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 2a9e_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVNKDVKQTT AFGAPVWDDN NVITAGPRGP VLLQSTWFLE KLAAFDRERI DATA SEQUENCE PERVVHAKGS GAYGTFTVTK DITKYTKAKI FSKVGKKTEC FFRFSTVAGE DATA SEQUENCE RGSADAVRDP RGFAMKYYTE EGNWDLVGNN TPVFFIRDAI KFPDFIHTQK DATA SEQUENCE RDPQTNLPNH DXVWDFWSNV PESLYQVTWV XSDRGIPKSF RHMDGFGSHT DATA SEQUENCE FSLINAKGER FWVKFHFHTM QGVKHLTNEE AAEIRKHDPD SNQRDLFDAI DATA SEQUENCE ARGDYPKWKL SIQVMPEEDA KKYRFHPFDV TKIWYTQDYP LXEVGIVELN DATA SEQUENCE KNPENYFAEV EQAAFTPANV VPGIGYSPDR MLQGRLFSYG DTHRYRLGVN DATA SEQUENCE YPQIPVNKPR CPFHSSSRDG YXQNGYYGSL QNYTPSSLPG YKEDKSARDP DATA SEQUENCE KFNLAHIEKE FEVWNWDYRA DDSDYYTQPG DYYRSLPADE KERLHDTIGE DATA SEQUENCE SLAHVTHKEI VDKQLEHFKK ADPKYAEGVK KALEKHQKMM K 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.321 55.300 0.036 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 V N 0.732 120.677 119.914 0.052 0.000 2.612 2 V HA 0.736 4.856 4.120 -0.001 0.000 0.301 2 V C -1.253 174.862 176.094 0.035 0.000 1.046 2 V CA -0.116 62.212 62.300 0.047 0.000 0.946 2 V CB 1.833 33.686 31.823 0.050 0.000 1.003 2 V HN 0.985 nan 8.190 nan 0.000 0.459 3 N N 3.975 122.693 118.700 0.030 0.000 2.443 3 N HA 0.590 5.329 4.740 -0.001 0.000 0.269 3 N C -1.074 174.449 175.510 0.022 0.000 0.985 3 N CA -0.602 52.462 53.050 0.024 0.000 0.921 3 N CB 1.674 40.174 38.487 0.021 0.000 1.195 3 N HN 0.888 nan 8.380 nan 0.000 0.492 4 K N 1.411 121.822 120.400 0.019 0.000 2.498 4 K HA 0.310 4.630 4.320 -0.001 0.000 0.254 4 K C -1.573 175.034 176.600 0.011 0.000 0.933 4 K CA -0.709 55.588 56.287 0.015 0.000 0.806 4 K CB 1.473 33.983 32.500 0.016 0.000 1.301 4 K HN 0.280 nan 8.250 nan 0.000 0.432 5 D N 2.707 123.113 120.400 0.009 0.000 2.371 5 D HA 0.197 4.836 4.640 -0.001 0.000 0.256 5 D C -0.478 175.823 176.300 0.003 0.000 1.193 5 D CA 0.236 54.239 54.000 0.006 0.000 0.881 5 D CB 1.209 42.013 40.800 0.006 0.000 1.143 5 D HN 0.380 nan 8.370 nan 0.000 0.473 6 V N -0.564 119.349 119.914 -0.001 0.000 2.971 6 V HA 0.463 4.583 4.120 -0.001 0.000 0.309 6 V C -0.398 175.688 176.094 -0.015 0.000 1.130 6 V CA -1.231 61.065 62.300 -0.007 0.000 0.964 6 V CB 2.064 33.882 31.823 -0.008 0.000 1.029 6 V HN 0.211 nan 8.190 nan 0.000 0.427 7 K N 2.656 123.045 120.400 -0.019 0.000 2.349 7 K HA 0.297 4.616 4.320 -0.001 0.000 0.288 7 K C -0.197 176.373 176.600 -0.050 0.000 1.058 7 K CA -0.044 56.227 56.287 -0.027 0.000 0.953 7 K CB 1.096 33.584 32.500 -0.021 0.000 0.997 7 K HN 0.824 nan 8.250 nan 0.000 0.477 8 Q N 2.351 122.109 119.800 -0.071 0.000 2.288 8 Q HA 0.104 4.444 4.340 -0.001 0.000 0.254 8 Q C -0.448 175.437 176.000 -0.190 0.000 0.932 8 Q CA -0.024 55.704 55.803 -0.125 0.000 0.902 8 Q CB 0.923 29.578 28.738 -0.139 0.000 1.203 8 Q HN 0.751 nan 8.270 nan 0.000 0.415 9 T N -0.627 113.780 114.554 -0.246 0.000 2.841 9 T HA 0.485 4.835 4.350 -0.001 0.000 0.296 9 T C 0.072 174.513 174.700 -0.432 0.000 1.166 9 T CA -0.483 61.453 62.100 -0.274 0.000 1.007 9 T CB 1.206 69.994 68.868 -0.133 0.000 1.253 9 T HN 0.668 nan 8.240 nan 0.000 0.511 10 T N -0.854 113.477 114.554 -0.372 0.000 2.701 10 T HA 0.479 4.829 4.350 -0.001 0.000 0.303 10 T C 1.821 176.457 174.700 -0.107 0.000 1.030 10 T CA -0.135 61.841 62.100 -0.207 0.000 1.010 10 T CB 0.013 68.930 68.868 0.082 0.000 1.007 10 T HN 1.186 nan 8.240 nan 0.000 0.532 11 A N -0.022 122.720 122.820 -0.131 0.000 2.225 11 A HA 0.163 4.482 4.320 -0.001 0.000 0.215 11 A C 1.395 178.668 177.584 -0.518 0.000 1.164 11 A CA 0.653 52.467 52.037 -0.372 0.000 0.710 11 A CB -1.023 17.657 19.000 -0.533 0.000 0.780 11 A HN 0.795 nan 8.150 nan 0.000 0.473 12 F N -1.600 118.364 119.950 0.023 0.000 2.653 12 F HA 0.392 4.919 4.527 -0.001 0.000 0.304 12 F C 1.711 177.515 175.800 0.006 0.000 1.092 12 F CA 0.475 58.488 58.000 0.022 0.000 1.279 12 F CB 0.434 39.456 39.000 0.035 0.000 1.044 12 F HN 0.293 nan 8.300 nan 0.000 0.564 13 G N 0.813 109.658 108.800 0.075 0.000 2.179 13 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.260 13 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.260 13 G C 0.303 175.225 174.900 0.037 0.000 0.977 13 G CA -0.086 45.036 45.100 0.036 0.000 0.641 13 G HN 0.629 nan 8.290 nan 0.000 0.533 14 A N 0.695 123.553 122.820 0.062 0.000 2.363 14 A HA 0.707 5.027 4.320 -0.001 0.000 0.270 14 A C -1.652 175.930 177.584 -0.003 0.000 1.121 14 A CA -1.081 50.990 52.037 0.057 0.000 0.800 14 A CB 0.463 19.525 19.000 0.104 0.000 1.052 14 A HN 0.144 nan 8.150 nan 0.000 0.493 15 P HA 0.128 nan 4.420 nan 0.000 0.265 15 P C -0.505 176.778 177.300 -0.028 0.000 1.193 15 P CA 0.067 63.171 63.100 0.006 0.000 0.765 15 P CB 0.498 32.242 31.700 0.074 0.000 0.823 16 V N 5.530 125.307 119.914 -0.229 0.000 2.488 16 V HA 0.068 4.188 4.120 -0.001 0.000 0.277 16 V C 1.162 177.191 176.094 -0.108 0.000 1.046 16 V CA 0.163 62.221 62.300 -0.404 0.000 0.986 16 V CB 0.102 31.474 31.823 -0.750 0.000 0.989 16 V HN 0.784 nan 8.190 nan 0.000 0.475 17 W N 2.136 123.382 121.300 -0.089 0.000 3.058 17 W HA 0.411 5.071 4.660 -0.001 0.000 0.306 17 W C -0.028 176.501 176.519 0.017 0.000 1.188 17 W CA -0.180 57.149 57.345 -0.027 0.000 1.651 17 W CB 0.542 29.997 29.460 -0.008 0.000 1.051 17 W HN 0.491 nan 8.180 nan 0.000 0.592 18 D N 1.322 121.653 120.400 -0.114 0.000 2.470 18 D HA 0.059 4.699 4.640 -0.001 0.000 0.233 18 D C -1.028 175.290 176.300 0.029 0.000 1.372 18 D CA -0.012 53.980 54.000 -0.013 0.000 0.994 18 D CB 1.482 42.293 40.800 0.019 0.000 1.377 18 D HN -0.192 nan 8.370 nan 0.000 0.586 19 D N 2.083 122.538 120.400 0.092 0.000 2.388 19 D HA 0.190 4.830 4.640 -0.001 0.000 0.221 19 D C 0.429 176.803 176.300 0.124 0.000 1.133 19 D CA 0.178 54.307 54.000 0.214 0.000 0.831 19 D CB 0.381 41.298 40.800 0.195 0.000 0.962 19 D HN 0.231 nan 8.370 nan 0.000 0.502 20 N N -0.509 118.236 118.700 0.075 0.000 2.266 20 N HA 0.099 4.838 4.740 -0.001 0.000 0.217 20 N C -0.530 174.992 175.510 0.021 0.000 1.211 20 N CA -0.012 53.063 53.050 0.042 0.000 0.881 20 N CB 0.681 39.191 38.487 0.037 0.000 1.153 20 N HN 0.061 nan 8.380 nan 0.000 0.489 21 N N 1.324 120.036 118.700 0.019 0.000 2.397 21 N HA 0.182 4.922 4.740 -0.001 0.000 0.291 21 N C -0.108 175.389 175.510 -0.022 0.000 1.065 21 N CA -0.297 52.751 53.050 -0.002 0.000 0.884 21 N CB 3.338 41.837 38.487 0.019 0.000 1.551 21 N HN -0.176 nan 8.380 nan 0.000 0.487 22 V N -0.478 119.391 119.914 -0.075 0.000 3.546 22 V HA 0.434 4.554 4.120 -0.001 0.000 0.296 22 V C 0.414 176.473 176.094 -0.059 0.000 1.082 22 V CA -0.426 61.801 62.300 -0.122 0.000 1.086 22 V CB 0.401 32.037 31.823 -0.311 0.000 1.174 22 V HN 0.398 nan 8.190 nan 0.000 0.464 23 I N 2.393 122.934 120.570 -0.049 0.000 2.342 23 I HA 0.530 4.700 4.170 -0.001 0.000 0.291 23 I C 0.481 176.585 176.117 -0.022 0.000 1.010 23 I CA 0.309 61.617 61.300 0.013 0.000 1.308 23 I CB 0.245 38.286 38.000 0.068 0.000 1.400 23 I HN 1.103 nan 8.210 nan 0.000 0.488 24 T N 1.907 116.459 114.554 -0.003 0.000 2.901 24 T HA 0.789 5.138 4.350 -0.001 0.000 0.293 24 T C -0.315 174.386 174.700 0.002 0.000 1.084 24 T CA -0.996 61.094 62.100 -0.017 0.000 1.008 24 T CB 2.064 70.914 68.868 -0.029 0.000 1.170 24 T HN 0.622 nan 8.240 nan 0.000 0.509 25 A N 1.284 124.101 122.820 -0.004 0.000 2.527 25 A HA 0.727 5.046 4.320 -0.001 0.000 0.313 25 A C 1.172 178.756 177.584 -0.000 0.000 1.410 25 A CA 0.211 52.249 52.037 0.002 0.000 1.060 25 A CB -1.423 17.576 19.000 -0.001 0.000 1.137 25 A HN 2.232 nan 8.150 nan 0.000 0.542 26 G N 3.728 112.531 108.800 0.005 0.000 2.787 26 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.685 26 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.685 26 G C -1.293 173.608 174.900 0.001 0.000 1.437 26 G CA -0.243 44.859 45.100 0.004 0.000 0.872 26 G HN 0.496 nan 8.290 nan 0.000 0.566 27 P HA -0.040 nan 4.420 nan 0.000 0.222 27 P C 1.197 178.493 177.300 -0.007 0.000 1.147 27 P CA 1.178 64.279 63.100 0.001 0.000 0.790 27 P CB 0.126 31.828 31.700 0.003 0.000 0.780 28 R N -0.624 119.870 120.500 -0.009 0.000 2.543 28 R HA 0.301 4.640 4.340 -0.001 0.000 0.323 28 R C 1.194 177.483 176.300 -0.018 0.000 1.002 28 R CA -0.172 55.919 56.100 -0.014 0.000 1.106 28 R CB 0.686 30.980 30.300 -0.010 0.000 1.280 28 R HN 0.133 nan 8.270 nan 0.000 0.549 29 G N 2.193 110.983 108.800 -0.017 0.000 2.580 29 G HA2 0.299 4.258 3.960 -0.001 0.000 0.278 29 G HA3 0.299 4.258 3.960 -0.001 0.000 0.278 29 G C -2.187 172.695 174.900 -0.031 0.000 1.212 29 G CA -0.870 44.219 45.100 -0.019 0.000 0.939 29 G HN -0.092 nan 8.290 nan 0.000 0.513 30 P HA 0.233 nan 4.420 nan 0.000 0.274 30 P C -0.329 176.938 177.300 -0.055 0.000 1.256 30 P CA -0.395 62.680 63.100 -0.042 0.000 0.795 30 P CB 0.953 32.634 31.700 -0.032 0.000 1.038 31 V N 1.529 121.394 119.914 -0.083 0.000 2.530 31 V HA 0.082 4.202 4.120 -0.001 0.000 0.282 31 V C 0.719 176.764 176.094 -0.082 0.000 1.048 31 V CA -0.284 61.943 62.300 -0.121 0.000 0.997 31 V CB 0.428 32.119 31.823 -0.220 0.000 0.987 31 V HN 0.324 nan 8.190 nan 0.000 0.477 32 L N 4.113 125.298 121.223 -0.063 0.000 2.334 32 L HA 0.294 4.633 4.340 -0.001 0.000 0.277 32 L C 0.897 177.762 176.870 -0.008 0.000 1.075 32 L CA 0.058 54.886 54.840 -0.020 0.000 0.804 32 L CB 1.116 43.180 42.059 0.008 0.000 1.174 32 L HN 0.580 nan 8.230 nan 0.000 0.438 33 L N 2.209 123.443 121.223 0.018 0.000 2.265 33 L HA -0.163 4.177 4.340 -0.001 0.000 0.215 33 L C 2.113 179.025 176.870 0.068 0.000 1.117 33 L CA 1.463 56.330 54.840 0.046 0.000 0.782 33 L CB -0.623 41.461 42.059 0.043 0.000 0.914 33 L HN 0.887 nan 8.230 nan 0.000 0.441 34 Q N -1.707 118.132 119.800 0.065 0.000 2.466 34 Q HA 0.030 4.370 4.340 -0.001 0.000 0.210 34 Q C 0.358 176.427 176.000 0.114 0.000 0.961 34 Q CA 0.318 56.176 55.803 0.091 0.000 0.953 34 Q CB -0.364 28.429 28.738 0.092 0.000 1.011 34 Q HN 0.382 nan 8.270 nan 0.000 0.516 35 S N 2.136 117.894 115.700 0.096 0.000 3.900 35 S HA 0.023 4.493 4.470 -0.001 0.000 0.248 35 S C 0.924 175.629 174.600 0.174 0.000 1.310 35 S CA 0.263 58.523 58.200 0.101 0.000 0.915 35 S CB 0.365 63.574 63.200 0.014 0.000 1.588 35 S HN 0.556 nan 8.310 nan 0.000 0.472 36 T N -0.977 113.671 114.554 0.157 0.000 2.978 36 T HA -0.068 4.282 4.350 -0.001 0.000 0.262 36 T C 1.518 176.332 174.700 0.190 0.000 1.063 36 T CA -0.055 62.141 62.100 0.160 0.000 1.140 36 T CB -0.283 68.678 68.868 0.155 0.000 0.886 36 T HN 0.791 nan 8.240 nan 0.000 0.470 37 W N 1.163 122.458 121.300 -0.009 0.000 2.381 37 W HA -0.141 4.518 4.660 -0.001 0.000 0.301 37 W C 1.785 178.294 176.519 -0.016 0.000 1.205 37 W CA 0.553 57.870 57.345 -0.047 0.000 1.285 37 W CB -0.430 28.929 29.460 -0.168 0.000 1.133 37 W HN 0.268 nan 8.180 nan 0.000 0.521 38 F N 1.890 121.631 119.950 -0.349 0.000 2.091 38 F HA -0.279 4.248 4.527 -0.001 0.000 0.299 38 F C 2.194 177.796 175.800 -0.329 0.000 1.103 38 F CA 2.435 60.178 58.000 -0.430 0.000 1.228 38 F CB -0.886 37.974 39.000 -0.233 0.000 0.984 38 F HN -0.199 nan 8.300 nan 0.000 0.477 39 L N 0.190 121.263 121.223 -0.250 0.000 2.046 39 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 39 L C 2.605 179.288 176.870 -0.311 0.000 1.077 39 L CA 1.970 56.636 54.840 -0.291 0.000 0.747 39 L CB -0.901 41.152 42.059 -0.011 0.000 0.896 39 L HN 0.298 nan 8.230 nan 0.000 0.432 40 E N 0.679 120.758 120.200 -0.202 0.000 2.072 40 E HA -0.279 4.071 4.350 -0.001 0.000 0.191 40 E C 2.242 178.654 176.600 -0.314 0.000 0.985 40 E CA 1.271 57.605 56.400 -0.110 0.000 0.801 40 E CB 0.086 29.886 29.700 0.166 0.000 0.750 40 E HN 0.302 nan 8.360 nan 0.000 0.452 41 K N 0.182 120.129 120.400 -0.755 0.000 2.002 41 K HA -0.137 4.183 4.320 -0.001 0.000 0.209 41 K C 2.229 178.520 176.600 -0.515 0.000 1.048 41 K CA 1.089 56.838 56.287 -0.895 0.000 0.930 41 K CB -0.022 31.545 32.500 -1.556 0.000 0.714 41 K HN 0.175 nan 8.250 nan 0.000 0.438 42 L N 0.727 121.570 121.223 -0.634 0.000 2.093 42 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 42 L C 2.580 179.324 176.870 -0.211 0.000 1.085 42 L CA 1.744 56.319 54.840 -0.440 0.000 0.755 42 L CB -1.312 40.306 42.059 -0.734 0.000 0.904 42 L HN 0.312 nan 8.230 nan 0.000 0.435 43 A N -0.230 122.446 122.820 -0.240 0.000 1.972 43 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 43 A C 2.488 180.018 177.584 -0.089 0.000 1.169 43 A CA 1.580 53.540 52.037 -0.127 0.000 0.635 43 A CB -0.398 18.545 19.000 -0.095 0.000 0.810 43 A HN 0.397 nan 8.150 nan 0.000 0.446 44 A N -1.223 121.542 122.820 -0.092 0.000 1.929 44 A HA 0.055 4.375 4.320 -0.001 0.000 0.216 44 A C 1.991 179.541 177.584 -0.056 0.000 1.176 44 A CA 1.359 53.357 52.037 -0.065 0.000 0.628 44 A CB -0.669 18.301 19.000 -0.049 0.000 0.816 44 A HN 0.662 nan 8.150 nan 0.000 0.444 45 F N 1.552 121.393 119.950 -0.182 0.000 2.126 45 F HA -0.192 4.335 4.527 -0.001 0.000 0.299 45 F C 1.434 177.151 175.800 -0.137 0.000 1.096 45 F CA 2.063 59.966 58.000 -0.162 0.000 1.255 45 F CB -0.187 38.706 39.000 -0.180 0.000 0.997 45 F HN 0.227 nan 8.300 nan 0.000 0.479 46 D N 0.137 120.433 120.400 -0.173 0.000 2.309 46 D HA -0.101 4.538 4.640 -0.001 0.000 0.212 46 D C 1.470 177.623 176.300 -0.245 0.000 0.968 46 D CA 1.016 54.879 54.000 -0.228 0.000 0.882 46 D CB -0.206 40.545 40.800 -0.082 0.000 0.918 46 D HN 0.406 nan 8.370 nan 0.000 0.503 47 R N -0.012 120.355 120.500 -0.221 0.000 2.629 47 R HA 0.199 4.539 4.340 -0.001 0.000 0.386 47 R C 1.088 177.262 176.300 -0.211 0.000 1.071 47 R CA -0.108 55.885 56.100 -0.179 0.000 1.104 47 R CB 0.629 30.860 30.300 -0.116 0.000 1.370 47 R HN 0.108 nan 8.270 nan 0.000 0.574 48 E N 0.716 120.733 120.200 -0.304 0.000 2.208 48 E HA -0.033 4.316 4.350 -0.001 0.000 0.193 48 E C 0.251 176.676 176.600 -0.292 0.000 0.988 48 E CA 0.766 56.966 56.400 -0.333 0.000 0.828 48 E CB 0.333 29.803 29.700 -0.383 0.000 0.763 48 E HN 0.074 nan 8.360 nan 0.000 0.478 49 R N 1.300 121.673 120.500 -0.211 0.000 2.349 49 R HA 0.347 4.686 4.340 -0.001 0.000 0.299 49 R C 0.423 176.701 176.300 -0.036 0.000 1.027 49 R CA -0.276 55.767 56.100 -0.095 0.000 0.958 49 R CB 0.742 30.986 30.300 -0.094 0.000 1.047 49 R HN 0.154 nan 8.270 nan 0.000 0.468 50 I N -0.715 119.892 120.570 0.062 0.000 2.863 50 I HA 0.592 4.762 4.170 -0.001 0.000 0.311 50 I C -2.169 173.944 176.117 -0.007 0.000 1.026 50 I CA -2.955 58.355 61.300 0.016 0.000 1.077 50 I CB 1.609 39.647 38.000 0.063 0.000 1.262 50 I HN 0.243 nan 8.210 nan 0.000 0.461 51 P HA 0.060 nan 4.420 nan 0.000 0.265 51 P C -0.908 176.395 177.300 0.006 0.000 1.193 51 P CA -0.036 63.052 63.100 -0.020 0.000 0.765 51 P CB 0.392 32.072 31.700 -0.033 0.000 0.823 52 E N 2.821 123.040 120.200 0.032 0.000 2.369 52 E HA 0.180 4.530 4.350 -0.001 0.000 0.255 52 E C -0.477 176.147 176.600 0.040 0.000 1.172 52 E CA -0.852 55.571 56.400 0.039 0.000 0.932 52 E CB 0.567 30.296 29.700 0.049 0.000 1.040 52 E HN 0.256 nan 8.360 nan 0.000 0.454 53 R N 0.632 121.157 120.500 0.042 0.000 2.585 53 R HA -0.038 4.301 4.340 -0.001 0.000 0.275 53 R C 1.017 177.349 176.300 0.053 0.000 1.018 53 R CA 0.081 56.209 56.100 0.047 0.000 1.072 53 R CB 0.623 30.962 30.300 0.065 0.000 0.953 53 R HN 0.539 nan 8.270 nan 0.000 0.419 54 V N 4.165 124.104 119.914 0.041 0.000 2.594 54 V HA -0.110 4.010 4.120 -0.001 0.000 0.253 54 V C 0.554 176.674 176.094 0.044 0.000 1.069 54 V CA 1.689 64.008 62.300 0.032 0.000 1.082 54 V CB 0.208 32.039 31.823 0.014 0.000 0.680 54 V HN 0.540 nan 8.190 nan 0.000 0.469 55 V N -4.108 115.868 119.914 0.103 0.000 3.078 55 V HA 0.587 4.707 4.120 -0.001 0.000 0.311 55 V C 0.211 176.464 176.094 0.265 0.000 1.138 55 V CA -0.645 61.755 62.300 0.167 0.000 1.007 55 V CB 1.457 33.471 31.823 0.318 0.000 1.045 55 V HN 0.491 nan 8.190 nan 0.000 0.432 56 H N 0.458 119.576 119.070 0.080 0.000 2.839 56 H HA -0.218 4.338 4.556 -0.001 0.000 0.298 56 H C 1.489 176.856 175.328 0.066 0.000 1.224 56 H CA 0.697 56.794 56.048 0.081 0.000 1.144 56 H CB -1.180 28.621 29.762 0.065 0.000 1.372 56 H HN 1.176 nan 8.280 nan 0.000 0.408 57 A N 0.466 123.368 122.820 0.136 0.000 1.969 57 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 57 A C 1.489 179.153 177.584 0.134 0.000 1.169 57 A CA 1.408 53.512 52.037 0.112 0.000 0.635 57 A CB 0.077 19.122 19.000 0.074 0.000 0.810 57 A HN 0.225 nan 8.150 nan 0.000 0.445 58 K N -0.094 120.390 120.400 0.139 0.000 2.234 58 K HA 0.537 4.857 4.320 -0.001 0.000 0.277 58 K C -0.022 176.709 176.600 0.219 0.000 1.038 58 K CA 0.624 57.011 56.287 0.167 0.000 0.888 58 K CB 0.800 33.385 32.500 0.141 0.000 1.091 58 K HN 0.357 nan 8.250 nan 0.000 0.467 59 G N 0.774 109.731 108.800 0.262 0.000 2.554 59 G HA2 0.531 4.491 3.960 -0.001 0.000 0.306 59 G HA3 0.531 4.491 3.960 -0.001 0.000 0.306 59 G C -1.552 173.556 174.900 0.346 0.000 1.320 59 G CA -0.785 44.473 45.100 0.263 0.000 0.800 59 G HN 0.482 nan 8.290 nan 0.000 0.481 60 S N -1.628 114.208 115.700 0.227 0.000 2.536 60 S