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 2a5h_1_D DATA FIRST_RESID 3 DATA SEQUENCE NRRYELFKDV SDADWNDWRW QVRNRIETVE ELKKYIPLTK EEEEGVAQCV DATA SEQUENCE KSLRXAITPY YLSLIDPNDP NDPVRKQAIP TALELNKAAA DLEDPLHEDT DATA SEQUENCE DSPVPGLTHR YPDRVLLLIT DXCSXYCRHC TRRRFAGQSD DSXPXERIDK DATA SEQUENCE AIDYIRNTPQ VRDVLLSGGD ALLVSDETLE YIIAKLREIP HVEIVRIGSR DATA SEQUENCE TPVVLPQRIT PELVNXLKKY HPVWLNTHFN HPNEITEEST RACQLLADAG DATA SEQUENCE VPLGNQSVLL RGVNDCVHVX KELVNKLVKI RVRPYYIYQC DLSLGLEHFR DATA SEQUENCE TPVSKGIEII EGLRGHTSGY CVPTFVVDAP GGGGKTPVXP NYVISQSHDK DATA SEQUENCE VILRNFEGVI TTYSEPINYT PGCNCDVCTG KKKVHKVGVA GLLNGEGXAL DATA SEQUENCE EPVGLERNKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.563 175.510 0.088 0.000 1.280 3 N CA 0.000 53.126 53.050 0.126 0.000 0.885 3 N CB 0.000 38.589 38.487 0.170 0.000 1.341 4 R N 1.016 121.528 120.500 0.019 0.000 2.236 4 R HA 0.088 4.428 4.340 0.001 0.000 0.208 4 R C 2.145 178.422 176.300 -0.039 0.000 1.036 4 R CA 0.297 56.401 56.100 0.007 0.000 1.001 4 R CB -0.023 30.284 30.300 0.011 0.000 0.896 4 R HN 0.454 nan 8.270 nan 0.000 0.464 5 R N 0.418 120.810 120.500 -0.180 0.000 2.113 5 R HA -0.216 4.124 4.340 0.001 0.000 0.244 5 R C 1.311 177.363 176.300 -0.413 0.000 1.142 5 R CA 1.922 57.745 56.100 -0.461 0.000 0.953 5 R CB -0.342 29.290 30.300 -1.113 0.000 0.860 5 R HN 0.299 nan 8.270 nan 0.000 0.438 6 Y N 0.284 120.508 120.300 -0.127 0.000 2.395 6 Y HA -0.043 4.508 4.550 0.001 0.000 0.293 6 Y C 2.317 178.188 175.900 -0.049 0.000 1.123 6 Y CA 1.004 59.051 58.100 -0.089 0.000 1.227 6 Y CB -0.129 38.279 38.460 -0.086 0.000 1.012 6 Y HN 0.170 nan 8.280 nan 0.000 0.552 7 E N 0.170 120.418 120.200 0.079 0.000 2.072 7 E HA -0.074 4.277 4.350 0.001 0.000 0.190 7 E C 1.956 178.537 176.600 -0.032 0.000 0.982 7 E CA 1.004 57.420 56.400 0.027 0.000 0.803 7 E CB -0.250 29.459 29.700 0.015 0.000 0.755 7 E HN 0.385 nan 8.360 nan 0.000 0.453 8 L N -1.003 120.158 121.223 -0.103 0.000 2.209 8 L HA 0.087 4.427 4.340 0.001 0.000 0.207 8 L C 0.251 176.805 176.870 -0.527 0.000 1.094 8 L CA 0.466 55.106 54.840 -0.333 0.000 0.790 8 L CB 0.220 41.963 42.059 -0.527 0.000 0.932 8 L HN 0.066 nan 8.230 nan 0.000 0.447 9 F N -0.132 119.858 119.950 0.067 0.000 2.564 9 F HA 0.194 4.721 4.527 0.001 0.000 0.329 9 F C 1.219 177.031 175.800 0.019 0.000 1.458 9 F CA -0.878 57.183 58.000 0.102 0.000 1.117 9 F CB 0.185 39.255 39.000 0.116 0.000 1.383 9 F HN -0.114 nan 8.300 nan 0.000 0.571 10 K N -1.562 118.930 120.400 0.153 0.000 2.217 10 K HA -0.029 4.292 4.320 0.001 0.000 0.202 10 K C 0.307 176.984 176.600 0.128 0.000 1.051 10 K CA 1.380 57.745 56.287 0.131 0.000 0.952 10 K CB 0.173 32.731 32.500 0.097 0.000 0.736 10 K HN 0.125 nan 8.250 nan 0.000 0.453 11 D N 1.252 121.738 120.400 0.142 0.000 2.342 11 D HA 0.067 4.708 4.640 0.001 0.000 0.221 11 D C -0.513 175.853 176.300 0.111 0.000 1.101 11 D CA 0.107 54.179 54.000 0.120 0.000 0.837 11 D CB 0.609 41.483 40.800 0.124 0.000 0.938 11 D HN -0.042 nan 8.370 nan 0.000 0.508 12 V N 2.081 122.055 119.914 0.101 0.000 2.406 12 V HA 0.098 4.218 4.120 0.001 0.000 0.272 12 V C 0.853 176.899 176.094 -0.081 0.000 1.043 12 V CA -0.754 61.543 62.300 -0.005 0.000 0.915 12 V CB 1.289 33.099 31.823 -0.022 0.000 0.988 12 V HN 0.138 nan 8.190 nan 0.000 0.466 13 S N 3.202 118.843 115.700 -0.099 0.000 2.580 13 S HA 0.052 4.522 4.470 0.001 0.000 0.266 13 S C 0.826 175.379 174.600 -0.079 0.000 1.354 13 S CA -0.354 57.804 58.200 -0.070 0.000 1.008 13 S CB 0.649 63.810 63.200 -0.065 0.000 0.898 13 S HN 0.695 nan 8.310 nan 0.000 0.555 14 D N 1.613 122.002 120.400 -0.018 0.000 2.144 14 D HA -0.059 4.582 4.640 0.001 0.000 0.199 14 D C 2.265 178.569 176.300 0.007 0.000 0.984 14 D CA 1.644 55.662 54.000 0.030 0.000 0.834 14 D CB -0.960 39.871 40.800 0.051 0.000 0.955 14 D HN 0.712 nan 8.370 nan 0.000 0.465 15 A N 1.546 124.345 122.820 -0.036 0.000 1.873 15 A HA -0.239 4.081 4.320 0.001 0.000 0.218 15 A C 1.917 179.426 177.584 -0.125 0.000 1.193 15 A CA 2.011 54.015 52.037 -0.055 0.000 0.629 15 A CB -0.479 18.492 19.000 -0.048 0.000 0.826 15 A HN 0.052 nan 8.150 nan 0.000 0.447 16 D N -1.599 118.642 120.400 -0.265 0.000 2.084 16 D HA -0.151 4.489 4.640 0.001 0.000 0.196 16 D C 1.756 177.663 176.300 -0.654 0.000 0.985 16 D CA 0.835 54.472 54.000 -0.605 0.000 0.826 16 D CB -0.542 39.609 40.800 -1.082 0.000 0.978 16 D HN 0.702 nan 8.370 nan 0.000 0.456 17 W N 1.828 122.691 121.300 -0.729 0.000 2.305 17 W HA -0.208 4.452 4.660 0.001 0.000 0.308 17 W C 1.122 177.535 176.519 -0.177 0.000 1.226 17 W CA 1.102 58.160 57.345 -0.478 0.000 1.253 17 W CB -0.056 29.208 29.460 -0.327 0.000 1.146 17 W HN -0.008 nan 8.180 nan 0.000 0.507 18 N N 0.498 119.173 118.700 -0.041 0.000 2.467 18 N HA -0.072 4.669 4.740 0.001 0.000 0.184 18 N C -0.450 175.042 175.510 -0.030 0.000 1.106 18 N CA 0.831 53.857 53.050 -0.039 0.000 0.892 18 N CB -0.500 38.010 38.487 0.038 0.000 0.969 18 N HN 0.044 nan 8.380 nan 0.000 0.454 19 D N 1.121 121.500 120.400 -0.034 0.000 2.339 19 D HA -0.023 4.618 4.640 0.001 0.000 0.241 19 D C 1.513 177.841 176.300 0.045 0.000 1.183 19 D CA -0.689 53.314 54.000 0.005 0.000 0.859 19 D CB 0.394 41.186 40.800 -0.014 0.000 1.067 19 D HN 0.219 nan 8.370 nan 0.000 0.484 20 W N 5.138 126.410 121.300 -0.047 0.000 2.374 20 W HA -0.138 4.523 4.660 0.001 0.000 0.288 20 W C 0.847 177.339 176.519 -0.046 0.000 1.218 20 W CA 0.167 57.467 57.345 -0.075 0.000 1.245 20 W CB -0.504 28.897 29.460 -0.098 0.000 1.126 20 W HN 0.356 nan 8.180 nan 0.000 0.545 21 R N -0.413 119.657 120.500 -0.717 0.000 2.115 21 R HA -0.133 4.207 4.340 0.001 0.000 0.226 21 R C 2.054 178.196 176.300 -0.265 0.000 1.100 21 R CA 1.956 57.644 56.100 -0.687 0.000 0.980 21 R CB -1.055 28.767 30.300 -0.795 0.000 0.875 21 R HN 0.259 nan 8.270 nan 0.000 0.445 22 W N 2.303 123.432 121.300 -0.285 0.000 2.355 22 W HA -0.186 4.475 4.660 0.001 0.000 0.309 22 W C 2.114 178.522 176.519 -0.184 0.000 1.206 22 W CA 1.192 58.423 57.345 -0.189 0.000 1.284 22 W CB 0.049 29.421 29.460 -0.147 0.000 1.145 22 W HN -0.029 nan 8.180 nan 0.000 0.502 23 Q N 0.104 119.940 119.800 0.060 0.000 2.030 23 Q HA -0.213 4.127 4.340 0.001 0.000 0.204 23 Q C 2.235 178.074 176.000 -0.268 0.000 0.986 23 Q CA 2.213 57.932 55.803 -0.141 0.000 0.843 23 Q CB -1.339 27.358 28.738 -0.068 0.000 0.904 23 Q HN 0.322 nan 8.270 nan 0.000 0.420 24 V N 1.225 121.048 119.914 -0.153 0.000 2.332 24 V HA -0.260 3.861 4.120 0.001 0.000 0.248 24 V C 2.446 178.414 176.094 -0.210 0.000 1.055 24 V CA 1.789 64.011 62.300 -0.131 0.000 1.038 24 V CB -0.520 31.293 31.823 -0.016 0.000 0.651 24 V HN 0.324 nan 8.190 nan 0.000 0.450 25 R N 0.294 120.620 120.500 -0.290 0.000 2.120 25 R HA -0.068 4.273 4.340 0.001 0.000 0.234 25 R C 1.238 177.315 176.300 -0.371 0.000 1.123 25 R CA 1.184 57.103 56.100 -0.301 0.000 0.975 25 R CB -0.228 29.880 30.300 -0.320 0.000 0.866 25 R HN 0.557 nan 8.270 nan 0.000 0.446 26 N N 1.014 119.364 118.700 -0.583 0.000 2.320 26 N HA 0.053 4.793 4.740 0.001 0.000 0.237 26 N C -0.507 174.788 175.510 -0.359 0.000 1.129 26 N CA -0.072 52.633 53.050 -0.575 0.000 0.854 26 N CB 0.587 38.442 38.487 -1.054 0.000 1.083 26 N HN 0.078 nan 8.380 nan 0.000 0.504 27 R N 0.707 121.062 120.500 -0.242 0.000 2.538 27 R HA 0.076 4.416 4.340 0.001 0.000 0.282 27 R C 0.020 176.290 176.300 -0.051 0.000 1.009 27 R CA 0.040 56.065 56.100 -0.126 0.000 1.063 27 R CB 0.539 30.791 30.300 -0.081 0.000 0.945 27 R HN 0.024 nan 8.270 nan 0.000 0.414 28 I N 3.179 123.749 120.570 0.001 0.000 2.436 28 I HA -0.039 4.131 4.170 0.001 0.000 0.289 28 I C 1.085 177.247 176.117 0.074 0.000 1.083 28 I CA 1.030 62.372 61.300 0.069 0.000 1.372 28 I CB 0.755 38.822 38.000 0.111 0.000 1.408 28 I HN 0.672 nan 8.210 nan 0.000 0.516 29 E N 2.379 122.621 120.200 0.070 0.000 2.571 29 E HA 0.081 4.432 4.350 0.001 0.000 0.222 29 E C 0.126 176.759 176.600 0.056 0.000 0.904 29 E CA 0.112 56.550 56.400 0.062 0.000 1.157 29 E CB 0.796 30.521 29.700 0.043 0.000 1.158 29 E HN 0.760 nan 8.360 nan 0.000 0.540 30 T N -2.758 111.834 114.554 0.063 0.000 2.926 30 T HA 0.288 4.639 4.350 0.001 0.000 0.289 30 T C 0.893 175.631 174.700 0.063 0.000 1.054 30 T CA -0.706 61.425 62.100 0.052 0.000 1.015 30 T CB 1.835 70.728 68.868 0.041 0.000 1.167 30 T HN -0.164 nan 8.240 nan 0.000 0.526 31 V N 1.167 121.110 119.914 0.048 0.000 2.358 31 V HA -0.106 4.015 4.120 0.001 0.000 0.246 31 V C 2.626 178.747 176.094 0.045 0.000 1.047 31 V CA 2.329 64.657 62.300 0.047 0.000 1.035 31 V CB -0.874 30.969 31.823 0.033 0.000 0.658 31 V HN 0.951 nan 8.190 nan 0.000 0.452 32 E N -0.267 119.954 120.200 0.034 0.000 2.106 32 E HA -0.308 4.042 4.350 0.001 0.000 0.192 32 E C 2.013 178.629 176.600 0.027 0.000 0.984 32 E CA 1.665 58.077 56.400 0.020 0.000 0.806 32 E CB -0.552 29.154 29.700 0.011 0.000 0.750 32 E HN 0.773 nan 8.360 nan 0.000 0.458 33 E N 0.603 120.843 120.200 0.066 0.000 2.033 33 E HA -0.197 4.154 4.350 0.001 0.000 0.199 33 E C 2.143 178.859 176.600 0.192 0.000 1.011 33 E CA 1.357 57.835 56.400 0.130 0.000 0.815 33 E CB -0.133 29.659 29.700 0.153 0.000 0.755 33 E HN 0.168 nan 8.360 nan 0.000 0.451 34 L N 1.320 122.651 121.223 0.181 0.000 2.056 34 L HA -0.155 4.185 4.340 0.001 0.000 0.207 34 L C 1.835 178.791 176.870 0.143 0.000 1.078 34 L CA 1.803 56.774 54.840 0.218 0.000 0.749 34 L CB -0.194 41.952 42.059 0.146 0.000 0.901 34 L HN -0.035 nan 8.230 nan 0.000 0.433 35 K N 0.053 120.487 120.400 0.057 0.000 2.281 35 K HA -0.180 4.140 4.320 0.001 0.000 0.203 35 K C 1.625 178.190 176.600 -0.059 0.000 1.046 35 K CA 1.472 57.763 56.287 0.007 0.000 0.938 35 K CB -0.103 32.395 32.500 -0.003 0.000 0.737 35 K HN 0.553 nan 8.250 nan 0.000 0.458 36 K N -0.963 119.344 120.400 -0.155 0.000 2.444 36 K HA -0.028 4.292 4.320 0.001 0.000 0.193 36 K C 0.757 177.046 176.600 -0.520 0.000 1.024 36 K CA 0.684 56.765 56.287 -0.342 0.000 1.077 36 K CB 0.188 32.426 32.500 -0.437 0.000 0.833 36 K HN 0.111 nan 8.250 nan 0.000 0.517 37 Y N 1.858 122.135 120.300 -0.038 0.000 2.539 37 Y HA 0.331 4.882 4.550 0.001 0.000 0.284 37 Y C 1.210 177.079 175.900 -0.050 0.000 1.134 37 Y CA -0.662 57.392 58.100 -0.077 0.000 1.251 37 Y CB 0.706 39.122 38.460 -0.074 0.000 1.260 37 Y HN 0.012 nan 8.280 nan 0.000 0.528 38 I N -0.863 119.778 120.570 0.120 0.000 2.569 38 I HA 0.525 4.695 4.170 0.001 0.000 0.290 38 I C -3.117 173.024 176.117 0.040 0.000 1.088 38 I CA -2.399 58.941 61.300 0.067 0.000 1.047 38 I CB 2.649 40.694 38.000 0.075 0.000 1.237 38 I HN -0.240 nan 8.210 nan 0.000 0.421 39 P HA 0.434 nan 4.420 nan 0.000 0.279 39 P C -1.058 176.254 177.300 0.019 0.000 1.239 39 P CA -0.188 62.920 63.100 0.012 0.000 0.789 39 P CB 1.632 33.334 31.700 0.003 0.000 0.933 40 L N 1.511 122.744 121.223 0.018 0.000 2.322 40 L HA 0.524 4.864 4.340 0.001 0.000 0.269 40 L C 1.158 178.037 176.870 0.014 0.000 1.012 40 L CA -0.850 54.003 54.840 0.022 0.000 0.815 40 L CB 1.689 43.764 42.059 0.028 0.000 1.295 40 L HN 0.369 nan 8.230 nan 0.000 0.438 41 T N -2.580 111.982 114.554 0.014 0.000 2.910 41 T HA 0.199 4.549 4.350 0.001 0.000 0.293 41 T C 0.883 175.586 174.700 0.005 0.000 1.015 41 T CA -0.672 61.432 62.100 0.007 0.000 1.094 41 T CB 1.458 70.329 68.868 0.005 0.000 0.968 41 T HN 0.508 nan 8.240 nan 0.000 0.521 42 K N 0.904 121.304 120.400 0.000 0.000 2.089 42 K HA -0.213 4.107 4.320 0.001 0.000 0.210 42 K C 2.357 178.954 176.600 -0.005 0.000 1.048 42 K CA 2.176 58.461 56.287 -0.002 0.000 0.926 42 K CB -0.329 32.168 32.500 -0.005 0.000 0.714 42 K HN 0.940 nan 8.250 nan 0.000 0.448 43 E N 0.564 120.758 120.200 -0.010 0.000 2.130 43 E HA -0.284 4.066 4.350 0.001 0.000 0.196 43 E C 1.429 178.023 176.600 -0.010 0.000 0.998 43 E CA 1.646 58.034 56.400 -0.019 0.000 0.806 43 E CB -0.139 29.544 29.700 -0.029 0.000 0.738 43 E HN 0.442 nan 8.360 nan 0.000 0.459 44 E N 0.451 120.654 120.200 0.005 0.000 2.158 44 E HA -0.100 4.251 4.350 0.001 0.000 0.191 44 E C 2.012 178.625 176.600 0.022 0.000 0.982 44 E CA 0.974 57.386 56.400 0.021 0.000 0.823 44 E CB 0.113 29.833 29.700 0.033 0.000 0.766 44 E HN 0.442 nan 8.360 nan 0.000 0.468 45 E N 0.763 120.971 120.200 0.015 0.000 2.107 45 E HA -0.160 4.190 4.350 0.001 0.000 0.191 45 E C 1.811 178.417 176.600 0.009 0.000 0.982 45 E CA 0.608 57.017 56.400 0.014 0.000 0.809 45 E CB 0.083 29.789 29.700 0.010 0.000 0.756 45 E HN 0.060 nan 8.360 nan 0.000 0.459 46 E N 0.558 120.759 120.200 0.003 0.000 2.023 46 E HA -0.138 4.213 4.350 0.001 0.000 0.196 46 E C 2.133 178.733 176.600 0.001 0.000 1.003 46 E CA 1.470 57.868 56.400 -0.002 0.000 0.809 46 E CB -0.742 28.951 29.700 -0.011 0.000 0.755 46 E HN 0.340 nan 8.360 nan 0.000 0.449 47 G N 0.056 108.858 108.800 0.003 0.000 2.572 47 G HA2 -0.107 3.853 3.960 0.001 0.000 0.216 47 G HA3 -0.107 3.853 3.960 0.001 0.000 0.216 47 G C 1.620 176.534 174.900 0.024 0.000 1.133 47 G CA 0.882 45.987 45.100 0.009 0.000 0.791 47 G HN 0.308 nan 8.290 nan 0.000 0.538 48 V N -1.384 118.547 119.914 0.028 0.000 2.649 48 V HA 0.323 4.443 4.120 0.001 0.000 0.248 48 V C 2.731 178.838 176.094 0.022 0.000 1.054 48 V CA 1.579 63.899 62.300 0.034 0.000 1.073 48 V CB -0.320 31.530 31.823 0.045 0.000 0.699 48 V HN 0.275 nan 8.190 nan 0.000 0.463 49 A N 0.016 122.845 122.820 0.015 0.000 1.972 49 A HA -0.114 4.207 4.320 0.001 0.000 