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 3q2k_1_F DATA FIRST_RESID 9 DATA SEQUENCE RKIRFGLVGC GRISKNHIGA IAQHGDRAEL VEICDTNPEA LQAAEAATGA DATA SEQUENCE RPFSSLSDML AQGNADALVL ATPSGLHPWQ AIEVAQAGRH VVSEKPMATR DATA SEQUENCE WEDGKRMVKA CDEAGVRLFV VKQNRRNATL QLVKKAIEQG RFGRIYMVTV DATA SEQUENCE NVFWTRPQEY YDAARWRGKW EWDGGAFMNQ ASHYVDLLDW LVGPVESVYA DATA SEQUENCE YTATLARRIE AEDTGVAALR WRHGAMGSIN VTMLTYPQNL EGSITILGEK DATA SEQUENCE GTVRVGGVAV NRIDEWKFAE PHPDDDXXXX XXXXXXXXXX XGHPLYYDNV DATA SEQUENCE INCLRGDCEP ETDGREGLQS LALLTAIYRS ARDGVRIPLP LD 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.291 176.300 -0.015 0.000 0.893 9 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 9 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 10 K N 0.443 120.834 120.400 -0.015 0.000 2.098 10 K HA 0.408 4.718 4.320 -0.016 0.000 0.258 10 K C -0.145 176.417 176.600 -0.064 0.000 0.973 10 K CA -0.925 55.352 56.287 -0.017 0.000 0.898 10 K CB 0.780 33.285 32.500 0.009 0.000 1.057 10 K HN 0.221 nan 8.250 nan 0.000 0.447 11 I N 2.819 123.329 120.570 -0.100 0.000 2.587 11 I HA 0.013 4.173 4.170 -0.016 0.000 0.284 11 I C 0.541 176.483 176.117 -0.292 0.000 1.134 11 I CA 0.360 61.493 61.300 -0.278 0.000 1.410 11 I CB -0.141 37.608 38.000 -0.418 0.000 1.392 11 I HN 0.395 nan 8.210 nan 0.000 0.545 12 R N 6.236 126.561 120.500 -0.293 0.000 2.198 12 R HA 0.399 4.730 4.340 -0.016 0.000 0.339 12 R C -0.968 175.187 176.300 -0.243 0.000 1.020 12 R CA -0.401 55.601 56.100 -0.165 0.000 0.864 12 R CB 0.575 30.834 30.300 -0.068 0.000 1.105 12 R HN 0.252 nan 8.270 nan 0.000 0.463 13 F N 0.284 120.262 119.950 0.047 0.000 2.425 13 F HA 0.485 5.002 4.527 -0.017 0.000 0.331 13 F C 1.183 177.019 175.800 0.059 0.000 1.085 13 F CA -0.423 57.615 58.000 0.062 0.000 1.028 13 F CB 1.853 40.904 39.000 0.085 0.000 1.177 13 F HN 0.443 nan 8.300 nan 0.000 0.487 14 G N 2.163 111.133 108.800 0.283 0.000 2.452 14 G HA2 0.589 4.540 3.960 -0.016 0.000 0.324 14 G HA3 0.589 4.540 3.960 -0.016 0.000 0.324 14 G C -2.148 172.843 174.900 0.153 0.000 1.214 14 G CA -0.639 44.565 45.100 0.174 0.000 0.947 14 G HN 0.591 nan 8.290 nan 0.000 0.478 15 L N 2.829 124.112 121.223 0.100 0.000 2.287 15 L HA 0.594 4.924 4.340 -0.016 0.000 0.287 15 L C -0.336 176.549 176.870 0.025 0.000 1.022 15 L CA -0.582 54.281 54.840 0.037 0.000 0.814 15 L CB 1.806 43.876 42.059 0.018 0.000 1.217 15 L HN 0.281 nan 8.230 nan 0.000 0.420 16 V N 4.658 124.569 119.914 -0.004 0.000 2.432 16 V HA 0.743 4.853 4.120 -0.016 0.000 0.275 16 V C 0.652 176.731 176.094 -0.024 0.000 1.043 16 V CA -0.053 62.244 62.300 -0.005 0.000 0.925 16 V CB 0.478 32.297 31.823 -0.006 0.000 0.985 16 V HN 1.036 nan 8.190 nan 0.000 0.466 17 G N 3.709 112.500 108.800 -0.014 0.000 3.421 17 G HA2 -0.160 3.791 3.960 -0.016 0.000 0.656 17 G HA3 -0.160 3.791 3.960 -0.016 0.000 0.656 17 G C -0.405 174.488 174.900 -0.011 0.000 1.007 17 G CA -0.463 44.623 45.100 -0.025 0.000 0.811 17 G HN 0.977 nan 8.290 nan 0.000 0.433 18 C N 3.537 122.838 119.300 0.002 0.000 2.250 18 C HA 0.787 5.238 4.460 -0.016 0.000 0.380 18 C C 1.460 176.461 174.990 0.018 0.000 1.075 18 C CA 0.043 59.068 59.018 0.012 0.000 1.577 18 C CB -0.532 27.217 27.740 0.015 0.000 1.608 18 C HN 1.209 nan 8.230 nan 0.000 0.477 19 G N 0.996 109.813 108.800 0.029 0.000 3.212 19 G HA2 0.410 4.360 3.960 -0.016 0.000 0.188 19 G HA3 0.410 4.360 3.960 -0.016 0.000 0.188 19 G C 0.693 175.628 174.900 0.060 0.000 1.254 19 G CA -0.473 44.656 45.100 0.048 0.000 0.957 19 G HN 0.404 nan 8.290 nan 0.000 0.596 20 R N -1.302 119.248 120.500 0.084 0.000 2.094 20 R HA -0.082 4.248 4.340 -0.016 0.000 0.239 20 R C 2.314 178.658 176.300 0.072 0.000 1.137 20 R CA 1.728 57.874 56.100 0.076 0.000 0.943 20 R CB -0.418 29.939 30.300 0.096 0.000 0.850 20 R HN 0.332 nan 8.270 nan 0.000 0.433 21 I N 0.989 121.624 120.570 0.108 0.000 3.111 21 I HA -0.129 4.032 4.170 -0.016 0.000 0.272 21 I C 1.891 178.082 176.117 0.124 0.000 1.268 21 I CA 0.836 62.198 61.300 0.105 0.000 1.467 21 I CB 0.034 38.148 38.000 0.191 0.000 1.087 21 I HN 0.254 nan 8.210 nan 0.000 0.467 22 S N 0.100 115.861 115.700 0.101 0.000 2.399 22 S HA -0.241 4.219 4.470 -0.016 0.000 0.231 22 S C 2.010 176.645 174.600 0.058 0.000 1.022 22 S CA 1.124 59.377 58.200 0.088 0.000 0.983 22 S CB -0.519 62.700 63.200 0.032 0.000 0.803 22 S HN 0.430 nan 8.310 nan 0.000 0.480 23 K N 2.142 122.551 120.400 0.015 0.000 2.103 23 K HA -0.027 4.283 4.320 -0.016 0.000 0.207 23 K C 2.086 178.644 176.600 -0.070 0.000 1.048 23 K CA 1.681 57.956 56.287 -0.021 0.000 0.930 23 K CB -0.381 32.107 32.500 -0.019 0.000 0.716 23 K HN 