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 3l72_1_B DATA FIRST_RESID 19 DATA SEQUENCE PGAEDLEITK LPNGLIIASL ENFSPASRIG VFIKAGSRYE TTANLGTAHL DATA SEQUENCE LRLASPLTTK GASSFRITRG IEAVGGSLSV YSTREKMTYC VECLRDHVDT DATA SEQUENCE VMEYLLNVTT APEFRPWEVT DLQPQLKVDK AVAFQSPQVG VLENLHAAAY DATA SEQUENCE KTALANPLYC PDYRIGKITS EQLHHFVQNN FTSARMALVG IGVKHSDLKQ DATA SEQUENCE VAEQFLNIRS GAGTSSAKAT YWGGEIREQN GHSLVHAAVV TEGAAVGSAE DATA SEQUENCE ANAFSVLQHV LGAGPLIKRG SSVTSKLYQG VAKATTQPFD ASAFNVNYSD DATA SEQUENCE SGLFGFYTIS QAAHAGEVIR AAMNQLKAAA QGGVTEEDVT KAKNQLKATY DATA SEQUENCE LMSVETAQGL LNEIGSEALL SGTHTAPSVV AQKIDSVTSA DVVNAAKKFV DATA SEQUENCE SGKKSMAASG DLGSTPFLDE L 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.006 177.300 -0.491 0.000 1.155 19 P CA 0.000 62.946 63.100 -0.257 0.000 0.800 19 P CB 0.000 nan 31.700 nan 0.000 0.726 20 G N -0.831 107.779 108.800 -0.318 0.000 2.667 20 G HA2 0.759 4.719 3.960 0.000 0.000 0.244 20 G HA3 0.759 4.719 3.960 0.000 0.000 0.244 20 G C -0.589 174.326 174.900 0.025 0.000 3.242 20 G CA 1.319 46.250 45.100 -0.282 0.000 0.634 20 G HN 2.004 nan 8.290 nan 0.000 0.410 21 A N 1.580 124.478 122.820 0.130 0.000 1.449 21 A HA 0.714 5.034 4.320 0.000 0.000 0.222 21 A C -0.655 176.974 177.584 0.076 0.000 0.906 21 A CA 0.413 52.509 52.037 0.098 0.000 0.620 21 A CB 0.078 nan 19.000 nan 0.000 0.567 21 A HN 2.149 nan 8.150 nan 0.000 0.323 22 E N 1.940 122.181 120.200 0.067 0.000 4.651 22 E HA 0.382 4.732 4.350 0.000 0.000 0.436 22 E C -0.613 176.001 176.600 0.023 0.000 1.180 22 E CA 1.181 57.605 56.400 0.039 0.000 2.014 22 E CB 0.194 29.916 29.700 0.036 0.000 0.945 22 E HN 2.562 nan 8.360 nan 0.000 0.428 23 D N 1.702 122.101 120.400 -0.003 0.000 4.199 23 D HA -0.161 4.479 4.640 0.000 0.000 0.291 23 D C -1.056 175.205 176.300 -0.065 0.000 2.213 23 D CA 0.782 54.764 54.000 -0.030 0.000 1.174 23 D CB -0.736 40.050 40.800 -0.024 0.000 1.012 23 D HN 1.154 nan 8.370 nan 0.000 1.213 24 L N -0.423 120.753 121.223 -0.080 0.000 3.566 24 L HA 0.331 4.671 4.340 0.000 0.000 0.216 24 L C -0.810 176.015 176.870 -0.075 0.000 1.010 24 L CA -0.100 54.679 54.840 -0.101 0.000 1.341 24 L CB -0.105 41.805 42.059 -0.247 0.000 1.688 24 L HN 0.607 nan 8.230 nan 0.000 0.708 25 E N 2.873 123.041 120.200 -0.052 0.000 2.435 25 E HA 0.462 4.812 4.350 0.000 0.000 0.256 25 E C 0.198 176.776 176.600 -0.036 0.000 1.245 25 E CA 0.578 56.863 56.400 -0.192 0.000 0.989 25 E CB 1.190 30.517 29.700 -0.623 0.000 0.983 25 E HN 0.575 nan 8.360 nan 0.000 0.480 26 I N 1.050 121.570 120.570 -0.083 0.000 2.785 26 I HA 0.045 4.215 4.170 0.000 0.000 0.292 26 I C -0.865 175.303 176.117 0.084 0.000 1.692 26 I CA -0.051 61.321 61.300 0.121 0.000 0.765 26 I CB 0.243 38.278 38.000 0.058 0.000 1.872 26 I HN 0.393 nan 8.210 nan 0.000 0.554 27 T N 2.720 117.361 114.554 0.145 0.000 2.855 27 T HA 0.026 4.376 4.350 0.000 0.000 0.322 27 T C 0.498 175.253 174.700 0.091 0.000 1.088 27 T CA 0.158 62.324 62.100 0.110 0.000 1.104 27 T CB 0.751 69.739 68.868 0.200 0.000 0.996 27 T HN 0.400 nan 8.240 nan 0.000 0.549 28 K N 2.752 123.185 120.400 0.056 0.000 3.206 28 K HA 0.251 4.571 4.320 0.000 0.000 0.180 28 K C 0.120 176.741 176.600 0.035 0.000 1.088 28 K CA -0.254 56.058 56.287 0.042 0.000 0.872 28 K CB -0.078 32.440 32.500 0.030 0.000 0.976 28 K HN 0.573 nan 8.250 nan 0.000 0.564 29 L N 0.928 122.176 121.223 0.041 0.000 3.267 29 L HA -0.265 4.075 4.340 0.000 0.000 0.439 29 L C -1.297 175.588 176.870 0.024 0.000 1.318 29 L CA -0.109 54.751 54.840 0.033 0.000 0.760 29 L CB -0.136 41.943 42.059 0.034 0.000 0.888 29 L HN 0.310 nan 8.230 nan 0.000 0.782 30 P HA -0.237 nan 4.420 nan 0.000 0.205 30 P C 0.849 178.158 177.300 0.015 0.000 1.046 30 P CA 2.174 65.284 63.100 0.015 0.000 0.968 30 P CB -0.260 31.448 31.700 0.013 0.000 0.753 31 N N -1.137 117.572 118.700 0.015 0.000 2.661 31 N HA -0.142 4.598 4.740 0.000 0.000 0.196 31 N C 1.028 176.549 175.510 0.017 0.000 1.129 31 N CA 0.858 53.916 53.050 0.015 0.000 0.938 31 N CB -0.802 37.694 38.487 0.014 0.000 0.966 31 N HN 0.366 nan 8.380 nan 0.000 0.450 32 G N -0.011 108.801 108.800 0.019 0.000 2.157 32 G HA2 -0.260 3.700 3.960 0.000 0.000 0.239 32 G HA3 -0.260 3.700 3.960 0.000 0.000 0.239 32 G C -0.163 174.750 174.900 0.022 0.000 0.982 32 G CA 0.068 45.181 45.100 0.020 0.000 0.650 32 G HN 0.376 nan 8.290 nan 0.000 0.527 33 L N 1.279 122.516 121.223 0.022 0.000 2.397 33 L HA 0.742 5.082 4.340 0.000 0.000 0.271 33 L C 0.478 177.363 176.870 0.026 0.000 1.148 33 L CA -0.419 54.435 54.840 0.023 0.000 0.825 33 L CB 0.546 42.619 42.059 0.024 0.000 1.117 33 L HN 0.185 nan 8.230 nan 0.000 0.456 34 I N 5.382 125.966 120.570 0.024 0.000 2.607 34 I HA 0.423 4.593 4.170 0.000 0.000 0.305 34 I C -0.564 175.565 176.117 0.020 0.000 0.995 34 I CA -0.620 60.695 61.300 0.025 0.000 1.148 34 I CB 1.748 39.758 38.000 0.015 0.000 1.323 34 I HN 0.496 nan 8.210 nan 0.000 0.461 35 I N 4.223 124.812 120.570 0.032 0.000 2.499 35 I HA 0.502 4.672 4.170 0.000 0.000 0.288 35 I C -0.488 175.651 176.117 0.037 0.000 1.048 35 I CA -0.555 60.738 61.300 -0.012 0.000 1.062 35 I CB 2.054 40.017 38.000 -0.062 0.000 1.238 35 I HN 0.582 nan 8.210 nan 0.000 0.426 36 A N 4.378 127.186 122.820 -0.020 0.000 2.586 36 A HA 0.613 4.933 4.320 0.000 0.000 0.320 36 A C -0.345 177.234 177.584 -0.010 0.000 1.281 36 A CA -0.422 51.633 52.037 0.031 0.000 0.775 36 A CB 1.143 20.131 19.000 -0.019 0.000 1.122 36 A HN 0.628 nan 8.150 nan 0.000 0.470 37 S N 1.900 117.633 115.700 0.054 0.000 2.617 37 S HA 0.790 5.260 4.470 0.000 0.000 0.283 37 S C -0.818 173.814 174.600 0.053 0.000 1.189 37 S CA -0.396 57.815 58.200 0.019 0.000 1.036 37 S CB 1.200 64.365 63.200 -0.058 0.000 1.014 37 S HN 1.632 nan 8.310 nan 0.000 0.522 38 L N 3.117 124.332 121.223 -0.014 0.000 2.676 38 L HA 0.562 4.902 4.340 0.000 0.000 0.262 38 L C -1.070 175.755 176.870 -0.076 0.000 0.965 38 L CA -0.228 54.588 54.840 -0.039 0.000 0.920 38 L CB 1.670 43.697 42.059 -0.053 0.000 1.260 38 L HN 0.787 nan 8.230 nan 0.000 0.422 39 E N 3.197 123.330 120.200 -0.112 0.000 2.289 39 E HA 0.404 4.754 4.350 0.000 0.000 0.278 39 E C 0.093 176.580 176.600 -0.190 0.000 1.032 39 E CA 0.253 56.506 56.400 -0.245 0.000 0.854 39 E CB 0.801 30.269 29.700 -0.387 0.000 1.046 39 E HN 0.623 nan 8.360 nan 0.000 0.409 40 N N 4.408 123.003 118.700 -0.175 0.000 2.240 40 N HA 0.007 4.747 4.740 0.000 0.000 0.240 40 N C -0.606 174.989 175.510 0.142 0.000 1.277 40 N CA -0.404 52.661 53.050 0.025 0.000 0.873 40 N CB -0.619 37.882 38.487 0.023 0.000 1.222 40 N HN 0.502 nan 8.380 nan 0.000 0.507 41 F N 0.324 120.274 119.950 -0.001 0.000 3.079 41 F HA -0.258 4.269 4.527 0.000 0.000 0.274 41 F C 0.722 176.521 175.800 -0.001 0.000 0.940 41 F CA 0.648 58.647 58.000 -0.002 0.000 0.932 41 F CB -2.238 36.761 39.000 -0.002 0.000 0.891 41 F HN 0.145 nan 8.300 nan 0.000 0.722 42 S N 1.397 117.144 115.700 0.079 0.000 2.584 42 S HA 0.330 4.800 4.470 0.000 0.000 0.273 42 S C -0.399 174.229 174.600 0.047 0.000 1.311 42 S CA -1.027 57.209 58.200 0.060 0.000 1.034 42 S CB 1.081 64.298 63.200 0.029 0.000 0.939 42 S HN 0.094 nan 8.310 nan 0.000 0.513 43 P HA 0.106 nan 4.420 nan 0.000 0.236 43 P C -0.248 177.065 177.300 0.022 0.000 1.172 43 P CA 0.438 63.560 63.100 0.036 0.000 0.759 43 P CB -0.110 31.611 31.700 0.035 0.000 0.843 44 A N -0.780 122.051 122.820 0.018 0.000 2.422 44 A HA 0.591 4.911 4.320 0.000 0.000 0.302 44 A C -0.192 177.396 177.584 0.006 0.000 1.041 44 A CA -0.406 51.641 52.037 0.017 0.000 0.708 44 A CB 1.357 20.373 19.000 0.027 0.000 1.257 44 A HN -0.047 nan 8.150 nan 0.000 0.414 45 S N 0.227 115.930 115.700 0.005 0.000 2.646 45 S HA 0.739 5.209 4.470 0.000 0.000 0.276 45 S C 0.107 174.717 174.600 0.017 0.000 1.222 45 S CA -0.561 57.638 58.200 -0.002 0.000 1.014 45 S CB 1.188 64.382 63.200 -0.011 0.000 0.991 45 S HN 0.777 nan 8.310 nan 0.000 0.533 46 R N 1.595 122.107 120.500 0.020 0.000 2.850 46 R HA 0.404 4.744 4.340 0.000 0.000 0.266 46 R C -1.687 174.644 176.300 0.051 0.000 1.782 46 R CA -0.034 56.089 56.100 0.039 0.000 1.310 46 R CB -0.525 29.799 30.300 0.039 0.000 1.337 46 R HN 0.636 nan 8.270 nan 0.000 0.546 47 I N 1.933 122.534 120.570 0.050 0.000 2.612 47 I HA 0.708 4.878 4.170 0.000 0.000 0.295 47 I C 0.720 176.889 176.117 0.087 0.000 1.011 47 I CA -0.404 60.933 61.300 0.062 0.000 1.326 47 I CB 1.947 39.968 38.000 0.034 0.000 1.427 47 I HN 0.722 nan 8.210 nan 0.000 0.537 48 G N 3.533 112.410 108.800 0.129 0.000 2.733 48 G HA2 0.565 4.525 3.960 0.000 0.000 0.297 48 G HA3 0.565 4.525 3.960 0.000 0.000 0.297 48 G C -1.774 173.219 174.900 0.156 0.000 1.422 48 G CA -0.388 44.771 45.100 0.099 0.000 0.942 48 G HN 0.313 nan 8.290 nan 0.000 0.510 49 V N 1.825 121.770 119.914 0.052 0.000 2.313 49 V HA 0.442 4.562 4.120 0.000 0.000 0.278 49 V C -0.849 175.257 176.094 0.021 0.000 1.017 49 V CA -0.592 61.762 62.300 0.090 0.000 0.823 49 V CB 0.382 32.209 31.823 0.007 0.000 1.010 49 V HN 0.507 nan 8.190 nan 0.000 0.443 50 F N 5.591 125.544 119.950 0.006 0.000 2.394 50 F HA 0.678 5.205 4.527 -0.000 0.000 0.340 50 F C 0.335 176.091 175.800 -0.072 0.000 1.105 50 F CA -0.643 57.357 58.000 0.001 0.000 1.124 50 F CB 1.029 40.037 39.000 0.013 0.000 1.145 50 F HN 0.230 nan 8.300 nan 0.000 0.505 51 I N 1.846 122.441 120.570 0.041 0.000 2.894 51 I HA 0.291 4.461 4.170 0.000 0.000 0.302 51 I C -0.841 175.247 176.117 -0.049 0.000 1.188 51 I CA -1.181 60.047 61.300 -0.120 0.000 1.014 51 I CB 2.580 40.269 38.000 -0.519 0.000 1.242 51 I HN 0.376 nan 8.210 nan 0.000 0.430 52 K N 4.081 124.452 120.400 -0.049 0.000 2.183 52 K HA 0.701 5.021 4.320 0.000 0.000 0.272 52 K C -0.554 175.940 176.600 -0.176 0.000 1.113 52 K CA -0.120 56.172 56.287 0.009 0.000 0.949 52 K CB 0.912 33.465 32.500 0.089 0.000 1.365 52 K HN 0.678 nan 8.250 nan 0.000 0.420 53 A N 1.704 124.433 122.820 -0.151 0.000 2.529 53 A HA 0.938 5.258 4.320 0.000 0.000 0.296 53 A C -0.471 177.129 177.584 0.027 0.000 1.205 53 A CA -0.299 51.581 52.037 -0.263 0.000 0.671 53 A CB 1.684 20.817 19.000 0.223 0.000 1.301 53 A HN 0.661 nan 8.150 nan 0.000 0.450 54 G N -1.550 107.404 108.800 0.256 0.000 2.361 54 G HA2 0.470 4.430 3.960 0.000 0.000 0.331 54 G HA3 0.470 4.430 3.960 0.000 0.000 0.331 54 G C 0.673 175.788 174.900 0.358 0.000 1.324 54 G CA 0.509 45.778 45.100 0.282 0.000 0.984 54 G HN 2.120 nan 8.290 nan 0.000 0.586 55 S N -0.442 115.365 115.700 0.177 0.000 2.465 55 S HA -0.162 4.308 4.470 0.000 0.000 0.241 55 S C 2.019 176.724 174.600 0.176 0.000 1.000 55 S CA 1.735 60.011 58.200 0.127 0.000 0.964 55 S CB -0.208 62.990 63.200 -0.002 0.000 0.763 55 S HN 0.872 nan 8.310 nan 0.000 0.512 56 R N -0.109 120.529 120.500 0.230 0.000 2.152 56 R HA -0.068 4.272 4.340 0.000 0.000 0.232 56 R C 0.753 177.099 176.300 0.077 0.000 1.117 56 R CA 1.259 57.420 56.100 0.102 0.000 0.981 56 R CB -0.213 30.099 30.300 0.021 0.000 0.870 56 R HN 0.602 nan 8.270 nan 0.000 0.451 57 Y N 0.335 120.707 120.300 0.120 0.000 2.457 57 Y HA 0.305 4.855 4.550 0.000 0.000 0.263 57 Y C 0.034 176.037 175.900 0.171 0.000 1.164 57 Y CA -0.538 57.627 58.100 0.108 0.000 1.274 57 Y CB 0.122 38.604 38.460 0.035 0.000 1.097 57 Y HN -0.034 nan 8.280 nan 0.000 0.523 58 E N 0.288 120.696 120.200 0.346 0.000 2.373 58 E HA 0.317 4.667 4.350 0.000 0.000 0.263 58 E C -0.225 176.467 176.600 0.153 0.000 1.073 58 E CA 0.033 56.587 56.400 0.258 0.000 0.894 58 E CB 0.908 30.714 29.700 0.176 0.000 1.008 58 E HN 0.033 nan 8.360 nan 0.000 0.420 59 T N 0.336 114.968 114.554 0.130 0.000 2.930 59 T HA 0.065 4.415 4.350 0.000 0.000 0.290 59 T C 1.119 175.870 174.700 0.085 0.000 1.052 59 T CA -0.695 61.461 62.100 0.093 0.000 1.017 59 T CB 1.588 70.508 68.868 0.087 0.000 1.137 59 T HN 0.521 nan 8.240 nan 0.000 0.511 60 T N 1.119 115.719 114.554 0.076 0.000 2.760 60 T HA -0.219 4.131 4.350 0.000 0.000 0.269 60 T C 2.044 176.809 174.700 0.107 0.000 1.047 60 T CA 2.055 64.211 62.100 0.093 0.000 1.139 60 T CB -0.606 68.304 68.868 0.070 0.000 0.855 60 T HN 0.662 nan 8.240 nan 0.000 0.471 61 A N 2.039 124.909 122.820 0.083 0.000 1.969 61 A HA -0.052 4.268 4.320 0.000 0.000 0.218 61 A C 1.847 179.472 177.584 0.067 0.000 1.169 61 A CA 1.772 53.855 52.037 0.076 0.000 0.635 61 A CB -0.309 18.729 19.000 0.062 0.000 0.810 61 A HN 0.780 nan 8.150 nan 0.000 0.445 62 N N -0.566 118.175 118.700 0.067 0.000 2.238 62 N HA 0.185 4.925 4.740 0.000 0.000 0.235 62 N C -0.202 175.310 175.510 0.004 0.000 1.209 62 N CA -0.380 52.694 53.050 0.039 0.000 0.879 62 N CB -0.734 37.799 38.487 0.076 0.000 1.136 62 N HN 0.340 nan 8.380 nan 0.000 0.517 63 L N 0.496 121.723 121.223 0.007 0.000 2.621 63 L HA -0.070 4.270 4.340 0.000 0.000 0.313 63 L C 1.758 178.569 176.870 -0.098 0.000 1.277 63 L CA 1.640 56.462 54.840 -0.031 0.000 0.857 63 L CB -0.072 41.959 42.059 -0.047 0.000 1.093 63 L HN 0.520 nan 8.230 nan 0.000 0.527 64 G N 0.594 109.346 108.800 -0.080 0.000 2.322 64 G HA2 -0.437 3.523 3.960 0.000 0.000 0.264 64 G HA3 -0.437 3.523 3.960 0.000 0.000 0.264 64 G C 1.060 175.870 174.900 -0.150 0.000 0.992 64 G CA 1.112 46.161 45.100 -0.086 0.000 0.624 64 G HN 0.776 nan 8.290 nan 0.000 0.543 65 T N 0.207 114.640 114.554 -0.202 0.000 2.869 65 T HA 0.098 4.448 4.350 0.000 0.000 0.270 65 T C 2.595 176.994 174.700 -0.502 0.000 1.082 65 T CA 2.706 64.618 62.100 -0.314 0.000 1.123 65 T CB -0.434 68.276 68.868 -0.263 0.000 0.856 65 T HN 1.355 nan 8.240 nan 0.000 0.499 66 A N 0.133 122.650 122.820 -0.506 0.000 1.840 66 A HA -0.031 4.289 4.320 0.000 0.000 0.214 66 A C 2.067 179.534 177.584 -0.194 0.000 1.198 66 A CA 1.957 53.672 52.037 -0.538 0.000 0.608 66 A CB -1.352 17.473 19.000 -0.292 0.000 0.839 66 A HN 0.834 nan 8.150 nan 0.000 0.443 67 H N -0.915 118.040 119.070 -0.191 0.000 2.289 67 H HA -0.226 4.330 4.556 0.000 0.000 0.294 67 H C 2.037 177.284 175.328 -0.136 0.000 1.095 67 H CA 1.778 57.767 56.048 -0.099 0.000 1.256 67 H CB -0.128 29.616 29.762 -0.031 0.000 1.359 67 H HN 0.341 nan 8.280 nan 0.000 0.487 68 L N 0.647 121.787 121.223 -0.139 0.000 2.012 68 L HA -0.162 4.178 4.340 0.000 0.000 0.210 68 L C 2.437 179.167 176.870 -0.233 0.000 1.073 68 L CA 1.496 56.180 54.840 -0.259 0.000 0.748 68 L CB -0.887 40.980 42.059 -0.320 0.000 0.891 68 L HN 0.418 nan 8.230 nan 0.000 0.431 69 L N -0.191 120.868 121.223 -0.274 0.000 2.129 69 L HA -0.232 4.108 4.340 0.000 0.000 0.212 69 L C 2.721 179.552 176.870 -0.065 0.000 1.087 69 L CA 2.019 56.704 54.840 -0.257 0.000 0.757 69 L CB -0.710 41.182 42.059 -0.277 0.000 0.896 69 L HN 0.398 nan 8.230 nan 0.000 0.434 70 R N -0.810 119.665 120.500 -0.041 0.000 2.075 70 R HA -0.115 4.226 4.340 0.000 0.000 0.232 70 R C 2.160 178.418 176.300 -0.071 0.000 1.126 70 R CA 1.743 57.813 56.100 -0.050 0.000 0.963 70 R CB -0.264 30.024 30.300 -0.021 0.000 0.858 70 R HN 0.473 nan 8.270 nan 0.000 