0.219 49 A C 2.057 179.643 177.584 0.004 0.000 1.169 49 A CA 1.660 53.702 52.037 0.009 0.000 0.635 49 A CB -0.468 18.536 19.000 0.006 0.000 0.810 49 A HN 0.709 nan 8.150 nan 0.000 0.446 50 Q N -1.133 118.670 119.800 0.005 0.000 2.237 50 Q HA 0.133 4.473 4.340 0.001 0.000 0.252 50 Q C 1.076 177.078 176.000 0.003 0.000 0.877 50 Q CA -0.294 55.510 55.803 0.002 0.000 1.011 50 Q CB -0.068 28.670 28.738 -0.000 0.000 1.118 50 Q HN 0.683 nan 8.270 nan 0.000 0.458 51 C N 0.401 119.703 119.300 0.002 0.000 2.429 51 C HA -0.112 4.348 4.460 0.001 0.000 0.277 51 C C 1.912 176.889 174.990 -0.023 0.000 1.262 51 C CA 1.003 60.018 59.018 -0.004 0.000 1.733 51 C CB -0.640 27.096 27.740 -0.006 0.000 2.010 51 C HN 0.509 nan 8.230 nan 0.000 0.483 52 V N -0.495 119.404 119.914 -0.024 0.000 3.016 52 V HA 0.206 4.326 4.120 0.001 0.000 0.344 52 V C 0.366 176.446 176.094 -0.023 0.000 1.457 52 V CA 1.074 63.355 62.300 -0.031 0.000 1.568 52 V CB -1.663 30.143 31.823 -0.027 0.000 1.224 52 V HN 0.682 nan 8.190 nan 0.000 0.450 53 K N -0.760 119.629 120.400 -0.018 0.000 2.509 53 K HA 0.252 4.572 4.320 0.001 0.000 0.168 53 K C 0.135 176.733 176.600 -0.003 0.000 1.582 53 K CA 0.375 56.656 56.287 -0.009 0.000 1.067 53 K CB 0.578 33.076 32.500 -0.003 0.000 1.432 53 K HN 0.477 nan 8.250 nan 0.000 0.541 54 S N -0.038 115.655 115.700 -0.011 0.000 2.873 54 S HA 0.448 4.918 4.470 0.001 0.000 0.303 54 S C -1.933 172.645 174.600 -0.036 0.000 1.222 54 S CA -0.683 57.516 58.200 -0.002 0.000 0.923 54 S CB 0.686 63.902 63.200 0.026 0.000 1.286 54 S HN 0.116 nan 8.310 nan 0.000 0.571 55 L N 3.828 125.033 121.223 -0.030 0.000 2.455 55 L HA 0.393 4.733 4.340 0.001 0.000 0.272 55 L C 0.954 177.750 176.870 -0.124 0.000 1.174 55 L CA 0.142 54.926 54.840 -0.094 0.000 0.869 55 L CB 0.187 42.227 42.059 -0.032 0.000 1.130 55 L HN 0.721 nan 8.230 nan 0.000 0.474 59 I N 2.496 123.100 120.570 0.057 0.000 2.512 59 I HA 0.391 4.561 4.170 0.001 0.000 0.287 59 I C 0.703 176.833 176.117 0.022 0.000 1.069 59 I CA -0.666 60.674 61.300 0.066 0.000 1.056 59 I CB 2.412 40.489 38.000 0.127 0.000 1.229 59 I HN 0.752 nan 8.210 nan 0.000 0.429 60 T N 2.466 117.021 114.554 0.003 0.000 2.940 60 T HA 0.127 4.477 4.350 0.001 0.000 0.309 60 T C -1.921 172.771 174.700 -0.013 0.000 1.056 60 T CA -1.098 60.977 62.100 -0.041 0.000 1.137 60 T CB 0.705 69.563 68.868 -0.016 0.000 0.976 60 T HN 0.318 nan 8.240 nan 0.000 0.547 61 P HA -0.130 nan 4.420 nan 0.000 0.216 61 P C 1.192 178.503 177.300 0.019 0.000 1.150 61 P CA 0.962 63.941 63.100 -0.202 0.000 0.843 61 P CB -0.173 31.124 31.700 -0.671 0.000 0.787 62 Y N -1.196 118.961 120.300 -0.239 0.000 2.097 62 Y HA -0.305 4.245 4.550 0.001 0.000 0.282 62 Y C 2.429 178.431 175.900 0.171 0.000 1.152 62 Y CA 1.622 59.694 58.100 -0.048 0.000 1.136 62 Y CB -1.141 37.176 38.460 -0.238 0.000 0.975 62 Y HN -0.134 nan 8.280 nan 0.000 0.498 63 Y N 0.059 120.327 120.300 -0.054 0.000 2.181 63 Y HA -0.241 4.309 4.550 0.001 0.000 0.288 63 Y C 2.319 178.165 175.900 -0.090 0.000 1.146 63 Y CA 1.600 59.623 58.100 -0.128 0.000 1.164 63 Y CB -0.761 37.703 38.460 0.007 0.000 0.982 63 Y HN 0.325 nan 8.280 nan 0.000 0.515 64 L N 0.108 121.367 121.223 0.059 0.000 2.043 64 L HA -0.250 4.090 4.340 0.001 0.000 0.212 64 L C 2.645 179.518 176.870 0.006 0.000 1.075 64 L CA 2.368 57.232 54.840 0.040 0.000 0.752 64 L CB -1.101 41.039 42.059 0.135 0.000 0.891 64 L HN 0.399 nan 8.230 nan 0.000 0.432 65 S N -1.641 114.100 115.700 0.068 0.000 2.507 65 S HA -0.108 4.362 4.470 0.001 0.000 0.235 65 S C 1.742 176.288 174.600 -0.089 0.000 0.988 65 S CA 0.914 59.151 58.200 0.062 0.000 0.944 65 S CB -0.723 62.602 63.200 0.208 0.000 0.762 65 S HN 0.527 nan 8.310 nan 0.000 0.526 66 L N 0.325 121.413 121.223 -0.225 0.000 2.558 66 L HA 0.400 4.740 4.340 0.001 0.000 0.225 66 L C 0.487 177.247 176.870 -0.185 0.000 1.128 66 L CA 0.062 54.761 54.840 -0.236 0.000 0.868 66 L CB -0.265 41.575 42.059 -0.365 0.000 1.006 66 L HN 0.300 nan 8.230 nan 0.000 0.454 67 I N 0.716 121.189 120.570 -0.162 0.000 2.416 67 I HA 0.007 4.177 4.170 0.001 0.000 0.288 67 I C 0.231 176.311 176.117 -0.061 0.000 1.051 67 I CA -0.191 61.038 61.300 -0.118 0.000 1.375 67 I CB 0.826 38.773 38.000 -0.089 0.000 1.407 67 I HN -0.066 nan 8.210 nan 0.000 0.516 68 D N 9.744 130.115 120.400 -0.049 0.000 2.339 68 D HA 0.115 4.755 4.640 0.001 0.000 0.256 68 D C -1.510 174.781 176.300 -0.015 0.000 1.214 68 D CA -2.151 51.835 54.000 -0.023 0.000 0.877 68 D CB 1.308 42.099 40.800 -0.016 0.000 1.111 68 D HN 0.254 nan 8.370 nan 0.000 0.478 69 P HA -0.008 nan 4.420 nan 0.000 0.236 69 P C 0.345 177.646 177.300 0.002 0.000 1.177 69 P CA 0.327 63.428 63.100 0.002 0.000 0.773 69 P CB 0.545 32.249 31.700 0.007 0.000 0.878 70 N N 0.075 118.775 118.700 0.001 0.000 2.280 70 N HA 0.004 4.745 4.740 0.001 0.000 0.192 70 N C -0.093 175.418 175.510 0.002 0.000 1.109 70 N CA 0.363 53.414 53.050 0.002 0.000 0.855 70 N CB 0.135 38.624 38.487 0.003 0.000 0.974 70 N HN 0.177 nan 8.380 nan 0.000 0.482 71 D N 1.016 121.415 120.400 -0.001 0.000 2.441 71 D HA 0.226 4.866 4.640 0.001 0.000 0.231 71 D C -1.709 174.590 176.300 -0.000 0.000 1.073 71 D CA -2.157 51.843 54.000 -0.000 0.000 0.850 71 D CB 1.783 42.581 40.800 -0.003 0.000 1.062 71 D HN -0.074 nan 8.370 nan 0.000 0.524 72 P HA -0.035 nan 4.420 nan 0.000 0.226 72 P C 0.018 177.323 177.300 0.009 0.000 1.153 72 P CA 0.551 63.655 63.100 0.007 0.000 0.777 72 P CB 0.340 32.044 31.700 0.007 0.000 0.794 73 N N -0.246 118.458 118.700 0.006 0.000 2.279 73 N HA 0.005 4.746 4.740 0.001 0.000 0.226 73 N C 0.158 175.665 175.510 -0.006 0.000 1.126 73 N CA -0.047 53.009 53.050 0.009 0.000 0.846 73 N CB -0.585 37.910 38.487 0.015 0.000 1.050 73 N HN 0.215 nan 8.380 nan 0.000 0.502 74 D N 2.082 122.470 120.400 -0.019 0.000 2.487 74 D HA -0.038 4.603 4.640 0.001 0.000 0.243 74 D C -1.315 174.940 176.300 -0.074 0.000 1.154 74 D CA -0.904 53.062 54.000 -0.057 0.000 0.876 74 D CB 1.666 42.436 40.800 -0.050 0.000 1.161 74 D HN 0.123 nan 8.370 nan 0.000 0.478 75 P HA -0.083 nan 4.420 nan 0.000 0.225 75 P C 1.501 178.744 177.300 -0.095 0.000 1.156 75 P CA 0.237 63.233 63.100 -0.173 0.000 0.787 75 P CB 0.500 31.886 31.700 -0.523 0.000 0.802 76 V N 1.631 121.460 119.914 -0.141 0.000 2.446 76 V HA -0.168 3.952 4.120 0.001 0.000 0.244 76 V C 2.828 178.892 176.094 -0.050 0.000 1.039 76 V CA 1.962 64.176 62.300 -0.144 0.000 1.045 76 V CB -1.075 30.529 31.823 -0.365 0.000 0.681 76 V HN 0.146 nan 8.190 nan 0.000 0.459 77 R N 0.915 121.394 120.500 -0.035 0.000 2.148 77 R HA -0.093 4.247 4.340 0.001 0.000 0.227 77 R C 2.056 178.427 176.300 0.120 0.000 1.103 77 R CA 1.233 57.356 56.100 0.037 0.000 0.983 77 R CB -0.572 29.744 30.300 0.026 0.000 0.874 77 R HN 0.336 nan 8.270 nan 0.000 0.451 78 K N 0.985 121.469 120.400 0.140 0.000 2.097 78 K HA -0.145 4.176 4.320 0.001 0.000 0.206 78 K C 2.112 178.936 176.600 0.373 0.000 1.049 78 K CA 1.818 58.260 56.287 0.259 0.000 0.933 78 K CB -0.012 32.651 32.500 0.271 0.000 0.717 78 K HN 0.411 nan 8.250 nan 0.000 0.442 79 Q N -0.781 119.187 119.800 0.280 0.000 2.311 79 Q HA 0.009 4.350 4.340 0.001 0.000 0.203 79 Q C 1.740 177.912 176.000 0.286 0.000 0.954 79 Q CA 0.946 56.927 55.803 0.297 0.000 0.885 79 Q CB 0.321 29.239 28.738 0.300 0.000 0.963 79 Q HN 0.279 nan 8.270 nan 0.000 0.471 80 A N 0.399 123.383 122.820 0.273 0.000 1.963 80 A HA 0.203 4.524 4.320 0.001 0.000 0.207 80 A C 0.919 178.619 177.584 0.194 0.000 1.243 80 A CA 0.015 52.203 52.037 0.252 0.000 0.728 80 A CB 0.450 19.606 19.000 0.261 0.000 0.895 80 A HN 0.148 nan 8.150 nan 0.000 0.467 81 I N 1.697 122.372 120.570 0.175 0.000 2.321 81 I HA 0.285 4.456 4.170 0.001 0.000 0.291 81 I C -2.606 173.604 176.117 0.156 0.000 0.998 81 I CA -2.310 59.076 61.300 0.144 0.000 1.227 81 I CB 1.714 39.780 38.000 0.110 0.000 1.368 81 I HN 0.030 nan 8.210 nan 0.000 0.466 82 P HA 0.073 nan 4.420 nan 0.000 0.268 82 P C -0.393 176.962 177.300 0.092 0.000 1.205 82 P CA -0.079 63.100 63.100 0.132 0.000 0.771 82 P CB 0.577 32.335 31.700 0.097 0.000 0.858 83 T N -1.552 113.048 114.554 0.075 0.000 2.942 83 T HA 0.602 4.952 4.350 0.001 0.000 0.289 83 T C 1.151 175.822 174.700 -0.048 0.000 1.044 83 T CA -0.453 61.644 62.100 -0.005 0.000 1.023 83 T CB 1.512 70.345 68.868 -0.058 0.000 1.123 83 T HN 0.208 nan 8.240 nan 0.000 0.512 84 A N 0.873 123.653 122.820 -0.067 0.000 2.076 84 A HA 0.078 4.398 4.320 0.001 0.000 0.220 84 A C 2.191 179.697 177.584 -0.131 0.000 1.160 84 A CA 1.144 53.136 52.037 -0.074 0.000 0.653 84 A CB -1.137 17.828 19.000 -0.058 0.000 0.801 84 A HN 0.854 nan 8.150 nan 0.000 0.455 85 L N -0.691 120.377 121.223 -0.258 0.000 2.265 85 L HA -0.196 4.144 4.340 0.001 0.000 0.215 85 L C 2.196 178.865 176.870 -0.336 0.000 1.117 85 L CA 1.272 55.861 54.840 -0.418 0.000 0.782 85 L CB -0.657 40.904 42.059 -0.831 0.000 0.914 85 L HN 0.474 nan 8.230 nan 0.000 0.441 86 E N 0.030 120.122 120.200 -0.179 0.000 2.333 86 E HA -0.178 4.173 4.350 0.001 0.000 0.198 86 E C 1.631 178.262 176.600 0.052 0.000 1.007 86 E CA 0.629 57.073 56.400 0.072 0.000 0.845 86 E CB 0.038 29.823 29.700 0.140 0.000 0.766 86 E HN 0.323 nan 8.360 nan 0.000 0.507 87 L N 0.603 121.825 121.223 -0.002 0.000 2.591 87 L HA 0.043 4.383 4.340 0.001 0.000 0.228 87 L C -0.039 176.835 176.870 0.007 0.000 1.133 87 L CA 0.733 55.576 54.840 0.006 0.000 0.880 87 L CB -0.417 41.637 42.059 -0.008 0.000 1.033 87 L HN -0.048 nan 8.230 nan 0.000 0.450 88 N N 0.281 118.983 118.700 0.004 0.000 2.420 88 N HA 0.183 4.924 4.740 0.001 0.000 0.249 88 N C -0.245 175.290 175.510 0.041 0.000 1.033 88 N CA -0.268 52.789 53.050 0.012 0.000 0.944 88 N CB 0.698 39.181 38.487 -0.008 0.000 1.113 88 N HN -0.018 nan 8.380 nan 0.000 0.502 89 K N 1.903 122.324 120.400 0.035 0.000 2.258 89 K HA 0.387 4.707 4.320 0.001 0.000 0.284 89 K C -0.244 176.379 176.600 0.039 0.000 1.051 89 K CA -0.367 55.945 56.287 0.042 0.000 0.923 89 K CB 1.119 33.638 32.500 0.032 0.000 1.046 89 K HN 0.486 nan 8.250 nan 0.000 0.474 90 A N 2.282 125.130 122.820 0.047 0.000 2.304 90 A HA 0.473 4.793 4.320 0.001 0.000 0.271 90 A C 1.204 178.808 177.584 0.033 0.000 1.091 90 A CA 0.117 52.178 52.037 0.040 0.000 0.812 90 A CB 0.660 19.689 19.000 0.048 0.000 1.056 90 A HN 0.876 nan 8.150 nan 0.000 0.489 91 A N 1.121 123.957 122.820 0.027 0.000 1.978 91 A HA 0.087 4.408 4.320 0.001 0.000 0.220 91 A C 2.155 179.754 177.584 0.024 0.000 1.170 91 A CA 2.376 54.427 52.037 0.023 0.000 0.636 91 A CB -0.848 18.164 19.000 0.019 0.000 0.810 91 A HN 1.698 nan 8.150 nan 0.000 0.448 92 A N -0.573 122.264 122.820 0.027 0.000 2.167 92 A HA 0.107 4.428 4.320 0.001 0.000 0.214 92 A C 0.451 178.054 177.584 0.032 0.000 1.151 92 A CA 0.424 52.477 52.037 0.027 0.000 0.735 92 A CB -0.300 18.717 19.000 0.028 0.000 0.802 92 A HN 0.430 nan 8.150 nan 0.000 0.467 93 D N -0.523 119.899 120.400 0.037 0.000 2.382 93 D HA 0.506 5.146 4.640 0.001 0.000 0.240 93 D C -0.348 175.975 176.300 0.037 0.000 1.146 93 D CA 0.704 54.729 54.000 0.042 0.000 0.897 93 D CB 0.818 41.647 40.800 0.048 0.000 1.197 93 D HN 0.204 nan 8.370 nan 0.000 0.432 94 L N 0.838 122.084 121.223 0.039 0.000 2.466 94 L HA 0.217 4.558 4.340 0.001 0.000 0.258 94 L C 1.303 178.194 176.870 0.035 0.000 0.973 94 L CA -0.682 54.180 54.840 0.038 0.000 0.826 94 L CB 2.368 44.456 42.059 0.048 0.000 1.372 94 L HN 0.352 nan 8.230 nan 0.000 0.409 95 E N 0.658 120.874 120.200 0.027 0.000 2.031 95 E HA -0.209 4.142 4.350 0.001 0.000 0.193 95 E C 0.116 176.729 176.600 0.022 0.000 0.994 95 E CA 1.466 57.880 56.400 0.022 0.000 0.800 95 E CB 0.331 30.037 29.700 0.010 0.000 0.752 95 E HN 0.592 nan 8.360 nan 0.000 0.447 96 D N -0.397 120.015 120.400 0.020 0.000 2.634 96 D HA 0.122 4.762 4.640 0.001 0.000 0.318 96 D C -1.895 174.457 176.300 0.087 0.000 1.226 96 D CA -2.140 51.875 54.000 0.025 0.000 0.899 96 D CB 1.054 41.843 40.800 -0.020 0.000 1.025 96 D HN 0.047 nan 8.370 nan 0.000 0.501 97 P HA -0.109 nan 4.420 nan 0.000 0.219 97 P C 1.170 178.501 177.300 0.053 0.000 1.146 97 P CA 0.687 63.825 63.100 0.064 0.000 0.808 97 P CB 0.396 32.109 31.700 0.021 0.000 0.779 98 L N -2.313 118.934 121.223 0.040 0.000 2.628 98 L HA 0.210 4.550 4.340 0.001 0.000 0.229 98 L C 0.346 177.253 176.870 0.062 0.000 1.137 98 L CA -0.155 54.680 54.840 -0.009 0.000 0.909 98 L CB -1.305 40.725 42.059 -0.047 0.000 1.137 98 L HN 0.006 nan 8.230 nan 0.000 0.470 99 H N -0.082 118.943 119.070 -0.075 0.000 2.822 99 H HA -0.207 4.349 4.556 0.001 0.000 0.295 99 H C 1.426 176.698 175.328 -0.093 0.000 1.151 99 H CA 0.795 56.796 56.048 -0.078 0.000 1.151 99 H CB -1.719 27.995 29.762 -0.079 0.000 1.343 99 H HN 0.469 nan 8.280 nan 0.000 0.382 100 E N -0.269 119.929 120.200 -0.004 0.000 2.209 100 E HA -0.152 4.198 4.350 0.001 0.000 0.196 100 E C 1.233 177.776 176.600 -0.095 0.000 0.993 100 E CA 1.360 57.720 56.400 -0.066 0.000 0.819 100 E CB 0.084 29.728 29.700 -0.094 0.000 0.745 100 E HN 0.537 nan 8.360 nan 0.000 0.477 101 D N -0.962 119.376 120.400 -0.102 0.000 2.354 101 D HA -0.003 4.638 4.640 0.001 0.000 0.209 101 D C 1.392 177.621 176.300 -0.119 0.000 1.015 101 D CA 0.680 54.609 54.000 -0.118 0.000 0.867 101 D CB 0.219 40.952 40.800 -0.112 0.000 0.933 101 D HN 0.050 nan 8.370 nan 0.000 0.520 102 T N 0.200 114.678 114.554 -0.127 0.000 3.010 102 T