HA 0.846 5.316 4.470 -0.001 0.000 0.271 60 S C -0.150 174.454 174.600 0.007 0.000 1.134 60 S CA -0.144 58.232 58.200 0.293 0.000 0.897 60 S CB 1.888 65.383 63.200 0.492 0.000 1.094 60 S HN 1.506 nan 8.310 nan 0.000 0.473 61 G N 0.287 109.097 108.800 0.017 0.000 2.605 61 G HA2 0.887 4.847 3.960 -0.001 0.000 0.296 61 G HA3 0.887 4.847 3.960 -0.001 0.000 0.296 61 G C -1.445 173.351 174.900 -0.173 0.000 1.304 61 G CA -0.626 44.289 45.100 -0.309 0.000 0.941 61 G HN 1.062 nan 8.290 nan 0.000 0.475 62 A N -0.436 122.081 122.820 -0.504 0.000 2.604 62 A HA 0.757 5.077 4.320 -0.001 0.000 0.295 62 A C -1.809 175.577 177.584 -0.332 0.000 1.067 62 A CA -0.734 51.180 52.037 -0.206 0.000 0.683 62 A CB 0.866 19.840 19.000 -0.043 0.000 1.281 62 A HN 0.656 nan 8.150 nan 0.000 0.407 63 Y N 0.173 120.491 120.300 0.030 0.000 2.403 63 Y HA 0.697 5.247 4.550 -0.001 0.000 0.323 63 Y C 1.196 177.027 175.900 -0.115 0.000 1.226 63 Y CA 0.799 58.920 58.100 0.035 0.000 1.235 63 Y CB 1.958 40.489 38.460 0.119 0.000 1.248 63 Y HN 1.125 nan 8.280 nan 0.000 0.489 64 G N -0.516 108.316 108.800 0.053 0.000 2.561 64 G HA2 0.559 4.518 3.960 -0.001 0.000 0.310 64 G HA3 0.559 4.518 3.960 -0.001 0.000 0.310 64 G C -1.660 173.248 174.900 0.014 0.000 1.292 64 G CA -0.941 44.119 45.100 -0.067 0.000 0.811 64 G HN 0.414 nan 8.290 nan 0.000 0.482 65 T N 0.345 114.911 114.554 0.021 0.000 2.921 65 T HA 0.525 4.874 4.350 -0.001 0.000 0.297 65 T C -1.597 173.225 174.700 0.203 0.000 1.013 65 T CA -0.232 61.937 62.100 0.116 0.000 0.990 65 T CB 1.735 70.639 68.868 0.060 0.000 1.023 65 T HN 0.582 nan 8.240 nan 0.000 0.447 66 F N 2.697 122.762 119.950 0.190 0.000 2.420 66 F HA 0.647 5.173 4.527 -0.001 0.000 0.342 66 F C -0.285 175.632 175.800 0.195 0.000 1.113 66 F CA -0.272 57.881 58.000 0.256 0.000 1.059 66 F CB 1.282 40.517 39.000 0.393 0.000 1.128 66 F HN 0.438 nan 8.300 nan 0.000 0.475 67 T N 5.887 119.974 114.554 -0.778 0.000 2.840 67 T HA 0.370 4.720 4.350 -0.001 0.000 0.287 67 T C -0.779 173.434 174.700 -0.810 0.000 0.991 67 T CA -0.590 61.183 62.100 -0.546 0.000 0.964 67 T CB 1.322 70.059 68.868 -0.218 0.000 0.954 67 T HN 0.407 nan 8.240 nan 0.000 0.438 68 V N 4.233 123.881 119.914 -0.443 0.000 2.540 68 V HA 0.141 4.260 4.120 -0.001 0.000 0.297 68 V C 1.692 177.738 176.094 -0.081 0.000 1.024 68 V CA 0.612 62.835 62.300 -0.128 0.000 1.105 68 V CB 0.541 32.440 31.823 0.127 0.000 0.938 68 V HN 1.172 nan 8.190 nan 0.000 0.482 69 T N 0.838 115.367 114.554 -0.041 0.000 2.971 69 T HA 0.284 4.634 4.350 -0.001 0.000 0.252 69 T C 0.465 175.167 174.700 0.005 0.000 1.022 69 T CA -0.193 61.896 62.100 -0.018 0.000 0.980 69 T CB 0.498 69.357 68.868 -0.015 0.000 1.044 69 T HN 0.455 nan 8.240 nan 0.000 0.501 70 K N 1.559 121.969 120.400 0.017 0.000 2.482 70 K HA 0.499 4.818 4.320 -0.001 0.000 0.257 70 K C -1.839 174.767 176.600 0.011 0.000 0.969 70 K CA -0.596 55.697 56.287 0.009 0.000 0.842 70 K CB 2.229 34.729 32.500 -0.000 0.000 1.359 70 K HN 0.083 nan 8.250 nan 0.000 0.441 71 D N 1.757 122.155 120.400 -0.003 0.000 2.295 71 D HA 0.235 4.874 4.640 -0.001 0.000 0.248 71 D C 0.543 176.818 176.300 -0.042 0.000 1.154 71 D CA -0.367 53.626 54.000 -0.013 0.000 0.857 71 D CB 0.369 41.154 40.800 -0.023 0.000 1.117 71 D HN 0.537 nan 8.370 nan 0.000 0.468 72 I N 0.761 121.303 120.570 -0.046 0.000 3.947 72 I HA 0.188 4.358 4.170 -0.001 0.000 0.327 72 I C 1.241 177.304 176.117 -0.089 0.000 1.519 72 I CA -0.395 60.869 61.300 -0.059 0.000 1.122 72 I CB 0.209 38.177 38.000 -0.053 0.000 1.146 72 I HN 0.272 nan 8.210 nan 0.000 0.442 73 T N -0.611 113.897 114.554 -0.077 0.000 2.977 73 T HA -0.188 4.161 4.350 -0.001 0.000 0.271 73 T C 1.723 176.330 174.700 -0.154 0.000 1.105 73 T CA 1.628 63.691 62.100 -0.063 0.000 1.116 73 T CB -0.460 68.393 68.868 -0.025 0.000 0.878 73 T HN 0.718 nan 8.240 nan 0.000 0.509 74 K N 0.311 120.514 120.400 -0.329 0.000 2.280 74 K HA -0.147 4.173 4.320 -0.001 0.000 0.202 74 K C 1.465 177.713 176.600 -0.586 0.000 1.047 74 K CA 1.375 57.374 56.287 -0.480 0.000 0.942 74 K CB -0.536 31.545 32.500 -0.698 0.000 0.739 74 K HN 0.562 nan 8.250 nan 0.000 0.457 75 Y N 0.496 120.605 120.300 -0.319 0.000 2.524 75 Y HA 0.155 4.705 4.550 -0.001 0.000 0.270 75 Y C 0.917 176.741 175.900 -0.127 0.000 1.094 75 Y CA -0.104 57.704 58.100 -0.487 0.000 1.276 75 Y CB 1.130 39.236 38.460 -0.589 0.000 1.130 75 Y HN 0.001 nan 8.280 nan 0.000 0.536 76 T N 0.367 114.964 114.554 0.072 0.000 2.993 76 T HA 0.229 4.579 4.350 -0.001 0.000 0.312 76 T C -0.236 174.511 174.700 0.079 0.000 1.115 76 T CA -0.895 61.265 62.100 0.100 0.000 1.027 76 T CB 1.247 70.200 68.868 0.142 0.000 1.116 76 T HN 0.311 nan 8.240 nan 0.000 0.464 77 K N 2.699 123.132 120.400 0.055 0.000 2.437 77 K HA 0.607 4.927 4.320 -0.001 0.000 0.198 77 K C 0.739 177.347 176.600 0.014 0.000 1.024 77 K CA -0.384 55.923 56.287 0.033 0.000 1.148 77 K CB 0.306 32.816 32.500 0.017 0.000 0.860 77 K HN 0.500 nan 8.250 nan 0.000 0.515 78 A N 2.122 124.950 122.820 0.013 0.000 2.546 78 A HA 0.029 4.348 4.320 -0.001 0.000 0.243 78 A C 0.839 178.367 177.584 -0.095 0.000 1.063 78 A CA -0.291 51.687 52.037 -0.099 0.000 0.757 78 A CB 0.392 19.246 19.000 -0.244 0.000 0.991 78 A HN 0.185 nan 8.150 nan 0.000 0.503 79 K N 2.368 122.700 120.400 -0.113 0.000 2.097 79 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 79 K C 1.727 178.278 176.600 -0.081 0.000 1.049 79 K CA 1.425 57.676 56.287 -0.060 0.000 0.933 79 K CB -0.495 31.985 32.500 -0.033 0.000 0.717 79 K HN 0.860 nan 8.250 nan 0.000 0.442 80 I N 0.315 120.750 120.570 -0.224 0.000 2.300 80 I HA -0.285 3.885 4.170 -0.001 0.000 0.252 80 I C 0.814 176.854 176.117 -0.127 0.000 1.119 80 I CA 1.507 62.642 61.300 -0.276 0.000 1.384 80 I CB 0.072 37.733 38.000 -0.564 0.000 1.062 80 I HN -0.044 nan 8.210 nan 0.000 0.426 81 F N 0.054 120.040 119.950 0.060 0.000 2.664 81 F HA 0.153 4.679 4.527 -0.001 0.000 0.303 81 F C 2.400 178.234 175.800 0.058 0.000 1.092 81 F CA 0.325 58.378 58.000 0.090 0.000 1.305 81 F CB -0.685 38.343 39.000 0.046 0.000 1.054 81 F HN 0.095 nan 8.300 nan 0.000 0.565 82 S N -0.514 115.285 115.700 0.166 0.000 2.522 82 S HA -0.011 4.459 4.470 -0.001 0.000 0.227 82 S C 0.698 175.348 174.600 0.083 0.000 0.986 82 S CA 0.080 58.342 58.200 0.103 0.000 0.929 82 S CB -0.090 63.145 63.200 0.057 0.000 0.769 82 S HN 0.372 nan 8.310 nan 0.000 0.529 83 K N 0.682 121.141 120.400 0.098 0.000 2.525 83 K HA 0.473 4.793 4.320 -0.001 0.000 0.254 83 K C -1.603 175.041 176.600 0.074 0.000 0.934 83 K CA -0.751 55.577 56.287 0.068 0.000 0.802 83 K CB 2.343 34.874 32.500 0.052 0.000 1.295 83 K HN 0.007 nan 8.250 nan 0.000 0.433 84 V N 3.249 123.193 119.914 0.051 0.000 2.555 84 V HA 0.336 4.456 4.120 -0.001 0.000 0.286 84 V C 1.316 177.425 176.094 0.025 0.000 1.044 84 V CA 1.393 63.716 62.300 0.039 0.000 1.026 84 V CB 0.583 32.420 31.823 0.024 0.000 0.981 84 V HN 1.153 nan 8.190 nan 0.000 0.480 85 G N 3.977 112.784 108.800 0.012 0.000 2.232 85 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.226 85 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.226 85 G C 0.417 175.323 174.900 0.011 0.000 0.996 85 G CA 0.202 45.304 45.100 0.003 0.000 0.626 85 G HN 0.730 nan 8.290 nan 0.000 0.509 86 K N 1.566 121.987 120.400 0.036 0.000 2.412 86 K HA 0.415 4.734 4.320 -0.001 0.000 0.281 86 K C 0.076 176.713 176.600 0.061 0.000 1.027 86 K CA 0.165 56.487 56.287 0.059 0.000 0.989 86 K CB 0.178 32.732 32.500 0.090 0.000 0.935 86 K HN 0.276 nan 8.250 nan 0.000 0.475 87 K N 2.640 123.083 120.400 0.072 0.000 2.221 87 K HA 0.296 4.615 4.320 -0.001 0.000 0.258 87 K C -1.013 175.685 176.600 0.163 0.000 0.944 87 K CA -0.769 55.575 56.287 0.094 0.000 0.823 87 K CB 2.154 34.689 32.500 0.059 0.000 1.113 87 K HN 0.492 nan 8.250 nan 0.000 0.431 88 T N 1.945 116.656 114.554 0.263 0.000 2.881 88 T HA 0.175 4.525 4.350 -0.001 0.000 0.290 88 T C -0.716 174.182 174.700 0.330 0.000 1.000 88 T CA -0.886 61.395 62.100 0.301 0.000 0.978 88 T CB 1.434 70.522 68.868 0.367 0.000 0.997 88 T HN 0.348 nan 8.240 nan 0.000 0.443 89 E N 1.545 121.922 120.200 0.294 0.000 2.383 89 E HA 0.363 4.713 4.350 -0.001 0.000 0.264 89 E C 0.182 177.039 176.600 0.428 0.000 1.050 89 E CA -0.182 56.413 56.400 0.325 0.000 0.896 89 E CB 0.761 30.619 29.700 0.263 0.000 0.982 89 E HN 0.842 nan 8.360 nan 0.000 0.424 90 C N 0.904 120.392 119.300 0.314 0.000 3.154 90 C HA 0.805 5.265 4.460 -0.001 0.000 0.312 90 C C -0.922 174.163 174.990 0.158 0.000 1.349 90 C CA -1.151 57.905 59.018 0.063 0.000 1.518 90 C CB 0.862 28.504 27.740 -0.163 0.000 1.934 90 C HN 0.652 nan 8.230 nan 0.000 0.462 91 F N 1.874 121.709 119.950 -0.191 0.000 2.562 91 F HA 0.791 5.317 4.527 -0.001 0.000 0.319 91 F C -1.740 174.008 175.800 -0.088 0.000 1.154 91 F CA -1.199 56.652 58.000 -0.248 0.000 0.931 91 F CB 1.140 39.927 39.000 -0.355 0.000 1.198 91 F HN 0.632 nan 8.300 nan 0.000 0.444 92 F N 5.047 124.210 119.950 -1.313 0.000 2.480 92 F HA 0.646 5.173 4.527 -0.001 0.000 0.329 92 F C -0.158 174.653 175.800 -1.649 0.000 1.091 92 F CA -1.097 56.081 58.000 -1.370 0.000 0.972 92 F CB 1.962 40.105 39.000 -1.428 0.000 1.150 92 F HN 0.453 nan 8.300 nan 0.000 0.467 93 R N 2.725 122.470 120.500 -1.258 0.000 2.561 93 R HA 0.619 4.959 4.340 -0.001 0.000 0.297 93 R C -1.905 173.734 176.300 -1.102 0.000 0.969 93 R CA -0.415 55.103 56.100 -0.971 0.000 0.879 93 R CB 1.207 31.252 30.300 -0.425 0.000 1.178 93 R HN 0.529 nan 8.270 nan 0.000 0.445 94 F N 1.803 121.314 119.950 -0.732 0.000 2.458 94 F HA 0.566 5.093 4.527 -0.001 0.000 0.330 94 F C 0.355 175.769 175.800 -0.643 0.000 1.082 94 F CA -0.453 56.983 58.000 -0.939 0.000 0.995 94 F CB 2.304 40.236 39.000 -1.780 0.000 1.170 94 F HN 0.627 nan 8.300 nan 0.000 0.478 95 S N -0.991 114.642 115.700 -0.113 0.000 2.611 95 S HA 0.606 5.076 4.470 -0.001 0.000 0.268 95 S C -0.610 174.163 174.600 0.287 0.000 1.156 95 S CA -0.910 57.385 58.200 0.159 0.000 0.817 95 S CB 1.302 64.623 63.200 0.202 0.000 1.122 95 S HN 0.716 nan 8.310 nan 0.000 0.466 96 T N -1.295 113.407 114.554 0.246 0.000 2.865 96 T HA 0.673 5.023 4.350 -0.001 0.000 0.302 96 T C 0.892 175.541 174.700 -0.085 0.000 1.078 96 T CA -0.008 62.176 62.100 0.140 0.000 0.942 96 T CB 0.153 69.103 68.868 0.137 0.000 1.387 96 T HN 0.655 nan 8.240 nan 0.000 0.557 97 V N -0.352 119.478 119.914 -0.141 0.000 2.950 97 V HA 0.358 4.478 4.120 -0.001 0.000 0.231 97 V C 2.714 178.718 176.094 -0.151 0.000 1.205 97 V CA 0.702 62.800 62.300 -0.336 0.000 1.239 97 V CB -0.823 30.898 31.823 -0.170 0.000 1.050 97 V HN 1.002 nan 8.190 nan 0.000 0.498 98 A N 0.428 123.188 122.820 -0.099 0.000 1.984 98 A HA 0.413 4.732 4.320 -0.001 0.000 0.214 98 A C 1.521 179.051 177.584 -0.089 0.000 1.173 98 A CA 0.942 52.899 52.037 -0.134 0.000 0.673 98 A CB -0.681 18.213 19.000 -0.176 0.000 0.830 98 A HN 0.544 nan 8.150 nan 0.000 0.453 99 G N 0.166 108.939 108.800 -0.045 0.000 2.503 99 G HA2 0.456 4.416 3.960 -0.001 0.000 0.257 99 G HA3 0.456 4.416 3.960 -0.001 0.000 0.257 99 G C -0.309 174.588 174.900 -0.004 0.000 1.214 99 G CA -0.304 44.781 45.100 -0.024 0.000 0.839 99 G HN 0.410 nan 8.290 nan 0.000 0.559 100 E N 0.014 120.210 120.200 -0.006 0.000 2.622 100 E HA 0.299 4.648 4.350 -0.001 0.000 0.255 100 E C 0.765 177.386 176.600 0.034 0.000 1.313 100 E CA -0.387 56.019 56.400 0.010 0.000 1.011 100 E CB 0.546 30.243 29.700 -0.005 0.000 1.173 100 E HN 0.411 nan 8.360 nan 0.000 0.601 101 R N -0.006 120.520 120.500 0.045 0.000 2.697 101 R HA 0.156 4.496 4.340 -0.001 0.000 0.265 101 R C 1.001 177.323 176.300 0.036 0.000 1.009 101 R CA 1.254 57.389 56.100 0.059 0.000 1.099 101 R CB -0.112 30.225 30.300 0.062 0.000 0.965 101 R HN 0.825 nan 8.270 nan 0.000 0.428 102 G N 0.935 109.756 108.800 0.034 0.000 2.267 102 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.257 102 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.257 102 G C 0.243 175.154 174.900 0.018 0.000 0.998 102 G CA 0.432 45.543 45.100 0.019 0.000 0.620 102 G HN 0.777 nan 8.290 nan 0.000 0.529 103 S N 0.592 116.305 115.700 0.023 0.000 2.580 103 S HA 0.638 5.108 4.470 -0.001 0.000 0.266 103 S C 0.763 175.381 174.600 0.031 0.000 1.354 103 S CA 0.575 58.787 58.200 0.020 0.000 1.008 103 S CB 1.461 64.671 63.200 0.017 0.000 0.898 103 S HN 1.977 nan 8.310 nan 0.000 0.555 104 A N 1.033 123.868 122.820 0.026 0.000 2.388 104 A HA 0.323 4.642 4.320 -0.001 0.000 0.257 104 A C 0.825 178.437 177.584 0.045 0.000 1.095 104 A CA -0.521 51.533 52.037 0.029 0.000 0.791 104 A CB -0.155 18.856 19.000 0.018 0.000 1.029 104 A HN 0.887 nan 8.150 nan 0.000 0.489 105 D N 1.780 122.204 120.400 0.040 0.000 2.117 105 D HA -0.037 4.603 4.640 -0.001 0.000 0.198 105 D C 1.234 177.545 176.300 0.018 0.000 0.982 105 D CA 2.052 56.073 54.000 0.034 0.000 0.828 105 D CB -0.138 40.647 40.800 -0.024 0.000 0.967 105 D HN 0.629 nan 8.370 nan 0.000 0.464 106 A N 1.161 123.986 122.820 0.008 0.000 3.126 106 A HA 0.441 4.761 4.320 -0.001 0.000 0.268 106 A C 0.276 177.883 177.584 0.038 0.000 1.605 106 A CA -0.399 51.645 52.037 0.011 0.000 1.305 106 A CB -0.592 18.409 19.000 0.000 0.000 1.160 106 A HN 0.043 nan 8.150 nan 0.000 0.609 107 V N -1.617 118.333 119.914 0.060 0.000 3.113 107 V HA 0.664 4.784 4.120 -0.001 0.000 0.316 107 V C -0.011 176.146 176.094 0.105 0.000 1.125 107 V CA -1.469 60.875 62.300 0.074 0.000 1.026 107 V CB 1.523 33.385 31.823 0.065 0.000 1.080 107 V HN 0.598 nan 8.190 nan 0.000 0.444 108 R N 1.398 121.967 120.500 0.116 0.000 2.234 108 R HA 0.594 4.934 4.340 -0.001 0.000 0.324 108 R C -1.177 175.224 176.300 0.168 0.000 1.054 108 R CA 0.183 56.373 56.100 0.151 0.000 0.912 108 R CB 0.212 30.607 30.300 0.158 0.000 1.030 108 R HN 1.028 nan 8.270 nan 0.000 0.455 109 D N 3.531 124.055 120.400 0.207 0.000 2.912 109 D HA 0.215 4.854 4.640 -0.001 0.000 0.263 109 D C -2.874 173.597 176.300 0.284 0.000 1.152 109 D CA -1.097 53.041 54.000 0.231 0.000 0.728 109 D CB 1.770 42.669 40.800 0.164 0.000 1.337 109 D HN 0.224 nan 8.370 nan 0.000 0.435 110 P HA 0.348 nan 4.420 nan 0.000 0.272 110 P C -0.703 176.786 177.300 0.316 0.000 1.240 110 P CA -0.381 62.927 63.100 0.346 0.000 0.791 110 P CB 0.501 32.440 31.700 0.399 0.000 0.978 111 R N 0.803 121.516 120.500 0.354 0.000 2.494 111 R HA 0.512 4.852 4.340 -0.001 0.000 0.305 111 R C 0.385 176.902 176.300 0.363 0.000 0.959 111 R CA -0.723 55.593 56.100 0.361 0.000 0.864 111 R CB 1.299 31.851 30.300 0.421 0.000 1.159 111 R HN 0.621 nan 8.270 nan 0.000 0.446 112 G N 1.056 110.079 108.800 0.372 0.000 2.491 112 G HA2 0.219 4.179 3.960 -0.001 0.000 0.238 112 G HA3 0.219 4.179 3.960 -0.001 0.000 0.238 112 G C -0.829 174.115 174.900 0.072 0.000 1.277 112 G CA -0.001 45.235 45.100 0.226 0.000 0.851 112 G HN 0.466 nan 8.290 nan 0.000 0.573 113 F N 2.067 121.849 119.950 -0.281 0.000 2.708 113 F HA 0.554 5.081 4.527 -0.001 0.000 0.344 113 F C 0.410 175.679 175.800 -0.885 0.000 1.447 113 F CA -1.042 56.673 58.000 -0.476 0.000 1.140 113 F CB 0.545 39.354 39.000 -0.318 0.000 1.657 113 F HN 0.666 nan 8.300 nan 0.000 0.598 114 A N 3.916 126.129 122.820 -1.011 0.000 2.309 114 A HA 0.825 5.145 4.320 -0.001 0.000 0.298 114 A C -0.545 176.084 177.584 -1.592 0.000 1.165 114 A CA -0.288 50.929 52.037 -1.367 0.000 0.821 114 A CB 0.613 18.485 19.000 -1.881 0.000 1.102 114 A HN 0.577 nan 8.150 nan 0.000 0.500 115 M N 2.272 121.109 119.600 -1.272 0.000 2.267 115 M HA 0.375 4.855 4.480 -0.001 0.000 0.289 115 M C -0.572 175.307 176.300 -0.701 0.000 1.043 115 M CA -0.168 54.382 55.300 -1.250 0.000 0.928 115 M CB 2.472 34.118 32.600 -1.591 0.000 1.613 115 M HN 0.706 nan 8.290 nan 0.000 0.450 116 K N 3.163 123.236 120.400 -0.545 0.000 2.450 116 K HA 0.503 4.823 4.320 -0.001 0.000 0.257 116 K C -2.093 174.040 176.600 -0.779 0.000 0.953 116 K CA -0.412 55.562 56.287 -0.522 0.000 0.844 116 K CB 1.184 33.428 32.500 -0.427 0.000 1.103 116 K HN 0.624 nan 8.250 nan 0.000 0.429 117 Y N 3.182 123.274 120.300 -0.347 0.000 2.331 117 Y HA 0.247 4.797 4.550 -0.001 0.000 0.338 117 Y C -0.710 175.115 175.900 -0.125 0.000 0.976 117 Y CA -0.828 57.171 58.100 -0.169 0.000 1.137 117 Y CB 0.944 39.391 38.460 -0.022 0.000 1.172 117 Y HN 0.427 nan 8.280 nan 0.000 0.478 118 Y N 2.202 122.607 120.300 0.176 0.000 2.632 118 Y HA 0.171 4.721 4.550 -0.001 0.000 0.336 118 Y C 1.035 177.002 175.900 0.112 0.000 1.237 118 Y CA -0.975 57.188 58.100 0.105 0.000 1.595 118 Y CB -0.318 38.182 38.460 0.066 0.000 1.508 118 Y HN 0.541 nan 8.280 nan 0.000 0.480 119 T N -2.549 112.136 114.554 0.218 0.000 2.824 119 T HA 0.197 4.546 4.350 -0.001 0.000 0.277 119 T C 1.021 175.784 174.700 0.105 0.000 0.975 119 T CA -0.661 61.522 62.100 0.139 0.000 0.966 119 T CB 1.079 69.987 68.868 0.067 0.000 1.054 119 T HN 0.606 nan 8.240 nan 0.000 0.533 120 E N -0.159 120.083 120.200 0.069 0.000 2.347 120 E HA -0.015 4.334 4.350 -0.001 0.000 0.196 120 E C 1.062 177.692 176.600 0.049 0.000 1.008 120 E CA 0.695 57.129 56.400 0.057 0.000 0.852 120 E CB 0.128 29.853 29.700 0.042 0.000 0.783 120 E HN 0.702 nan 8.360 nan 0.000 0.505 121 E N 0.097 120.319 120.200 0.035 0.000 2.789 121 E HA 0.269 4.619 4.350 -0.001 0.000 0.208 121 E C -0.176 176.446 176.600 0.036 0.000 0.988 121 E CA -0.283 56.134 56.400 0.030 0.000 1.092 121 E CB 1.220 30.919 29.700 -0.002 0.000 1.066 121 E HN 0.196 nan 8.360 nan 0.000 0.465 122 G N 1.250 110.086 108.800 0.060 0.000 2.406 122 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.680 122 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.680 122 G C -1.122 173.833 174.900 0.092 0.000 1.338 122 G CA -1.176 43.964 45.100 0.067 0.000 0.941 122 G HN 0.043 nan 8.290 nan 0.000 0.633 123 N N -0.099 118.646 118.700 0.075 0.000 2.430 123 N HA 0.376 5.115 4.740 -0.001 0.000 0.265 123 N C -0.584 175.003 175.510 0.127 0.000 1.100 123 N CA -0.143 52.947 53.050 0.066 0.000 0.961 123 N CB 0.921 39.396 38.487 -0.019 0.000 1.075 123 N HN 0.595 nan 8.380 nan 0.000 0.478 124 W N 3.790 125.057 121.300 -0.055 0.000 2.308 124 W HA 0.293 4.953 4.660 -0.001 0.000 0.311 124 W C -1.021 175.476 176.519 -0.038 0.000 1.088 124 W CA -0.918 56.395 57.345 -0.053 0.000 1.309 124 W CB 0.269 29.678 29.460 -0.087 0.000 1.229 124 W HN 0.346 nan 8.180 nan 0.000 0.427 125 D N 6.034 126.385 120.400 -0.081 0.000 2.274 125 D HA 0.180 4.819 4.640 -0.001 0.000 0.239 125 D C -0.936 175.055 176.300 -0.515 0.000 1.104 125 D CA -0.321 53.522 54.000 -0.262 0.000 0.840 125 D CB 1.813 42.585 40.800 -0.046 0.000 1.100 125 D HN 0.332 nan 8.370 nan 0.000 0.477 126 L N 4.006 124.756 121.223 -0.790 0.000 2.313 126 L HA 0.255 4.595 4.340 -0.001 0.000 0.273 126 L C -0.978 175.524 176.870 -0.614 0.000 1.028 126 L CA -0.678 53.676 54.840 -0.809 0.000 0.871 126 L CB 1.317 42.681 42.059 -1.158 0.000 1.242 126 L HN 0.082 nan 8.230 nan 0.000 0.434 127 V N 5.882 125.538 119.914 -0.430 0.000 2.221 127 V HA 0.552 4.672 4.120 -0.001 0.000 0.258 127 V C 1.059 176.948 176.094 -0.342 0.000 1.179 127 V CA -0.077 61.953 62.300 -0.450 0.000 1.022 127 V CB 0.004 31.577 31.823 -0.416 0.000 1.228 127 V HN 0.818 nan 8.190 nan 0.000 0.487 128 G N 2.915 111.481 108.800 -0.390 0.000 2.537 128 G HA2 0.540 4.500 3.960 -0.001 0.000 0.297 128 G HA3 0.540 4.500 3.960 -0.001 0.000 0.297 128 G C -0.540 174.274 174.900 -0.144 0.000 1.310 128 G CA -0.495 44.456 45.100 -0.248 0.000 1.027 128 G HN 0.503 nan 8.290 nan 0.000 0.505 129 N N -1.148 117.521 118.700 -0.052 0.000 2.697 129 N HA 0.186 4.925 4.740 -0.001 0.000 0.272 129 N C 0.260 175.873 175.510 0.172 0.000 1.381 129 N CA -0.737 52.371 53.050 0.097 0.000 0.797 129 N CB 1.480 40.028 38.487 0.102 0.000 1.523 129 N HN 0.503 nan 8.380 nan 0.000 0.518 130 N N -1.031 117.853 118.700 0.308 0.000 2.421 130 N HA -0.016 4.723 4.740 -0.001 0.000 0.201 130 N C -0.397 175.414 175.510 0.501 0.000 1.198 130 N CA 0.146 53.469 53.050 0.455 0.000 0.838 130 N CB -0.027 38.772 38.487 0.520 0.000 1.011 130 N HN 0.406 nan 8.380 nan 0.000 0.463 131 T N -0.471 114.097 114.554 0.023 0.000 2.916 131 T HA 0.379 4.729 4.350 -0.001 0.000 0.305 131 T C -2.546 171.377 174.700 -1.295 0.000 1.119 131 T CA -1.705 59.772 62.100 -1.038 0.000 1.008 131 T CB 2.217 70.388 68.868 -1.163 0.000 1.129 131 T HN -0.171 nan 8.240 nan 0.000 0.480 132 P HA 0.154 nan 4.420 nan 0.000 0.241 132 P C 0.380 177.102 177.300 -0.963 0.000 1.191 132 P CA 0.326 62.576 63.100 -1.416 0.000 0.771 132 P CB -0.026 30.788 31.700 -1.476 0.000 0.929 133 V N -4.653 114.644 119.914 -1.029 0.000 3.158 133 V HA 0.705 4.824 4.120 -0.001 0.000 0.311 133 V C -0.801 174.977 176.094 -0.527 0.000 1.181 133 V CA -1.323 60.518 62.300 -0.765 0.000 1.054 133 V CB 2.185 33.426 31.823 -0.971 0.000 1.085 133 V HN -0.109 nan 8.190 nan 0.000 0.446 134 F N -0.768 118.846 119.950 -0.560 0.000 2.691 134 F HA 0.651 5.178 4.527 -0.001 0.000 0.334 134 F C 0.511 176.040 175.800 -0.452 0.000 1.107 134 F CA -0.954 56.755 58.000 -0.485 0.000 0.991 134 F CB 2.147 41.014 39.000 -0.221 0.000 1.400 134 F HN 0.482 nan 8.300 nan 0.000 0.503 135 F N 1.855 121.298 119.950 -0.844 0.000 2.456 135 F HA 0.152 4.679 4.527 -0.001 0.000 0.298 135 F C 0.459 176.103 175.800 -0.259 0.000 1.104 135 F CA 0.506 58.139 58.000 -0.612 0.000 1.435 135 F CB -0.078 38.345 39.000 -0.961 0.000 1.078 135 F HN 0.091 nan 8.300 nan 0.000 0.546 136 I N -2.168 118.482 120.570 0.132 0.000 3.074 136 I HA 0.500 4.669 4.170 -0.001 0.000 0.310 136 I C 0.437 176.616 176.117 0.104 0.000 1.153 136 I CA -1.088 60.297 61.300 0.143 0.000 0.993 136 I CB 2.374 40.546 38.000 0.286 0.000 1.237 136 I HN -0.047 nan 8.210 nan 0.000 0.443 137 R N 0.376 120.863 120.500 -0.021 0.000 2.549 137 R HA 0.394 4.733 4.340 -0.001 0.000 0.344 137 R C -0.850 175.453 176.300 0.004 0.000 0.979 137 R CA -0.317 55.724 56.100 -0.098 0.000 1.140 137 R CB 0.504 30.560 30.300 -0.406 0.000 1.377 137 R HN 0.712 nan 8.270 nan 0.000 0.541 138 D N 0.423 120.867 120.400 0.073 0.000 2.696 138 D HA 0.312 4.951 4.640 -0.001 0.000 0.251 138 D C 0.475 176.869 176.300 0.156 0.000 1.188 138 D CA -0.360 53.730 54.000 0.151 0.000 0.876 138 D CB 2.301 43.211 40.800 0.183 0.000 1.334 138 D HN 0.057 nan 8.370 nan 0.000 0.540 139 A N 4.232 127.130 122.820 0.131 0.000 2.024 139 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 139 A C 2.130 179.816 177.584 0.170 0.000 1.164 139 A CA 0.824 52.937 52.037 0.128 0.000 0.643 139 A CB -0.472 18.565 19.000 0.060 0.000 0.806 139 A HN 0.760 nan 8.150 nan 0.000 0.451 140 I N -1.092 119.564 120.570 0.143 0.000 2.567 140 I HA -0.197 3.973 4.170 -0.001 0.000 0.257 140 I C 1.382 177.588 176.117 0.149 0.000 1.184 140 I CA 1.184 62.560 61.300 0.128 0.000 1.451 140 I CB 0.048 38.103 38.000 0.092 0.000 1.089 140 I HN 0.113 nan 8.210 nan 0.000 0.441 141 K N 0.030 120.550 120.400 0.199 0.000 2.459 141 K HA -0.074 4.245 4.320 -0.001 0.000 0.193 141 K C 1.656 178.410 176.600 0.258 0.000 1.030 141 K CA 0.581 57.015 56.287 0.244 0.000 1.026 141 K CB -0.579 32.116 32.500 0.326 0.000 0.809 141 K HN 0.328 nan 8.250 nan 0.000 0.504 142 F N 2.832 122.849 119.950 0.111 0.000 2.095 142 F HA -0.163 4.364 4.527 -0.001 0.000 0.298 142 F C -0.887 174.894 175.800 -0.031 0.000 1.104 142 F CA 1.493 59.563 58.000 0.116 0.000 1.232 142 F CB -0.616 38.438 39.000 0.089 0.000 0.987 142 F HN 0.062 nan 8.300 nan 0.000 0.475 143 P HA -0.139 nan 4.420 nan 0.000 0.218 143 P C 0.999 177.864 177.300 -0.725 0.000 1.149 143 P CA 1.759 64.574 63.100 -0.475 0.000 0.817 143 P CB -0.074 31.421 31.700 -0.341 0.000 0.785 144 D N -1.214 118.935 120.400 -0.418 0.000 2.097 144 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 144 D C 1.836 177.704 176.300 -0.720 0.000 0.984 144 D CA 1.021 54.785 54.000 -0.392 0.000 0.826 144 D CB -0.853 39.907 40.800 -0.067 0.000 0.973 144 D HN 0.185 nan 8.370 nan 0.000 0.460 145 F N 1.534 120.880 119.950 -1.006 0.000 2.134 145 F HA -0.208 4.319 4.527 -0.001 0.000 0.299 145 F C 2.127 177.400 175.800 -0.878 0.000 1.097 145 F CA 1.059 58.254 58.000 -1.342 0.000 1.264 145 F CB 0.081 38.658 39.000 -0.706 0.000 1.001 145 F HN -0.176 nan 8.300 nan 0.000 0.479 146 I N 0.443 120.375 120.570 -1.063 0.000 2.315 146 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 146 I C 2.348 178.088 176.117 -0.629 0.000 1.117 146 I CA 1.532 62.242 61.300 -0.983 0.000 1.404 146 I CB -1.812 35.674 38.000 -0.856 0.000 1.071 146 I HN 0.328 nan 8.210 nan 0.000 0.419 147 H N 0.492 119.208 119.070 -0.590 0.000 2.319 147 H HA -0.185 4.371 4.556 -0.001 0.000 0.297 147 H C 2.299 177.333 175.328 -0.490 0.000 1.097 147 H CA 1.997 57.781 56.048 -0.440 0.000 1.285 147 H CB 0.053 29.621 29.762 -0.324 0.000 1.368 147 H HN 0.429 nan 8.280 nan 0.000 0.495 148 T N -0.945 113.306 114.554 -0.505 0.000 2.867 148 T HA -0.123 4.227 4.350 -0.001 0.000 0.268 148 T C 1.814 176.124 174.700 -0.650 0.000 1.057 148 T CA 0.759 62.530 62.100 -0.549 0.000 1.136 148 T CB 0.041 68.552 68.868 -0.596 0.000 0.874 148 T HN 0.240 nan 8.240 nan 0.000 0.466 149 Q N 0.893 120.198 119.800 -0.826 0.000 2.378 149 Q HA 0.212 4.551 4.340 -0.001 0.000 0.205 149 Q C 1.078 176.786 176.000 -0.487 0.000 0.954 149 Q CA 0.757 56.109 55.803 -0.752 0.000 0.901 149 Q CB 0.142 28.308 28.738 -0.953 0.000 0.981 149 Q HN 0.669 nan 8.270 nan 0.000 0.483 150 K N 0.084 120.235 120.400 -0.415 0.000 2.443 150 K HA 0.384 4.703 4.320 -0.001 0.000 0.284 150 K C 0.235 176.683 176.600 -0.253 0.000 0.992 150 K CA -0.762 55.349 56.287 -0.293 0.000 1.292 150 K CB 0.579 32.931 32.500 -0.247 0.000 1.705 150 K HN -0.151 nan 8.250 nan 0.000 0.778 151 R N 1.713 122.088 120.500 -0.207 0.000 2.457 151 R HA 0.088 4.427 4.340 -0.001 0.000 0.284 151 R C -0.394 175.801 176.300 -0.176 0.000 1.024 151 R CA -0.545 55.451 56.100 -0.173 0.000 1.025 151 R CB 0.651 30.868 30.300 -0.139 0.000 1.063 151 R HN 0.564 nan 8.270 nan 0.000 0.493 152 D N 3.768 124.080 120.400 -0.145 0.000 2.493 152 D HA -0.020 4.620 4.640 -0.001 0.000 0.240 152 D C -1.380 174.847 176.300 -0.122 0.000 1.142 152 D CA -1.218 52.706 54.000 -0.126 0.000 0.872 152 D CB 1.197 41.944 40.800 -0.088 0.000 1.173 152 D HN 0.265 nan 8.370 nan 0.000 0.467 153 P HA -0.120 nan 4.420 nan 0.000 0.226 153 P C 0.991 178.237 177.300 -0.091 0.000 1.153 153 P CA 0.950 63.971 63.100 -0.132 0.000 0.777 153 P CB 0.387 32.000 31.700 -0.145 0.000 0.794 154 Q N 0.253 120.010 119.800 -0.073 0.000 2.263 154 Q HA -0.041 4.299 4.340 -0.001 0.000 0.196 154 Q C 2.079 178.050 176.000 -0.049 0.000 0.965 154 Q CA 1.756 57.527 55.803 -0.053 0.000 0.851 154 Q CB -0.285 28.429 28.738 -0.041 0.000 0.948 154 Q HN 0.187 nan 8.270 nan 0.000 0.516 155 T N -1.914 112.611 114.554 -0.049 0.000 3.043 155 T HA -0.003 4.346 4.350 -0.001 0.000 0.263 155 T C 0.784 175.455 174.700 -0.049 0.000 1.094 155 T CA 0.898 62.974 62.100 -0.041 0.000 1.127 155 T CB -0.119 68.729 68.868 -0.034 0.000 0.905 155 T HN 0.531 nan 8.240 nan 0.000 0.490 156 N N 0.050 118.711 118.700 -0.066 0.000 2.741 156 N HA -0.120 4.620 4.740 -0.001 0.000 0.251 156 N C -0.911 174.556 175.510 -0.072 0.000 1.112 156 N CA 0.568 53.575 53.050 -0.072 0.000 0.750 156 N CB -2.028 36.423 38.487 -0.059 0.000 1.119 156 N HN 0.667 nan 8.380 nan 0.000 0.561 157 L N -0.283 120.897 121.223 -0.073 0.000 2.331 157 L HA 0.644 4.984 4.340 -0.001 0.000 0.275 157 L C -1.834 174.972 176.870 -0.106 0.000 1.022 157 L CA -2.114 52.681 54.840 -0.074 0.000 0.812 157 L CB 1.255 43.283 42.059 -0.051 0.000 1.257 157 L HN -0.129 nan 8.230 nan 0.000 0.435 158 P HA 0.006 nan 4.420 nan 0.000 0.268 158 P C -1.065 176.131 177.300 -0.174 0.000 1.208 158 P CA -0.039 62.947 63.100 -0.190 0.000 0.777 158 P CB 0.380 31.954 31.700 -0.211 0.000 0.875 159 N N 0.877 119.447 118.700 -0.216 0.000 2.533 159 N HA 0.109 4.849 4.740 -0.001 0.000 0.289 159 N C 0.281 175.712 175.510 -0.132 0.000 1.103 159 N CA -0.271 52.713 53.050 -0.110 0.000 0.877 159 N CB 0.368 38.808 38.487 -0.079 0.000 1.419 159 N HN 0.287 nan 8.380 nan 0.000 0.517 160 H N 0.436 119.506 119.070 0.000 0.000 2.421 160 H HA 0.005 4.561 4.556 -0.001 0.000 0.298 160 H C 0.046 175.505 175.328 0.218 0.000 1.087 160 H CA 1.247 57.374 56.048 0.131 0.000 1.330 160 H CB 0.270 30.192 29.762 0.266 0.000 1.388 160 H HN 0.569 nan 8.280 nan 0.000 0.526 164 W N 1.287 122.570 121.300 -0.029 0.000 2.576 164 W HA 0.059 4.718 4.660 -0.001 0.000 0.270 164 W C 2.020 178.615 176.519 0.127 0.000 1.255 164 W CA 1.290 58.732 57.345 0.162 0.000 1.314 164 W CB 0.032 29.623 29.460 0.220 0.000 1.101 164 W HN 0.389 nan 8.180 nan 0.000 0.595 165 D N 0.137 120.688 120.400 0.252 0.000 2.123 165 D HA -0.264 4.375 4.640 -0.001 0.000 0.196 165 D C 1.799 178.181 176.300 0.136 0.000 0.992 165 D CA 1.394 55.488 54.000 0.156 0.000 0.833 165 D CB -0.425 40.422 40.800 0.078 0.000 0.954 165 D HN 0.124 nan 8.370 nan 0.000 0.455 166 F N -0.444 119.485 119.950 -0.034 0.000 2.098 166 F HA -0.083 4.444 4.527 -0.001 0.000 0.294 166 F C 1.941 177.801 175.800 0.100 0.000 1.107 166 F CA 1.260 59.230 58.000 -0.049 0.000 1.234 166 F CB -0.311 38.570 39.000 -0.198 0.000 1.002 166 F HN 0.003 nan 8.300 nan 0.000 0.472 167 W N 1.041 122.396 121.300 0.091 0.000 2.363 167 W HA -0.159 4.500 4.660 -0.001 0.000 0.296 167 W C 3.025 179.573 176.519 0.047 0.000 1.212 167 W CA 1.701 59.061 57.345 0.025 0.000 1.260 167 W CB -1.758 27.724 29.460 0.036 0.000 1.131 167 W HN 0.263 nan 8.180 nan 0.000 0.530 168 S N -0.443 115.481 115.700 0.374 0.000 2.423 168 S HA -0.112 4.358 4.470 -0.001 0.000 0.231 168 S C 1.383 176.109 174.600 0.210 0.000 1.014 168 S CA 1.045 59.427 58.200 0.304 0.000 0.965 168 S CB -0.596 62.732 63.200 0.212 0.000 0.785 168 S HN 0.224 nan 8.310 nan 0.000 0.495 169 N N 0.684 119.403 118.700 0.031 0.000 2.336 169 N HA 0.177 4.917 4.740 -0.001 0.000 0.189 169 N C -0.605 174.772 175.510 -0.222 0.000 1.113 169 N CA 0.296 53.304 53.050 -0.070 0.000 0.858 169 N CB 1.049 39.480 38.487 -0.094 0.000 0.970 169 N HN 0.255 nan 8.380 nan 0.000 0.471 170 V N 2.988 122.724 119.914 -0.298 0.000 2.384 170 V HA 0.180 4.300 4.120 -0.001 0.000 0.257 170 V C -1.784 174.063 176.094 -0.411 0.000 0.969 170 V CA -0.931 61.123 62.300 -0.411 0.000 0.910 170 V CB 1.988 33.450 31.823 -0.601 0.000 1.150 170 V HN -0.060 nan 8.190 nan 0.000 0.481 171 P HA -0.144 nan 4.420 nan 0.000 0.225 171 P C 1.351 178.192 177.300 -0.765 0.000 1.148 171 P CA 0.955 63.560 63.100 -0.825 0.000 0.779 171 P CB 0.372 31.354 31.700 -1.197 0.000 0.780 172 E N 0.995 120.727 120.200 -0.779 0.000 2.333 172 E HA -0.129 4.220 4.350 -0.001 0.000 0.198 172 E C 1.523 177.994 176.600 -0.214 0.000 1.007 172 E CA 1.394 57.570 56.400 -0.374 0.000 0.845 172 E CB -1.068 28.487 29.700 -0.242 0.000 0.766 172 E HN 0.349 nan 8.360 nan 0.000 0.507 173 S N 0.708 116.285 115.700 -0.205 0.000 2.507 173 S HA -0.101 4.369 4.470 -0.001 0.000 0.235 173 S C 1.931 176.444 174.600 -0.145 0.000 0.988 173 S CA 0.574 58.701 58.200 -0.121 0.000 0.944 173 S CB -0.442 62.752 63.200 -0.011 0.000 0.762 173 S HN 0.207 nan 8.310 nan 0.000 0.526 174 L N 0.828 121.985 121.223 -0.109 0.000 2.043 174 L HA -0.085 4.255 4.340 -0.001 0.000 0.212 174 L C 2.280 179.225 176.870 0.125 0.000 1.075 174 L CA 1.817 56.668 54.840 0.019 0.000 0.752 174 L CB -1.187 40.916 42.059 0.073 0.000 0.891 174 L HN 0.352 nan 8.230 nan 0.000 0.432 175 Y N 0.149 120.414 120.300 -0.058 0.000 2.097 175 Y HA -0.295 4.255 4.550 -0.001 0.000 0.282 175 Y C 2.798 178.596 175.900 -0.170 0.000 1.152 175 Y CA 2.166 60.228 58.100 -0.064 0.000 1.136 175 Y CB -0.722 37.646 38.460 -0.154 0.000 0.975 175 Y HN 0.425 nan 8.280 nan 0.000 0.498 176 Q N -0.143 119.539 119.800 -0.197 0.000 2.167 176 Q HA -0.083 4.256 4.340 -0.001 0.000 0.202 176 Q C 2.155 177.931 176.000 -0.372 0.000 0.970 176 Q CA 1.616 57.079 55.803 -0.566 0.000 0.855 176 Q CB -0.633 27.334 28.738 -1.286 0.000 0.911 176 Q HN 0.338 nan 8.270 nan 0.000 0.438 177 V N 0.115 119.888 119.914 -0.234 0.000 2.392 177 V HA -0.284 3.835 4.120 -0.001 0.000 0.249 177 V C 2.067 178.264 176.094 0.171 0.000 1.059 177 V CA 2.214 64.437 62.300 -0.128 0.000 1.051 177 V CB -0.890 30.740 31.823 -0.322 0.000 0.658 177 V HN 0.457 nan 8.190 nan 0.000 0.455 178 T N -1.204 113.531 114.554 0.301 0.000 2.777 178 T HA -0.198 4.152 4.350 -0.001 0.000 0.266 178 T C 1.559 176.524 174.700 0.440 0.000 1.040 178 T CA 1.431 63.808 62.100 0.461 0.000 1.141 178 T CB -0.289 68.928 68.868 0.581 0.000 0.868 178 T HN 0.681 nan 8.240 nan 0.000 0.444 179 W N 2.231 123.605 121.300 0.122 0.000 2.355 179 W HA 0.040 4.699 4.660 -0.001 0.000 0.309 179 W C 1.196 177.761 176.519 0.076 0.000 1.206 179 W CA 0.554 57.919 57.345 0.034 0.000 1.284 179 W CB -0.748 28.550 29.460 -0.271 0.000 1.145 179 W HN -0.001 nan 8.180 nan 0.000 0.502 183 D N 0.750 121.005 120.400 -0.241 0.000 2.221 183 D HA -0.039 4.600 4.640 -0.001 0.000 0.204 183 D C 1.838 178.046 176.300 -0.153 0.000 0.982 183 D CA 0.951 54.747 54.000 -0.340 0.000 0.857 183 D CB -0.219 40.179 40.800 -0.670 0.000 0.934 183 D HN 0.350 nan 8.370 nan 0.000 0.475 184 R N 0.282 120.661 120.500 -0.203 0.000 2.193 184 R HA -0.042 4.297 4.340 -0.001 0.000 0.229 184 R C 2.222 178.549 176.300 0.046 0.000 1.110 184 R CA 0.894 56.899 56.100 -0.159 0.000 0.988 184 R CB -0.912 29.000 30.300 -0.646 0.000 0.871 184 R HN 0.219 nan 8.270 nan 0.000 0.458 185 G N 1.013 109.852 108.800 0.064 0.000 2.448 185 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.219 185 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.219 185 G C 0.828 175.831 174.900 0.172 0.000 1.127 185 G CA 0.361 45.558 45.100 0.162 0.000 0.766 185 G HN 0.262 nan 8.290 nan 0.000 0.552 186 I N 1.724 122.382 120.570 0.148 0.000 2.583 186 I HA 0.244 4.414 4.170 -0.001 0.000 0.276 186 I C -2.564 173.644 176.117 0.151 0.000 1.089 