0.435 71 L N -0.066 121.131 121.223 -0.044 0.000 2.240 71 L HA 0.077 4.417 4.340 0.000 0.000 0.211 71 L C 2.398 179.227 176.870 -0.069 0.000 1.106 71 L CA 0.758 55.562 54.840 -0.060 0.000 0.793 71 L CB -0.443 41.575 42.059 -0.069 0.000 0.927 71 L HN 0.243 nan 8.230 nan 0.000 0.446 72 A N 0.556 123.321 122.820 -0.092 0.000 2.248 72 A HA -0.103 4.217 4.320 0.000 0.000 0.210 72 A C 2.420 180.035 177.584 0.052 0.000 1.174 72 A CA 1.145 53.133 52.037 -0.081 0.000 0.750 72 A CB -0.515 18.328 19.000 -0.261 0.000 0.780 72 A HN 0.528 nan 8.150 nan 0.000 0.478 73 S N 1.287 117.034 115.700 0.078 0.000 2.392 73 S HA -0.146 4.324 4.470 0.000 0.000 0.232 73 S C -0.170 174.506 174.600 0.126 0.000 1.041 73 S CA 1.544 59.843 58.200 0.165 0.000 1.026 73 S CB -1.606 61.648 63.200 0.090 0.000 0.845 73 S HN 0.624 nan 8.310 nan 0.000 0.465 74 P HA 0.259 nan 4.420 nan 0.000 0.249 74 P C 0.295 177.633 177.300 0.063 0.000 1.229 74 P CA 0.030 63.157 63.100 0.045 0.000 0.788 74 P CB -0.153 31.551 31.700 0.005 0.000 1.072 75 L N 0.839 122.112 121.223 0.083 0.000 2.473 75 L HA 0.105 4.445 4.340 0.000 0.000 0.268 75 L C 1.188 178.117 176.870 0.099 0.000 1.215 75 L CA -0.273 54.620 54.840 0.088 0.000 0.823 75 L CB -0.314 41.806 42.059 0.102 0.000 1.099 75 L HN -0.027 nan 8.230 nan 0.000 0.483 76 T N -1.314 113.294 114.554 0.090 0.000 2.946 76 T HA 0.208 4.558 4.350 0.000 0.000 0.311 76 T C 0.178 174.911 174.700 0.056 0.000 1.063 76 T CA -0.633 61.521 62.100 0.091 0.000 1.139 76 T CB 0.434 69.365 68.868 0.105 0.000 0.994 76 T HN 0.780 nan 8.240 nan 0.000 0.547 77 T N -0.290 114.300 114.554 0.060 0.000 2.949 77 T HA 0.469 4.819 4.350 0.000 0.000 0.287 77 T C 0.980 175.695 174.700 0.025 0.000 1.034 77 T CA -1.279 60.832 62.100 0.017 0.000 1.018 77 T CB 1.604 70.495 68.868 0.038 0.000 1.135 77 T HN 0.545 nan 8.240 nan 0.000 0.532 78 K N 0.066 120.466 120.400 0.001 0.000 2.280 78 K HA 0.021 4.341 4.320 0.000 0.000 0.202 78 K C 2.061 178.681 176.600 0.033 0.000 1.047 78 K CA 1.368 57.663 56.287 0.014 0.000 0.942 78 K CB -0.355 32.143 32.500 -0.003 0.000 0.739 78 K HN 0.775 nan 8.250 nan 0.000 0.457 79 G N 0.104 108.927 108.800 0.038 0.000 2.651 79 G HA2 0.236 4.197 3.960 0.000 0.000 0.207 79 G HA3 0.236 4.197 3.960 0.000 0.000 0.207 79 G C -0.046 174.897 174.900 0.071 0.000 1.131 79 G CA 0.219 45.346 45.100 0.045 0.000 0.816 79 G HN 0.277 nan 8.290 nan 0.000 0.534 80 A N 0.493 123.374 122.820 0.103 0.000 2.371 80 A HA 0.686 5.006 4.320 0.000 0.000 0.311 80 A C 0.080 177.763 177.584 0.166 0.000 1.068 80 A CA -0.225 51.917 52.037 0.176 0.000 0.744 80 A CB 1.344 20.532 19.000 0.315 0.000 1.239 80 A HN 0.642 nan 8.150 nan 0.000 0.435 81 S N 1.347 117.153 115.700 0.178 0.000 2.584 81 S HA 0.313 4.783 4.470 0.000 0.000 0.273 81 S C 1.274 175.974 174.600 0.167 0.000 1.311 81 S CA 0.221 58.527 58.200 0.176 0.000 1.034 81 S CB 1.428 64.754 63.200 0.210 0.000 0.939 81 S HN 1.372 nan 8.310 nan 0.000 0.513 82 S N 1.528 117.322 115.700 0.157 0.000 2.421 82 S HA -0.230 4.240 4.470 0.000 0.000 0.239 82 S C 1.267 175.948 174.600 0.136 0.000 1.054 82 S CA 1.869 60.147 58.200 0.130 0.000 1.035 82 S CB -0.805 62.479 63.200 0.140 0.000 0.840 82 S HN 0.746 nan 8.310 nan 0.000 0.475 83 F N 1.857 121.821 119.950 0.024 0.000 2.053 83 F HA 0.176 4.703 4.527 0.000 0.000 0.292 83 F C 2.514 178.298 175.800 -0.027 0.000 1.125 83 F CA 1.793 59.795 58.000 0.003 0.000 1.193 83 F CB -0.789 38.223 39.000 0.020 0.000 0.996 83 F HN 0.084 nan 8.300 nan 0.000 0.470 84 R N 0.454 120.921 120.500 -0.056 0.000 2.120 84 R HA -0.135 4.205 4.340 0.000 0.000 0.234 84 R C 2.293 178.378 176.300 -0.358 0.000 1.123 84 R CA 1.700 57.688 56.100 -0.185 0.000 0.975 84 R CB -0.457 29.910 30.300 0.112 0.000 0.866 84 R HN 0.436 nan 8.270 nan 0.000 0.446 85 I N -0.391 120.021 120.570 -0.263 0.000 2.163 85 I HA -0.293 3.877 4.170 0.000 0.000 0.243 85 I C 1.966 177.748 176.117 -0.558 0.000 1.085 85 I CA 1.642 62.648 61.300 -0.490 0.000 1.347 85 I CB -0.381 37.552 38.000 -0.112 0.000 1.044 85 I HN 0.214 nan 8.210 nan 0.000 0.408 86 T N 0.115 114.458 114.554 -0.351 0.000 2.770 86 T HA -0.032 4.318 4.350 0.000 0.000 0.258 86 T C 2.041 176.528 174.700 -0.354 0.000 1.039 86 T CA 0.708 62.631 62.100 -0.296 0.000 1.143 86 T CB -0.111 68.646 68.868 -0.185 0.000 0.866 86 T HN 0.142 nan 8.240 nan 0.000 0.428 87 R N 1.014 121.237 120.500 -0.461 0.000 2.120 87 R HA 0.045 4.385 4.340 0.000 0.000 0.234 87 R C 2.676 178.758 176.300 -0.362 0.000 1.123 87 R CA 1.230 57.063 56.100 -0.445 0.000 0.975 87 R CB -1.261 28.614 30.300 -0.709 0.000 0.866 87 R HN 0.503 nan 8.270 nan 0.000 0.446 88 G N 0.988 109.519 108.800 -0.449 0.000 2.414 88 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 88 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 88 G C 1.584 176.295 174.900 -0.315 0.000 1.188 88 G CA 0.284 45.159 45.100 -0.375 0.000 0.783 88 G HN 0.220 nan 8.290 nan 0.000 0.537 89 I N 0.559 120.853 120.570 -0.461 0.000 2.493 89 I HA -0.094 4.076 4.170 0.000 0.000 0.254 89 I C 2.648 178.667 176.117 -0.163 0.000 1.160 89 I CA 0.925 62.085 61.300 -0.235 0.000 1.445 89 I CB -0.146 37.720 38.000 -0.223 0.000 1.086 89 I HN 0.272 nan 8.210 nan 0.000 0.433 90 E N 0.946 121.032 120.200 -0.191 0.000 2.158 90 E HA -0.093 4.257 4.350 0.000 0.000 0.191 90 E C 2.337 178.857 176.600 -0.133 0.000 0.982 90 E CA 0.921 57.235 56.400 -0.143 0.000 0.823 90 E CB -0.044 29.569 29.700 -0.144 0.000 0.766 90 E HN 0.450 nan 8.360 nan 0.000 0.468 91 A N 1.417 124.147 122.820 -0.149 0.000 2.076 91 A HA -0.131 4.189 4.320 0.000 0.000 0.220 91 A C 2.099 179.585 177.584 -0.164 0.000 1.160 91 A CA 1.488 53.445 52.037 -0.132 0.000 0.653 91 A CB -0.352 18.578 19.000 -0.117 0.000 0.801 91 A HN 0.206 nan 8.150 nan 0.000 0.455 92 V N -4.760 115.034 119.914 -0.201 0.000 3.006 92 V HA 0.608 4.728 4.120 0.000 0.000 0.357 92 V C 0.944 176.917 176.094 -0.201 0.000 1.377 92 V CA 0.206 62.299 62.300 -0.344 0.000 1.198 92 V CB -0.837 30.692 31.823 -0.492 0.000 1.216 92 V HN 1.339 nan 8.190 nan 0.000 0.520 93 G N 0.173 108.902 108.800 -0.118 0.000 2.296 93 G HA2 -0.163 3.797 3.960 0.000 0.000 0.282 93 G HA3 -0.163 3.797 3.960 0.000 0.000 0.282 93 G C 0.578 175.457 174.900 -0.035 0.000 1.014 93 G CA 0.467 45.532 45.100 -0.060 0.000 0.812 93 G HN 1.444 nan 8.290 nan 0.000 0.508 94 G N -0.913 107.858 108.800 -0.048 0.000 2.522 94 G HA2 0.837 4.797 3.960 0.000 0.000 0.304 94 G HA3 0.837 4.797 3.960 0.000 0.000 0.304 94 G C 0.288 175.175 174.900 -0.023 0.000 1.210 94 G CA 0.649 45.739 45.100 -0.016 0.000 0.960 94 G HN 1.583 nan 8.290 nan 0.000 0.497 95 S N -1.627 114.071 115.700 -0.003 0.000 2.740 95 S HA 0.819 5.290 4.470 0.000 0.000 0.300 95 S C -1.309 173.289 174.600 -0.003 0.000 1.147 95 S CA -0.781 57.412 58.200 -0.010 0.000 0.871 95 S CB 2.017 65.220 63.200 0.005 0.000 1.173 95 S HN 1.499 nan 8.310 nan 0.000 0.510 96 L N 0.809 122.021 121.223 -0.019 0.000 2.705 96 L HA 0.728 5.068 4.340 0.000 0.000 0.260 96 L C -1.320 175.506 176.870 -0.074 0.000 0.921 96 L CA 0.295 55.125 54.840 -0.016 0.000 0.948 96 L CB 1.331 43.386 42.059 -0.008 0.000 1.427 96 L HN 1.212 nan 8.230 nan 0.000 0.432 97 S N 2.578 118.210 115.700 -0.114 0.000 2.615 97 S HA 0.923 5.393 4.470 0.000 0.000 0.269 97 S C -1.440 172.903 174.600 -0.428 0.000 1.161 97 S CA -0.825 57.196 58.200 -0.299 0.000 0.817 97 S CB 1.951 64.897 63.200 -0.422 0.000 1.131 97 S HN 0.589 nan 8.310 nan 0.000 0.467 98 V N 1.936 121.479 119.914 -0.618 0.000 2.525 98 V HA 0.547 4.667 4.120 0.000 0.000 0.299 98 V C -1.834 173.902 176.094 -0.596 0.000 1.034 98 V CA -0.486 61.435 62.300 -0.631 0.000 0.863 98 V CB 1.036 32.425 31.823 -0.724 0.000 0.999 98 V HN 0.879 nan 8.190 nan 0.000 0.423 99 Y N 2.211 122.385 120.300 -0.210 0.000 2.468 99 Y HA 0.803 5.354 4.550 0.000 0.000 0.342 99 Y C 0.432 176.267 175.900 -0.109 0.000 1.021 99 Y CA -0.775 57.249 58.100 -0.127 0.000 1.079 99 Y CB 2.386 40.786 38.460 -0.099 0.000 1.226 99 Y HN 0.672 nan 8.280 nan 0.000 0.460 100 S N -0.495 115.252 115.700 0.078 0.000 2.537 100 S HA 0.670 5.140 4.470 0.000 0.000 0.271 100 S C -0.631 173.984 174.600 0.024 0.000 1.148 100 S CA -0.784 57.444 58.200 0.046 0.000 0.868 100 S CB 1.403 64.615 63.200 0.021 0.000 1.115 100 S HN 0.799 nan 8.310 nan 0.000 0.461 101 T N -0.360 114.227 114.554 0.054 0.000 2.892 101 T HA 0.519 4.869 4.350 0.000 0.000 0.280 101 T C 1.011 175.728 174.700 0.028 0.000 1.004 101 T CA -1.061 61.071 62.100 0.053 0.000 0.950 101 T CB 0.637 69.589 68.868 0.140 0.000 1.309 101 T HN 0.666 nan 8.240 nan 0.000 0.592 102 R N 0.729 121.231 120.500 0.003 0.000 2.280 102 R HA 0.049 4.389 4.340 0.000 0.000 0.207 102 R C 1.559 177.905 176.300 0.077 0.000 1.043 102 R CA 1.260 57.334 56.100 -0.043 0.000 1.006 102 R CB -0.164 30.011 30.300 -0.208 0.000 0.885 102 R HN 0.889 nan 8.270 nan 0.000 0.467 103 E N 0.959 121.238 120.200 0.133 0.000 2.715 103 E HA 0.069 4.419 4.350 0.000 0.000 0.224 103 E C -0.550 176.181 176.600 0.219 0.000 0.962 103 E CA -0.365 56.183 56.400 0.246 0.000 1.145 103 E CB 0.425 30.251 29.700 0.211 0.000 1.083 103 E HN 0.037 nan 8.360 nan 0.000 0.506 104 K N 0.628 121.127 120.400 0.164 0.000 2.502 104 K HA 0.570 4.890 4.320 0.000 0.000 0.257 104 K C -1.279 175.387 176.600 0.111 0.000 0.938 104 K CA -0.607 55.764 56.287 0.140 0.000 0.819 104 K CB 2.178 34.778 32.500 0.166 0.000 1.333 104 K HN 0.003 nan 8.250 nan 0.000 0.434 105 M N 1.815 121.467 119.600 0.086 0.000 2.393 105 M HA 0.445 4.925 4.480 0.000 0.000 0.299 105 M C -1.246 175.074 176.300 0.033 0.000 1.103 105 M CA -0.547 54.804 55.300 0.085 0.000 0.910 105 M CB 3.052 35.767 32.600 0.191 0.000 1.659 105 M HN 0.845 nan 8.290 nan 0.000 0.445 106 T N 2.135 116.674 114.554 -0.026 0.000 2.949 106 T HA 0.444 4.794 4.350 0.000 0.000 0.300 106 T C -1.395 173.261 174.700 -0.074 0.000 0.988 106 T CA -0.485 61.515 62.100 -0.166 0.000 0.993 106 T CB 0.473 69.067 68.868 -0.457 0.000 0.984 106 T HN 0.313 nan 8.240 nan 0.000 0.442 107 Y N 2.769 122.979 120.300 -0.149 0.000 2.595 107 Y HA 0.450 5.000 4.550 0.000 0.000 0.336 107 Y C 0.952 176.817 175.900 -0.059 0.000 0.996 107 Y CA -1.379 56.686 58.100 -0.060 0.000 1.260 107 Y CB -0.023 38.434 38.460 -0.006 0.000 1.108 107 Y HN 0.793 nan 8.280 nan 0.000 0.509 108 C N 1.523 120.867 119.300 0.073 0.000 2.529 108 C HA 0.979 5.439 4.460 0.000 0.000 0.329 108 C C 0.085 175.126 174.990 0.086 0.000 1.194 108 C CA -1.374 57.689 59.018 0.075 0.000 1.779 108 C CB 0.664 28.439 27.740 0.058 0.000 2.322 108 C HN 0.622 nan 8.230 nan 0.000 0.500 109 V N -0.867 119.094 119.914 0.078 0.000 2.789 109 V HA 0.741 4.861 4.120 0.000 0.000 0.311 109 V C -0.803 175.328 176.094 0.061 0.000 1.073 109 V CA -0.346 61.995 62.300 0.068 0.000 0.921 109 V CB 1.667 33.535 31.823 0.075 0.000 1.009 109 V HN 1.018 nan 8.190 nan 0.000 0.426 110 E N 2.446 122.678 120.200 0.054 0.000 2.249 110 E HA 0.865 5.215 4.350 0.000 0.000 0.263 110 E C -0.834 175.796 176.600 0.050 0.000 0.950 110 E CA -0.405 56.025 56.400 0.049 0.000 0.827 110 E CB 2.297 32.025 29.700 0.046 0.000 1.220 110 E HN 1.327 nan 8.360 nan 0.000 0.411 111 C N -1.388 117.945 119.300 0.054 0.000 2.951 111 C HA 0.289 4.749 4.460 0.000 0.000 0.331 111 C C -0.991 174.049 174.990 0.084 0.000 1.256 111 C CA -1.199 57.865 59.018 0.077 0.000 1.176 111 C CB -0.709 27.091 27.740 0.101 0.000 1.349 111 C HN 0.773 nan 8.230 nan 0.000 0.473 112 L N 2.123 123.425 121.223 0.132 0.000 2.482 112 L HA 0.296 4.636 4.340 0.000 0.000 0.273 112 L C 2.072 178.956 176.870 0.025 0.000 1.228 112 L CA -0.167 54.728 54.840 0.091 0.000 0.827 112 L CB 0.145 42.295 42.059 0.151 0.000 1.099 112 L HN 0.852 nan 8.230 nan 0.000 0.494 113 R N 0.891 121.374 120.500 -0.028 0.000 2.097 113 R HA -0.177 4.163 4.340 0.000 0.000 0.236 113 R C 1.386 177.615 176.300 -0.118 0.000 1.135 113 R CA 2.000 58.065 56.100 -0.058 0.000 0.934 113 R CB -0.514 29.754 30.300 -0.053 0.000 0.846 113 R HN 0.723 nan 8.270 nan 0.000 0.431 114 D N 0.251 120.507 120.400 -0.239 0.000 2.389 114 D HA -0.145 4.495 4.640 0.000 0.000 0.221 114 D C 0.806 176.853 176.300 -0.423 0.000 0.974 114 D CA 1.090 54.873 54.000 -0.361 0.000 0.923 114 D CB -0.171 40.339 40.800 -0.483 0.000 0.892 114 D HN 0.495 nan 8.370 nan 0.000 0.518 115 H N -0.471 118.600 119.070 0.002 0.000 2.581 115 H HA 0.205 4.761 4.556 0.000 0.000 0.275 115 H C 1.891 177.220 175.328 0.002 0.000 1.126 115 H CA -0.242 55.809 56.048 0.005 0.000 1.097 115 H CB 0.467 30.237 29.762 0.013 0.000 1.626 115 H HN -0.019 nan 8.280 nan 0.000 0.565 116 V N 1.723 121.668 119.914 0.052 0.000 2.237 116 V HA -0.269 3.851 4.120 0.000 0.000 0.245 116 V C 2.383 178.475 176.094 -0.002 0.000 1.046 116 V CA 2.342 64.654 62.300 0.021 0.000 1.007 116 V CB -0.227 31.586 31.823 -0.017 0.000 0.638 116 V HN 0.536 nan 8.190 nan 0.000 0.445 117 D N -0.304 120.081 120.400 -0.025 0.000 2.133 117 D HA -0.232 4.408 4.640 0.000 0.000 0.195 117 D C 1.908 178.165 176.300 -0.071 0.000 0.997 117 D CA 2.174 56.134 54.000 -0.068 0.000 0.840 117 D CB -0.796 39.969 40.800 -0.059 0.000 0.947 117 D HN 0.461 nan 8.370 nan 0.000 0.452 118 T N 1.104 115.657 114.554 -0.001 0.000 2.668 118 T HA -0.076 4.274 4.350 0.000 0.000 0.262 118 T C 2.296 177.023 174.700 0.044 0.000 1.045 118 T CA 1.419 63.531 62.100 0.020 0.000 1.152 118 T CB -0.534 68.398 68.868 0.106 0.000 0.864 118 T HN 0.044 nan 8.240 nan 0.000 0.419 119 V N 1.331 121.313 119.914 0.112 0.000 2.867 119 V HA -0.136 3.984 4.120 0.000 0.000 0.260 119 V C 2.316 178.470 176.094 0.101 0.000 1.099 119 V CA 1.277 63.681 62.300 0.174 0.000 1.122 119 V CB -0.740 31.153 31.823 0.117 0.000 0.708 119 V HN 0.348 nan 8.190 nan 0.000 0.490 120 M N 0.369 119.957 119.600 -0.020 0.000 2.123 120 M HA -0.091 4.389 4.480 0.000 0.000 0.263 120 M C 2.129 178.329 176.300 -0.166 0.000 1.069 120 M CA 1.897 57.147 55.300 -0.084 0.000 1.133 120 M CB -0.550 31.965 32.600 -0.141 0.000 1.356 120 M HN 0.418 nan 8.290 nan 0.000 0.415 121 E N -0.841 119.175 120.200 -0.307 0.000 2.108 121 E HA -0.294 4.056 4.350 0.000 0.000 0.203 121 E C 1.754 178.115 176.600 -0.398 0.000 1.022 121 E CA 2.308 58.444 56.400 -0.441 0.000 0.823 121 E CB -0.398 28.904 29.700 -0.663 0.000 0.744 121 E HN 0.717 nan 8.360 nan 0.000 0.456 122 Y N -0.128 120.160 120.300 -0.021 0.000 2.220 122 Y HA -0.129 4.421 4.550 0.000 0.000 0.291 122 Y C 2.327 178.236 175.900 0.014 0.000 1.129 122 Y CA 0.621 58.721 58.100 0.001 0.000 1.161 122 Y CB -0.428 38.032 38.460 0.001 0.000 0.997 122 Y HN 0.152 nan 8.280 nan 0.000 0.522 123 L N 0.647 121.944 121.223 0.124 0.000 1.990 123 L HA -0.229 4.111 4.340 0.000 0.000 0.213 123 L C 2.264 179.155 176.870 0.035 0.000 1.072 123 L CA 1.539 56.435 54.840 0.093 0.000 0.755 123 L CB -1.095 41.003 42.059 0.066 0.000 0.889 123 L HN 0.398 nan 8.230 nan 0.000 0.432 124 L N -0.679 