HA -0.019 4.331 4.350 0.001 0.000 0.252 102 T C 0.572 175.224 174.700 -0.080 0.000 1.047 102 T CA 0.385 62.406 62.100 -0.132 0.000 1.140 102 T CB 0.162 68.889 68.868 -0.236 0.000 0.885 102 T HN -0.041 nan 8.240 nan 0.000 0.464 103 D N 2.366 122.732 120.400 -0.057 0.000 3.038 103 D HA 0.232 4.872 4.640 0.001 0.000 0.243 103 D C -0.266 175.991 176.300 -0.072 0.000 1.245 103 D CA 0.176 54.143 54.000 -0.055 0.000 0.871 103 D CB -0.029 40.741 40.800 -0.050 0.000 1.089 103 D HN 0.168 nan 8.370 nan 0.000 0.464 104 S N 1.043 116.686 115.700 -0.096 0.000 2.745 104 S HA 0.329 4.800 4.470 0.001 0.000 0.283 104 S C -1.678 172.825 174.600 -0.162 0.000 1.170 104 S CA -1.324 56.798 58.200 -0.131 0.000 1.119 104 S CB 1.361 64.486 63.200 -0.124 0.000 1.035 104 S HN -0.123 nan 8.310 nan 0.000 0.483 105 P HA 0.017 nan 4.420 nan 0.000 0.218 105 P C 0.216 177.381 177.300 -0.226 0.000 1.149 105 P CA 0.909 63.833 63.100 -0.293 0.000 0.817 105 P CB -0.179 31.114 31.700 -0.677 0.000 0.785 106 V N -5.970 113.801 119.914 -0.239 0.000 3.049 106 V HA 0.545 4.665 4.120 0.001 0.000 0.309 106 V C -3.121 172.904 176.094 -0.114 0.000 1.148 106 V CA -3.380 58.841 62.300 -0.132 0.000 0.990 106 V CB 1.268 33.037 31.823 -0.090 0.000 1.039 106 V HN -0.333 nan 8.190 nan 0.000 0.430 107 P HA 0.283 nan 4.420 nan 0.000 0.262 107 P C 1.071 178.327 177.300 -0.074 0.000 1.182 107 P CA 2.054 65.113 63.100 -0.068 0.000 0.761 107 P CB 0.551 32.230 31.700 -0.034 0.000 0.795 108 G N 2.137 110.870 108.800 -0.112 0.000 2.225 108 G HA2 -0.195 3.765 3.960 0.001 0.000 0.254 108 G HA3 -0.195 3.765 3.960 0.001 0.000 0.254 108 G C -0.258 174.566 174.900 -0.126 0.000 0.988 108 G CA -0.275 44.747 45.100 -0.129 0.000 0.625 108 G HN 0.595 nan 8.290 nan 0.000 0.527 109 L N 2.251 123.400 121.223 -0.124 0.000 2.333 109 L HA 0.760 5.101 4.340 0.001 0.000 0.280 109 L C -0.572 176.217 176.870 -0.134 0.000 1.004 109 L CA -0.002 54.766 54.840 -0.120 0.000 0.820 109 L CB 1.448 43.426 42.059 -0.134 0.000 1.247 109 L HN 0.063 nan 8.230 nan 0.000 0.416 110 T N 4.222 118.722 114.554 -0.090 0.000 2.770 110 T HA 0.314 4.664 4.350 0.001 0.000 0.283 110 T C -0.505 174.213 174.700 0.029 0.000 0.988 110 T CA -0.103 61.963 62.100 -0.058 0.000 0.957 110 T CB 0.364 69.195 68.868 -0.062 0.000 0.930 110 T HN 0.536 nan 8.240 nan 0.000 0.443 111 H N 2.891 121.910 119.070 -0.085 0.000 2.691 111 H HA 0.403 4.960 4.556 0.001 0.000 0.281 111 H C 1.014 176.326 175.328 -0.028 0.000 1.121 111 H CA -0.703 55.341 56.048 -0.007 0.000 1.254 111 H CB 0.447 30.237 29.762 0.047 0.000 1.390 111 H HN 0.596 nan 8.280 nan 0.000 0.491 112 R N 3.357 123.936 120.500 0.132 0.000 2.119 112 R HA 0.101 4.442 4.340 0.001 0.000 0.202 112 R C -0.419 175.821 176.300 -0.100 0.000 1.114 112 R CA 0.139 56.164 56.100 -0.125 0.000 1.089 112 R CB 0.282 30.368 30.300 -0.356 0.000 1.000 112 R HN 0.415 nan 8.270 nan 0.000 0.487 113 Y N 0.593 120.977 120.300 0.139 0.000 2.326 113 Y HA 0.242 4.792 4.550 0.001 0.000 0.324 113 Y C -1.512 174.482 175.900 0.158 0.000 1.291 113 Y CA -2.510 55.655 58.100 0.108 0.000 1.348 113 Y CB 0.775 39.297 38.460 0.103 0.000 1.294 113 Y HN 0.076 nan 8.280 nan 0.000 0.525 114 P HA -0.175 nan 4.420 nan 0.000 0.215 114 P C 0.330 177.819 177.300 0.315 0.000 1.153 114 P CA 1.933 65.169 63.100 0.227 0.000 0.853 114 P CB 0.198 31.987 31.700 0.147 0.000 0.788 115 D N -1.742 118.797 120.400 0.232 0.000 2.501 115 D HA 0.057 4.697 4.640 0.001 0.000 0.224 115 D C 0.417 176.772 176.300 0.092 0.000 1.202 115 D CA -0.246 53.837 54.000 0.140 0.000 0.829 115 D CB 0.118 40.958 40.800 0.066 0.000 1.023 115 D HN 0.246 nan 8.370 nan 0.000 0.499 116 R N -1.911 118.666 120.500 0.130 0.000 2.716 116 R HA 0.739 5.080 4.340 0.001 0.000 0.271 116 R C -2.065 174.275 176.300 0.067 0.000 1.028 116 R CA -0.972 55.166 56.100 0.063 0.000 0.883 116 R CB 1.313 31.651 30.300 0.063 0.000 1.250 116 R HN -0.118 nan 8.270 nan 0.000 0.465 117 V N 1.204 121.137 119.914 0.031 0.000 3.087 117 V HA 0.474 4.595 4.120 0.001 0.000 0.306 117 V C -1.497 174.623 176.094 0.043 0.000 1.187 117 V CA -0.967 61.338 62.300 0.008 0.000 0.999 117 V CB 2.493 34.270 31.823 -0.077 0.000 1.049 117 V HN 0.686 nan 8.190 nan 0.000 0.431 118 L N 4.703 125.947 121.223 0.034 0.000 2.296 118 L HA 0.669 5.009 4.340 0.001 0.000 0.286 118 L C -1.117 175.744 176.870 -0.015 0.000 1.023 118 L CA 0.052 54.904 54.840 0.019 0.000 0.812 118 L CB 1.310 43.378 42.059 0.015 0.000 1.223 118 L HN 0.629 nan 8.230 nan 0.000 0.421 119 L N 6.087 127.305 121.223 -0.008 0.000 2.345 119 L HA 0.395 4.735 4.340 0.001 0.000 0.274 119 L C -1.321 175.543 176.870 -0.009 0.000 0.999 119 L CA -0.890 53.941 54.840 -0.015 0.000 0.849 119 L CB 1.424 43.484 42.059 0.002 0.000 1.220 119 L HN 0.535 nan 8.230 nan 0.000 0.422 120 L N 5.884 127.083 121.223 -0.041 0.000 2.369 120 L HA 0.145 4.485 4.340 0.001 0.000 0.279 120 L C 0.979 177.890 176.870 0.068 0.000 1.108 120 L CA 0.654 55.489 54.840 -0.007 0.000 0.852 120 L CB 1.037 42.981 42.059 -0.192 0.000 1.169 120 L HN 0.617 nan 8.230 nan 0.000 0.452 121 I N -1.064 119.567 120.570 0.102 0.000 4.070 121 I HA 0.302 4.473 4.170 0.001 0.000 0.328 121 I C 0.010 176.197 176.117 0.117 0.000 1.298 121 I CA 0.127 61.483 61.300 0.094 0.000 1.173 121 I CB 0.463 38.498 38.000 0.060 0.000 1.051 121 I HN 0.497 nan 8.210 nan 0.000 0.409 122 T N 0.458 115.112 114.554 0.166 0.000 2.840 122 T HA 0.368 4.719 4.350 0.001 0.000 0.317 122 T C -1.187 173.596 174.700 0.138 0.000 1.401 122 T CA -0.745 61.429 62.100 0.123 0.000 1.028 122 T CB 2.255 71.157 68.868 0.057 0.000 1.317 122 T HN 0.321 nan 8.240 nan 0.000 0.495 129 C N 3.755 123.013 119.300 -0.070 0.000 2.592 129 C HA 0.042 4.502 4.460 0.001 0.000 0.408 129 C C 1.915 176.830 174.990 -0.124 0.000 1.436 129 C CA -0.459 58.449 59.018 -0.184 0.000 1.595 129 C CB 0.007 27.435 27.740 -0.520 0.000 2.487 129 C HN 0.811 nan 8.230 nan 0.000 0.610 130 R N 2.286 122.814 120.500 0.047 0.000 2.170 130 R HA -0.108 4.232 4.340 0.001 0.000 0.242 130 R C 1.924 178.282 176.300 0.096 0.000 1.145 130 R CA 1.394 57.597 56.100 0.172 0.000 0.984 130 R CB -0.662 29.875 30.300 0.394 0.000 0.869 130 R HN 0.942 nan 8.270 nan 0.000 0.455 131 H N -2.423 116.497 119.070 -0.249 0.000 2.539 131 H HA 0.143 4.699 4.556 0.001 0.000 0.269 131 H C 0.027 175.280 175.328 -0.126 0.000 0.980 131 H CA -0.483 55.319 56.048 -0.410 0.000 1.152 131 H CB -0.898 28.336 29.762 -0.880 0.000 1.407 131 H HN -0.057 nan 8.280 nan 0.000 0.564 132 C N 4.311 123.397 119.300 -0.355 0.000 2.106 132 C HA -0.094 4.367 4.460 0.001 0.000 0.402 132 C C 2.120 177.074 174.990 -0.060 0.000 1.548 132 C CA 0.996 59.897 59.018 -0.194 0.000 1.432 132 C CB -0.934 26.756 27.740 -0.083 0.000 2.584 132 C HN 0.739 nan 8.230 nan 0.000 0.604 133 T N 3.871 118.391 114.554 -0.057 0.000 2.759 133 T HA -0.221 4.130 4.350 0.001 0.000 0.269 133 T C 1.579 176.275 174.700 -0.006 0.000 1.042 133 T CA 1.342 63.420 62.100 -0.035 0.000 1.140 133 T CB -0.132 68.687 68.868 -0.083 0.000 0.864 133 T HN 0.769 nan 8.240 nan 0.000 0.455 134 R N 1.524 122.030 120.500 0.010 0.000 2.568 134 R HA 0.205 4.546 4.340 0.001 0.000 0.288 134 R C 2.109 178.472 176.300 0.106 0.000 1.077 134 R CA -0.298 55.845 56.100 0.071 0.000 1.102 134 R CB -0.063 30.303 30.300 0.110 0.000 1.278 134 R HN 0.430 nan 8.270 nan 0.000 0.560 135 R N 0.402 120.935 120.500 0.055 0.000 2.285 135 R HA -0.139 4.201 4.340 0.001 0.000 0.213 135 R C 1.237 177.556 176.300 0.031 0.000 1.068 135 R CA 1.186 57.304 56.100 0.031 0.000 1.004 135 R CB -0.245 30.069 30.300 0.023 0.000 0.873 135 R HN 0.262 nan 8.270 nan 0.000 0.467 136 R N -0.386 120.154 120.500 0.066 0.000 2.189 136 R HA -0.068 4.272 4.340 0.001 0.000 0.218 136 R C 1.294 177.664 176.300 0.116 0.000 1.074 136 R CA 1.219 57.360 56.100 0.068 0.000 0.991 136 R CB -0.317 30.022 30.300 0.065 0.000 0.883 136 R HN 0.373 nan 8.270 nan 0.000 0.457 137 F N 1.125 121.057 119.950 -0.030 0.000 2.537 137 F HA 0.451 4.979 4.527 0.001 0.000 0.275 137 F C 0.600 176.388 175.800 -0.021 0.000 0.947 137 F CA 0.111 58.096 58.000 -0.025 0.000 1.238 137 F CB 0.236 39.226 39.000 -0.017 0.000 1.071 137 F HN 0.031 nan 8.300 nan 0.000 0.749 138 A N 0.849 123.591 122.820 -0.130 0.000 2.546 138 A HA 0.354 4.675 4.320 0.001 0.000 0.243 138 A C 1.402 178.813 177.584 -0.289 0.000 1.063 138 A CA 0.729 52.662 52.037 -0.173 0.000 0.757 138 A CB -1.189 17.869 19.000 0.097 0.000 0.991 138 A HN 1.496 nan 8.150 nan 0.000 0.503 139 G N 1.192 109.809 108.800 -0.304 0.000 2.189 139 G HA2 -0.305 3.655 3.960 0.001 0.000 0.267 139 G HA3 -0.305 3.655 3.960 0.001 0.000 0.267 139 G C 0.946 175.622 174.900 -0.373 0.000 0.975 139 G CA 0.771 45.540 45.100 -0.553 0.000 0.644 139 G HN 0.738 nan 8.290 nan 0.000 0.537 140 Q N 0.557 120.162 119.800 -0.325 0.000 2.045 140 Q HA -0.117 4.223 4.340 0.001 0.000 0.206 140 Q C 2.918 178.818 176.000 -0.166 0.000 0.991 140 Q CA 2.512 58.183 55.803 -0.219 0.000 0.851 140 Q CB -0.475 28.153 28.738 -0.184 0.000 0.911 140 Q HN 1.028 nan 8.270 nan 0.000 0.418 141 S N -1.239 114.363 115.700 -0.163 0.000 2.512 141 S HA 0.052 4.522 4.470 0.001 0.000 0.216 141 S C 0.231 174.784 174.600 -0.077 0.000 1.006 141 S CA 0.543 58.683 58.200 -0.100 0.000 0.915 141 S CB 0.477 63.633 63.200 -0.073 0.000 0.824 141 S HN 0.270 nan 8.310 nan 0.000 0.497 142 D N 1.022 121.373 120.400 -0.082 0.000 2.699 142 D HA -0.137 4.504 4.640 0.001 0.000 0.239 142 D C -0.751 175.554 176.300 0.009 0.000 1.136 142 D CA 1.230 55.238 54.000 0.014 0.000 0.668 142 D CB -1.355 39.466 40.800 0.034 0.000 1.060 142 D HN 0.587 nan 8.370 nan 0.000 0.429 143 D N -1.612 118.776 120.400 -0.020 0.000 2.653 143 D HA 0.398 5.038 4.640 0.001 0.000 0.258 143 D C -0.304 175.992 176.300 -0.008 0.000 1.252 143 D CA -0.276 53.719 54.000 -0.009 0.000 0.777 143 D CB 1.204 41.996 40.800 -0.014 0.000 1.339 143 D HN -0.064 nan 8.370 nan 0.000 0.422 149 R N 0.930 121.453 120.500 0.038 0.000 2.092 149 R HA 0.135 4.476 4.340 0.001 0.000 0.231 149 R C 2.296 178.619 176.300 0.039 0.000 1.119 149 R CA 1.504 57.625 56.100 0.035 0.000 0.970 149 R CB -0.193 30.129 30.300 0.036 0.000 0.864 149 R HN 0.182 nan 8.270 nan 0.000 0.440 150 I N 0.923 121.524 120.570 0.052 0.000 2.252 150 I HA -0.250 3.920 4.170 0.001 0.000 0.245 150 I C 1.636 177.789 176.117 0.060 0.000 1.102 150 I CA 1.147 62.481 61.300 0.057 0.000 1.385 150 I CB -0.268 37.776 38.000 0.073 0.000 1.064 150 I HN 0.139 nan 8.210 nan 0.000 0.414 151 D N 1.069 121.513 120.400 0.075 0.000 2.178 151 D HA -0.153 4.487 4.640 0.001 0.000 0.201 151 D C 2.163 178.498 176.300 0.057 0.000 0.980 151 D CA 1.096 55.139 54.000 0.072 0.000 0.842 151 D CB -0.071 40.784 40.800 0.092 0.000 0.948 151 D HN 0.303 nan 8.370 nan 0.000 0.472 152 K N 0.393 120.825 120.400 0.053 0.000 2.097 152 K HA -0.040 4.280 4.320 0.001 0.000 0.206 152 K C 2.072 178.717 176.600 0.075 0.000 1.049 152 K CA 1.022 57.342 56.287 0.056 0.000 0.933 152 K CB 0.007 32.532 32.500 0.041 0.000 0.717 152 K HN 0.018 nan 8.250 nan 0.000 0.442 153 A N 1.438 124.293 122.820 0.059 0.000 1.898 153 A HA -0.107 4.213 4.320 0.001 0.000 0.216 153 A C 2.101 179.750 177.584 0.109 0.000 1.181 153 A CA 1.091 53.171 52.037 0.072 0.000 0.620 153 A CB -0.487 18.530 19.000 0.028 0.000 0.819 153 A HN 0.147 nan 8.150 nan 0.000 0.442 154 I N 0.142 120.751 120.570 0.064 0.000 2.286 154 I HA -0.265 3.905 4.170 0.001 0.000 0.248 154 I C 1.869 178.015 176.117 0.048 0.000 1.115 154 I CA 1.440 62.762 61.300 0.038 0.000 1.392 154 I CB -0.450 37.547 38.000 -0.005 0.000 1.065 154 I HN 0.244 nan 8.210 nan 0.000 0.418 155 D N 0.172 120.610 120.400 0.063 0.000 2.106 155 D HA -0.278 4.363 4.640 0.001 0.000 0.191 155 D C 1.930 178.282 176.300 0.087 0.000 0.997 155 D CA 1.575 55.613 54.000 0.064 0.000 0.834 155 D CB -0.603 40.238 40.800 0.069 0.000 0.956 155 D HN 0.402 nan 8.370 nan 0.000 0.448 156 Y N 1.163 121.474 120.300 0.018 0.000 2.114 156 Y HA -0.235 4.315 4.550 0.001 0.000 0.282 156 Y C 2.218 178.140 175.900 0.037 0.000 1.165 156 Y CA 1.505 59.621 58.100 0.026 0.000 1.148 156 Y CB -0.372 38.101 38.460 0.021 0.000 0.972 156 Y HN -0.059 nan 8.280 nan 0.000 0.504 157 I N 0.074 120.691 120.570 0.078 0.000 2.226 157 I HA -0.318 3.852 4.170 0.001 0.000 0.245 157 I C 2.767 178.922 176.117 0.064 0.000 1.100 157 I CA 1.617 62.932 61.300 0.024 0.000 1.374 157 I CB -0.488 37.553 38.000 0.069 0.000 1.057 157 I HN 0.172 nan 8.210 nan 0.000 0.413 158 R N 1.223 121.740 120.500 0.029 0.000 2.096 158 R HA -0.157 4.183 4.340 0.001 0.000 0.235 158 R C 1.576 177.930 176.300 0.089 0.000 1.127 158 R CA 1.885 58.014 56.100 0.047 0.000 0.968 158 R CB -0.282 30.017 30.300 -0.000 0.000 0.861 158 R HN 0.488 nan 8.270 nan 0.000 0.440 159 N N -0.729 117.951 118.700 -0.033 0.000 2.461 159 N HA -0.067 4.673 4.740 0.001 0.000 0.188 159 N C -0.244 175.148 175.510 -0.197 0.000 1.134 159 N CA 0.514 53.511 53.050 -0.089 0.000 0.878 159 N CB 0.627 39.060 38.487 -0.090 0.000 0.972 159 N HN 0.034 nan 8.380 nan 0.000 0.456 160 T N -0.354 114.037 114.554 -0.271 0.000 3.068 160 T HA 0.307 4.657 4.350 0.001 0.000 0.364 160 T C -2.532 171.907 174.700 -0.434 0.000 1.161 160 T CA -2.149 59.738 62.100 -0.355 0.000 1.155 160 T CB 1.121 69.666 68.868 -0.538 0.000 1.060 160 T HN -0.199 nan 8.240 nan 0.000 0.513 161 P HA -0.077 nan 4.420 nan 0.000 0.228 161 P C 1.322 178.315 177.300 -0.513 0.000 1.151 161 P CA 0.680 63.217 63.100 -0.938 0.000 0.770 161 P CB 0.070 31.502 31.700 -0.446 0.000 0.786 162 Q N -0.755 118.893 119.800 -0.253 0.000 2.451 162 Q HA 0.036 4.377 4.340 0.001 0.000 0.206 162 Q C 0.000 175.983 176.000 -0.028 0.000 0.947 162 Q CA 0.434 56.185 55.803 -0.087 0.000 0.937 162 Q CB -0.197 28.540 28.738 -0.002 0.000 1.025 162 Q HN -0.007 nan 8.270 nan 0.000 0.511 163 V N 3.594 123.473 119.914 -0.058 0.000 2.370 163 V HA 0.089 4.209 4.120 0.001 0.000 0.257 163 V C 0.893 177.043 176.094 0.094 0.000 1.064 163 V CA -0.067 62.236 62.300 0.005 0.000 0.975 163 V CB 0.446 32.249 31.823 -0.032 0.000 1.067 163 V HN 0.485 nan 8.190 nan 0.000 0.485 164 R N 1.985 122.517 120.500 0.054 0.000 2.365 164 R HA 0.329 4.669 4.340 0.001 0.000 0.223 164 R C 0.049 176.359 176.300 0.016 0.000 0.899 164 R CA -0.259 55.874 56.100 0.055 0.000 1.059 164 R CB 0.571 30.890 30.300 0.032 0.000 1.086 164 R HN 0.548 nan 8.270 nan 0.000 0.522 165 D N 0.798 121.200 120.400 0.003 0.000 2.788 165 D HA 0.255 4.895 4.640 0.001 0.000 0.247 165 D C -1.458 174.839 176.300 -0.005 0.000 1.236 165 D CA -0.700 53.287 54.000 -0.021 0.000 0.898 165 D CB 2.481 43.251 40.800 -0.050 0.000 1.401 165 D HN -0.087 nan 8.370 nan 0.000 0.549 166 V N 4.843 124.756 119.914 -0.002 0.000 2.407 166 V HA 0.343 4.463 4.120 0.001 0.000 0.291 166 V C 0.113 176.216 176.094 0.015 0.000 1.018 166 V CA -0.837 61.467 62.300 0.006 0.000 0.842 166 V CB 1.794 33.616 31.823 -0.002 0.000 0.996 166 V HN 0.554 nan 8.190 nan 0.000 0.426 167 L N 6.258 127.498 121.223 0.029 0.000 2.260 167 L HA 0.535 4.875 4.340 0.001 0.000 0.289 167 L C -0.696 176.194 176.870 0.033 0.000 1.057 167 L CA -0.473 54.392 54.840 0.043 0.000 0.811 167 L CB 1.019 43.118 42.059 0.067 0.000 1.184 167 L HN 0.558 nan 8.230 nan 0.000 0.429 168 L N 5.002 126.243 121.223 0.030 0.000 2.265 168 L HA 0.410 4.750 4.340 0.001 0.000 0.288 168 L C 0.219 177.110 176.870 0.036 0.000 1.058 168 L CA 0.193 55.048 54.840 0.025 0.000 0.809 168 L CB 1.337 43.403 42.059 0.011 0.000 1.179 168 L HN 0.629 nan 8.230 nan 0.000 0.429 169 S N 1.469 117.193 115.700 0.040 0.000 2.929 169 S HA 0.952 5.422 4.470 0.001 0.000 0.311 169 S C -0.268 174.380 174.600 0.080 0.000 1.213 169 S CA 0.242 58.474 58.200 0.053 0.000 0.908 169 S CB 1.697 64.928 63.200 0.050 0.000 1.287 169 S HN 0.876 nan 8.310 nan 0.000 0.594 170 G N 0.186 109.057 108.800 0.118 0.000 2.520 170 G HA2 0.368 4.328 3.960 0.001 0.000 0.067 170 G HA3 0.368 4.328 3.960 0.001 0.000 0.067 170 G C 0.723 175.826 174.900 0.339 0.000 0.977 170 G CA 0.640 45.899 45.100 0.265 0.000 1.152 170 G HN 1.323 nan 8.290 nan 0.000 0.479 171 G N -0.134 108.848 108.800 0.304 0.000 2.609 171 G HA2 0.306 4.266 3.960 0.001 0.000 0.167 171 G HA3 0.306 4.266 3.960 0.001 0.000 0.167 171 G C -0.289 174.651 174.900 0.067 0.000 1.668 171 G CA 1.294 46.471 45.100 0.129 0.000 0.886 171 G HN 0.599 nan 8.290 nan 0.000 0.378 172 D N 0.267 120.671 120.400 0.008 0.000 2.414 172 D HA 0.504 5.145 4.640 0.001 0.000 0.232 172 D C 1.100 177.382 176.300 -0.030 0.000 1.070 172 D CA -0.056 53.924 54.000 -0.033 0.000 0.839 172 D CB 1.555 42.293 40.800 -0.103 0.000 1.079 172 D HN 0.192 nan 8.370 nan 0.000 0.521 173 A N 4.174 126.985 122.820 -0.016 0.000 2.121 173 A HA -0.044 4.276 4.320 0.001 0.000 0.218 173 A C 1.922 179.470 177.584 -0.060 0.000 1.154 173 A CA 0.686 52.714 52.037 -0.016 0.000 0.679 173 A CB -0.161 18.840 19.000 0.002 0.000 0.795 173 A HN 0.699 nan 8.150 nan 0.000 0.458 174 L N -0.284 120.873 121.223 -0.109 0.000 2.612 174 L HA 0.114 4.454 4.340 0.001 0.000 0.230 174 L C 0.762 177.469 176.870 -0.271 0.000 1.140 174 L CA -0.218 54.504 54.840 -0.197 0.000 0.896 174 L CB -0.059 41.857 42.059 -0.238 0.000 1.065 174 L HN 0.239 nan 8.230 nan 0.000 0.447 175 L N 0.752 121.880 121.223 -0.158 0.000 2.779 175 L HA 0.225 4.566 4.340 0.001 0.000 0.239 175 L C 0.008 176.884 176.870 0.010 0.000 1.245 175 L CA 0.432 55.221 54.840 -0.084 0.000 1.064 175 L CB 0.028 42.060 42.059 -0.044 0.000 1.350 175 L HN -0.005 nan 8.230 nan 0.000 0.455 176 V N -0.932 118.967 119.914 -0.025 0.000 2.962 176 V HA 0.404 4.525 4.120 0.001 0.000 0.313 176 V C 0.291 176.427 176.094 0.069 0.000 1.099 176 V CA -0.690 61.635 62.300 0.041 0.000 0.971 176 V CB 2.770 34.602 31.823 0.014 0.000 1.028 176 V HN 0.506 nan 8.190 nan 0.000 0.430 177 S N 2.283 118.059 115.700 0.127 0.000 2.576 177 S HA 0.070 4.541 4.470 0.001 0.000 0.272 177 S C 0.748 175.398 174.600 0.084 0.000 1.352 177 S CA -0.089 58.209 58.200 0.163 0.000 1.021 177 S CB 0.567 63.844 63.200 0.129 0.000 0.887 177 S HN 0.737 nan 8.310 nan 0.000 0.542 178 D N 1.562 122.019 120.400 0.095 0.000 2.149 178 D HA -0.129 4.511 4.640 0.001 0.000 0.194 178 D C 1.792 178.125 176.300 0.056 0.000 1.001 178 D CA 1.894 55.927 54.000 0.055 0.000 0.849 178 D CB -0.395 40.447 40.800 0.069 0.000 0.939 178 D HN 0.752 nan 8.370 nan 0.000 0.449 179 E N -0.207 120.033 120.200 0.066 0.000 2.077 179 E HA -0.097 4.253 4.350 0.001 0.000 0.193 179 E C 2.206 178.847 176.600 0.068 0.000 0.989 179 E CA 1.237 57.675 56.400 0.063 0.000 0.800 179 E CB -0.555 29.173 29.700 0.048 0.000 0.746 179 E HN 0.211 nan 8.360 nan 0.000 0.452 180 T N 1.225 115.811 114.554 0.053 0.000 2.708 180 T HA -0.085 4.265 4.350 0.001 0.000 0.266 180 T C 1.806 176.557 174.700 0.085 0.000 1.037 180 T CA 0.701 62.834 62.100 0.056 0.000 1.146 180 T CB -0.251 68.639 68.868 0.037 0.000 0.865 180 T HN 0.066 nan 8.240 nan 0.000 0.435 181 L N 0.725 121.973 121.223 0.041 0.000 1.994 181 L HA -0.135 4.205 4.340 0.001 0.000 0.208 181 L C 2.803 179.652 176.870 -0.035 0.000 1.071 181 L CA 1.883 56.723 54.840 0.001 0.000 0.745 181 L CB -0.490 41.554 42.059 -0.025 0.000 0.892 181 L HN 0.390 nan 8.230 nan 0.000 0.431 182 E N -0.893 119.296 120.200 -0.018 0.000 2.097 182 E HA -0.338 4.013 4.350 0.001 0.000 0.196 182 E C 2.125 178.672 176.600 -0.089 0.000 1.000 182 E CA 1.806 58.159 56.400 -0.077 0.000 0.804 182 E CB -0.374 29.357 29.700 0.052 0.000 0.740 182 E HN 0.519 nan 8.360 nan 0.000 0.454 183 Y N 0.815 121.063 120.300 -0.086 0.000 2.128 183 Y HA -0.242 4.308 4.550 0.001 0.000 0.284 183 Y C 1.960 177.800 175.900 -0.101 0.000 1.154 183 Y CA 2.129 60.188 58.100 -0.070 0.000 1.149 183 Y CB -0.106 38.334 38.460 -0.034 0.000 0.976 183 Y HN 0.048 nan 8.280 nan 0.000 0.505 184 I N -0.166 120.378 120.570 -0.043 0.000 2.202 184 I HA -0.320 3.850 4.170 0.001 0.000 0.242 184 I C 2.310 178.286 176.117 -0.235 0.000 1.091 184 I CA 1.502 62.727 61.300 -0.126 0.000 1.368 184 I CB -0.392 37.604 38.000 -0.008 0.000 1.058 184 I HN 0.256 nan 8.210 nan 0.000 0.410 185 I N 0.813 121.214 120.570 -0.282 0.000 2.179 185 I HA -0.285 3.886 4.170 0.001 0.000 0.242 185 I C 2.826 178.634 176.117 -0.514 0.000 1.088 185 I CA 1.359 62.422 61.300 -0.394 0.000 1.357 185 I CB -0.518 37.171 38.000 -0.518 0.000 1.051 185 I HN 0.193 nan 8.210 nan 0.000 0.409 186 A N 0.636 123.077 122.820 -0.632 0.000 1.908 186 A HA -0.267 4.053 4.320 0.001 0.000 0.218 186 A C 2.327 179.771 177.584 -0.233 0.000 1.181 186 A CA 1.875 53.686 52.037 -0.377 0.000 0.627 186 A CB -0.506 18.386 19.000 -0.182 0.000 0.818 186 A HN 0.291 nan 8.150 nan 0.000 0.445 187 K N -0.559 119.647 120.400 -0.324 0.000 2.057 187 K HA -0.034 4.286 4.320 0.001 0.000 0.207 187 K C 1.783 178.268 176.600 -0.192 0.000 1.049 187 K CA 1.348 57.463 56.287 -0.287 0.000 0.931 187 K CB -0.295 31.959 32.500 -0.410 0.000 0.714 187 K HN 0.506 nan 8.250 nan 0.000 0.440 188 L N 0.273 121.386 121.223 -0.184 0.000 2.156 188 L HA -0.100 4.241 4.340 0.001 0.000 0.208 188 L C 2.076 178.878 176.870 -0.114 0.000 1.095 188 L CA 0.792 55.550 54.840 -0.136 0.000 0.770 188 L CB -0.180 41.810 42.059 -0.115 0.000 0.914 188 L HN 0.069 nan 8.230 nan 0.000 0.439 189 R N -0.064 120.381 120.500 -0.091 0.000 2.323 189 R HA -0.090 4.251 4.340 0.001 0.000 0.198 189 R C 1.538 177.819 176.300 -0.032 0.000 0.988 189 R CA 0.394 56.482 56.100 -0.020 0.000 1.041 189 R CB -0.002 30.357 30.300 0.098 0.000 0.926 189 R HN 0.288 nan 8.270 nan 0.000 0.476 190 E N 0.588 120.746 120.200 -0.071 0.000 2.285 190 E HA 0.073 4.423 4.350 0.001 0.000 0.194 190 E C 0.059 176.601 176.600 -0.097 0.000 0.997 190 E CA 0.431 56.789 56.400 -0.070 0.000 0.845 190 E CB 0.263 29.912 29.700 -0.085 0.000 0.782 190 E HN 0.172 nan 8.360 nan 0.000 0.491 191 I N 1.480 121.961 120.570 -0.148 0.000 2.297 191 I HA 0.136 4.306 4.170 0.001 0.000 0.291 191 I C -1.726 174.226 176.117 -0.275 0.000 1.033 191 I CA -1.877 59.269 61.300 -0.257 0.000 1.253 191 I CB 1.426 39.212 38.000 -0.356 0.000 1.396 191 I HN -0.074 nan 8.210 nan 0.000 0.476 192 P HA -0.212 nan 4.420 nan 0.000 0.216 192 P C 1.267 178.529 177.300 -0.062 0.000 1.150 192 P CA 1.554 64.602 63.100 -0.087 0.000 0.843 192 P CB -0.106 31.583 31.700 -0.018 0.000 0.787 193 H N -2.324 116.737 119.070 -0.015 0.000 2.548 193 H HA 0.116 4.672 4.556 0.001 0.000 0.268 193 H C 0.134 175.452 175.328 -0.016 0.000 0.975 193 H CA 0.083 56.121 56.048 -0.016 0.000 1.195 193 H CB -0.681 29.066 29.762 -0.024 0.000 1.397 193 H HN -0.105 nan 8.280 nan 0.000 0.572 194 V N 3.208 123.042 119.914 -0.134 0.000 2.403 194 V HA -0.046 4.074 4.120 0.001 0.000 0.265 194 V C 0.757 176.847 176.094 -0.006 0.000 1.034 194 V CA 0.388 62.661 62.300 -0.045 0.000 1.036 194 V CB 0.769 32.530 31.823 -0.104 0.000 1.032 194 V HN 0.440 nan 8.190 nan 0.000 0.478 195 E N 4.266 124.478 120.200 0.020 0.000 2.038 195 E HA 0.131 4.481 4.350 0.001 0.000 0.190 195 E C 0.274 176.896 176.600 0.035 0.000 0.967 195 E CA 0.485 56.900 56.400 0.026 0.000 0.816 195 E CB 0.277 29.989 29.700 0.020 0.000 0.784 195 E HN 0.471 nan 8.360 nan 0.000 0.456 196 I N 2.298 122.875 120.570 0.011 0.000 2.353 196 I HA 0.171 4.342 4.170 0.001 0.000 0.293 196 I C -0.060 176.075 176.117 0.030 0.000 0.992 196 I CA -0.533 60.780 61.300 0.022 0.000 1.268 196 I CB 1.368 39.308 38.000 -0.100 0.000 1.387 196 I HN -0.086 nan 8.210 nan 0.000 0.478 197 V N 8.175 128.134 119.914 0.075 0.000 2.435 197 V HA 0.665 4.785 4.120 0.001 0.000 0.290 197 V C -0.246 175.907 176.094 0.098 0.000 1.030 197 V CA -0.518 61.815 62.300 0.054 0.000 0.881 197 V CB 1.529 33.361 31.823 0.014 0.000 0.983 197 V HN 0.936 nan 8.190 nan 0.000 0.445 198 R N 6.927 127.470 120.500 0.072 0.000 2.807 198 R HA 0.778 5.119 4.340 0.001 0.000 0.276 198 R C -1.011 175.337 176.300 0.080 0.000 0.979 198 R CA -0.893 55.272 56.100 0.110 0.000 0.928 198 R CB 2.193 32.546 30.300 0.089 0.000 1.191 198 R HN 0.810 nan 8.270 nan 0.000 0.471 199 I N -1.583 119.040 120.570 0.088 0.000 2.646 199 I HA 0.668 4.838 4.170 0.001 0.000 0.299 199 I C -0.418 175.744 176.117 0.075 0.000 1.036 199 I CA -1.155 60.180 61.300 0.059 0.000 1.074 199 I CB 2.321 40.337 38.000 0.026 0.000 1.258 199 I HN 0.774 nan 8.210 nan 0.000 0.430 200 G N 2.293 111.132 108.800 0.065 0.000 2.502 200 G HA2 0.526 4.486 3.960 0.001 0.000 0.311 200 G HA3 0.526 4.486 3.960 0.001 0.000 0.311 200 G C -1.068 173.858 174.900 0.044 0.000 1.270 200 G CA -0.428 44.719 45.100 0.079 0.000 0.948 200 G HN 0.665 nan 8.290 nan 0.000 0.487 201 S N 1.299 117.021 115.700 0.037 0.000 2.546 201 S HA 0.399 4.869 4.470 0.001 0.000 0.272 201 S C 0.557 175.142 174.600 -0.024 0.000 1.140 201 S CA -0.741 57.449 58.200 -0.015 0.000 0.920 201 S CB 1.760 64.927 63.200 -0.056 0.000 1.083 201 S HN 0.642 nan 8.310 nan 0.000 0.476 202 R N 2.301 122.760 120.500 -0.069 0.000 2.317 202 R HA 0.159 4.500 4.340 0.001 0.000 0.208 202 R C 1.452 177.613 176.300 -0.231 0.000 0.914 202 R CA 0.609 56.623 56.100 -0.144 0.000 1.060 202 R CB -0.266 29.931 30.300 -0.172 0.000 1.015 202 R HN 0.685 nan 8.270 nan 0.000 0.498 203 T N 1.465 115.900 114.554 -0.197 0.000 2.684 203 T HA -0.065 4.286 4.350 0.001 0.000 0.267 203 T C -1.224 173.346 174.700 -0.217 0.000 1.036 203 T CA 1.252 63.221 62.100 -0.220 0.000 1.148 203 T CB -0.430 68.303 68.868 -0.225 0.000 0.863 203 T HN 0.255 nan 8.240 nan 0.000 0.436 204 P HA -0.045 nan 4.420 nan 0.000 0.221 204 P C 1.539 178.698 177.300 -0.235 0.000 1.145 204 P CA 0.569 63.581 63.100 -0.147 0.000 0.795 204 P CB -0.112 31.564 31.700 -0.040 0.000 0.775 205 V N -0.928 118.735 119.914 -0.418 0.000 2.685 205 V HA -0.041 4.079 4.120 0.001 0.000 0.244 205 V C 1.769 177.826 176.094 -0.063 0.000 1.054 205 V CA 1.722 63.779 62.300 -0.404 0.000 1.076 205 V CB -0.412 30.896 31.823 -0.859 0.000 0.725 205 V HN 0.061 nan 8.190 nan 0.000 0.467 206 V N -2.196 117.600 119.914 -0.197 0.000 3.621 206 V HA 0.470 4.591 4.120 0.001 0.000 0.263 206 V C 0.789 176.866 176.094 -0.028 0.000 1.272 206 V CA 0.559 62.773 62.300 -0.145 0.000 1.080 206 V CB 0.691 32.205 31.823 -0.516 0.000 0.816 206 V HN 0.382 nan 8.190 nan 0.000 0.451 207 L N 2.000 123.113 121.223 -0.183 0.000 2.527 207 L HA 0.564 4.904 4.340 0.001 0.000 0.261 207 L C -1.994 174.700 176.870 -0.293 0.000 1.534 207 L CA -1.090 53.609 54.840 -0.235 0.000 0.757 207 L CB 1.483 43.443 42.059 -0.166 0.000 0.999 207 L HN -0.048 nan 8.230 nan 0.000 0.517 208 P HA -0.157 nan 4.420 nan 0.000 0.222 208 P C 0.799 177.962 177.300 -0.228 0.000 1.147 208 P CA 0.979 63.908 63.100 -0.286 0.000 0.790 208 P CB 0.429 31.948 31.700 -0.302 0.000 0.780 209 Q N 0.003 119.652 119.800 -0.251 0.000 2.248 209 