186 I CA -2.095 59.291 61.300 0.144 0.000 1.103 186 I CB 2.491 40.564 38.000 0.123 0.000 1.209 186 I HN -0.147 nan 8.210 nan 0.000 0.484 187 P HA 0.081 nan 4.420 nan 0.000 0.272 187 P C 0.506 177.860 177.300 0.090 0.000 1.230 187 P CA -0.332 62.865 63.100 0.162 0.000 0.788 187 P CB 1.447 33.277 31.700 0.217 0.000 0.949 188 K N 0.972 121.411 120.400 0.065 0.000 2.097 188 K HA -0.066 4.254 4.320 -0.001 0.000 0.206 188 K C 0.603 177.214 176.600 0.018 0.000 1.049 188 K CA 1.360 57.634 56.287 -0.022 0.000 0.933 188 K CB 0.026 32.414 32.500 -0.186 0.000 0.717 188 K HN 0.689 nan 8.250 nan 0.000 0.442 189 S N -2.936 112.830 115.700 0.110 0.000 2.636 189 S HA 0.181 4.651 4.470 -0.001 0.000 0.266 189 S C 0.397 175.024 174.600 0.045 0.000 1.147 189 S CA -0.944 57.263 58.200 0.012 0.000 0.815 189 S CB -0.266 63.007 63.200 0.121 0.000 1.119 189 S HN 0.092 nan 8.310 nan 0.000 0.470 190 F N 0.988 120.933 119.950 -0.008 0.000 2.333 190 F HA 0.009 4.535 4.527 -0.001 0.000 0.300 190 F C 2.568 178.278 175.800 -0.150 0.000 1.083 190 F CA 0.664 58.523 58.000 -0.235 0.000 1.395 190 F CB -0.122 38.549 39.000 -0.548 0.000 1.056 190 F HN 0.403 nan 8.300 nan 0.000 0.529 191 R N -0.747 119.792 120.500 0.065 0.000 2.276 191 R HA -0.039 4.301 4.340 -0.001 0.000 0.203 191 R C 0.211 176.287 176.300 -0.373 0.000 1.017 191 R CA 0.734 56.737 56.100 -0.160 0.000 1.010 191 R CB -0.311 29.795 30.300 -0.323 0.000 0.900 191 R HN 0.386 nan 8.270 nan 0.000 0.469 192 H N -0.123 119.011 119.070 0.107 0.000 2.467 192 H HA 0.234 4.789 4.556 -0.001 0.000 0.275 192 H C -0.029 175.408 175.328 0.182 0.000 1.131 192 H CA -0.355 55.747 56.048 0.090 0.000 0.989 192 H CB 0.298 30.086 29.762 0.044 0.000 1.696 192 H HN 0.090 nan 8.280 nan 0.000 0.574 193 M N -1.744 118.074 119.600 0.365 0.000 2.619 193 M HA 0.549 5.028 4.480 -0.001 0.000 0.297 193 M C -1.478 175.183 176.300 0.601 0.000 1.229 193 M CA -1.082 54.484 55.300 0.443 0.000 0.860 193 M CB 2.719 35.593 32.600 0.456 0.000 1.741 193 M HN -0.248 nan 8.290 nan 0.000 0.462 194 D N 0.624 121.315 120.400 0.484 0.000 2.387 194 D HA 0.766 5.405 4.640 -0.001 0.000 0.255 194 D C -0.432 175.831 176.300 -0.062 0.000 1.081 194 D CA 0.055 54.242 54.000 0.311 0.000 0.994 194 D CB 1.931 42.826 40.800 0.159 0.000 1.127 194 D HN 0.880 nan 8.370 nan 0.000 0.513 195 G N -0.608 107.706 108.800 -0.810 0.000 2.574 195 G HA2 0.659 4.619 3.960 -0.001 0.000 0.299 195 G HA3 0.659 4.619 3.960 -0.001 0.000 0.299 195 G C -1.597 172.648 174.900 -1.092 0.000 1.298 195 G CA -0.547 43.665 45.100 -1.480 0.000 0.952 195 G HN 0.263 nan 8.290 nan 0.000 0.477 196 F N -0.865 118.852 119.950 -0.388 0.000 2.619 196 F HA 0.495 5.022 4.527 -0.001 0.000 0.308 196 F C 1.192 176.889 175.800 -0.171 0.000 1.097 196 F CA -0.364 57.507 58.000 -0.216 0.000 0.953 196 F CB 2.305 41.102 39.000 -0.338 0.000 1.287 196 F HN 0.636 nan 8.300 nan 0.000 0.446 197 G N 0.211 109.109 108.800 0.164 0.000 2.471 197 G HA2 0.072 4.032 3.960 -0.001 0.000 0.219 197 G HA3 0.072 4.032 3.960 -0.001 0.000 0.219 197 G C 0.947 175.916 174.900 0.115 0.000 1.125 197 G CA 1.046 46.277 45.100 0.218 0.000 0.775 197 G HN 0.742 nan 8.290 nan 0.000 0.548 198 S N -0.936 114.725 115.700 -0.066 0.000 1.694 198 S HA -0.249 4.221 4.470 -0.001 0.000 0.236 198 S C 0.847 175.241 174.600 -0.344 0.000 0.821 198 S CA 1.409 59.408 58.200 -0.335 0.000 1.530 198 S CB -1.269 61.639 63.200 -0.488 0.000 1.703 198 S HN 0.688 nan 8.310 nan 0.000 0.517 199 H N 2.490 121.502 119.070 -0.097 0.000 2.771 199 H HA 0.290 4.845 4.556 -0.001 0.000 0.364 199 H C 0.528 175.708 175.328 -0.246 0.000 1.133 199 H CA 0.855 56.761 56.048 -0.237 0.000 1.423 199 H CB -0.006 29.473 29.762 -0.471 0.000 1.425 199 H HN 0.389 nan 8.280 nan 0.000 0.606 200 T N 3.768 118.253 114.554 -0.115 0.000 2.870 200 T HA 0.178 4.527 4.350 -0.001 0.000 0.300 200 T C 0.252 174.895 174.700 -0.095 0.000 0.989 200 T CA 0.248 62.319 62.100 -0.049 0.000 1.139 200 T CB -0.169 68.763 68.868 0.107 0.000 0.920 200 T HN 0.225 nan 8.240 nan 0.000 0.537 201 F N 0.732 120.864 119.950 0.305 0.000 2.671 201 F HA 0.636 5.162 4.527 -0.001 0.000 0.373 201 F C 0.847 176.912 175.800 0.441 0.000 1.122 201 F CA -0.976 57.258 58.000 0.390 0.000 1.082 201 F CB 1.276 40.562 39.000 0.478 0.000 1.399 201 F HN 0.507 nan 8.300 nan 0.000 0.509 202 S N 0.472 116.485 115.700 0.522 0.000 2.566 202 S HA 0.829 5.299 4.470 -0.001 0.000 0.298 202 S C -1.282 173.422 174.600 0.173 0.000 1.083 202 S CA -0.844 57.518 58.200 0.271 0.000 0.978 202 S CB 1.526 64.747 63.200 0.034 0.000 1.073 202 S HN 0.501 nan 8.310 nan 0.000 0.491 203 L N 2.150 123.442 121.223 0.116 0.000 2.334 203 L HA 0.619 4.959 4.340 -0.001 0.000 0.276 203 L C -0.861 176.089 176.870 0.133 0.000 1.014 203 L CA -1.010 53.903 54.840 0.122 0.000 0.815 203 L CB 1.455 43.592 42.059 0.130 0.000 1.268 203 L HN 0.555 nan 8.230 nan 0.000 0.428 204 I N 2.444 123.069 120.570 0.090 0.000 2.436 204 I HA 0.306 4.476 4.170 -0.001 0.000 0.289 204 I C -0.361 175.819 176.117 0.105 0.000 1.010 204 I CA -0.636 60.709 61.300 0.076 0.000 1.098 204 I CB 1.561 39.558 38.000 -0.005 0.000 1.266 204 I HN 0.643 nan 8.210 nan 0.000 0.434 205 N N 4.744 123.536 118.700 0.152 0.000 2.538 205 N HA 0.396 5.136 4.740 -0.001 0.000 0.292 205 N C 0.787 176.333 175.510 0.061 0.000 1.262 205 N CA -0.328 52.792 53.050 0.116 0.000 0.976 205 N CB 0.644 39.231 38.487 0.167 0.000 1.161 205 N HN 0.537 nan 8.380 nan 0.000 0.598 206 A N -0.134 122.710 122.820 0.040 0.000 1.972 206 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 206 A C 1.608 179.205 177.584 0.022 0.000 1.169 206 A CA 1.224 53.275 52.037 0.023 0.000 0.635 206 A CB -0.661 18.347 19.000 0.014 0.000 0.810 206 A HN 0.742 nan 8.150 nan 0.000 0.446 207 K N -1.251 119.167 120.400 0.030 0.000 2.525 207 K HA 0.182 4.502 4.320 -0.001 0.000 0.192 207 K C 1.015 177.624 176.600 0.015 0.000 1.029 207 K CA 0.479 56.779 56.287 0.022 0.000 1.029 207 K CB -0.140 32.376 32.500 0.027 0.000 0.814 207 K HN 0.686 nan 8.250 nan 0.000 0.503 208 G N 2.211 111.022 108.800 0.017 0.000 2.136 208 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.242 208 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.242 208 G C -0.499 174.383 174.900 -0.030 0.000 0.989 208 G CA -0.117 44.982 45.100 -0.002 0.000 0.682 208 G HN 0.405 nan 8.290 nan 0.000 0.522 209 E N -0.122 120.064 120.200 -0.024 0.000 2.331 209 E HA 0.451 4.801 4.350 -0.001 0.000 0.272 209 E C 0.520 176.978 176.600 -0.237 0.000 1.036 209 E CA -0.585 55.726 56.400 -0.148 0.000 0.864 209 E CB 1.116 30.743 29.700 -0.121 0.000 1.035 209 E HN 0.370 nan 8.360 nan 0.000 0.408 210 R N 2.988 123.204 120.500 -0.474 0.000 2.460 210 R HA 0.399 4.739 4.340 -0.001 0.000 0.303 210 R C -1.410 174.335 176.300 -0.925 0.000 0.968 210 R CA -0.375 55.417 56.100 -0.513 0.000 0.889 210 R CB 0.560 30.560 30.300 -0.501 0.000 1.123 210 R HN 0.346 nan 8.270 nan 0.000 0.455 211 F N 2.648 122.402 119.950 -0.326 0.000 2.563 211 F HA 0.448 4.975 4.527 -0.000 0.000 0.316 211 F C -0.642 174.962 175.800 -0.327 0.000 1.076 211 F CA -0.702 57.110 58.000 -0.315 0.000 0.921 211 F CB 1.152 40.067 39.000 -0.143 0.000 1.209 211 F HN 0.451 nan 8.300 nan 0.000 0.462 212 W N 1.928 123.339 121.300 0.185 0.000 2.313 212 W HA 0.673 5.333 4.660 -0.001 0.000 0.328 212 W C -0.615 176.063 176.519 0.265 0.000 1.197 212 W CA -0.917 56.568 57.345 0.233 0.000 1.235 212 W CB 1.271 30.881 29.460 0.250 0.000 1.158 212 W HN 0.289 nan 8.180 nan 0.000 0.578 213 V N 3.704 123.879 119.914 0.435 0.000 2.925 213 V HA 0.503 4.623 4.120 -0.001 0.000 0.311 213 V C -1.029 174.911 176.094 -0.256 0.000 1.104 213 V CA -1.153 61.151 62.300 0.008 0.000 0.954 213 V CB 2.029 33.694 31.823 -0.263 0.000 1.022 213 V HN 0.386 nan 8.190 nan 0.000 0.427 214 K N 5.085 125.193 120.400 -0.486 0.000 2.345 214 K HA 0.542 4.861 4.320 -0.001 0.000 0.255 214 K C -1.480 174.930 176.600 -0.317 0.000 0.934 214 K CA -0.170 55.846 56.287 -0.451 0.000 0.801 214 K CB 1.960 34.134 32.500 -0.543 0.000 1.137 214 K HN 0.526 nan 8.250 nan 0.000 0.424 215 F N 2.356 122.311 119.950 0.009 0.000 2.420 215 F HA 0.339 4.866 4.527 -0.001 0.000 0.342 215 F C 0.907 176.630 175.800 -0.128 0.000 1.113 215 F CA -0.442 57.547 58.000 -0.018 0.000 1.059 215 F CB 1.103 40.126 39.000 0.038 0.000 1.128 215 F HN 0.274 nan 8.300 nan 0.000 0.475 216 H N 3.380 122.384 119.070 -0.111 0.000 2.538 216 H HA 0.413 4.969 4.556 -0.001 0.000 0.353 216 H C -1.459 173.594 175.328 -0.458 0.000 1.109 216 H CA -0.764 55.151 56.048 -0.221 0.000 1.192 216 H CB 2.207 31.849 29.762 -0.200 0.000 1.555 216 H HN 0.427 nan 8.280 nan 0.000 0.518 217 F N 1.775 121.594 119.950 -0.218 0.000 2.496 217 F HA 0.221 4.747 4.527 -0.001 0.000 0.341 217 F C 0.387 176.339 175.800 0.252 0.000 1.134 217 F CA -0.507 57.497 58.000 0.008 0.000 0.968 217 F CB 0.982 39.869 39.000 -0.188 0.000 1.205 217 F HN 0.448 nan 8.300 nan 0.000 0.436 218 H N 1.363 120.627 119.070 0.323 0.000 2.594 218 H HA 0.147 4.703 4.556 -0.001 0.000 0.304 218 H C 0.349 175.852 175.328 0.292 0.000 1.068 218 H CA -0.652 55.553 56.048 0.262 0.000 1.308 218 H CB 1.562 31.419 29.762 0.158 0.000 1.409 218 H HN 0.484 nan 8.280 nan 0.000 0.460 219 T N 3.577 118.303 114.554 0.286 0.000 2.867 219 T HA -0.042 4.308 4.350 -0.001 0.000 0.297 219 T C 1.380 175.982 174.700 -0.162 0.000 0.989 219 T CA -0.176 61.778 62.100 -0.244 0.000 1.159 219 T CB 0.296 69.055 68.868 -0.183 0.000 0.928 219 T HN 0.622 nan 8.240 nan 0.000 0.538 220 M N 3.662 123.099 119.600 -0.272 0.000 2.618 220 M HA 0.046 4.526 4.480 -0.001 0.000 0.240 220 M C 1.479 177.692 176.300 -0.145 0.000 1.123 220 M CA 0.541 55.763 55.300 -0.131 0.000 1.060 220 M CB 0.084 32.628 32.600 -0.093 0.000 1.535 220 M HN 0.595 nan 8.290 nan 0.000 0.507 221 Q N 0.363 120.023 119.800 -0.233 0.000 2.392 221 Q HA 0.290 4.629 4.340 -0.001 0.000 0.203 221 Q C 0.518 176.533 176.000 0.025 0.000 0.917 221 Q CA 0.279 55.984 55.803 -0.164 0.000 0.939 221 Q CB 0.615 29.103 28.738 -0.416 0.000 1.063 221 Q HN 0.515 nan 8.270 nan 0.000 0.516 222 G N -0.396 108.419 108.800 0.025 0.000 2.785 222 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.686 222 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.686 222 G C -0.766 174.237 174.900 0.173 0.000 1.155 222 G CA -0.706 44.452 45.100 0.096 0.000 0.760 222 G HN 0.033 nan 8.290 nan 0.000 0.624 223 V N 3.315 123.304 119.914 0.125 0.000 2.470 223 V HA 0.501 4.621 4.120 -0.001 0.000 0.276 223 V C 0.737 176.910 176.094 0.132 0.000 1.040 223 V CA 0.460 62.853 62.300 0.154 0.000 1.008 223 V CB 0.942 32.836 31.823 0.118 0.000 0.990 223 V HN 0.757 nan 8.190 nan 0.000 0.477 224 K N 4.513 125.000 120.400 0.144 0.000 2.502 224 K HA 0.581 4.901 4.320 -0.001 0.000 0.257 224 K C -1.068 175.569 176.600 0.063 0.000 0.938 224 K CA -0.893 55.407 56.287 0.022 0.000 0.819 224 K CB 2.662 35.041 32.500 -0.203 0.000 1.333 224 K HN 0.930 nan 8.250 nan 0.000 0.434 225 H N 0.918 119.971 119.070 -0.029 0.000 2.855 225 H HA 0.545 5.101 4.556 -0.001 0.000 0.363 225 H C -1.177 174.137 175.328 -0.024 0.000 1.185 225 H CA -1.004 55.037 56.048 -0.010 0.000 1.174 225 H CB 1.192 30.947 29.762 -0.011 0.000 1.857 225 H HN 0.347 nan 8.280 nan 0.000 0.565 226 L N 1.856 123.108 121.223 0.048 0.000 2.325 226 L HA 0.281 4.621 4.340 -0.001 0.000 0.278 226 L C 0.914 177.888 176.870 0.174 0.000 1.023 226 L CA -0.947 53.906 54.840 0.022 0.000 0.811 226 L CB 1.982 44.056 42.059 0.026 0.000 1.249 226 L HN 0.831 nan 8.230 nan 0.000 0.431 227 T N -2.055 112.583 114.554 0.141 0.000 2.766 227 T HA 0.086 4.436 4.350 -0.001 0.000 0.295 227 T C 1.076 175.836 174.700 0.100 0.000 1.024 227 T CA -0.620 61.570 62.100 0.149 0.000 1.018 227 T CB 0.682 69.615 68.868 0.108 0.000 1.002 227 T HN 0.492 nan 8.240 nan 0.000 0.532 228 N N 1.018 119.775 118.700 0.094 0.000 2.104 228 N HA -0.123 4.616 4.740 -0.001 0.000 0.190 228 N C 1.755 177.306 175.510 0.069 0.000 1.024 228 N CA 1.564 54.665 53.050 0.085 0.000 0.853 228 N CB -0.457 38.084 38.487 0.091 0.000 1.008 228 N HN 0.701 nan 8.380 nan 0.000 0.424 229 E N 1.019 121.257 120.200 0.063 0.000 2.072 229 E HA -0.075 4.274 4.350 -0.001 0.000 0.191 229 E C 1.897 178.518 176.600 0.036 0.000 0.985 229 E CA 0.767 57.196 56.400 0.049 0.000 0.801 229 E CB -0.187 29.541 29.700 0.047 0.000 0.750 229 E HN 0.458 nan 8.360 nan 0.000 0.452 230 E N 0.409 120.629 120.200 0.033 0.000 2.085 230 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 230 E C 2.020 178.631 176.600 0.018 0.000 0.994 230 E CA 1.190 57.601 56.400 0.018 0.000 0.801 230 E CB -0.199 29.503 29.700 0.003 0.000 0.743 230 E HN 0.291 nan 8.360 nan 0.000 0.453 231 A N 1.302 124.140 122.820 0.030 0.000 1.902 231 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 231 A C 2.400 179.997 177.584 0.022 0.000 1.181 231 A CA 1.616 53.670 52.037 0.029 0.000 0.623 231 A CB -0.716 18.312 19.000 0.046 0.000 0.818 231 A HN 0.304 nan 8.150 nan 0.000 0.443 232 A N -0.233 122.602 122.820 0.026 0.000 1.917 232 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 232 A C 1.936 179.516 177.584 -0.007 0.000 1.182 232 A CA 1.842 53.888 52.037 0.013 0.000 0.633 232 A CB -0.460 18.555 19.000 0.024 0.000 0.819 232 A HN 0.493 nan 8.150 nan 0.000 0.448 233 E N -0.305 119.897 120.200 0.002 0.000 2.106 233 E HA -0.109 4.241 4.350 -0.001 0.000 0.192 233 E C 1.993 178.597 176.600 0.008 0.000 0.984 233 E CA 0.956 57.357 56.400 0.001 0.000 0.806 233 E CB -0.335 29.377 29.700 0.019 0.000 0.750 233 E HN 0.755 nan 8.360 nan 0.000 0.458 234 I N 0.686 121.264 120.570 0.012 0.000 2.163 234 I HA -0.230 3.940 4.170 -0.001 0.000 0.240 234 I C 2.625 178.749 176.117 0.011 0.000 1.081 234 I CA 0.925 62.237 61.300 0.020 0.000 1.353 234 I CB -0.204 37.803 38.000 0.010 0.000 1.054 234 I HN -0.032 nan 8.210 nan 0.000 0.407 235 R N 1.329 121.826 120.500 -0.006 0.000 2.105 235 R HA -0.210 4.130 4.340 -0.001 0.000 0.239 235 R C 2.226 178.499 176.300 -0.045 0.000 1.135 235 R CA 1.675 57.767 56.100 -0.013 0.000 0.967 235 R CB -0.383 29.910 30.300 -0.011 0.000 0.861 235 R HN 0.486 nan 8.270 nan 0.000 0.442 236 K N -0.668 119.670 120.400 -0.104 0.000 2.365 236 K HA -0.129 4.190 4.320 -0.001 0.000 0.199 236 K C 0.725 177.108 176.600 -0.362 0.000 1.045 236 K CA 1.633 57.781 56.287 -0.232 0.000 0.962 236 K CB 0.004 32.313 32.500 -0.318 0.000 0.759 236 K HN 0.393 nan 8.250 nan 0.000 0.469 237 H N -1.001 118.072 119.070 0.005 0.000 2.986 237 H HA 0.193 4.749 4.556 -0.001 0.000 0.267 237 H C -0.791 174.538 175.328 0.001 0.000 1.072 237 H CA -0.337 55.713 56.048 0.003 0.000 1.202 237 H CB 0.989 30.753 29.762 0.003 0.000 1.535 237 H HN 0.156 nan 8.280 nan 0.000 0.522 238 D N 0.132 120.586 120.400 0.089 0.000 2.351 238 D HA 0.056 4.695 4.640 -0.001 0.000 0.235 238 D C -2.274 174.042 176.300 0.027 0.000 1.331 238 D CA -1.652 52.381 54.000 0.055 0.000 0.959 238 D CB 1.323 42.153 40.800 0.051 0.000 1.432 238 D HN -0.023 nan 8.370 nan 0.000 0.544 239 P HA 0.076 nan 4.420 nan 0.000 0.239 239 P C -0.151 177.159 177.300 0.016 0.000 1.184 239 P CA 0.486 63.595 63.100 0.014 0.000 0.760 239 P CB 0.517 32.224 31.700 0.012 0.000 0.884 240 D N -0.644 119.764 120.400 0.014 0.000 2.593 240 D HA 0.029 4.669 4.640 -0.001 0.000 0.241 240 D C 1.516 177.823 176.300 0.012 0.000 1.257 240 D CA 0.191 54.200 54.000 0.016 0.000 0.828 240 D CB 0.398 41.200 40.800 0.003 0.000 1.049 240 D HN 0.186 nan 8.370 nan 0.000 0.490 241 S N 0.624 116.321 115.700 -0.005 0.000 2.400 241 S HA -0.193 4.277 4.470 -0.001 0.000 0.232 241 S C 1.599 176.167 174.600 -0.053 0.000 1.025 241 S CA 0.928 59.117 58.200 -0.019 0.000 0.993 241 S CB 0.003 63.187 63.200 -0.026 0.000 0.808 241 S HN 0.104 nan 8.310 nan 0.000 0.478 242 N N 1.166 119.788 118.700 -0.129 0.000 2.368 242 N HA 0.055 4.794 4.740 -0.001 0.000 0.176 242 N C 1.826 177.320 175.510 -0.026 0.000 1.021 242 N CA 1.098 53.960 53.050 -0.314 0.000 0.888 242 N CB -0.550 37.338 38.487 -0.997 0.000 0.995 242 N HN 0.599 nan 8.380 nan 0.000 0.437 243 Q N 1.751 121.623 119.800 0.120 0.000 2.046 243 Q HA -0.009 4.331 4.340 -0.001 0.000 0.200 243 Q C 2.068 178.200 176.000 0.220 0.000 0.975 243 Q CA 1.457 57.409 55.803 0.249 0.000 0.836 243 Q CB -0.179 28.669 28.738 0.183 0.000 0.896 243 Q HN 0.205 nan 8.270 nan 0.000 0.428 244 R N 0.235 120.812 120.500 0.128 0.000 2.096 244 R HA -0.201 4.138 4.340 -0.001 0.000 0.240 244 R C 2.091 178.494 176.300 0.172 0.000 1.139 244 R CA 2.015 58.192 56.100 0.129 0.000 0.952 244 R CB -0.648 29.692 30.300 0.067 0.000 0.854 244 R HN 0.593 nan 8.270 nan 0.000 0.436 245 D N -0.001 120.471 120.400 0.119 0.000 2.097 245 D HA -0.192 4.448 4.640 -0.001 0.000 0.195 245 D C 1.969 178.370 176.300 0.168 0.000 0.989 245 D CA 1.260 55.328 54.000 0.113 0.000 0.827 245 D CB 0.066 40.898 40.800 0.053 0.000 0.966 245 D HN 0.230 nan 8.370 nan 