120.534 121.223 -0.016 0.000 1.989 124 L HA -0.284 4.056 4.340 0.000 0.000 0.211 124 L C 2.435 179.304 176.870 -0.002 0.000 1.071 124 L CA 2.000 56.825 54.840 -0.025 0.000 0.749 124 L CB -0.602 41.413 42.059 -0.072 0.000 0.890 124 L HN 0.441 nan 8.230 nan 0.000 0.431 125 N N -0.240 118.461 118.700 0.001 0.000 2.069 125 N HA -0.180 4.560 4.740 0.000 0.000 0.191 125 N C 1.814 177.342 175.510 0.030 0.000 1.031 125 N CA 1.865 54.927 53.050 0.020 0.000 0.852 125 N CB -0.301 38.207 38.487 0.035 0.000 1.018 125 N HN 0.262 nan 8.380 nan 0.000 0.423 126 V N 1.073 121.029 119.914 0.070 0.000 2.332 126 V HA -0.218 3.902 4.120 0.000 0.000 0.248 126 V C 2.447 178.546 176.094 0.007 0.000 1.055 126 V CA 2.258 64.613 62.300 0.091 0.000 1.038 126 V CB -1.038 30.898 31.823 0.189 0.000 0.651 126 V HN 0.558 nan 8.190 nan 0.000 0.450 127 T N -2.834 111.673 114.554 -0.078 0.000 3.035 127 T HA -0.089 4.261 4.350 0.000 0.000 0.259 127 T C 1.714 176.420 174.700 0.010 0.000 1.078 127 T CA 1.414 63.425 62.100 -0.149 0.000 1.132 127 T CB -0.106 68.602 68.868 -0.267 0.000 0.900 127 T HN 0.605 nan 8.240 nan 0.000 0.480 128 T N -0.807 113.743 114.554 -0.006 0.000 3.038 128 T HA 0.519 4.869 4.350 0.000 0.000 0.244 128 T C 1.431 176.113 174.700 -0.031 0.000 1.016 128 T CA 0.270 62.375 62.100 0.008 0.000 1.098 128 T CB -0.184 68.697 68.868 0.022 0.000 0.954 128 T HN 0.387 nan 8.240 nan 0.000 0.469 129 A N 3.345 126.139 122.820 -0.045 0.000 3.106 129 A HA 0.563 4.883 4.320 0.000 0.000 0.306 129 A C -2.553 174.950 177.584 -0.135 0.000 1.192 129 A CA -1.461 50.534 52.037 -0.070 0.000 0.994 129 A CB 0.038 19.023 19.000 -0.024 0.000 1.107 129 A HN 0.489 nan 8.150 nan 0.000 0.585 130 P HA 0.193 nan 4.420 nan 0.000 0.274 130 P C -0.087 176.884 177.300 -0.548 0.000 1.231 130 P CA 0.109 62.915 63.100 -0.489 0.000 0.790 130 P CB 1.500 32.639 31.700 -0.935 0.000 0.951 131 E N 0.900 120.876 120.200 -0.373 0.000 2.447 131 E HA 0.148 4.498 4.350 0.000 0.000 0.204 131 E C -0.035 176.506 176.600 -0.099 0.000 0.977 131 E CA -0.293 56.010 56.400 -0.162 0.000 0.950 131 E CB -0.192 29.473 29.700 -0.058 0.000 0.975 131 E HN 0.442 nan 8.360 nan 0.000 0.496 132 F N 2.391 122.232 119.950 -0.183 0.000 2.642 132 F HA -0.288 4.239 4.527 0.000 0.000 0.200 132 F C 0.030 175.679 175.800 -0.253 0.000 1.041 132 F CA -0.214 57.625 58.000 -0.269 0.000 0.851 132 F CB -1.232 37.480 39.000 -0.479 0.000 0.727 132 F HN -0.022 nan 8.300 nan 0.000 0.848 133 R N 1.513 121.876 120.500 -0.229 0.000 2.401 133 R HA 0.050 4.390 4.340 0.000 0.000 0.299 133 R C -1.467 174.398 176.300 -0.725 0.000 1.064 133 R CA -1.423 54.267 56.100 -0.684 0.000 1.000 133 R CB 0.189 29.772 30.300 -1.195 0.000 0.973 133 R HN 0.033 nan 8.270 nan 0.000 0.438 134 P HA -0.269 nan 4.420 nan 0.000 0.219 134 P C 0.835 178.058 177.300 -0.128 0.000 1.159 134 P CA 1.762 64.737 63.100 -0.208 0.000 0.944 134 P CB -0.110 31.579 31.700 -0.017 0.000 0.792 135 W N 0.451 121.766 121.300 0.025 0.000 2.332 135 W HA -0.119 4.541 4.660 0.000 0.000 0.321 135 W C 1.968 178.491 176.519 0.008 0.000 1.219 135 W CA 1.262 58.614 57.345 0.011 0.000 1.277 135 W CB -1.807 27.661 29.460 0.012 0.000 1.161 135 W HN -0.028 nan 8.180 nan 0.000 0.476 136 E N 0.723 120.776 120.200 -0.245 0.000 2.086 136 E HA -0.272 4.078 4.350 0.000 0.000 0.200 136 E C 2.179 178.728 176.600 -0.085 0.000 1.012 136 E CA 2.457 58.810 56.400 -0.078 0.000 0.812 136 E CB -0.536 29.061 29.700 -0.172 0.000 0.743 136 E HN 0.252 nan 8.360 nan 0.000 0.453 137 V N 1.093 120.912 119.914 -0.159 0.000 2.261 137 V HA -0.270 3.850 4.120 0.000 0.000 0.246 137 V C 2.394 178.429 176.094 -0.098 0.000 1.047 137 V CA 2.324 64.536 62.300 -0.148 0.000 1.015 137 V CB -0.922 30.795 31.823 -0.176 0.000 0.642 137 V HN 0.362 nan 8.190 nan 0.000 0.446 138 T N -0.421 114.103 114.554 -0.051 0.000 2.720 138 T HA -0.220 4.130 4.350 0.000 0.000 0.268 138 T C 1.605 176.299 174.700 -0.011 0.000 1.037 138 T CA 1.693 63.781 62.100 -0.021 0.000 1.144 138 T CB -0.442 68.443 68.868 0.028 0.000 0.864 138 T HN 0.461 nan 8.240 nan 0.000 0.444 139 D N 0.828 121.241 120.400 0.021 0.000 2.144 139 D HA -0.031 4.609 4.640 0.000 0.000 0.199 139 D C 2.006 178.297 176.300 -0.016 0.000 0.984 139 D CA 0.547 54.561 54.000 0.023 0.000 0.834 139 D CB -0.341 40.498 40.800 0.065 0.000 0.955 139 D HN 0.240 nan 8.370 nan 0.000 0.465 140 L N 0.889 122.087 121.223 -0.041 0.000 2.068 140 L HA -0.089 4.251 4.340 0.000 0.000 0.204 140 L C 2.115 178.924 176.870 -0.102 0.000 1.076 140 L CA 1.465 56.262 54.840 -0.071 0.000 0.753 140 L CB -0.587 41.416 42.059 -0.092 0.000 0.910 140 L HN -0.090 nan 8.230 nan 0.000 0.439 141 Q N 0.441 120.171 119.800 -0.117 0.000 2.182 141 Q HA -0.226 4.114 4.340 0.000 0.000 0.213 141 Q C -0.473 175.447 176.000 -0.134 0.000 1.000 141 Q CA 2.528 58.246 55.803 -0.142 0.000 0.889 141 Q CB -1.668 26.994 28.738 -0.126 0.000 0.932 141 Q HN 0.532 nan 8.270 nan 0.000 0.415 142 P HA -0.181 nan 4.420 nan 0.000 0.225 142 P C 1.046 178.284 177.300 -0.104 0.000 1.148 142 P CA 1.253 64.298 63.100 -0.092 0.000 0.779 142 P CB 0.079 31.741 31.700 -0.064 0.000 0.780 143 Q N 0.527 120.261 119.800 -0.110 0.000 2.170 143 Q HA -0.098 4.242 4.340 0.000 0.000 0.203 143 Q C 2.225 178.140 176.000 -0.141 0.000 0.976 143 Q CA 1.211 56.949 55.803 -0.108 0.000 0.858 143 Q CB -1.252 27.427 28.738 -0.098 0.000 0.907 143 Q HN 0.220 nan 8.270 nan 0.000 0.433 144 L N -0.008 121.090 121.223 -0.208 0.000 2.127 144 L HA -0.206 4.134 4.340 0.000 0.000 0.211 144 L C 2.438 179.193 176.870 -0.192 0.000 1.089 144 L CA 1.437 56.098 54.840 -0.298 0.000 0.757 144 L CB -0.429 41.373 42.059 -0.427 0.000 0.899 144 L HN 0.213 nan 8.230 nan 0.000 0.434 145 K N -0.337 119.968 120.400 -0.159 0.000 2.063 145 K HA -0.163 4.157 4.320 0.000 0.000 0.208 145 K C 1.973 178.498 176.600 -0.124 0.000 1.048 145 K CA 1.282 57.488 56.287 -0.136 0.000 0.928 145 K CB 0.057 32.491 32.500 -0.110 0.000 0.713 145 K HN 0.080 nan 8.250 nan 0.000 0.442 146 V N 0.803 120.654 119.914 -0.106 0.000 2.278 146 V HA -0.203 3.917 4.120 0.000 0.000 0.238 146 V C 1.862 177.900 176.094 -0.094 0.000 1.039 146 V CA 2.075 64.323 62.300 -0.088 0.000 1.017 146 V CB -0.478 31.304 31.823 -0.069 0.000 0.657 146 V HN 0.433 nan 8.190 nan 0.000 0.462 147 D N 0.146 120.495 120.400 -0.086 0.000 2.218 147 D HA -0.318 4.322 4.640 0.000 0.000 0.194 147 D C 2.094 178.288 176.300 -0.176 0.000 1.007 147 D CA 2.178 56.127 54.000 -0.085 0.000 0.879 147 D CB -0.153 40.641 40.800 -0.011 0.000 0.918 147 D HN 0.422 nan 8.370 nan 0.000 0.449 148 K N -0.764 119.526 120.400 -0.184 0.000 2.103 148 K HA 0.024 4.344 4.320 0.000 0.000 0.204 148 K C 1.984 178.473 176.600 -0.184 0.000 1.052 148 K CA 1.010 57.117 56.287 -0.298 0.000 0.945 148 K CB -0.141 32.232 32.500 -0.211 0.000 0.722 148 K HN 0.164 nan 8.250 nan 0.000 0.443 149 A N 0.873 123.608 122.820 -0.142 0.000 1.968 149 A HA -0.065 4.255 4.320 0.000 0.000 0.217 149 A C 2.164 179.743 177.584 -0.008 0.000 1.169 149 A CA 1.361 53.352 52.037 -0.077 0.000 0.638 149 A CB -0.634 18.317 19.000 -0.082 0.000 0.812 149 A HN 0.281 nan 8.150 nan 0.000 0.446 150 V N -2.185 117.708 119.914 -0.034 0.000 2.307 150 V HA -0.049 4.071 4.120 0.000 0.000 0.245 150 V C 2.489 178.589 176.094 0.010 0.000 1.045 150 V CA 1.815 64.107 62.300 -0.014 0.000 1.024 150 V CB -1.494 30.310 31.823 -0.031 0.000 0.651 150 V HN 0.472 nan 8.190 nan 0.000 0.449 151 A N 0.279 123.087 122.820 -0.020 0.000 1.851 151 A HA -0.135 4.185 4.320 0.000 0.000 0.216 151 A C 1.922 179.563 177.584 0.095 0.000 1.195 151 A CA 2.152 54.194 52.037 0.009 0.000 0.622 151 A CB -1.205 17.685 19.000 -0.183 0.000 0.831 151 A HN 0.578 nan 8.150 nan 0.000 0.444 152 F N 1.025 120.932 119.950 -0.071 0.000 2.664 152 F HA -0.111 4.416 4.527 0.000 0.000 0.297 152 F C 2.433 178.216 175.800 -0.028 0.000 1.164 152 F CA 0.948 58.931 58.000 -0.027 0.000 1.472 152 F CB -0.346 38.633 39.000 -0.034 0.000 1.108 152 F HN 0.382 nan 8.300 nan 0.000 0.596 153 Q N -0.573 119.294 119.800 0.111 0.000 2.167 153 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 153 Q C 0.589 176.609 176.000 0.033 0.000 0.970 153 Q CA 0.975 56.818 55.803 0.067 0.000 0.855 153 Q CB -0.242 28.526 28.738 0.049 0.000 0.911 153 Q HN 0.243 nan 8.270 nan 0.000 0.438 154 S N 2.131 117.834 115.700 0.005 0.000 2.411 154 S HA 0.174 4.644 4.470 0.000 0.000 0.294 154 S C -2.052 172.493 174.600 -0.092 0.000 1.115 154 S CA -1.173 57.017 58.200 -0.016 0.000 1.071 154 S CB 1.282 64.484 63.200 0.003 0.000 0.967 154 S HN 0.021 nan 8.310 nan 0.000 0.488 155 P HA -0.212 nan 4.420 nan 0.000 0.219 155 P C 1.737 178.906 177.300 -0.218 0.000 1.146 155 P CA 0.752 63.656 63.100 -0.326 0.000 0.808 155 P CB 0.110 31.415 31.700 -0.658 0.000 0.779 156 Q N -0.002 119.777 119.800 -0.036 0.000 2.156 156 Q HA -0.227 4.113 4.340 0.000 0.000 0.211 156 Q C 1.817 177.859 176.000 0.069 0.000 0.995 156 Q CA 1.924 57.839 55.803 0.185 0.000 0.877 156 Q CB -0.735 28.080 28.738 0.129 0.000 0.920 156 Q HN 0.156 nan 8.270 nan 0.000 0.416 157 V N -0.004 119.859 119.914 -0.086 0.000 3.306 157 V HA 0.041 4.161 4.120 0.000 0.000 0.264 157 V C 1.822 177.682 176.094 -0.390 0.000 1.149 157 V CA 1.405 63.585 62.300 -0.201 0.000 1.143 157 V CB -0.012 31.674 31.823 -0.227 0.000 0.767 157 V HN 0.525 nan 8.190 nan 0.000 0.476 158 G N 0.241 108.815 108.800 -0.376 0.000 2.404 158 G HA2 -0.161 3.799 3.960 0.000 0.000 0.214 158 G HA3 -0.161 3.799 3.960 0.000 0.000 0.214 158 G C 1.635 176.426 174.900 -0.183 0.000 1.189 158 G CA 1.298 46.189 45.100 -0.348 0.000 0.789 158 G HN 0.660 nan 8.290 nan 0.000 0.533 159 V N -0.571 119.249 119.914 -0.157 0.000 2.626 159 V HA 0.024 4.144 4.120 0.000 0.000 0.252 159 V C 2.579 178.575 176.094 -0.163 0.000 1.067 159 V CA 1.164 63.364 62.300 -0.166 0.000 1.081 159 V CB -0.514 31.165 31.823 -0.241 0.000 0.686 159 V HN 0.291 nan 8.190 nan 0.000 0.468 160 L N -0.536 120.613 121.223 -0.124 0.000 2.109 160 L HA -0.015 4.325 4.340 0.000 0.000 0.207 160 L C 3.043 179.915 176.870 0.003 0.000 1.086 160 L CA 1.545 56.360 54.840 -0.042 0.000 0.760 160 L CB -0.705 41.359 42.059 0.008 0.000 0.910 160 L HN 0.358 nan 8.230 nan 0.000 0.437 161 E N 0.512 120.666 120.200 -0.077 0.000 2.031 161 E HA -0.180 4.170 4.350 0.000 0.000 0.193 161 E C 1.885 178.506 176.600 0.034 0.000 0.994 161 E CA 1.031 57.403 56.400 -0.046 0.000 0.800 161 E CB -0.278 29.422 29.700 0.001 0.000 0.752 161 E HN 0.506 nan 8.360 nan 0.000 0.447 162 N N 1.090 119.804 118.700 0.023 0.000 2.223 162 N HA -0.147 4.593 4.740 0.000 0.000 0.185 162 N C 2.041 177.565 175.510 0.022 0.000 1.016 162 N CA 0.471 53.542 53.050 0.035 0.000 0.863 162 N CB -0.314 38.175 38.487 0.005 0.000 0.983 162 N HN 0.076 nan 8.380 nan 0.000 0.429 163 L N 1.340 122.559 121.223 -0.007 0.000 1.943 163 L HA -0.179 4.161 4.340 0.000 0.000 0.215 163 L C 1.911 178.807 176.870 0.044 0.000 1.074 163 L CA 1.927 56.741 54.840 -0.043 0.000 0.759 163 L CB -1.012 40.986 42.059 -0.101 0.000 0.888 163 L HN 0.128 nan 8.230 nan 0.000 0.433 164 H N -0.546 118.515 119.070 -0.014 0.000 2.472 164 H HA -0.174 4.382 4.556 0.000 0.000 0.296 164 H C 2.054 177.406 175.328 0.041 0.000 1.120 164 H CA 1.572 57.602 56.048 -0.030 0.000 1.250 164 H CB -0.476 29.203 29.762 -0.138 0.000 1.366 164 H HN 0.564 nan 8.280 nan 0.000 0.524 165 A N 0.301 123.231 122.820 0.184 0.000 1.854 165 A HA 0.049 4.369 4.320 0.000 0.000 0.214 165 A C 2.499 180.294 177.584 0.351 0.000 1.192 165 A CA 1.322 53.499 52.037 0.233 0.000 0.611 165 A CB -0.934 18.185 19.000 0.198 0.000 0.832 165 A HN 0.447 nan 8.150 nan 0.000 0.442 166 A N -0.566 122.344 122.820 0.149 0.000 2.066 166 A HA 0.330 4.650 4.320 0.000 0.000 0.218 166 A C 2.188 179.636 177.584 -0.227 0.000 1.157 166 A CA 1.589 53.516 52.037 -0.183 0.000 0.670 166 A CB -0.577 18.222 19.000 -0.335 0.000 0.804 166 A HN 0.980 nan 8.150 nan 0.000 0.453 167 A N -2.204 120.596 122.820 -0.035 0.000 2.178 167 A HA 0.471 4.791 4.320 0.000 0.000 0.211 167 A C 0.488 177.897 177.584 -0.293 0.000 1.157 167 A CA 0.348 52.237 52.037 -0.247 0.000 0.780 167 A CB -0.070 18.826 19.000 -0.174 0.000 0.828 167 A HN 0.421 nan 8.150 nan 0.000 0.476 168 Y N -2.005 118.288 120.300 -0.012 0.000 2.790 168 Y HA 0.533 5.083 4.550 0.000 0.000 0.323 168 Y C 0.870 176.895 175.900 0.209 0.000 1.230 168 Y CA -1.122 57.008 58.100 0.052 0.000 1.121 168 Y CB 1.297 39.748 38.460 -0.016 0.000 1.328 168 Y HN -0.106 nan 8.280 nan 0.000 0.514 169 K N -0.506 120.050 120.400 0.259 0.000 2.521 169 K HA 0.302 4.622 4.320 0.000 0.000 0.213 169 K C -0.777 175.862 176.600 0.065 0.000 1.223 169 K CA 0.421 56.752 56.287 0.072 0.000 1.013 169 K CB 1.304 33.798 32.500 -0.009 0.000 1.017 169 K HN 0.837 nan 8.250 nan 0.000 0.591 170 T N -4.354 110.279 114.554 0.131 0.000 2.658 170 T HA 0.527 4.877 4.350 0.000 0.000 0.305 170 T C 0.581 175.317 174.700 0.061 0.000 1.551 170 T CA -0.427 61.717 62.100 0.074 0.000 0.985 170 T CB 0.980 69.875 68.868 0.045 0.000 1.731 170 T HN -0.049 nan 8.240 nan 0.000 0.486 171 A N 0.489 123.312 122.820 0.004 0.000 1.620 171 A HA -0.276 4.044 4.320 0.000 0.000 0.371 171 A C 1.788 179.297 177.584 -0.125 0.000 2.153 171 A CA 2.709 54.711 52.037 -0.058 0.000 1.078 171 A CB -2.290 16.665 19.000 -0.075 0.000 1.472 171 A HN 1.146 nan 8.150 nan 0.000 0.715 172 L N -0.823 120.263 121.223 -0.228 0.000 2.341 172 L HA 0.137 4.477 4.340 0.000 0.000 0.214 172 L C 2.838 179.456 176.870 -0.420 0.000 1.115 172 L CA 0.898 55.440 54.840 -0.496 0.000 0.820 172 L CB -0.434 41.040 42.059 -0.974 0.000 0.944 172 L HN 0.714 nan 8.230 nan 0.000 0.452 173 A N -0.498 122.190 122.820 -0.220 0.000 2.216 173 A HA -0.059 4.261 4.320 0.000 0.000 0.214 173 A C 0.771 178.355 177.584 -0.000 0.000 1.160 173 A CA 0.455 52.481 52.037 -0.018 0.000 0.725 173 A CB -0.543 18.552 19.000 0.159 0.000 0.784 173 A HN 0.328 nan 8.150 nan 0.000 0.472 174 N N 1.496 120.170 118.700 -0.044 0.000 2.497 174 N HA 0.231 4.972 4.740 0.000 0.000 0.271 174 N C -2.700 172.776 175.510 -0.056 0.000 1.142 174 N CA -1.528 51.510 53.050 -0.020 0.000 0.965 174 N CB 0.600 39.083 38.487 -0.006 0.000 1.077 174 N HN 0.258 nan 8.380 nan 0.000 0.462 175 P HA -0.043 nan 4.420 nan 0.000 0.269 175 P C 0.786 178.022 177.300 -0.105 0.000 1.209 175 P CA -0.370 62.704 63.100 -0.043 0.000 0.776 175 P CB 1.013 32.739 31.700 0.043 0.000 0.876 176 L N 2.936 124.019 121.223 -0.232 0.000 2.240 176 L HA 0.108 4.448 4.340 0.000 0.000 0.211 176 L C 0.452 177.072 176.870 -0.416 0.000 1.106 176 L CA 0.895 55.502 54.840 -0.387 0.000 0.793 176 L CB -0.759 40.930 42.059 -0.617 0.000 0.927 176 L HN 0.298 nan 8.230 nan 0.000 0.446 177 Y N -1.112 119.163 120.300 -0.042 0.000 2.328 177 Y HA 0.255 4.804 4.550 -0.000 0.000 0.337 177 Y C 0.607 176.609 175.900 0.170 0.000 0.966 177 Y CA -1.365 56.744 58.100 