0.529 nan 8.250 nan 0.000 0.444 24 N N 0.013 118.632 118.700 -0.136 0.000 2.331 24 N HA -0.114 4.616 4.740 -0.016 0.000 0.180 24 N C 1.618 176.942 175.510 -0.309 0.000 1.019 24 N CA 0.771 53.653 53.050 -0.280 0.000 0.881 24 N CB -0.104 38.045 38.487 -0.563 0.000 0.972 24 N HN 0.365 nan 8.380 nan 0.000 0.435 25 H N 1.386 120.335 119.070 -0.202 0.000 2.326 25 H HA 0.053 4.600 4.556 -0.016 0.000 0.301 25 H C 2.338 177.509 175.328 -0.261 0.000 1.081 25 H CA 0.737 56.690 56.048 -0.159 0.000 1.334 25 H CB 0.045 29.791 29.762 -0.025 0.000 1.385 25 H HN 0.143 nan 8.280 nan 0.000 0.504 26 I N 0.404 120.950 120.570 -0.040 0.000 2.118 26 I HA -0.250 3.911 4.170 -0.016 0.000 0.241 26 I C 2.850 178.899 176.117 -0.113 0.000 1.070 26 I CA 1.484 62.739 61.300 -0.074 0.000 1.327 26 I CB -0.540 37.441 38.000 -0.032 0.000 1.034 26 I HN 0.260 nan 8.210 nan 0.000 0.405 27 G N 0.084 108.818 108.800 -0.110 0.000 2.440 27 G HA2 -0.250 3.701 3.960 -0.016 0.000 0.218 27 G HA3 -0.250 3.701 3.960 -0.016 0.000 0.218 27 G C 1.821 176.643 174.900 -0.129 0.000 1.154 27 G CA 0.849 45.886 45.100 -0.105 0.000 0.767 27 G HN 0.522 nan 8.290 nan 0.000 0.552 28 A N 0.638 123.343 122.820 -0.191 0.000 1.930 28 A HA 0.096 4.407 4.320 -0.016 0.000 0.217 28 A C 2.386 179.798 177.584 -0.287 0.000 1.175 28 A CA 1.208 53.123 52.037 -0.203 0.000 0.627 28 A CB -0.290 18.566 19.000 -0.241 0.000 0.815 28 A HN 0.394 nan 8.150 nan 0.000 0.443 29 I N -0.331 119.967 120.570 -0.452 0.000 2.353 29 I HA -0.204 3.956 4.170 -0.016 0.000 0.248 29 I C 2.893 178.948 176.117 -0.103 0.000 1.119 29 I CA 0.836 61.924 61.300 -0.354 0.000 1.417 29 I CB -0.390 37.389 38.000 -0.368 0.000 1.078 29 I HN 0.336 nan 8.210 nan 0.000 0.421 30 A N 0.373 123.133 122.820 -0.099 0.000 1.978 30 A HA -0.288 4.023 4.320 -0.016 0.000 0.220 30 A C 2.278 179.838 177.584 -0.040 0.000 1.170 30 A CA 1.916 53.923 52.037 -0.050 0.000 0.636 30 A CB -0.612 18.356 19.000 -0.054 0.000 0.810 30 A HN 0.556 nan 8.150 nan 0.000 0.448 31 Q N -1.611 118.153 119.800 -0.060 0.000 2.360 31 Q HA -0.009 4.322 4.340 -0.016 0.000 0.202 31 Q C 0.376 176.262 176.000 -0.189 0.000 0.915 31 Q CA 0.272 56.009 55.803 -0.110 0.000 0.943 31 Q CB 0.062 28.728 28.738 -0.120 0.000 1.064 31 Q HN 0.769 nan 8.270 nan 0.000 0.511 32 H N -1.375 117.676 119.070 -0.032 0.000 2.510 32 H HA 0.197 4.743 4.556 -0.016 0.000 0.266 32 H C 1.081 176.417 175.328 0.014 0.000 1.146 32 H CA 0.386 56.435 56.048 0.002 0.000 0.993 32 H CB 0.973 30.750 29.762 0.024 0.000 1.727 32 H HN 0.403 nan 8.280 nan 0.000 0.590 33 G N 1.169 110.007 108.800 0.064 0.000 2.479 33 G HA2 -0.272 3.678 3.960 -0.016 0.000 0.220 33 G HA3 -0.272 3.678 3.960 -0.016 0.000 0.220 33 G C 1.413 176.345 174.900 0.053 0.000 1.115 33 G CA 1.025 46.156 45.100 0.051 0.000 0.757 33 G HN 0.445 nan 8.290 nan 0.000 0.560 34 D N 0.748 121.179 120.400 0.052 0.000 2.103 34 D HA -0.082 4.548 4.640 -0.016 0.000 0.199 34 D C 2.235 178.570 176.300 0.059 0.000 0.978 34 D CA 0.643 54.670 54.000 0.045 0.000 0.829 34 D CB -0.515 40.306 40.800 0.035 0.000 0.981 34 D HN 0.324 nan 8.370 nan 0.000 0.464 35 R N 0.067 120.621 120.500 0.091 0.000 2.300 35 R HA 0.510 4.840 4.340 -0.016 0.000 0.199 35 R C 0.376 176.727 176.300 0.084 0.000 0.920 35 R CA 0.410 56.559 56.100 0.083 0.000 1.046 35 R CB 0.623 30.985 30.300 0.103 0.000 0.984 35 R HN 0.211 nan 8.270 nan 0.000 0.493 36 A N 1.406 124.299 122.820 0.121 0.000 2.593 36 A HA 0.534 4.845 4.320 -0.016 0.000 0.290 36 A C -1.491 176.187 177.584 0.158 0.000 1.126 36 A CA -0.754 51.381 52.037 0.163 0.000 0.695 36 A CB 1.681 20.884 19.000 0.339 0.000 1.290 36 A HN 0.170 nan 8.150 nan 0.000 0.414 37 E N 0.025 120.341 120.200 0.194 0.000 2.378 37 E HA 0.446 4.786 4.350 -0.016 0.000 0.283 37 E C -2.016 174.703 176.600 0.199 0.000 0.979 37 E CA -0.866 55.628 56.400 0.156 0.000 0.795 37 E CB 1.286 31.036 29.700 0.084 0.000 1.221 37 E HN 0.751 nan 8.360 nan 0.000 0.428 38 L N 4.049 125.364 121.223 0.153 0.000 2.295 38 L HA 0.268 4.598 4.340 -0.016 0.000 0.288 38 L C -0.417 176.521 176.870 0.114 0.000 1.079 38 L CA 0.230 55.160 54.840 0.149 0.000 0.830 38 L CB 1.090 43.198 42.059 0.082 0.000 1.200 38 L HN 0.704 nan 8.230 nan 0.000 0.438 39 V N 4.063 124.053 119.914 0.127 0.000 3.379 39 V HA 0.282 4.393 4.120 -0.016 0.000 0.249 39 V C 0.360 176.534 176.094 0.133 0.000 1.184 39 V CA 0.393 62.756 62.300 0.106 0.000 1.106 39 V CB -0.003 31.876 31.823 0.093 0.000 0.826 39 V HN 0.816 nan 8.190 nan 0.000 0.465 40 E N 0.125 120.424 120.200 0.166 0.000 2.383 40 E HA 0.734 5.074 4.350 -0.016 0.000 0.275 40 E C -1.347 175.374 176.600 0.201 0.000 0.918 