0.000 0.456 246 L N 0.165 121.523 121.223 0.225 0.000 2.005 246 L HA -0.072 4.268 4.340 -0.001 0.000 0.207 246 L C 2.355 179.380 176.870 0.258 0.000 1.072 246 L CA 1.497 56.502 54.840 0.276 0.000 0.744 246 L CB -1.261 41.046 42.059 0.414 0.000 0.895 246 L HN 0.035 nan 8.230 nan 0.000 0.433 247 F N 0.782 120.842 119.950 0.183 0.000 2.091 247 F HA -0.290 4.236 4.527 -0.001 0.000 0.299 247 F C 2.134 178.014 175.800 0.133 0.000 1.103 247 F CA 2.245 60.343 58.000 0.163 0.000 1.228 247 F CB -0.418 38.673 39.000 0.151 0.000 0.984 247 F HN 0.244 nan 8.300 nan 0.000 0.477 248 D N 0.242 120.828 120.400 0.310 0.000 2.117 248 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 248 D C 2.399 178.743 176.300 0.073 0.000 0.982 248 D CA 1.406 55.528 54.000 0.203 0.000 0.828 248 D CB -0.800 40.113 40.800 0.189 0.000 0.967 248 D HN 0.373 nan 8.370 nan 0.000 0.464 249 A N 0.881 123.748 122.820 0.079 0.000 1.865 249 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 249 A C 2.371 179.966 177.584 0.018 0.000 1.191 249 A CA 1.171 53.234 52.037 0.044 0.000 0.623 249 A CB -0.854 18.188 19.000 0.068 0.000 0.826 249 A HN 0.214 nan 8.150 nan 0.000 0.444 250 I N -0.289 120.312 120.570 0.052 0.000 2.286 250 I HA -0.264 3.906 4.170 -0.001 0.000 0.248 250 I C 2.907 179.040 176.117 0.027 0.000 1.115 250 I CA 0.971 62.349 61.300 0.131 0.000 1.392 250 I CB -0.338 37.716 38.000 0.089 0.000 1.065 250 I HN 0.368 nan 8.210 nan 0.000 0.418 251 A N 1.638 124.373 122.820 -0.142 0.000 1.972 251 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 251 A C 2.257 179.813 177.584 -0.047 0.000 1.169 251 A CA 1.696 53.657 52.037 -0.126 0.000 0.635 251 A CB -0.571 18.334 19.000 -0.160 0.000 0.810 251 A HN 0.589 nan 8.150 nan 0.000 0.446 252 R N -1.532 118.934 120.500 -0.057 0.000 2.359 252 R HA 0.367 4.706 4.340 -0.001 0.000 0.231 252 R C 1.024 177.224 176.300 -0.167 0.000 0.913 252 R CA 0.729 56.788 56.100 -0.069 0.000 1.075 252 R CB -0.480 29.797 30.300 -0.038 0.000 1.087 252 R HN 0.714 nan 8.270 nan 0.000 0.515 253 G N 1.396 110.024 108.800 -0.287 0.000 2.143 253 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.248 253 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.248 253 G C -0.445 173.949 174.900 -0.843 0.000 0.991 253 G CA 0.313 44.973 45.100 -0.734 0.000 0.689 253 G HN 0.496 nan 8.290 nan 0.000 0.522 254 D N 0.486 120.626 120.400 -0.434 0.000 2.639 254 D HA 0.364 5.003 4.640 -0.001 0.000 0.233 254 D C 0.417 176.650 176.300 -0.112 0.000 1.161 254 D CA -0.548 53.308 54.000 -0.241 0.000 1.003 254 D CB -0.656 40.078 40.800 -0.110 0.000 1.034 254 D HN 0.449 nan 8.370 nan 0.000 0.514 255 Y N 2.432 122.726 120.300 -0.011 0.000 2.436 255 Y HA 0.214 4.764 4.550 -0.001 0.000 0.336 255 Y C -1.378 174.509 175.900 -0.022 0.000 1.049 255 Y CA -2.201 55.900 58.100 0.001 0.000 1.294 255 Y CB 0.532 39.000 38.460 0.013 0.000 1.179 255 Y HN 0.236 nan 8.280 nan 0.000 0.520 256 P HA 0.179 nan 4.420 nan 0.000 0.275 256 P C -1.213 176.064 177.300 -0.038 0.000 1.227 256 P CA -0.454 62.604 63.100 -0.069 0.000 0.781 256 P CB 1.422 33.073 31.700 -0.082 0.000 0.906 257 K N 1.969 122.214 120.400 -0.259 0.000 2.385 257 K HA 0.609 4.928 4.320 -0.001 0.000 0.248 257 K C -0.830 175.644 176.600 -0.210 0.000 0.955 257 K CA -0.517 55.762 56.287 -0.013 0.000 0.816 257 K CB 2.317 34.845 32.500 0.046 0.000 1.250 257 K HN 0.505 nan 8.250 nan 0.000 0.434 258 W N 1.447 122.917 121.300 0.283 0.000 3.022 258 W HA 0.338 4.998 4.660 -0.001 0.000 0.335 258 W C -0.567 176.157 176.519 0.341 0.000 1.133 258 W CA -0.747 56.816 57.345 0.363 0.000 1.219 258 W CB 2.102 31.913 29.460 0.585 0.000 1.409 258 W HN 0.408 nan 8.180 nan 0.000 0.507 259 K N 2.928 123.599 120.400 0.452 0.000 2.234 259 K HA 0.339 4.659 4.320 -0.001 0.000 0.277 259 K C -0.702 175.999 176.600 0.169 0.000 1.038 259 K CA -0.642 55.816 56.287 0.285 0.000 0.888 259 K CB 1.055 33.660 32.500 0.174 0.000 1.091 259 K HN 0.382 nan 8.250 nan 0.000 0.467 260 L N 4.356 125.640 121.223 0.101 0.000 2.319 260 L HA 0.267 4.606 4.340 -0.001 0.000 0.280 260 L C -0.650 176.126 176.870 -0.156 0.000 1.099 260 L CA 0.610 55.305 54.840 -0.241 0.000 0.828 260 L CB 0.956 42.926 42.059 -0.147 0.000 1.150 260 L HN 0.735 nan 8.230 nan 0.000 0.442 261 S N 6.043 121.594 115.700 -0.248 0.000 2.599 261 S HA 0.853 5.323 4.470 -0.001 0.000 0.294 261 S C -0.442 174.060 174.600 -0.164 0.000 1.094 261 S CA -0.822 57.258 58.200 -0.200 0.000 0.931 261 S CB 1.461 64.492 63.200 -0.281 0.000 1.093 261 S HN 0.766 nan 8.310 nan 0.000 0.488 262 I N -0.844 119.628 120.570 -0.163 0.000 2.740 262 I HA 0.614 4.784 4.170 -0.001 0.000 0.303 262 I C -0.913 175.119 176.117 -0.142 0.000 1.044 262 I CA -1.132 60.065 61.300 -0.171 0.000 1.064 262 I CB 1.942 39.766 38.000 -0.292 0.000 1.249 262 I HN 0.626 nan 8.210 nan 0.000 0.433 263 Q N 2.935 122.688 119.800 -0.079 0.000 2.245 263 Q HA 0.693 5.033 4.340 -0.001 0.000 0.256 263 Q C -1.254 174.783 176.000 0.061 0.000 0.942 263 Q CA -0.934 54.904 55.803 0.057 0.000 0.896 263 Q CB 3.015 31.905 28.738 0.253 0.000 1.272 263 Q HN 0.560 nan 8.270 nan 0.000 0.442 264 V N 3.187 123.132 119.914 0.051 0.000 2.531 264 V HA 0.482 4.601 4.120 -0.001 0.000 0.301 264 V C -0.658 175.429 176.094 -0.011 0.000 1.034 264 V CA -0.673 61.581 62.300 -0.076 0.000 0.865 264 V CB 1.766 33.241 31.823 -0.579 0.000 0.995 264 V HN 0.785 nan 8.190 nan 0.000 0.424 265 M N 7.345 126.901 119.600 -0.074 0.000 2.190 265 M HA 0.584 5.063 4.480 -0.001 0.000 0.312 265 M C -2.852 173.466 176.300 0.030 0.000 0.990 265 M CA -1.902 53.218 55.300 -0.299 0.000 0.927 265 M CB 2.665 34.564 32.600 -1.168 0.000 1.571 265 M HN 0.335 nan 8.290 nan 0.000 0.427 266 P HA 0.001 nan 4.420 nan 0.000 0.267 266 P C -0.022 177.254 177.300 -0.040 0.000 1.200 266 P CA 0.318 63.455 63.100 0.062 0.000 0.772 266 P CB 0.479 32.233 31.700 0.090 0.000 0.855 267 E N 2.115 122.168 120.200 -0.246 0.000 2.070 267 E HA -0.268 4.081 4.350 -0.001 0.000 0.197 267 E C 0.981 177.703 176.600 0.202 0.000 1.004 267 E CA 1.548 57.819 56.400 -0.216 0.000 0.805 267 E CB 0.038 29.551 29.700 -0.313 0.000 0.744 267 E HN 0.501 nan 8.360 nan 0.000 0.451 268 E N -0.188 120.031 120.200 0.031 0.000 2.435 268 E HA -0.095 4.254 4.350 -0.001 0.000 0.195 268 E C 1.274 177.918 176.600 0.074 0.000 1.029 268 E CA 0.339 56.754 56.400 0.026 0.000 0.865 268 E CB 0.170 29.767 29.700 -0.173 0.000 0.833 268 E HN 0.260 nan 8.360 nan 0.000 0.510 269 D N 0.930 121.373 120.400 0.072 0.000 2.271 269 D HA -0.173 4.466 4.640 -0.001 0.000 0.207 269 D C 1.785 178.115 176.300 0.050 0.000 0.983 269 D CA 0.974 55.008 54.000 0.055 0.000 0.878 269 D CB -0.132 40.687 40.800 0.032 0.000 0.920 269 D HN 0.205 nan 8.370 nan 0.000 0.479 270 A N 0.503 123.388 122.820 0.109 0.000 1.940 270 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 270 A C 2.067 179.692 177.584 0.069 0.000 1.176 270 A CA 1.521 53.586 52.037 0.047 0.000 0.631 270 A CB -0.447 18.695 19.000 0.236 0.000 0.814 270 A HN 0.163 nan 8.150 nan 0.000 0.446 271 K N -1.018 119.447 120.400 0.108 0.000 2.288 271 K HA -0.058 4.262 4.320 -0.001 0.000 0.201 271 K C 0.770 177.382 176.600 0.021 0.000 1.048 271 K CA 1.061 57.390 56.287 0.070 0.000 0.956 271 K CB 0.084 32.636 32.500 0.086 0.000 0.746 271 K HN 0.235 nan 8.250 nan 0.000 0.461 272 K N -0.561 119.858 120.400 0.032 0.000 2.483 272 K HA 0.032 4.351 4.320 -0.001 0.000 0.206 272 K C -0.462 176.153 176.600 0.026 0.000 1.086 272 K CA -0.357 55.934 56.287 0.008 0.000 1.052 272 K CB 0.344 32.848 32.500 0.006 0.000 0.904 272 K HN 0.014 nan 8.250 nan 0.000 0.557 273 Y N 4.052 124.293 120.300 -0.098 0.000 2.702 273 Y HA -0.142 4.408 4.550 -0.001 0.000 0.336 273 Y C 1.641 177.452 175.900 -0.149 0.000 1.235 273 Y CA 0.113 58.147 58.100 -0.111 0.000 1.492 273 Y CB 0.747 39.117 38.460 -0.150 0.000 1.308 273 Y HN 0.091 nan 8.280 nan 0.000 0.589 274 R N 3.367 123.380 120.500 -0.812 0.000 2.237 274 R HA -0.039 4.300 4.340 -0.001 0.000 0.219 274 R C -0.700 175.006 176.300 -0.990 0.000 1.080 274 R CA 0.946 56.533 56.100 -0.855 0.000 0.995 274 R CB -0.458 29.259 30.300 -0.972 0.000 0.875 274 R HN 0.421 nan 8.270 nan 0.000 0.462 275 F N 1.050 120.553 119.950 -0.746 0.000 2.495 275 F HA 0.242 4.769 4.527 -0.001 0.000 0.327 275 F C 0.524 176.314 175.800 -0.015 0.000 1.103 275 F CA -1.586 56.231 58.000 -0.304 0.000 0.949 275 F CB 1.171 40.020 39.000 -0.252 0.000 1.142 275 F HN -0.007 nan 8.300 nan 0.000 0.457 276 H N 5.514 124.687 119.070 0.173 0.000 3.217 276 H HA 0.010 4.565 4.556 -0.001 0.000 0.272 276 H C -1.836 173.567 175.328 0.125 0.000 0.929 276 H CA -1.374 54.757 56.048 0.137 0.000 1.425 276 H CB 1.062 30.939 29.762 0.190 0.000 1.505 276 H HN 0.286 nan 8.280 nan 0.000 0.542 277 P HA -0.041 nan 4.420 nan 0.000 0.237 277 P C 0.101 177.245 177.300 -0.260 0.000 1.178 277 P CA 0.848 63.872 63.100 -0.126 0.000 0.766 277 P CB 0.053 31.262 31.700 -0.818 0.000 0.876 278 F N -1.344 118.862 119.950 0.427 0.000 2.735 278 F HA 0.266 4.792 4.527 -0.001 0.000 0.308 278 F C 0.526 176.363 175.800 0.063 0.000 1.112 278 F CA -0.942 57.167 58.000 0.180 0.000 1.235 278 F CB 0.027 39.098 39.000 0.118 0.000 1.027 278 F HN -0.209 nan 8.300 nan 0.000 0.528 279 D N 1.221 121.666 120.400 0.075 0.000 2.359 279 D HA 0.087 4.727 4.640 -0.001 0.000 0.230 279 D C 0.821 177.102 176.300 -0.032 0.000 1.118 279 D CA 0.280 54.239 54.000 -0.069 0.000 0.844 279 D CB 1.837 42.525 40.800 -0.188 0.000 1.059 279 D HN 0.068 nan 8.370 nan 0.000 0.493 280 V N 3.891 123.789 119.914 -0.026 0.000 3.510 280 V HA -0.083 4.036 4.120 -0.001 0.000 0.270 280 V C 1.874 177.863 176.094 -0.175 0.000 1.201 280 V CA 1.890 64.129 62.300 -0.101 0.000 1.166 280 V CB -0.529 31.253 31.823 -0.068 0.000 0.825 280 V HN 0.766 nan 8.190 nan 0.000 0.484 281 T N -2.538 111.931 114.554 -0.141 0.000 3.219 281 T HA 0.203 4.553 4.350 -0.001 0.000 0.249 281 T C 0.497 175.130 174.700 -0.111 0.000 1.099 281 T CA 0.029 62.033 62.100 -0.160 0.000 0.988 281 T CB -0.155 68.641 68.868 -0.119 0.000 0.999 281 T HN 0.464 nan 8.240 nan 0.000 0.550 282 K N 0.757 121.082 120.400 -0.126 0.000 2.482 282 K HA 0.713 5.033 4.320 -0.001 0.000 0.257 282 K C -0.650 175.867 176.600 -0.138 0.000 0.969 282 K CA -1.193 55.049 56.287 -0.075 0.000 0.842 282 K CB 2.458 34.944 32.500 -0.024 0.000 1.359 282 K HN 0.305 nan 8.250 nan 0.000 0.441 283 I N -2.977 117.555 120.570 -0.063 0.000 3.133 283 I HA 0.605 4.774 4.170 -0.001 0.000 0.311 283 I C -1.020 175.274 176.117 0.296 0.000 1.072 283 I CA -0.951 60.346 61.300 -0.006 0.000 1.015 283 I CB 1.129 39.162 38.000 0.054 0.000 1.233 283 I HN 0.390 nan 8.210 nan 0.000 0.473 284 W N 1.574 122.979 121.300 0.175 0.000 2.390 284 W HA 0.393 5.053 4.660 -0.001 0.000 0.312 284 W C -0.643 176.176 176.519 0.500 0.000 1.123 284 W CA -0.918 56.623 57.345 0.327 0.000 1.202 284 W CB -0.129 29.392 29.460 0.100 0.000 1.251 284 W HN 0.318 nan 8.180 nan 0.000 0.511 285 Y N 1.871 122.552 120.300 0.636 0.000 2.425 285 Y HA -0.007 4.543 4.550 -0.000 0.000 0.331 285 Y C 2.107 178.240 175.900 0.387 0.000 1.157 285 Y CA -0.380 57.985 58.100 0.442 0.000 1.372 285 Y CB 0.318 39.039 38.460 0.434 0.000 1.253 285 Y HN 0.462 nan 8.280 nan 0.000 0.536 286 T N -1.701 113.093 114.554 0.400 0.000 2.962 286 T HA -0.198 4.151 4.350 -0.001 0.000 0.270 286 T C 1.618 176.441 174.700 0.206 0.000 1.088 286 T CA 1.292 63.552 62.100 0.268 0.000 1.127 286 T CB -0.103 68.873 68.868 0.180 0.000 0.883 286 T HN 0.723 nan 8.240 nan 0.000 0.493 287 Q N 1.011 120.944 119.800 0.222 0.000 2.112 287 Q HA -0.234 4.106 4.340 -0.001 0.000 0.206 287 Q C 1.424 177.497 176.000 0.122 0.000 0.987 287 Q CA 2.206 58.113 55.803 0.172 0.000 0.858 287 Q CB -0.183 28.689 28.738 0.223 0.000 0.905 287 Q HN 0.586 nan 8.270 nan 0.000 0.420 288 D N -1.279 119.220 120.400 0.164 0.000 2.201 288 D HA -0.027 4.612 4.640 -0.001 0.000 0.209 288 D C -0.177 175.824 176.300 -0.499 0.000 0.961 288 D CA 0.900 54.833 54.000 -0.112 0.000 0.861 288 D CB 0.254 41.120 40.800 0.110 0.000 0.997 288 D HN 0.212 nan 8.370 nan 0.000 0.486 289 Y N 0.450 120.832 120.300 0.136 0.000 2.594 289 Y HA 0.334 4.884 4.550 -0.001 0.000 0.338 289 Y C -2.351 173.614 175.900 0.108 0.000 1.019 289 Y CA -2.463 55.697 58.100 0.101 0.000 1.306 289 Y CB 1.695 40.246 38.460 0.152 0.000 1.094 289 Y HN -0.195 nan 8.280 nan 0.000 0.534 290 P HA 0.068 nan 4.420 nan 0.000 0.269 290 P C 0.171 177.492 177.300 0.035 0.000 1.215 290 P CA 0.007 63.154 63.100 0.079 0.000 0.780 290 P CB 1.019 32.745 31.700 0.045 0.000 0.898 294 V N 1.721 121.629 119.914 -0.010 0.000 3.058 294 V HA 0.587 4.707 4.120 -0.001 0.000 0.233 294 V C 0.760 176.936 176.094 0.136 0.000 1.255 294 V CA 0.713 63.024 62.300 0.019 0.000 1.267 294 V CB 0.990 32.776 31.823 -0.062 0.000 1.049 294 V HN 0.704 nan 8.190 nan 0.000 0.486 295 G N -0.453 108.464 108.800 0.195 0.000 2.489 295 G HA2 0.622 4.582 3.960 -0.001 0.000 0.305 295 G HA3 0.622 4.582 3.960 -0.001 0.000 0.305 295 G C -2.186 172.808 174.900 0.158 0.000 1.311 295 G CA -0.559 44.597 45.100 0.093 0.000 0.813 295 G HN 0.038 nan 8.290 nan 0.000 0.480 296 I N 0.542 121.098 120.570 -0.023 0.000 2.533 296 I HA 0.477 4.646 4.170 -0.001 0.000 0.290 296 I C -0.219 176.053 176.117 0.257 0.000 1.056 296 I CA -1.193 60.208 61.300 0.167 0.000 1.057 296 I CB 2.294 40.350 38.000 0.093 0.000 1.240 296 I HN 0.408 nan 8.210 nan 0.000 0.423 297 V N 2.377 122.598 119.914 0.512 0.000 2.483 297 V HA 0.583 4.703 4.120 -0.001 0.000 0.295 297 V C -0.362 175.939 176.094 0.344 0.000 1.035 297 V CA -0.628 61.964 62.300 0.485 0.000 0.896 297 V CB 1.620 33.779 31.823 0.560 0.000 0.986 297 V HN 0.823 nan 8.190 nan 0.000 0.447 298 E N 3.564 123.871 120.200 0.178 0.000 2.218 298 E HA 0.532 4.881 4.350 -0.001 0.000 0.263 298 E C -1.448 175.154 176.600 0.003 0.000 0.879 298 E CA -0.769 55.704 56.400 0.123 0.000 0.762 298 E CB 1.822 31.559 29.700 0.063 0.000 1.166 298 E HN 0.796 nan 8.360 nan 0.000 0.415 299 L N 4.827 126.081 121.223 0.052 0.000 2.281 299 L HA 0.329 4.668 4.340 -0.001 0.000 0.285 299 L C 0.341 177.140 176.870 -0.118 0.000 1.074 299 L CA -0.343 54.466 54.840 -0.052 0.000 0.817 299 L CB 0.358 42.429 42.059 0.021 0.000 1.168 299 L HN 0.594 nan 8.230 nan 0.000 0.434 300 N N 1.569 120.105 118.700 -0.274 0.000 2.142 300 N HA 0.090 4.829 4.740 -0.001 0.000 0.233 300 N C -0.483 174.824 175.510 -0.339 0.000 1.335 300 N CA -0.567 52.051 53.050 -0.721 0.000 0.837 300 N CB 0.565 38.462 38.487 -0.985 0.000 1.238 300 N HN 0.505 nan 8.380 nan 0.000 0.501 301 K N 0.641 120.997 120.400 -0.074 0.000 2.619 301 K HA 0.296 4.615 4.320 -0.001 0.000 0.251 301 K C -1.474 175.216 176.600 0.149 0.000 0.987 301 K CA -0.508 55.800 56.287 0.034 0.000 0.844 301 K CB 0.972 33.487 32.500 0.026 0.000 1.237 301 K HN -0.096 nan 8.250 nan 0.000 0.447 302 N N 4.397 123.147 118.700 0.083 0.000 2.513 302 N HA 0.210 4.949 4.740 -0.001 0.000 0.268 302 N C -2.456 173.231 175.510 0.296 0.000 1.180 302 N CA -1.143 51.991 53.050 0.140 0.000 0.948 302 N CB 0.760 39.191 38.487 -0.094 0.000 1.083 302 N HN 0.447 nan 8.380 nan 0.000 0.455 303 P HA 0.050 nan 4.420 nan 0.000 0.267 303 P C 0.460 177.944 177.300 0.306 0.000 1.200 303 P CA 0.041 63.385 63.100 0.406 0.000 0.772 303 P CB 0.881 32.790 31.700 0.349 0.000 0.855 304 E N 0.629 120.960 120.200 0.219 0.000 2.112 304 E HA -0.078 4.272 4.350 -0.001 0.000 0.190 304 E C 0.615 177.322 176.600 0.179 0.000 0.979 304 E CA 0.799 57.304 56.400 0.174 0.000 0.814 304 E CB 0.108 29.868 29.700 0.101 0.000 0.762 304 E HN 0.411 nan 8.360 nan 0.000 0.460 305 N N -0.648 118.156 118.700 0.172 0.000 2.461 305 N HA -0.002 4.738 4.740 -0.001 0.000 0.284 305 N C -0.431 175.204 175.510 0.208 0.000 1.049 305 N CA -0.145 53.015 53.050 0.184 0.000 0.889 305 N CB 1.169 39.743 38.487 0.145 0.000 1.365 305 N HN -0.019 nan 8.380 nan 0.000 0.499 306 Y N 4.629 125.017 120.300 0.147 0.000 2.114 306 Y HA -0.231 4.319 4.550 -0.001 0.000 0.284 306 Y C 1.819 177.793 175.900 0.124 0.000 1.143 306 Y CA 1.833 60.018 58.100 0.141 0.000 1.135 306 Y CB -0.187 38.354 38.460 0.135 0.000 0.980 306 Y HN 0.657 nan 8.280 nan 0.000 0.499 307 F N 0.586 120.672 119.950 0.226 0.000 2.102 307 F HA -0.191 4.336 4.527 -0.001 0.000 0.298 307 F C 2.272 178.044 175.800 -0.047 0.000 1.105 307 F CA 1.832 59.894 58.000 0.103 0.000 1.239 307 F CB -0.744 38.319 39.000 0.104 0.000 0.991 307 F HN 0.086 nan 8.300 nan 0.000 0.474 308 A N -0.515 122.374 122.820 0.114 0.000 1.968 308 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 308 A C 1.996 179.465 177.584 -0.192 0.000 1.169 308 A CA 1.794 53.829 52.037 -0.003 0.000 0.638 308 A CB -0.518 18.542 19.000 0.099 0.000 0.812 308 A HN 0.596 nan 8.150 nan 0.000 0.446 309 E N -1.423 118.654 120.200 -0.206 0.000 2.399 309 E HA 0.102 4.452 4.350 -0.001 0.000 0.205 309 E C 1.554 177.867 176.600 -0.478 0.000 0.906 309 E CA 0.529 56.736 56.400 -0.321 0.000 0.998 309 E CB 0.475 30.082 29.700 -0.154 0.000 1.002 309 E HN 0.361 nan 8.360 nan 0.000 0.501 310 V N 0.770 120.424 119.914 -0.433 0.000 2.490 310 V HA -0.077 4.043 4.120 -0.001 0.000 0.238 310 V C 2.138 177.955 176.094 -0.460 0.000 1.056 310 V CA 1.240 63.289 62.300 -0.419 0.000 1.075 310 V CB -0.092 31.289 31.823 -0.738 0.000 0.746 310 V HN 0.051 nan 8.190 nan 0.000 0.479 311 E N 0.937 120.775 120.200 -0.604 0.000 2.085 311 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 311 E C 2.093 178.407 176.600 -0.476 0.000 0.994 311 E CA 1.641 57.771 56.400 -0.451 0.000 0.801 311 E CB -0.203 29.231 29.700 -0.445 0.000 0.743 311 E HN 0.637 nan 8.360 nan 0.000 0.453 312 Q N -0.364 119.089 119.800 -0.580 0.000 2.403 312 Q HA 0.265 4.605 4.340 -0.001 0.000 0.203 312 Q C -0.146 175.624 176.000 -0.383 0.000 0.932 312 Q CA 0.136 55.660 55.803 -0.465 0.000 0.945 312 Q CB 0.537 29.008 28.738 -0.445 0.000 1.045 312 Q HN 0.213 nan 8.270 nan 0.000 0.511 313 A N 1.095 123.683 122.820 -0.386 0.000 2.477 313 A HA 0.493 4.813 4.320 -0.001 0.000 0.246 313 A C -0.168 177.165 177.584 -0.420 0.000 1.078 313 A CA 0.168 51.935 52.037 -0.450 0.000 0.770 313 A CB 0.276 19.081 19.000 -0.325 0.000 1.011 313 A HN 0.271 nan 8.150 nan 0.000 0.494 314 A N 2.117 124.562 122.820 -0.624 0.000 2.353 314 A HA 0.739 5.058 4.320 -0.001 0.000 0.299 314 A C -1.032 176.172 177.584 -0.632 0.000 1.089 314 A CA -0.410 51.212 52.037 -0.691 0.000 0.736 314 A CB 0.582 18.954 19.000 -1.047 0.000 1.195 314 A HN 0.674 nan 8.150 nan 0.000 0.447 315 F N 0.691 120.593 119.950 -0.080 0.000 2.532 315 F HA 0.779 5.306 4.527 -0.001 0.000 0.321 315 F C 0.600 176.517 175.800 0.195 0.000 1.089 315 F CA -0.448 57.549 58.000 -0.006 0.000 0.926 315 F CB 2.758 41.672 39.000 -0.143 0.000 1.168 315 F HN 0.466 nan 8.300 nan 0.000 0.459 316 T N 2.491 117.183 114.554 0.230 0.000 2.916 316 T HA 0.404 4.753 4.350 -0.001 0.000 0.298 316 T C -2.418 172.217 174.700 -0.109 0.000 1.031 316 T CA -2.136 59.978 62.100 0.023 0.000 0.993 316 T CB 1.920 70.873 68.868 0.142 0.000 1.045 316 T HN 0.222 nan 8.240 nan 0.000 0.454 317 P HA 0.060 nan 4.420 nan 0.000 0.223 317 P C 1.257 178.634 177.300 0.129 0.000 1.144 317 P CA 0.750 63.795 63.100 -0.093 0.000 0.783 317 P CB 0.044 31.637 31.700 -0.179 0.000 0.771 318 A N -0.795 122.064 122.820 0.066 0.000 2.070 318 A HA -0.138 4.182 4.320 -0.001 0.000 0.220 318 A C 1.227 179.009 177.584 0.330 0.000 1.159 318 A CA 1.091 53.247 52.037 0.199 0.000 0.656 318 A CB -1.106 17.948 19.000 0.091 0.000 0.800 318 A HN 0.143 nan 8.150 nan 0.000 0.453 319 N N 0.710 119.547 118.700 0.227 0.000 2.605 319 N HA 0.323 5.063 4.740 -0.001 0.000 0.258 319 N C -0.193 175.481 175.510 0.273 0.000 1.156 319 N CA 0.350 53.519 53.050 0.198 0.000 1.008 319 N CB 0.583 39.147 38.487 0.128 0.000 1.354 319 N HN 0.366 nan 8.380 nan 0.000 0.509 320 V N -0.786 119.258 119.914 0.218 0.000 3.234 320 V HA 0.831 4.950 4.120 -0.001 0.000 0.317 320 V C 0.356 176.440 176.094 -0.018 0.000 1.147 320 V CA -0.919 61.445 62.300 0.107 0.000 1.037 320 V CB 1.625 33.423 31.823 -0.041 0.000 1.148 320 V HN 0.104 nan 8.190 nan 0.000 0.455 321 V N -4.254 115.556 119.914 -0.173 0.000 3.130 321 V HA 0.752 4.871 4.120 -0.001 0.000 0.310 321 V C -2.983 173.009 176.094 -0.170 0.000 1.158 321 V CA -2.792 59.419 62.300 -0.149 0.000 1.029 321 V CB 1.299 33.011 31.823 -0.185 0.000 1.057 321 V HN 0.796 nan 8.190 nan 0.000 0.436 322 P HA 0.332 nan 4.420 nan 0.000 0.262 322 P C 0.949 178.185 177.300 -0.107 0.000 1.182 322 P CA 2.123 65.171 63.100 -0.087 0.000 0.761 322 P CB 0.587 32.258 31.700 -0.049 0.000 0.795 323 G N 2.579 111.328 108.800 -0.085 0.000 2.232 323 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.226 323 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.226 323 G C 0.003 174.857 174.900 -0.077 0.000 0.996 323 G CA -0.311 44.751 45.100 -0.064 0.000 0.626 323 G HN 0.495 nan 8.290 nan 0.000 0.509 324 I N 0.679 121.157 120.570 -0.155 0.000 2.533 324 I HA 0.684 4.854 4.170 -0.001 0.000 0.290 324 I C 0.575 176.598 176.117 -0.156 0.000 1.056 324 I CA -0.388 60.821 61.300 -0.153 0.000 1.057 324 I CB 2.059 39.819 38.000 -0.400 0.000 1.240 324 I HN 0.296 nan 8.210 nan 0.000 0.423 325 G N 3.834 112.591 108.800 -0.072 0.000 2.975 325 G HA2 0.611 4.570 3.960 -0.001 0.000 0.291 325 G HA3 0.611 4.570 3.960 -0.001 0.000 0.291 325 G C -1.435 173.480 174.900 0.026 0.000 1.334 325 G CA -0.485 44.471 45.100 -0.241 0.000 0.843 325 G HN 0.435 nan 8.290 nan 0.000 0.548 326 Y N -0.157 120.274 120.300 0.218 0.000 2.486 326 Y HA 0.648 5.197 4.550 -0.001 0.000 0.356 326 Y C 1.163 177.170 175.900 0.178 0.000 1.330 326 Y CA 0.051 58.268 58.100 0.196 0.000 1.557 326 Y CB 1.380 39.896 38.460 0.094 0.000 1.647 326 Y HN 0.702 nan 8.280 nan 0.000 0.585 327 S N -0.815 115.017 115.700 0.220 0.000 2.671 327 S HA 0.389 4.859 4.470 -0.001 0.000 0.277 327 S C -2.854 171.667 174.600 -0.132 0.000 1.165 327 S CA -1.384 56.850 58.200 0.057 0.000 0.822 327 S CB 1.746 64.967 63.200 0.036 0.000 1.150 327 S HN 0.349 nan 8.310 nan 0.000 0.479 328 P HA 0.190 nan 4.420 nan 0.000 0.253 328 P C -0.533 176.627 177.300 -0.232 0.000 1.508 328 P CA 0.030 62.950 63.100 -0.300 0.000 0.883 328 P CB -0.682 30.807 31.700 -0.353 0.000 1.519 329 D N 1.100 121.422 120.400 -0.130 0.000 2.412 329 D HA -0.027 4.612 4.640 -0.001 0.000 0.257 329 D C 1.260 177.537 176.300 -0.038 0.000 1.217 329 D CA 0.139 54.151 54.000 0.021 0.000 0.897 329 D CB 0.766 41.575 40.800 0.015 0.000 1.132 329 D HN 0.015 nan 8.370 nan 0.000 0.493 330 R N 3.335 123.871 120.500 0.060 0.000 2.127 330 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 330 R C 1.986 178.292 176.300 0.011 0.000 1.134 330 R CA 1.016 57.152 56.100 0.061 0.000 0.975 330 R CB -0.026 30.383 30.300 0.182 0.000 0.865 330 R HN 0.576 nan 8.270 nan 0.000 0.447 331 M N 0.174 119.778 119.600 0.006 0.000 2.077 331 M HA -0.128 4.351 4.480 -0.001 0.000 0.261 331 M C 2.343 178.503 176.300 -0.234 0.000 1.070 331 M CA 1.144 56.425 55.300 -0.032 0.000 1.125 331 M CB -0.826 31.849 32.600 0.125 0.000 1.339 331 M HN 0.143 nan 8.290 nan 0.000 0.409 332 L N 1.233 122.101 121.223 -0.593 0.000 2.043 332 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 332 L C 2.493 179.140 176.870 -0.372 0.000 1.075 332 L CA 1.902 56.277 54.840 -0.775 0.000 0.752 332 L CB -0.842 40.658 42.059 -0.932 0.000 0.891 332 L HN 0.328 nan 8.230 nan 0.000 0.432 333 Q N -0.323 119.326 119.800 -0.250 0.000 2.061 333 Q HA -0.165 4.174 4.340 -0.001 0.000 0.204 333 Q C 2.139 178.079 176.000 -0.100 0.000 0.984 333 Q CA 1.782 57.486 55.803 -0.166 0.000 0.846 333 Q CB -0.855 27.828 28.738 -0.092 0.000 0.902 333 Q HN 0.699 nan 8.270 nan 0.000 0.421 334 G N 1.031 109.799 108.800 -0.053 0.000 2.422 334 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.218 334 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.218 334 G C 1.496 176.417 174.900 0.035 0.000 1.146 334 G CA 0.556 45.669 45.100 0.022 0.000 0.769 334 G HN 0.279 nan 8.290 nan 0.000 0.547 335 R N -0.077 120.398 120.500 -0.042 0.000 2.127 335 R HA 0.023 4.362 4.340 -0.001 0.000 0.238 335 R C 2.516 178.814 176.300 -0.003 0.000 1.134 335 R CA 0.843 56.955 56.100 0.020 0.000 0.975 335 R CB -0.485 29.762 30.300 -0.089 0.000 0.865 335 R HN 0.342 nan 8.270 nan 0.000 0.447 336 L N -0.330 120.836 121.223 -0.095 0.000 2.127 336 L HA -0.212 4.128 4.340 -0.001 0.000 0.211 336 L C 2.272 179.156 176.870 0.023 0.000 1.089 336 L CA 1.201 55.968 54.840 -0.120 0.000 0.757 336 L CB -0.407 41.501 42.059 -0.253 0.000 0.899 336 L HN 0.187 nan 8.230 nan 0.000 0.434 337 F N -0.174 119.742 119.950 -0.057 0.000 2.188 337 F HA -0.096 4.431 4.527 -0.000 0.000 0.289 337 F C 2.770 178.559 175.800 -0.018 0.000 1.082 337 F CA 1.389 59.372 58.000 -0.029 0.000 1.282 337 F CB -0.472 38.510 39.000 -0.030 0.000 1.060 337 F HN -0.086 nan 8.300 nan 0.000 0.493 338 S N -0.726 114.772 115.700 -0.335 0.000 2.383 338 S HA -0.201 4.268 4.470 -0.001 0.000 0.227 338 S C 2.084 176.382 174.600 -0.502 0.000 1.026 338 S CA 1.454 59.307 58.200 -0.577 0.000 0.981 338 S CB -0.784 62.245 63.200 -0.284 0.000 0.818 338 S HN 0.540 nan 8.310 nan 0.000 0.472 339 Y N 1.246 121.265 120.300 -0.468 0.000 2.163 339 Y HA 0.068 4.618 4.550 -0.001 0.000 0.288 339 Y C 2.912 178.219 175.900 -0.988 0.000 1.136 339 Y CA 0.897 58.626 58.100 -0.619 0.000 1.147 339 Y CB -0.939 37.262 38.460 -0.431 0.000 0.987 339 Y HN 0.414 nan 8.280 nan 0.000 0.509 340 G N -0.429 108.136 108.800 -0.392 0.000 2.442 340 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.219 340 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.219 340 G C 1.158 175.912 174.900 -0.244 0.000 1.141 340 G CA 1.445 46.425 45.100 -0.201 0.000 0.763 340 G HN 0.399 nan 8.290 nan 0.000 0.554 341 D N -0.367 119.794 120.400 -0.399 0.000 2.084 341 D HA -0.123 4.517 4.640 -0.001 0.000 0.194 341 D C 2.485 178.636 176.300 -0.249 0.000 0.990 341 D CA 1.813 55.577 54.000 -0.393 0.000 0.826 341 D CB -0.470 39.803 40.800 -0.877 0.000 0.971 341 D HN 0.173 nan 8.370 nan 0.000 0.453 342 T N -1.739 112.619 114.554 -0.327 0.000 2.867 342 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 342 T C 1.543 176.189 174.700 -0.090 0.000 1.057 342 T CA 1.347 63.345 62.100 -0.170 0.000 1.136 342 T CB -0.395 68.342 68.868 -0.219 0.000 0.874 342 T HN 0.348 nan 8.240 nan 0.000 0.466 343 H N 0.219 119.113 119.070 -0.293 0.000 2.353 343 H HA 0.006 4.561 4.556 -0.001 0.000 0.300 343 H C 2.722 177.765 175.328 -0.474 0.000 1.090 343 H CA 1.105 56.812 56.048 -0.568 0.000 1.327 343 H CB 0.080 29.142 29.762 -1.167 0.000 1.383 343 H HN 0.243 nan 8.280 nan 0.000 0.508 344 R N -0.023 120.418 120.500 -0.100 0.000 2.105 344 R HA -0.200 4.140 4.340 -0.001 0.000 0.239 344 R C 2.129 178.461 176.300 0.052 0.000 1.135 344 R CA 1.725 57.866 56.100 0.069 0.000 0.967 344 R CB -0.368 30.014 30.300 0.136 0.000 0.861 344 R HN 0.392 nan 8.270 nan 0.000 0.442 345 Y N 1.216 121.478 120.300 -0.063 0.000 2.130 345 Y HA -0.154 4.396 4.550 -0.001 0.000 0.287 345 Y C 2.472 178.328 175.900 -0.074 0.000 1.124 345 Y CA 1.421 59.485 58.100 -0.060 0.000 1.118 345 Y CB -0.276 38.144 38.460 -0.066 0.000 0.994 345 Y HN -0.178 nan 8.280 nan 0.000 0.497 346 R N -0.174 120.166 120.500 -0.266 0.000 2.105 346 R HA -0.133 4.207 4.340 -0.001 0.000 0.239 346 R C 1.455 177.595 176.300 -0.266 0.000 1.135 346 R CA 2.190 58.111 56.100 -0.300 0.000 0.967 346 R CB -0.230 30.007 30.300 -0.105 0.000 0.861 346 R HN 0.528 nan 8.270 nan 0.000 0.442 347 L N -1.754 119.340 121.223 -0.214 0.000 2.840 347 L HA 0.375 4.715 4.340 -0.001 0.000 0.249 347 L C 0.461 177.294 176.870 -0.060 0.000 1.119 347 L CA 0.068 54.820 54.840 -0.147 0.000 0.930 347 L CB 1.323 43.275 42.059 -0.178 0.000 1.295 347 L HN 0.395 nan 8.230 nan 0.000 0.534 348 G N 0.038 108.811 108.800 -0.046 0.000 2.663 348 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.686 348 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.686 348 G C 0.147 175.164 174.900 0.195 0.000 1.246 348 G CA -0.344 44.784 45.100 0.046 0.000 0.795 348 G HN -0.248 nan 8.290 nan 0.000 0.627 349 V N 0.643 120.681 119.914 0.207 0.000 2.469 349 V HA -0.108 4.012 4.120 -0.001 0.000 0.251 349 V C 1.927 178.149 176.094 0.214 0.000 1.064 349 V CA 2.503 64.952 62.300 0.248 0.000 1.066 349 V CB -0.324 31.617 31.823 0.197 0.000 0.667 349 V HN 0.666 nan 8.190 nan 0.000 0.461 350 N N -0.247 118.553 118.700 0.167 0.000 2.346 350 N HA 0.020 4.759 4.740 -0.001 0.000 0.225 350 N C 1.217 176.736 175.510 0.016 0.000 1.144 350 N CA 0.602 53.695 53.050 0.072 0.000 0.837 350 N CB -0.170 38.379 38.487 0.104 0.000 1.069 350 N HN 0.877 nan 8.380 nan 0.000 0.487 351 Y N 0.703 120.984 120.300 -0.030 0.000 2.315 351 Y HA 0.054 4.603 4.550 -0.001 0.000 0.288 351 Y C -1.098 174.717 175.900 -0.143 0.000 1.154 351 Y CA 0.382 58.422 58.100 -0.099 0.000 1.229 351 Y CB -1.638 36.748 38.460 -0.123 0.000 0.980 351 Y HN -0.009 nan 8.280 nan 0.000 0.540 352 P HA -0.115 nan 4.420 nan 0.000 0.231 352 P C 0.723 177.811 177.300 -0.354 0.000 1.158 352 P CA 1.535 64.322 63.100 -0.523 0.000 0.763 352 P CB -0.062 31.284 31.700 -0.589 0.000 0.805 353 Q N -1.115 118.547 119.800 -0.230 0.000 2.392 353 Q HA 0.140 4.480 4.340 -0.001 0.000 0.203 353 Q C 0.550 176.470 176.000 -0.132 0.000 0.917 353 Q CA -0.119 55.583 55.803 -0.169 0.000 0.939 353 Q CB 0.078 28.772 28.738 -0.073 0.000 1.063 353 Q HN 0.331 nan 8.270 nan 0.000 0.516 354 I N 2.109 122.601 120.570 -0.130 0.000 2.496 354 I HA -0.004 4.166 4.170 -0.001 0.000 0.285 354 I C -1.621 174.404 176.117 -0.155 0.000 1.080 354 I CA -1.748 59.482 61.300 -0.117 0.000 1.404 354 I CB 0.945 38.876 38.000 -0.116 0.000 1.403 354 I HN -0.112 nan 8.210 nan 0.000 0.539 355 P HA -0.188 nan 4.420 nan 0.000 0.215 355 P C 1.716 178.913 177.300 -0.173 0.000 1.153 355 P CA 0.897 63.907 63.100 -0.151 0.000 0.853 355 P CB 0.235 31.862 31.700 -0.122 0.000 0.788 356 V N -0.106 119.687 119.914 -0.202 0.000 2.594 356 V HA -0.190 3.930 4.120 -0.001 0.000 0.253 356 V C 1.531 177.515 176.094 -0.183 0.000 1.069 356 V CA 1.993 64.144 62.300 -0.250 0.000 1.082 356 V CB -0.946 30.539 31.823 -0.563 0.000 0.680 356 V HN 0.111 nan 8.190 nan 0.000 0.469 357 N N -0.329 118.240 118.700 -0.217 0.000 2.373 357 N HA 0.053 4.792 4.740 -0.001 0.000 0.181 357 N C 0.598 176.000 175.510 -0.180 0.000 1.082 357 N CA 0.247 53.167 53.050 -0.215 0.000 0.885 357 N CB 0.018 38.370 38.487 -0.225 0.000 0.977 357 N HN 0.525 nan 8.380 nan 0.000 0.462 358 K N 2.101 122.389 120.400 -0.188 0.000 2.382 358 K HA 0.144 4.464 4.320 -0.001 0.000 0.275 358 K C -2.259 174.231 176.600 -0.182 0.000 1.009 358 K CA -1.278 54.847 56.287 -0.270 0.000 0.970 358 K CB 0.248 32.590 32.500 -0.265 0.000 0.934 358 K HN 0.017 nan 8.250 nan 0.000 0.479 359 P HA 0.120 nan 4.420 nan 0.000 0.272 359 P C -0.207 177.051 177.300 -0.071 0.000 1.223 359 P CA -0.199 62.831 63.100 -0.116 0.000 0.784 359 P CB 0.727 32.318 31.700 -0.182 0.000 0.923 360 R N 0.292 120.795 120.500 0.005 0.000 2.312 360 R HA 0.141 4.481 4.340 -0.001 0.000 0.205 360 R C 0.506 176.822 176.300 0.028 0.000 0.904 360 R CA 0.307 56.385 56.100 -0.037 0.000 1.052 360 R CB -1.102 29.148 30.300 -0.084 0.000 1.014 360 R HN 0.655 nan 8.270 nan 0.000 0.503 361 C N -1.197 118.145 119.300 0.071 0.000 2.345 361 C HA 0.740 5.199 4.460 -0.001 0.000 0.370 361 C C -2.280 172.788 174.990 0.130 0.000 1.209 361 C CA -2.769 56.300 59.018 0.085 0.000 2.133 361 C CB 1.431 29.223 27.740 0.086 0.000 2.293 361 C HN 0.094 nan 8.230 nan 0.000 0.544 362 P HA 0.384 nan 4.420 nan 0.000 0.268 362 P C -0.866 176.476 177.300 0.069 0.000 1.205 362 P CA 0.363 63.477 63.100 0.023 0.000 0.771 362 P CB 0.002 31.734 31.700 0.053 0.000 0.858 363 F N -0.567 119.223 119.950 -0.267 0.000 2.591 363 F HA 0.625 5.152 4.527 -0.001 0.000 0.309 363 F C -0.774 174.750 175.800 -0.460 0.000 1.098 363 F CA -0.731 57.133 58.000 -0.228 0.000 0.937 363 F CB 1.748 40.633 39.000 -0.192 0.000 1.250 363 F HN 0.255 nan 8.300 nan 0.000 0.447 364 H N 1.760 120.959 119.070 0.217 0.000 3.059 364 H HA 0.264 4.819 4.556 -0.001 0.000 0.302 364 H C -1.242 174.358 175.328 0.454 0.000 1.264 364 H CA -0.519 55.739 56.048 0.350 0.000 1.615 364 H CB 1.725 31.652 29.762 0.275 0.000 1.795 364 H HN 0.789 nan 8.280 nan 0.000 0.556 365 S N 1.216 117.247 115.700 0.552 0.000 2.578 365 S HA 0.170 4.639 4.470 -0.001 0.000 0.283 365 S C 1.332 175.994 174.600 0.103 0.000 1.195 365 S CA -0.216 58.147 58.200 0.272 0.000 1.050 365 S CB 1.068 64.433 63.200 0.276 0.000 1.012 365 S HN 0.625 nan 8.310 nan 0.000 0.511 366 S N 2.875 118.390 115.700 -0.309 0.000 2.561 366 S HA 0.111 4.581 4.470 -0.001 0.000 0.225 366 S C 0.692 175.191 174.600 -0.168 0.000 0.977 366 S CA -0.248 57.691 58.200 -0.435 0.000 0.926 366 S CB -0.326 62.476 63.200 -0.662 0.000 0.769 366 S HN 0.524 nan 8.310 nan 0.000 0.533 367 S N 2.361 118.032 115.700 -0.048 0.000 2.573 367 S HA 0.430 4.900 4.470 -0.001 0.000 0.277 367 S C 0.222 174.804 174.600 -0.030 0.000 1.346 367 S CA -0.293 57.911 58.200 0.006 0.000 1.034 367 S CB 0.305 63.554 63.200 0.082 0.000 0.879 367 S HN 0.392 nan 8.310 nan 0.000 0.528 368 R N 1.367 121.857 120.500 -0.017 0.000 2.740 368 R HA 0.447 4.787 4.340 -0.001 0.000 0.273 368 R C -0.523 175.836 176.300 0.097 0.000 0.998 368 R CA -0.549 55.522 56.100 -0.050 0.000 0.900 368 R CB 1.249 31.444 30.300 -0.176 0.000 1.223 368 R HN 0.745 nan 8.270 nan 0.000 0.466 369 D N -0.012 120.502 120.400 0.190 0.000 3.632 369 D HA -0.176 4.463 4.640 -0.001 0.000 0.193 369 D C 0.385 176.764 176.300 0.132 0.000 1.293 369 D CA 1.919 56.003 54.000 0.140 0.000 1.100 369 D CB -1.121 39.722 40.800 0.071 0.000 0.619 369 D HN 0.903 nan 8.370 nan 0.000 0.733 370 G N -1.644 107.206 108.800 