 nan 8.370 nan 0.000 0.486 25 E N 1.008 121.084 120.200 -0.207 0.000 2.113 25 E HA 0.304 4.652 4.350 -0.003 0.000 0.273 25 E C -0.004 176.562 176.600 -0.057 0.000 0.924 25 E CA -0.663 55.671 56.400 -0.111 0.000 0.764 25 E CB 1.053 30.710 29.700 -0.072 0.000 1.104 25 E HN 0.163 nan 8.360 nan 0.000 0.406 26 L N 3.141 124.337 121.223 -0.044 0.000 2.472 26 L HA 0.134 4.472 4.340 -0.003 0.000 0.273 26 L C 1.287 178.155 176.870 -0.004 0.000 1.254 26 L CA 0.276 55.107 54.840 -0.015 0.000 0.823 26 L CB 0.254 42.309 42.059 -0.008 0.000 1.096 26 L HN 0.559 nan 8.230 nan 0.000 0.521 27 R N 0.645 121.149 120.500 0.007 0.000 2.574 27 R HA 0.268 4.606 4.340 -0.003 0.000 0.266 27 R C -2.224 174.082 176.300 0.009 0.000 1.157 27 R CA -1.485 54.622 56.100 0.011 0.000 1.187 27 R CB 0.022 30.332 30.300 0.017 0.000 1.179 27 R HN 0.344 nan 8.270 nan 0.000 0.600 28 P HA 0.082 nan 4.420 nan 0.000 0.269 28 P C -0.742 176.565 177.300 0.011 0.000 1.252 28 P CA 0.558 63.665 63.100 0.012 0.000 0.780 28 P CB 0.201 31.910 31.700 0.016 0.000 0.829 29 I N 3.241 123.816 120.570 0.009 0.000 2.566 29 I HA 0.408 4.576 4.170 -0.003 0.000 0.303 29 I C 0.705 176.828 176.117 0.009 0.000 0.983 29 I CA -0.593 60.710 61.300 0.005 0.000 1.235 29 I CB 1.364 39.367 38.000 0.006 0.000 1.386 29 I HN 0.151 nan 8.210 nan 0.000 0.494 30 K N 6.014 126.416 120.400 0.003 0.000 2.553 30 K HA 0.620 4.939 4.320 -0.003 0.000 0.250 30 K C -1.691 174.920 176.600 0.017 0.000 0.953 30 K CA -0.493 55.809 56.287 0.024 0.000 0.800 30 K CB 2.233 34.769 32.500 0.059 0.000 1.243 30 K HN 0.485 nan 8.250 nan 0.000 0.435 31 I N 2.349 122.939 120.570 0.032 0.000 2.534 31 I HA 0.303 4.471 4.170 -0.003 0.000 0.288 31 I C -1.032 175.119 176.117 0.057 0.000 1.077 31 I CA -0.708 60.609 61.300 0.029 0.000 1.051 31 I CB 2.337 40.339 38.000 0.005 0.000 1.234 31 I HN 0.502 nan 8.210 nan 0.000 0.425 32 E N 4.313 124.568 120.200 0.091 0.000 2.244 32 E HA 0.695 5.043 4.350 -0.003 0.000 0.260 32 E C -0.943 175.697 176.600 0.067 0.000 0.884 32 E CA -0.421 56.031 56.400 0.087 0.000 0.777 32 E CB 1.921 31.698 29.700 0.128 0.000 1.197 32 E HN 0.696 nan 8.360 nan 0.000 0.416 33 A N 2.559 125.400 122.820 0.035 0.000 2.302 33 A HA 0.578 4.896 4.320 -0.003 0.000 0.285 33 A C 0.090 177.681 177.584 0.011 0.000 1.105 33 A CA 0.015 52.064 52.037 0.018 0.000 0.816 33 A CB 0.591 19.596 19.000 0.008 0.000 1.067 33 A HN 0.750 nan 8.150 nan 0.000 0.489 34 S N -1.004 114.692 115.700 -0.006 0.000 3.766 34 S HA -0.148 4.321 4.470 -0.003 0.000 0.416 34 S C 0.679 175.272 174.600 -0.012 0.000 0.902 34 S CA 0.716 58.905 58.200 -0.018 0.000 1.283 34 S CB -1.866 61.323 63.200 -0.017 0.000 0.891 34 S HN 2.033 nan 8.310 nan 0.000 0.556 35 V N -2.180 117.731 119.914 -0.005 0.000 3.644 35 V HA 0.461 4.579 4.120 -0.003 0.000 0.267 35 V C 0.474 176.560 176.094 -0.014 0.000 1.277 35 V CA 0.442 62.738 62.300 -0.006 0.000 1.096 35 V CB 0.135 31.968 31.823 0.017 0.000 0.828 35 V HN 0.512 nan 8.190 nan 0.000 0.446 36 L N 1.091 122.303 121.223 -0.019 0.000 2.325 36 L HA 0.560 4.898 4.340 -0.003 0.000 0.281 36 L C 1.068 177.926 176.870 -0.020 0.000 1.004 36 L CA -0.693 54.138 54.840 -0.015 0.000 0.823 36 L CB 1.939 43.987 42.059 -0.018 0.000 1.236 36 L HN -0.045 nan 8.230 nan 0.000 0.415 37 K N 2.183 122.580 120.400 -0.005 0.000 2.002 37 K HA 0.005 4.324 4.320 -0.003 0.000 0.209 37 K C 0.893 177.498 176.600 0.009 0.000 1.048 37 K CA 1.635 57.920 56.287 -0.002 0.000 0.930 37 K CB 0.216 32.718 32.500 0.002 0.000 0.714 37 K HN 0.322 nan 8.250 nan 0.000 0.438 38 R N 0.584 121.106 120.500 0.038 0.000 4.231 38 R HA 0.389 4.727 4.340 -0.003 0.000 0.250 38 R C -0.843 175.546 176.300 0.149 0.000 1.600 38 R CA 0.054 56.205 56.100 0.084 0.000 1.523 38 R CB 0.192 30.550 30.300 0.097 0.000 1.422 38 R HN 0.171 nan 8.270 nan 0.000 0.759 39 A N -0.025 122.798 122.820 0.006 0.000 2.608 39 A HA 0.281 4.599 4.320 -0.003 0.000 0.292 39 A C -0.300 177.126 177.584 -0.262 0.000 1.066 39 A CA -0.750 51.130 52.037 -0.263 0.000 0.676 39 A CB 1.314 20.075 19.000 -0.398 0.000 1.277 39 A HN 0.179 nan 8.150 nan 0.000 0.413 40 D N 0.210 120.372 120.400 -0.396 0.000 2.213 40 D HA 0.230 4.868 4.640 -0.003 0.000 0.205 40 D C 0.906 177.087 176.300 -0.199 0.000 0.961 40 D CA 1.991 55.859 54.000 -0.220 0.000 0.853 40 D CB 0.477 41.168 40.800 -0.181 0.000 0.967 40 D HN 0.830 nan 8.370 nan 0.000 0.496 41 G N -0.538 108.104 108.800 -0.263 0.000 2.690 41 G HA2 0.525 4.483 3.960 -0.003 0.000 0.293 41 G HA3 0.525 4.483 3.960 -0.003 0.000 0.293 41 G C -1.066 173.712 174.900 -0.203 0.000 1.399 41 G CA -0.318 44.670 45.100 -0.186 0.000 0.890 41 G HN 0.112 nan 8.290 nan 0.000 0.485 42 S N -2.112 113.513 115.700 -0.125 0.000 2.643 42 S HA 0.778 5.246 4.470 -0.003 0.000 0.270 42 S C -1.284 173.293 174.600 -0.039 0.000 1.166 42 S CA -0.680 57.462 58.200 -0.096 0.000 0.815 42 S CB 1.633 64.784 63.200 -0.081 0.000 1.139 42 S HN 2.084 nan 8.310 nan 0.000 0.472 43 C N 1.252 120.550 119.300 -0.003 0.000 3.046 43 C HA 0.681 5.140 4.460 -0.003 0.000 0.388 43 C C -1.921 173.123 174.990 0.090 0.000 1.041 43 C CA -0.515 58.523 59.018 0.034 0.000 1.241 43 C CB 0.130 27.874 27.740 0.007 0.000 1.638 43 C HN 1.064 nan 8.230 nan 0.000 0.539 44 Y N 6.960 127.256 120.300 -0.008 0.000 2.360 44 Y HA 0.792 5.340 4.550 -0.003 0.000 0.337 44 Y C -0.628 175.278 175.900 0.010 0.000 1.039 44 Y CA -0.520 57.581 58.100 0.002 0.000 1.109 44 Y CB 1.241 39.702 38.460 0.001 0.000 1.201 44 Y HN 0.911 nan 8.280 nan 0.000 0.458 45 L N 3.511 124.362 121.223 -0.619 0.000 2.469 45 L HA 0.709 5.047 4.340 -0.003 0.000 0.256 45 L C -1.996 174.545 176.870 -0.548 0.000 1.006 45 L CA -1.277 53.296 54.840 -0.446 0.000 0.832 45 L CB 2.390 44.355 42.059 -0.157 0.000 1.421 45 L HN 0.704 nan 8.230 nan 0.000 0.410 46 E N 2.991 123.021 120.200 -0.284 0.000 2.293 46 E HA 0.670 5.018 4.350 -0.003 0.000 0.270 46 E C -1.345 175.215 176.600 -0.067 0.000 0.879 46 E CA -0.786 55.512 56.400 -0.169 0.000 0.756 46 E CB 2.687 32.336 29.700 -0.086 0.000 1.208 46 E HN 0.623 nan 8.360 nan 0.000 0.428 47 M N 2.372 121.950 119.600 -0.036 0.000 2.093 47 M HA 0.322 4.800 4.480 -0.003 0.000 0.297 47 M C 0.568 176.872 176.300 0.007 0.000 0.938 47 M CA -0.217 55.080 55.300 -0.005 0.000 0.920 47 M CB 1.607 34.212 32.600 0.009 0.000 1.517 47 M HN 0.926 nan 8.290 nan 0.000 0.427 48 G N 3.364 112.172 108.800 0.012 0.000 2.672 48 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.324 48 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.324 48 G C 0.569 175.481 174.900 0.020 0.000 1.286 48 G CA 0.668 45.779 45.100 0.018 0.000 1.004 48 G HN 0.646 nan 8.290 nan 0.000 0.548 49 K N 1.965 122.380 120.400 0.024 0.000 2.486 49 K HA 0.132 4.450 4.320 -0.003 0.000 0.194 49 K C 1.087 177.704 176.600 0.029 0.000 1.033 49 K CA 0.208 56.513 56.287 0.030 0.000 1.004 49 K CB -0.191 32.329 32.500 0.033 0.000 0.798 49 K HN 0.449 nan 8.250 nan 0.000 0.495 50 N N 1.969 120.679 118.700 0.017 0.000 2.513 50 N HA 0.008 4.746 4.740 -0.003 0.000 0.268 50 N C -0.584 174.910 175.510 -0.026 0.000 1.180 50 N CA 0.499 53.553 53.050 0.008 0.000 0.948 50 N CB 0.714 39.206 38.487 0.009 0.000 1.083 50 N HN -0.062 nan 8.380 nan 0.000 0.455 51 K N 2.063 122.451 120.400 -0.019 0.000 2.535 51 K HA 0.435 4.753 4.320 -0.003 0.000 0.253 51 K C -0.980 175.568 176.600 -0.086 0.000 0.953 51 K CA -0.535 55.715 56.287 -0.063 0.000 0.863 51 K CB 1.960 34.517 32.500 0.096 0.000 1.111 51 K HN 0.191 nan 8.250 nan 0.000 0.431 52 V N 3.710 123.473 119.914 -0.253 0.000 3.001 52 V HA 0.590 4.708 4.120 -0.003 0.000 0.314 52 V C -0.616 175.397 176.094 -0.135 0.000 1.099 52 V CA -1.039 61.177 62.300 -0.140 0.000 0.989 52 V CB 2.670 34.434 31.823 -0.098 0.000 1.040 52 V HN 0.733 nan 8.190 nan 0.000 0.434 53 I N 1.946 122.511 120.570 -0.009 0.000 2.649 53 I HA 0.777 4.945 4.170 -0.003 0.000 0.289 53 I C -0.728 175.399 