40 E CA -0.682 55.865 56.400 0.246 0.000 0.764 40 E CB 2.890 32.801 29.700 0.352 0.000 1.252 40 E HN 0.300 nan 8.360 nan 0.000 0.449 41 I N -2.030 118.678 120.570 0.231 0.000 2.994 41 I HA 0.807 4.968 4.170 -0.016 0.000 0.306 41 I C -1.298 174.945 176.117 0.209 0.000 1.195 41 I CA -0.967 60.425 61.300 0.154 0.000 1.001 41 I CB 2.212 40.266 38.000 0.090 0.000 1.244 41 I HN 0.634 nan 8.210 nan 0.000 0.437 42 C N 2.645 122.024 119.300 0.132 0.000 2.931 42 C HA 0.743 5.194 4.460 -0.016 0.000 0.370 42 C C -2.161 172.869 174.990 0.066 0.000 1.071 42 C CA 0.014 59.113 59.018 0.135 0.000 1.266 42 C CB 0.882 28.685 27.740 0.105 0.000 1.691 42 C HN 0.988 nan 8.230 nan 0.000 0.511 43 D N 2.410 122.843 120.400 0.056 0.000 2.886 43 D HA 0.308 4.938 4.640 -0.016 0.000 0.216 43 D C 0.732 177.040 176.300 0.014 0.000 1.256 43 D CA 0.104 54.116 54.000 0.021 0.000 0.844 43 D CB 2.432 43.240 40.800 0.014 0.000 1.669 43 D HN 0.709 nan 8.370 nan 0.000 0.513 44 T N -0.121 114.429 114.554 -0.007 0.000 3.148 44 T HA 0.025 4.366 4.350 -0.016 0.000 0.253 44 T C 0.740 175.434 174.700 -0.010 0.000 1.134 44 T CA -0.108 61.987 62.100 -0.009 0.000 1.051 44 T CB -0.060 68.791 68.868 -0.029 0.000 0.959 44 T HN 0.286 nan 8.240 nan 0.000 0.525 45 N N 1.957 120.652 118.700 -0.009 0.000 2.457 45 N HA 0.207 4.937 4.740 -0.016 0.000 0.250 45 N C -2.304 173.206 175.510 0.000 0.000 0.982 45 N CA -2.008 51.039 53.050 -0.006 0.000 0.941 45 N CB 2.267 40.750 38.487 -0.007 0.000 1.120 45 N HN -0.076 nan 8.380 nan 0.000 0.505 46 P HA -0.145 nan 4.420 nan 0.000 0.216 46 P C 0.588 177.887 177.300 -0.001 0.000 1.153 46 P CA 1.563 64.664 63.100 0.001 0.000 0.858 46 P CB 0.395 32.095 31.700 -0.001 0.000 0.789 47 E N 0.193 120.392 120.200 -0.001 0.000 2.038 47 E HA -0.193 4.147 4.350 -0.016 0.000 0.195 47 E C 2.201 178.802 176.600 0.001 0.000 1.000 47 E CA 1.495 57.895 56.400 -0.000 0.000 0.803 47 E CB -1.081 28.619 29.700 0.000 0.000 0.750 47 E HN 0.147 nan 8.360 nan 0.000 0.448 48 A N 1.247 124.069 122.820 0.003 0.000 1.940 48 A HA -0.180 4.131 4.320 -0.016 0.000 0.219 48 A C 2.221 179.809 177.584 0.006 0.000 1.176 48 A CA 1.306 53.346 52.037 0.006 0.000 0.631 48 A CB -0.612 18.392 19.000 0.007 0.000 0.814 48 A HN 0.228 nan 8.150 nan 0.000 0.446 49 L N -0.201 121.025 121.223 0.006 0.000 1.994 49 L HA -0.202 4.128 4.340 -0.016 0.000 0.208 49 L C 2.509 179.379 176.870 0.000 0.000 1.071 49 L CA 2.265 57.110 54.840 0.008 0.000 0.745 49 L CB -0.853 41.212 42.059 0.011 0.000 0.892 49 L HN 0.478 nan 8.230 nan 0.000 0.431 50 Q N -0.672 119.125 119.800 -0.005 0.000 2.077 50 Q HA -0.269 4.061 4.340 -0.016 0.000 0.206 50 Q C 2.185 178.181 176.000 -0.006 0.000 0.989 50 Q CA 2.084 57.882 55.803 -0.009 0.000 0.853 50 Q CB -0.429 28.303 28.738 -0.009 0.000 0.907 50 Q HN 0.706 nan 8.270 nan 0.000 0.418 51 A N 0.875 123.694 122.820 -0.003 0.000 1.902 51 A HA -0.121 4.189 4.320 -0.016 0.000 0.217 51 A C 2.288 179.871 177.584 -0.001 0.000 1.181 51 A CA 1.747 53.783 52.037 -0.002 0.000 0.623 51 A CB -0.673 18.327 19.000 -0.000 0.000 0.818 51 A HN 0.424 nan 8.150 nan 0.000 0.443 52 A N -0.290 122.531 122.820 0.002 0.000 1.873 52 A HA -0.169 4.141 4.320 -0.016 0.000 0.215 52 A C 2.085 179.671 177.584 0.003 0.000 1.186 52 A CA 1.733 53.773 52.037 0.005 0.000 0.616 52 A CB -0.571 18.436 19.000 0.013 0.000 0.823 52 A HN 0.651 nan 8.150 nan 0.000 0.442 53 E N 0.464 120.663 120.200 -0.001 0.000 2.049 53 E HA -0.231 4.109 4.350 -0.016 0.000 0.198 53 E C 2.170 178.764 176.600 -0.010 0.000 1.007 53 E CA 1.588 57.982 56.400 -0.009 0.000 0.809 53 E CB -0.380 29.306 29.700 -0.023 0.000 0.749 53 E HN 0.452 nan 8.360 nan 0.000 0.450 54 A N 1.320 124.134 122.820 -0.010 0.000 1.917 54 A HA -0.155 4.156 4.320 -0.016 0.000 0.219 54 A C 2.427 180.007 177.584 -0.007 0.000 1.182 54 A CA 2.524 54.555 52.037 -0.010 0.000 0.633 54 A CB -0.814 18.181 19.000 -0.009 0.000 0.819 54 A HN 0.464 nan 8.150 nan 0.000 0.448 55 A N -1.098 121.719 122.820 -0.005 0.000 1.968 55 A HA 0.044 4.354 4.320 -0.016 0.000 0.217 55 A C 2.302 179.884 177.584 -0.004 0.000 1.169 55 A CA 2.256 54.290 52.037 -0.005 0.000 0.638 55 A CB -0.727 18.270 19.000 -0.004 0.000 0.812 55 A HN 0.752 nan 8.150 nan 0.000 0.446 56 T N -5.107 109.446 114.554 -0.001 0.000 3.038 56 T HA 0.397 4.738 4.350 -0.016 0.000 0.244 56 T C 1.358 176.060 174.700 0.004 0.000 1.016 56 T CA 1.070 63.172 62.100 0.003 0.000 1.098 56 T CB -0.372 68.503 68.868 0.012 0.000 0.954 56 T HN 1.681 nan 8.240 nan 0.000 0.469 57 G N 1.973 110.773 108.800 -0.001 0.000 2.333 57 G HA2 0.161 4.111 3.960 -0.016 0.000 0.296 57 G HA3 0.161 4.111 3.960 -0.016 0.000 0.296 57 G C 0.093 174.994 174.900 0.002 0.000 1.059 57 G CA 0.063 45.160 45.100 -0.004 0.000 1.050 57 G HN 1.163 nan 8.290 nan 0.000 0.508 58 A N -0.000 122.824 122.820 0.007 0.000 2.313 58 A HA 0.902 5.213 4.320 -0.016 0.000 0.323 58 A C 0.612 178.191 177.584 -0.009 0.000 1.133 58 A CA -0.670 51.381 52.037 0.022 0.000 0.847 58 A CB 0.991 20.024 19.000 0.054 0.000 1.308 58 A HN 0.579 nan 8.150 nan 0.000 0.475 59 R N 0.882 121.381 120.500 -0.003 0.000 2.389 59 R HA 0.315 4.646 4.340 -0.016 0.000 0.295 59 R C -2.499 173.661 176.300 -0.234 0.000 1.075 59 R CA -1.233 54.777 56.100 -0.150 0.000 1.005 59 R CB 0.535 30.735 30.300 -0.167 0.000 0.987 59 R HN 0.511 nan 8.270 nan 0.000 0.452 60 P HA 0.361 nan 4.420 nan 0.000 0.287 60 P C -1.217 175.803 177.300 -0.467 0.000 1.279 60 P CA -0.383 62.587 63.100 -0.216 0.000 0.867 60 P CB 1.192 32.813 31.700 -0.133 0.000 1.127 61 F N -0.760 119.194 119.950 0.006 0.000 2.613 61 F HA 0.248 4.765 4.527 -0.016 0.000 0.310 61 F C 0.985 176.786 175.800 0.001 0.000 1.085 61 F CA -0.558 57.445 58.000 0.005 0.000 0.945 61 F CB 2.010 41.015 39.000 0.008 0.000 1.298 61 F HN 0.171 nan 8.300 nan 0.000 0.455 62 S N -0.650 115.157 115.700 0.178 0.000 2.582 62 S HA 0.389 4.850 4.470 -0.016 0.000 0.234 62 S C -0.164 174.482 174.600 0.076 0.000 0.961 62 S CA 0.016 58.273 58.200 0.094 0.000 0.953 62 S CB -0.346 62.886 63.200 0.055 0.000 0.800 62 S HN 0.671 nan 8.310 nan 0.000 0.471 63 S N 0.134 115.891 115.700 0.094 0.000 2.552 63 S HA 0.483 4.943 4.470 -0.016 0.000 0.272 63 S C 0.018 174.631 174.600 0.021 0.000 1.150 63 S CA -0.875 57.352 58.200 0.046 0.000 0.849 63 S CB 0.877 64.098 63.200 0.034 0.000 1.113 63 S HN 0.130 nan 8.310 nan 0.000 0.458 64 L N 2.517 123.738 121.223 -0.003 0.000 2.201 64 L HA 0.060 4.391 4.340 -0.016 0.000 0.212 64 L C 2.297 179.126 176.870 -0.069 0.000 1.105 64 L CA 2.710 57.528 54.840 -0.037 0.000 0.775 64 L CB -1.035 41.018 42.059 -0.010 0.000 0.913 64 L HN 0.904 nan 8.230 nan 0.000 0.440 65 S N -1.493 114.185 115.700 -0.037 0.000 2.371 65 S HA -0.120 4.340 4.470 -0.016 0.000 0.224 65 S C 1.657 176.219 174.600 -0.064 0.000 1.029 65 S CA 0.785 58.960 58.200 -0.041 0.000 0.978 65 S CB -0.678 62.516 63.200 -0.010 0.000 0.833 65 S HN 0.439 nan 8.310 nan 0.000 0.466 66 D N 1.715 122.094 120.400 -0.035 0.000 2.116 66 D HA -0.114 4.516 4.640 -0.016 0.000 0.193 66 D C 1.819 177.958 176.300 -0.268 0.000 0.998 66 D CA 1.204 55.200 54.000 -0.008 0.000 0.836 66 D CB -0.399 40.509 40.800 0.180 0.000 0.951 66 D HN 0.336 nan 8.370 nan 0.000 0.449 67 M N -0.007 119.270 119.600 -0.537 0.000 2.202 67 M HA -0.138 4.332 4.480 -0.016 0.000 0.262 67 M C 1.995 177.952 176.300 -0.571 0.000 1.063 67 M CA 1.056 55.693 55.300 -1.104 0.000 1.097 67 M CB 0.103 32.278 32.600 -0.710 0.000 1.382 67 M HN 0.012 nan 8.290 nan 0.000 0.413 68 L N -1.112 119.937 121.223 -0.291 0.000 2.131 68 L HA -0.066 4.264 4.340 -0.016 0.000 0.206 68 L C 2.605 179.404 176.870 -0.117 0.000 1.087 68 L CA 0.915 55.658 54.840 -0.163 0.000 0.767 68 L CB -0.674 41.328 42.059 -0.096 0.000 0.917 68 L HN 0.297 nan 8.230 nan 0.000 0.441 69 A N -0.533 122.226 122.820 -0.101 0.000 1.929 69 A HA -0.174 4.136 4.320 -0.016 0.000 0.216 69 A C 2.078 179.646 177.584 -0.027 0.000 1.176 69 A CA 1.255 53.264 52.037 -0.047 0.000 0.628 69 A CB -0.177 18.810 19.000 -0.021 0.000 0.816 69 A HN 0.459 nan 8.150 nan 0.000 0.444 70 Q N -1.270 118.503 119.800 -0.044 0.000 2.378 70 Q HA 0.267 4.597 4.340 -0.016 0.000 0.216 70 Q C 0.958 177.011 176.000 0.089 0.000 0.892 70 Q CA 0.296 56.147 55.803 0.080 0.000 0.931 70 Q CB 0.684 29.599 28.738 0.296 0.000 1.086 70 Q HN 0.582 nan 8.270 nan 0.000 0.528 71 G N 1.056 109.808 108.800 -0.080 0.000 3.016 71 G HA2 0.438 4.389 3.960 -0.016 0.000 0.270 71 G HA3 0.438 4.389 3.960 -0.016 0.000 0.270 71 G C -0.798 174.093 174.900 -0.016 0.000 1.352 71 G CA -0.700 44.408 45.100 0.013 0.000 1.060 71 G HN 0.252 nan 8.290 nan 0.000 0.538 72 N N -1.399 117.310 118.700 0.015 0.000 2.635 72 N HA 0.401 5.131 4.740 -0.016 0.000 0.252 72 N C -0.156 175.358 175.510 0.006 0.000 1.589 72 N CA -0.138 52.912 53.050 -0.001 0.000 0.828 72 N CB 0.425 38.917 38.487 0.008 0.000 1.403 72 N HN 0.673 nan 8.380 nan 0.000 0.518 73 A N 0.182 123.008 122.820 0.009 0.000 2.520 73 A HA 0.147 4.457 4.320 -0.016 0.000 0.235 73 A C 0.816 178.398 177.584 -0.003 0.000 1.065 73 A CA 0.186 52.227 52.037 0.006 0.000 0.764 73 A CB 0.353 19.378 19.000 0.042 0.000 1.002 73 A HN 0.418 nan 8.150 nan 0.000 0.502 74 D N 0.656 121.031 120.400 -0.042 0.000 2.144 74 D HA 0.104 4.734 4.640 -0.016 0.000 0.200 74 D