0.084 0.000 2.819 370 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.682 370 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.682 370 G C -0.104 174.855 174.900 0.098 0.000 1.481 370 G CA 0.007 45.169 45.100 0.103 0.000 0.904 370 G HN 0.562 nan 8.290 nan 0.000 0.563 374 N N 2.277 120.998 118.700 0.035 0.000 2.446 374 N HA 0.150 4.890 4.740 -0.001 0.000 0.179 374 N C 1.031 176.491 175.510 -0.084 0.000 1.054 374 N CA 1.020 54.073 53.050 0.004 0.000 0.905 374 N CB 0.238 38.746 38.487 0.035 0.000 0.973 374 N HN 1.219 nan 8.380 nan 0.000 0.448 375 G N 0.155 108.794 108.800 -0.268 0.000 2.147 375 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.244 375 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.244 375 G C 0.485 174.990 174.900 -0.658 0.000 1.005 375 G CA 0.494 45.275 45.100 -0.532 0.000 0.713 375 G HN 0.675 nan 8.290 nan 0.000 0.515 376 Y N -0.258 119.691 120.300 -0.586 0.000 2.241 376 Y HA -0.122 4.427 4.550 -0.001 0.000 0.286 376 Y C 2.245 177.996 175.900 -0.249 0.000 1.166 376 Y CA 1.698 59.608 58.100 -0.317 0.000 1.203 376 Y CB -0.815 37.541 38.460 -0.174 0.000 0.977 376 Y HN 0.613 nan 8.280 nan 0.000 0.529 377 Y N 0.139 119.931 120.300 -0.847 0.000 2.578 377 Y HA 0.485 5.035 4.550 -0.001 0.000 0.297 377 Y C 1.767 177.532 175.900 -0.224 0.000 1.176 377 Y CA -0.960 56.804 58.100 -0.559 0.000 1.315 377 Y CB -1.120 36.938 38.460 -0.670 0.000 1.031 377 Y HN 0.339 nan 8.280 nan 0.000 0.524 378 G N 0.970 109.768 108.800 -0.003 0.000 2.634 378 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.309 378 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.309 378 G C 1.125 176.102 174.900 0.128 0.000 1.265 378 G CA 1.031 46.165 45.100 0.056 0.000 0.998 378 G HN 0.489 nan 8.290 nan 0.000 0.551 379 S N 0.287 116.022 115.700 0.058 0.000 2.650 379 S HA 0.291 4.760 4.470 -0.001 0.000 0.219 379 S C 0.847 175.453 174.600 0.011 0.000 0.960 379 S CA 0.428 58.650 58.200 0.037 0.000 0.925 379 S CB 0.060 63.270 63.200 0.016 0.000 0.775 379 S HN 0.685 nan 8.310 nan 0.000 0.525 380 L N 3.935 125.160 121.223 0.004 0.000 2.483 380 L HA 0.092 4.431 4.340 -0.001 0.000 0.276 380 L C 0.773 177.606 176.870 -0.060 0.000 1.213 380 L CA -0.128 54.679 54.840 -0.056 0.000 0.843 380 L CB 0.277 42.291 42.059 -0.075 0.000 1.107 380 L HN 0.273 nan 8.230 nan 0.000 0.487 381 Q N 3.205 122.947 119.800 -0.097 0.000 2.354 381 Q HA -0.097 4.243 4.340 -0.001 0.000 0.310 381 Q C -0.376 175.633 176.000 0.015 0.000 1.104 381 Q CA 0.540 56.295 55.803 -0.080 0.000 0.968 381 Q CB -0.167 28.419 28.738 -0.255 0.000 1.251 381 Q HN 0.807 nan 8.270 nan 0.000 0.411 382 N N 0.980 119.739 118.700 0.099 0.000 2.282 382 N HA 0.127 4.867 4.740 -0.001 0.000 0.240 382 N C -0.938 174.682 175.510 0.184 0.000 1.182 382 N CA -0.367 52.758 53.050 0.125 0.000 0.874 382 N CB 0.024 38.527 38.487 0.027 0.000 1.126 382 N HN 0.639 nan 8.380 nan 0.000 0.516 383 Y N -2.327 118.026 120.300 0.089 0.000 2.655 383 Y HA 0.833 5.383 4.550 -0.001 0.000 0.336 383 Y C -0.666 175.289 175.900 0.091 0.000 1.154 383 Y CA -1.124 57.001 58.100 0.041 0.000 1.055 383 Y CB 0.926 39.398 38.460 0.021 0.000 1.295 383 Y HN 0.045 nan 8.280 nan 0.000 0.465 384 T N -0.618 114.044 114.554 0.179 0.000 2.868 384 T HA 0.684 5.033 4.350 -0.001 0.000 0.306 384 T C -2.780 172.031 174.700 0.186 0.000 1.224 384 T CA -1.346 60.830 62.100 0.126 0.000 1.012 384 T CB 1.227 70.132 68.868 0.063 0.000 1.221 384 T HN 0.863 nan 8.240 nan 0.000 0.499 385 P HA 0.624 nan 4.420 nan 0.000 0.275 385 P C -0.800 176.594 177.300 0.158 0.000 1.266 385 P CA -0.454 62.712 63.100 0.110 0.000 0.793 385 P CB 0.858 32.606 31.700 0.080 0.000 1.074 386 S N -1.683 114.067 115.700 0.084 0.000 2.535 386 S HA 0.297 4.766 4.470 -0.001 0.000 0.272 386 S C 0.521 175.146 174.600 0.042 0.000 1.149 386 S CA -0.529 57.719 58.200 0.081 0.000 0.888 386 S CB 0.965 64.124 63.200 -0.069 0.000 1.110 386 S HN 0.331 nan 8.310 nan 0.000 0.463 387 S N 2.586 118.319 115.700 0.054 0.000 2.527 387 S HA 0.286 4.755 4.470 -0.001 0.000 0.222 387 S C 0.567 175.172 174.600 0.008 0.000 0.985 387 S CA 0.155 58.372 58.200 0.028 0.000 0.921 387 S CB -0.323 62.898 63.200 0.034 0.000 0.772 387 S HN 0.542 nan 8.310 nan 0.000 0.529 388 L N 1.621 122.844 121.223 0.000 0.000 2.387 388 L HA 0.408 4.747 4.340 -0.001 0.000 0.266 388 L C -2.240 174.595 176.870 -0.059 0.000 1.059 388 L CA -2.571 52.254 54.840 -0.024 0.000 0.801 388 L CB -0.280 41.767 42.059 -0.019 0.000 1.223 388 L HN -0.108 nan 8.230 nan 0.000 0.456 389 P HA 0.152 nan 4.420 nan 0.000 0.266 389 P C -0.117 177.091 177.300 -0.153 0.000 1.186 389 P CA 0.243 63.282 63.100 -0.101 0.000 0.767 389 P CB 0.504 32.145 31.700 -0.099 0.000 0.820 390 G N 0.537 109.229 108.800 -0.180 0.000 2.393 390 G HA2 0.209 4.169 3.960 -0.001 0.000 0.264 390 G HA3 0.209 4.169 3.960 -0.001 0.000 0.264 390 G C -1.616 173.132 174.900 -0.252 0.000 1.221 390 G CA -0.740 44.202 45.100 -0.265 0.000 0.912 390 G HN 0.286 nan 8.290 nan 0.000 0.483 391 Y N 1.865 122.091 120.300 -0.125 0.000 2.569 391 Y HA 0.387 4.936 4.550 -0.001 0.000 0.332 391 Y C 0.760 176.626 175.900 -0.057 0.000 1.120 391 Y CA 0.179 58.231 58.100 -0.079 0.000 1.416 391 Y CB 0.838 39.265 38.460 -0.055 0.000 1.210 391 Y HN -0.084 nan 8.280 nan 0.000 0.528 392 K N 4.285 124.739 120.400 0.091 0.000 2.265 392 K HA 0.244 4.563 4.320 -0.001 0.000 0.267 392 K C -0.278 176.368 176.600 0.077 0.000 0.994 392 K CA -0.615 55.706 56.287 0.056 0.000 0.860 392 K CB 1.408 33.914 32.500 0.011 0.000 1.099 392 K HN 0.718 nan 8.250 nan 0.000 0.448 393 E N 1.107 121.345 120.200 0.064 0.000 2.418 393 E HA -0.060 4.289 4.350 -0.001 0.000 0.261 393 E C -0.402 176.225 176.600 0.045 0.000 1.070 393 E CA 0.130 56.564 56.400 0.056 0.000 0.931 393 E CB 0.538 30.264 29.700 0.043 0.000 0.954 393 E HN 0.261 nan 8.360 nan 0.000 0.439 394 D N 1.942 122.369 120.400 0.045 0.000 2.485 394 D HA 0.084 4.724 4.640 -0.001 0.000 0.221 394 D C -0.059 176.257 176.300 0.027 0.000 1.112 394 D CA -0.194 53.826 54.000 0.034 0.000 0.911 394 D CB 0.496 41.319 40.800 0.037 0.000 1.019 394 D HN 0.235 nan 8.370 nan 0.000 0.516 395 K N 0.602 121.016 120.400 0.023 0.000 2.362 395 K HA -0.094 4.225 4.320 -0.001 0.000 0.200 395 K C 1.937 178.545 176.600 0.014 0.000 1.046 395 K CA 0.864 57.162 56.287 0.019 0.000 0.952 395 K CB 0.162 32.673 32.500 0.017 0.000 0.753 395 K HN 0.353 nan 8.250 nan 0.000 0.466 396 S N 0.675 116.383 115.700 0.013 0.000 2.442 396 S HA -0.088 4.381 4.470 -0.001 0.000 0.236 396 S C 2.038 176.642 174.600 0.005 0.000 1.007 396 S CA 0.872 59.078 58.200 0.009 0.000 0.965 396 S CB -0.142 63.063 63.200 0.008 0.000 0.773 396 S HN 0.264 nan 8.310 nan 0.000 0.504 397 A N 1.299 124.124 122.820 0.007 0.000 2.238 397 A HA 0.248 4.568 4.320 -0.001 0.000 0.208 397 A C 1.170 178.753 177.584 -0.003 0.000 1.177 397 A CA -0.285 51.752 52.037 -0.000 0.000 0.804 397 A CB -0.564 18.440 19.000 0.006 0.000 0.823 397 A HN 0.600 nan 8.150 nan 0.000 0.482 398 R N 0.931 121.434 120.500 0.004 0.000 2.640 398 R HA 0.014 4.354 4.340 -0.001 0.000 0.270 398 R C -0.944 175.355 176.300 -0.001 0.000 1.024 398 R CA -0.172 55.933 56.100 0.008 0.000 1.085 398 R CB 0.207 30.515 30.300 0.012 0.000 0.963 398 R HN 0.203 nan 8.270 nan 0.000 0.426 399 D N 4.568 124.969 120.400 0.002 0.000 2.390 399 D HA 0.182 4.822 4.640 -0.001 0.000 0.249 399 D C -2.058 174.245 176.300 0.005 0.000 1.144 399 D CA -1.516 52.480 54.000 -0.008 0.000 0.880 399 D CB 1.028 41.831 40.800 0.005 0.000 1.182 399 D HN 0.352 nan 8.370 nan 0.000 0.451 400 P HA 0.079 nan 4.420 nan 0.000 0.270 400 P C -0.310 177.012 177.300 0.037 0.000 1.223 400 P CA -0.259 62.844 63.100 0.004 0.000 0.785 400 P CB 0.428 32.118 31.700 -0.017 0.000 0.923 401 K N 0.603 121.027 120.400 0.040 0.000 2.559 401 K HA 0.044 4.363 4.320 -0.001 0.000 0.279 401 K C -0.394 176.290 176.600 0.139 0.000 0.967 401 K CA 0.695 57.019 56.287 0.061 0.000 1.000 401 K CB -0.059 32.450 32.500 0.014 0.000 0.890 401 K HN 0.359 nan 8.250 nan 0.000 0.501 402 F N 4.084 124.002 119.950 -0.053 0.000 2.500 402 F HA 0.228 4.755 4.527 -0.000 0.000 0.349 402 F C -0.630 175.099 175.800 -0.118 0.000 1.127 402 F CA -1.627 56.341 58.000 -0.053 0.000 0.998 402 F CB 0.561 39.572 39.000 0.019 0.000 1.237 402 F HN 0.353 nan 8.300 nan 0.000 0.439 403 N N 6.324 124.792 118.700 -0.388 0.000 2.401 403 N HA 0.155 4.895 4.740 -0.001 0.000 0.255 403 N C 0.919 175.939 175.510 -0.816 0.000 1.110 403 N CA 0.052 52.716 53.050 -0.644 0.000 0.949 403 N CB 0.755 38.779 38.487 -0.772 0.000 1.110 403 N HN 0.862 nan 8.380 nan 0.000 0.490 404 L N 2.634 123.446 121.223 -0.684 0.000 2.275 404 L HA -0.088 4.252 4.340 -0.001 0.000 0.215 404 L C 2.104 178.946 176.870 -0.047 0.000 1.119 404 L CA 0.803 55.359 54.840 -0.472 0.000 0.790 404 L CB -0.353 41.570 42.059 -0.226 0.000 0.919 404 L HN 0.591 nan 8.230 nan 0.000 0.443 405 A N -0.603 122.150 122.820 -0.112 0.000 2.076 405 A HA -0.232 4.088 4.320 -0.001 0.000 0.220 405 A C 1.875 179.591 177.584 0.220 0.000 1.160 405 A CA 1.346 53.467 52.037 0.139 0.000 0.653 405 A CB -0.910 18.072 19.000 -0.030 0.000 0.801 405 A HN 0.543 nan 8.150 nan 0.000 0.455 406 H N -1.016 118.085 119.070 0.052 0.000 2.546 406 H HA 0.085 4.641 4.556 -0.001 0.000 0.277 406 H C 1.680 177.123 175.328 0.191 0.000 1.004 406 H CA 1.024 57.153 56.048 0.135 0.000 1.231 406 H CB -0.005 29.885 29.762 0.213 0.000 1.382 406 H HN 0.778 nan 8.280 nan 0.000 0.580 407 I N -2.064 118.658 120.570 0.254 0.000 4.592 407 I HA 0.260 4.429 4.170 -0.001 0.000 0.329 407 I C 0.073 176.220 176.117 0.050 0.000 1.309 407 I CA -0.325 61.100 61.300 0.207 0.000 1.243 407 I CB 0.878 39.034 38.000 0.260 0.000 1.241 407 I HN 0.038 nan 8.210 nan 0.000 0.434 408 E N 0.947 121.150 120.200 0.005 0.000 2.456 408 E HA 0.447 4.796 4.350 -0.001 0.000 0.278 408 E C -0.904 175.556 176.600 -0.233 0.000 1.034 408 E CA -0.951 55.347 56.400 -0.168 0.000 0.846 408 E CB 1.504 31.012 29.700 -0.320 0.000 1.460 408 E HN -0.068 nan 8.360 nan 0.000 0.463 409 K N -0.413 119.713 120.400 -0.457 0.000 2.391 409 K HA 0.216 4.536 4.320 -0.001 0.000 0.197 409 K C -0.358 175.674 176.600 -0.946 0.000 1.087 409 K CA 0.276 56.289 56.287 -0.457 0.000 1.012 409 K CB 0.822 33.185 32.500 -0.229 0.000 0.925 409 K HN 0.392 nan 8.250 nan 0.000 0.547 410 E N -0.382 119.106 120.200 -1.188 0.000 2.277 410 E HA 0.329 4.679 4.350 -0.001 0.000 0.266 410 E C -0.681 175.164 176.600 -1.259 0.000 0.901 410 E CA -0.516 55.228 56.400 -1.093 0.000 0.782 410 E CB 1.339 30.710 29.700 -0.549 0.000 1.228 410 E HN -0.030 nan 8.360 nan 0.000 0.424 411 F N -0.271 119.631 119.950 -0.080 0.000 2.915 411 F HA 0.190 4.717 4.527 -0.001 0.000 0.347 411 F C 0.202 176.050 175.800 0.081 0.000 1.104 411 F CA -0.512 57.451 58.000 -0.062 0.000 1.126 411 F CB 0.794 39.751 39.000 -0.072 0.000 1.145 411 F HN 0.273 nan 8.300 nan 0.000 0.541 412 E N 1.226 121.631 120.200 0.343 0.000 2.398 412 E HA 0.181 4.531 4.350 -0.001 0.000 0.263 412 E C -0.090 176.791 176.600 0.468 0.000 1.046 412 E CA -0.112 56.487 56.400 0.331 0.000 0.908 412 E CB 0.972 30.787 29.700 0.192 0.000 0.963 412 E HN -0.130 nan 8.360 nan 0.000 0.431 413 V N 3.852 123.933 119.914 0.279 0.000 2.479 413 V HA 0.162 4.281 4.120 -0.001 0.000 0.281 413 V C -0.618 175.666 176.094 0.317 0.000 1.031 413 V CA 0.274 62.752 62.300 0.296 0.000 1.038 413 V CB -0.401 31.523 31.823 0.168 0.000 0.981 413 V HN 0.571 nan 8.190 nan 0.000 0.478 414 W N 4.679 126.041 121.300 0.102 0.000 2.982 414 W HA 0.349 5.009 4.660 0.000 0.000 0.344 414 W C -0.947 175.474 176.519 -0.163 0.000 1.215 414 W CA -1.416 55.770 57.345 -0.265 0.000 1.182 414 W CB 1.310 30.191 29.460 -0.965 0.000 1.437 414 W HN 0.542 nan 8.180 nan 0.000 0.570 415 N N 2.115 120.595 118.700 -0.367 0.000 2.719 415 N HA 0.120 4.859 4.740 -0.001 0.000 0.243 415 N C -1.040 174.137 175.510 -0.555 0.000 1.104 415 N CA -0.123 52.710 53.050 -0.361 0.000 0.981 415 N CB -0.223 38.052 38.487 -0.353 0.000 1.290 415 N HN 0.286 nan 8.380 nan 0.000 0.513 416 W N 1.067 122.285 121.300 -0.137 0.000 2.345 416 W HA 0.157 4.817 4.660 -0.001 0.000 0.308 416 W C 0.660 177.139 176.519 -0.066 0.000 1.273 416 W CA -0.615 56.693 57.345 -0.061 0.000 1.243 416 W CB 0.578 30.079 29.460 0.067 0.000 1.260 416 W HN 0.330 nan 8.180 nan 0.000 0.509 417 D N 2.977 123.430 120.400 0.088 0.000 2.389 417 D HA -0.151 4.489 4.640 -0.001 0.000 0.263 417 D C 0.725 177.171 176.300 0.243 0.000 1.255 417 D CA 0.431 54.498 54.000 0.113 0.000 0.914 417 D CB 0.298 41.127 40.800 0.048 0.000 1.116 417 D HN 0.522 nan 8.370 nan 0.000 0.502 418 Y N 4.099 124.472 120.300 0.122 0.000 2.274 418 Y HA -0.175 4.374 4.550 -0.000 0.000 0.290 418 Y C 2.147 178.128 175.900 0.134 0.000 1.145 418 Y CA 0.935 59.117 58.100 0.137 0.000 1.203 418 Y CB 0.340 38.865 38.460 0.107 0.000 0.984 418 Y HN 0.410 nan 8.280 nan 0.000 0.533 419 R N -0.438 120.267 120.500 0.341 0.000 2.148 419 R HA -0.128 4.212 4.340 -0.001 0.000 0.227 419 R C 2.326 178.742 176.300 0.193 0.000 1.103 419 R CA 0.835 57.093 56.100 0.262 0.000 0.983 419 R CB -0.343 30.087 30.300 0.216 0.000 0.874 419 R HN 0.333 nan 8.270 nan 0.000 0.451 420 A N 0.872 123.802 122.820 0.183 0.000 2.014 420 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 420 A C 1.657 179.321 177.584 0.133 0.000 1.163 420 A CA 1.569 53.695 52.037 0.149 0.000 0.652 420 A CB -0.187 18.913 19.000 0.166 0.000 0.808 420 A HN 0.276 nan 8.150 nan 0.000 0.449 421 D N -0.990 119.501 120.400 0.152 0.000 2.183 421 D HA -0.035 4.604 4.640 -0.001 0.000 0.205 421 D C 0.177 176.550 176.300 0.122 0.000 0.962 421 D CA 0.891 54.947 54.000 0.094 0.000 0.849 421 D CB 0.213 41.025 40.800 0.019 0.000 0.978 421 D HN 0.330 nan 8.370 nan 0.000 0.488 422 D N -0.981 119.544 120.400 0.208 0.000 2.970 422 D HA 0.113 4.753 4.640 -0.001 0.000 0.230 422 D C -1.047 175.264 176.300 0.017 0.000 1.276 422 D CA -0.340 53.755 54.000 0.158 0.000 0.910 422 D CB 1.677 42.678 40.800 0.334 0.000 1.590 422 D HN 0.044 nan 8.370 nan 0.000 0.551 423 S N 1.957 117.523 115.700 -0.222 0.000 2.902 423 S HA 0.118 4.588 4.470 -0.001 0.000 0.250 423 S C -0.022 173.939 174.600 -1.065 0.000 1.046 423 S CA -0.676 57.055 58.200 -0.783 0.000 1.069 423 S CB 0.239 63.177 63.200 -0.437 0.000 0.967 423 S HN 0.323 nan 8.310 nan 0.000 0.530 424 D N 1.620 121.689 120.400 -0.553 0.000 2.619 424 D HA 0.229 4.868 4.640 -0.001 0.000 0.224 424 D C 0.224 176.338 176.300 -0.311 0.000 1.133 424 D CA -0.597 53.217 54.000 -0.310 0.000 1.017 424 D CB -0.475 40.303 40.800 -0.036 0.000 1.077 424 D HN 0.516 nan 8.370 nan 0.000 0.503 425 Y N -0.045 120.020 120.300 -0.392 0.000 2.475 425 Y HA -0.044 4.506 4.550 -0.001 0.000 0.289 425 Y C 0.942 176.485 175.900 -0.595 0.000 1.121 425 Y CA 0.323 58.032 58.100 -0.651 0.000 1.257 425 Y CB 0.129 37.885 38.460 -1.172 0.000 1.026 425 Y HN 0.327 nan 8.280 nan 0.000 0.555 426 Y N -2.179 118.205 120.300 0.140 0.000 2.535 426 Y HA 0.019 4.568 4.550 -0.001 0.000 0.264 426 Y C 2.263 178.225 175.900 0.104 0.000 1.087 426 Y CA 0.197 58.366 58.100 0.116 0.000 1.285 426 Y CB -0.223 38.303 38.460 0.111 0.000 1.200 426 Y HN -0.111 nan 8.280 nan 0.000 0.514 427 T N 0.543 115.228 114.554 0.218 0.000 2.607 427 T HA -0.243 4.107 4.350 -0.001 0.000 0.267 427 T C 1.740 176.542 174.700 0.171 0.000 1.049 427 T CA 1.966 64.203 62.100 0.227 0.000 1.162 427 T CB -0.299 68.754 68.868 0.309 0.000 0.863 427 T HN 0.375 nan 8.240 nan 0.000 0.424 428 Q N 0.128 119.953 119.800 0.043 0.000 2.083 428 Q HA -0.035 4.304 4.340 -0.001 0.000 0.198 428 Q C -0.485 175.311 176.000 -0.340 0.000 0.969 428 Q CA 1.188 56.937 55.803 -0.090 0.000 0.838 428 Q CB -0.954 27.681 28.738 -0.171 0.000 0.900 428 Q HN 0.447 nan 8.270 nan 0.000 0.436 429 P HA -0.135 nan 4.420 nan 0.000 0.216 429 P C 1.278 178.662 177.300 0.139 0.000 1.150 429 P CA 1.798 64.794 63.100 -0.172 0.000 0.837 429 P CB -0.347 31.399 31.700 0.078 0.000 0.786 430 G N 0.086 108.999 108.800 0.189 0.000 2.421 430 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.216 430 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.216 430 G C 1.271 176.301 174.900 0.216 0.000 1.171 430 G CA 0.845 46.093 45.100 0.247 0.000 0.775 430 G HN 0.161 nan 8.290 nan 0.000 0.543 431 D N -0.769 119.731 120.400 0.167 0.000 2.144 431 D HA -0.102 4.538 4.640 -0.001 0.000 0.199 431 D C 1.918 178.274 176.300 0.094 0.000 0.984 431 D CA 0.724 54.803 54.000 0.132 0.000 0.834 431 D CB -0.258 40.642 40.800 0.166 0.000 0.955 431 D HN 0.391 nan 8.370 nan 0.000 0.465 432 Y N 0.211 120.491 120.300 -0.032 0.000 2.184 432 Y HA -0.255 4.295 4.550 -0.001 0.000 0.290 432 Y C 2.295 178.188 175.900 -0.012 0.000 1.129 432 Y CA 1.290 59.379 58.100 -0.018 0.000 1.144 432 Y CB -0.756 37.686 38.460 -0.031 0.000 0.995 432 Y HN -0.024 nan 8.280 nan 0.000 0.513 433 Y N 1.291 121.498 