176.117 0.017 0.000 1.222 53 I CA -0.380 60.952 61.300 0.053 0.000 1.046 53 I CB 1.622 39.724 38.000 0.169 0.000 1.272 53 I HN 0.761 nan 8.210 nan 0.000 0.425 54 A N 5.751 128.569 122.820 -0.003 0.000 2.340 54 A HA 0.982 5.300 4.320 -0.003 0.000 0.331 54 A C -0.895 176.651 177.584 -0.063 0.000 1.140 54 A CA -0.257 51.754 52.037 -0.044 0.000 0.801 54 A CB 1.613 20.574 19.000 -0.065 0.000 1.234 54 A HN 1.034 nan 8.150 nan 0.000 0.469 55 A N 0.900 123.670 122.820 -0.084 0.000 2.475 55 A HA 0.718 5.036 4.320 -0.003 0.000 0.301 55 A C -1.272 176.138 177.584 -0.290 0.000 1.059 55 A CA -0.461 51.468 52.037 -0.180 0.000 0.710 55 A CB 1.594 20.551 19.000 -0.071 0.000 1.288 55 A HN 1.252 nan 8.150 nan 0.000 0.408 56 V N 1.923 121.533 119.914 -0.506 0.000 2.531 56 V HA 0.614 4.732 4.120 -0.003 0.000 0.301 56 V C -1.397 174.329 176.094 -0.613 0.000 1.034 56 V CA -0.257 61.784 62.300 -0.431 0.000 0.865 56 V CB 1.174 32.808 31.823 -0.315 0.000 0.995 56 V HN 0.713 nan 8.190 nan 0.000 0.424 57 F N 2.339 122.218 119.950 -0.118 0.000 2.520 57 F HA 0.950 5.475 4.527 -0.003 0.000 0.322 57 F C 0.684 176.410 175.800 -0.123 0.000 1.103 57 F CA -0.137 57.817 58.000 -0.077 0.000 0.926 57 F CB 2.270 41.271 39.000 0.002 0.000 1.154 57 F HN 0.827 nan 8.300 nan 0.000 0.453 58 G N 2.190 111.007 108.800 0.028 0.000 2.355 58 G HA2 0.163 4.121 3.960 -0.003 0.000 0.619 58 G HA3 0.163 4.121 3.960 -0.003 0.000 0.619 58 G C -3.335 171.448 174.900 -0.195 0.000 1.337 58 G CA -1.420 43.630 45.100 -0.083 0.000 0.993 58 G HN 0.438 nan 8.290 nan 0.000 0.599 59 P HA 0.328 nan 4.420 nan 0.000 0.262 59 P C -0.218 177.000 177.300 -0.136 0.000 1.199 59 P CA 0.325 63.259 63.100 -0.278 0.000 0.763 59 P CB 0.274 31.692 31.700 -0.470 0.000 0.790 60 R N 1.368 121.814 120.500 -0.090 0.000 2.778 60 R HA 0.486 4.825 4.340 -0.003 0.000 0.277 60 R C -0.105 176.136 176.300 -0.097 0.000 0.977 60 R CA -1.131 54.925 56.100 -0.074 0.000 0.950 60 R CB 0.833 31.101 30.300 -0.053 0.000 1.165 60 R HN 0.225 nan 8.270 nan 0.000 0.474 61 E N 1.089 121.208 120.200 -0.136 0.000 2.442 61 E HA 0.018 4.366 4.350 -0.003 0.000 0.262 61 E C -0.451 175.972 176.600 -0.295 0.000 1.004 61 E CA -0.080 56.198 56.400 -0.203 0.000 0.928 61 E CB 0.971 30.510 29.700 -0.268 0.000 0.937 61 E HN 0.362 nan 8.360 nan 0.000 0.446 62 V N 4.444 124.241 119.914 -0.194 0.000 2.398 62 V HA 0.345 4.464 4.120 -0.003 0.000 0.286 62 V C -0.710 175.393 176.094 0.016 0.000 1.026 62 V CA -0.331 61.904 62.300 -0.109 0.000 0.868 62 V CB 0.751 32.552 31.823 -0.038 0.000 0.982 62 V HN 0.702 nan 8.190 nan 0.000 0.443 63 H N 4.911 123.981 119.070 -0.001 0.000 2.864 63 H HA 0.488 5.042 4.556 -0.003 0.000 0.354 63 H C -1.781 173.553 175.328 0.010 0.000 1.208 63 H CA -1.875 54.177 56.048 0.007 0.000 1.191 63 H CB 2.208 31.975 29.762 0.008 0.000 1.889 63 H HN 0.407 nan 8.280 nan 0.000 0.574 64 P HA -0.043 nan 4.420 nan 0.000 0.220 64 P C -0.144 177.176 177.300 0.032 0.000 1.148 64 P CA 1.260 64.368 63.100 0.012 0.000 0.803 64 P CB 0.724 32.416 31.700 -0.014 0.000 0.782 65 E N -4.404 115.867 120.200 0.118 0.000 2.373 65 E HA 0.088 4.436 4.350 -0.003 0.000 0.272 65 E C -0.285 176.397 176.600 0.137 0.000 1.231 65 E CA 0.167 56.647 56.400 0.132 0.000 0.906 65 E CB 0.221 29.982 29.700 0.102 0.000 1.397 65 E HN 0.140 nan 8.360 nan 0.000 0.410 66 H N -0.480 118.620 119.070 0.051 0.000 4.829 66 H HA -0.240 4.314 4.556 -0.003 0.000 0.080 66 H C 1.058 176.409 175.328 0.038 0.000 0.582 66 H CA 2.625 58.695 56.048 0.037 0.000 1.075 66 H CB -1.903 27.875 29.762 0.027 0.000 0.466 66 H HN 0.287 nan 8.280 nan 0.000 0.746 67 L N 1.588 122.359 121.223 -0.753 0.000 2.456 67 L HA 0.040 4.378 4.340 -0.003 0.000 0.224 67 L C 1.214 177.966 176.870 -0.197 0.000 1.148 67 L CA 1.490 55.993 54.840 -0.562 0.000 0.825 67 L CB -1.574 40.257 42.059 -0.380 0.000 0.937 67 L HN 0.773 nan 8.230 nan 0.000 0.450 68 Q N 1.762 121.499 119.800 -0.105 0.000 2.297 68 Q HA 0.100 4.438 4.340 -0.003 0.000 0.267 68 Q C -0.547 175.449 176.000 -0.006 0.000 1.006 68 Q CA -0.327 55.460 55.803 -0.027 0.000 0.896 68 Q CB 1.064 29.809 28.738 0.011 0.000 1.186 68 Q HN 0.136 nan 8.270 nan 0.000 0.392 69 D N 4.216 124.619 120.400 0.004 0.000 2.264 69 D HA 0.186 4.824 4.640 -0.003 0.000 0.250 69 D C -1.944 174.371 176.300 0.026 0.000 1.113 69 D CA -2.480 51.530 54.000 0.017 0.000 0.871 69 D CB 1.709 42.520 40.800 0.018 0.000 1.167 69 D HN 0.384 nan 8.370 nan 0.000 0.447 70 P HA 0.023 nan 4.420 nan 0.000 0.235 70 P C 0.845 178.159 177.300 0.024 0.000 1.177 70 P CA 0.505 63.622 63.100 0.028 0.000 0.785 70 P CB 0.321 32.037 31.700 0.027 0.000 0.885 71 S N -1.555 114.158 115.700 0.022 0.000 2.497 71 S HA 0.163 4.631 4.470 -0.003 0.000 0.221 71 S C 0.882 175.493 174.600 0.018 0.000 1.037 71 S CA -0.063 58.147 58.200 0.016 0.000 0.920 71 S CB -0.344 62.864 63.200 0.013 0.000 0.800 71 S HN 0.196 nan 8.310 nan 0.000 0.505 72 K N 0.053 120.471 120.400 0.030 0.000 2.092 72 K HA 0.853 5.171 4.320 -0.003 0.000 0.252 72 K C -1.133 175.506 176.600 0.065 0.000 0.988 72 K CA -1.032 55.281 56.287 0.043 0.000 0.837 72 K CB 0.865 33.388 32.500 0.039 0.000 1.493 72 K HN 0.060 nan 8.250 nan 0.000 0.449 73 A N 0.861 123.733 122.820 0.087 0.000 2.311 73 A HA 0.699 5.017 4.320 -0.003 0.000 0.334 73 A C -0.310 177.308 177.584 0.056 0.000 1.139 73 A CA -1.070 51.021 52.037 0.091 0.000 0.830 73 A CB 0.314 19.402 19.000 0.147 0.000 1.234 73 A HN 0.730 nan 8.150 nan 0.000 0.483 74 I N -0.833 119.758 120.570 0.034 0.000 2.525 74 I HA 0.697 4.866 4.170 -0.003 0.000 0.301 74 I C -1.284 174.841 176.117 0.013 0.000 0.992 74 I CA -0.811 60.502 61.300 0.022 0.000 1.162 74 I CB 1.390 39.394 38.000 0.007 0.000 1.332 74 I HN 0.273 nan 8.210 nan 0.000 0.458 75 I N 5.388 125.971 120.570 0.023 0.000 2.389 75 I HA 0.516 4.684 4.170 -0.003 0.000 0.288 75 I C 0.008 176.140 176.117 0.025 0.000 0.999 75 I CA -0.534 60.777 61.300 0.018 0.000 1.129 75 I CB 1.343 39.379 38.000 0.059 0.000 1.288 75 I HN 0.742 nan 8.210 nan 0.000 0.444 76 R N 5.362 125.852 120.500 -0.015 0.000 2.732 76 R HA 0.597 4.935 4.340 -0.003 0.000 0.278 76 R C -1.462 174.837 176.300 -0.002 0.000 0.976 76 R CA -0.916 55.187 56.100 0.005 0.000 0.963 76 R CB 2.676 32.964 30.300 -0.020 0.000 1.150 76 R HN 0.619 nan 8.270 nan 0.000 0.478 77 Y N 1.380 121.643 120.300 -0.061 0.000 2.287 77 Y HA 0.267 4.815 4.550 -0.003 0.000 0.325 77 Y C -1.183 174.768 175.900 0.084 0.000 1.139 77 Y CA -0.829 57.247 58.100 -0.041 0.000 1.167 77 Y CB 1.398 39.880 38.460 0.037 0.000 1.158 77 Y HN 0.567 nan 8.280 nan 0.000 0.434 78 R N 5.962 126.558 120.500 0.161 0.000 2.265 78 R HA 0.296 4.634 4.340 -0.003 0.000 0.328 78 R C -2.086 174.369 176.300 0.259 0.000 0.969 78 R CA -0.646 55.652 56.100 0.329 0.000 0.832 78 R CB 0.759 31.331 30.300 0.453 0.000 1.139 78 R HN 0.730 nan 8.270 nan 0.000 0.457 79 Y N 4.777 125.218 120.300 0.236 0.000 2.504 79 Y HA 0.363 4.911 4.550 -0.003 0.000 0.339 79 Y C -1.270 174.699 175.900 0.115 0.000 0.974 79 Y CA -0.765 57.456 58.100 0.202 0.000 1.232 79 Y CB 0.677 39.339 38.460 0.336 0.000 1.108 79 Y HN 0.633 nan 8.280 nan 0.000 0.509 80 N N 6.326 124.909 118.700 -0.195 0.000 2.417 80 N HA 0.369 5.107 4.740 -0.003 0.000 0.274 80 N C -1.172 174.146 175.510 -0.319 0.000 0.987 80 N CA -0.476 52.472 53.050 -0.171 0.000 0.912 80 N CB 0.976 39.409 38.487 -0.090 0.000 1.177 80 N HN 0.641 nan 8.380 nan 0.000 0.490 81 M N 2.302 121.759 119.600 -0.238 0.000 2.188 81 M HA 0.438 4.916 4.480 -0.003 0.000 0.357 81 M C 0.256 176.433 176.300 -0.205 0.000 1.204 81 M CA -0.799 54.374 55.300 -0.212 0.000 1.095 81 M CB 1.334 33.872 32.600 -0.104 0.000 1.604 81 M HN 0.521 nan 8.290 nan 0.000 0.464 82 A N 4.710 127.360 122.820 -0.283 0.000 2.332 82 A HA 0.433 4.751 4.320 -0.003 0.000 0.258 82 A C -1.815 175.454 177.584 -0.524 0.000 1.087 82 A CA -1.355 50.393 52.037 -0.481 0.000 0.802 82 A CB -0.157 18.371 19.000 -0.787 0.000 1.042 82 A HN 0.581 nan 8.150 nan 0.000 0.489 83 P HA -0.184 nan 4.420 nan 0.000 0.215 83 P C 0.858 178.007 177.300 -0.252 0.000 1.157 83 P CA 1.825 64.732 63.100 -0.321 0.000 0.874 83 P CB -0.149 31.418 31.700 -0.222 0.000 0.790 84 F N -1.393 118.557 119.950 0.001 0.000 2.804 84 F HA 0.162 4.687 4.527 -0.003 0.000 0.303 84 F C 1.747 177.551 175.800 0.007 0.000 1.154 84 F CA 0.370 58.372 58.000 0.005 0.000 1.401 84 F CB -1.473 37.530 39.000 0.005 0.000 1.106 84 F HN -0.106 nan 8.300 nan 0.000 0.568 85 S N 0.082 115.809 115.700 0.045 0.000 2.461 85 S HA 0.090 4.558 4.470 -0.003 0.000 0.228 85 S C 0.698 175.343 174.600 0.075 0.000 1.005 85 S CA 0.357 58.615 58.200 0.098 0.000 0.942 85 S CB -0.975 62.220 63.200 -0.009 0.000 0.776 85 S HN 0.292 nan 8.310 nan 0.000 0.514 86 V N -1.951 117.992 119.914 0.049 0.000 3.158 86 V HA 0.540 4.658 4.120 -0.003 0.000 0.315 86 V C 1.194 177.316 176.094 0.047 0.000 1.148 86 V CA -0.869 61.456 62.300 0.040 0.000 1.042 86 V CB 1.443 33.279 31.823 0.021 0.000 1.101 86 V HN 0.151 nan 8.190 nan 0.000 0.448 87 E N 0.492 120.715 120.200 0.038 0.000 2.017 87 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 87 E C 0.708 177.330 176.600 0.036 0.000 0.997 87 E CA 1.576 57.999 56.400 0.038 0.000 0.804 87 E CB 0.168 29.887 29.700 0.032 0.000 0.757 87 E HN 0.851 nan 8.360 nan 0.000 0.448 88 E N 0.840 121.057 120.200 0.028 0.000 2.130 88 E HA 0.038 4.386 4.350 -0.003 0.000 0.284 88 E C -0.601 176.012 176.600 0.021 0.000 1.018 88 E CA -0.377 56.038 56.400 0.024 0.000 0.817 88 E CB 0.563 30.274 29.700 0.019 0.000 1.078 88 E HN 0.093 nan 8.360 nan 0.000 0.396 89 R N 4.833 125.348 120.500 0.024 0.000 2.549 89 R HA -0.093 4.245 4.340 -0.003 0.000 0.336 89 R C -0.064 176.234 176.300 -0.004 0.000 0.891 89 R CA 0.198 56.307 56.100 0.016 0.000 1.102 89 R CB 0.336 30.651 30.300 0.025 0.000 0.899 89 R HN 0.416 nan 8.270 nan 0.000 0.407 90 K N 3.265 123.652 120.400 -0.021 0.000 2.344 90 K HA -0.050 4.268 4.320 -0.003 0.000 0.260 90 K C -0.085 176.495 176.600 -0.035 0.000 0.988 90 K CA -0.067 56.204 56.287 -0.027 0.000 0.909 90 K CB 0.541 33.017 32.500 -0.040 0.000 0.968 90 K HN 0.627 nan 8.250 nan 0.000 0.505 91 R N 3.398 123.883 120.500 -0.026 0.000 2.295 91 R HA 0.281 4.619 4.340 -0.003 0.000 0.324 91 R C -2.255 174.025 176.300 -0.034 0.000 0.968 91 R CA -1.815 54.270 56.100 -0.026 0.000 0.837 91 R CB 0.947 31.238 30.300 -0.013 0.000 1.133 91 R HN 0.445 nan 8.270 nan 0.000 0.450 92 P HA 0.107 nan 4.420 nan 0.000 0.261 92 P C -0.406 176.875 177.300 -0.032 0.000 1.183 92 P CA 0.476 63.544 63.100 -0.054 0.000 0.761 92 P CB 0.749 32.415 31.700 -0.058 0.000 0.785 93 G N 3.507 112.292 108.800 -0.025 0.000 2.316 93 G HA2 0.145 4.103 3.960 -0.003 0.000 0.468 93 G HA3 0.145 4.103 3.960 -0.003 0.000 0.468 93 G C -3.450 171.457 174.900 0.012 0.000 1.523 93 G CA -1.084 44.011 45.100 -0.007 0.000 0.972 93 G HN 0.312 nan 8.290 nan 0.000 0.667 94 P HA 0.253 nan 4.420 nan 0.000 0.270 94 P C -0.106 177.217 177.300 0.040 0.000 1.242 94 P CA -0.137 62.992 63.100 0.047 0.000 0.768 94 P CB 0.826 32.556 31.700 0.050 0.000 0.820 95 D N 2.235 122.664 120.400 0.049 0.000 2.393 95 D HA 0.054 4.692 4.640 -0.003 0.000 0.246 95 D C 1.479 177.797 176.300 0.030 0.000 1.275 95 D CA -0.216 53.805 54.000 0.036 0.000 0.979 95 D CB 0.944 41.770 40.800 0.042 0.000 1.101 95 D HN 0.175 nan 8.370 nan 0.000 0.505 96 R N 0.693 121.203 120.500 0.016 0.000 2.075 96 R HA -0.082 4.256 4.340 -0.003 0.000 0.232 96 R C 2.169 178.468 176.300 -0.001 0.000 1.126 96 R CA 0.436 56.540 56.100 0.007 0.000 0.963 96 R CB -0.363 29.937 30.300 -0.001 0.000 0.858 96 R HN 0.463 nan 8.270 nan 0.000 0.435 97 R N 1.025 121.523 120.500 -0.003 0.000 2.133 97 R HA -0.145 4.193 4.340 -0.003 0.000 0.247 97 R C 1.959 178.241 176.300 -0.030 0.000 1.151 97 R CA 1.981 58.066 56.100 -0.024 0.000 0.971 97 R CB 0.021 30.314 30.300 -0.012 0.000 0.866 97 R HN 0.156 nan 8.270 nan 0.000 0.447 98 S N 0.747 116.467 115.700 0.034 0.000 2.335 98 S HA -0.068 4.400 4.470 -0.003 0.000 0.217 98 S C 1.957 176.597 174.600 0.067 0.000 1.032 98 S CA 0.869 59.126 58.200 0.096 0.000 0.985 98 S CB -0.192 63.105 63.200 0.163 0.000 0.896 98 S HN 0.195 nan 8.310 nan 0.000 0.445 99 I N 2.302 122.906 120.570 0.056 0.000 2.185 99 I HA -0.185 3.983 4.170 -0.003 0.000 0.246 99 I C 2.594 178.716 176.117 0.009 0.000 1.088 99 I CA 1.392 62.718 61.300 0.045 0.000 1.347 99 I CB -1.363 36.656 38.000 0.031 0.000 1.041 99 I HN 0.355 nan 8.210 nan 0.000 0.415 100 E N 1.172 121.359 120.200 -0.022 0.000 2.001 100 E HA -0.193 4.155 4.350 -0.003 0.000 0.195 100 E C 2.390 178.926 176.600 -0.107 0.000 1.002 100 E CA 1.358 57.722 56.400 -0.060 0.000 0.819 100 E CB -0.246 29.414 29.700 -0.066 0.000 0.769 100 E HN 0.427 nan 8.360 nan 0.000 0.454 101 I N 1.028 121.501 120.570 -0.162 0.000 2.236 101 I HA -0.312 3.856 4.170 -0.003 0.000 0.249 101 I C 2.511 178.491 176.117 -0.229 0.000 1.102 101 I CA 1.049 62.187 61.300 -0.270 0.000 1.365 101 I CB -0.243 37.439 38.000 -0.531 0.000 1.051 101 I HN 0.028 nan 8.210 nan 0.000 0.420 102 S N 0.053 115.701 115.700 -0.087 0.000 2.383 102 S HA -0.182 4.286 4.470 -0.003 0.000 0.227 102 S C 2.010 176.557 174.600 -0.088 0.000 1.026 102 S CA 1.090 59.292 58.200 0.003 0.000 0.981 102 S CB -0.137 63.179 63.200 0.193 0.000 0.818 102 S HN 0.387 nan 8.310 nan 0.000 0.472 103 K N 0.953 121.310 120.400 -0.072 0.000 2.057 103 K HA -0.015 4.303 4.320 -0.003 0.000 0.206 103 K C 2.121 178.647 176.600 -0.125 0.000 1.050 103 K CA 1.091 57.338 56.287 -0.067 0.000 0.935 103 K CB -0.383 32.088 32.500 -0.048 0.000 0.715 103 K HN 0.215 nan 8.250 nan 0.000 0.439 104 V N 0.619 120.434 119.914 -0.165 0.000 2.307 104 V HA -0.200 3.918 4.120 -0.003 0.000 0.245 104 V C 2.047 177.982 176.094 -0.264 0.000 1.045 104 V CA 2.129 64.314 62.300 -0.192 0.000 1.024 104 V CB -0.137 31.573 31.823 -0.188 0.000 0.651 104 V HN 0.360 nan 8.190 nan 0.000 0.449 105 S N -0.258 115.212 115.700 -0.384 0.000 2.370 105 S HA -0.260 4.208 4.470 -0.003 0.000 0.226 105 S C 1.943 176.278 174.600 -0.443 0.000 1.033 105 S CA 2.117 59.989 58.200 -0.548 0.000 1.011 105 S CB -0.426 62.177 63.200 -0.995 0.000 0.852 105 S HN 0.714 nan 8.310 nan 0.000 0.457 106 K N 1.287 121.459 120.400 -0.380 0.000 2.147 106 K HA -0.137 4.182 4.320 -0.003 0.000 0.205 106 K C 1.722 178.329 176.600 0.011 0.000 1.049 106 K CA 1.556 57.826 56.287 -0.029 0.000 0.936 106 K CB -0.146 32.371 32.500 0.030 0.000 0.722 106 K HN 0.362 nan 8.250 nan 0.000 0.446 107 E N 0.263 120.412 120.200 -0.085 0.000 2.150 107 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 107 E C 1.957 178.495 176.600 -0.103 0.000 0.985 107 E CA 0.825 57.182 56.400 -0.073 0.000 0.814 107 E CB -0.102 29.541 29.700 -0.095 0.000 0.752 107 E HN 0.481 nan 8.360 nan 0.000 0.466 108 A N 1.084 123.778 122.820 -0.210 0.000 1.842 108 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 108 A C 1.917 179.342 177.584 -0.266 0.000 1.206 108 A CA 1.570 53.400 52.037 -0.346 0.000 0.630 108 A CB -1.141 17.459 19.000 -0.668 0.000 0.839 108 A HN 0.264 nan 8.150 nan 0.000 0.447 109 F N 0.255 120.194 119.950 -0.019 0.000 2.333 109 F HA -0.116 4.409 4.527 -0.003 0.000 0.300 109 F C 2.413 178.221 175.800 0.014 0.000 1.083 109 F CA 1.295 59.304 58.000 0.015 0.000 1.395 109 F CB -0.231 38.796 39.000 0.045 0.000 1.056 109 F HN 0.338 nan 8.300 nan 0.000 0.529 110 E N 0.353 120.637 120.200 0.140 0.000 2.110 110 E HA -0.200 4.148 4.350 -0.003 0.000 0.193 110 E C 2.433 179.068 176.600 0.057 0.000 0.988 110 E CA 0.932 57.384 56.400 0.087 0.000 0.804 110 E CB -0.256 29.473 29.700 0.048 0.000 0.745 110 E HN 0.422 nan 8.360 nan 0.000 0.458 111 A N 0.617 123.452 122.820 0.024 0.000 1.969 111 A HA -0.088 4.230 4.320 -0.003 0.000 0.218 111 A C 2.291 179.896 177.584 0.035 0.000 1.169 111 A CA 1.044 53.087 52.037 