Q HA -0.181 4.160 4.340 0.001 0.000 0.208 209 Q C 2.328 178.296 176.000 -0.054 0.000 0.984 209 Q CA 1.471 57.206 55.803 -0.114 0.000 0.875 209 Q CB -0.864 27.818 28.738 -0.093 0.000 0.910 209 Q HN 0.111 nan 8.270 nan 0.000 0.433 210 R N 0.492 120.872 120.500 -0.199 0.000 2.148 210 R HA -0.043 4.297 4.340 0.001 0.000 0.227 210 R C -0.078 175.990 176.300 -0.387 0.000 1.103 210 R CA 0.664 56.442 56.100 -0.538 0.000 0.983 210 R CB 0.010 29.909 30.300 -0.667 0.000 0.874 210 R HN 0.093 nan 8.270 nan 0.000 0.451 211 I N 1.751 122.188 120.570 -0.221 0.000 2.347 211 I HA 0.153 4.323 4.170 0.001 0.000 0.294 211 I C -0.091 175.978 176.117 -0.080 0.000 1.090 211 I CA 0.473 61.687 61.300 -0.143 0.000 1.314 211 I CB 0.199 38.139 38.000 -0.101 0.000 1.423 211 I HN 0.021 nan 8.210 nan 0.000 0.503 212 T N 7.950 122.465 114.554 -0.065 0.000 2.893 212 T HA 0.380 4.730 4.350 0.001 0.000 0.291 212 T C -1.667 173.028 174.700 -0.008 0.000 1.028 212 T CA -1.303 60.789 62.100 -0.014 0.000 0.995 212 T CB 2.411 71.285 68.868 0.010 0.000 1.051 212 T HN 0.243 nan 8.240 nan 0.000 0.470 213 P HA -0.111 nan 4.420 nan 0.000 0.215 213 P C 1.025 178.330 177.300 0.007 0.000 1.157 213 P CA 1.246 64.349 63.100 0.006 0.000 0.874 213 P CB 0.260 31.967 31.700 0.012 0.000 0.790 214 E N -0.532 119.679 120.200 0.018 0.000 2.070 214 E HA -0.182 4.168 4.350 0.001 0.000 0.197 214 E C 2.035 178.643 176.600 0.014 0.000 1.004 214 E CA 0.881 57.295 56.400 0.022 0.000 0.805 214 E CB -1.117 28.607 29.700 0.040 0.000 0.744 214 E HN 0.154 nan 8.360 nan 0.000 0.451 215 L N 0.440 121.664 121.223 0.001 0.000 1.989 215 L HA -0.184 4.156 4.340 0.001 0.000 0.211 215 L C 2.242 179.101 176.870 -0.019 0.000 1.071 215 L CA 1.489 56.317 54.840 -0.020 0.000 0.749 215 L CB -0.336 41.682 42.059 -0.067 0.000 0.890 215 L HN 0.126 nan 8.230 nan 0.000 0.431 216 V N 0.055 119.955 119.914 -0.024 0.000 2.626 216 V HA -0.192 3.928 4.120 0.001 0.000 0.252 216 V C 1.579 177.659 176.094 -0.023 0.000 1.067 216 V CA 0.777 63.062 62.300 -0.025 0.000 1.081 216 V CB -0.523 31.288 31.823 -0.020 0.000 0.686 216 V HN 0.464 nan 8.190 nan 0.000 0.468 220 K N 1.850 122.115 120.400 -0.225 0.000 2.439 220 K HA 0.003 4.323 4.320 0.001 0.000 0.197 220 K C 1.246 177.687 176.600 -0.265 0.000 1.041 220 K CA 0.912 56.978 56.287 -0.368 0.000 0.970 220 K CB 0.061 32.516 32.500 -0.074 0.000 0.773 220 K HN 0.273 nan 8.250 nan 0.000 0.479 221 K N 0.041 120.265 120.400 -0.294 0.000 2.362 221 K HA -0.104 4.216 4.320 0.001 0.000 0.200 221 K C 0.348 176.557 176.600 -0.651 0.000 1.046 221 K CA 1.012 57.010 56.287 -0.483 0.000 0.952 221 K CB -0.030 32.057 32.500 -0.687 0.000 0.753 221 K HN 0.323 nan 8.250 nan 0.000 0.466 222 Y N -0.218 120.006 120.300 -0.128 0.000 2.636 222 Y HA 0.149 4.699 4.550 0.001 0.000 0.260 222 Y C 0.351 176.226 175.900 -0.042 0.000 1.177 222 Y CA -0.732 57.320 58.100 -0.080 0.000 1.209 222 Y CB 0.051 38.463 38.460 -0.080 0.000 1.166 222 Y HN -0.011 nan 8.280 nan 0.000 0.531 223 H N 2.911 122.023 119.070 0.071 0.000 2.948 223 H HA 0.032 4.588 4.556 0.001 0.000 0.351 223 H C -1.991 173.382 175.328 0.076 0.000 1.079 223 H CA -1.270 54.815 56.048 0.061 0.000 1.407 223 H CB 0.483 30.249 29.762 0.006 0.000 1.373 223 H HN 0.134 nan 8.280 nan 0.000 0.605 224 P HA 0.103 nan 4.420 nan 0.000 0.282 224 P C -0.798 176.758 177.300 0.427 0.000 1.274 224 P CA -0.198 63.124 63.100 0.370 0.000 0.770 224 P CB 0.722 32.626 31.700 0.340 0.000 0.867 225 V N 4.583 124.813 119.914 0.526 0.000 2.444 225 V HA 0.356 4.476 4.120 0.001 0.000 0.294 225 V C -0.583 175.696 176.094 0.309 0.000 1.022 225 V CA -0.390 62.107 62.300 0.328 0.000 0.850 225 V CB 1.358 33.236 31.823 0.092 0.000 0.992 225 V HN 0.516 nan 8.190 nan 0.000 0.426 226 W N 4.584 125.919 121.300 0.059 0.000 2.578 226 W HA 0.824 5.485 4.660 0.001 0.000 0.346 226 W C -0.432 176.092 176.519 0.008 0.000 1.075 226 W CA -0.697 56.658 57.345 0.016 0.000 1.233 226 W CB 1.595 31.034 29.460 -0.034 0.000 1.358 226 W HN 0.408 nan 8.180 nan 0.000 0.574 227 L N 3.317 124.662 121.223 0.203 0.000 2.436 227 L HA 0.539 4.879 4.340 0.001 0.000 0.268 227 L C -1.159 175.794 176.870 0.138 0.000 0.974 227 L CA -0.529 54.394 54.840 0.137 0.000 0.826 227 L CB 1.334 43.441 42.059 0.079 0.000 1.291 227 L HN 0.319 nan 8.230 nan 0.000 0.406 228 N N 2.346 121.136 118.700 0.150 0.000 2.372 228 N HA 0.455 5.196 4.740 0.001 0.000 0.291 228 N C -0.736 174.886 175.510 0.187 0.000 1.024 228 N CA -0.333 52.831 53.050 0.189 0.000 0.873 228 N CB 2.260 40.897 38.487 0.249 0.000 1.206 228 N HN 0.620 nan 8.380 nan 0.000 0.486 229 T N -0.584 114.105 114.554 0.225 0.000 2.735 229 T HA 0.337 4.687 4.350 0.001 0.000 0.262 229 T C -1.043 173.836 174.700 0.298 0.000 0.955 229 T CA -0.298 61.924 62.100 0.202 0.000 1.022 229 T CB 0.675 69.629 68.868 0.143 0.000 1.455 229 T HN 0.637 nan 8.240 nan 0.000 0.583 230 H N 0.241 119.352 119.070 0.067 0.000 2.806 230 H HA 0.342 4.899 4.556 0.001 0.000 0.218 230 H C -1.490 173.863 175.328 0.041 0.000 1.392 230 H CA -0.546 55.563 56.048 0.101 0.000 1.358 230 H CB -0.304 29.489 29.762 0.051 0.000 1.944 230 H HN 0.291 nan 8.280 nan 0.000 0.530 231 F N 1.406 121.496 119.950 0.234 0.000 2.410 231 F HA 0.196 4.724 4.527 0.000 0.000 0.348 231 F C 1.034 176.951 175.800 0.194 0.000 1.106 231 F CA 0.070 58.169 58.000 0.166 0.000 1.163 231 F CB 1.097 40.184 39.000 0.145 0.000 1.129 231 F HN 0.485 nan 8.300 nan 0.000 0.516 232 N N -0.096 118.806 118.700 0.337 0.000 2.273 232 N HA -0.001 4.739 4.740 0.001 0.000 0.192 232 N C -0.586 175.097 175.510 0.288 0.000 1.132 232 N CA -0.009 53.204 53.050 0.271 0.000 0.887 232 N CB 0.478 39.069 38.487 0.173 0.000 1.048 232 N HN 0.435 nan 8.380 nan 0.000 0.490 233 H N -0.602 118.591 119.070 0.205 0.000 2.974 233 H HA 0.172 4.728 4.556 0.001 0.000 0.366 233 H C -2.359 173.066 175.328 0.161 0.000 1.155 233 H CA -1.590 54.548 56.048 0.151 0.000 1.186 233 H CB 2.466 32.299 29.762 0.119 0.000 1.799 233 H HN -0.194 nan 8.280 nan 0.000 0.541 234 P HA -0.116 nan 4.420 nan 0.000 0.221 234 P C 0.812 178.189 177.300 0.128 0.000 1.145 234 P CA 1.032 64.084 63.100 -0.079 0.000 0.795 234 P CB 0.390 31.968 31.700 -0.203 0.000 0.775 235 N N -0.369 118.550 118.700 0.365 0.000 2.443 235 N HA -0.123 4.618 4.740 0.001 0.000 0.184 235 N C 1.302 176.958 175.510 0.242 0.000 1.037 235 N CA 0.876 54.102 53.050 0.294 0.000 0.896 235 N CB -0.535 38.117 38.487 0.275 0.000 0.959 235 N HN 0.364 nan 8.380 nan 0.000 0.442 236 E N -0.309 120.088 120.200 0.328 0.000 2.481 236 E HA 0.120 4.470 4.350 0.001 0.000 0.195 236 E C -0.086 176.804 176.600 0.482 0.000 1.047 236 E CA 0.082 56.724 56.400 0.403 0.000 0.867 236 E CB 0.340 30.340 29.700 0.500 0.000 0.858 236 E HN 0.329 nan 8.360 nan 0.000 0.513 237 I N 1.058 121.824 120.570 0.327 0.000 2.304 237 I HA 0.154 4.324 4.170 0.001 0.000 0.291 237 I C 0.070 176.304 176.117 0.194 0.000 1.018 237 I CA 0.009 61.446 61.300 0.229 0.000 1.260 237 I CB 1.555 39.569 38.000 0.022 0.000 1.390 237 I HN -0.153 nan 8.210 nan 0.000 0.475 238 T N 3.758 118.447 114.554 0.226 0.000 2.843 238 T HA 0.108 4.458 4.350 0.001 0.000 0.302 238 T C 0.779 175.593 174.700 0.189 0.000 1.232 238 T CA -0.541 61.693 62.100 0.222 0.000 1.009 238 T CB 2.276 71.342 68.868 0.330 0.000 1.254 238 T HN 0.710 nan 8.240 nan 0.000 0.504 239 E N 0.584 120.886 120.200 0.170 0.000 2.097 239 E HA -0.235 4.116 4.350 0.001 0.000 0.196 239 E C 1.172 177.861 176.600 0.147 0.000 1.000 239 E CA 1.994 58.480 56.400 0.142 0.000 0.804 239 E CB 0.143 29.925 29.700 0.136 0.000 0.740 239 E HN 0.561 nan 8.360 nan 0.000 0.454 240 E N 0.123 120.440 120.200 0.194 0.000 2.047 240 E HA -0.158 4.192 4.350 0.001 0.000 0.191 240 E C 2.229 178.879 176.600 0.084 0.000 0.987 240 E CA 1.663 58.136 56.400 0.122 0.000 0.799 240 E CB -0.167 29.589 29.700 0.094 0.000 0.752 240 E HN 0.335 nan 8.360 nan 0.000 0.449 241 S N -0.542 115.263 115.700 0.176 0.000 2.414 241 S HA -0.073 4.398 4.470 0.001 0.000 0.227 241 S C 2.014 176.740 174.600 0.209 0.000 1.022 241 S CA 1.194 59.521 58.200 0.213 0.000 0.958 241 S CB -0.522 62.914 63.200 0.394 0.000 0.797 241 S HN 0.118 nan 8.310 nan 0.000 0.493 242 T N 2.185 116.838 114.554 0.164 0.000 2.759 242 T HA -0.067 4.283 4.350 0.001 0.000 0.269 242 T C 1.901 176.646 174.700 0.075 0.000 1.042 242 T CA 1.777 63.937 62.100 0.100 0.000 1.140 242 T CB -0.329 68.586 68.868 0.079 0.000 0.864 242 T HN 0.483 nan 8.240 nan 0.000 0.455 243 R N 1.673 122.215 120.500 0.069 0.000 2.090 243 R HA 0.207 4.547 4.340 0.001 0.000 0.228 243 R C 2.344 178.662 176.300 0.030 0.000 1.110 243 R CA 1.552 57.678 56.100 0.043 0.000 0.973 243 R CB -0.945 29.379 30.300 0.041 0.000 0.869 243 R HN 0.296 nan 8.270 nan 0.000 0.440 244 A N -0.003 122.834 122.820 0.030 0.000 1.877 244 A HA -0.172 4.149 4.320 0.001 0.000 0.216 244 A C 2.499 180.102 177.584 0.032 0.000 1.186 244 A CA 1.683 53.726 52.037 0.010 0.000 0.620 244 A CB -1.167 17.829 19.000 -0.008 0.000 0.822 244 A HN 0.550 nan 8.150 nan 0.000 0.443 245 C N -0.862 118.483 119.300 0.075 0.000 2.425 245 C HA -0.111 4.349 4.460 0.001 0.000 0.277 245 C C 2.850 177.858 174.990 0.030 0.000 1.280 245 C CA 1.197 60.258 59.018 0.071 0.000 1.744 245 C CB -1.298 26.504 27.740 0.104 0.000 1.989 245 C HN 0.778 nan 8.230 nan 0.000 0.491 246 Q N 0.449 120.264 119.800 0.024 0.000 2.084 246 Q HA -0.157 4.183 4.340 0.001 0.000 0.202 246 Q C 2.170 178.171 176.000 0.001 0.000 0.978 246 Q CA 1.430 57.238 55.803 0.008 0.000 0.844 246 Q CB -0.178 28.567 28.738 0.012 0.000 0.898 246 Q HN 0.668 nan 8.270 nan 0.000 0.426 247 L N 0.337 121.562 121.223 0.003 0.000 2.012 247 L HA -0.238 4.102 4.340 0.001 0.000 0.210 247 L C 2.491 179.358 176.870 -0.006 0.000 1.073 247 L CA 1.037 55.876 54.840 -0.003 0.000 0.748 247 L CB -0.362 41.694 42.059 -0.006 0.000 0.891 247 L HN 0.306 nan 8.230 nan 0.000 0.431 248 L N -0.792 120.428 121.223 -0.005 0.000 2.005 248 L HA -0.175 4.165 4.340 0.001 0.000 0.207 248 L C 2.875 179.737 176.870 -0.013 0.000 1.072 248 L CA 1.219 56.055 54.840 -0.006 0.000 0.744 248 L CB -0.720 41.339 42.059 -0.001 0.000 0.895 248 L HN 0.218 nan 8.230 nan 0.000 0.433 249 A N -0.123 122.683 122.820 -0.022 0.000 1.917 249 A HA -0.266 4.055 4.320 0.001 0.000 0.219 249 A C 1.858 179.413 177.584 -0.047 0.000 1.182 249 A CA 2.230 54.239 52.037 -0.047 0.000 0.633 249 A CB -0.651 18.323 19.000 -0.044 0.000 0.819 249 A HN 0.402 nan 8.150 nan 0.000 0.448 250 D N -0.342 120.041 120.400 -0.029 0.000 2.348 250 D HA 0.108 4.749 4.640 0.001 0.000 0.216 250 D C 1.595 177.887 176.300 -0.014 0.000 0.970 250 D CA 1.056 55.041 54.000 -0.026 0.000 0.889 250 D CB -0.144 40.645 40.800 -0.018 0.000 0.912 250 D HN 0.460 nan 8.370 nan 0.000 0.524 251 A N -0.362 122.459 122.820 0.001 0.000 2.307 251 A HA 0.460 4.781 4.320 0.001 0.000 0.218 251 A C 1.697 179.342 177.584 0.102 0.000 1.228 251 A CA 0.664 52.724 52.037 0.038 0.000 0.857 251 A CB -0.154 18.864 19.000 0.030 0.000 0.897 251 A HN 0.175 nan 8.150 nan 0.000 0.495 252 G N -0.930 107.870 108.800 -0.000 0.000 2.143 252 G HA2 -0.144 3.817 3.960 0.001 0.000 0.248 252 G HA3 -0.144 3.817 3.960 0.001 0.000 0.248 252 G C 0.413 175.218 174.900 -0.158 0.000 0.991 252 G CA 0.418 45.450 45.100 -0.115 0.000 0.689 252 G HN 1.715 nan 8.290 nan 0.000 0.522 253 V N 0.556 120.462 119.914 -0.014 0.000 2.408 253 V HA 0.681 4.802 4.120 0.001 0.000 0.267 253 V C -1.886 174.070 176.094 -0.231 0.000 1.047 253 V CA -2.129 60.138 62.300 -0.057 0.000 0.937 253 V CB 1.101 32.958 31.823 0.057 0.000 0.999 253 V HN 0.076 nan 8.190 nan 0.000 0.472 254 P HA 0.341 nan 4.420 nan 0.000 0.276 254 P C -0.811 176.336 177.300 -0.255 0.000 1.235 254 P CA 0.052 62.822 63.100 -0.550 0.000 0.772 254 P CB 0.546 31.464 31.700 -1.303 0.000 0.871 255 L N 2.981 124.132 121.223 -0.119 0.000 2.295 255 L HA 0.704 5.045 4.340 0.001 0.000 0.285 255 L C 1.009 177.904 176.870 0.042 0.000 1.035 255 L CA -0.316 54.526 54.840 0.004 0.000 0.806 255 L CB 1.558 43.637 42.059 0.033 0.000 1.214 255 L HN 0.419 nan 8.230 nan 0.000 0.426 256 G N 1.577 110.430 108.800 0.088 0.000 2.473 256 G HA2 0.329 4.289 3.960 0.001 0.000 0.321 256 G HA3 0.329 4.289 3.960 0.001 0.000 0.321 256 G C -1.513 173.520 174.900 0.222 0.000 1.200 256 G CA -0.501 44.661 45.100 0.103 0.000 0.963 256 G HN 0.580 nan 8.290 nan 0.000 0.483 257 N N 0.197 119.061 118.700 0.273 0.000 2.321 257 N HA 0.283 5.023 4.740 0.001 0.000 0.299 257 N C -1.189 174.531 175.510 0.350 0.000 1.048 257 N CA -0.298 52.949 53.050 0.328 0.000 0.836 257 N CB 2.028 40.692 38.487 0.296 0.000 1.269 257 N HN 0.430 nan 8.380 nan 0.000 0.486 258 Q N 1.722 121.745 119.800 0.371 0.000 2.401 258 Q HA 0.316 4.656 4.340 0.001 0.000 0.260 258 Q C -0.862 175.349 176.000 0.352 0.000 1.034 258 Q CA -0.568 55.456 55.803 0.369 0.000 0.737 258 Q CB 1.779 30.797 28.738 0.467 0.000 1.227 258 Q HN 0.415 nan 8.270 nan 0.000 0.488 259 S N 1.121 117.013 115.700 0.320 0.000 2.610 259 S HA 0.469 4.940 4.470 0.001 0.000 0.273 259 S C -0.542 174.242 174.600 0.306 0.000 1.274 259 S CA -0.699 57.692 58.200 0.318 0.000 1.023 259 S CB 1.551 64.890 63.200 0.232 0.000 0.962 259 S HN 0.477 nan 8.310 nan 0.000 0.523 260 V N 4.303 124.366 119.914 0.248 0.000 2.513 260 V HA 0.534 4.654 4.120 0.001 0.000 0.299 260 V C -0.477 175.681 176.094 0.107 0.000 