C 0.719 177.078 176.300 0.099 0.000 0.978 74 D CA 1.998 56.002 54.000 0.007 0.000 0.833 74 D CB -0.052 40.680 40.800 -0.114 0.000 0.961 74 D HN 0.678 nan 8.370 nan 0.000 0.470 75 A N 0.520 123.351 122.820 0.018 0.000 2.375 75 A HA 0.530 4.840 4.320 -0.016 0.000 0.295 75 A C -1.154 176.569 177.584 0.232 0.000 1.066 75 A CA -0.563 51.562 52.037 0.148 0.000 0.722 75 A CB 1.092 20.149 19.000 0.095 0.000 1.206 75 A HN -0.001 nan 8.150 nan 0.000 0.435 76 L N 2.405 123.742 121.223 0.191 0.000 2.295 76 L HA 0.519 4.849 4.340 -0.016 0.000 0.285 76 L C -0.208 176.743 176.870 0.136 0.000 1.035 76 L CA -0.277 54.653 54.840 0.149 0.000 0.806 76 L CB 1.879 43.981 42.059 0.071 0.000 1.214 76 L HN 0.445 nan 8.230 nan 0.000 0.426 77 V N 5.077 125.049 119.914 0.096 0.000 2.350 77 V HA 0.337 4.448 4.120 -0.016 0.000 0.276 77 V C 0.070 176.103 176.094 -0.102 0.000 1.028 77 V CA -0.557 61.737 62.300 -0.010 0.000 0.860 77 V CB 1.201 32.986 31.823 -0.063 0.000 0.990 77 V HN 0.465 nan 8.190 nan 0.000 0.453 78 L N 4.772 125.907 121.223 -0.147 0.000 2.270 78 L HA 0.565 4.896 4.340 -0.016 0.000 0.286 78 L C 0.831 177.558 176.870 -0.239 0.000 1.059 78 L CA -0.191 54.545 54.840 -0.173 0.000 0.839 78 L CB 1.018 42.958 42.059 -0.199 0.000 1.221 78 L HN 0.737 nan 8.230 nan 0.000 0.431 79 A N 1.878 124.613 122.820 -0.143 0.000 2.827 79 A HA 0.345 4.656 4.320 -0.016 0.000 0.300 79 A C 0.725 178.311 177.584 0.003 0.000 1.237 79 A CA -0.368 51.628 52.037 -0.068 0.000 0.964 79 A CB -0.265 18.665 19.000 -0.116 0.000 1.143 79 A HN 0.622 nan 8.150 nan 0.000 0.554 80 T N -2.617 111.963 114.554 0.043 0.000 2.912 80 T HA 0.570 4.910 4.350 -0.016 0.000 0.280 80 T C -2.910 171.631 174.700 -0.265 0.000 0.989 80 T CA -2.272 59.774 62.100 -0.090 0.000 0.995 80 T CB 0.433 69.261 68.868 -0.067 0.000 1.077 80 T HN 0.028 nan 8.240 nan 0.000 0.531 81 P HA 0.022 nan 4.420 nan 0.000 0.261 81 P C 0.664 177.533 177.300 -0.719 0.000 1.158 81 P CA 0.276 62.530 63.100 -1.409 0.000 0.758 81 P CB 0.196 31.041 31.700 -1.425 0.000 0.763 82 S N 2.683 118.022 115.700 -0.603 0.000 2.399 82 S HA -0.113 4.347 4.470 -0.016 0.000 0.231 82 S C 2.139 176.486 174.600 -0.422 0.000 1.022 82 S CA 1.489 59.203 58.200 -0.810 0.000 0.983 82 S CB -0.740 62.377 63.200 -0.139 0.000 0.803 82 S HN 0.728 nan 8.310 nan 0.000 0.480 83 G N 1.007 109.857 108.800 0.083 0.000 2.559 83 G HA2 -0.011 3.939 3.960 -0.016 0.000 0.216 83 G HA3 -0.011 3.939 3.960 -0.016 0.000 0.216 83 G C 1.161 176.316 174.900 0.426 0.000 1.126 83 G CA 0.207 45.496 45.100 0.315 0.000 0.778 83 G HN 0.456 nan 8.290 nan 0.000 0.543 84 L N -0.679 120.711 121.223 0.278 0.000 2.418 84 L HA 0.130 4.460 4.340 -0.016 0.000 0.218 84 L C 2.400 179.464 176.870 0.323 0.000 1.125 84 L CA 0.212 55.255 54.840 0.338 0.000 0.835 84 L CB -0.336 41.802 42.059 0.132 0.000 0.953 84 L HN 0.314 nan 8.230 nan 0.000 0.454 85 H N 0.252 119.400 119.070 0.129 0.000 2.289 85 H HA -0.156 4.390 4.556 -0.016 0.000 0.296 85 H C -0.547 174.767 175.328 -0.023 0.000 1.091 85 H CA 1.411 57.486 56.048 0.045 0.000 1.274 85 H CB -1.071 28.708 29.762 0.028 0.000 1.364 85 H HN 0.310 nan 8.280 nan 0.000 0.490 86 P HA -0.196 nan 4.420 nan 0.000 0.216 86 P C 0.782 177.842 177.300 -0.401 0.000 1.153 86 P CA 1.473 64.378 63.100 -0.325 0.000 0.848 86 P CB -0.364 30.960 31.700 -0.626 0.000 0.787 87 W N 0.729 122.069 121.300 0.068 0.000 2.363 87 W HA -0.039 4.612 4.660 -0.014 0.000 0.296 87 W C 2.723 179.266 176.519 0.040 0.000 1.212 87 W CA 0.653 58.028 57.345 0.050 0.000 1.260 87 W CB -1.522 27.978 29.460 0.065 0.000 1.131 87 W HN 0.036 nan 8.180 nan 0.000 0.530 88 Q N 0.325 120.263 119.800 0.230 0.000 2.084 88 Q HA -0.166 4.164 4.340 -0.016 0.000 0.202 88 Q C 2.484 178.522 176.000 0.063 0.000 0.978 88 Q CA 1.734 57.616 55.803 0.132 0.000 0.844 88 Q CB -0.691 28.119 28.738 0.120 0.000 0.898 88 Q HN 0.359 nan 8.270 nan 0.000 0.426 89 A N 0.690 123.527 122.820 0.028 0.000 1.969 89 A HA -0.115 4.195 4.320 -0.016 0.000 0.218 89 A C 1.999 179.571 177.584 -0.022 0.000 1.169 89 A CA 0.874 52.907 52.037 -0.007 0.000 0.635 89 A CB -0.440 18.540 19.000 -0.034 0.000 0.810 89 A HN 0.275 nan 8.150 nan 0.000 0.445 90 I N -0.678 119.874 120.570 -0.029 0.000 2.353 90 I HA -0.214 3.946 4.170 -0.016 0.000 0.248 90 I C 2.489 178.610 176.117 0.005 0.000 1.119 90 I CA 1.626 62.906 61.300 -0.033 0.000 1.417 90 I CB -0.219 37.754 38.000 -0.045 0.000 1.078 90 I HN 0.532 nan 8.210 nan 0.000 0.421 91 E N 0.918 121.141 120.200 0.039 0.000 2.110 91 E HA -0.181 4.159 4.350 -0.016 0.000 0.193 91 E C 2.219 178.823 176.600 0.005 0.000 0.988 91 E CA 1.284 57.705 56.400 0.033 