0.011 0.000 0.635 111 A CB 0.010 18.994 19.000 -0.026 0.000 0.810 111 A HN 0.111 nan 8.150 nan 0.000 0.445 112 V N -0.312 119.641 119.914 0.065 0.000 2.908 112 V HA 0.166 4.285 4.120 -0.003 0.000 0.240 112 V C 1.092 177.257 176.094 0.119 0.000 1.117 112 V CA -0.011 62.343 62.300 0.090 0.000 1.133 112 V CB -0.237 31.651 31.823 0.107 0.000 0.857 112 V HN 0.410 nan 8.190 nan 0.000 0.478 113 I N 0.984 121.644 120.570 0.151 0.000 2.892 113 I HA -0.026 4.142 4.170 -0.003 0.000 0.287 113 I C 0.441 176.628 176.117 0.117 0.000 1.205 113 I CA 0.753 62.136 61.300 0.139 0.000 1.409 113 I CB 0.445 38.527 38.000 0.136 0.000 1.367 113 I HN 0.192 nan 8.210 nan 0.000 0.597 114 M N 5.803 125.481 119.600 0.128 0.000 3.512 114 M HA 0.127 4.605 4.480 -0.003 0.000 0.231 114 M C 1.097 177.480 176.300 0.137 0.000 1.345 114 M CA -0.236 55.127 55.300 0.106 0.000 1.504 114 M CB -0.049 32.601 32.600 0.083 0.000 1.074 114 M HN 0.498 nan 8.290 nan 0.000 0.615 115 K N -0.173 120.305 120.400 0.130 0.000 2.280 115 K HA -0.152 4.166 4.320 -0.003 0.000 0.202 115 K C 0.849 177.511 176.600 0.102 0.000 1.047 115 K CA 1.346 57.727 56.287 0.155 0.000 0.942 115 K CB -0.275 32.290 32.500 0.110 0.000 0.739 115 K HN 0.492 nan 8.250 nan 0.000 0.457 116 E N 1.601 121.823 120.200 0.038 0.000 2.401 116 E HA -0.101 4.248 4.350 -0.003 0.000 0.199 116 E C 1.610 178.158 176.600 -0.088 0.000 1.023 116 E CA 0.703 57.097 56.400 -0.010 0.000 0.859 116 E CB -0.323 29.368 29.700 -0.014 0.000 0.780 116 E HN 0.290 nan 8.360 nan 0.000 0.523 117 L N -0.561 120.556 121.223 -0.176 0.000 2.492 117 L HA 0.131 4.469 4.340 -0.003 0.000 0.223 117 L C 0.198 176.578 176.870 -0.818 0.000 1.132 117 L CA 0.315 54.839 54.840 -0.527 0.000 0.850 117 L CB 0.203 41.825 42.059 -0.728 0.000 0.966 117 L HN 0.119 nan 8.230 nan 0.000 0.454 118 F N 0.085 120.039 119.950 0.007 0.000 2.593 118 F HA 0.313 4.838 4.527 -0.003 0.000 0.336 118 F C -2.156 173.645 175.800 0.003 0.000 1.491 118 F CA -2.092 55.910 58.000 0.004 0.000 1.114 118 F CB 0.397 39.397 39.000 0.001 0.000 1.468 118 F HN -0.162 nan 8.300 nan 0.000 0.579 119 P HA -0.006 nan 4.420 nan 0.000 0.269 119 P C 0.048 177.394 177.300 0.077 0.000 1.217 119 P CA 0.011 63.154 63.100 0.071 0.000 0.783 119 P CB 0.543 32.263 31.700 0.034 0.000 0.898 120 R N -1.152 119.381 120.500 0.055 0.000 3.405 120 R HA -0.129 4.209 4.340 -0.003 0.000 0.258 120 R C -0.454 175.869 176.300 0.039 0.000 1.030 120 R CA 0.457 56.583 56.100 0.044 0.000 0.691 120 R CB -2.960 27.366 30.300 0.042 0.000 1.093 120 R HN 0.391 nan 8.270 nan 0.000 0.448 121 S N -1.110 114.617 115.700 0.044 0.000 2.661 121 S HA 0.879 5.347 4.470 -0.003 0.000 0.285 121 S C -0.991 173.609 174.600 -0.000 0.000 1.138 121 S CA -0.154 58.059 58.200 0.021 0.000 0.855 121 S CB 2.135 65.364 63.200 0.048 0.000 1.136 121 S HN 0.562 nan 8.310 nan 0.000 0.484 122 A N 1.580 124.380 122.820 -0.033 0.000 2.350 122 A HA 0.850 5.168 4.320 -0.003 0.000 0.324 122 A C -1.157 176.385 177.584 -0.069 0.000 1.118 122 A CA -0.558 51.455 52.037 -0.040 0.000 0.783 122 A CB 0.529 19.507 19.000 -0.038 0.000 1.236 122 A HN 0.708 nan 8.150 nan 0.000 0.457 123 I N 2.271 122.796 120.570 -0.075 0.000 2.410 123 I HA 0.285 4.453 4.170 -0.003 0.000 0.286 123 I C -1.173 174.866 176.117 -0.130 0.000 1.009 123 I CA -0.564 60.669 61.300 -0.113 0.000 1.111 123 I CB 1.850 39.776 38.000 -0.122 0.000 1.262 123 I HN 0.522 nan 8.210 nan 0.000 0.443 124 D N 7.800 128.106 120.400 -0.155 0.000 2.278 124 D HA 0.566 5.204 4.640 -0.003 0.000 0.245 124 D C -0.387 175.609 176.300 -0.506 0.000 1.052 124 D CA -0.118 53.688 54.000 -0.322 0.000 0.834 124 D CB 2.668 43.318 40.800 -0.250 0.000 1.194 124 D HN 0.290 nan 8.370 nan 0.000 0.481 125 I N 2.179 122.323 120.570 -0.711 0.000 2.418 125 I HA 0.400 4.568 4.170 -0.003 0.000 0.287 125 I C -0.682 174.891 176.117 -0.907 0.000 1.008 125 I CA -0.752 60.140 61.300 -0.679 0.000 1.104 125 I CB 1.026 38.714 38.000 -0.519 0.000 1.264 125 I HN 0.081 nan 8.210 nan 0.000 0.438 126 F N 5.087 124.931 119.950 -0.177 0.000 2.540 126 F HA 0.697 5.223 4.527 -0.002 0.000 0.317 126 F C -0.312 175.363 175.800 -0.209 0.000 1.104 126 F CA -1.125 56.775 58.000 -0.167 0.000 0.913 126 F CB 2.277 41.274 39.000 -0.006 0.000 1.170 126 F HN -0.008 nan 8.300 nan 0.000 0.450 127 V N 1.840 121.718 119.914 -0.060 0.000 2.612 127 V HA 0.359 4.477 4.120 -0.003 0.000 0.301 127 V C -0.842 175.192 176.094 -0.100 0.000 1.059 127 V CA -0.717 61.531 62.300 -0.086 0.000 0.886 127 V CB 1.722 33.476 31.823 -0.116 0.000 1.007 127 V HN 0.633 nan 8.190 nan 0.000 0.426 128 E N 2.583 122.741 120.200 -0.070 0.000 2.231 128 E HA 0.564 4.912 4.350 -0.003 0.000 0.277 128 E C -0.515 176.010 176.600 -0.124 0.000 0.999 128 E CA -0.378 55.957 56.400 -0.107 0.000 0.827 128 E CB 1.944 31.624 29.700 -0.035 0.000 1.101 128 E HN 0.684 nan 8.360 nan 0.000 0.393 129 V N 4.617 124.416 119.914 -0.191 0.000 2.350 129 V HA 0.304 4.422 4.120 -0.003 0.000 0.276 129 V C 0.390 176.468 176.094 -0.028 0.000 1.028 129 V CA -0.193 62.038 62.300 -0.115 0.000 0.860 129 V CB 0.672 32.406 31.823 -0.148 0.000 0.990 129 V HN 0.819 nan 8.190 nan 0.000 0.453 130 L N 3.113 124.378 121.223 0.070 0.000 2.270 130 L HA 0.327 4.665 4.340 -0.003 0.000 0.210 130 L C 1.208 178.219 176.870 0.235 0.000 1.104 130 L CA 0.728 55.698 54.840 0.217 0.000 0.804 130 L CB 0.018 42.226 42.059 0.249 0.000 0.937 130 L HN 0.822 nan 8.230 nan 0.000 0.450 131 Q N -0.248 119.629 119.800 0.129 0.000 2.284 131 Q HA 0.626 4.964 4.340 -0.003 0.000 0.269 131 Q C -1.696 174.342 176.000 0.064 0.000 1.026 131 Q CA -0.411 55.459 55.803 0.112 0.000 0.831 131 Q CB 2.736 31.535 28.738 0.103 0.000 1.322 131 Q HN 0.121 nan 8.270 nan 0.000 0.419 132 A N 3.046 125.901 122.820 0.058 0.000 2.342 132 A HA 0.727 5.045 4.320 -0.003 0.000 0.323 132 A C -1.302 176.309 177.584 0.045 0.000 1.125 132 A CA -0.334 51.732 52.037 0.048 0.000 0.785 132 A CB 1.631 20.659 19.000 0.046 0.000 1.221 132 A HN 0.830 nan 8.150 nan 0.000 0.463 133 D N 0.232 120.658 120.400 0.043 0.000 2.732 133 D HA 0.638 5.277 4.640 -0.003 0.000 0.292 133 D C 0.109 176.427 176.300 0.031 0.000 1.135 133 D CA 0.168 54.188 54.000 0.033 0.000 1.071 133 D CB 1.582 42.401 40.800 0.031 0.000 1.457 133 D HN 0.839 nan 8.370 nan 0.000 0.547 134 A N -0.568 122.264 122.820 0.019 0.000 2.567 134 A HA 0.460 4.779 4.320 -0.003 0.000 0.240 134 A C 1.225 178.825 177.584 0.028 0.000 1.053 134 A CA 1.129 53.175 52.037 0.014 0.000 0.755 134 A CB -0.840 18.163 19.000 0.005 0.000 0.978 134 A HN 1.241 nan 8.150 nan 0.000 0.507 135 G N 1.312 110.132 108.800 0.032 0.000 2.195 135 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.224 135 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.224 135 G C 1.487 176.426 174.900 0.065 0.000 0.990 135 G CA 0.933 46.058 45.100 0.041 0.000 0.639 135 G HN 2.087 nan 8.290 nan 0.000 0.514 136 S N 0.710 116.462 115.700 0.087 0.000 2.393 136 S HA -0.309 4.159 4.470 -0.003 0.000 0.234 136 S C 2.021 176.744 174.600 0.205 0.000 1.064 136 S CA 1.973 60.256 58.200 0.138 0.000 1.088 136 S CB -0.557 62.747 63.200 0.174 0.000 0.939 136 S HN 0.695 nan 8.310 nan 0.000 0.448 137 R N 0.480 121.082 120.500 0.172 0.000 2.200 137 R HA -0.089 4.249 4.340 -0.003 0.000 0.234 137 R C 2.190 178.548 176.300 0.097 0.000 1.127 137 R CA 1.670 57.835 56.100 0.107 0.000 0.989 137 R CB -0.595 29.660 30.300 -0.076 0.000 0.869 137 R HN 0.599 nan 8.270 nan 0.000 0.459 138 T N -1.010 113.594 114.554 0.084 0.000 3.033 138 T HA 0.182 4.531 4.350 -0.003 0.000 0.248 138 T C 1.524 176.281 174.700 0.095 0.000 1.040 138 T CA 0.687 62.829 62.100 0.070 0.000 1.133 138 T CB 0.105 69.005 68.868 0.053 0.000 0.895 138 T HN 0.389 nan 8.240 nan 0.000 0.465 139 A N 0.316 123.191 122.820 0.093 0.000 1.902 139 A HA -0.087 4.231 4.320 -0.003 0.000 0.217 139 A C 2.648 180.294 177.584 0.104 0.000 1.181 139 A CA 1.657 