0.015 0.000 1.136 177 Y CB 0.988 39.530 38.460 0.137 0.000 1.170 177 Y HN -0.107 nan 8.280 nan 0.000 0.470 178 C N 8.114 127.723 119.300 0.516 0.000 2.211 178 C HA -0.019 4.441 4.460 0.000 0.000 0.393 178 C C -1.664 173.332 174.990 0.010 0.000 1.531 178 C CA -1.342 57.752 59.018 0.127 0.000 1.465 178 C CB -0.604 27.102 27.740 -0.057 0.000 2.534 178 C HN 0.539 nan 8.230 nan 0.000 0.592 179 P HA 0.123 nan 4.420 nan 0.000 0.270 179 P C 0.445 177.628 177.300 -0.195 0.000 1.223 179 P CA 0.283 63.313 63.100 -0.116 0.000 0.785 179 P CB 0.582 32.197 31.700 -0.141 0.000 0.923 180 D N 0.842 121.174 120.400 -0.112 0.000 2.106 180 D HA -0.218 4.422 4.640 0.000 0.000 0.191 180 D C 1.843 178.099 176.300 -0.073 0.000 0.997 180 D CA 1.856 55.800 54.000 -0.093 0.000 0.834 180 D CB -1.229 39.542 40.800 -0.047 0.000 0.956 180 D HN 0.595 nan 8.370 nan 0.000 0.448 181 Y N 0.617 120.894 120.300 -0.038 0.000 2.256 181 Y HA -0.067 4.483 4.550 0.000 0.000 0.288 181 Y C 1.740 177.617 175.900 -0.038 0.000 1.155 181 Y CA 1.178 59.258 58.100 -0.034 0.000 1.203 181 Y CB -0.566 37.880 38.460 -0.022 0.000 0.980 181 Y HN -0.155 nan 8.280 nan 0.000 0.530 182 R N 0.799 120.912 120.500 -0.645 0.000 2.313 182 R HA 0.136 4.476 4.340 0.000 0.000 0.199 182 R C -0.129 176.027 176.300 -0.241 0.000 0.958 182 R CA -0.124 55.699 56.100 -0.462 0.000 1.047 182 R CB -0.023 29.894 30.300 -0.638 0.000 0.955 182 R HN 0.280 nan 8.270 nan 0.000 0.481 183 I N 1.177 121.634 120.570 -0.189 0.000 2.517 183 I HA 0.003 4.173 4.170 0.000 0.000 0.285 183 I C 1.415 177.465 176.117 -0.112 0.000 1.106 183 I CA 1.000 62.205 61.300 -0.158 0.000 1.402 183 I CB 0.430 38.347 38.000 -0.139 0.000 1.399 183 I HN 0.470 nan 8.210 nan 0.000 0.535 184 G N 6.124 114.853 108.800 -0.119 0.000 2.176 184 G HA2 -0.310 3.650 3.960 0.000 0.000 0.253 184 G HA3 -0.310 3.650 3.960 0.000 0.000 0.253 184 G C 0.948 175.807 174.900 -0.068 0.000 0.979 184 G CA 0.094 45.142 45.100 -0.087 0.000 0.641 184 G HN 0.614 nan 8.290 nan 0.000 0.530 185 K N -0.318 120.038 120.400 -0.073 0.000 2.358 185 K HA 0.412 4.732 4.320 0.000 0.000 0.200 185 K C 0.871 177.433 176.600 -0.062 0.000 1.030 185 K CA -0.261 55.999 56.287 -0.045 0.000 1.097 185 K CB 0.561 33.058 32.500 -0.005 0.000 0.862 185 K HN 0.469 nan 8.250 nan 0.000 0.534 186 I N 2.120 122.630 120.570 -0.101 0.000 2.519 186 I HA -0.008 4.162 4.170 0.000 0.000 0.287 186 I C 0.889 176.941 176.117 -0.108 0.000 1.047 186 I CA -0.219 61.009 61.300 -0.119 0.000 1.381 186 I CB 1.107 39.004 38.000 -0.171 0.000 1.417 186 I HN 0.069 nan 8.210 nan 0.000 0.540 187 T N 0.627 115.122 114.554 -0.097 0.000 2.944 187 T HA 0.255 4.605 4.350 0.000 0.000 0.284 187 T C 0.873 175.524 174.700 -0.082 0.000 1.010 187 T CA -0.760 61.294 62.100 -0.077 0.000 1.025 187 T CB 1.684 70.516 68.868 -0.059 0.000 1.079 187 T HN 0.489 nan 8.240 nan 0.000 0.516 188 S N 0.398 116.080 115.700 -0.031 0.000 2.423 188 S HA -0.060 4.410 4.470 0.000 0.000 0.231 188 S C 1.741 176.461 174.600 0.200 0.000 1.014 188 S CA 1.139 59.363 58.200 0.041 0.000 0.965 188 S CB -0.440 62.823 63.200 0.106 0.000 0.785 188 S HN 0.814 nan 8.310 nan 0.000 0.495 189 E N 1.640 121.898 120.200 0.096 0.000 2.001 189 E HA -0.115 4.235 4.350 0.000 0.000 0.193 189 E C 2.266 178.826 176.600 -0.068 0.000 0.994 189 E CA 1.089 57.486 56.400 -0.005 0.000 0.815 189 E CB -0.345 29.194 29.700 -0.269 0.000 0.770 189 E HN 0.417 nan 8.360 nan 0.000 0.453 190 Q N 0.069 119.785 119.800 -0.141 0.000 2.207 190 Q HA -0.281 4.059 4.340 0.000 0.000 0.215 190 Q C 2.254 178.287 176.000 0.056 0.000 1.006 190 Q CA 1.570 57.339 55.803 -0.057 0.000 0.903 190 Q CB -0.451 28.246 28.738 -0.068 0.000 0.947 190 Q HN 0.306 nan 8.270 nan 0.000 0.414 191 L N -0.943 120.276 121.223 -0.008 0.000 1.961 191 L HA -0.221 4.119 4.340 0.000 0.000 0.209 191 L C 2.228 179.264 176.870 0.277 0.000 1.075 191 L CA 1.664 56.477 54.840 -0.044 0.000 0.749 191 L CB -0.760 41.010 42.059 -0.482 0.000 0.890 191 L HN 0.298 nan 8.230 nan 0.000 0.433 192 H N -1.167 118.163 119.070 0.433 0.000 2.272 192 H HA -0.265 4.291 4.556 0.000 0.000 0.289 192 H C 2.374 177.875 175.328 0.288 0.000 1.100 192 H CA 2.301 58.548 56.048 0.331 0.000 1.209 192 H CB -0.305 29.630 29.762 0.287 0.000 1.348 192 H HN 0.353 nan 8.280 nan 0.000 0.481 193 H N -1.040 118.177 119.070 0.245 0.000 2.319 193 H HA -0.170 4.386 4.556 0.000 0.000 0.297 193 H C 2.115 177.519 175.328 0.126 0.000 1.097 193 H CA 1.584 57.719 56.048 0.146 0.000 1.285 193 H CB -0.889 28.948 29.762 0.126 0.000 1.368 193 H HN 0.347 nan 8.280 nan 0.000 0.495 194 F N 0.402 120.443 119.950 0.153 0.000 2.161 194 F HA -0.202 4.325 4.527 0.000 0.000 0.300 194 F C 2.244 178.013 175.800 -0.051 0.000 1.089 194 F CA 0.903 58.930 58.000 0.044 0.000 1.282 194 F CB -0.204 38.791 39.000 -0.008 0.000 1.010 194 F HN -0.055 nan 8.300 nan 0.000 0.485 195 V N 0.178 120.169 119.914 0.128 0.000 2.379 195 V HA -0.270 3.850 4.120 0.000 0.000 0.245 195 V C 2.159 178.215 176.094 -0.063 0.000 1.044 195 V CA 2.053 64.249 62.300 -0.173 0.000 1.036 195 V CB -0.610 31.112 31.823 -0.167 0.000 0.664 195 V HN 0.371 nan 8.190 nan 0.000 0.453 196 Q N 0.133 119.938 119.800 0.010 0.000 2.050 196 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 196 Q C 2.037 178.029 176.000 -0.014 0.000 0.980 196 Q CA 1.631 57.433 55.803 -0.002 0.000 0.840 196 Q CB -0.293 28.426 28.738 -0.032 0.000 0.898 196 Q HN 0.628 nan 8.270 nan 0.000 0.424 197 N N 0.227 118.902 118.700 -0.041 0.000 2.331 197 N HA -0.046 4.694 4.740 0.000 0.000 0.180 197 N C 1.012 176.471 175.510 -0.085 0.000 1.019 197 N CA 0.844 53.856 53.050 -0.062 0.000 0.881 197 N CB 0.021 38.464 38.487 -0.073 0.000 0.972 197 N HN 0.333 nan 8.380 nan 0.000 0.435 198 N N -0.362 118.266 118.700 -0.120 0.000 2.382 198 N HA 0.058 4.798 4.740 0.000 0.000 0.200 198 N C -0.439 175.187 175.510 0.194 0.000 1.122 198 N CA 0.006 53.009 53.050 -0.079 0.000 0.870 198 N CB 0.276 38.526 38.487 -0.396 0.000 1.176 198 N HN 0.005 nan 8.380 nan 0.000 0.474 199 F N 2.913 122.809 119.950 -0.090 0.000 2.640 199 F HA 0.208 4.735 4.527 0.000 0.000 0.354 199 F C 0.689 176.467 175.800 -0.035 0.000 1.213 199 F CA -0.740 57.233 58.000 -0.045 0.000 1.314 199 F CB -0.630 38.355 39.000 -0.025 0.000 1.679 199 F HN -0.211 nan 8.300 nan 0.000 0.622 200 T N -3.180 111.433 114.554 0.099 0.000 2.807 200 T HA 0.300 4.650 4.350 0.000 0.000 0.279 200 T C 1.247 175.964 174.700 0.028 0.000 0.993 200 T CA -0.147 61.986 62.100 0.055 0.000 0.970 200 T CB 1.729 70.621 68.868 0.040 0.000 0.950 200 T HN 0.327 nan 8.240 nan 0.000 0.441 201 S N 3.180 118.895 115.700 0.026 0.000 2.461 201 S HA -0.361 4.109 4.470 0.000 0.000 0.266 201 S C 2.214 176.824 174.600 0.017 0.000 1.138 201 S CA 1.728 59.939 58.200 0.019 0.000 1.146 201 S CB -1.372 61.840 63.200 0.020 0.000 1.042 201 S HN 1.379 nan 8.310 nan 0.000 0.448 202 A N 1.013 123.845 122.820 0.020 0.000 2.209 202 A HA 0.210 4.530 4.320 0.000 0.000 0.212 202 A C 2.209 179.808 177.584 0.025 0.000 1.158 202 A CA 0.835 52.885 52.037 0.023 0.000 0.742 202 A CB -0.330 18.685 19.000 0.025 0.000 0.790 202 A HN 0.716 nan 8.150 nan 0.000 0.472 203 R N -1.642 118.869 120.500 0.018 0.000 2.397 203 R HA 0.386 4.726 4.340 0.000 0.000 0.241 203 R C -0.203 176.091 176.300 -0.009 0.000 0.914 203 R CA -0.001 56.107 56.100 0.013 0.000 1.071 203 R CB 0.326 30.630 30.300 0.006 0.000 1.116 203 R HN 0.421 nan 8.270 nan 0.000 0.524 204 M N 0.209 119.803 119.600 -0.011 0.000 2.578 204 M HA 0.559 5.039 4.480 0.000 0.000 0.321 204 M C -0.904 175.410 176.300 0.023 0.000 1.182 204 M CA -0.794 54.496 55.300 -0.015 0.000 0.965 204 M CB 2.403 34.974 32.600 -0.048 0.000 1.694 204 M HN -0.056 nan 8.290 nan 0.000 0.461 205 A N 2.309 125.165 122.820 0.061 0.000 2.398 205 A HA 0.713 5.033 4.320 0.000 0.000 0.301 205 A C -1.528 176.126 177.584 0.117 0.000 1.041 205 A CA -0.605 51.468 52.037 0.060 0.000 0.711 205 A CB 1.266 20.273 19.000 0.012 0.000 1.240 205 A HN 0.775 nan 8.150 nan 0.000 0.420 206 L N 4.481 125.744 121.223 0.066 0.000 2.475 206 L HA 0.467 4.807 4.340 0.000 0.000 0.253 206 L C -0.184 176.719 176.870 0.055 0.000 1.137 206 L CA -0.033 54.852 54.840 0.076 0.000 1.058 206 L CB -0.177 41.896 42.059 0.022 0.000 1.382 206 L HN 0.479 nan 8.230 nan 0.000 0.416 207 V N 1.768 121.753 119.914 0.119 0.000 3.816 207 V HA 0.756 4.876 4.120 0.000 0.000 0.281 207 V C 0.941 177.080 176.094 0.075 0.000 1.027 207 V CA 0.083 62.411 62.300 0.047 0.000 1.032 207 V CB 0.656 32.459 31.823 -0.033 0.000 1.226 207 V HN 0.851 nan 8.190 nan 0.000 0.448 208 G N 0.293 109.121 108.800 0.046 0.000 1.950 208 G HA2 0.316 4.276 3.960 0.000 0.000 0.231 208 G HA3 0.316 4.276 3.960 0.000 0.000 0.231 208 G C -1.366 173.531 174.900 -0.004 0.000 1.685 208 G CA -0.822 44.295 45.100 0.029 0.000 0.922 208 G HN 0.494 nan 8.290 nan 0.000 0.717 209 I N 1.109 121.683 120.570 0.006 0.000 2.677 209 I HA 0.556 4.726 4.170 0.000 0.000 0.305 209 I C 1.537 177.630 176.117 -0.040 0.000 0.988 209 I CA 0.447 61.737 61.300 -0.017 0.000 1.260 209 I CB 1.669 39.670 38.000 0.001 0.000 1.410 209 I HN 1.375 nan 8.210 nan 0.000 0.523 210 G N 3.506 112.263 108.800 -0.071 0.000 2.225 210 G HA2 -0.159 3.801 3.960 0.000 0.000 0.267 210 G HA3 -0.159 3.801 3.960 0.000 0.000 0.267 210 G C -0.210 174.612 174.900 -0.129 0.000 1.024 210 G CA 0.409 45.446 45.100 -0.105 0.000 0.784 210 G HN 0.788 nan 8.290 nan 0.000 0.507 211 V N -4.310 115.525 119.914 -0.132 0.000 3.130 211 V HA 0.845 4.965 4.120 0.000 0.000 0.310 211 V C -0.007 176.010 176.094 -0.127 0.000 1.158 211 V CA -1.443 60.782 62.300 -0.123 0.000 1.029 211 V CB 1.978 33.748 31.823 -0.088 0.000 1.057 211 V HN 0.420 nan 8.190 nan 0.000 0.436 212 K N 0.312 120.650 120.400 -0.103 0.000 2.234 212 K HA 0.336 4.657 4.320 0.000 0.000 0.282 212 K C 0.919 177.511 176.600 -0.013 0.000 1.039 212 K CA -0.263 55.989 56.287 -0.058 0.000 0.928 212 K CB 0.733 33.207 32.500 -0.044 0.000 1.039 212 K HN 0.954 nan 8.250 nan 0.000 0.470 213 H N 2.113 121.153 119.070 -0.051 0.000 2.394 213 H HA -0.217 4.339 4.556 0.000 0.000 0.297 213 H C 1.696 177.012 175.328 -0.020 0.000 1.113 213 H CA 2.778 58.806 56.048 -0.033 0.000 1.277 213 H CB 0.320 30.064 29.762 -0.029 0.000 1.370 213 H HN 0.809 nan 8.280 nan 0.000 0.506 214 S N 0.005 115.786 115.700 0.134 0.000 2.365 214 S HA -0.233 4.237 4.470 0.000 0.000 0.225 214 S C 1.766 176.384 174.600 0.029 0.000 1.039 214 S CA 1.580 59.833 58.200 0.088 0.000 1.033 214 S CB -0.257 62.977 63.200 0.058 0.000 0.887 214 S HN 0.522 nan 8.310 nan 0.000 0.447 215 D N 1.583 121.979 120.400 -0.005 0.000 2.084 215 D HA -0.011 4.629 4.640 0.000 0.000 0.196 215 D C 2.006 178.276 176.300 -0.050 0.000 0.985 215 D CA 0.927 54.913 54.000 -0.023 0.000 0.826 215 D CB -0.552 40.227 40.800 -0.035 0.000 0.978 215 D HN 0.310 nan 8.370 nan 0.000 0.456 216 L N 1.517 122.680 121.223 -0.099 0.000 2.129 216 L HA -0.180 4.160 4.340 0.000 0.000 0.212 216 L C 2.122 178.923 176.870 -0.115 0.000 1.087 216 L CA 1.683 56.445 54.840 -0.130 0.000 0.757 216 L CB -0.425 41.510 42.059 -0.206 0.000 0.896 216 L HN -0.099 nan 8.230 nan 0.000 0.434 217 K N -0.973 119.360 120.400 -0.111 0.000 1.991 217 K HA -0.242 4.078 4.320 0.000 0.000 0.207 217 K C 2.172 178.784 176.600 0.020 0.000 1.045 217 K CA 1.569 57.836 56.287 -0.033 0.000 0.937 217 K CB -0.349 32.181 32.500 0.051 0.000 0.720 217 K HN 0.495 nan 8.250 nan 0.000 0.438 218 Q N 0.632 120.452 119.800 0.032 0.000 2.156 218 Q HA -0.213 4.127 4.340 0.000 0.000 0.211 218 Q C 1.824 177.889 176.000 0.108 0.000 0.995 218 Q CA 2.367 58.208 55.803 0.063 0.000 0.877 218 Q CB -0.146 28.625 28.738 0.056 0.000 0.920 218 Q HN 0.252 nan 8.270 nan 0.000 0.416 219 V N 1.211 121.166 119.914 0.069 0.000 2.216 219 V HA -0.294 3.826 4.120 0.000 0.000 0.243 219 V C 2.517 178.702 176.094 0.152 0.000 1.044 219 V CA 1.976 64.325 62.300 0.080 0.000 0.995 219 V CB -1.538 30.243 31.823 -0.071 0.000 0.633 219 V HN 0.600 nan 8.190 nan 0.000 0.446 220 A N -0.509 122.349 122.820 0.062 0.000 1.954 220 A HA -0.351 3.969 4.320 0.000 0.000 0.222 220 A C 2.036 179.676 177.584 0.092 0.000 1.199 220 A CA 2.568 54.644 52.037 0.064 0.000 0.657 220 A CB -0.640 18.373 19.000 0.023 0.000 0.823 220 A HN 0.727 nan 8.150 nan 0.000 0.463 221 E N -1.288 118.967 120.200 0.091 0.000 1.987 221 E HA -0.245 4.105 4.350 0.000 0.000 0.200 221 E C 2.263 178.898 176.600 0.057 0.000 0.990 221 E CA 1.069 57.509 56.400 0.066 0.000 0.859 221 E CB -0.384 29.347 29.700 0.052 0.000 0.805 221 E HN 0.769 nan 8.360 nan 0.000 0.499 222 Q N -0.093 119.733 119.800 0.044 0.000 2.268 222 Q HA -0.213 4.127 4.340 0.000 0.000 0.210 222 Q C 1.641 177.470 176.000 -0.285 0.000 0.988 222 Q CA 1.554 57.279 55.803 -0.131 0.000 0.883 222 Q CB -0.005 28.602 28.738 -0.218 0.000 0.911 222 Q HN 0.213 nan 8.270 nan 0.000 0.430 223 F N -0.085 119.855 119.950 -0.016 0.000 2.453 223 F HA 0.195 4.722 4.527 0.000 0.000 0.284 223 F C 0.696 176.485 175.800 -0.018 0.000 1.065 223 F CA -0.224 57.764 58.000 -0.020 0.000 1.411 223 F CB 0.174 39.159 39.000 -0.026 0.000 1.131 223 F HN -0.121 nan 8.300 nan 0.000 0.582 224 L N 2.485 123.811 121.223 0.172 0.000 2.699 224 L HA -0.048 4.292 4.340 0.000 0.000 0.283 224 L C -0.164 176.736 176.870 0.049 0.000 1.166 224 L CA 0.218 55.112 54.840 0.090 0.000 1.043 224 L CB -0.712 41.387 42.059 0.066 0.000 1.369 224 L HN 0.129 nan 8.230 nan 0.000 0.462 225 N N 3.652 122.375 118.700 0.038 0.000 3.114 225 N HA 0.262 5.002 4.740 0.000 0.000 0.289 225 N C 0.315 175.833 175.510 0.013 0.000 1.519 225 N CA 0.011 53.069 53.050 0.013 0.000 1.026 225 N CB 0.448 38.933 38.487 -0.003 0.000 1.306 225 N HN 0.573 nan 8.380 nan 0.000 0.495 226 I N 0.194 120.776 120.570 0.020 0.000 4.655 226 I HA 0.172 4.342 4.170 0.000 0.000 0.333 226 I C 0.226 176.355 176.117 0.020 0.000 1.312 226 I CA -0.306 61.008 61.300 0.023 0.000 1.270 226 I CB 0.074 38.101 38.000 0.044 0.000 1.318 226 I HN 0.377 nan 8.210 nan 0.000 0.456 227 R N 1.528 122.038 120.500 0.017 0.000 2.989 227 R HA -0.219 4.121 4.340 0.000 0.000 0.686 227 R C 0.135 176.444 176.300 0.016 0.000 0.544 227 R CA 0.788 56.896 56.100 0.014 0.000 2.054 227 R CB -1.593 28.711 30.300 0.006 0.000 0.690 227 R HN 0.366 nan 8.270 nan 0.000 0.652 228 S N 0.083 115.791 115.700 0.014 0.000 2.546 228 S HA 0.332 4.802 4.470 0.000 0.000 0.298 228 S C 0.875 175.484 174.600 0.015 0.000 1.277 228 S CA 0.057 58.266 58.200 0.014 0.000 1.033 228 S CB 0.470 63.677 63.200 0.012 0.000 0.760 228 S HN 1.594 nan 8.310 nan 0.000 0.488 229 G N -0.080 108.731 108.800 0.017 0.000 2.368 229 G HA2 0.616 4.576 3.960 0.000 0.000 0.302 229 G HA3 0.616 4.576 3.960 0.000 0.000 0.302 229 G C -0.296 174.619 174.900 0.025 0.000 1.329 229 G CA -0.323 44.788 45.100 0.018 0.000 0.935 229 G HN 1.671 nan 8.290 nan 0.000 0.590 230 A N -1.259 