0.000 0.804 91 E CB 0.184 29.916 29.700 0.054 0.000 0.745 91 E HN 0.258 nan 8.360 nan 0.000 0.458 92 V N 1.008 120.924 119.914 0.002 0.000 2.453 92 V HA -0.178 3.932 4.120 -0.016 0.000 0.247 92 V C 2.429 178.506 176.094 -0.027 0.000 1.048 92 V CA 1.545 63.839 62.300 -0.010 0.000 1.049 92 V CB -0.570 31.255 31.823 0.004 0.000 0.672 92 V HN 0.459 nan 8.190 nan 0.000 0.457 93 A N -0.332 122.468 122.820 -0.033 0.000 1.908 93 A HA -0.293 4.018 4.320 -0.016 0.000 0.218 93 A C 2.152 179.705 177.584 -0.052 0.000 1.181 93 A CA 1.947 53.950 52.037 -0.056 0.000 0.627 93 A CB -0.457 18.507 19.000 -0.059 0.000 0.818 93 A HN 0.652 nan 8.150 nan 0.000 0.445 94 Q N -0.805 118.975 119.800 -0.033 0.000 2.230 94 Q HA 0.046 4.377 4.340 -0.016 0.000 0.202 94 Q C 1.979 177.961 176.000 -0.030 0.000 0.963 94 Q CA 0.967 56.753 55.803 -0.027 0.000 0.866 94 Q CB -0.289 28.442 28.738 -0.011 0.000 0.931 94 Q HN 0.659 nan 8.270 nan 0.000 0.452 95 A N 0.397 123.198 122.820 -0.032 0.000 2.238 95 A HA 0.306 4.616 4.320 -0.016 0.000 0.208 95 A C 1.489 179.046 177.584 -0.045 0.000 1.177 95 A CA 0.681 52.697 52.037 -0.035 0.000 0.804 95 A CB -0.328 18.650 19.000 -0.036 0.000 0.823 95 A HN 0.445 nan 8.150 nan 0.000 0.482 96 G N -0.566 108.198 108.800 -0.060 0.000 2.143 96 G HA2 -0.235 3.715 3.960 -0.016 0.000 0.248 96 G HA3 -0.235 3.715 3.960 -0.016 0.000 0.248 96 G C 0.162 174.992 174.900 -0.116 0.000 0.991 96 G CA 0.296 45.346 45.100 -0.084 0.000 0.689 96 G HN 0.556 nan 8.290 nan 0.000 0.522 97 R N 0.309 120.751 120.500 -0.096 0.000 2.674 97 R HA 0.524 4.855 4.340 -0.016 0.000 0.266 97 R C 0.479 176.695 176.300 -0.141 0.000 1.016 97 R CA -0.857 55.189 56.100 -0.090 0.000 1.062 97 R CB 0.307 30.611 30.300 0.007 0.000 1.142 97 R HN 0.474 nan 8.270 nan 0.000 0.517 98 H N -0.251 118.845 119.070 0.042 0.000 2.745 98 H HA 0.215 4.761 4.556 -0.017 0.000 0.373 98 H C -0.175 175.225 175.328 0.119 0.000 1.226 98 H CA -0.077 56.028 56.048 0.095 0.000 1.435 98 H CB 0.895 30.758 29.762 0.168 0.000 1.461 98 H HN 0.047 nan 8.280 nan 0.000 0.616 99 V N 2.610 122.696 119.914 0.287 0.000 2.482 99 V HA 0.073 4.183 4.120 -0.016 0.000 0.295 99 V C -0.102 176.169 176.094 0.296 0.000 1.026 99 V CA -0.744 61.679 62.300 0.205 0.000 0.856 99 V CB 1.808 33.685 31.823 0.090 0.000 1.001 99 V HN 0.428 nan 8.190 nan 0.000 0.424 100 V N 4.002 124.058 119.914 0.237 0.000 2.320 100 V HA 0.334 4.445 4.120 -0.016 0.000 0.265 100 V C 0.575 176.699 176.094 0.050 0.000 1.048 100 V CA 0.048 62.462 62.300 0.189 0.000 0.865 100 V CB 1.332 33.205 31.823 0.083 0.000 1.043 100 V HN 0.849 nan 8.190 nan 0.000 0.474 101 S N 4.122 119.839 115.700 0.027 0.000 2.480 101 S HA 0.371 4.832 4.470 -0.016 0.000 0.286 101 S C 0.067 174.577 174.600 -0.150 0.000 1.180 101 S CA -0.610 57.505 58.200 -0.141 0.000 1.075 101 S CB 0.868 63.998 63.200 -0.116 0.000 0.996 101 S HN 0.726 nan 8.310 nan 0.000 0.487 102 E N 2.514 122.545 120.200 -0.280 0.000 2.410 102 E HA 0.132 4.473 4.350 -0.016 0.000 0.255 102 E C 0.137 176.751 176.600 0.023 0.000 1.194 102 E CA -0.228 56.134 56.400 -0.063 0.000 0.955 102 E CB 0.508 30.240 29.700 0.053 0.000 0.988 102 E HN 0.632 nan 8.360 nan 0.000 0.461 103 K N 2.198 122.666 120.400 0.113 0.000 2.098 103 K HA 0.369 4.680 4.320 -0.016 0.000 0.257 103 K C -2.576 174.162 176.600 0.229 0.000 0.999 103 K CA -1.821 54.540 56.287 0.124 0.000 0.924 103 K CB 0.248 32.741 32.500 -0.011 0.000 1.028 103 K HN 0.125 nan 8.250 nan 0.000 0.466 104 P HA 0.071 nan 4.420 nan 0.000 0.274 104 P C 0.988 178.425 177.300 0.227 0.000 1.237 104 P CA -0.316 62.871 63.100 0.145 0.000 0.793 104 P CB 0.450 32.229 31.700 0.132 0.000 0.977 105 M N -0.050 119.645 119.600 0.158 0.000 2.358 105 M HA 0.147 4.617 4.480 -0.016 0.000 0.264 105 M C 0.351 176.756 176.300 0.174 0.000 1.064 105 M CA 1.397 56.794 55.300 0.162 0.000 1.093 105 M CB -0.222 32.415 32.600 0.061 0.000 1.401 105 M HN 0.297 nan 8.290 nan 0.000 0.440 106 A N 0.158 123.056 122.820 0.129 0.000 2.586 106 A HA 0.510 4.821 4.320 -0.016 0.000 0.290 106 A C 0.381 178.032 177.584 0.112 0.000 1.086 106 A CA -0.077 52.010 52.037 0.082 0.000 0.665 106 A CB 0.513 19.518 19.000 0.008 0.000 1.279 106 A HN 0.358 nan 8.150 nan 0.000 0.423 107 T N -1.900 112.730 114.554 0.126 0.000 3.069 107 T HA 0.370 4.710 4.350 -0.016 0.000 0.252 107 T C 0.506 175.309 174.700 0.171 0.000 1.053 107 T CA 0.297 62.501 62.100 0.174 0.000 0.964 107 T CB -0.213 68.781 68.868 0.210 0.000 1.005 107 T HN 0.594 nan 8.240 nan 0.000 0.532 108 R N -0.319 120.262 120.500 0.136 0.000 2.621 108 R HA 0.339 4.669 4.340 -0.016 0.000 0.284 108 R C 0.255 176.643 176.300 