1.035 260 V CA -0.909 61.505 62.300 0.190 0.000 0.889 260 V CB 1.326 33.231 31.823 0.136 0.000 0.988 260 V HN 0.826 nan 8.190 nan 0.000 0.440 261 L N 7.000 128.306 121.223 0.137 0.000 2.485 261 L HA 0.383 4.724 4.340 0.001 0.000 0.279 261 L C -0.927 175.985 176.870 0.070 0.000 1.124 261 L CA 0.065 54.962 54.840 0.095 0.000 0.888 261 L CB 0.175 42.304 42.059 0.115 0.000 1.217 261 L HN 0.660 nan 8.230 nan 0.000 0.464 262 L N 5.857 127.111 121.223 0.051 0.000 2.372 262 L HA 0.455 4.796 4.340 0.001 0.000 0.274 262 L C 0.219 177.173 176.870 0.141 0.000 0.988 262 L CA -0.644 54.243 54.840 0.079 0.000 0.833 262 L CB 1.772 43.798 42.059 -0.055 0.000 1.236 262 L HN 0.547 nan 8.230 nan 0.000 0.410 263 R N 2.051 122.651 120.500 0.167 0.000 2.504 263 R HA 0.119 4.459 4.340 0.001 0.000 0.291 263 R C 1.071 177.454 176.300 0.139 0.000 0.974 263 R CA 1.497 57.670 56.100 0.123 0.000 1.077 263 R CB 0.241 30.591 30.300 0.082 0.000 0.926 263 R HN 0.970 nan 8.270 nan 0.000 0.407 264 G N 2.058 110.920 108.800 0.103 0.000 2.199 264 G HA2 -0.324 3.637 3.960 0.001 0.000 0.254 264 G HA3 -0.324 3.637 3.960 0.001 0.000 0.254 264 G C 0.414 175.378 174.900 0.107 0.000 0.982 264 G CA 0.389 45.546 45.100 0.095 0.000 0.632 264 G HN 0.613 nan 8.290 nan 0.000 0.529 265 V N 0.162 120.154 119.914 0.130 0.000 2.854 265 V HA 0.393 4.513 4.120 0.001 0.000 0.236 265 V C 1.196 177.410 176.094 0.200 0.000 1.157 265 V CA 2.057 64.436 62.300 0.131 0.000 1.187 265 V CB 0.337 32.224 31.823 0.108 0.000 0.949 265 V HN 0.860 nan 8.190 nan 0.000 0.488 266 N N 0.322 119.110 118.700 0.147 0.000 2.301 266 N HA 0.110 4.850 4.740 0.001 0.000 0.247 266 N C -0.470 175.077 175.510 0.062 0.000 1.347 266 N CA 0.312 53.438 53.050 0.127 0.000 0.844 266 N CB -0.668 37.893 38.487 0.124 0.000 1.332 266 N HN 0.632 nan 8.380 nan 0.000 0.494 267 D N 0.534 120.968 120.400 0.057 0.000 2.801 267 D HA 0.203 4.843 4.640 0.001 0.000 0.232 267 D C -0.519 175.782 176.300 0.002 0.000 1.128 267 D CA -0.450 53.561 54.000 0.019 0.000 1.003 267 D CB -0.462 40.357 40.800 0.031 0.000 1.110 267 D HN 0.250 nan 8.370 nan 0.000 0.477 268 C N 0.706 119.996 119.300 -0.018 0.000 3.046 268 C HA 0.242 4.702 4.460 0.001 0.000 0.388 268 C C 1.138 176.067 174.990 -0.101 0.000 1.041 268 C CA -0.777 58.224 59.018 -0.030 0.000 1.241 268 C CB 1.039 28.806 27.740 0.044 0.000 1.638 268 C HN 0.311 nan 8.230 nan 0.000 0.539 269 V N 5.207 124.985 119.914 -0.226 0.000 2.626 269 V HA -0.070 4.051 4.120 0.001 0.000 0.252 269 V C 2.019 177.913 176.094 -0.333 0.000 1.067 269 V CA 2.198 64.308 62.300 -0.317 0.000 1.081 269 V CB -0.631 30.949 31.823 -0.405 0.000 0.686 269 V HN 0.959 nan 8.190 nan 0.000 0.468 270 H N -0.564 118.476 119.070 -0.050 0.000 2.372 270 H HA 0.107 4.664 4.556 0.001 0.000 0.301 270 H C 1.391 176.690 175.328 -0.049 0.000 1.065 270 H CA 1.198 57.218 56.048 -0.046 0.000 1.364 270 H CB -0.513 29.231 29.762 -0.030 0.000 1.406 270 H HN 0.347 nan 8.280 nan 0.000 0.521 274 E N 1.760 121.936 120.200 -0.041 0.000 2.070 274 E HA -0.217 4.133 4.350 0.001 0.000 0.197 274 E C 1.914 178.474 176.600 -0.068 0.000 1.004 274 E CA 1.603 57.974 56.400 -0.048 0.000 0.805 274 E CB -0.036 29.636 29.700 -0.048 0.000 0.744 274 E HN 0.389 nan 8.360 nan 0.000 0.451 275 L N 0.374 121.549 121.223 -0.081 0.000 2.012 275 L HA -0.186 4.154 4.340 0.001 0.000 0.210 275 L C 2.542 179.370 176.870 -0.070 0.000 1.073 275 L CA 1.375 56.169 54.840 -0.077 0.000 0.748 275 L CB -0.296 41.734 42.059 -0.048 0.000 0.891 275 L HN 0.179 nan 8.230 nan 0.000 0.431 276 V N 0.278 120.158 119.914 -0.056 0.000 2.427 276 V HA -0.244 3.876 4.120 0.001 0.000 0.248 276 V C 2.201 178.256 176.094 -0.065 0.000 1.051 276 V CA 1.694 63.962 62.300 -0.053 0.000 1.048 276 V CB -0.545 31.248 31.823 -0.050 0.000 0.666 276 V HN 0.526 nan 8.190 nan 0.000 0.456 277 N N 0.136 118.796 118.700 -0.066 0.000 2.188 277 N HA -0.124 4.616 4.740 0.001 0.000 0.184 277 N C 1.782 177.265 175.510 -0.045 0.000 1.018 277 N CA 1.161 54.178 53.050 -0.056 0.000 0.858 277 N CB -0.225 38.234 38.487 -0.047 0.000 0.989 277 N HN 0.488 nan 8.380 nan 0.000 0.426 278 K N 0.469 120.832 120.400 -0.062 0.000 2.155 278 K HA 0.074 4.394 4.320 0.001 0.000 0.203 278 K C 2.002 178.533 176.600 -0.114 0.000 1.052 278 K CA 0.396 56.638 56.287 -0.075 0.000 0.948 278 K CB -0.022 32.428 32.500 -0.082 0.000 0.728 278 K HN 0.123 nan 8.250 nan 0.000 0.448 279 L N 0.424 121.563 121.223 -0.140 0.000 2.046 279 L HA -0.178 4.162 4.340 0.001 0.000 0.208 279 L C 2.308 179.130 176.870 -0.080 0.000 1.077 279 L CA 0.895 55.627 54.840 -0.179 0.000 0.747 279 L CB -0.341 41.634 42.059 -0.140 0.000 0.896 279 L HN -0.009 nan 8.230 nan 0.000 0.432 280 V N -0.238 119.669 119.914 -0.012 0.000 2.515 280 V HA -0.251 3.869 4.120 0.001 0.000 0.250 280 V C 2.477 178.596 176.094 0.041 0.000 1.058 280 V CA 1.513 63.856 62.300 0.071 0.000 1.064 280 V CB -0.377 31.546 31.823 0.165 0.000 0.675 280 V HN 0.373 nan 8.190 nan 0.000 0.461 281 K N 0.092 120.497 120.400 0.008 0.000 2.283 281 K HA -0.041 4.279 4.320 0.001 0.000 0.202 281 K C 1.575 178.165 176.600 -0.016 0.000 1.048 281 K CA 1.500 57.787 56.287 -0.001 0.000 0.948 281 K CB -0.091 32.403 32.500 -0.010 0.000 0.742 281 K HN 0.699 nan 8.250 nan 0.000 0.458 282 I N -2.839 117.709 120.570 -0.037 0.000 3.914 282 I HA 0.203 4.373 4.170 0.001 0.000 0.333 282 I C -0.480 175.620 176.117 -0.029 0.000 1.449 282 I CA -0.423 60.856 61.300 -0.036 0.000 1.135 282 I CB 0.262 38.230 38.000 -0.054 0.000 1.073 282 I HN -0.042 nan 8.210 nan 0.000 0.401 283 R N 0.312 120.797 120.500 -0.026 0.000 3.656 283 R HA -0.080 4.260 4.340 0.001 0.000 0.297 283 R C -0.816 175.473 176.300 -0.019 0.000 1.166 283 R CA 0.492 56.575 56.100 -0.029 0.000 0.799 283 R CB -2.028 28.246 30.300 -0.043 0.000 1.285 283 R HN 0.363 nan 8.270 nan 0.000 0.477 284 V N 0.950 120.858 119.914 -0.010 0.000 2.370 284 V HA 0.277 4.398 4.120 0.001 0.000 0.283 284 V C 0.714 176.832 176.094 0.040 0.000 1.023 284 V CA -0.589 61.722 62.300 0.018 0.000 0.857 284 V CB 1.642 33.468 31.823 0.005 0.000 0.985 284 V HN 0.167 nan 8.190 nan 0.000 0.443 285 R N 6.030 126.567 120.500 0.062 0.000 2.216 285 R HA 0.336 4.676 4.340 0.001 0.000 0.332 285 R C -2.576 173.791 176.300 0.112 0.000 1.056 285 R CA -1.765 54.391 56.100 0.092 0.000 0.901 285 R CB 1.056 31.399 30.300 0.072 0.000 1.039 285 R HN 0.423 nan 8.270 nan 0.000 0.456 286 P HA -0.095 nan 4.420 nan 0.000 0.261 286 P C -1.122 176.267 177.300 0.149 0.000 1.183 286 P CA 0.402 63.571 63.100 0.116 0.000 0.761 286 P CB 0.339 32.077 31.700 0.064 0.000 0.785 287 Y N 4.872 125.157 120.300 -0.025 0.000 2.439 287 Y HA 0.299 4.849 4.550 0.001 0.000 0.281 287 Y C -0.195 175.521 175.900 -0.307 0.000 1.145 287 Y CA 0.568 58.553 58.100 -0.192 0.000 1.252 287 Y CB -0.093 38.255 38.460 -0.187 0.000 1.271 287 Y HN 0.272 nan 8.280 nan 0.000 0.516 288 Y N 0.215 120.398 120.300 -0.194 0.000 2.536 288 Y HA 0.540 5.090 4.550 0.001 0.000 0.347 288 Y C -0.901 174.885 175.900 -0.191 0.000 1.000 288 Y CA -1.328 56.535 58.100 -0.396 0.000 1.051 288 Y CB 2.131 40.077 38.460 -0.858 0.000 1.259 288 Y HN -0.283 nan 8.280 nan 0.000 0.468 289 I N 2.808 123.410 120.570 0.053 0.000 2.362 289 I HA 0.235 4.405 4.170 0.001 0.000 0.289 289 I C -1.173 174.967 176.117 0.037 0.000 0.994 289 I CA -0.588 60.778 61.300 0.110 0.000 1.158 289 I CB 0.884 38.993 38.000 0.182 0.000 1.315 289 I HN 0.469 nan 8.210 nan 0.000 0.451 290 Y N 4.352 124.729 120.300 0.128 0.000 2.313 290 Y HA 0.275 4.825 4.550 0.000 0.000 0.332 290 Y C 0.564 176.548 175.900 0.141 0.000 1.071 290 Y CA -0.438 57.684 58.100 0.037 0.000 1.169 290 Y CB 0.985 39.423 38.460 -0.036 0.000 1.192 290 Y HN 0.468 nan 8.280 nan 0.000 0.487 291 Q N 2.413 122.379 119.800 0.278 0.000 2.315 291 Q HA 0.034 4.375 4.340 0.001 0.000 0.289 291 Q C -0.500 175.609 176.000 0.182 0.000 1.044 291 Q CA -0.148 55.819 55.803 0.274 0.000 0.920 291 Q CB 0.464 29.276 28.738 0.123 0.000 1.214 291 Q HN 0.815 nan 8.270 nan 0.000 0.392 292 C N 5.792 125.185 119.300 0.155 0.000 2.648 292 C HA 0.128 4.589 4.460 0.001 0.000 0.415 292 C C -0.159 174.878 174.990 0.077 0.000 1.366 292 C CA -0.714 58.369 59.018 0.108 0.000 1.756 292 C CB -0.957 26.850 27.740 0.112 0.000 2.549 292 C HN 0.841 nan 8.230 nan 0.000 0.597 293 D N 3.344 123.770 120.400 0.042 0.000 2.362 293 D HA 0.064 4.704 4.640 0.001 0.000 0.238 293 D C 0.755 177.079 176.300 0.040 0.000 1.212 293 D CA 0.168 54.180 54.000 0.020 0.000 0.902 293 D CB 0.552 41.340 40.800 -0.020 0.000 1.180 293 D HN 0.609 nan 8.370 nan 0.000 0.445 294 L N 0.932 122.173 121.223 0.030 0.000 2.805 294 L HA 0.068 4.409 4.340 0.001 0.000 0.237 294 L C 0.547 177.444 176.870 0.044 0.000 1.252 294 L CA -0.068 54.796 54.840 0.040 0.000 1.064 294 L CB -0.416 41.660 42.059 0.028 0.000 1.361 294 L HN 0.024 nan 8.230 nan 0.000 0.474 295 S N 0.549 116.278 115.700 0.047 0.000 2.593 295 S HA 0.251 4.721 4.470 0.001 0.000 0.269 295 S C 0.186 174.828 174.600 0.070 0.000 1.334 295 S CA -0.744 57.486 58.200 0.051 0.000 1.015 295 S CB 1.018 64.245 63.200 0.045 0.000 0.912 295 S HN 0.022 nan 8.310 nan 0.000 0.541 296 L N 2.342 123.603 121.223 0.063 0.000 2.578 296 L HA 0.209 4.550 4.340 0.001 0.000 0.279 296 L C 1.639 178.568 176.870 0.099 0.000 1.227 296 L CA 1.455 56.336 54.840 0.069 0.000 0.900 296 L CB -1.078 41.013 42.059 0.052 0.000 1.144 296 L HN 1.044 nan 8.230 nan 0.000 0.496 297 G N 3.302 112.168 108.800 0.110 0.000 2.155 297 G HA2 -0.294 3.666 3.960 0.001 0.000 0.257 297 G HA3 -0.294 3.666 3.960 0.001 0.000 0.257 297 G C 0.820 175.873 174.900 0.254 0.000 0.983 297 G CA 0.510 45.703 45.100 0.156 0.000 0.676 297 G HN 0.563 nan 8.290 nan 0.000 0.528 298 L N -0.014 121.335 121.223 0.210 0.000 2.592 298 L HA 0.238 4.578 4.340 0.001 0.000 0.227 298 L C 2.203 179.161 176.870 0.147 0.000 1.127 298 L CA 0.662 55.636 54.840 0.223 0.000 0.884 298 L CB -0.030 42.147 42.059 0.197 0.000 1.065 298 L HN 0.424 nan 8.230 nan 0.000 0.457 299 E N 0.871 121.170 120.200 0.166 0.000 2.171 299 E HA -0.264 4.086 4.350 0.001 0.000 0.197 299 E C 1.920 178.573 176.600 0.087 0.000 0.997 299 E CA 1.445 57.916 56.400 0.118 0.000 0.810 299 E CB 0.076 29.839 29.700 0.105 0.000 0.738 299 E HN 0.660 nan 8.360 nan 0.000 0.467 300 H N -1.658 117.397 119.070 -0.026 0.000 2.559 300 H HA -0.065 4.491 4.556 0.000 0.000 0.273 300 H C 1.180 176.397 175.328 -0.184 0.000 1.000 300 H CA 0.633 56.600 56.048 -0.135 0.000 1.195 300 H CB -0.505 29.121 29.762 -0.227 0.000 1.368 300 H HN 0.264 nan 8.280 nan 0.000 0.592 301 F N 1.257 121.006 119.950 -0.334 0.000 2.656 301 F HA 0.243 4.771 4.527 0.001 0.000 0.291 301 F C 1.324 177.087 175.800 -0.062 0.000 1.122 301 F CA -0.402 57.476 58.000 -0.202 0.000 1.427 301 F CB 0.411 39.285 39.000 -0.211 0.000 1.125 301 F HN -0.105 nan 8.300 nan 0.000 0.583 302 R N 0.953 121.532 120.500 0.131 0.000 2.590 302 R HA 0.203 4.543 4.340 0.001 0.000 0.274 302 R C 0.339 176.692 176.300 0.089 0.000 1.061 302 R CA 0.422 56.589 56.100 0.111 0.000 1.081 302 R CB 0.449 30.805 30.300 0.093 0.000 0.984 302 R HN 0.064 nan 8.270 nan 0.000 0.448 303 T N -0.337 114.271 114.554 0.090 0.000 2.940 303 T HA 0.535 4.885 4.350 0.001 0.000 0.288 303 T C -2.471 172.274 174.700 0.074 0.000 1.045 303 T CA -2.202 59.939 62.100 0.069 0.000 1.018 303 T CB 1.786 70.686 68.868 0.054 0.000 1.151 303 T HN 0.268 nan 8.240 nan 0.000 0.529 304 P HA 0.219 nan 4.420 nan 0.000 0.272 304 P C 1.160 178.516 177.300 0.093 0.000 1.223 304 P CA -0.510 62.628 63.100 0.064 0.000 0.784 304 P CB 0.412 32.136 31.700 0.041 0.000 0.923 305 V N 1.329 121.321 119.914 0.130 0.000 2.490 305 V HA -0.235 3.886 4.120 0.001 0.000 0.250 305 V C 2.441 178.640 176.094 0.175 0.000 1.061 305 V CA 2.601 65.045 62.300 0.240 0.000 1.064 305 V CB -1.500 30.442 31.823 0.200 0.000 0.670 305 V HN 0.749 nan 8.190 nan 0.000 0.461 306 S N -0.622 115.126 115.700 0.080 0.000 2.440 306 S HA -0.240 4.231 4.470 0.001 0.000 0.238 306 S C 2.005 176.571 174.600 -0.055 0.000 1.010 306 S CA 1.142 59.355 58.200 0.022 0.000 0.972 306 S CB -0.343 62.866 63.200 0.014 0.000 0.774 306 S HN 0.438 nan 8.310 nan 0.000 0.501 307 K N 1.722 122.079 120.400 -0.072 0.000 2.026 307 K HA -0.000 4.320 4.320 0.001 0.000 0.208 307 K C 2.333 178.744 176.600 -0.315 0.000 1.048 307 K CA 1.601 57.805 56.287 -0.137 0.000 0.929 307 K CB -1.363 31.083 32.500 -0.090 0.000 0.713 307 K HN 0.515 nan 8.250 nan 0.000 0.439 308 G N 1.205 109.641 108.800 -0.606 0.000 2.442 308 G HA2 -0.218 3.742 3.960 0.001 0.000 0.219 308 G HA3 -0.218 3.742 3.960 0.001 0.000 0.219 308 G C 1.751 176.117 174.900 -0.890 0.000 1.141 308 G CA 0.775 45.008 45.100 -1.445 0.000 0.763 308 G HN 0.287 nan 8.290 nan 0.000 0.554 309 I N 0.396 120.733 120.570 -0.388 0.000 2.226 309 I HA -0.163 4.007 4.170 0.001 0.000 0.245 309 I C 2.665 178.718 176.117 -0.107 0.000 1.100 309 I CA 1.543 62.787 61.300 -0.093 0.000 1.374 309 I CB -0.212 37.797 38.000 0.014 0.000 1.057 309 I HN 0.311 nan 8.210 nan 0.000 0.413 310 E N 1.609 121.729 120.200 -0.133 0.000 2.077 310 E HA -0.238 4.112 4.350 0.001 0.000 0.193 310 E C 2.329 178.845 176.600 -0.141 0.000 0.989 310 E CA 1.439 57.770 56.400 -0.114 0.000 0.800 310 E CB -0.060 29.573 29.700 -0.111 0.000 0.746 310 E HN 0.452 nan 8.360 nan 0.000 0.452 311 I N 1.145 121.596 