53.739 52.037 0.074 0.000 0.623 139 A CB -1.320 17.706 19.000 0.043 0.000 0.818 139 A HN 0.659 nan 8.150 nan 0.000 0.443 140 C N -1.344 118.058 119.300 0.170 0.000 2.413 140 C HA -0.071 4.387 4.460 -0.003 0.000 0.277 140 C C 2.617 177.782 174.990 0.290 0.000 1.265 140 C CA 1.184 60.344 59.018 0.237 0.000 1.752 140 C CB -1.452 26.538 27.740 0.416 0.000 1.998 140 C HN 0.609 nan 8.230 nan 0.000 0.489 141 L N 1.094 122.484 121.223 0.278 0.000 2.072 141 L HA -0.082 4.257 4.340 -0.003 0.000 0.205 141 L C 2.338 179.388 176.870 0.300 0.000 1.079 141 L CA 1.579 56.618 54.840 0.331 0.000 0.752 141 L CB -0.706 41.444 42.059 0.152 0.000 0.906 141 L HN 0.353 nan 8.230 nan 0.000 0.436 142 N N -0.134 118.677 118.700 0.186 0.000 2.069 142 N HA -0.190 4.548 4.740 -0.003 0.000 0.191 142 N C 1.872 177.461 175.510 0.132 0.000 1.031 142 N CA 1.602 54.742 53.050 0.149 0.000 0.852 142 N CB -0.450 38.096 38.487 0.099 0.000 1.018 142 N HN 0.373 nan 8.380 nan 0.000 0.423 143 A N 1.268 124.148 122.820 0.101 0.000 1.873 143 A HA -0.084 4.234 4.320 -0.003 0.000 0.218 143 A C 2.387 180.004 177.584 0.055 0.000 1.193 143 A CA 2.399 54.468 52.037 0.054 0.000 0.629 143 A CB -1.045 17.969 19.000 0.024 0.000 0.826 143 A HN 0.350 nan 8.150 nan 0.000 0.447 144 A N -1.277 121.602 122.820 0.099 0.000 2.019 144 A HA -0.065 4.254 4.320 -0.003 0.000 0.219 144 A C 2.420 179.983 177.584 -0.034 0.000 1.164 144 A CA 2.074 54.107 52.037 -0.007 0.000 0.644 144 A CB -0.769 18.254 19.000 0.038 0.000 0.805 144 A HN 0.525 nan 8.150 nan 0.000 0.449 145 S N -0.783 115.026 115.700 0.181 0.000 2.387 145 S HA -0.085 4.383 4.470 -0.003 0.000 0.226 145 S C 1.846 176.501 174.600 0.092 0.000 1.026 145 S CA 1.395 59.733 58.200 0.231 0.000 0.972 145 S CB -0.340 63.062 63.200 0.337 0.000 0.814 145 S HN 0.328 nan 8.310 nan 0.000 0.477 146 V N 1.954 121.903 119.914 0.058 0.000 2.379 146 V HA -0.036 4.082 4.120 -0.003 0.000 0.245 146 V C 2.788 178.872 176.094 -0.016 0.000 1.044 146 V CA 1.531 63.843 62.300 0.021 0.000 1.036 146 V CB -1.296 30.536 31.823 0.015 0.000 0.664 146 V HN 0.548 nan 8.190 nan 0.000 0.453 147 A N -0.139 122.653 122.820 -0.047 0.000 1.933 147 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 147 A C 2.260 179.773 177.584 -0.119 0.000 1.175 147 A CA 1.693 53.672 52.037 -0.096 0.000 0.628 147 A CB -0.526 18.393 19.000 -0.135 0.000 0.814 147 A HN 0.486 nan 8.150 nan 0.000 0.444 148 L N -0.644 120.505 121.223 -0.124 0.000 2.017 148 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 148 L C 2.571 179.407 176.870 -0.057 0.000 1.073 148 L CA 1.309 56.074 54.840 -0.126 0.000 0.745 148 L CB -0.456 41.515 42.059 -0.146 0.000 0.894 148 L HN 0.277 nan 8.230 nan 0.000 0.432 149 V N -0.420 119.485 119.914 -0.015 0.000 2.358 149 V HA -0.294 3.824 4.120 -0.003 0.000 0.246 149 V C 2.229 178.319 176.094 -0.006 0.000 1.047 149 V CA 1.929 64.235 62.300 0.010 0.000 1.035 149 V CB -0.500 31.341 31.823 0.030 0.000 0.658 149 V HN 0.476 nan 8.190 nan 0.000 0.452 150 D N 0.870 121.257 120.400 -0.022 0.000 2.116 150 D HA -0.193 4.446 4.640 -0.003 0.000 0.193 150 D C 2.015 178.285 176.300 -0.049 0.000 0.998 150 D CA 1.819 55.801 54.000 -0.030 0.000 0.836 150 D CB -0.157 40.616 40.800 -0.044 0.000 0.951 150 D HN 0.400 nan 8.370 nan 0.000 0.449 151 A N -0.824 121.949 122.820 -0.079 0.000 2.209 151 A HA 0.304 4.622 4.320 -0.003 0.000 0.212 151 A C 1.836 179.378 177.584 -0.070 0.000 1.158 151 A CA 1.384 53.361 52.037 -0.100 0.000 0.742 151 A CB -0.680 18.230 19.000 -0.150 0.000 0.790 151 A HN 0.514 nan 8.150 nan 0.000 0.472 152 G N -0.684 108.095 108.800 -0.036 0.000 2.179 152 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.257 152 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.257 152 G C 0.442 175.344 174.900 0.004 0.000 1.010 152 G CA 0.661 45.759 45.100 -0.003 0.000 0.736 152 G HN 1.858 nan 8.290 nan 0.000 0.513 153 V N -1.401 118.497 119.914 -0.026 0.000 2.529 153 V HA 0.580 4.698 4.120 -0.003 0.000 0.292 153 V C -1.287 174.854 176.094 0.079 0.000 1.028 153 V CA -2.019 60.279 62.300 -0.005 0.000 1.074 153 V CB 0.738 32.521 31.823 -0.067 0.000 0.958 153 V HN 0.096 nan 8.190 nan 0.000 0.481 154 P HA 0.267 nan 4.420 nan 0.000 0.261 154 P C -0.376 177.000 177.300 0.127 0.000 1.183 154 P CA 0.644 63.833 63.100 0.147 0.000 0.761 154 P CB 0.337 32.149 31.700 0.187 0.000 0.785 155 M N 2.353 122.014 119.600 0.102 0.000 2.691 155 M HA 0.338 4.817 4.480 -0.003 0.000 0.293 155 M C 1.175 177.526 176.300 0.085 0.000 1.259 155 M CA -0.687 54.675 55.300 0.103 0.000 0.827 155 M CB 2.232 34.903 32.600 0.117 0.000 1.753 155 M HN 0.075 nan 8.290 nan 0.000 0.465 156 K N -0.077 120.371 120.400 0.080 0.000 2.305 156 K HA 0.299 4.617 4.320 -0.003 0.000 0.199 156 K C 0.585 177.222 176.600 0.062 0.000 1.047 156 K CA 0.551 56.875 56.287 0.061 0.000 0.976 156 K CB 0.430 32.961 32.500 0.051 0.000 0.765 156 K HN 0.808 nan 8.250 nan 0.000 0.474 157 G N -0.556 108.293 108.800 0.082 0.000 2.356 157 G HA2 0.212 4.170 3.960 -0.003 0.000 0.281 157 G HA3 0.212 4.170 3.960 -0.003 0.000 0.281 157 G C -1.650 173.326 174.900 0.126 0.000 1.246 157 G CA -0.827 44.327 45.100 0.090 0.000 0.889 157 G HN -0.208 nan 8.290 nan 0.000 0.486 158 M N 0.540 120.229 119.600 0.147 0.000 2.537 158 M HA 0.589 5.067 4.480 -0.003 0.000 0.324 158 M C -0.501 175.898 176.300 0.166 0.000 1.187 158 M CA -0.659 54.762 55.300 0.201 0.000 0.993 158 M CB 1.445 34.248 32.600 0.338 0.000 1.666 158 M HN 0.373 nan 8.290 nan 0.000 0.461 159 I N 2.110 122.788 120.570 0.180 0.000 2.378 159 I HA 0.391 4.559 4.170 -0.003 0.000 0.291 159 I C -0.501 175.706 176.117 0.150 0.000 0.992 159 I CA -0.303 61.060 61.300 0.105 0.000 1.154 159 I CB 1.923 39.904 38.000 -0.032 0.000 1.315 159 I HN 0.623 nan 8.210 nan 0.000 0.448 160 T N 2.145 116.791 114.554 0.155 0.000 2.912 160 T HA 0.481 4.830 4.350 -0.003 0.000 0.299 160 T C -0.584 174.226 174.700 0.183 0.000 1.052 160 T CA -0.855 61.355 62.100 0.184 0.000 0.996 160 T CB 2.050 71.058 68.868 0.233 0.000 1.070 160 T HN 0.509 nan 8.240 nan 0.000 0.465 161 S N 1.423 117.213 115.700 0.150 0.000 2.571 161 S HA 0.778 5.246 4.470 -0.003 0.000 0.284 161 S C -1.207 173.476 174.600 0.139 0.000 1.128 161 S CA -0.585 57.686 58.200 0.119 0.000 0.970 161 S CB 0.915 64.143 63.200 0.046 0.000 1.039 161 S HN 0.818 nan 8.310 nan 0.000 0.485 162 V N 1.965 121.988 119.914 0.181 0.000 2.971 162 V HA 0.897 5.015 4.120 -0.003 0.000 0.309 162 V C 0.060 176.271 176.094 0.195 0.000 1.130 162 V CA -1.005 61.396 62.300 0.168 0.000 0.964 162 V CB 1.481 33.407 31.823 0.170 0.000 1.029 162 V HN 1.159 nan 8.190 nan 0.000 0.427 163 A N 2.498 125.400 122.820 0.136 0.000 2.279 163 A HA 0.714 5.032 4.320 -0.003 0.000 0.306 163 A C -0.353 177.323 177.584 0.155 0.000 1.300 163 A CA -0.401 51.712 52.037 0.126 0.000 0.925 163 A CB 0.509 19.547 19.000 0.063 0.000 1.152 163 A HN 0.877 nan 8.150 nan 0.000 0.544 164 V N 3.897 123.952 119.914 0.236 0.000 2.406 164 V HA 0.522 4.640 4.120 -0.003 0.000 0.272 164 V C 1.133 177.312 176.094 0.142 0.000 1.043 164 V CA 0.574 62.995 62.300 0.202 0.000 0.915 164 V CB 0.859 32.850 31.823 0.280 0.000 0.988 164 V HN 1.070 nan 8.190 nan 0.000 0.466 165 G N 4.036 112.899 108.800 0.104 0.000 2.782 165 G HA2 0.711 4.669 3.960 -0.003 0.000 0.201 165 G HA3 0.711 4.669 3.960 -0.003 0.000 0.201 165 G C -0.561 174.388 174.900 0.082 0.000 1.374 165 G CA -0.572 44.574 45.100 0.076 0.000 1.039 165 G HN 0.699 nan 8.290 nan 0.000 0.576 166 K N -1.500 118.941 120.400 0.068 0.000 2.578 166 K HA 0.532 4.850 4.320 -0.003 0.000 0.263 166 K C -1.713 174.924 176.600 0.062 0.000 0.973 166 K CA -0.595 55.733 56.287 0.068 0.000 0.909 166 K CB 1.186 33.722 32.500 0.059 0.000 1.326 166 K HN 0.895 nan 8.250 nan 0.000 0.440 167 A N 3.256 126.115 122.820 0.065 0.000 2.386 167 A HA 0.557 4.875 4.320 -0.003 0.000 0.311 167 A C -0.799 176.817 177.584 