0.147 0.000 0.998 108 R CA -0.939 55.247 56.100 0.142 0.000 0.895 108 R CB 1.377 31.746 30.300 0.116 0.000 1.195 108 R HN 0.263 nan 8.270 nan 0.000 0.450 109 W N 3.511 124.803 121.300 -0.013 0.000 2.335 109 W HA -0.240 4.410 4.660 -0.018 0.000 0.311 109 W C 0.370 176.865 176.519 -0.040 0.000 1.213 109 W CA 2.023 59.348 57.345 -0.032 0.000 1.274 109 W CB 0.339 29.776 29.460 -0.039 0.000 1.148 109 W HN 0.697 nan 8.180 nan 0.000 0.498 110 E N 0.897 121.046 120.200 -0.085 0.000 2.058 110 E HA -0.251 4.089 4.350 -0.016 0.000 0.194 110 E C 1.611 178.047 176.600 -0.274 0.000 0.997 110 E CA 2.164 58.430 56.400 -0.224 0.000 0.801 110 E CB -0.820 28.849 29.700 -0.052 0.000 0.746 110 E HN 0.185 nan 8.360 nan 0.000 0.450 111 D N -0.053 120.226 120.400 -0.201 0.000 2.178 111 D HA -0.103 4.528 4.640 -0.016 0.000 0.201 111 D C 2.013 178.107 176.300 -0.343 0.000 0.980 111 D CA 1.356 55.156 54.000 -0.334 0.000 0.842 111 D CB -0.665 39.953 40.800 -0.303 0.000 0.948 111 D HN 0.325 nan 8.370 nan 0.000 0.472 112 G N 1.003 109.632 108.800 -0.285 0.000 2.421 112 G HA2 -0.281 3.669 3.960 -0.016 0.000 0.216 112 G HA3 -0.281 3.669 3.960 -0.016 0.000 0.216 112 G C 1.660 176.326 174.900 -0.390 0.000 1.171 112 G CA 0.612 45.539 45.100 -0.288 0.000 0.775 112 G HN 0.254 nan 8.290 nan 0.000 0.543 113 K N -0.254 119.809 120.400 -0.561 0.000 2.057 113 K HA 0.001 4.311 4.320 -0.016 0.000 0.206 113 K C 2.592 178.994 176.600 -0.329 0.000 1.050 113 K CA 0.769 56.753 56.287 -0.505 0.000 0.935 113 K CB -0.119 32.015 32.500 -0.609 0.000 0.715 113 K HN 0.159 nan 8.250 nan 0.000 0.439 114 R N 0.720 121.029 120.500 -0.319 0.000 2.120 114 R HA -0.057 4.273 4.340 -0.016 0.000 0.234 114 R C 2.196 178.347 176.300 -0.249 0.000 1.123 114 R CA 1.241 57.184 56.100 -0.263 0.000 0.975 114 R CB -0.018 30.107 30.300 -0.292 0.000 0.866 114 R HN 0.149 nan 8.270 nan 0.000 0.446 115 M N -0.619 118.816 119.600 -0.275 0.000 2.099 115 M HA -0.152 4.318 4.480 -0.016 0.000 0.262 115 M C 2.117 178.318 176.300 -0.165 0.000 1.067 115 M CA 1.320 56.489 55.300 -0.218 0.000 1.124 115 M CB 0.067 32.549 32.600 -0.198 0.000 1.353 115 M HN 0.016 nan 8.290 nan 0.000 0.410 116 V N 0.504 120.313 119.914 -0.175 0.000 2.626 116 V HA -0.243 3.867 4.120 -0.016 0.000 0.252 116 V C 2.263 178.282 176.094 -0.125 0.000 1.067 116 V CA 1.663 63.878 62.300 -0.142 0.000 1.081 116 V CB -0.677 31.058 31.823 -0.147 0.000 0.686 116 V HN 0.468 nan 8.190 nan 0.000 0.468 117 K N 0.512 120.831 120.400 -0.136 0.000 2.076 117 K HA -0.045 4.265 4.320 -0.016 0.000 0.204 117 K C 2.214 178.757 176.600 -0.095 0.000 1.051 117 K CA 1.245 57.466 56.287 -0.110 0.000 0.949 117 K CB -0.291 32.139 32.500 -0.116 0.000 0.726 117 K HN 0.355 nan 8.250 nan 0.000 0.443 118 A N 0.944 123.703 122.820 -0.102 0.000 1.940 118 A HA -0.184 4.127 4.320 -0.016 0.000 0.219 118 A C 2.336 179.872 177.584 -0.080 0.000 1.176 118 A CA 1.759 53.746 52.037 -0.084 0.000 0.631 118 A CB -0.998 17.949 19.000 -0.087 0.000 0.814 118 A HN 0.582 nan 8.150 nan 0.000 0.446 119 C N -0.781 118.466 119.300 -0.088 0.000 2.467 119 C HA -0.016 4.434 4.460 -0.016 0.000 0.279 119 C C 2.276 177.216 174.990 -0.084 0.000 1.347 119 C CA 0.602 59.568 59.018 -0.086 0.000 1.748 119 C CB -1.058 26.629 27.740 -0.088 0.000 1.977 119 C HN 0.575 nan 8.230 nan 0.000 0.501 120 D N 0.822 121.174 120.400 -0.080 0.000 2.104 120 D HA -0.155 4.475 4.640 -0.016 0.000 0.194 120 D C 2.090 178.354 176.300 -0.061 0.000 0.994 120 D CA 1.371 55.330 54.000 -0.069 0.000 0.830 120 D CB -0.409 40.352 40.800 -0.066 0.000 0.959 120 D HN 0.611 nan 8.370 nan 0.000 0.452 121 E N 0.188 120.352 120.200 -0.059 0.000 2.072 121 E HA -0.095 4.245 4.350 -0.016 0.000 0.191 121 E C 1.884 178.453 176.600 -0.052 0.000 0.985 121 E CA 0.975 57.345 56.400 -0.051 0.000 0.801 121 E CB -0.011 29.660 29.700 -0.048 0.000 0.750 121 E HN 0.160 nan 8.360 nan 0.000 0.452 122 A N 0.037 122.821 122.820 -0.061 0.000 2.172 122 A HA 0.071 4.382 4.320 -0.016 0.000 0.216 122 A C 1.796 179.332 177.584 -0.079 0.000 1.154 122 A CA 1.144 53.140 52.037 -0.069 0.000 0.701 122 A CB -0.757 18.195 19.000 -0.080 0.000 0.789 122 A HN 0.499 nan 8.150 nan 0.000 0.465 123 G N -1.637 107.118 108.800 -0.075 0.000 2.176 123 G HA2 -0.173 3.778 3.960 -0.016 0.000 0.252 123 G HA3 -0.173 3.778 3.960 -0.016 0.000 0.252 123 G C 0.144 174.984 174.900 -0.100 0.000 1.024 123 G CA 0.350 45.408 45.100 -0.071 0.000 0.755 123 G HN 0.770 nan 8.290 nan 0.000 0.507 124 V N -0.450 119.382 119.914 -0.137 0.000 2.834 124 V HA 0.727 4.837 4.120 -0.016 0.000 0.313 124 V C 0.908 176.944 176.094 -0.097 0.000 1.060 124 V CA -1.080 