121.577 122.820 0.028 0.000 2.664 230 A HA 0.743 5.063 4.320 0.000 0.000 0.222 230 A C 1.973 179.583 177.584 0.043 0.000 1.320 230 A CA 1.690 53.751 52.037 0.040 0.000 1.029 230 A CB -0.284 18.740 19.000 0.040 0.000 1.318 230 A HN 2.827 nan 8.150 nan 0.000 0.589 231 G N 0.485 109.301 108.800 0.028 0.000 2.616 231 G HA2 -0.315 3.645 3.960 0.000 0.000 0.361 231 G HA3 -0.315 3.645 3.960 0.000 0.000 0.361 231 G C 0.496 175.418 174.900 0.037 0.000 1.361 231 G CA 0.626 45.738 45.100 0.020 0.000 0.969 231 G HN 0.949 nan 8.290 nan 0.000 0.528 232 T N 0.842 115.418 114.554 0.038 0.000 2.933 232 T HA 0.400 4.750 4.350 0.000 0.000 0.306 232 T C 0.494 175.265 174.700 0.119 0.000 1.045 232 T CA 0.914 63.057 62.100 0.071 0.000 1.143 232 T CB 0.541 69.455 68.868 0.076 0.000 1.003 232 T HN 0.697 nan 8.240 nan 0.000 0.540 233 S N 2.424 118.165 115.700 0.070 0.000 2.433 233 S HA 0.365 4.835 4.470 0.000 0.000 0.310 233 S C 0.318 174.882 174.600 -0.060 0.000 1.097 233 S CA -0.679 57.541 58.200 0.033 0.000 1.103 233 S CB 1.369 64.579 63.200 0.016 0.000 0.992 233 S HN 0.775 nan 8.310 nan 0.000 0.469 234 S N 3.126 118.690 115.700 -0.226 0.000 2.552 234 S HA 0.312 4.782 4.470 0.000 0.000 0.289 234 S C 0.504 174.986 174.600 -0.198 0.000 1.304 234 S CA -0.649 57.283 58.200 -0.446 0.000 1.063 234 S CB 0.090 62.831 63.200 -0.765 0.000 0.848 234 S HN 0.846 nan 8.310 nan 0.000 0.499 235 A N 6.267 128.999 122.820 -0.146 0.000 2.450 235 A HA 0.297 4.617 4.320 0.000 0.000 0.255 235 A C 0.470 178.022 177.584 -0.053 0.000 1.096 235 A CA -0.424 51.573 52.037 -0.067 0.000 0.778 235 A CB 0.146 19.125 19.000 -0.036 0.000 1.031 235 A HN 0.830 nan 8.150 nan 0.000 0.494 236 K N 1.347 121.734 120.400 -0.022 0.000 2.530 236 K HA 0.036 4.356 4.320 0.000 0.000 0.280 236 K C 0.506 177.123 176.600 0.029 0.000 1.004 236 K CA 0.679 56.968 56.287 0.004 0.000 1.071 236 K CB 0.181 32.690 32.500 0.014 0.000 0.876 236 K HN 0.752 nan 8.250 nan 0.000 0.487 237 A N 4.509 127.366 122.820 0.060 0.000 2.410 237 A HA 0.171 4.491 4.320 0.000 0.000 0.292 237 A C 0.457 178.106 177.584 0.108 0.000 1.232 237 A CA -0.186 51.932 52.037 0.134 0.000 0.893 237 A CB -0.127 19.014 19.000 0.234 0.000 1.131 237 A HN 0.644 nan 8.150 nan 0.000 0.530 238 T N 1.272 115.880 114.554 0.090 0.000 2.732 238 T HA 0.319 4.669 4.350 0.000 0.000 0.287 238 T C -0.437 174.261 174.700 -0.004 0.000 0.993 238 T CA 0.454 62.590 62.100 0.060 0.000 0.966 238 T CB 0.304 69.209 68.868 0.063 0.000 1.047 238 T HN 0.532 nan 8.240 nan 0.000 0.527 239 Y N -0.046 120.190 120.300 -0.107 0.000 2.338 239 Y HA 0.340 4.890 4.550 0.000 0.000 0.333 239 Y C -0.294 175.613 175.900 0.012 0.000 0.968 239 Y CA -1.173 56.807 58.100 -0.200 0.000 1.123 239 Y CB 0.947 39.277 38.460 -0.216 0.000 1.165 239 Y HN 0.788 nan 8.280 nan 0.000 0.452 240 W N 5.209 126.543 121.300 0.056 0.000 2.619 240 W HA 0.283 4.943 4.660 0.000 0.000 0.309 240 W C 1.007 177.688 176.519 0.270 0.000 1.126 240 W CA 1.819 59.239 57.345 0.125 0.000 1.472 240 W CB -0.455 29.020 29.460 0.026 0.000 1.164 240 W HN 0.842 nan 8.180 nan 0.000 0.503 241 G N 1.200 110.104 108.800 0.173 0.000 2.452 241 G HA2 0.152 4.112 3.960 0.000 0.000 0.275 241 G HA3 0.152 4.112 3.960 0.000 0.000 0.275 241 G C -0.028 174.572 174.900 -0.499 0.000 1.131 241 G CA 0.117 45.279 45.100 0.103 0.000 1.031 241 G HN 0.762 nan 8.290 nan 0.000 0.511 242 G N -0.622 107.542 108.800 -1.061 0.000 2.685 242 G HA2 0.890 4.850 3.960 0.000 0.000 0.298 242 G HA3 0.890 4.850 3.960 0.000 0.000 0.298 242 G C -0.402 174.080 174.900 -0.697 0.000 1.277 242 G CA -0.093 44.255 45.100 -1.253 0.000 0.986 242 G HN 0.966 nan 8.290 nan 0.000 0.487 243 E N -0.425 119.504 120.200 -0.451 0.000 2.224 243 E HA 0.566 4.916 4.350 0.000 0.000 0.265 243 E C -1.285 175.219 176.600 -0.159 0.000 0.878 243 E CA -0.777 55.473 56.400 -0.249 0.000 0.759 243 E CB 2.106 31.727 29.700 -0.132 0.000 1.164 243 E HN 0.315 nan 8.360 nan 0.000 0.414 244 I N 3.137 123.629 120.570 -0.131 0.000 2.354 244 I HA 0.424 4.594 4.170 0.000 0.000 0.292 244 I C -0.061 176.018 176.117 -0.063 0.000 0.989 244 I CA -0.820 60.448 61.300 -0.053 0.000 1.188 244 I CB 1.488 39.477 38.000 -0.018 0.000 1.342 244 I HN 0.428 nan 8.210 nan 0.000 0.457 245 R N 4.418 124.894 120.500 -0.040 0.000 2.670 245 R HA 0.452 4.792 4.340 0.000 0.000 0.289 245 R C -0.812 175.467 176.300 -0.035 0.000 0.965 245 R CA -0.779 55.279 56.100 -0.069 0.000 0.899 245 R CB 2.405 32.635 30.300 -0.116 0.000 1.173 245 R HN 0.542 nan 8.270 nan 0.000 0.456 246 E N 2.752 122.925 120.200 -0.044 0.000 2.331 246 E HA 0.068 4.419 4.350 0.000 0.000 0.243 246 E C -1.237 175.350 176.600 -0.022 0.000 0.925 246 E CA -0.745 55.642 56.400 -0.022 0.000 0.760 246 E CB 1.230 30.919 29.700 -0.019 0.000 1.254 246 E HN 0.295 nan 8.360 nan 0.000 0.419 247 Q N 3.385 123.181 119.800 -0.008 0.000 2.281 247 Q HA 0.075 4.415 4.340 0.000 0.000 0.267 247 Q C -0.217 175.792 176.000 0.015 0.000 1.053 247 Q CA 0.775 56.578 55.803 0.001 0.000 0.905 247 Q CB 0.306 29.049 28.738 0.010 0.000 1.195 247 Q HN 0.758 nan 8.270 nan 0.000 0.398 248 N N 2.333 121.048 118.700 0.025 0.000 2.082 248 N HA 0.200 4.940 4.740 0.000 0.000 0.228 248 N C 0.795 176.363 175.510 0.095 0.000 1.341 248 N CA 0.048 53.127 53.050 0.048 0.000 0.873 248 N CB 0.707 39.205 38.487 0.020 0.000 1.137 248 N HN 0.682 nan 8.380 nan 0.000 0.505 249 G N 1.018 109.869 108.800 0.085 0.000 2.284 249 G HA2 -0.315 3.645 3.960 0.000 0.000 0.247 249 G HA3 -0.315 3.645 3.960 0.000 0.000 0.247 249 G C -0.080 174.888 174.900 0.112 0.000 1.012 249 G CA 0.305 45.456 45.100 0.084 0.000 0.618 249 G HN 0.570 nan 8.290 nan 0.000 0.521 250 H N 1.470 120.545 119.070 0.009 0.000 3.115 250 H HA 0.306 4.862 4.556 0.000 0.000 0.324 250 H C 2.127 177.469 175.328 0.024 0.000 1.007 250 H CA 1.191 57.248 56.048 0.015 0.000 1.385 250 H CB 1.063 30.832 29.762 0.012 0.000 1.351 250 H HN 0.389 nan 8.280 nan 0.000 0.592 251 S N 3.008 118.724 115.700 0.026 0.000 2.507 251 S HA 0.015 4.485 4.470 0.000 0.000 0.235 251 S C 0.542 175.199 174.600 0.094 0.000 0.988 251 S CA 0.305 58.527 58.200 0.036 0.000 0.944 251 S CB 0.127 63.324 63.200 -0.005 0.000 0.762 251 S HN 0.361 nan 8.310 nan 0.000 0.526 252 L N 2.152 123.483 121.223 0.180 0.000 2.333 252 L HA 0.542 4.882 4.340 0.000 0.000 0.280 252 L C -0.956 176.078 176.870 0.273 0.000 1.004 252 L CA -0.858 54.119 54.840 0.229 0.000 0.820 252 L CB 2.045 44.279 42.059 0.291 0.000 1.247 252 L HN -0.020 nan 8.230 nan 0.000 0.416 253 V N 2.894 122.937 119.914 0.215 0.000 2.407 253 V HA 0.301 4.421 4.120 0.000 0.000 0.278 253 V C -0.054 176.207 176.094 0.278 0.000 1.037 253 V CA -0.446 61.968 62.300 0.191 0.000 0.900 253 V CB 1.102 32.982 31.823 0.094 0.000 0.983 253 V HN 0.605 nan 8.190 nan 0.000 0.459 254 H N 3.048 122.163 119.070 0.075 0.000 2.457 254 H HA 0.753 5.309 4.556 0.000 0.000 0.335 254 H C -0.152 175.175 175.328 -0.001 0.000 1.115 254 H CA -0.443 55.705 56.048 0.166 0.000 1.219 254 H CB 2.140 32.030 29.762 0.212 0.000 1.471 254 H HN 0.762 nan 8.280 nan 0.000 0.491 255 A N 1.983 124.833 122.820 0.051 0.000 2.449 255 A HA 0.723 5.043 4.320 0.000 0.000 0.302 255 A C -1.266 176.087 177.584 -0.385 0.000 1.048 255 A CA -0.526 51.431 52.037 -0.134 0.000 0.708 255 A CB 1.589 20.596 19.000 0.013 0.000 1.274 255 A HN 0.726 nan 8.150 nan 0.000 0.410 256 A N 1.563 124.084 122.820 -0.499 0.000 2.411 256 A HA 0.626 4.946 4.320 0.000 0.000 0.285 256 A C -1.199 176.085 177.584 -0.501 0.000 1.129 256 A CA -0.339 51.315 52.037 -0.639 0.000 0.736 256 A CB 0.971 19.422 19.000 -0.916 0.000 1.186 256 A HN 1.257 nan 8.150 nan 0.000 0.445 257 V N 3.897 123.432 119.914 -0.631 0.000 2.357 257 V HA 0.655 4.775 4.120 0.000 0.000 0.284 257 V C 0.254 176.145 176.094 -0.339 0.000 1.018 257 V CA -0.250 61.749 62.300 -0.502 0.000 0.841 257 V CB 1.022 32.496 31.823 -0.583 0.000 0.991 257 V HN 1.191 nan 8.190 nan 0.000 0.437 258 V N 2.436 122.272 119.914 -0.130 0.000 3.156 258 V HA 0.932 5.052 4.120 0.000 0.000 0.310 258 V C -0.434 175.675 176.094 0.026 0.000 1.234 258 V CA -0.453 61.910 62.300 0.106 0.000 1.065 258 V CB 2.519 34.432 31.823 0.149 0.000 1.088 258 V HN 0.693 nan 8.190 nan 0.000 0.451 259 T N 0.165 114.803 114.554 0.140 0.000 2.843 259 T HA 0.482 4.832 4.350 0.000 0.000 0.302 259 T C -0.938 173.893 174.700 0.218 0.000 1.232 259 T CA -0.410 61.734 62.100 0.074 0.000 1.009 259 T CB 1.709 70.463 68.868 -0.190 0.000 1.254 259 T HN 1.206 nan 8.240 nan 0.000 0.504 260 E N 0.557 120.921 120.200 0.273 0.000 2.608 260 E HA 0.321 4.671 4.350 0.000 0.000 0.259 260 E C 0.621 177.246 176.600 0.041 0.000 0.951 260 E CA 0.744 57.294 56.400 0.251 0.000 0.945 260 E CB -0.022 29.710 29.700 0.053 0.000 0.916 260 E HN 0.758 nan 8.360 nan 0.000 0.477 261 G N 2.680 111.451 108.800 -0.048 0.000 3.341 261 G HA2 0.689 4.649 3.960 0.000 0.000 0.177 261 G HA3 0.689 4.649 3.960 0.000 0.000 0.177 261 G C -0.695 173.987 174.900 -0.364 0.000 1.236 261 G CA -0.096 44.767 45.100 -0.396 0.000 0.888 261 G HN 0.778 nan 8.290 nan 0.000 0.644 262 A N -1.265 121.312 122.820 -0.405 0.000 2.288 262 A HA 0.881 5.201 4.320 0.000 0.000 0.328 262 A C 0.130 177.688 177.584 -0.044 0.000 1.123 262 A CA 0.256 52.215 52.037 -0.131 0.000 0.861 262 A CB 1.174 20.157 19.000 -0.029 0.000 1.272 262 A HN 1.619 nan 8.150 nan 0.000 0.490 263 A N -0.361 122.470 122.820 0.018 0.000 2.261 263 A HA 0.652 4.972 4.320 0.000 0.000 0.323 263 A C -0.111 177.496 177.584 0.037 0.000 1.107 263 A CA -0.499 51.566 52.037 0.047 0.000 0.883 263 A CB 0.212 19.251 19.000 0.066 0.000 1.251 263 A HN 1.188 nan 8.150 nan 0.000 0.502 264 V N 0.843 120.788 119.914 0.053 0.000 2.599 264 V HA 0.369 4.489 4.120 0.000 0.000 0.300 264 V C 1.725 177.841 176.094 0.037 0.000 1.034 264 V CA 1.616 63.941 62.300 0.042 0.000 1.115 264 V CB -0.103 31.757 31.823 0.062 0.000 0.934 264 V HN 1.958 nan 8.190 nan 0.000 0.485 265 G N 3.677 112.493 108.800 0.026 0.000 2.228 265 G HA2 -0.337 3.623 3.960 0.000 0.000 0.270 265 G HA3 -0.337 3.623 3.960 0.000 0.000 0.270 265 G C 0.691 175.606 174.900 0.025 0.000 0.976 265 G CA 0.626 45.737 45.100 0.020 0.000 0.636 265 G HN 1.138 nan 8.290 nan 0.000 0.542 266 S N 0.207 115.928 115.700 0.035 0.000 2.553 266 S HA 0.328 4.798 4.470 0.000 0.000 0.293 266 S C 1.977 176.601 174.600 0.040 0.000 1.296 266 S CA 0.780 59.005 58.200 0.043 0.000 1.046 266 S CB 0.563 63.798 63.200 0.058 0.000 0.810 266 S HN 1.704 nan 8.310 nan 0.000 0.505 267 A N 3.447 126.287 122.820 0.034 0.000 1.873 267 A HA -0.070 4.250 4.320 0.000 0.000 0.215 267 A C 2.044 179.646 177.584 0.031 0.000 1.186 267 A CA 1.706 53.756 52.037 0.022 0.000 0.616 267 A CB -0.951 18.057 19.000 0.014 0.000 0.823 267 A HN 1.000 nan 8.150 nan 0.000 0.442 268 E N -0.008 120.225 120.200 0.055 0.000 2.267 268 E HA -0.104 4.246 4.350 0.000 0.000 0.197 268 E C 1.968 178.662 176.600 0.157 0.000 0.998 268 E CA 0.763 57.213 56.400 0.084 0.000 0.830 268 E CB -0.296 29.493 29.700 0.147 0.000 0.751 268 E HN 0.554 nan 8.360 nan 0.000 0.491 269 A N 2.160 125.070 122.820 0.149 0.000 1.912 269 A HA -0.362 3.958 4.320 0.000 0.000 0.217 269 A C 1.804 179.489 177.584 0.168 0.000 1.309 269 A CA 2.324 54.461 52.037 0.166 0.000 0.726 269 A CB -1.362 17.684 19.000 0.077 0.000 0.840 269 A HN 0.519 nan 8.150 nan 0.000 0.473 270 N N 0.346 119.092 118.700 0.076 0.000 2.242 270 N HA -0.251 4.489 4.740 0.000 0.000 0.191 270 N C 1.872 177.397 175.510 0.026 0.000 1.005 270 N CA 1.150 54.229 53.050 0.048 0.000 0.877 270 N CB -0.353 38.138 38.487 0.008 0.000 0.983 270 N HN 0.614 nan 8.380 nan 0.000 0.439 271 A N 1.539 124.338 122.820 -0.034 0.000 1.865 271 A HA -0.162 4.158 4.320 0.000 0.000 0.217 271 A C 1.908 179.348 177.584 -0.239 0.000 1.191 271 A CA 1.371 53.294 52.037 -0.191 0.000 0.623 271 A CB -0.977 17.804 19.000 -0.364 0.000 0.826 271 A HN 0.199 nan 8.150 nan 0.000 0.444 272 F N 0.884 120.747 119.950 -0.145 0.000 2.102 272 F HA -0.165 4.362 4.527 0.000 0.000 0.298 272 F C 2.855 178.688 175.800 0.056 0.000 1.105 272 F CA 1.571 59.437 58.000 -0.223 0.000 1.239 272 F CB -0.723 38.032 39.000 -0.408 0.000 0.991 272 F HN 0.134 nan 8.300 nan 0.000 0.474 273 S N 0.073 115.922 115.700 0.248 0.000 2.400 273 S HA -0.206 4.264 4.470 0.000 0.000 0.234 273 S C 2.191 176.902 174.600 0.186 0.000 1.049 273 S CA 1.545 59.855 58.200 0.184 0.000 1.039 273 S CB -0.743 62.544 63.200 0.145 0.000 0.856 273 S HN 0.177 nan 8.310 nan 0.000 0.465 274 V N 1.239 121.241 119.914 0.148 0.000 2.446 274 V HA -0.004 4.116 4.120 0.000 0.000 0.244 274 V C 2.107 178.281 176.094 0.133 0.000 1.039 274 V CA 1.186 63.573 62.300 0.145 0.000 1.045 274 V CB -0.551 31.308 31.823 0.061 0.000 0.681 274 V HN 0.396 nan 8.190 nan 0.000 0.459 275 L N 0.294 121.570 121.223 0.088 0.000 2.187 275 L HA -0.190 4.150 4.340 0.000 0.000 0.213 275 L C 2.276 179.303 176.870 0.261 0.000 1.100 275 L CA 1.995 56.908 54.840 0.122 0.000 0.765 275 L CB -0.841 41.228 42.059 0.018 0.000 0.904 275 L HN 0.426 nan 8.230 nan 0.000 0.437 276 Q N -1.230 118.748 119.800 0.297 0.000 1.967 276 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 276 Q C 2.045 178.065 176.000 0.033 0.000 0.985 276 Q CA 1.737 57.636 55.803 0.160 0.000 0.839 276 Q CB -0.275 28.481 28.738 0.030 0.000 0.906 276 Q HN 0.608 nan 8.270 nan 0.000 0.423 277 H N -0.569 118.573 119.070 0.121 0.000 2.543 277 H HA -0.060 4.497 4.556 0.000 0.000 0.286 277 H C 1.930 177.300 175.328 0.070 0.000 1.037 277 H CA 1.038 57.136 56.048 0.082 0.000 1.250 277 H CB 0.282 30.084 29.762 0.066 0.000 1.373 277 H HN 0.156 nan 8.280 nan 0.000 0.580 278 V N 0.206 120.222 119.914 0.170 0.000 2.725 278 V HA -0.101 4.019 4.120 0.000 0.000 0.247 278 V C 2.391 178.543 176.094 0.096 0.000 1.058 278 V CA 0.717 63.086 62.300 0.115 0.000 1.080 278 V CB -0.039 31.837 31.823 0.088 0.000 0.713 278 V HN 0.228 nan 8.190 nan 0.000 0.465 279 L N 0.197 121.479 121.223 0.100 0.000 2.446 279 L HA 0.429 4.769 4.340 0.000 0.000 0.219 279 L C 1.024 177.944 176.870 0.084 0.000 1.116 279 L CA 0.901 55.787 54.840 0.077 0.000 0.844 279 L CB -0.133 41.965 42.059 0.066 0.000 0.970 279 L HN 0.500 nan 8.230 nan 0.000 0.457 280 G N 0.179 109.038 108.800 0.098 0.000 3.225 280 G HA2 0.173 4.133 3.960 0.000 0.000 0.686 280 G HA3 0.173 4.133 3.960 0.000 0.000 0.686 280 G C -0.597 174.352 174.900 0.082 0.000 1.105 280 G CA -0.516 44.654 45.100 0.117 0.000 0.831 280 G HN 0.324 nan 8.290 nan 0.000 0.578 281 A N 1.531 124.405 122.820 0.090 0.000 3.007 281 A HA 0.961 5.281 4.320 0.000 0.000 0.314 281 A C 0.956 178.582 177.584 0.070 0.000 1.153 281 A CA 0.981 53.040 52.037 0.036 0.000 0.780 281 A CB 0.506 19.453 19.000 -0.088 0.000 1.258 281 A HN 2.914 nan 8.150 nan 0.000 0.460 282 G N 2.567 111.407 108.800 0.067 0.000 2.830 282 G HA2 0.026 3.986 3.960 0.000 0.000 0.298 282 G HA3 0.026 