0.052 0.000 1.068 167 A CA -0.401 51.675 52.037 0.066 0.000 0.743 167 A CB 0.889 19.934 19.000 0.075 0.000 1.258 167 A HN 0.875 nan 8.150 nan 0.000 0.429 168 D N 1.444 121.874 120.400 0.049 0.000 2.894 168 D HA -0.181 4.457 4.640 -0.003 0.000 0.216 168 D C 1.378 177.691 176.300 0.023 0.000 1.245 168 D CA 2.622 56.642 54.000 0.033 0.000 0.728 168 D CB -1.048 39.769 40.800 0.029 0.000 0.924 168 D HN 1.834 nan 8.370 nan 0.000 0.395 169 G N 0.327 109.141 108.800 0.024 0.000 2.302 169 G HA2 -0.404 3.554 3.960 -0.003 0.000 0.263 169 G HA3 -0.404 3.554 3.960 -0.003 0.000 0.263 169 G C 0.362 175.268 174.900 0.010 0.000 0.995 169 G CA 0.892 46.000 45.100 0.014 0.000 0.622 169 G HN 0.637 nan 8.290 nan 0.000 0.538 170 Q N 0.113 119.921 119.800 0.013 0.000 2.230 170 Q HA 0.691 5.029 4.340 -0.003 0.000 0.253 170 Q C 0.717 176.746 176.000 0.048 0.000 0.919 170 Q CA -0.881 54.927 55.803 0.007 0.000 0.908 170 Q CB 0.765 29.491 28.738 -0.020 0.000 1.245 170 Q HN 0.397 nan 8.270 nan 0.000 0.437 171 L N 2.680 123.941 121.223 0.063 0.000 2.473 171 L HA 0.326 4.664 4.340 -0.003 0.000 0.268 171 L C -0.069 176.901 176.870 0.167 0.000 1.215 171 L CA -0.361 54.547 54.840 0.112 0.000 0.823 171 L CB 0.474 42.611 42.059 0.129 0.000 1.099 171 L HN 0.504 nan 8.230 nan 0.000 0.483 172 V N -0.001 120.005 119.914 0.152 0.000 3.147 172 V HA 0.521 4.639 4.120 -0.003 0.000 0.306 172 V C -0.972 175.187 176.094 0.108 0.000 1.209 172 V CA -1.047 61.344 62.300 0.153 0.000 1.023 172 V CB 2.033 33.928 31.823 0.121 0.000 1.059 172 V HN 0.479 nan 8.190 nan 0.000 0.435 173 L N 2.446 123.708 121.223 0.065 0.000 2.325 173 L HA 0.695 5.033 4.340 -0.003 0.000 0.279 173 L C 0.350 177.245 176.870 0.042 0.000 1.054 173 L CA 0.917 55.779 54.840 0.037 0.000 0.804 173 L CB 0.535 42.579 42.059 -0.026 0.000 1.200 173 L HN 1.102 nan 8.230 nan 0.000 0.436 174 D N 3.036 123.469 120.400 0.055 0.000 2.803 174 D HA -0.148 4.491 4.640 -0.003 0.000 0.233 174 D C -2.283 174.043 176.300 0.044 0.000 1.182 174 D CA 0.059 54.089 54.000 0.049 0.000 0.726 174 D CB -0.378 40.443 40.800 0.036 0.000 0.987 174 D HN 0.255 nan 8.370 nan 0.000 0.412 175 P HA 0.040 nan 4.420 nan 0.000 0.266 175 P C 0.432 177.751 177.300 0.031 0.000 1.193 175 P CA 0.159 63.284 63.100 0.042 0.000 0.770 175 P CB 0.477 32.200 31.700 0.037 0.000 0.836 176 M N 2.018 121.636 119.600 0.031 0.000 2.527 176 M HA 0.378 4.856 4.480 -0.003 0.000 0.283 176 M C 1.464 177.769 176.300 0.009 0.000 1.188 176 M CA -0.564 54.750 55.300 0.024 0.000 0.941 176 M CB 1.016 33.636 32.600 0.033 0.000 1.498 176 M HN 0.087 nan 8.290 nan 0.000 0.510 177 K N 0.657 121.059 120.400 0.002 0.000 1.980 177 K HA -0.240 4.078 4.320 -0.003 0.000 0.223 177 K C 1.503 178.061 176.600 -0.070 0.000 1.052 177 K CA 3.041 59.310 56.287 -0.030 0.000 0.974 177 K CB -0.286 32.204 32.500 -0.018 0.000 0.734 177 K HN 0.833 nan 8.250 nan 0.000 0.447 178 E N 0.713 120.900 120.200 -0.022 0.000 2.136 178 E HA -0.226 4.122 4.350 -0.003 0.000 0.202 178 E C 1.850 178.448 176.600 -0.002 0.000 1.019 178 E CA 2.131 58.535 56.400 0.007 0.000 0.819 178 E CB -0.113 29.702 29.700 0.191 0.000 0.739 178 E HN 0.493 nan 8.360 nan 0.000 0.458 179 E N 0.176 120.394 120.200 0.031 0.000 2.204 179 E HA -0.168 4.180 4.350 -0.003 0.000 0.194 179 E C 1.281 177.873 176.600 -0.012 0.000 0.989 179 E CA 0.981 57.407 56.400 0.043 0.000 0.824 179 E CB -0.008 29.723 29.700 0.051 0.000 0.756 179 E HN 0.258 nan 8.360 nan 0.000 0.477 180 D N 0.459 120.819 120.400 -0.068 0.000 2.183 180 D HA -0.044 4.594 4.640 -0.003 0.000 0.205 180 D C 1.394 177.581 176.300 -0.187 0.000 0.962 180 D CA 0.739 54.683 54.000 -0.093 0.000 0.849 180 D CB -0.122 40.630 40.800 -0.080 0.000 0.978 180 D HN 0.035 nan 8.370 nan 0.000 0.488 181 N N -0.903 117.567 118.700 -0.383 0.000 2.457 181 N HA 0.020 4.758 4.740 -0.003 0.000 0.180 181 N C 0.131 175.095 175.510 -0.910 0.000 1.050 181 N CA 0.506 53.114 53.050 -0.737 0.000 0.906 181 N CB 0.202 38.030 38.487 -1.099 0.000 0.968 181 N HN 0.162 nan 8.380 nan 0.000 0.445 182 F N -1.747 118.212 119.950 0.016 0.000 2.802 182 F HA 0.425 4.950 4.527 -0.003 0.000 0.346 182 F C 0.945 176.754 175.800 0.016 0.000 1.229 182 F CA -0.955 57.053 58.000 0.014 0.000 1.142 182 F CB 0.332 39.340 39.000 0.015 0.000 1.146 182 F HN -0.174 nan 8.300 nan 0.000 0.510 183 G N 0.295 109.151 108.800 0.094 0.000 2.511 183 G HA2 0.537 4.496 3.960 -0.003 0.000 0.316 183 G HA3 0.537 4.496 3.960 -0.003 0.000 0.316 183 G C -0.242 174.691 174.900 0.055 0.000 1.210 183 G CA -0.341 44.803 45.100 0.074 0.000 0.969 183 G HN 0.226 nan 8.290 nan 0.000 0.492 184 E N -0.608 119.621 120.200 0.048 0.000 2.939 184 E HA 0.572 4.920 4.350 -0.003 0.000 0.215 184 E C 0.107 176.723 176.600 0.027 0.000 1.025 184 E CA 0.157 56.578 56.400 0.036 0.000 1.259 184 E CB 1.039 30.761 29.700 0.037 0.000 1.228 184 E HN 0.775 nan 8.360 nan 0.000 0.443 185 A N 0.931 123.764 122.820 0.022 0.000 2.517 185 A HA 0.551 4.869 4.320 -0.003 0.000 0.296 185 A C -1.933 175.656 177.584 0.008 0.000 0.983 185 A CA -0.912 51.134 52.037 0.015 0.000 0.634 185 A CB 1.191 20.209 19.000 0.029 0.000 1.341 185 A HN 0.088 nan 8.150 nan 0.000 0.438 186 D N 0.053 120.449 120.400 -0.006 0.000 2.369 186 D HA 0.433 5.071 4.640 -0.003 0.000 0.212 186 D C -1.195 175.075 176.300 -0.050 0.000 1.326 186 D CA 0.093 54.084 54.000 -0.016 0.000 0.933 186 D CB 0.699 41.483 40.800 -0.028 0.000 1.516 186 D HN 0.700 nan 8.370 nan 0.000 0.557 187 M N 4.687 124.261 119.600 -0.043 0.000 1.980 187 M HA 0.438 4.916 4.480 -0.003 0.000 0.282 187 M C -2.747 173.430 176.300 -0.205 0.000 0.878 187 M CA -1.742 53.465 55.300 -0.155 0.000 0.900 187 M CB 2.002 34.538 32.600 -0.107 0.000 1.577 187 M HN 0.007 nan 8.290 nan 0.000 0.396 188 P HA 0.223 nan 4.420 nan 0.000 0.276 188 P C -1.269 175.806 177.300 -0.374 0.000 1.264 188 P CA 0.380 63.368 63.100 -0.186 0.000 0.769 188 P CB 0.175 31.779 31.700 -0.160 0.000 0.840 189 F N 2.238 122.107 119.950 -0.134 0.000 2.461 189 F HA 0.793 5.318 4.527 -0.003 0.000 0.337 189 F C 0.574 176.155 175.800 -0.364 0.000 1.079 189 F CA -0.564 57.249 58.000 -0.311 0.000 1.032 189 F CB 1.153 39.942 39.000 -0.351 0.000 1.327 189 F HN 0.182 nan 8.300 nan 0.000 0.491 190 A N 1.075 123.640 122.820 -0.425 0.000 2.518 190 A HA 0.628 4.946 4.320 -0.003 0.000 0.295 190 A C -1.861 175.427 177.584 -0.494 0.000 1.052 190 A CA -0.586 51.259 52.037 -0.320 0.000 0.824 190 A CB -0.056 18.814 19.000 -0.217 0.000 1.325 190 A HN 0.476 nan 8.150 nan 0.000 0.394 191 F N 1.289 121.243 119.950 0.006 0.000 2.507 191 F HA 0.678 5.203 4.527 -0.003 0.000 0.327 191 F C 0.217 175.997 175.800 -0.033 0.000 1.068 191 F CA -1.122 56.868 58.000 -0.017 0.000 0.965 191 F CB 1.639 40.620 39.000 -0.033 0.000 1.192 191 F HN 0.480 nan 8.300 nan 0.000 0.476 192 L N 4.410 125.721 121.223 0.146 0.000 2.315 192 L HA 0.393 4.731 4.340 -0.003 0.000 0.283 192 L C -0.715 176.188 176.870 0.054 0.000 1.089 192 L CA -0.116 54.769 54.840 0.076 0.000 0.833 192 L CB -0.355 41.731 42.059 0.045 0.000 1.170 192 L HN 0.273 nan 8.230 nan 0.000 0.442 193 I N 6.133 126.706 120.570 0.005 0.000 2.321 193 I HA 0.442 4.610 4.170 -0.003 0.000 0.291 193 I C 0.123 176.176 176.117 -0.107 0.000 0.998 193 I CA -0.229 60.987 61.300 -0.141 0.000 1.227 193 I CB 0.736 38.496 38.000 -0.399 0.000 1.368 193 I HN 0.693 nan 8.210 nan 0.000 0.466 194 R N 5.250 125.690 120.500 -0.101 0.000 2.575 194 R HA 0.250 4.588 4.340 -0.003 0.000 0.293 194 R C -0.193 176.062 176.300 -0.075 0.000 0.983 194 R CA -0.532 55.536 56.100 -0.054 0.000 0.887 194 R CB 1.017 31.306 30.300 -0.018 0.000 1.184 194 R HN 0.682 nan 8.270 nan 0.000 0.445 195 N N 2.336 121.006 118.700 -0.049 0.000 2.756 195 N HA -0.183 4.555 4.740 -0.003 0.000 0.248 195 N C 0.470 175.932 175.510 -0.081 0.000 1.062 195 N CA 1.734 54.758 53.050 -0.044 0.000 0.696 195 N CB -1.117 37.349 38.487 -0.034 0.000 