120.300 -0.155 0.000 2.053 433 Y HA -0.311 4.238 4.550 -0.001 0.000 0.277 433 Y C 2.513 178.251 175.900 -0.269 0.000 1.159 433 Y CA 2.468 60.382 58.100 -0.311 0.000 1.125 433 Y CB -0.538 37.758 38.460 -0.273 0.000 0.969 433 Y HN 0.038 nan 8.280 nan 0.000 0.492 434 R N -0.086 120.351 120.500 -0.105 0.000 2.152 434 R HA -0.139 4.201 4.340 -0.001 0.000 0.232 434 R C 2.567 178.724 176.300 -0.239 0.000 1.117 434 R CA 1.351 57.346 56.100 -0.174 0.000 0.981 434 R CB -0.547 29.768 30.300 0.025 0.000 0.870 434 R HN 0.543 nan 8.270 nan 0.000 0.451 435 S N 0.644 116.207 115.700 -0.230 0.000 2.447 435 S HA -0.032 4.438 4.470 -0.001 0.000 0.233 435 S C 0.987 175.395 174.600 -0.319 0.000 1.006 435 S CA 0.294 58.356 58.200 -0.229 0.000 0.957 435 S CB -0.281 62.822 63.200 -0.162 0.000 0.773 435 S HN 0.120 nan 8.310 nan 0.000 0.507 436 L N 2.746 123.683 121.223 -0.476 0.000 2.426 436 L HA 0.340 4.680 4.340 -0.001 0.000 0.271 436 L C -2.107 174.540 176.870 -0.371 0.000 1.169 436 L CA -2.140 52.413 54.840 -0.479 0.000 0.836 436 L CB -0.100 41.591 42.059 -0.614 0.000 1.112 436 L HN 0.106 nan 8.230 nan 0.000 0.465 437 P HA 0.018 nan 4.420 nan 0.000 0.270 437 P C 0.134 177.287 177.300 -0.245 0.000 1.223 437 P CA -0.241 62.727 63.100 -0.220 0.000 0.785 437 P CB 0.759 32.359 31.700 -0.166 0.000 0.923 438 A N 2.401 125.107 122.820 -0.189 0.000 1.933 438 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 438 A C 1.753 179.233 177.584 -0.173 0.000 1.175 438 A CA 2.004 53.935 52.037 -0.177 0.000 0.628 438 A CB -1.319 17.616 19.000 -0.109 0.000 0.814 438 A HN 0.692 nan 8.150 nan 0.000 0.444 439 D N -0.252 120.063 120.400 -0.141 0.000 2.178 439 D HA -0.221 4.419 4.640 -0.001 0.000 0.202 439 D C 1.716 177.919 176.300 -0.162 0.000 0.974 439 D CA 1.458 55.387 54.000 -0.118 0.000 0.841 439 D CB -0.599 40.155 40.800 -0.076 0.000 0.953 439 D HN 0.700 nan 8.370 nan 0.000 0.478 440 E N 1.203 121.275 120.200 -0.214 0.000 2.072 440 E HA -0.157 4.193 4.350 -0.001 0.000 0.190 440 E C 2.029 178.429 176.600 -0.333 0.000 0.982 440 E CA 0.707 56.946 56.400 -0.268 0.000 0.803 440 E CB 0.118 29.636 29.700 -0.302 0.000 0.755 440 E HN 0.155 nan 8.360 nan 0.000 0.453 441 K N 0.330 120.479 120.400 -0.418 0.000 2.074 441 K HA -0.193 4.126 4.320 -0.001 0.000 0.209 441 K C 2.136 178.290 176.600 -0.744 0.000 1.048 441 K CA 1.552 57.476 56.287 -0.604 0.000 0.926 441 K CB -0.070 32.054 32.500 -0.626 0.000 0.713 441 K HN 0.136 nan 8.250 nan 0.000 0.444 442 E N 0.653 120.605 120.200 -0.413 0.000 2.077 442 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 442 E C 2.031 178.556 176.600 -0.125 0.000 0.989 442 E CA 1.064 57.330 56.400 -0.224 0.000 0.800 442 E CB -0.117 29.551 29.700 -0.054 0.000 0.746 442 E HN 0.292 nan 8.360 nan 0.000 0.452 443 R N 0.344 120.769 120.500 -0.125 0.000 2.081 443 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 443 R C 2.514 178.788 176.300 -0.042 0.000 1.131 443 R CA 1.006 57.071 56.100 -0.059 0.000 0.960 443 R CB -0.478 29.774 30.300 -0.081 0.000 0.856 443 R HN 0.105 nan 8.270 nan 0.000 0.436 444 L N 0.337 121.487 121.223 -0.121 0.000 2.017 444 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 444 L C 1.871 178.791 176.870 0.082 0.000 1.073 444 L CA 1.904 56.721 54.840 -0.040 0.000 0.745 444 L CB -0.548 41.437 42.059 -0.124 0.000 0.894 444 L HN 0.209 nan 8.230 nan 0.000 0.432 445 H N -1.349 117.754 119.070 0.056 0.000 2.319 445 H HA -0.233 4.323 4.556 -0.001 0.000 0.297 445 H C 1.826 177.192 175.328 0.063 0.000 1.097 445 H CA 1.440 57.522 56.048 0.056 0.000 1.285 445 H CB -0.091 29.704 29.762 0.055 0.000 1.368 445 H HN 0.518 nan 8.280 nan 0.000 0.495 446 D N -0.433 120.083 120.400 0.194 0.000 2.149 446 D HA -0.099 4.540 4.640 -0.001 0.000 0.201 446 D C 1.998 178.367 176.300 0.116 0.000 0.972 446 D CA 1.385 55.496 54.000 0.184 0.000 0.835 446 D CB 0.057 40.971 40.800 0.190 0.000 0.966 446 D HN 0.177 nan 8.370 nan 0.000 0.476 447 T N -0.035 114.590 114.554 0.118 0.000 2.708 447 T HA -0.108 4.241 4.350 -0.001 0.000 0.266 447 T C 2.019 176.828 174.700 0.182 0.000 1.037 447 T CA 0.997 63.177 62.100 0.133 0.000 1.146 447 T CB -0.204 68.752 68.868 0.148 0.000 0.865 447 T HN 0.188 nan 8.240 nan 0.000 0.435 448 I N 0.966 121.659 120.570 0.206 0.000 2.233 448 I HA -0.032 4.137 4.170 -0.001 0.000 0.243 448 I C 2.932 179.119 176.117 0.117 0.000 1.093 448 I CA 1.122 62.576 61.300 0.256 0.000 1.380 448 I CB -0.726 37.390 38.000 0.194 0.000 1.067 448 I HN 0.301 nan 8.210 nan 0.000 0.413 449 G N 0.310 109.143 108.800 0.056 0.000 2.440 449 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.218 449 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.218 449 G C 1.596 176.435 174.900 -0.102 0.000 1.154 449 G CA 0.668 45.772 45.100 0.006 0.000 0.767 449 G HN 0.316 nan 8.290 nan 0.000 0.552 450 E N 0.688 120.725 120.200 -0.273 0.000 2.077 450 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 450 E C 2.631 179.160 176.600 -0.118 0.000 0.989 450 E CA 1.335 57.443 56.400 -0.487 0.000 0.800 450 E CB -0.366 29.042 29.700 -0.486 0.000 0.746 450 E HN 0.366 nan 8.360 nan 0.000 0.452 451 S N -0.047 115.735 115.700 0.137 0.000 2.357 451 S HA -0.031 4.438 4.470 -0.001 0.000 0.221 451 S C 2.247 177.019 174.600 0.286 0.000 1.031 451 S CA 0.695 59.150 58.200 0.424 0.000 0.982 451 S CB -0.226 63.451 63.200 0.795 0.000 0.853 451 S HN 0.289 nan 8.310 nan 0.000 0.458 452 L N 1.344 122.576 121.223 0.015 0.000 2.127 452 L HA -0.119 4.221 4.340 -0.001 0.000 0.211 452 L C 2.768 179.545 176.870 -0.156 0.000 1.089 452 L CA 1.162 55.838 54.840 -0.274 0.000 0.757 452 L CB -0.615 41.211 42.059 -0.388 0.000 0.899 452 L HN 0.426 nan 8.230 nan 0.000 0.434 453 A N -1.310 121.410 122.820 -0.168 0.000 2.125 453 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 453 A C 1.882 179.298 177.584 -0.280 0.000 1.156 453 A CA 1.174 53.083 52.037 -0.214 0.000 0.671 453 A CB -0.666 18.203 19.000 -0.218 0.000 0.794 453 A HN 0.474 nan 8.150 nan 0.000 0.459 454 H N -1.230 117.747 119.070 -0.154 0.000 2.551 454 H HA 0.164 4.720 4.556 -0.001 0.000 0.266 454 H C 0.094 175.417 175.328 -0.009 0.000 0.964 454 H CA 0.325 56.283 56.048 -0.149 0.000 1.180 454 H CB 0.014 29.510 29.762 -0.442 0.000 1.408 454 H HN 0.216 nan 8.280 nan 0.000 0.563 455 V N 2.476 122.459 119.914 0.115 0.000 2.583 455 V HA -0.025 4.095 4.120 -0.001 0.000 0.287 455 V C 1.592 177.715 176.094 0.048 0.000 1.051 455 V CA 0.591 62.981 62.300 0.151 0.000 1.010 455 V CB 1.588 33.485 31.823 0.124 0.000 0.988 455 V HN 0.451 nan 8.190 nan 0.000 0.478 456 T N 0.419 114.980 114.554 0.011 0.000 3.069 456 T HA 0.136 4.486 4.350 -0.001 0.000 0.252 456 T C 0.509 174.990 174.700 -0.365 0.000 1.053 456 T CA 0.187 62.181 62.100 -0.177 0.000 0.964 456 T CB -0.160 68.570 68.868 -0.230 0.000 1.005 456 T HN 0.664 nan 8.240 nan 0.000 0.532 457 H N 1.283 120.374 119.070 0.035 0.000 2.595 457 H HA 0.405 4.960 4.556 -0.001 0.000 0.313 457 H C 0.526 175.859 175.328 0.008 0.000 1.023 457 H CA -0.647 55.415 56.048 0.023 0.000 1.218 457 H CB 1.906 31.689 29.762 0.035 0.000 1.403 457 H HN 0.139 nan 8.280 nan 0.000 0.477 458 K N 2.048 122.488 120.400 0.066 0.000 2.147 458 K HA -0.158 4.162 4.320 -0.001 0.000 0.205 458 K C 0.982 177.596 176.600 0.023 0.000 1.049 458 K CA 1.341 57.642 56.287 0.023 0.000 0.936 458 K CB 0.409 32.909 32.500 -0.000 0.000 0.722 458 K HN 0.540 nan 8.250 nan 0.000 0.446 459 E N 0.757 120.986 120.200 0.049 0.000 2.085 459 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 459 E C 1.813 178.420 176.600 0.012 0.000 0.994 459 E CA 1.137 57.550 56.400 0.022 0.000 0.801 459 E CB -0.247 29.470 29.700 0.030 0.000 0.743 459 E HN 0.301 nan 8.360 nan 0.000 0.453 460 I N 0.406 121.009 120.570 0.055 0.000 2.179 460 I HA -0.246 3.923 4.170 -0.001 0.000 0.242 460 I C 2.095 178.216 176.117 0.006 0.000 1.088 460 I CA 0.795 62.133 61.300 0.063 0.000 1.357 460 I CB -0.243 37.843 38.000 0.143 0.000 1.051 460 I HN 0.011 nan 8.210 nan 0.000 0.409 461 V N 0.735 120.637 119.914 -0.021 0.000 2.295 461 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 461 V C 2.093 178.119 176.094 -0.113 0.000 1.049 461 V CA 2.008 64.248 62.300 -0.100 0.000 1.024 461 V CB -0.719 31.047 31.823 -0.096 0.000 0.648 461 V HN 0.391 nan 8.190 nan 0.000 0.447 462 D N -0.007 120.341 120.400 -0.087 0.000 2.123 462 D HA -0.205 4.435 4.640 -0.001 0.000 0.196 462 D C 2.151 178.352 176.300 -0.165 0.000 0.992 462 D CA 1.596 55.534 54.000 -0.103 0.000 0.833 462 D CB -0.239 40.519 40.800 -0.070 0.000 0.954 462 D HN 0.453 nan 8.370 nan 0.000 0.455 463 K N 0.321 120.615 120.400 -0.177 0.000 2.097 463 K HA -0.205 4.115 4.320 -0.001 0.000 0.206 463 K C 2.085 178.341 176.600 -0.573 0.000 1.049 463 K CA 1.117 57.219 56.287 -0.308 0.000 0.933 463 K CB 0.096 32.485 32.500 -0.186 0.000 0.717 463 K HN -0.117 nan 8.250 nan 0.000 0.442 464 Q N 0.997 120.582 119.800 -0.358 0.000 2.079 464 Q HA -0.068 4.271 4.340 -0.001 0.000 0.200 464 Q C 1.948 177.633 176.000 -0.525 0.000 0.974 464 Q CA 1.493 57.054 55.803 -0.403 0.000 0.840 464 Q CB -0.185 28.421 28.738 -0.220 0.000 0.898 464 Q HN 0.391 nan 8.270 nan 0.000 0.430 465 L N 0.286 121.344 121.223 -0.275 0.000 2.079 465 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 465 L C 2.385 179.153 176.870 -0.170 0.000 1.081 465 L CA 1.561 56.340 54.840 -0.102 0.000 0.752 465 L CB -0.426 41.596 42.059 -0.061 0.000 0.896 465 L HN 0.288 nan 8.230 nan 0.000 0.433 466 E N -0.566 119.475 120.200 -0.265 0.000 2.106 466 E HA -0.215 4.135 4.350 -0.001 0.000 0.192 466 E C 2.138 178.600 176.600 -0.230 0.000 0.984 466 E CA 1.343 57.605 56.400 -0.231 0.000 0.806 466 E CB -0.009 29.554 29.700 -0.229 0.000 0.750 466 E HN 0.440 nan 8.360 nan 0.000 0.458 467 H N -0.479 118.434 119.070 -0.262 0.000 2.353 467 H HA -0.095 4.460 4.556 -0.001 0.000 0.300 467 H C 2.038 177.181 175.328 -0.308 0.000 1.090 467 H CA 1.480 57.364 56.048 -0.272 0.000 1.327 467 H CB -0.875 28.801 29.762 -0.144 0.000 1.383 467 H HN 0.296 nan 8.280 nan 0.000 0.508 468 F N 1.225 121.079 119.950 -0.160 0.000 2.120 468 F HA -0.227 4.300 4.527 -0.001 0.000 0.300 468 F C 2.703 178.313 175.800 -0.317 0.000 1.095 468 F CA 1.283 59.008 58.000 -0.458 0.000 1.249 468 F CB -0.043 38.555 39.000 -0.671 0.000 0.995 468 F HN 0.101 nan 8.300 nan 0.000 0.480 469 K N 0.991 121.347 120.400 -0.073 0.000 2.097 469 K HA -0.175 4.145 4.320 -0.001 0.000 0.205 469 K C 1.891 178.428 176.600 -0.106 0.000 1.050 469 K CA 1.298 57.539 56.287 -0.078 0.000 0.938 469 K CB -0.070 32.379 32.500 -0.086 0.000 0.718 469 K HN 0.139 nan 8.250 nan 0.000 0.442 470 K N -0.081 120.178 120.400 -0.234 0.000 2.211 470 K HA -0.085 4.234 4.320 -0.001 0.000 0.203 470 K C 2.045 178.563 176.600 -0.136 0.000 1.050 470 K CA 0.990 57.070 56.287 -0.346 0.000 0.945 470 K CB -0.022 31.912 32.500 -0.944 0.000 0.732 470 K HN 0.219 nan 8.250 nan 0.000 0.451 471 A N 0.931 123.755 122.820 0.007 0.000 1.872 471 A HA -0.103 4.217 4.320 -0.001 0.000 0.214 471 A C 0.733 178.414 177.584 0.162 0.000 1.187 471 A CA 1.159 53.320 52.037 0.207 0.000 0.614 471 A CB 0.174 19.371 19.000 0.328 0.000 0.826 471 A HN 0.280 nan 8.150 nan 0.000 0.442 472 D N -3.436 117.024 120.400 0.101 0.000 2.795 472 D HA 0.219 4.859 4.640 -0.001 0.000 0.206 472 D C -2.727 173.595 176.300 0.036 0.000 1.278 472 D CA -0.972 53.081 54.000 0.088 0.000 0.839 472 D CB 1.400 42.279 40.800 0.132 0.000 1.700 472 D HN -0.181 nan 8.370 nan 0.000 0.549 473 P HA -0.042 nan 4.420 nan 0.000 0.220 473 P C 1.011 178.321 177.300 0.016 0.000 1.148 473 P CA 1.010 64.117 63.100 0.013 0.000 0.803 473 P CB 0.417 32.127 31.700 0.017 0.000 0.782 474 K N -1.841 118.599 120.400 0.066 0.000 2.288 474 K HA -0.113 4.207 4.320 -0.001 0.000 0.201 474 K C 2.108 178.743 176.600 0.059 0.000 1.048 474 K CA 0.773 57.116 56.287 0.093 0.000 0.956 474 K CB -0.409 32.214 32.500 0.206 0.000 0.746 474 K HN 0.270 nan 8.250 nan 0.000 0.461 475 Y N 0.965 121.086 120.300 -0.297 0.000 2.133 475 Y HA -0.255 4.295 4.550 -0.001 0.000 0.287 475 Y C 2.327 178.008 175.900 -0.365 0.000 1.134 475 Y CA 0.817 58.564 58.100 -0.588 0.000 1.133 475 Y CB 0.053 37.889 38.460 -1.039 0.000 0.987 475 Y HN 0.066 nan 8.280 nan 0.000 0.502 476 A N 0.481 123.235 122.820 -0.109 0.000 1.883 476 A HA -0.307 4.012 4.320 -0.001 0.000 0.217 476 A C 2.052 179.561 177.584 -0.125 0.000 1.186 476 A CA 2.094 54.071 52.037 -0.101 0.000 0.624 476 A CB -1.028 17.947 19.000 -0.042 0.000 0.822 476 A HN 0.675 nan 8.150 nan 0.000 0.444 477 E N -0.816 119.317 120.200 -0.113 0.000 2.058 477 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 477 E C 2.094 178.574 176.600 -0.201 0.000 0.997 477 E CA 1.176 57.506 56.400 -0.116 0.000 0.801 477 E CB -0.434 29.223 29.700 -0.073 0.000 0.746 477 E HN 0.539 nan 8.360 nan 0.000 0.450 478 G N 0.274 108.835 108.800 -0.397 0.000 2.421 478 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 478 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 478 G C 1.661 176.288 174.900 -0.455 0.000 1.171 478 G CA 0.945 45.587 45.100 -0.763 0.000 0.775 478 G HN 0.230 nan 8.290 nan 0.000 0.543 479 V N 0.965 120.664 119.914 -0.358 0.000 2.287 479 V HA -0.201 3.919 4.120 -0.001 0.000 0.248 479 V C 2.676 178.707 176.094 -0.106 0.000 1.053 479 V CA 2.387 64.583 62.300 -0.173 0.000 1.027 479 V CB -0.507 31.129 31.823 -0.312 0.000 0.646 479 V HN 0.444 nan 8.190 nan 0.000 0.447 480 K N 0.247 120.579 120.400 -0.113 0.000 2.063 480 K HA -0.279 4.040 4.320 -0.001 0.000 0.208 480 K C 2.304 178.871 176.600 -0.056 0.000 1.048 480 K CA 2.083 58.326 56.287 -0.073 0.000 0.928 480 K CB -0.201 32.258 32.500 -0.069 0.000 0.713 480 K HN 0.379 nan 8.250 nan 0.000 0.442 481 K N -0.149 120.211 120.400 -0.066 0.000 2.057 481 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 481 K C 1.968 178.562 176.600 -0.011 0.000 1.049 481 K CA 1.257 57.520 56.287 -0.041 0.000 0.931 481 K CB -0.171 32.303 32.500 -0.044 0.000 0.714 481 K HN 0.250 nan 8.250 nan 0.000 0.440 482 A N 1.290 124.122 122.820 0.019 0.000 1.877 482 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 482 A C 2.046 179.718 177.584 0.147 0.000 1.186 482 A CA 1.431 53.534 52.037 0.110 0.000 0.620 482 A CB -0.686 18.415 19.000 0.168 0.000 0.822 482 A HN 0.399 nan 8.150 nan 0.000 0.443 483 L N 0.218 121.477 121.223 0.059 0.000 1.990 483 L HA -0.216 4.124 4.340 -0.001 0.000 0.213 483 L C 2.149 179.032 176.870 0.021 0.000 1.072 483 L CA 2.711 57.567 54.840 0.027 0.000 0.755 483 L CB -0.788 41.250 42.059 -0.035 0.000 0.889 483 L HN 0.544 nan 8.230 nan 0.000 0.432 484 E N -0.472 119.724 120.200 -0.006 0.000 2.077 484 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 484 E C 2.155 178.735 176.600 -0.032 0.000 0.989 484 E CA 1.393 57.779 56.400 -0.023 0.000 0.800 484 E CB -0.283 29.398 29.700 -0.031 0.000 0.746 484 E HN 0.473 nan 8.360 nan 0.000 0.452 485 K N 0.604 120.977 120.400 -0.046 0.000 2.057 485 K HA -0.206 4.113 4.320 -0.001 0.000 0.207 485 K C 1.785 178.291 176.600 -0.157 0.000 1.049 485 K CA 1.403 57.620 56.287 -0.116 0.000 0.931 485 K CB -0.088 32.310 32.500 -0.170 0.000 0.714 485 K HN 0.292 nan 8.250 nan 0.000 0.440 486 H N 0.374 119.414 119.070 -0.049 0.000 2.512 486 H HA 0.037 4.593 4.556 -0.001 0.000 0.279 486 H C 2.029 177.301 175.328 -0.093 0.000 0.999 486 H CA 0.793 56.800 56.048 -0.067 0.000 1.283 486 H CB 0.430 30.146 29.762 -0.077 0.000 1.421 486 H HN 0.404 nan 8.280 nan 0.000 0.554 487 Q N 0.672 120.482 119.800 0.017 0.000 2.083 487 Q HA -0.086 4.253 4.340 -0.001 0.000 0.198 487 Q C 2.235 178.214 176.000 -0.035 0.000 0.969 487 Q CA 0.732 56.516 55.803 -0.031 0.000 0.838 487 Q CB 0.232 28.948 28.738 -0.037 0.000 0.900 487 Q HN 0.251 nan 8.270 nan 0.000 0.436 488 K N 0.614 120.992 120.400 -0.036 0.000 2.074 488 K HA -0.145 4.174 4.320 -0.001 0.000 0.209 488 K C 1.179 177.757 176.600 -0.037 0.000 1.048 488 K CA 1.218 57.482 56.287 -0.039 0.000 0.926 488 K CB -0.098 32.374 32.500 -0.047 0.000 0.713 488 K HN 0.322 nan 8.250 nan 0.000 0.444 489 M N -0.507 119.069 119.600 -0.041 0.000 3.428 489 M HA 0.264 4.743 4.480 -0.001 0.000 0.229 489 M C 0.461 176.754 176.300 -0.012 0.000 1.299 489 M CA 0.102 55.385 55.300 -0.028 0.000 1.405 489 M CB 1.148 33.725 32.600 -0.039 0.000 1.119 489 M HN -0.140 nan 8.290 nan 0.000 0.613 490 M N 0.143 119.730 119.600 -0.021 0.000 2.312 490 M HA 0.286 4.765 4.480 -0.001 0.000 0.260 490 M C 0.226 176.517 176.300 -0.016 0.000 1.253 490 M CA 0.226 55.508 55.300 -0.030 0.000 1.114 490 M CB 0.594 33.153 32.600 -0.067 0.000 1.660 490 M HN 0.715 nan 8.290 nan 0.000 0.581 491 K N 0.000 120.393 120.400 -0.012 0.000 2.780 491 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 491 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 491 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 491 K HN 0.000 nan 8.250 nan 0.000 0.543