3.986 3.960 0.000 0.000 0.298 282 G C -1.847 173.093 174.900 0.067 0.000 1.031 282 G CA -0.520 44.614 45.100 0.057 0.000 1.179 282 G HN 0.715 nan 8.290 nan 0.000 0.527 283 P HA -0.029 nan 4.420 nan 0.000 0.271 283 P C 1.207 178.519 177.300 0.021 0.000 1.164 283 P CA 0.385 63.509 63.100 0.041 0.000 0.758 283 P CB 0.299 32.020 31.700 0.035 0.000 0.769 284 L N 1.277 122.502 121.223 0.004 0.000 2.817 284 L HA 0.324 4.664 4.340 0.000 0.000 0.248 284 L C 0.550 177.412 176.870 -0.013 0.000 1.133 284 L CA 0.047 54.887 54.840 0.000 0.000 0.935 284 L CB 0.062 42.122 42.059 0.002 0.000 1.266 284 L HN 0.295 nan 8.230 nan 0.000 0.535 285 I N 0.941 121.496 120.570 -0.026 0.000 2.410 285 I HA 0.197 4.367 4.170 0.000 0.000 0.286 285 I C 0.190 176.287 176.117 -0.032 0.000 1.009 285 I CA -0.556 60.725 61.300 -0.032 0.000 1.111 285 I CB 1.880 39.852 38.000 -0.046 0.000 1.262 285 I HN -0.010 nan 8.210 nan 0.000 0.443 286 K N 6.978 127.364 120.400 -0.023 0.000 2.437 286 K HA 0.036 4.356 4.320 0.000 0.000 0.277 286 K C 0.391 176.975 176.600 -0.027 0.000 1.073 286 K CA 0.465 56.739 56.287 -0.020 0.000 1.105 286 K CB 0.164 32.656 32.500 -0.015 0.000 0.881 286 K HN 0.601 nan 8.250 nan 0.000 0.475 287 R N 0.785 121.268 120.500 -0.028 0.000 3.953 287 R HA -0.177 4.163 4.340 0.000 0.000 0.340 287 R C 0.350 176.620 176.300 -0.051 0.000 1.195 287 R CA 0.711 56.791 56.100 -0.032 0.000 0.929 287 R CB -2.068 28.218 30.300 -0.023 0.000 1.402 287 R HN 0.811 nan 8.270 nan 0.000 0.540 288 G N -0.196 108.563 108.800 -0.068 0.000 2.462 288 G HA2 0.465 4.425 3.960 0.000 0.000 0.319 288 G HA3 0.465 4.425 3.960 0.000 0.000 0.319 288 G C -0.537 174.254 174.900 -0.181 0.000 1.171 288 G CA -0.119 44.922 45.100 -0.099 0.000 0.920 288 G HN 0.051 nan 8.290 nan 0.000 0.499 289 S N -0.864 114.707 115.700 -0.216 0.000 2.586 289 S HA 0.520 4.990 4.470 0.000 0.000 0.274 289 S C 0.268 174.646 174.600 -0.370 0.000 1.281 289 S CA -0.505 57.469 58.200 -0.376 0.000 1.035 289 S CB 0.765 63.819 63.200 -0.243 0.000 0.962 289 S HN 0.456 nan 8.310 nan 0.000 0.512 290 S N 3.422 118.782 115.700 -0.568 0.000 2.423 290 S HA 0.262 4.732 4.470 0.000 0.000 0.317 290 S C 0.986 175.480 174.600 -0.177 0.000 1.065 290 S CA -0.813 57.209 58.200 -0.298 0.000 1.111 290 S CB 1.248 64.318 63.200 -0.218 0.000 0.968 290 S HN 0.595 nan 8.310 nan 0.000 0.474 291 V N 2.961 122.814 119.914 -0.102 0.000 2.535 291 V HA -0.067 4.053 4.120 0.000 0.000 0.246 291 V C 2.099 178.184 176.094 -0.014 0.000 1.045 291 V CA 1.311 63.580 62.300 -0.051 0.000 1.058 291 V CB -0.750 31.047 31.823 -0.043 0.000 0.689 291 V HN 0.744 nan 8.190 nan 0.000 0.461 292 T N -0.204 114.344 114.554 -0.010 0.000 3.163 292 T HA -0.032 4.318 4.350 0.000 0.000 0.260 292 T C 0.948 175.674 174.700 0.044 0.000 1.156 292 T CA 0.875 62.985 62.100 0.016 0.000 1.072 292 T CB -0.167 68.711 68.868 0.015 0.000 0.937 292 T HN 0.333 nan 8.240 nan 0.000 0.528 293 S N 0.936 116.665 115.700 0.048 0.000 2.532 293 S HA 0.282 4.752 4.470 0.000 0.000 0.318 293 S C 1.211 175.873 174.600 0.105 0.000 1.083 293 S CA -0.895 57.364 58.200 0.099 0.000 1.131 293 S CB 0.354 63.648 63.200 0.157 0.000 0.973 293 S HN 0.217 nan 8.310 nan 0.000 0.468 294 K N 2.907 123.355 120.400 0.081 0.000 2.002 294 K HA -0.113 4.207 4.320 0.000 0.000 0.209 294 K C 1.801 178.444 176.600 0.072 0.000 1.048 294 K CA 1.085 57.410 56.287 0.063 0.000 0.930 294 K CB -0.389 32.136 32.500 0.043 0.000 0.714 294 K HN 0.535 nan 8.250 nan 0.000 0.438 295 L N 0.844 122.108 121.223 0.068 0.000 1.971 295 L HA -0.253 4.087 4.340 0.000 0.000 0.215 295 L C 2.321 179.259 176.870 0.114 0.000 1.072 295 L CA 1.798 56.659 54.840 0.035 0.000 0.758 295 L CB -0.886 41.179 42.059 0.011 0.000 0.889 295 L HN 0.137 nan 8.230 nan 0.000 0.433 296 Y N 0.187 120.523 120.300 0.061 0.000 2.030 296 Y HA -0.326 4.224 4.550 0.000 0.000 0.274 296 Y C 2.767 178.757 175.900 0.151 0.000 1.153 296 Y CA 2.193 60.377 58.100 0.139 0.000 1.115 296 Y CB -0.663 37.834 38.460 0.062 0.000 0.969 296 Y HN 0.349 nan 8.280 nan 0.000 0.488 297 Q N -0.493 119.497 119.800 0.317 0.000 2.096 297 Q HA -0.188 4.152 4.340 0.000 0.000 0.208 297 Q C 2.539 178.611 176.000 0.119 0.000 0.993 297 Q CA 1.685 57.590 55.803 0.168 0.000 0.862 297 Q CB -1.260 27.524 28.738 0.077 0.000 0.915 297 Q HN 0.643 nan 8.270 nan 0.000 0.416 298 G N -0.130 108.717 108.800 0.078 0.000 2.402 298 G HA2 -0.138 3.822 3.960 0.000 0.000 0.216 298 G HA3 -0.138 3.822 3.960 0.000 0.000 0.216 298 G C 1.607 176.488 174.900 -0.033 0.000 1.162 298 G CA 0.889 45.995 45.100 0.011 0.000 0.777 298 G HN 0.287 nan 8.290 nan 0.000 0.539 299 V N 1.561 121.451 119.914 -0.041 0.000 2.515 299 V HA -0.096 4.024 4.120 0.000 0.000 0.250 299 V C 3.276 179.191 176.094 -0.298 0.000 1.058 299 V CA 1.763 63.934 62.300 -0.216 0.000 1.064 299 V CB -0.725 30.927 31.823 -0.286 0.000 0.675 299 V HN 0.462 nan 8.190 nan 0.000 0.461 300 A N 0.204 123.020 122.820 -0.005 0.000 1.933 300 A HA -0.230 4.090 4.320 0.000 0.000 0.218 300 A C 2.290 179.862 177.584 -0.021 0.000 1.175 300 A CA 1.882 53.971 52.037 0.087 0.000 0.628 300 A CB -0.383 18.801 19.000 0.308 0.000 0.814 300 A HN 0.572 nan 8.150 nan 0.000 0.444 301 K N -0.296 120.089 120.400 -0.024 0.000 2.148 301 K HA 0.030 4.350 4.320 0.000 0.000 0.204 301 K C 2.203 178.755 176.600 -0.079 0.000 1.050 301 K CA 0.997 57.261 56.287 -0.038 0.000 0.942 301 K CB -0.245 32.241 32.500 -0.024 0.000 0.724 301 K HN 0.436 nan 8.250 nan 0.000 0.446 302 A N 0.935 123.681 122.820 -0.122 0.000 1.898 302 A HA -0.043 4.277 4.320 0.000 0.000 0.214 302 A C 1.618 179.095 177.584 -0.179 0.000 1.183 302 A CA 1.191 53.144 52.037 -0.140 0.000 0.622 302 A CB -0.170 18.737 19.000 -0.154 0.000 0.824 302 A HN 0.262 nan 8.150 nan 0.000 0.444 303 T N -2.759 111.638 114.554 -0.261 0.000 2.910 303 T HA 0.471 4.821 4.350 0.000 0.000 0.279 303 T C 1.046 175.599 174.700 -0.246 0.000 0.989 303 T CA 0.404 62.323 62.100 -0.302 0.000 0.968 303 T CB 1.356 69.982 68.868 -0.403 0.000 1.135 303 T HN 0.241 nan 8.240 nan 0.000 0.562 304 T N 0.319 114.690 114.554 -0.305 0.000 3.125 304 T HA 0.248 4.598 4.350 0.000 0.000 0.252 304 T C 0.299 174.952 174.700 -0.078 0.000 0.981 304 T CA -0.301 61.683 62.100 -0.192 0.000 1.069 304 T CB 0.113 68.829 68.868 -0.252 0.000 1.091 304 T HN 0.393 nan 8.240 nan 0.000 0.460 305 Q N 1.606 121.356 119.800 -0.084 0.000 2.256 305 Q HA 0.427 4.767 4.340 0.000 0.000 0.232 305 Q C -2.504 173.610 176.000 0.190 0.000 0.965 305 Q CA -2.491 53.364 55.803 0.086 0.000 0.908 305 Q CB -0.395 28.456 28.738 0.188 0.000 1.209 305 Q HN 0.128 nan 8.270 nan 0.000 0.489 306 P HA -0.050 nan 4.420 nan 0.000 0.268 306 P C -0.771 176.717 177.300 0.313 0.000 1.189 306 P CA 0.671 63.895 63.100 0.207 0.000 0.771 306 P CB 0.221 31.986 31.700 0.108 0.000 0.822 307 F N -1.245 118.702 119.950 -0.004 0.000 3.394 307 F HA 0.619 5.146 4.527 -0.000 0.000 0.329 307 F C -2.339 173.370 175.800 -0.151 0.000 1.063 307 F CA -0.991 56.969 58.000 -0.067 0.000 0.832 307 F CB 1.012 39.968 39.000 -0.073 0.000 1.530 307 F HN 0.274 nan 8.300 nan 0.000 0.459 308 D N 0.733 120.822 120.400 -0.519 0.000 2.769 308 D HA 0.693 5.333 4.640 0.000 0.000 0.219 308 D C -1.838 174.284 176.300 -0.297 0.000 1.245 308 D CA 0.168 53.710 54.000 -0.763 0.000 0.801 308 D CB 2.292 42.800 40.800 -0.487 0.000 1.598 308 D HN 1.236 nan 8.370 nan 0.000 0.485 309 A N 1.588 124.177 122.820 -0.385 0.000 2.488 309 A HA 0.788 5.108 4.320 0.000 0.000 0.298 309 A C -1.034 176.474 177.584 -0.127 0.000 1.044 309 A CA -0.482 51.484 52.037 -0.118 0.000 0.693 309 A CB 1.789 20.791 19.000 0.004 0.000 1.272 309 A HN 0.384 nan 8.150 nan 0.000 0.402 310 S N -0.379 115.314 115.700 -0.011 0.000 2.720 310 S HA 0.824 5.294 4.470 0.000 0.000 0.287 310 S C -0.307 174.334 174.600 0.069 0.000 1.168 310 S CA -0.031 58.179 58.200 0.016 0.000 0.832 310 S CB 1.804 64.997 63.200 -0.013 0.000 1.166 310 S HN 1.816 nan 8.310 nan 0.000 0.493 311 A N 1.260 124.087 122.820 0.012 0.000 2.302 311 A HA 0.642 4.962 4.320 0.000 0.000 0.295 311 A C -0.930 176.611 177.584 -0.071 0.000 1.235 311 A CA -0.175 51.812 52.037 -0.083 0.000 0.876 311 A CB -0.517 18.419 19.000 -0.106 0.000 1.133 311 A HN 0.591 nan 8.150 nan 0.000 0.533 312 F N 3.547 123.320 119.950 -0.294 0.000 2.405 312 F HA 0.548 5.075 4.527 -0.000 0.000 0.355 312 F C -0.076 175.549 175.800 -0.291 0.000 1.121 312 F CA -0.622 57.254 58.000 -0.207 0.000 1.112 312 F CB 0.955 39.883 39.000 -0.119 0.000 1.126 312 F HN 0.595 nan 8.300 nan 0.000 0.481 313 N N 4.850 123.146 118.700 -0.673 0.000 2.430 313 N HA 0.577 5.317 4.740 0.000 0.000 0.290 313 N C -2.129 173.046 175.510 -0.559 0.000 1.063 313 N CA -0.475 52.311 53.050 -0.439 0.000 0.883 313 N CB 1.825 40.294 38.487 -0.030 0.000 1.465 313 N HN 0.290 nan 8.380 nan 0.000 0.493 314 V N 2.630 122.230 119.914 -0.523 0.000 2.540 314 V HA 0.597 4.717 4.120 0.000 0.000 0.302 314 V C -0.758 175.076 176.094 -0.433 0.000 1.035 314 V CA -0.989 60.989 62.300 -0.537 0.000 0.873 314 V CB 1.833 33.297 31.823 -0.599 0.000 0.992 314 V HN 0.638 nan 8.190 nan 0.000 0.428 315 N N 3.427 121.863 118.700 -0.440 0.000 2.524 315 N HA 0.490 5.230 4.740 0.000 0.000 0.261 315 N C -1.374 173.984 175.510 -0.253 0.000 0.998 315 N CA -0.247 52.648 53.050 -0.260 0.000 0.915 315 N CB 1.706 40.122 38.487 -0.117 0.000 1.187 315 N HN 0.683 nan 8.380 nan 0.000 0.507 316 Y N 0.176 120.503 120.300 0.045 0.000 2.457 316 Y HA 0.097 4.647 4.550 0.000 0.000 0.333 316 Y C 2.062 177.999 175.900 0.063 0.000 1.119 316 Y CA -0.824 57.314 58.100 0.063 0.000 1.143 316 Y CB 1.492 40.002 38.460 0.084 0.000 1.230 316 Y HN 0.504 nan 8.280 nan 0.000 0.469 317 S N 0.517 116.372 115.700 0.259 0.000 2.412 317 S HA -0.334 4.136 4.470 0.000 0.000 0.246 317 S C 0.963 175.641 174.600 0.129 0.000 1.073 317 S CA 2.304 60.598 58.200 0.157 0.000 1.186 317 S CB -0.514 62.764 63.200 0.130 0.000 1.084 317 S HN 0.888 nan 8.310 nan 0.000 0.434 318 D N 0.246 120.728 120.400 0.136 0.000 2.501 318 D HA 0.527 5.167 4.640 0.000 0.000 0.226 318 D C 0.251 176.637 176.300 0.143 0.000 1.198 318 D CA 0.167 54.234 54.000 0.111 0.000 0.830 318 D CB 0.384 41.231 40.800 0.078 0.000 1.014 318 D HN 0.408 nan 8.370 nan 0.000 0.496 319 S N -1.965 113.854 115.700 0.199 0.000 2.671 319 S HA 0.700 5.170 4.470 0.000 0.000 0.270 319 S C -1.391 173.351 174.600 0.237 0.000 1.166 319 S CA -0.202 58.129 58.200 0.218 0.000 0.868 319 S CB 1.021 64.396 63.200 0.290 0.000 1.190 319 S HN 0.606 nan 8.310 nan 0.000 0.494 320 G N 0.146 109.072 108.800 0.211 0.000 2.523 320 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 320 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 320 G C -2.384 172.571 174.900 0.091 0.000 1.450 320 G CA -0.569 44.583 45.100 0.087 0.000 0.790 320 G HN 0.744 nan 8.290 nan 0.000 0.496 321 L N -0.267 120.963 121.223 0.011 0.000 2.333 321 L HA 0.888 5.228 4.340 0.000 0.000 0.263 321 L C -1.278 175.652 176.870 0.100 0.000 1.014 321 L CA -0.987 53.913 54.840 0.101 0.000 0.820 321 L CB 2.630 44.801 42.059 0.186 0.000 1.352 321 L HN 0.626 nan 8.230 nan 0.000 0.421 322 F N 0.545 120.534 119.950 0.064 0.000 2.654 322 F HA 0.694 5.221 4.527 -0.000 0.000 0.314 322 F C -0.292 175.717 175.800 0.349 0.000 1.116 322 F CA 0.180 58.243 58.000 0.105 0.000 1.017 322 F CB 1.904 40.845 39.000 -0.098 0.000 1.285 322 F HN 0.554 nan 8.300 nan 0.000 0.448 323 G N 3.063 111.673 108.800 -0.317 0.000 2.360 323 G HA2 0.367 4.327 3.960 0.000 0.000 0.276 323 G HA3 0.367 4.327 3.960 0.000 0.000 0.276 323 G C -1.923 172.845 174.900 -0.219 0.000 1.256 323 G CA -0.175 44.842 45.100 -0.139 0.000 0.890 323 G HN 1.027 nan 8.290 nan 0.000 0.486 324 F N -0.981 118.915 119.950 -0.089 0.000 2.572 324 F HA 0.910 5.437 4.527 0.000 0.000 0.342 324 F C -0.632 175.187 175.800 0.032 0.000 1.064 324 F CA -1.925 56.044 58.000 -0.052 0.000 1.008 324 F CB 1.714 40.669 39.000 -0.076 0.000 1.303 324 F HN 0.639 nan 8.300 nan 0.000 0.492 325 Y N 0.781 121.200 120.300 0.199 0.000 2.362 325 Y HA 0.479 5.029 4.550 0.000 0.000 0.326 325 Y C -1.292 174.652 175.900 0.074 0.000 1.083 325 Y CA -0.895 57.227 58.100 0.037 0.000 1.073 325 Y CB 1.825 40.227 38.460 -0.096 0.000 1.211 325 Y HN 1.003 nan 8.280 nan 0.000 0.433 326 T N 5.050 119.954 114.554 0.583 0.000 2.812 326 T HA 0.597 4.947 4.350 0.000 0.000 0.282 326 T C -0.846 173.931 174.700 0.129 0.000 0.990 326 T CA -0.650 61.605 62.100 0.257 0.000 0.960 326 T CB 1.155 70.140 68.868 0.194 0.000 0.948 326 T HN 0.501 nan 8.240 nan 0.000 0.438 327 I N 3.969 124.491 120.570 -0.080 0.000 2.312 327 I HA 0.528 4.698 4.170 0.000 0.000 0.290 327 I C 0.378 176.502 176.117 0.013 0.000 1.008 327 I CA -0.496 60.675 61.300 -0.215 0.000 1.226 327 I CB 1.264 39.008 38.000 -0.427 0.000 1.371 327 I HN 0.956 nan 8.210 nan 0.000 0.468 328 S N 4.376 120.120 115.700 0.073 0.000 2.638 328 S HA 0.465 4.935 4.470 0.000 0.000 0.274 328 S C -0.930 173.740 174.600 0.117 0.000 1.157 328 S CA -1.136 57.142 58.200 0.129 0.000 0.826 328 S CB 1.685 64.947 63.200 0.104 0.000 1.139 328 S HN 0.552 nan 8.310 nan 0.000 0.474 329 Q N 0.269 120.145 119.800 0.127 0.000 2.392 329 Q HA 0.399 4.739 4.340 0.000 0.000 0.262 329 Q C 1.525 177.541 176.000 0.027 0.000 1.003 329 Q CA 0.111 55.962 55.803 0.081 0.000 0.888 329 Q CB 0.827 29.617 28.738 0.087 0.000 1.260 329 Q HN 0.901 nan 8.270 nan 0.000 0.435 330 A N 2.474 125.300 122.820 0.009 0.000 1.958 330 A HA -0.277 4.043 4.320 0.000 0.000 0.221 330 A C 1.994 179.536 177.584 -0.069 0.000 1.178 330 A CA 2.240 54.271 52.037 -0.010 0.000 0.642 330 A CB -0.725 18.274 19.000 -0.002 0.000 0.816 330 A HN 0.864 nan 8.150 nan 0.000 0.453 331 A N -1.424 121.291 122.820 -0.174 0.000 1.897 331 A HA -0.064 4.256 4.320 0.000 0.000 0.215 331 A C 1.530 178.950 177.584 -0.272 0.000 1.181 331 A CA 1.104 52.973 52.037 -0.280 0.000 0.620 331 A CB -0.599 18.122 19.000 -0.465 0.000 0.821 331 A HN 0.612 nan 8.150 nan 0.000 0.443 332 H N -0.212 118.858 119.070 -0.001 0.000 2.727 332 H HA 0.517 5.073 4.556 0.000 0.000 0.312 332 H C 1.431 176.741 175.328 -0.030 0.000 1.204 332 H CA 0.348 56.382 56.048 -0.023 0.000 1.122 332 H CB -0.411 29.330 29.762 -0.035 0.000 1.453 332 H HN 0.510 nan 8.280 nan 0.000 0.514 333 A N 0.268 123.112 122.820 0.039 0.000 1.943 333 A HA 0.103 4.423 4.320 0.000 0.000 0.213 333 A C 2.579 180.175 177.584 0.020 0.000 1.181 333 A CA 0.870 52.925 52.037 0.030 0.000 0.653 333 A CB -0.524 18.486 19.000 0.017 0.000 0.833 333 A HN 0.482 nan 8.150 nan 0.000 0.451 334 G N 1.105 109.918 108.800 0.021 0.000 2.552 334 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 334 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 334 G C 1.356 176.262 174.900 0.009 0.000 1.240 334 G CA 1.211 46.323 45.100 0.021 0.000 0.796 334 G HN 0.725 nan 8.290 nan 0.000 0.568 335 E N 0.153 