0.946 195 N HN 1.061 nan 8.380 nan 0.000 0.548 196 G N -1.694 107.028 108.800 -0.130 0.000 2.228 196 G HA2 -0.360 3.599 3.960 -0.003 0.000 0.270 196 G HA3 -0.360 3.599 3.960 -0.003 0.000 0.270 196 G C 0.145 174.900 174.900 -0.241 0.000 0.976 196 G CA 1.189 46.186 45.100 -0.171 0.000 0.636 196 G HN 0.574 nan 8.290 nan 0.000 0.542 197 K N -0.119 120.153 120.400 -0.215 0.000 2.340 197 K HA 0.633 4.951 4.320 -0.003 0.000 0.244 197 K C 0.499 176.971 176.600 -0.212 0.000 0.973 197 K CA -1.120 55.048 56.287 -0.198 0.000 0.828 197 K CB 1.358 33.780 32.500 -0.130 0.000 1.226 197 K HN 0.151 nan 8.250 nan 0.000 0.437 198 I N 2.796 123.234 120.570 -0.221 0.000 2.471 198 I HA -0.023 4.145 4.170 -0.003 0.000 0.286 198 I C 1.329 177.377 176.117 -0.115 0.000 1.079 198 I CA 0.570 61.743 61.300 -0.211 0.000 1.398 198 I CB 0.629 38.388 38.000 -0.403 0.000 1.403 198 I HN 0.540 nan 8.210 nan 0.000 0.530 199 E N 3.421 123.602 120.200 -0.032 0.000 2.184 199 E HA 0.133 4.481 4.350 -0.003 0.000 0.194 199 E C 0.135 176.771 176.600 0.060 0.000 0.978 199 E CA 0.072 56.473 56.400 0.002 0.000 0.998 199 E CB 0.373 30.073 29.700 0.000 0.000 1.240 199 E HN 0.569 nan 8.360 nan 0.000 0.492 200 S N 0.681 116.435 115.700 0.090 0.000 2.722 200 S HA 0.434 4.902 4.470 -0.003 0.000 0.292 200 S C 0.153 174.847 174.600 0.157 0.000 1.135 200 S CA -0.646 57.610 58.200 0.093 0.000 1.003 200 S CB 1.147 64.373 63.200 0.042 0.000 1.067 200 S HN 0.138 nan 8.310 nan 0.000 0.546 201 I N 1.445 122.064 120.570 0.082 0.000 2.365 201 I HA 0.314 4.482 4.170 -0.003 0.000 0.291 201 I C 0.875 176.934 176.117 -0.096 0.000 1.004 201 I CA -0.363 60.911 61.300 -0.042 0.000 1.311 201 I CB 1.452 39.429 38.000 -0.039 0.000 1.401 201 I HN 0.832 nan 8.210 nan 0.000 0.491 202 A N 6.728 129.441 122.820 -0.179 0.000 2.035 202 A HA 0.314 4.632 4.320 -0.003 0.000 0.208 202 A C 0.438 177.893 177.584 -0.214 0.000 1.206 202 A CA 0.369 52.301 52.037 -0.175 0.000 0.773 202 A CB 0.535 19.420 19.000 -0.191 0.000 0.878 202 A HN 0.625 nan 8.150 nan 0.000 0.469 203 L N -0.106 120.961 121.223 -0.260 0.000 2.476 203 L HA 0.704 5.042 4.340 -0.003 0.000 0.269 203 L C -1.950 174.746 176.870 -0.291 0.000 0.965 203 L CA -0.646 54.039 54.840 -0.257 0.000 0.845 203 L CB 1.888 43.787 42.059 -0.266 0.000 1.259 203 L HN 0.231 nan 8.230 nan 0.000 0.403 204 L N 5.023 126.081 121.223 -0.276 0.000 2.446 204 L HA 0.525 4.863 4.340 -0.003 0.000 0.268 204 L C -1.503 175.179 176.870 -0.313 0.000 0.975 204 L CA -0.150 54.475 54.840 -0.357 0.000 0.848 204 L CB 1.588 43.495 42.059 -0.253 0.000 1.225 204 L HN 0.707 nan 8.230 nan 0.000 0.410 205 Q N 5.517 125.092 119.800 -0.375 0.000 2.350 205 Q HA 0.371 4.709 4.340 -0.003 0.000 0.255 205 Q C -1.232 174.607 176.000 -0.269 0.000 0.951 205 Q CA -0.621 55.022 55.803 -0.266 0.000 0.751 205 Q CB 2.707 31.311 28.738 -0.223 0.000 1.296 205 Q HN 0.668 nan 8.270 nan 0.000 0.453 206 M N 2.783 122.260 119.600 -0.206 0.000 2.436 206 M HA 0.498 4.976 4.480 -0.003 0.000 0.331 206 M C -1.588 174.652 176.300 -0.101 0.000 1.135 206 M CA 0.056 55.263 55.300 -0.156 0.000 0.987 206 M CB 1.579 34.102 32.600 -0.128 0.000 1.687 206 M HN 0.341 nan 8.290 nan 0.000 0.445 207 D N 2.407 122.761 120.400 -0.077 0.000 2.354 207 D HA 0.602 5.240 4.640 -0.003 0.000 0.230 207 D C -0.787 175.492 176.300 -0.034 0.000 1.361 207 D CA -0.325 53.643 54.000 -0.053 0.000 0.992 207 D CB 0.747 41.513 40.800 -0.056 0.000 1.409 207 D HN 1.045 nan 8.370 nan 0.000 0.573 208 G N 1.072 109.859 108.800 -0.022 0.000 2.348 208 G HA2 0.353 4.311 3.960 -0.003 0.000 0.296 208 G HA3 0.353 4.311 3.960 -0.003 0.000 0.296 208 G C -1.636 173.263 174.900 -0.002 0.000 1.258 208 G CA -1.110 43.985 45.100 -0.008 0.000 0.868 208 G HN 0.416 nan 8.290 nan 0.000 0.488 209 R N 0.092 120.596 120.500 0.007 0.000 2.229 209 R HA 0.748 5.086 4.340 -0.003 0.000 0.332 209 R C -0.780 175.529 176.300 0.015 0.000 0.989 209 R CA -0.254 55.851 56.100 0.009 0.000 0.842 209 R CB 0.626 30.932 30.300 0.010 0.000 1.119 209 R HN 0.491 nan 8.270 nan 0.000 0.456 210 M N 2.393 122.002 119.600 0.014 0.000 2.322 210 M HA 0.151 4.629 4.480 -0.003 0.000 0.286 210 M C -0.115 176.197 176.300 0.019 0.000 1.111 210 M CA -0.701 54.612 55.300 0.022 0.000 0.941 210 M CB 2.505 35.123 32.600 0.030 0.000 1.671 210 M HN 0.666 nan 8.290 nan 0.000 0.470 211 T N 0.000 114.566 114.554 0.020 0.000 2.748 211 T HA 0.203 4.551 4.350 -0.003 0.000 0.304 211 T C 1.131 175.843 174.700 0.021 0.000 1.041 211 T CA 0.068 62.178 62.100 0.017 0.000 1.033 211 T CB 0.914 69.790 68.868 0.015 0.000 0.995 211 T HN 0.895 nan 8.240 nan 0.000 0.536 212 R N 0.534 121.045 120.500 0.018 0.000 2.083 212 R HA -0.143 4.195 4.340 -0.003 0.000 0.237 212 R C 1.466 177.782 176.300 0.026 0.000 1.137 212 R CA 2.289 58.401 56.100 0.021 0.000 0.951 212 R CB -0.644 29.665 30.300 0.015 0.000 0.851 212 R HN 0.725 nan 8.270 nan 0.000 0.434 213 D N 0.158 120.571 120.400 0.021 0.000 2.269 213 D HA -0.079 4.559 4.640 -0.003 0.000 0.208 213 D C 1.561 177.877 176.300 0.028 0.000 0.963 213 D CA 0.831 54.844 54.000 0.021 0.000 0.864 213 D CB 0.029 40.837 40.800 0.014 0.000 0.936 213 D HN 0.429 nan 8.370 nan 0.000 0.505 214 E N -0.213 120.006 120.200 0.031 0.000 2.107 214 E HA -0.082 4.267 4.350 -0.003 0.000 0.191 214 E C 2.052 178.689 176.600 0.061 0.000 0.982 214 E CA 0.372 56.797 56.400 0.041 0.000 0.809 214 E CB 0.361 30.084 29.700 0.038 0.000 0.756 214 E HN 0.074 nan 8.360 nan 0.000 0.459 215 V N 1.326 121.278 119.914 0.064 0.000 2.379 215 V HA -0.215 3.903 4.120 -0.003 0.000 0.245 215 V C 2.111 178.268 176.094 0.104 0.000 1.044 215 V CA 1.532 63.889 62.300 0.093 0.000 1.036 215 V CB -0.256 31.613 31.823 0.076 0.000 0.664 215 V HN 0.156 nan 8.190 nan 0.000 0.453 216 K N -0.489 119.953 120.400 0.069 0.000 2.148 216 K HA -0.171 4.147 4.320 -0.003 0.000 0.204 216 K C 2.255 178.880 176.600 0.041 0.000 1.050 216 K CA 1.224 57.545 56.287 0.056 0.000 0.942 216 K CB -0.102 32.420 32.500 0.037 0.000 0.724 216 K HN 0.555 nan 8.250 nan 0.000 0.446 217 Q N 0.255 120.081 119.800 0.043 0.000 1.942 217 Q HA -0.150 4.188 4.340 -0.003 0.000 0.203 217 Q C 2.244 178.267 176.000 0.038 0.000 0.987 217 Q CA 1.601 57.426 55.803 0.037 0.000 0.844 217 Q CB -0.315 28.449 28.738 0.043 0.000 0.911 217 Q HN 0.311 nan 8.270 nan 0.000 0.423 218 A N 1.120 123.985 122.820 0.075 0.000 1.940 218 A HA -0.266 4.052 4.320 -0.003 0.000 0.221 218 A C 2.061 179.638 177.584 -0.011 0.000 1.190 218 A CA 1.713 53.811 52.037 0.102 0.000 0.647 218 A CB -1.046 18.073 19.000 0.197 0.000 0.821 218 A HN 0.410 nan 8.150 nan 0.000 0.457 219 I N -0.673 119.882 120.570 -0.025 0.000 2.208 219 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 219 I C 2.530 178.478 176.117 -0.282 0.000 1.097 219 I CA 1.532 62.658 61.300 -0.289 0.000 1.363 219 I CB -0.369 37.610 38.000 -0.034 0.000 1.051 219 I HN 0.347 nan 8.210 nan 0.000 0.413 220 E N 0.417 120.537 120.200 -0.134 0.000 2.072 220 E HA -0.185 4.163 4.350 -0.003 0.000 0.191 220 E C 2.223 178.746 176.600 -0.127 0.000 0.985 220 E CA 0.864 57.190 56.400 -0.124 0.000 0.801 220 E CB -0.428 29.238 29.700 -0.057 0.000 0.750 220 E HN 0.410 nan 8.360 nan 0.000 0.452 221 L N 0.470 121.648 121.223 -0.075 0.000 2.191 221 L HA -0.144 4.194 4.340 -0.003 0.000 0.212 221 L C 2.047 178.861 176.870 -0.093 0.000 1.103 221 L CA 1.415 56.229 54.840 -0.042 0.000 0.769 221 L CB -0.511 41.572 42.059 0.039 0.000 0.908 221 L HN 0.014 nan 8.230 nan 0.000 0.438 222 A N 0.761 123.480 122.820 -0.169 0.000 1.855 222 A HA -0.171 4.147 4.320 -0.003 0.000 0.213 222 A C 1.923 179.397 177.584 -0.183 0.000 1.195 222 A CA 1.162 53.107 52.037 -0.153 0.000 0.610 222 A CB -0.322 18.432 19.000 -0.410 0.000 0.837 222 A HN 0.523 nan 8.150 nan 0.000 0.444 223 K N 0.243 120.402 120.400 -0.402 0.000 2.616 223 K HA -0.031 4.287 4.320 -0.003 0.000 0.192 223 K C 1.457 177.861 176.600 -0.326 0.000 1.031 223 K CA 1.104 57.024 56.287 -0.612 0.000 1.004 223 K CB -0.024 31.969 32.500 -0.845 0.000 0.810 223 K HN 0.523 nan 8.250 nan 0.000 0.497 224 K N 1.574 121.851 120.400 -0.204 0.000 2.056 224 K HA -0.032 4.287 4.320 -0.003 0.000 0.205 224 K C 2.284 178.826 176.600 -0.096 0.000 1.035 224 K CA 0.965 57.169 56.287 -0.139 0.000 0.955 224 K CB -0.426 32.002 32.500 -0.121 0.000 0.769 224 K HN 0.164 nan 8.250 nan 0.000 0.447 225 G N 0.587 109.345 108.800 -0.070 0.000 2.562 225 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.223 225 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.223 225 G C 1.462 176.367 174.900 0.008 0.000 1.102 225 G CA 1.302 46.389 45.100 -0.022 0.000 0.742 225 G HN 0.485 nan 8.290 nan 0.000 0.587 226 A N 0.326 123.137 122.820 -0.015 0.000 1.874 226 A HA 0.247 4.565 4.320 -0.003 0.000 0.214 226 A C 2.408 180.014 177.584 0.037 0.000 1.189 226 A CA 1.065 53.120 52.037 0.030 0.000 0.615 226 A CB -0.315 18.669 19.000 -0.027 0.000 0.830 226 A HN 0.333 nan 8.150 nan 0.000 0.443 227 L N -0.891 120.310 121.223 -0.037 0.000 2.141 227 L HA -0.218 4.120 4.340 -0.003 0.000 0.209 227 L C 2.814 179.733 176.870 0.083 0.000 1.094 227 L CA 1.421 56.267 54.840 0.011 0.000 0.763 227 L CB -0.511 41.509 42.059 -0.064 0.000 0.908 227 L HN 0.476 nan 8.230 nan 0.000 0.437 228 Q N 0.197 120.016 119.800 0.032 0.000 2.020 228 Q HA -0.195 4.143 4.340 -0.003 0.000 0.202 228 Q C 2.312 178.341 176.000 0.049 0.000 0.982 228 Q CA 1.764 57.584 55.803 0.028 0.000 0.838 228 Q CB -0.035 28.702 28.738 -0.002 0.000 0.899 228 Q HN 0.489 nan 8.270 nan 0.000 0.423 229 I N -0.682 119.927 120.570 0.065 0.000 2.233 229 I HA -0.265 3.903 4.170 -0.003 0.000 0.243 229 I C 2.137 178.305 176.117 0.084 0.000 1.093 229 I CA 1.027 62.367 61.300 0.066 0.000 1.380 229 I CB -0.433 37.615 38.000 0.079 0.000 1.067 229 I HN 0.300 nan 8.210 nan 0.000 0.413 230 Y N 2.251 122.560 120.300 0.015 0.000 2.139 230 Y HA -0.382 4.167 4.550 -0.002 0.000 0.282 230 Y C 2.425 178.329 175.900 0.008 0.000 1.179 230 Y CA 2.219 60.330 58.100 0.017 0.000 1.161 230 Y CB -0.264 38.202 38.460 0.009 0.000 0.970 230 Y HN 0.113 nan 8.280 nan 0.000 0.511 231 E N 0.196 120.391 120.200 -0.009 0.000 2.058 231 E HA -0.226 4.122 4.350 -0.003 0.000 0.194 231 E C 2.160 178.671 176.600 -0.148 0.000 0.997 231 E CA 2.217 58.551 56.400 -0.109 0.000 0.801 231 E CB -0.391 29.321 29.700 0.021 0.000 0.746 231 E HN 0.651 nan 8.360 nan 0.000 0.450 232 M N -0.289 119.266 119.600 -0.076 0.000 2.267 232 M HA -0.205 4.273 4.480 -0.003 0.000 0.263 232 M C 2.196 178.441 176.300 -0.091 0.000 1.063 232 M CA 1.449 56.712 55.300 -0.062 0.000 1.090 232 M CB -0.336 32.250 32.600 -0.023 0.000 1.392 232 M HN 0.120 nan 8.290 nan 0.000 0.422 233 Q N -0.049 119.666 119.800 -0.141 0.000 2.083 233 Q HA -0.067 4.271 4.340 -0.003 0.000 0.198 233 Q C 2.232 178.104 176.000 -0.213 0.000 0.969 233 Q CA 1.013 56.727 55.803 -0.147 0.000 0.838 233 Q CB -0.036 28.627 28.738 -0.126 0.000 0.900 233 Q HN 0.448 nan 8.270 nan 0.000 0.436 234 R N 0.510 120.782 120.500 -0.379 0.000 2.091 234 R HA -0.154 4.184 4.340 -0.003 0.000 0.238 234 R C 2.091 178.291 176.300 -0.167 0.000 1.136 234 R CA 1.056 56.965 56.100 -0.318 0.000 0.959 234 R CB 0.044 30.103 30.300 -0.401 0.000 0.856 234 R HN 0.180 nan 8.270 nan 0.000 0.437 235 E N 0.061 120.180 120.200 -0.135 0.000 2.118 235 E HA -0.171 4.178 4.350 -0.003 0.000 0.195 235 E C 1.660 178.231 176.600 -0.049 0.000 0.992 235 E CA 1.432 57.787 56.400 -0.076 0.000 0.804 235 E CB -0.023 29.644 29.700 -0.055 0.000 0.741 235 E HN 0.392 nan 8.360 nan 0.000 0.458 236 A N 0.564 123.354 122.820 -0.050 0.000 1.898 236 A HA -0.070 4.248 4.320 -0.003 0.000 0.214 236 A C 2.048 179.626 177.584 -0.010 0.000 1.183 236 A CA 0.579 52.603 52.037 -0.020 0.000 0.622 236 A CB -0.184 18.807 19.000 -0.015 0.000 0.824 236 A HN 0.154 nan 8.150 nan 0.000 0.444 237 I N -0.025 120.529 120.570 -0.027 0.000 2.830 237 I HA -0.089 4.079 4.170 -0.003 0.000 0.263 237 I C 2.199 178.330 176.117 0.023 0.000 1.230 237 I CA 0.744 62.043 61.300 -0.002 0.000 1.480 237 I CB -0.944 37.045 38.000 -0.018 0.000 1.095 237 I HN 0.354 nan 8.210 nan 0.000 0.455 238 L N 0.186 121.401 121.223 -0.014 0.000 2.095 238 L HA -0.143 4.195 4.340 -0.003 0.000 0.204 238 L C 2.725 179.639 176.870 0.072 0.000 1.080 238 L CA 0.998 55.834 54.840 -0.007 0.000 0.759 238 L CB -0.154 41.862 42.059 -0.071 0.000 0.914 238 L HN 0.063 nan 8.230 nan 0.000 0.439 239 R N -0.403 120.121 120.500 0.039 0.000 2.105 239 R HA -0.241 4.097 4.340 -0.003 0.000 0.239 239 R C 2.321 178.659 176.300 0.065 0.000 1.135 239 R CA 1.746 57.875 56.100 0.047 0.000 0.967 239 R CB -0.268 30.047 30.300 0.024 0.000 0.861 239 R HN 0.189 nan 8.270 nan 0.000 0.442 240 R N -0.258 120.281 120.500 0.064 0.000 2.096 240 R HA -0.182 4.156 4.340 -0.003 0.000 0.235 240 R C 1.889 178.240 176.300 0.085 0.000 1.127 240 R CA 1.598 57.732 56.100 0.057 0.000 0.968 240 R CB -0.823 29.504 30.300 0.044 0.000 0.861 240 R HN 0.364 nan 8.270 nan 0.000 0.440 241 Y N 0.306 120.599 120.300 -0.013 0.000 2.128 241 Y HA -0.157 4.392 4.550 -0.002 0.000 0.284 241 Y C 1.798 177.693 175.900 -0.008 0.000 1.154 241 Y CA 2.172 60.266 58.100 -0.010 0.000 1.149 241 Y CB -0.175 38.279 38.460 -0.009 0.000 0.976 241 Y HN 0.071 nan 8.280 nan 0.000 0.505 242 I N 0.313 120.995 120.570 0.188 0.000 2.361 242 I HA -0.279 3.889 4.170 -0.003 0.000 0.251 242 I C 2.156 178.268 176.117 -0.010 0.000 1.133 242 I CA 1.638 62.988 61.300 0.084 0.000 1.413 242 I CB -0.324 37.733 38.000 0.095 0.000 1.073 242 I HN 0.355 nan 8.210 nan 0.000 0.424 243 E N 0.100 120.296 120.200 -0.007 0.000 2.076 243 E HA -0.162 4.186 4.350 -0.003 0.000 0.190 243 E C 2.382 178.952 176.600 -0.051 0.000 0.979 243 E CA 1.433 57.820 56.400 -0.021 0.000 0.807 243 E CB -0.138 29.558 29.700 -0.007 0.000 0.761 243 E HN 0.454 nan 8.360 nan 0.000 0.454 244 V N 0.208 120.077 119.914 -0.075 0.000 2.407 244 V HA -0.088 4.030 4.120 -0.003 0.000 0.248 244 V C 2.042 178.061 176.094 -0.124 0.000 1.055 244 V CA 2.303 64.546 62.300 -0.095 0.000 1.049 244 V CB -0.904 30.855 31.823 -0.106 0.000 0.662 244 V HN 0.254 nan 8.190 nan 0.000 0.455 245 G N -0.595 108.097 108.800 -0.179 0.000 2.422 245 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.218 245 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.218 245 G C 1.461 176.306 174.900 -0.091 0.000 1.140 245 G CA 0.875 45.870 45.100 -0.174 0.000 0.775 245 G HN 0.642 nan 8.290 nan 0.000 0.545 246 E N -0.207 119.954 120.200 -0.064 0.000 2.122 246 E HA -0.024 4.324 4.350 -0.003 0.000 0.190 246 E C 2.231 178.810 176.600 -0.035 0.000 0.977 246 E CA 0.432 56.810 56.400 -0.038 0.000 0.820 246 E CB -0.034 29.652 29.700 -0.023 0.000 0.770 246 E HN 0.551 nan 8.360 nan 0.000 0.462 247 E N 0.729 120.905 120.200 -0.040 0.000 2.077 247 E HA -0.197 4.152 4.350 -0.003 0.000 0.193 247 E C 2.054 178.634 176.600 -0.034 0.000 0.989 247 E CA 0.900 57.280 56.400 -0.034 0.000 0.800 247 E CB 0.090 29.770 29.700 -0.035 0.000 0.746 247 E HN 0.199 nan 8.360 nan 0.000 0.452 248 M N 0.425 119.999 119.600 -0.044 0.000 2.064 248 M HA -0.162 4.316 4.480 -0.003 0.000 0.260 248 M C 1.894 178.174 176.300 -0.033 0.000 1.073 248 M CA 1.729 57.005 55.300 -0.040 0.000 1.124 248 M CB -0.162 32.406 32.600 -0.052 0.000 1.326 248 M HN -0.018 nan 8.290 nan 0.000 0.410 249 D N 0.565 120.944 120.400 -0.036 0.000 2.190 249 D HA -0.140 4.498 4.640 -0.003 0.000 0.200 249 D C 0.224 176.512 176.300 -0.020 0.000 0.992 249 D CA 1.140 55.125 54.000 -0.026 0.000 0.854 249 D CB -0.340 40.444 40.800 -0.026 0.000 0.936 249 D HN 0.510 nan 8.370 nan 0.000 0.462 250 E N 0.000 120.188 120.200 -0.020 0.000 2.725 250 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 250 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 250 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440