120.570 -0.198 0.000 2.127 311 I HA -0.315 3.855 4.170 0.001 0.000 0.241 311 I C 2.359 178.400 176.117 -0.128 0.000 1.075 311 I CA 0.851 62.037 61.300 -0.189 0.000 1.334 311 I CB -0.269 37.597 38.000 -0.223 0.000 1.040 311 I HN 0.259 nan 8.210 nan 0.000 0.405 312 I N 0.457 120.967 120.570 -0.100 0.000 2.226 312 I HA -0.267 3.903 4.170 0.001 0.000 0.245 312 I C 2.551 178.710 176.117 0.069 0.000 1.100 312 I CA 1.488 62.791 61.300 0.005 0.000 1.374 312 I CB -1.394 36.650 38.000 0.073 0.000 1.057 312 I HN 0.301 nan 8.210 nan 0.000 0.413 313 E N 1.405 121.640 120.200 0.058 0.000 2.097 313 E HA -0.185 4.165 4.350 0.001 0.000 0.196 313 E C 2.081 178.753 176.600 0.120 0.000 1.000 313 E CA 1.698 58.172 56.400 0.124 0.000 0.804 313 E CB -0.587 29.142 29.700 0.049 0.000 0.740 313 E HN 0.422 nan 8.360 nan 0.000 0.454 314 G N -1.186 107.568 108.800 -0.076 0.000 3.088 314 G HA2 0.062 4.023 3.960 0.001 0.000 0.212 314 G HA3 0.062 4.023 3.960 0.001 0.000 0.212 314 G C 0.929 175.671 174.900 -0.263 0.000 1.173 314 G CA 0.077 44.965 45.100 -0.354 0.000 0.779 314 G HN 0.171 nan 8.290 nan 0.000 0.540 315 L N -0.750 120.457 121.223 -0.025 0.000 2.588 315 L HA 0.447 4.787 4.340 0.001 0.000 0.194 315 L C 1.201 178.082 176.870 0.019 0.000 1.070 315 L CA -0.042 54.787 54.840 -0.020 0.000 0.852 315 L CB -0.512 41.519 42.059 -0.048 0.000 1.199 315 L HN 0.066 nan 8.230 nan 0.000 0.486 316 R N 0.662 121.188 120.500 0.043 0.000 2.502 316 R HA 0.367 4.708 4.340 0.001 0.000 0.292 316 R C 1.128 177.301 176.300 -0.213 0.000 0.998 316 R CA 1.030 57.096 56.100 -0.056 0.000 1.056 316 R CB -0.238 30.068 30.300 0.010 0.000 0.939 316 R HN 0.486 nan 8.270 nan 0.000 0.411 317 G N 3.916 112.438 108.800 -0.464 0.000 2.990 317 G HA2 -0.400 3.561 3.960 0.001 0.000 0.225 317 G HA3 -0.400 3.561 3.960 0.001 0.000 0.225 317 G C 1.099 175.209 174.900 -1.317 0.000 1.304 317 G CA 0.443 44.847 45.100 -1.160 0.000 0.816 317 G HN 0.767 nan 8.290 nan 0.000 0.528 318 H N 1.874 120.458 119.070 -0.810 0.000 2.319 318 H HA 0.006 4.562 4.556 0.001 0.000 0.299 318 H C 1.962 177.124 175.328 -0.276 0.000 1.092 318 H CA 1.904 57.706 56.048 -0.410 0.000 1.302 318 H CB -0.423 29.242 29.762 -0.161 0.000 1.373 318 H HN 0.697 nan 8.280 nan 0.000 0.497 319 T N -1.379 113.097 114.554 -0.131 0.000 2.841 319 T HA 0.363 4.713 4.350 0.001 0.000 0.276 319 T C 0.221 174.782 174.700 -0.233 0.000 1.003 319 T CA -0.988 61.015 62.100 -0.161 0.000 0.995 319 T CB 1.733 70.510 68.868 -0.152 0.000 1.260 319 T HN -0.011 nan 8.240 nan 0.000 0.581 320 S N 0.588 116.115 115.700 -0.289 0.000 2.558 320 S HA 0.266 4.736 4.470 0.001 0.000 0.293 320 S C 1.822 176.164 174.600 -0.430 0.000 1.292 320 S CA -0.112 57.843 58.200 -0.409 0.000 1.063 320 S CB 0.322 63.053 63.200 -0.782 0.000 0.831 320 S HN 0.962 nan 8.310 nan 0.000 0.499 321 G N 1.952 110.596 108.800 -0.261 0.000 2.469 321 G HA2 -0.258 3.703 3.960 0.001 0.000 0.220 321 G HA3 -0.258 3.703 3.960 0.001 0.000 0.220 321 G C 1.024 175.836 174.900 -0.146 0.000 1.136 321 G CA 1.241 46.246 45.100 -0.158 0.000 0.759 321 G HN 0.940 nan 8.290 nan 0.000 0.562 322 Y N -1.157 119.123 120.300 -0.034 0.000 2.561 322 Y HA 0.234 4.784 4.550 0.001 0.000 0.291 322 Y C 2.142 178.032 175.900 -0.016 0.000 1.141 322 Y CA -0.388 57.699 58.100 -0.021 0.000 1.303 322 Y CB -0.953 37.494 38.460 -0.022 0.000 1.015 322 Y HN 0.083 nan 8.280 nan 0.000 0.547 323 C N 0.586 119.596 119.300 -0.483 0.000 2.539 323 C HA 0.216 4.676 4.460 0.001 0.000 0.271 323 C C 0.858 175.774 174.990 -0.123 0.000 1.412 323 C CA -0.550 58.322 59.018 -0.244 0.000 1.729 323 C CB -1.288 26.273 27.740 -0.298 0.000 1.739 323 C HN 0.276 nan 8.230 nan 0.000 0.570 324 V N 4.155 124.009 119.914 -0.101 0.000 2.334 324 V HA 0.262 4.383 4.120 0.001 0.000 0.267 324 V C -1.720 174.373 176.094 -0.002 0.000 1.040 324 V CA -1.053 61.216 62.300 -0.052 0.000 0.866 324 V CB 0.558 32.344 31.823 -0.061 0.000 1.019 324 V HN 0.257 nan 8.190 nan 0.000 0.468 325 P HA 0.302 nan 4.420 nan 0.000 0.279 325 P C -0.189 177.147 177.300 0.059 0.000 1.276 325 P CA -0.345 62.778 63.100 0.039 0.000 0.801 325 P CB 0.742 32.475 31.700 0.055 0.000 1.127 326 T N 1.017 115.607 114.554 0.061 0.000 2.817 326 T HA 0.282 4.632 4.350 0.001 0.000 0.293 326 T C -0.366 174.432 174.700 0.164 0.000 0.964 326 T CA 0.079 62.247 62.100 0.114 0.000 1.085 326 T CB -0.237 68.702 68.868 0.118 0.000 0.921 326 T HN 0.212 nan 8.240 nan 0.000 0.502 327 F N 6.189 126.136 119.950 -0.004 0.000 2.404 327 F HA 0.534 5.061 4.527 0.000 0.000 0.358 327 F C -0.233 175.519 175.800 -0.081 0.000 1.120 327 F CA -1.411 56.562 58.000 -0.045 0.000 1.144 327 F CB 0.146 39.136 39.000 -0.018 0.000 1.133 327 F HN 0.318 nan 8.300 nan 0.000 0.495 328 V N 5.665 125.219 119.914 -0.599 0.000 2.680 328 V HA 0.773 4.893 4.120 0.001 0.000 0.309 328 V C -1.066 174.644 176.094 -0.641 0.000 1.052 328 V CA -0.959 60.963 62.300 -0.630 0.000 0.908 328 V CB 1.094 32.543 31.823 -0.624 0.000 1.001 328 V HN 0.793 nan 8.190 nan 0.000 0.431 329 V N 2.057 121.678 119.914 -0.488 0.000 2.370 329 V HA 0.535 4.656 4.120 0.001 0.000 0.283 329 V C -0.332 175.668 176.094 -0.157 0.000 1.023 329 V CA -0.108 62.026 62.300 -0.277 0.000 0.857 329 V CB 1.189 32.874 31.823 -0.229 0.000 0.985 329 V HN 1.050 nan 8.190 nan 0.000 0.443 330 D N 5.876 126.235 120.400 -0.069 0.000 2.338 330 D HA 0.393 5.033 4.640 0.001 0.000 0.255 330 D C 0.434 176.695 176.300 -0.066 0.000 1.237 330 D CA 0.328 54.302 54.000 -0.044 0.000 0.883 330 D CB 1.525 42.321 40.800 -0.005 0.000 1.087 330 D HN 0.994 nan 8.370 nan 0.000 0.485 331 A N 5.425 128.197 122.820 -0.079 0.000 2.491 331 A HA 0.323 4.643 4.320 0.001 0.000 0.261 331 A C -2.145 175.370 177.584 -0.115 0.000 1.101 331 A CA -0.958 51.024 52.037 -0.092 0.000 0.772 331 A CB 0.021 18.965 19.000 -0.093 0.000 1.043 331 A HN 0.396 nan 8.150 nan 0.000 0.501 332 P HA 0.261 nan 4.420 nan 0.000 0.265 332 P C 1.079 178.240 177.300 -0.232 0.000 1.193 332 P CA 1.710 64.736 63.100 -0.124 0.000 0.765 332 P CB 0.708 32.364 31.700 -0.073 0.000 0.823 333 G N 2.188 110.719 108.800 -0.447 0.000 2.175 333 G HA2 -0.087 3.874 3.960 0.001 0.000 0.244 333 G HA3 -0.087 3.874 3.960 0.001 0.000 0.244 333 G C 0.786 175.242 174.900 -0.740 0.000 0.982 333 G CA 0.252 44.836 45.100 -0.859 0.000 0.641 333 G HN 1.069 nan 8.290 nan 0.000 0.527 334 G N -1.053 107.501 108.800 -0.410 0.000 2.132 334 G HA2 0.149 4.110 3.960 0.001 0.000 0.234 334 G HA3 0.149 4.110 3.960 0.001 0.000 0.234 334 G C 1.623 176.394 174.900 -0.216 0.000 0.989 334 G CA 1.133 46.089 45.100 -0.241 0.000 0.676 334 G HN 1.944 nan 8.290 nan 0.000 0.522 335 G N -0.182 108.507 108.800 -0.186 0.000 2.848 335 G HA2 0.530 4.490 3.960 0.001 0.000 0.208 335 G HA3 0.530 4.490 3.960 0.001 0.000 0.208 335 G C 1.476 176.311 174.900 -0.109 0.000 1.152 335 G CA 1.527 46.545 45.100 -0.135 0.000 0.789 335 G HN 2.138 nan 8.290 nan 0.000 0.531 336 G N -0.129 108.588 108.800 -0.139 0.000 2.725 336 G HA2 -0.203 3.757 3.960 0.001 0.000 0.220 336 G HA3 -0.203 3.757 3.960 0.001 0.000 0.220 336 G C -0.360 174.570 174.900 0.051 0.000 1.357 336 G CA -0.532 44.557 45.100 -0.019 0.000 0.866 336 G HN 0.484 nan 8.290 nan 0.000 0.548 337 K N 0.834 121.308 120.400 0.123 0.000 2.338 337 K HA 0.470 4.790 4.320 0.001 0.000 0.290 337 K C -0.087 176.459 176.600 -0.089 0.000 1.069 337 K CA 0.161 56.404 56.287 -0.073 0.000 0.941 337 K CB 0.764 33.109 32.500 -0.259 0.000 1.023 337 K HN 0.452 nan 8.250 nan 0.000 0.477 338 T N 5.951 120.427 114.554 -0.130 0.000 2.743 338 T HA 0.266 4.616 4.350 0.001 0.000 0.292 338 T C -2.321 172.271 174.700 -0.180 0.000 0.972 338 T CA -1.805 60.226 62.100 -0.116 0.000 0.967 338 T CB 1.014 69.823 68.868 -0.100 0.000 0.926 338 T HN 0.349 nan 8.240 nan 0.000 0.459 339 P HA 0.531 nan 4.420 nan 0.000 0.277 339 P C -0.779 176.457 177.300 -0.107 0.000 1.240 339 P CA -0.399 62.625 63.100 -0.126 0.000 0.798 339 P CB 1.006 32.685 31.700 -0.036 0.000 0.979 343 N N -0.297 118.215 118.700 -0.314 0.000 2.421 343 N HA 0.390 5.130 4.740 0.001 0.000 0.285 343 N C -0.520 174.768 175.510 -0.370 0.000 1.027 343 N CA -0.448 52.477 53.050 -0.209 0.000 0.918 343 N CB 1.058 39.488 38.487 -0.096 0.000 1.152 343 N HN 0.394 nan 8.380 nan 0.000 0.485 344 Y N 0.117 120.430 120.300 0.023 0.000 2.444 344 Y HA 0.238 4.789 4.550 0.001 0.000 0.252 344 Y C 0.347 176.254 175.900 0.013 0.000 1.091 344 Y CA -0.329 57.785 58.100 0.022 0.000 1.276 344 Y CB 0.783 39.259 38.460 0.026 0.000 1.170 344 Y HN 0.262 nan 8.280 nan 0.000 0.517 345 V N 3.454 123.441 119.914 0.123 0.000 2.465 345 V HA 0.109 4.230 4.120 0.001 0.000 0.279 345 V C 0.937 177.055 176.094 0.039 0.000 1.045 345 V CA -0.165 62.178 62.300 0.072 0.000 0.938 345 V CB 1.223 33.078 31.823 0.053 0.000 0.986 345 V HN 0.349 nan 8.190 nan 0.000 0.467 346 I N 0.964 121.553 120.570 0.033 0.000 4.244 346 I HA 0.471 4.642 4.170 0.001 0.000 0.318 346 I C 0.696 176.822 176.117 0.017 0.000 1.282 346 I CA 0.301 61.612 61.300 0.017 0.000 1.276 346 I CB 0.965 38.971 38.000 0.011 0.000 1.183 346 I HN 0.542 nan 8.210 nan 0.000 0.431 347 S N 0.086 115.799 115.700 0.022 0.000 2.643 347 S HA 0.599 5.069 4.470 0.001 0.000 0.270 347 S C -1.873 172.741 174.600 0.022 0.000 1.166 347 S CA -0.542 57.670 58.200 0.020 0.000 0.815 347 S CB 1.729 64.940 63.200 0.017 0.000 1.139 347 S HN 0.574 nan 8.310 nan 0.000 0.472 348 Q N -0.127 119.686 119.800 0.021 0.000 2.687 348 Q HA 0.721 5.061 4.340 0.001 0.000 0.295 348 Q C -1.238 174.774 176.000 0.021 0.000 0.920 348 Q CA -0.949 54.866 55.803 0.019 0.000 0.766 348 Q CB 1.154 29.905 28.738 0.022 0.000 1.467 348 Q HN 0.744 nan 8.270 nan 0.000 0.415 349 S N -1.026 114.679 115.700 0.008 0.000 2.998 349 S HA 0.358 4.828 4.470 0.001 0.000 0.323 349 S C 0.804 175.420 174.600 0.027 0.000 1.141 349 S CA 0.018 58.238 58.200 0.033 0.000 0.873 349 S CB 0.266 63.478 63.200 0.021 0.000 1.315 349 S HN 0.928 nan 8.310 nan 0.000 0.637 350 H N 0.934 120.014 119.070 0.017 0.000 2.491 350 H HA 0.051 4.608 4.556 0.001 0.000 0.290 350 H C 0.093 175.434 175.328 0.021 0.000 1.050 350 H CA 1.824 57.884 56.048 0.019 0.000 1.309 350 H CB -0.413 29.359 29.762 0.018 0.000 1.392 350 H HN 0.774 nan 8.280 nan 0.000 0.554 351 D N -0.824 119.265 120.400 -0.517 0.000 2.602 351 D HA 0.207 4.847 4.640 0.001 0.000 0.265 351 D C -0.178 175.997 176.300 -0.208 0.000 1.454 351 D CA -0.440 53.362 54.000 -0.330 0.000 0.795 351 D CB 0.235 40.794 40.800 -0.401 0.000 1.140 351 D HN 0.176 nan 8.370 nan 0.000 0.486 352 K N 0.006 120.315 120.400 -0.152 0.000 2.469 352 K HA 0.664 4.984 4.320 0.001 0.000 0.254 352 K C -1.356 175.245 176.600 0.003 0.000 0.939 352 K CA -1.006 55.242 56.287 -0.065 0.000 0.812 352 K CB 3.436 35.890 32.500 -0.077 0.000 1.301 352 K HN -0.189 nan 8.250 nan 0.000 0.433 353 V N 3.762 123.716 119.914 0.067 0.000 2.448 353 V HA 0.370 4.491 4.120 0.001 0.000 0.295 353 V C -0.432 175.705 176.094 0.073 0.000 1.025 353 V CA -0.957 61.387 62.300 0.073 0.000 0.859 353 V CB 1.446 33.321 31.823 0.087 0.000 0.988 353 V HN 0.596 nan 8.190 nan 0.000 0.431 354 I N 6.146 126.745 120.570 0.047 0.000 2.331 354 I HA 0.489 4.660 4.170 0.001 0.000 0.292 354 I C -0.218 175.930 176.117 0.052 0.000 0.998 354 I CA -0.265 61.062 61.300 0.045 0.000 1.267 354 I CB 1.124 39.141 38.000 0.028 0.000 1.386 354 I HN 0.402 nan 8.210 nan 0.000 0.476 355 L N 6.513 127.772 121.223 0.061 0.000 2.341 355 L HA 0.620 4.960 4.340 0.001 0.000 0.267 355 L C -0.082 176.835 176.870 0.078 0.000 1.009 355 L CA -0.742 54.145 54.840 0.078 0.000 0.819 355 L CB 1.962 44.068 42.059 0.078 0.000 1.323 355 L HN 0.630 nan 8.230 nan 0.000 0.425 356 R N 0.317 120.884 120.500 0.112 0.000 2.832 356 R HA 0.711 5.051 4.340 0.001 0.000 0.271 356 R C -0.805 175.611 176.300 0.194 0.000 0.996 356 R CA -0.764 55.396 56.100 0.099 0.000 0.977 356 R CB 0.923 31.256 30.300 0.054 0.000 1.168 356 R HN 0.619 nan 8.270 nan 0.000 0.482 357 N N 1.086 119.864 118.700 0.131 0.000 2.813 357 N HA 0.150 4.890 4.740 0.001 0.000 0.320 357 N C 0.539 176.168 175.510 0.198 0.000 1.315 357 N CA -0.948 52.216 53.050 0.190 0.000 0.871 357 N CB -0.000 38.523 38.487 0.060 0.000 1.241 357 N HN 0.706 nan 8.380 nan 0.000 0.602 358 F N -0.690 119.326 119.950 0.111 0.000 2.250 358 F HA 0.098 4.625 4.527 0.001 0.000 0.301 358 F C 1.369 177.165 175.800 -0.006 0.000 1.077 358 F CA 0.981 59.011 58.000 0.051 0.000 1.348 358 F CB -0.390 38.508 39.000 -0.171 0.000 1.040 358 F HN 0.491 nan 8.300 nan 0.000 0.509 359 E N 0.484 120.175 120.200 -0.849 0.000 2.358 359 E HA 0.128 4.478 4.350 0.001 0.000 0.195 359 E C 1.863 178.330 176.600 -0.222 0.000 1.010 359 E CA 0.559 56.623 56.400 -0.560 0.000 0.856 359 E CB -0.262 29.032 29.700 -0.675 0.000 0.795 359 E HN 0.648 nan 8.360 nan 0.000 0.504 360 G N 0.972 109.689 108.800 -0.139 0.000 2.157 360 G HA2 -0.265 3.696 3.960 0.001 0.000 0.248 360 G HA3 -0.265 3.696 3.960 0.001 0.000 0.248 360 G C 0.313 175.173 174.900 -0.066 0.000 0.979 360 G CA 0.108 45.169 45.100 -0.065 0.000 0.650 360 G HN 0.152 nan 8.290 nan 0.000 0.529 361 V N 1.352 121.207 119.914 -0.099 0.000 2.572 361 V HA 0.416 4.536 4.120 0.001 0.000 0.291 361 V C 0.950 177.028 176.094 -0.028 0.000 1.039 361 V CA 0.305 62.563 62.300 -0.069 0.000 1.055 361 V CB 1.303 33.071 31.823 -0.092 0.000 0.969 361 V HN 