120.357 120.200 0.008 0.000 2.171 335 E HA -0.137 4.213 4.350 0.000 0.000 0.197 335 E C 2.439 178.989 176.600 -0.083 0.000 0.997 335 E CA 1.315 57.698 56.400 -0.029 0.000 0.810 335 E CB -0.505 29.179 29.700 -0.026 0.000 0.738 335 E HN 0.303 nan 8.360 nan 0.000 0.467 336 V N 1.761 121.621 119.914 -0.089 0.000 2.270 336 V HA -0.228 3.892 4.120 0.000 0.000 0.245 336 V C 2.392 178.400 176.094 -0.144 0.000 1.043 336 V CA 1.750 63.951 62.300 -0.165 0.000 1.014 336 V CB -0.392 31.343 31.823 -0.146 0.000 0.645 336 V HN 0.293 nan 8.190 nan 0.000 0.447 337 I N -0.742 119.797 120.570 -0.051 0.000 2.315 337 I HA -0.188 3.982 4.170 0.000 0.000 0.248 337 I C 2.759 178.845 176.117 -0.051 0.000 1.117 337 I CA 1.234 62.533 61.300 -0.002 0.000 1.404 337 I CB -0.565 37.514 38.000 0.131 0.000 1.071 337 I HN 0.232 nan 8.210 nan 0.000 0.419 338 R N 1.327 121.809 120.500 -0.029 0.000 2.070 338 R HA -0.119 4.221 4.340 0.000 0.000 0.232 338 R C 2.506 178.757 176.300 -0.082 0.000 1.138 338 R CA 1.683 57.772 56.100 -0.019 0.000 0.936 338 R CB -0.871 29.425 30.300 -0.007 0.000 0.839 338 R HN 0.367 nan 8.270 nan 0.000 0.429 339 A N 1.582 124.331 122.820 -0.119 0.000 1.948 339 A HA -0.162 4.158 4.320 0.000 0.000 0.220 339 A C 2.425 179.879 177.584 -0.217 0.000 1.177 339 A CA 2.018 53.968 52.037 -0.145 0.000 0.636 339 A CB -0.644 18.258 19.000 -0.164 0.000 0.815 339 A HN 0.430 nan 8.150 nan 0.000 0.449 340 A N -1.316 121.292 122.820 -0.354 0.000 2.019 340 A HA -0.097 4.223 4.320 0.000 0.000 0.219 340 A C 2.196 179.396 177.584 -0.640 0.000 1.164 340 A CA 1.817 53.468 52.037 -0.644 0.000 0.644 340 A CB -0.418 17.893 19.000 -1.148 0.000 0.805 340 A HN 0.485 nan 8.150 nan 0.000 0.449 341 M N -0.120 119.276 119.600 -0.340 0.000 2.102 341 M HA -0.084 4.396 4.480 0.000 0.000 0.259 341 M C 1.803 178.105 176.300 0.003 0.000 1.083 341 M CA 1.215 56.499 55.300 -0.026 0.000 1.141 341 M CB -1.350 31.329 32.600 0.131 0.000 1.318 341 M HN 0.443 nan 8.290 nan 0.000 0.421 342 N N 0.534 119.228 118.700 -0.010 0.000 2.132 342 N HA -0.224 4.516 4.740 0.000 0.000 0.191 342 N C 1.578 177.082 175.510 -0.009 0.000 1.015 342 N CA 1.221 54.274 53.050 0.004 0.000 0.864 342 N CB -0.552 37.928 38.487 -0.011 0.000 1.006 342 N HN 0.423 nan 8.380 nan 0.000 0.430 343 Q N 0.353 120.121 119.800 -0.053 0.000 2.437 343 Q HA 0.075 4.415 4.340 0.000 0.000 0.210 343 Q C 1.961 177.940 176.000 -0.036 0.000 0.972 343 Q CA 0.299 56.072 55.803 -0.050 0.000 0.903 343 Q CB 0.052 28.740 28.738 -0.084 0.000 0.967 343 Q HN 0.472 nan 8.270 nan 0.000 0.486 344 L N -0.712 120.493 121.223 -0.030 0.000 2.357 344 L HA -0.010 4.331 4.340 0.000 0.000 0.211 344 L C 1.974 178.879 176.870 0.058 0.000 1.075 344 L CA 0.409 55.241 54.840 -0.013 0.000 0.830 344 L CB 0.168 42.181 42.059 -0.077 0.000 0.996 344 L HN 0.040 nan 8.230 nan 0.000 0.467 345 K N -0.051 120.398 120.400 0.082 0.000 2.044 345 K HA -0.014 4.306 4.320 0.000 0.000 0.204 345 K C 1.981 178.617 176.600 0.059 0.000 1.049 345 K CA 1.128 57.473 56.287 0.097 0.000 0.945 345 K CB -0.142 32.417 32.500 0.098 0.000 0.724 345 K HN 0.226 nan 8.250 nan 0.000 0.440 346 A N 1.123 123.966 122.820 0.038 0.000 2.186 346 A HA -0.087 4.233 4.320 0.000 0.000 0.219 346 A C 2.055 179.653 177.584 0.024 0.000 1.159 346 A CA 1.780 53.831 52.037 0.025 0.000 0.680 346 A CB -0.417 18.591 19.000 0.014 0.000 0.787 346 A HN 0.346 nan 8.150 nan 0.000 0.467 347 A N -1.345 121.492 122.820 0.029 0.000 2.197 347 A HA 0.575 4.895 4.320 0.000 0.000 0.210 347 A C 1.974 179.575 177.584 0.029 0.000 1.180 347 A CA 0.919 52.972 52.037 0.026 0.000 0.846 347 A CB -0.275 18.742 19.000 0.029 0.000 0.884 347 A HN 0.876 nan 8.150 nan 0.000 0.487 348 A N -0.566 122.281 122.820 0.045 0.000 2.251 348 A HA 0.189 4.509 4.320 0.000 0.000 0.209 348 A C 0.820 178.424 177.584 0.033 0.000 1.187 348 A CA 0.205 52.272 52.037 0.050 0.000 0.823 348 A CB -0.152 18.904 19.000 0.093 0.000 0.846 348 A HN 0.519 nan 8.150 nan 0.000 0.486 349 Q N -0.689 119.127 119.800 0.027 0.000 2.943 349 Q HA 0.410 4.750 4.340 0.000 0.000 0.327 349 Q C 0.565 176.572 176.000 0.011 0.000 0.937 349 Q CA -0.167 55.648 55.803 0.019 0.000 0.914 349 Q CB 0.665 29.417 28.738 0.023 0.000 1.339 349 Q HN 0.555 nan 8.270 nan 0.000 0.417 350 G N 0.891 109.694 108.800 0.005 0.000 2.309 350 G HA2 -0.334 3.626 3.960 0.000 0.000 0.286 350 G HA3 -0.334 3.626 3.960 0.000 0.000 0.286 350 G C 0.622 175.524 174.900 0.004 0.000 1.002 350 G CA 0.407 45.508 45.100 0.001 0.000 0.786 350 G HN 0.676 nan 8.290 nan 0.000 0.511 351 G N -1.033 107.772 108.800 0.008 0.000 3.379 351 G HA2 0.430 4.390 3.960 0.000 0.000 0.253 351 G HA3 0.430 4.390 3.960 0.000 0.000 0.253 351 G C 0.145 175.050 174.900 0.009 0.000 1.262 351 G CA 0.482 45.588 45.100 0.009 0.000 0.959 351 G HN 0.845 nan 8.290 nan 0.000 0.524 352 V N 0.956 120.874 119.914 0.006 0.000 2.376 352 V HA 0.284 4.404 4.120 0.000 0.000 0.287 352 V C 0.394 176.489 176.094 0.003 0.000 1.015 352 V CA -0.739 61.565 62.300 0.006 0.000 0.834 352 V CB 1.201 33.025 31.823 0.002 0.000 1.001 352 V HN 0.138 nan 8.190 nan 0.000 0.428 353 T N 2.963 117.520 114.554 0.005 0.000 2.900 353 T HA 0.046 4.396 4.350 0.000 0.000 0.307 353 T C 1.234 175.934 174.700 0.000 0.000 1.065 353 T CA 0.049 62.151 62.100 0.002 0.000 1.105 353 T CB 1.028 69.898 68.868 0.004 0.000 0.979 353 T HN 0.860 nan 8.240 nan 0.000 0.544 354 E N 0.981 121.180 120.200 -0.002 0.000 2.265 354 E HA -0.122 4.228 4.350 0.000 0.000 0.196 354 E C 1.933 178.532 176.600 -0.002 0.000 0.996 354 E CA 1.237 57.635 56.400 -0.004 0.000 0.832 354 E CB 0.037 29.733 29.700 -0.005 0.000 0.756 354 E HN 0.777 nan 8.360 nan 0.000 0.491 355 E N -0.317 119.883 120.200 -0.000 0.000 2.086 355 E HA -0.131 4.219 4.350 0.000 0.000 0.190 355 E C 1.052 177.655 176.600 0.005 0.000 0.975 355 E CA 0.956 57.356 56.400 0.001 0.000 0.813 355 E CB 0.041 29.741 29.700 0.000 0.000 0.768 355 E HN 0.201 nan 8.360 nan 0.000 0.457 356 D N 0.581 120.986 120.400 0.009 0.000 2.158 356 D HA -0.167 4.473 4.640 0.000 0.000 0.197 356 D C 2.013 178.325 176.300 0.020 0.000 0.995 356 D CA 1.039 55.049 54.000 0.017 0.000 0.846 356 D CB -0.247 40.565 40.800 0.020 0.000 0.941 356 D HN 0.134 nan 8.370 nan 0.000 0.456 357 V N 0.813 120.734 119.914 0.012 0.000 2.626 357 V HA -0.178 3.942 4.120 0.000 0.000 0.252 357 V C 2.399 178.496 176.094 0.006 0.000 1.067 357 V CA 1.663 63.969 62.300 0.009 0.000 1.081 357 V CB -0.613 31.209 31.823 -0.002 0.000 0.686 357 V HN 0.230 nan 8.190 nan 0.000 0.468 358 T N -0.349 114.206 114.554 0.002 0.000 2.770 358 T HA -0.125 4.225 4.350 0.000 0.000 0.263 358 T C 1.953 176.650 174.700 -0.005 0.000 1.039 358 T CA 1.216 63.314 62.100 -0.003 0.000 1.142 358 T CB -0.119 68.746 68.868 -0.004 0.000 0.868 358 T HN 0.466 nan 8.240 nan 0.000 0.435 359 K N 1.310 121.710 120.400 -0.001 0.000 2.026 359 K HA 0.051 4.371 4.320 0.000 0.000 0.208 359 K C 2.691 179.284 176.600 -0.012 0.000 1.048 359 K CA 1.188 57.472 56.287 -0.005 0.000 0.929 359 K CB -0.308 32.193 32.500 0.003 0.000 0.713 359 K HN 0.253 nan 8.250 nan 0.000 0.439 360 A N 2.159 124.986 122.820 0.011 0.000 1.877 360 A HA -0.208 4.112 4.320 0.000 0.000 0.216 360 A C 1.942 179.509 177.584 -0.028 0.000 1.186 360 A CA 1.603 53.654 52.037 0.025 0.000 0.620 360 A CB -0.400 18.661 19.000 0.102 0.000 0.822 360 A HN 0.204 nan 8.150 nan 0.000 0.443 361 K N -0.237 120.158 120.400 -0.008 0.000 2.173 361 K HA -0.188 4.132 4.320 0.000 0.000 0.207 361 K C 1.624 178.197 176.600 -0.044 0.000 1.046 361 K CA 1.585 57.861 56.287 -0.018 0.000 0.929 361 K CB -0.220 32.272 32.500 -0.013 0.000 0.720 361 K HN 0.544 nan 8.250 nan 0.000 0.453 362 N N 0.746 119.415 118.700 -0.052 0.000 2.197 362 N HA -0.107 4.633 4.740 0.000 0.000 0.184 362 N C 1.746 177.199 175.510 -0.095 0.000 1.030 362 N CA 0.967 53.985 53.050 -0.053 0.000 0.851 362 N CB -0.308 38.157 38.487 -0.037 0.000 1.003 362 N HN 0.276 nan 8.380 nan 0.000 0.430 363 Q N 0.510 120.220 119.800 -0.150 0.000 2.173 363 Q HA -0.151 4.189 4.340 0.000 0.000 0.208 363 Q C 1.926 177.688 176.000 -0.396 0.000 0.989 363 Q CA 1.049 56.703 55.803 -0.249 0.000 0.872 363 Q CB -0.188 28.375 28.738 -0.290 0.000 0.909 363 Q HN 0.190 nan 8.270 nan 0.000 0.420 364 L N 1.084 122.047 121.223 -0.434 0.000 2.044 364 L HA -0.120 4.220 4.340 0.000 0.000 0.205 364 L C 1.909 178.766 176.870 -0.022 0.000 1.075 364 L CA 1.786 56.470 54.840 -0.260 0.000 0.747 364 L CB -0.264 41.769 42.059 -0.043 0.000 0.903 364 L HN -0.019 nan 8.230 nan 0.000 0.435 365 K N -0.525 119.862 120.400 -0.020 0.000 2.063 365 K HA -0.146 4.174 4.320 0.000 0.000 0.208 365 K C 2.037 178.703 176.600 0.109 0.000 1.048 365 K CA 1.374 57.692 56.287 0.051 0.000 0.928 365 K CB -0.409 32.099 32.500 0.013 0.000 0.713 365 K HN 0.459 nan 8.250 nan 0.000 0.442 366 A N 1.144 123.981 122.820 0.029 0.000 1.828 366 A HA -0.197 4.123 4.320 0.000 0.000 0.215 366 A C 2.337 179.941 177.584 0.034 0.000 1.203 366 A CA 2.279 54.329 52.037 0.021 0.000 0.614 366 A CB -1.329 17.660 19.000 -0.018 0.000 0.844 366 A HN 0.253 nan 8.150 nan 0.000 0.445 367 T N -1.313 113.250 114.554 0.015 0.000 2.620 367 T HA -0.288 4.062 4.350 0.000 0.000 0.267 367 T C 1.722 176.460 174.700 0.064 0.000 1.044 367 T CA 2.278 64.403 62.100 0.042 0.000 1.161 367 T CB -0.611 68.300 68.868 0.072 0.000 0.862 367 T HN 0.572 nan 8.240 nan 0.000 0.438 368 Y N 1.767 122.073 120.300 0.010 0.000 2.040 368 Y HA -0.225 4.325 4.550 -0.000 0.000 0.275 368 Y C 2.081 177.988 175.900 0.011 0.000 1.171 368 Y CA 1.506 59.615 58.100 0.016 0.000 1.123 368 Y CB -0.734 37.734 38.460 0.012 0.000 0.963 368 Y HN 0.195 nan 8.280 nan 0.000 0.493 369 L N -0.334 120.809 121.223 -0.134 0.000 2.042 369 L HA -0.300 4.040 4.340 0.000 0.000 0.210 369 L C 2.609 179.375 176.870 -0.172 0.000 1.076 369 L CA 2.013 56.739 54.840 -0.191 0.000 0.749 369 L CB -0.602 41.470 42.059 0.021 0.000 0.893 369 L HN 0.367 nan 8.230 nan 0.000 0.432 370 M N -1.094 118.448 119.600 -0.097 0.000 2.296 370 M HA -0.127 4.353 4.480 0.000 0.000 0.265 370 M C 2.289 178.535 176.300 -0.091 0.000 1.064 370 M CA 1.131 56.389 55.300 -0.069 0.000 1.109 370 M CB -0.329 32.251 32.600 -0.033 0.000 1.396 370 M HN 0.121 nan 8.290 nan 0.000 0.430 371 S N 0.201 115.823 115.700 -0.129 0.000 2.469 371 S HA -0.047 4.423 4.470 0.000 0.000 0.238 371 S C 1.445 175.960 174.600 -0.142 0.000 0.998 371 S CA 0.827 58.954 58.200 -0.122 0.000 0.957 371 S CB -0.191 62.929 63.200 -0.133 0.000 0.764 371 S HN 0.320 nan 8.310 nan 0.000 0.514 372 V N 1.012 120.816 119.914 -0.183 0.000 3.214 372 V HA 0.210 4.330 4.120 0.000 0.000 0.330 372 V C 1.266 177.311 176.094 -0.083 0.000 1.403 372 V CA -0.091 62.123 62.300 -0.145 0.000 1.143 372 V CB -0.335 31.362 31.823 -0.209 0.000 1.098 372 V HN 0.379 nan 8.190 nan 0.000 0.463 373 E N 0.323 120.483 120.200 -0.066 0.000 2.170 373 E HA -0.000 4.350 4.350 0.000 0.000 0.191 373 E C 0.563 177.147 176.600 -0.027 0.000 0.981 373 E CA 0.526 56.903 56.400 -0.038 0.000 0.830 373 E CB 0.080 29.762 29.700 -0.031 0.000 0.775 373 E HN 0.466 nan 8.360 nan 0.000 0.470 374 T N 1.437 115.972 114.554 -0.032 0.000 2.799 374 T HA 0.181 4.531 4.350 0.000 0.000 0.296 374 T C 1.091 175.779 174.700 -0.020 0.000 0.947 374 T CA 0.095 62.181 62.100 -0.024 0.000 1.141 374 T CB 1.412 70.261 68.868 -0.031 0.000 0.891 374 T HN 0.135 nan 8.240 nan 0.000 0.533 375 A N 3.123 125.938 122.820 -0.008 0.000 2.032 375 A HA -0.180 4.140 4.320 0.000 0.000 0.221 375 A C 2.269 179.853 177.584 -0.001 0.000 1.165 375 A CA 1.511 53.549 52.037 0.000 0.000 0.645 375 A CB -0.487 18.519 19.000 0.009 0.000 0.807 375 A HN 0.853 nan 8.150 nan 0.000 0.453 376 Q N -0.413 119.376 119.800 -0.019 0.000 2.096 376 Q HA -0.078 4.262 4.340 0.000 0.000 0.197 376 Q C 2.107 178.078 176.000 -0.047 0.000 0.964 376 Q CA 1.700 57.473 55.803 -0.050 0.000 0.838 376 Q CB -0.587 28.094 28.738 -0.094 0.000 0.906 376 Q HN 0.508 nan 8.270 nan 0.000 0.444 377 G N 1.808 110.580 108.800 -0.046 0.000 2.418 377 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 377 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 377 G C 1.438 176.322 174.900 -0.028 0.000 1.158 377 G CA 0.939 46.012 45.100 -0.045 0.000 0.771 377 G HN 0.380 nan 8.290 nan 0.000 0.545 378 L N 0.312 121.522 121.223 -0.022 0.000 1.976 378 L HA 0.061 4.401 4.340 0.000 0.000 0.209 378 L C 2.556 179.441 176.870 0.025 0.000 1.071 378 L CA 1.820 56.656 54.840 -0.007 0.000 0.746 378 L CB -0.784 41.272 42.059 -0.006 0.000 0.890 378 L HN 0.184 nan 8.230 nan 0.000 0.432 379 L N 0.138 121.390 121.223 0.048 0.000 2.189 379 L HA -0.246 4.094 4.340 0.000 0.000 0.214 379 L C 2.148 179.131 176.870 0.190 0.000 1.097 379 L CA 2.177 57.084 54.840 0.111 0.000 0.764 379 L CB -0.967 41.179 42.059 0.146 0.000 0.900 379 L HN 0.588 nan 8.230 nan 0.000 0.436 380 N N -1.114 117.679 118.700 0.154 0.000 2.300 380 N HA -0.189 4.551 4.740 0.000 0.000 0.179 380 N C 1.796 177.355 175.510 0.081 0.000 1.016 380 N CA 0.970 54.147 53.050 0.212 0.000 0.876 380 N CB -0.001 38.548 38.487 0.105 0.000 0.979 380 N HN 0.387 nan 8.380 nan 0.000 0.432 381 E N 0.811 121.034 120.200 0.039 0.000 2.006 381 E HA -0.019 4.331 4.350 0.000 0.000 0.192 381 E C 1.858 178.460 176.600 0.004 0.000 0.993 381 E CA 1.252 57.673 56.400 0.034 0.000 0.808 381 E CB -0.489 29.239 29.700 0.047 0.000 0.764 381 E HN 0.416 nan 8.360 nan 0.000 0.449 382 I N 0.348 120.929 120.570 0.018 0.000 2.236 382 I HA -0.304 3.866 4.170 0.000 0.000 0.249 382 I C 2.246 178.254 176.117 -0.183 0.000 1.102 382 I CA 1.421 62.725 61.300 0.005 0.000 1.365 382 I CB -0.712 37.281 38.000 -0.011 0.000 1.051 382 I HN 0.255 nan 8.210 nan 0.000 0.420 383 G N -0.013 108.528 108.800 -0.432 0.000 2.505 383 G HA2 -0.221 3.739 3.960 0.000 0.000 0.214 383 G HA3 -0.221 3.739 3.960 0.000 0.000 0.214 383 G C 1.657 176.177 174.900 -0.634 0.000 1.237 383 G CA 0.845 45.289 45.100 -1.093 0.000 0.802 383 G HN 0.353 nan 8.290 nan 0.000 0.549 384 S N 0.798 116.297 115.700 -0.334 0.000 2.399 384 S HA -0.224 4.246 4.470 0.000 0.000 0.235 384 S C 2.141 176.699 174.600 -0.070 0.000 1.063 384 S CA 1.908 60.058 58.200 -0.082 0.000 1.070 384 S CB -0.320 62.891 63.200 0.018 0.000 0.904 384 S HN 0.618 nan 8.310 nan 0.000 0.456 385 E N 1.127 121.279 120.200 -0.080 0.000 2.008 385 E HA -0.017 4.333 4.350 0.000 0.000 0.191 385 E C 2.394 178.965 176.600 -0.049 0.000 0.986 385 E CA 0.916 57.289 56.400 -0.045 0.000 0.807 385 E CB -0.344 29.337 29.700 -0.031 0.000 0.766 385 E HN 0.506 nan 8.360 nan 0.000 0.450 386 A N 0.767 123.541 122.820 -0.078 0.000 2.245 386 A HA -0.162 4.158 4.320 0.000 0.000 0.217 386 A C 1.942 179.489 177.584 -0.061 0.000 1.171 386 A CA 1.030 53.029 52.037 -0.065 0.000 0.688 386 A CB -0.320 18.624 19.000 -0.093 0.000 0.781 386 A HN 0.188 nan 8.150 nan 0.000 0.479 387 L N -2.115 119.069 