0.314 nan 8.190 nan 0.000 0.482 362 I N 5.094 125.656 120.570 -0.013 0.000 2.362 362 I HA 0.496 4.666 4.170 0.001 0.000 0.289 362 I C 0.285 176.407 176.117 0.010 0.000 0.994 362 I CA 0.069 61.372 61.300 0.006 0.000 1.158 362 I CB 1.828 39.830 38.000 0.004 0.000 1.315 362 I HN 0.731 nan 8.210 nan 0.000 0.451 363 T N 1.587 116.155 114.554 0.024 0.000 2.831 363 T HA 0.538 4.889 4.350 0.001 0.000 0.287 363 T C -0.434 174.291 174.700 0.042 0.000 1.070 363 T CA -0.836 61.281 62.100 0.028 0.000 1.010 363 T CB 1.855 70.746 68.868 0.039 0.000 1.264 363 T HN 0.369 nan 8.240 nan 0.000 0.532 364 T N 1.558 116.135 114.554 0.038 0.000 2.786 364 T HA 0.450 4.800 4.350 0.001 0.000 0.283 364 T C -1.572 173.164 174.700 0.060 0.000 0.992 364 T CA -0.486 61.636 62.100 0.037 0.000 0.954 364 T CB 0.545 69.410 68.868 -0.004 0.000 0.934 364 T HN 0.569 nan 8.240 nan 0.000 0.440 365 Y N 2.657 122.943 120.300 -0.023 0.000 2.335 365 Y HA 0.477 5.027 4.550 0.000 0.000 0.339 365 Y C -0.097 175.779 175.900 -0.040 0.000 0.987 365 Y CA -0.676 57.407 58.100 -0.028 0.000 1.140 365 Y CB 0.846 39.290 38.460 -0.026 0.000 1.173 365 Y HN 0.583 nan 8.280 nan 0.000 0.486 366 S N 5.748 121.102 115.700 -0.576 0.000 2.475 366 S HA 0.271 4.741 4.470 0.001 0.000 0.281 366 S C -0.490 173.814 174.600 -0.494 0.000 1.198 366 S CA -0.831 57.124 58.200 -0.409 0.000 1.063 366 S CB 0.656 63.680 63.200 -0.294 0.000 0.972 366 S HN 0.685 nan 8.310 nan 0.000 0.486 367 E N 2.985 123.066 120.200 -0.198 0.000 2.283 367 E HA 0.323 4.673 4.350 0.001 0.000 0.267 367 E C -2.180 174.390 176.600 -0.052 0.000 1.045 367 E CA -2.091 54.275 56.400 -0.057 0.000 0.884 367 E CB 0.332 30.044 29.700 0.019 0.000 1.106 367 E HN 0.368 nan 8.360 nan 0.000 0.408 368 P HA 0.045 nan 4.420 nan 0.000 0.271 368 P C -0.418 176.919 177.300 0.061 0.000 1.216 368 P CA 0.095 63.217 63.100 0.038 0.000 0.776 368 P CB 0.674 32.434 31.700 0.101 0.000 0.881 369 I N 2.414 123.017 120.570 0.055 0.000 2.575 369 I HA -0.006 4.164 4.170 0.001 0.000 0.285 369 I C 0.412 176.587 176.117 0.096 0.000 1.085 369 I CA -0.137 61.206 61.300 0.072 0.000 1.403 369 I CB -0.284 37.748 38.000 0.053 0.000 1.409 369 I HN 0.610 nan 8.210 nan 0.000 0.557 370 N N 3.831 122.594 118.700 0.105 0.000 2.754 370 N HA -0.301 4.439 4.740 0.001 0.000 0.248 370 N C -0.856 174.724 175.510 0.117 0.000 1.093 370 N CA 0.319 53.424 53.050 0.092 0.000 0.699 370 N CB -1.335 37.184 38.487 0.054 0.000 1.016 370 N HN 0.543 nan 8.380 nan 0.000 0.552 371 Y N 1.298 121.615 120.300 0.029 0.000 2.497 371 Y HA 0.298 4.849 4.550 0.001 0.000 0.334 371 Y C 0.558 176.472 175.900 0.023 0.000 1.199 371 Y CA 0.664 58.780 58.100 0.027 0.000 1.425 371 Y CB 1.050 39.529 38.460 0.032 0.000 1.291 371 Y HN 0.065 nan 8.280 nan 0.000 0.562 372 T N 7.196 121.318 114.554 -0.720 0.000 2.916 372 T HA 0.506 4.856 4.350 0.001 0.000 0.305 372 T C -2.932 171.144 174.700 -1.039 0.000 1.119 372 T CA -2.024 59.661 62.100 -0.691 0.000 1.008 372 T CB 1.207 69.912 68.868 -0.271 0.000 1.129 372 T HN 0.489 nan 8.240 nan 0.000 0.480 373 P HA 0.285 nan 4.420 nan 0.000 0.268 373 P C 0.580 177.753 177.300 -0.212 0.000 1.205 373 P CA -0.073 62.819 63.100 -0.347 0.000 0.771 373 P CB 0.458 32.128 31.700 -0.051 0.000 0.858 374 G N 0.934 109.667 108.800 -0.113 0.000 3.126 374 G HA2 -0.005 3.956 3.960 0.001 0.000 0.224 374 G HA3 -0.005 3.956 3.960 0.001 0.000 0.224 374 G C 0.218 175.104 174.900 -0.023 0.000 1.142 374 G CA 0.045 45.106 45.100 -0.066 0.000 0.759 374 G HN 0.650 nan 8.290 nan 0.000 0.550 375 C N 1.287 120.583 119.300 -0.007 0.000 2.648 375 C HA 0.350 4.810 4.460 0.001 0.000 0.419 375 C C 0.711 175.699 174.990 -0.004 0.000 1.352 375 C CA -0.355 58.665 59.018 0.005 0.000 1.816 375 C CB -0.594 27.155 27.740 0.016 0.000 2.598 375 C HN 0.432 nan 8.230 nan 0.000 0.598 376 N N 3.427 122.126 118.700 -0.002 0.000 2.401 376 N HA 0.194 4.934 4.740 0.001 0.000 0.264 376 N C 0.287 175.797 175.510 0.000 0.000 1.238 376 N CA -0.368 52.680 53.050 -0.003 0.000 0.889 376 N CB 0.153 38.637 38.487 -0.005 0.000 1.196 376 N HN 0.885 nan 8.380 nan 0.000 0.511 377 C N -1.062 118.239 119.300 0.003 0.000 2.767 377 C HA 0.209 4.670 4.460 0.001 0.000 0.353 377 C C 1.724 176.716 174.990 0.004 0.000 1.376 377 C CA -0.369 58.651 59.018 0.004 0.000 2.284 377 C CB 0.712 28.456 27.740 0.007 0.000 2.535 377 C HN 0.373 nan 8.230 nan 0.000 0.745 378 D N -0.239 120.163 120.400 0.004 0.000 2.269 378 D HA -0.100 4.541 4.640 0.001 0.000 0.208 378 D C 2.084 178.387 176.300 0.005 0.000 0.963 378 D CA 1.503 55.506 54.000 0.004 0.000 0.864 378 D CB -0.136 40.667 40.800 0.005 0.000 0.936 378 D HN 0.622 nan 8.370 nan 0.000 0.505 379 V N -0.300 119.618 119.914 0.006 0.000 2.379 379 V HA -0.153 3.968 4.120 0.001 0.000 0.243 379 V C 2.246 178.344 176.094 0.006 0.000 1.035 379 V CA 1.239 63.544 62.300 0.008 0.000 1.035 379 V CB -0.553 31.276 31.823 0.010 0.000 0.673 379 V HN 0.189 nan 8.190 nan 0.000 0.457 380 C N 2.094 121.396 119.300 0.005 0.000 2.410 380 C HA -0.102 4.358 4.460 0.001 0.000 0.281 380 C C 2.834 177.824 174.990 -0.001 0.000 1.318 380 C CA 1.916 60.935 59.018 0.002 0.000 1.776 380 C CB -1.711 26.030 27.740 0.002 0.000 1.942 380 C HN 0.848 nan 8.230 nan 0.000 0.508 381 T N -3.124 111.430 114.554 -0.000 0.000 3.086 381 T HA 0.377 4.728 4.350 0.001 0.000 0.250 381 T C 1.433 176.133 174.700 -0.000 0.000 1.074 381 T CA 1.148 63.247 62.100 -0.002 0.000 0.988 381 T CB 0.092 68.958 68.868 -0.002 0.000 0.988 381 T HN 0.905 nan 8.240 nan 0.000 0.530 382 G N 1.956 110.758 108.800 0.002 0.000 2.157 382 G HA2 -0.270 3.691 3.960 0.001 0.000 0.248 382 G HA3 -0.270 3.691 3.960 0.001 0.000 0.248 382 G C 0.881 175.783 174.900 0.004 0.000 0.979 382 G CA 0.326 45.428 45.100 0.004 0.000 0.650 382 G HN 0.524 nan 8.290 nan 0.000 0.529 383 K N 0.132 120.534 120.400 0.003 0.000 2.217 383 K HA -0.001 4.320 4.320 0.001 0.000 0.202 383 K C 1.244 177.847 176.600 0.005 0.000 1.051 383 K CA 1.514 57.803 56.287 0.003 0.000 0.952 383 K CB 0.063 32.565 32.500 0.003 0.000 0.736 383 K HN 0.744 nan 8.250 nan 0.000 0.453 384 K N 0.247 120.651 120.400 0.007 0.000 2.477 384 K HA 0.325 4.645 4.320 0.001 0.000 0.255 384 K C -0.943 175.665 176.600 0.013 0.000 0.952 384 K CA -0.992 55.300 56.287 0.009 0.000 0.826 384 K CB 2.069 34.574 32.500 0.009 0.000 1.331 384 K HN -0.371 nan 8.250 nan 0.000 0.437 385 K N 1.871 122.281 120.400 0.016 0.000 2.183 385 K HA 0.323 4.643 4.320 0.001 0.000 0.274 385 K C -1.018 175.602 176.600 0.033 0.000 1.009 385 K CA -0.718 55.584 56.287 0.025 0.000 0.888 385 K CB 1.850 34.366 32.500 0.027 0.000 1.078 385 K HN 0.556 nan 8.250 nan 0.000 0.459 386 V N 3.286 123.224 119.914 0.039 0.000 2.588 386 V HA 0.296 4.417 4.120 0.001 0.000 0.304 386 V C -1.058 175.082 176.094 0.077 0.000 1.042 386 V CA -0.757 61.576 62.300 0.054 0.000 0.877 386 V CB 1.497 33.340 31.823 0.034 0.000 0.996 386 V HN 0.906 nan 8.190 nan 0.000 0.425 387 H N 6.088 125.159 119.070 0.002 0.000 2.580 387 H HA 0.632 5.188 4.556 0.001 0.000 0.322 387 H C -0.516 174.816 175.328 0.006 0.000 1.082 387 H CA -0.215 55.835 56.048 0.003 0.000 1.383 387 H CB 1.058 30.820 29.762 0.001 0.000 1.450 387 H HN 0.668 nan 8.280 nan 0.000 0.505 388 K N 4.394 124.483 120.400 -0.518 0.000 2.259 388 K HA 0.310 4.630 4.320 0.001 0.000 0.252 388 K C -0.823 175.394 176.600 -0.638 0.000 0.936 388 K CA -1.010 55.033 56.287 -0.407 0.000 0.810 388 K CB 2.649 35.035 32.500 -0.191 0.000 1.143 388 K HN 0.397 nan 8.250 nan 0.000 0.427 389 V N 1.715 121.424 119.914 -0.342 0.000 2.834 389 V HA 0.340 4.461 4.120 0.001 0.000 0.301 389 V C 1.285 177.322 176.094 -0.094 0.000 1.066 389 V CA 1.237 63.438 62.300 -0.165 0.000 1.052 389 V CB 0.856 32.680 31.823 0.001 0.000 1.021 389 V HN 1.058 nan 8.190 nan 0.000 0.480 390 G N 3.058 111.833 108.800 -0.042 0.000 2.583 390 G HA2 -0.271 3.689 3.960 0.001 0.000 0.292 390 G HA3 -0.271 3.689 3.960 0.001 0.000 0.292 390 G C 1.058 175.941 174.900 -0.028 0.000 1.203 390 G CA 1.066 46.155 45.100 -0.019 0.000 0.987 390 G HN 1.687 nan 8.290 nan 0.000 0.554 391 V N 0.174 120.076 119.914 -0.020 0.000 2.515 391 V HA 0.250 4.370 4.120 0.001 0.000 0.250 391 V C 3.119 179.198 176.094 -0.027 0.000 1.058 391 V CA 3.001 65.290 62.300 -0.018 0.000 1.064 391 V CB -1.051 30.765 31.823 -0.010 0.000 0.675 391 V HN 2.220 nan 8.190 nan 0.000 0.461 392 A N 0.756 123.555 122.820 -0.035 0.000 1.978 392 A HA -0.003 4.317 4.320 0.001 0.000 0.220 392 A C 2.392 179.938 177.584 -0.063 0.000 1.170 392 A CA 1.881 53.893 52.037 -0.043 0.000 0.636 392 A CB -1.528 17.444 19.000 -0.047 0.000 0.810 392 A HN 0.788 nan 8.150 nan 0.000 0.448 393 G N -0.272 108.473 108.800 -0.091 0.000 2.440 393 G HA2 -0.135 3.825 3.960 0.001 0.000 0.218 393 G HA3 -0.135 3.825 3.960 0.001 0.000 0.218 393 G C 1.337 176.206 174.900 -0.052 0.000 1.154 393 G CA 1.161 46.195 45.100 -0.110 0.000 0.767 393 G HN 0.356 nan 8.290 nan 0.000 0.552 394 L N -0.034 121.169 121.223 -0.033 0.000 2.046 394 L HA 0.045 4.385 4.340 0.001 0.000 0.208 394 L C 2.722 179.586 176.870 -0.010 0.000 1.077 394 L CA 0.897 55.728 54.840 -0.015 0.000 0.747 394 L CB -0.913 41.141 42.059 -0.009 0.000 0.896 394 L HN 0.096 nan 8.230 nan 0.000 0.432 395 L N -0.739 120.476 121.223 -0.013 0.000 2.141 395 L HA -0.126 4.215 4.340 0.001 0.000 0.209 395 L C 1.991 178.858 176.870 -0.005 0.000 1.094 395 L CA 1.255 56.092 54.840 -0.006 0.000 0.763 395 L CB -1.225 40.830 42.059 -0.006 0.000 0.908 395 L HN 0.345 nan 8.230 nan 0.000 0.437 396 N N -0.088 118.601 118.700 -0.018 0.000 2.521 396 N HA 0.008 4.749 4.740 0.001 0.000 0.188 396 N C 1.194 176.700 175.510 -0.008 0.000 1.146 396 N CA 0.861 53.901 53.050 -0.017 0.000 0.893 396 N CB 0.119 38.582 38.487 -0.040 0.000 0.975 396 N HN 0.345 nan 8.380 nan 0.000 0.451 397 G N -0.024 108.773 108.800 -0.004 0.000 2.132 397 G HA2 -0.245 3.716 3.960 0.001 0.000 0.234 397 G HA3 -0.245 3.716 3.960 0.001 0.000 0.234 397 G C -0.656 174.247 174.900 0.006 0.000 0.989 397 G CA -0.007 45.095 45.100 0.003 0.000 0.676 397 G HN 0.508 nan 8.290 nan 0.000 0.522 398 E N 0.443 120.644 120.200 0.001 0.000 2.081 398 E HA 0.519 4.869 4.350 0.001 0.000 0.281 398 E C 0.998 177.606 176.600 0.014 0.000 0.986 398 E CA -0.095 56.313 56.400 0.014 0.000 0.796 398 E CB 1.132 30.845 29.700 0.022 0.000 1.085 398 E HN 1.437 nan 8.360 nan 0.000 0.398 402 L N 2.201 123.426 121.223 0.003 0.000 2.294 402 L HA 0.481 4.821 4.340 0.001 0.000 0.283 402 L C -0.131 176.740 176.870 0.001 0.000 1.015 402 L CA -0.205 54.637 54.840 0.003 0.000 0.831 402 L CB 1.482 43.542 42.059 0.001 0.000 1.217 402 L HN 0.756 nan 8.230 nan 0.000 0.420 403 E N 3.886 124.087 120.200 0.002 0.000 2.179 403 E HA 0.445 4.795 4.350 0.001 0.000 0.275 403 E C -2.255 174.344 176.600 -0.001 0.000 0.945 403 E CA -1.959 54.442 56.400 0.001 0.000 0.792 403 E CB 1.191 30.892 29.700 0.001 0.000 1.125 403 E HN 0.347 nan 8.360 nan 0.000 0.397 404 P HA -0.035 nan 4.420 nan 0.000 0.269 404 P C -0.561 176.738 177.300 -0.002 0.000 1.209 404 P CA -0.460 62.638 63.100 -0.003 0.000 0.776 404 P CB 0.376 32.073 31.700 -0.004 0.000 0.876 405 V N 0.262 120.174 119.914 -0.003 0.000 2.673 405 V HA 0.420 4.541 4.120 0.001 0.000 0.303 405 V C 1.205 177.298 176.094 -0.002 0.000 1.046 405 V CA 0.573 62.872 62.300 -0.002 0.000 1.126 405 V CB -0.139 31.683 31.823 -0.002 0.000 0.934 405 V HN 1.006 nan 8.190 nan 0.000 0.487 406 G N 3.336 112.136 108.800 -0.001 0.000 2.175 406 G HA2 -0.203 3.758 3.960 0.001 0.000 0.244 406 G HA3 -0.203 3.758 3.960 0.001 0.000 0.244 406 G C 0.142 175.042 174.900 -0.001 0.000 0.982 406 G CA 0.054 45.153 45.100 -0.001 0.000 0.641 406 G HN 1.210 nan 8.290 nan 0.000 0.527 407 L N 1.615 122.837 121.223 -0.001 0.000 2.700 407 L HA 0.031 4.372 4.340 0.001 0.000 0.276 407 L C 1.680 178.550 176.870 -0.000 0.000 1.200 407 L CA 1.070 55.910 54.840 -0.001 0.000 0.951 407 L CB 0.179 42.238 42.059 -0.000 0.000 1.226 407 L HN 0.454 nan 8.230 nan 0.000 0.489 408 E N 3.874 124.074 120.200 -0.000 0.000 2.153 408 E HA -0.251 4.100 4.350 0.001 0.000 0.194 408 E C 1.784 178.384 176.600 0.000 0.000 0.988 408 E CA 1.006 57.407 56.400 0.000 0.000 0.811 408 E CB 0.143 29.843 29.700 0.000 0.000 0.746 408 E HN 0.615 nan 8.360 nan 0.000 0.466 409 R N 1.000 121.500 120.500 0.000 0.000 2.152 409 R HA -0.100 4.240 4.340 0.001 0.000 0.232 409 R C 1.585 177.885 176.300 0.001 0.000 1.117 409 R CA 1.108 57.208 56.100 0.001 0.000 0.981 409 R CB 0.091 30.392 30.300 0.001 0.000 0.870 409 R HN 0.033 nan 8.270 nan 0.000 0.451 410 N N 0.819 119.520 118.700 0.001 0.000 2.457 410 N HA -0.057 4.684 4.740 0.001 0.000 0.180 410 N C -0.383 175.128 175.510 0.001 0.000 1.050 410 N CA 0.730 53.780 53.050 0.001 0.000 0.906 410 N CB 0.153 38.641 38.487 0.001 0.000 0.968 410 N HN 0.163 nan 8.380 nan 0.000 0.445 411 K N 1.571 121.971 120.400 0.000 0.000 2.419 411 K HA 0.160 4.481 4.320 0.001 0.000 0.282 411 K C 0.162 176.762 176.600 0.000 0.000 1.056 411 K CA 0.508 56.795 56.287 0.000 0.000 1.035 411 K CB 0.671 33.171 32.500 0.000 0.000 0.921 411 K HN 0.100 nan 8.250 nan 0.000 0.472 412 R N 0.000 120.500 120.500 0.000 0.000 2.786 412 R HA 0.000 4.340 4.340 0.001 0.000 0.208 412 R CA 0.000 56.100 56.100 0.000 0.000 0.921 412 R CB 0.000 30.300 30.300 0.000 0.000 0.687 412 R HN 0.000 nan 8.270 nan 0.000 0.535