121.223 -0.066 0.000 2.453 387 L HA 0.363 4.703 4.340 0.000 0.000 0.190 387 L C 1.518 178.398 176.870 0.017 0.000 1.093 387 L CA 0.762 55.593 54.840 -0.015 0.000 0.834 387 L CB 0.034 42.098 42.059 0.008 0.000 1.090 387 L HN 0.246 nan 8.230 nan 0.000 0.489 388 L N -0.839 120.397 121.223 0.022 0.000 2.715 388 L HA 0.134 4.474 4.340 0.000 0.000 0.238 388 L C 0.977 177.862 176.870 0.025 0.000 1.212 388 L CA 0.519 55.382 54.840 0.038 0.000 1.017 388 L CB -0.094 41.996 42.059 0.052 0.000 1.269 388 L HN 0.411 nan 8.230 nan 0.000 0.452 389 S N -1.502 114.207 115.700 0.015 0.000 5.776 389 S HA 0.273 4.743 4.470 0.000 0.000 0.126 389 S C 0.816 175.423 174.600 0.012 0.000 1.108 389 S CA 0.609 58.816 58.200 0.012 0.000 1.418 389 S CB 0.327 63.529 63.200 0.003 0.000 2.040 389 S HN 0.280 nan 8.310 nan 0.000 0.591 390 G N 1.159 109.964 108.800 0.008 0.000 2.151 390 G HA2 0.017 3.977 3.960 0.000 0.000 0.140 390 G HA3 0.017 3.977 3.960 0.000 0.000 0.140 390 G C 0.052 174.964 174.900 0.021 0.000 1.020 390 G CA 0.645 45.753 45.100 0.013 0.000 0.688 390 G HN 1.546 nan 8.290 nan 0.000 0.500 391 T N -2.579 111.989 114.554 0.022 0.000 2.883 391 T HA 0.635 4.985 4.350 0.000 0.000 0.301 391 T C -1.104 173.633 174.700 0.061 0.000 1.158 391 T CA -0.565 61.559 62.100 0.041 0.000 1.007 391 T CB 2.424 71.306 68.868 0.023 0.000 1.186 391 T HN 0.600 nan 8.240 nan 0.000 0.499 392 H N 1.611 120.677 119.070 -0.006 0.000 2.673 392 H HA 0.335 4.891 4.556 0.000 0.000 0.293 392 H C -0.676 174.655 175.328 0.006 0.000 1.065 392 H CA -0.337 55.710 56.048 -0.001 0.000 1.236 392 H CB 0.536 30.299 29.762 0.001 0.000 1.389 392 H HN 0.752 nan 8.280 nan 0.000 0.481 393 T N 4.910 119.244 114.554 -0.368 0.000 2.771 393 T HA 0.205 4.555 4.350 0.000 0.000 0.277 393 T C 0.830 175.316 174.700 -0.357 0.000 0.919 393 T CA -0.006 61.935 62.100 -0.265 0.000 1.163 393 T CB -0.292 68.462 68.868 -0.191 0.000 0.876 393 T HN 0.694 nan 8.240 nan 0.000 0.545 394 A N 7.060 129.814 122.820 -0.110 0.000 2.613 394 A HA 0.126 4.446 4.320 0.000 0.000 0.230 394 A C -0.075 177.501 177.584 -0.013 0.000 1.051 394 A CA -0.884 51.173 52.037 0.033 0.000 0.754 394 A CB 0.005 19.048 19.000 0.071 0.000 0.979 394 A HN 0.562 nan 8.150 nan 0.000 0.510 395 P HA -0.159 nan 4.420 nan 0.000 0.220 395 P C 1.214 178.521 177.300 0.012 0.000 1.148 395 P CA 1.845 64.996 63.100 0.086 0.000 0.803 395 P CB -0.041 31.769 31.700 0.184 0.000 0.782 396 S N -1.349 114.358 115.700 0.013 0.000 2.478 396 S HA 0.005 4.475 4.470 0.000 0.000 0.222 396 S C 1.966 176.546 174.600 -0.035 0.000 1.008 396 S CA 0.352 58.549 58.200 -0.006 0.000 0.928 396 S CB -1.322 61.883 63.200 0.010 0.000 0.781 396 S HN -0.045 nan 8.310 nan 0.000 0.518 397 V N 1.672 121.560 119.914 -0.044 0.000 2.323 397 V HA -0.067 4.053 4.120 0.000 0.000 0.244 397 V C 2.585 178.624 176.094 -0.091 0.000 1.041 397 V CA 1.493 63.759 62.300 -0.057 0.000 1.025 397 V CB -0.748 31.042 31.823 -0.055 0.000 0.656 397 V HN 0.510 nan 8.190 nan 0.000 0.451 398 V N 0.344 120.173 119.914 -0.142 0.000 2.490 398 V HA -0.199 3.921 4.120 0.000 0.000 0.250 398 V C 2.477 178.455 176.094 -0.194 0.000 1.061 398 V CA 2.137 64.311 62.300 -0.211 0.000 1.064 398 V CB -0.359 31.234 31.823 -0.383 0.000 0.670 398 V HN 0.481 nan 8.190 nan 0.000 0.461 399 A N -0.428 122.300 122.820 -0.153 0.000 1.841 399 A HA -0.275 4.045 4.320 0.000 0.000 0.214 399 A C 2.265 179.805 177.584 -0.073 0.000 1.195 399 A CA 1.935 53.908 52.037 -0.105 0.000 0.611 399 A CB -0.899 18.064 19.000 -0.061 0.000 0.835 399 A HN 0.671 nan 8.150 nan 0.000 0.443 400 Q N -0.695 119.070 119.800 -0.059 0.000 2.248 400 Q HA -0.240 4.100 4.340 0.000 0.000 0.208 400 Q C 1.481 177.453 176.000 -0.047 0.000 0.984 400 Q CA 1.699 57.476 55.803 -0.044 0.000 0.875 400 Q CB -0.065 28.652 28.738 -0.035 0.000 0.910 400 Q HN 0.454 nan 8.270 nan 0.000 0.433 401 K N 0.506 120.869 120.400 -0.063 0.000 2.116 401 K HA -0.035 4.285 4.320 0.000 0.000 0.203 401 K C 2.071 178.638 176.600 -0.054 0.000 1.052 401 K CA 0.392 56.644 56.287 -0.058 0.000 0.952 401 K CB -0.295 32.162 32.500 -0.071 0.000 0.729 401 K HN 0.305 nan 8.250 nan 0.000 0.446 402 I N 2.926 123.457 120.570 -0.066 0.000 2.193 402 I HA -0.229 3.941 4.170 0.000 0.000 0.240 402 I C 0.906 177.003 176.117 -0.034 0.000 1.084 402 I CA 1.807 63.077 61.300 -0.050 0.000 1.365 402 I CB -0.661 37.300 38.000 -0.066 0.000 1.064 402 I HN 0.130 nan 8.210 nan 0.000 0.410 403 D N 0.134 120.512 120.400 -0.036 0.000 2.312 403 D HA -0.123 4.517 4.640 0.000 0.000 0.211 403 D C 1.586 177.871 176.300 -0.025 0.000 0.964 403 D CA 0.856 54.840 54.000 -0.026 0.000 0.877 403 D CB -0.705 40.081 40.800 -0.024 0.000 0.924 403 D HN 0.362 nan 8.370 nan 0.000 0.515 404 S N 0.009 115.692 115.700 -0.029 0.000 2.967 404 S HA 0.238 4.708 4.470 0.000 0.000 0.254 404 S C 0.118 174.701 174.600 -0.029 0.000 1.089 404 S CA -0.757 57.426 58.200 -0.027 0.000 1.183 404 S CB -0.666 62.518 63.200 -0.027 0.000 0.848 404 S HN 0.053 nan 8.310 nan 0.000 0.477 405 V N 2.913 122.809 119.914 -0.030 0.000 2.350 405 V HA 0.388 4.508 4.120 0.000 0.000 0.285 405 V C 0.807 176.880 176.094 -0.036 0.000 1.014 405 V CA -0.638 61.641 62.300 -0.036 0.000 0.831 405 V CB 1.016 32.817 31.823 -0.037 0.000 1.000 405 V HN 0.714 nan 8.190 nan 0.000 0.433 406 T N 1.376 115.906 114.554 -0.040 0.000 2.903 406 T HA 0.031 4.381 4.350 0.000 0.000 0.314 406 T C 1.520 176.196 174.700 -0.040 0.000 1.078 406 T CA 0.550 62.629 62.100 -0.036 0.000 1.114 406 T CB 1.187 70.033 68.868 -0.035 0.000 0.987 406 T HN 0.647 nan 8.240 nan 0.000 0.548 407 S N 1.391 117.072 115.700 -0.031 0.000 2.440 407 S HA -0.100 4.370 4.470 0.000 0.000 0.238 407 S C 2.074 176.651 174.600 -0.038 0.000 1.010 407 S CA 1.186 59.368 58.200 -0.029 0.000 0.972 407 S CB -1.040 62.148 63.200 -0.020 0.000 0.774 407 S HN 0.916 nan 8.310 nan 0.000 0.501 408 A N 1.533 124.328 122.820 -0.042 0.000 1.843 408 A HA 0.018 4.338 4.320 0.000 0.000 0.213 408 A C 1.912 179.451 177.584 -0.074 0.000 1.202 408 A CA 1.281 53.289 52.037 -0.048 0.000 0.607 408 A CB -1.013 17.964 19.000 -0.039 0.000 0.847 408 A HN 0.519 nan 8.150 nan 0.000 0.445 409 D N -0.003 120.348 120.400 -0.083 0.000 2.242 409 D HA -0.190 4.450 4.640 0.000 0.000 0.190 409 D C 2.044 178.232 176.300 -0.187 0.000 1.012 409 D CA 1.888 55.814 54.000 -0.124 0.000 0.875 409 D CB -0.419 40.314 40.800 -0.111 0.000 0.922 409 D HN 0.198 nan 8.370 nan 0.000 0.448 410 V N 0.759 120.583 119.914 -0.151 0.000 2.237 410 V HA -0.220 3.900 4.120 0.000 0.000 0.245 410 V C 2.737 178.740 176.094 -0.151 0.000 1.046 410 V CA 1.265 63.465 62.300 -0.167 0.000 1.007 410 V CB -0.555 31.216 31.823 -0.087 0.000 0.638 410 V HN 0.053 nan 8.190 nan 0.000 0.445 411 V N 0.811 120.671 119.914 -0.090 0.000 2.469 411 V HA -0.258 3.862 4.120 0.000 0.000 0.251 411 V C 2.275 178.328 176.094 -0.069 0.000 1.064 411 V CA 2.015 64.280 62.300 -0.058 0.000 1.066 411 V CB -0.968 30.835 31.823 -0.033 0.000 0.667 411 V HN 0.570 nan 8.190 nan 0.000 0.461 412 N N 0.581 119.220 118.700 -0.102 0.000 2.106 412 N HA -0.095 4.645 4.740 0.000 0.000 0.188 412 N C 2.029 177.453 175.510 -0.144 0.000 1.029 412 N CA 1.644 54.635 53.050 -0.097 0.000 0.848 412 N CB -0.417 38.009 38.487 -0.101 0.000 1.007 412 N HN 0.485 nan 8.380 nan 0.000 0.423 413 A N 1.452 124.079 122.820 -0.322 0.000 1.892 413 A HA -0.117 4.204 4.320 0.000 0.000 0.218 413 A C 2.406 179.865 177.584 -0.208 0.000 1.188 413 A CA 2.280 53.954 52.037 -0.605 0.000 0.631 413 A CB -0.986 17.245 19.000 -1.282 0.000 0.822 413 A HN 0.339 nan 8.150 nan 0.000 0.447 414 A N -0.427 122.322 122.820 -0.118 0.000 1.940 414 A HA -0.216 4.104 4.320 0.000 0.000 0.219 414 A C 2.109 179.788 177.584 0.159 0.000 1.176 414 A CA 2.005 54.081 52.037 0.065 0.000 0.631 414 A CB -0.439 18.584 19.000 0.038 0.000 0.814 414 A HN 0.614 nan 8.150 nan 0.000 0.446 415 K N -0.509 119.941 120.400 0.083 0.000 2.001 415 K HA -0.129 4.191 4.320 0.000 0.000 0.208 415 K C 2.162 178.845 176.600 0.138 0.000 1.048 415 K CA 1.452 57.799 56.287 0.100 0.000 0.932 415 K CB -0.221 32.305 32.500 0.042 0.000 0.715 415 K HN 0.455 nan 8.250 nan 0.000 0.437 416 K N 0.498 120.969 120.400 0.119 0.000 2.242 416 K HA -0.233 4.087 4.320 0.000 0.000 0.206 416 K C 1.906 178.615 176.600 0.183 0.000 1.045 416 K CA 1.429 57.798 56.287 0.137 0.000 0.930 416 K CB -0.150 32.461 32.500 0.186 0.000 0.726 416 K HN 0.101 nan 8.250 nan 0.000 0.462 417 F N 0.343 120.382 119.950 0.149 0.000 2.094 417 F HA -0.141 4.386 4.527 0.000 0.000 0.291 417 F C 1.763 177.640 175.800 0.128 0.000 1.109 417 F CA 1.191 59.305 58.000 0.189 0.000 1.221 417 F CB -0.217 38.966 39.000 0.305 0.000 1.014 417 F HN -0.219 nan 8.300 nan 0.000 0.473 418 V N 0.661 120.805 119.914 0.384 0.000 2.688 418 V HA -0.273 3.847 4.120 0.000 0.000 0.256 418 V C 2.362 178.489 176.094 0.056 0.000 1.084 418 V CA 1.800 64.241 62.300 0.235 0.000 1.103 418 V CB -1.477 30.485 31.823 0.233 0.000 0.688 418 V HN 0.576 nan 8.190 nan 0.000 0.480 419 S N 0.531 116.250 115.700 0.031 0.000 2.355 419 S HA 0.162 4.632 4.470 0.000 0.000 0.216 419 S C 1.560 176.116 174.600 -0.074 0.000 1.037 419 S CA 0.452 58.645 58.200 -0.012 0.000 0.955 419 S CB -0.932 62.270 63.200 0.004 0.000 0.877 419 S HN 0.598 nan 8.310 nan 0.000 0.488 420 G N 1.805 110.542 108.800 -0.105 0.000 2.855 420 G HA2 0.133 4.093 3.960 0.000 0.000 0.248 420 G HA3 0.133 4.093 3.960 0.000 0.000 0.248 420 G C -0.412 174.354 174.900 -0.223 0.000 1.243 420 G CA -0.420 44.574 45.100 -0.176 0.000 0.881 420 G HN 0.592 nan 8.290 nan 0.000 0.598 421 K N 0.373 120.606 120.400 -0.278 0.000 2.285 421 K HA 0.272 4.592 4.320 0.000 0.000 0.286 421 K C -0.150 176.308 176.600 -0.237 0.000 1.072 421 K CA -0.473 55.667 56.287 -0.246 0.000 0.913 421 K CB 0.352 32.695 32.500 -0.261 0.000 1.067 421 K HN 0.228 nan 8.250 nan 0.000 0.479 422 K N 1.206 121.489 120.400 -0.196 0.000 2.098 422 K HA 0.229 4.549 4.320 0.000 0.000 0.257 422 K C -0.793 175.745 176.600 -0.103 0.000 0.999 422 K CA -0.357 55.823 56.287 -0.178 0.000 0.924 422 K CB 1.539 33.898 32.500 -0.234 0.000 1.028 422 K HN 0.630 nan 8.250 nan 0.000 0.466 423 S N 1.180 116.822 115.700 -0.096 0.000 2.736 423 S HA 0.458 4.928 4.470 0.000 0.000 0.285 423 S C -0.687 173.805 174.600 -0.181 0.000 1.163 423 S CA -1.024 57.081 58.200 -0.158 0.000 1.025 423 S CB 0.670 63.770 63.200 -0.167 0.000 1.030 423 S HN 0.611 nan 8.310 nan 0.000 0.486 424 M N 3.019 122.504 119.600 -0.192 0.000 2.613 424 M HA 0.828 5.308 4.480 0.000 0.000 0.301 424 M C -1.339 174.837 176.300 -0.206 0.000 1.205 424 M CA -0.624 54.556 55.300 -0.201 0.000 0.950 424 M CB 1.923 34.429 32.600 -0.156 0.000 1.585 424 M HN 1.001 nan 8.290 nan 0.000 0.490 425 A N 2.137 124.822 122.820 -0.225 0.000 2.485 425 A HA 0.768 5.088 4.320 0.000 0.000 0.285 425 A C -1.678 175.779 177.584 -0.212 0.000 1.045 425 A CA -0.401 51.514 52.037 -0.204 0.000 0.792 425 A CB 0.807 19.679 19.000 -0.213 0.000 1.307 425 A HN 1.043 nan 8.150 nan 0.000 0.406 426 A N 1.583 124.309 122.820 -0.156 0.000 2.422 426 A HA 0.920 5.240 4.320 0.000 0.000 0.302 426 A C -0.267 177.264 177.584 -0.088 0.000 1.041 426 A CA 0.027 51.991 52.037 -0.122 0.000 0.708 426 A CB 1.430 20.363 19.000 -0.113 0.000 1.257 426 A HN 2.137 nan 8.150 nan 0.000 0.414 427 S N 1.094 116.759 115.700 -0.059 0.000 2.779 427 S HA 0.867 5.337 4.470 0.000 0.000 0.293 427 S C -0.107 174.460 174.600 -0.055 0.000 1.150 427 S CA 0.075 58.232 58.200 -0.071 0.000 1.057 427 S CB 0.874 64.006 63.200 -0.113 0.000 1.021 427 S HN 2.487 nan 8.310 nan 0.000 0.485 428 G N 1.327 110.114 108.800 -0.022 0.000 2.335 428 G HA2 0.266 4.226 3.960 0.000 0.000 0.291 428 G HA3 0.266 4.226 3.960 0.000 0.000 0.291 428 G C -1.913 173.014 174.900 0.044 0.000 1.261 428 G CA -0.622 44.502 45.100 0.041 0.000 0.871 428 G HN 0.570 nan 8.290 nan 0.000 0.491 429 D N 1.482 121.922 120.400 0.066 0.000 2.508 429 D HA 0.166 4.806 4.640 0.000 0.000 0.224 429 D C 1.711 178.015 176.300 0.008 0.000 1.171 429 D CA -0.294 53.728 54.000 0.036 0.000 1.006 429 D CB -0.079 40.743 40.800 0.037 0.000 1.073 429 D HN 0.332 nan 8.370 nan 0.000 0.513 430 L N 2.121 123.334 121.223 -0.016 0.000 2.642 430 L HA -0.017 4.323 4.340 0.000 0.000 0.236 430 L C 2.445 179.280 176.870 -0.058 0.000 1.169 430 L CA 0.293 55.099 54.840 -0.056 0.000 0.851 430 L CB -0.512 41.483 42.059 -0.105 0.000 0.968 430 L HN 0.345 nan 8.230 nan 0.000 0.453 431 G N 0.292 109.078 108.800 -0.023 0.000 2.624 431 G HA2 -0.328 3.632 3.960 0.000 0.000 0.221 431 G HA3 -0.328 3.632 3.960 0.000 0.000 0.221 431 G C 1.556 176.452 174.900 -0.007 0.000 1.169 431 G CA 1.317 46.412 45.100 -0.008 0.000 0.771 431 G HN 0.448 nan 8.290 nan 0.000 0.598 432 S N 0.087 115.777 115.700 -0.016 0.000 2.577 432 S HA 0.201 4.671 4.470 0.000 0.000 0.219 432 S C 0.698 175.289 174.600 -0.016 0.000 0.962 432 S CA -0.105 58.089 58.200 -0.009 0.000 0.921 432 S CB 0.365 63.554 63.200 -0.019 0.000 0.789 432 S HN 0.366 nan 8.310 nan 0.000 0.497 433 T N 5.058 119.583 114.554 -0.048 0.000 2.907 433 T HA 0.285 4.635 4.350 0.000 0.000 0.298 433 T C -2.249 172.387 174.700 -0.107 0.000 1.017 433 T CA -0.926 61.131 62.100 -0.071 0.000 1.118 433 T CB 0.856 69.662 68.868 -0.104 0.000 0.948 433 T HN 0.152 nan 8.240 nan 0.000 0.531 434 P HA 0.438 nan 4.420 nan 0.000 0.282 434 P C -1.023 176.237 177.300 -0.067 0.000 1.259 434 P CA -0.725 62.378 63.100 0.004 0.000 0.826 434 P CB 0.735 32.475 31.700 0.066 0.000 1.064 435 F N 0.821 120.776 119.950 0.009 0.000 2.384 435 F HA 0.133 4.660 4.527 -0.000 0.000 0.338 435 F C 2.045 177.842 175.800 -0.006 0.000 1.103 435 F CA -0.427 57.571 58.000 -0.004 0.000 1.157 435 F CB 0.453 39.449 39.000 -0.006 0.000 1.167 435 F HN 0.158 nan 8.300 nan 0.000 0.529 436 L N 2.211 123.521 121.223 0.146 0.000 2.123 436 L HA -0.283 4.057 4.340 0.000 0.000 0.217 436 L C 1.665 178.578 176.870 0.071 0.000 1.081 436 L CA 2.114 56.993 54.840 0.065 0.000 0.772 436 L CB -0.748 41.313 42.059 0.003 0.000 0.890 436 L HN 0.746 nan 8.230 nan 0.000 0.437 437 D N -2.152 118.304 120.400 0.094 0.000 2.413 437 D HA -0.052 4.588 4.640 0.000 0.000 0.237 437 D C 0.979 177.317 176.300 0.063 0.000 1.171 437 D CA 0.348 54.379 54.000 0.052 0.000 0.839 437 D CB -0.195 40.615 40.800 0.017 0.000 0.950 437 D HN 0.545 nan 8.370 nan 0.000 0.499 438 E N -0.381 119.877 120.200 0.097 0.000 2.641 438 E HA 0.208 4.558 4.350 0.000 0.000 0.224 438 E C 0.341 176.992 176.600 0.085 0.000 0.951 438 E CA -0.194 56.261 56.400 0.092 0.000 1.102 438 E CB 0.980 30.762 29.700 0.135 0.000 1.091 438 E HN 0.320 nan 8.360 nan 0.000 0.507 439 L N 0.000 121.276 121.223 0.088 0.000 2.949 439 L HA 0.000 4.340 4.340 0.000 0.000 0.249 439 L CA 0.000 54.900 54.840 0.099 0.000 0.813 439 L CB 0.000 42.139 42.059 0.134 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502