61.083 62.300 -0.228 0.000 0.989 124 V CB 1.746 33.406 31.823 -0.271 0.000 1.041 124 V HN 0.354 nan 8.190 nan 0.000 0.459 125 R N 1.935 122.486 120.500 0.085 0.000 2.441 125 R HA 0.543 4.874 4.340 -0.016 0.000 0.284 125 R C -0.967 175.300 176.300 -0.055 0.000 1.070 125 R CA -0.365 55.756 56.100 0.034 0.000 1.047 125 R CB 0.852 31.272 30.300 0.201 0.000 1.016 125 R HN 0.472 nan 8.270 nan 0.000 0.477 126 L N 4.729 125.804 121.223 -0.248 0.000 2.343 126 L HA 0.547 4.878 4.340 -0.016 0.000 0.278 126 L C -1.643 175.061 176.870 -0.278 0.000 0.996 126 L CA -0.177 54.577 54.840 -0.143 0.000 0.831 126 L CB 0.679 42.673 42.059 -0.109 0.000 1.232 126 L HN 0.490 nan 8.230 nan 0.000 0.413 127 F N 4.232 124.205 119.950 0.040 0.000 2.458 127 F HA 0.740 5.257 4.527 -0.017 0.000 0.330 127 F C -0.021 175.812 175.800 0.056 0.000 1.082 127 F CA -0.815 57.219 58.000 0.057 0.000 0.995 127 F CB 2.124 41.166 39.000 0.070 0.000 1.170 127 F HN 0.137 nan 8.300 nan 0.000 0.478 128 V N 3.004 123.067 119.914 0.249 0.000 2.531 128 V HA 0.288 4.399 4.120 -0.016 0.000 0.301 128 V C -0.516 175.589 176.094 0.018 0.000 1.034 128 V CA -1.055 61.307 62.300 0.104 0.000 0.865 128 V CB 1.720 33.572 31.823 0.048 0.000 0.995 128 V HN 0.492 nan 8.190 nan 0.000 0.424 129 V N 6.059 125.863 119.914 -0.183 0.000 2.403 129 V HA 0.169 4.280 4.120 -0.016 0.000 0.265 129 V C 0.540 176.385 176.094 -0.415 0.000 1.034 129 V CA -0.061 61.852 62.300 -0.646 0.000 1.036 129 V CB 0.031 31.546 31.823 -0.513 0.000 1.032 129 V HN 0.732 nan 8.190 nan 0.000 0.478 130 K N 5.934 126.098 120.400 -0.393 0.000 2.602 130 K HA 0.186 4.496 4.320 -0.016 0.000 0.201 130 K C 1.303 177.764 176.600 -0.231 0.000 1.070 130 K CA -0.355 55.821 56.287 -0.186 0.000 1.026 130 K CB 1.147 33.563 32.500 -0.141 0.000 1.534 130 K HN 0.743 nan 8.250 nan 0.000 0.560 131 Q N 0.387 119.968 119.800 -0.365 0.000 2.226 131 Q HA -0.167 4.163 4.340 -0.016 0.000 0.204 131 Q C 0.529 176.424 176.000 -0.177 0.000 0.975 131 Q CA 1.603 57.232 55.803 -0.291 0.000 0.866 131 Q CB -0.082 28.371 28.738 -0.475 0.000 0.915 131 Q HN 0.201 nan 8.270 nan 0.000 0.440 132 N N 0.985 119.554 118.700 -0.219 0.000 2.453 132 N HA -0.042 4.689 4.740 -0.016 0.000 0.183 132 N C 1.512 176.933 175.510 -0.148 0.000 1.041 132 N CA 0.621 53.555 53.050 -0.194 0.000 0.900 132 N CB -0.062 38.263 38.487 -0.271 0.000 0.961 132 N HN 0.296 nan 8.380 nan 0.000 0.443 133 R N -0.117 120.242 120.500 -0.235 0.000 2.200 133 R HA -0.008 4.322 4.340 -0.016 0.000 0.234 133 R C 1.107 177.352 176.300 -0.091 0.000 1.127 133 R CA 0.834 56.694 56.100 -0.400 0.000 0.989 133 R CB -0.014 29.836 30.300 -0.750 0.000 0.869 133 R HN 0.257 nan 8.270 nan 0.000 0.459 134 R N 0.414 120.897 120.500 -0.028 0.000 2.312 134 R HA 0.098 4.428 4.340 -0.016 0.000 0.205 134 R C -0.078 176.259 176.300 0.062 0.000 0.904 134 R CA -0.196 55.934 56.100 0.050 0.000 1.052 134 R CB -0.075 30.252 30.300 0.045 0.000 1.014 134 R HN 0.161 nan 8.270 nan 0.000 0.503 135 N N 1.447 120.173 118.700 0.042 0.000 2.232 135 N HA -0.124 4.606 4.740 -0.016 0.000 0.251 135 N C 0.984 176.544 175.510 0.084 0.000 1.242 135 N CA 0.529 53.610 53.050 0.051 0.000 0.837 135 N CB 0.513 39.023 38.487 0.039 0.000 1.079 135 N HN 0.094 nan 8.380 nan 0.000 0.461 136 A N 1.797 124.656 122.820 0.065 0.000 1.897 136 A HA -0.154 4.156 4.320 -0.016 0.000 0.215 136 A C 2.171 179.802 177.584 0.079 0.000 1.181 136 A CA 1.872 53.946 52.037 0.063 0.000 0.620 136 A CB -1.188 17.832 19.000 0.033 0.000 0.821 136 A HN 0.823 nan 8.150 nan 0.000 0.443 137 T N -0.364 114.239 114.554 0.081 0.000 2.635 137 T HA -0.219 4.122 4.350 -0.016 0.000 0.267 137 T C 1.780 176.583 174.700 0.173 0.000 1.040 137 T CA 1.841 64.008 62.100 0.111 0.000 1.156 137 T CB -0.866 68.070 68.868 0.114 0.000 0.863 137 T HN 0.301 nan 8.240 nan 0.000 0.430 138 L N 0.412 121.743 121.223 0.180 0.000 2.201 138 L HA -0.033 4.298 4.340 -0.016 0.000 0.212 138 L C 3.310 180.335 176.870 0.259 0.000 1.105 138 L CA 0.978 55.961 54.840 0.240 0.000 0.775 138 L CB -0.637 41.595 42.059 0.288 0.000 0.913 138 L HN 0.264 nan 8.230 nan 0.000 0.440 139 Q N 0.105 120.042 119.800 0.227 0.000 2.137 139 Q HA -0.050 4.281 4.340 -0.016 0.000 0.198 139 Q C 2.386 178.490 176.000 0.172 0.000 0.960 139 Q CA 1.187 57.118 55.803 0.213 0.000 0.847 139 Q CB -0.056 28.785 28.738 0.170 0.000 0.915 139 Q HN 0.527 nan 8.270 nan 0.000 0.448 140 L N -0.409 120.919 121.223 0.175 0.000 1.970 140 L HA -0.207 4.123 4.340 -0.016 0.000 0.212 140 L C 2.444 179.540 176.870 0.376 0.000 1.071 140 L CA 1.134 56.105 54.840 0.217 0.000 0.751 140 L CB -0.770 41.354 42.059 0.109 0.000 0.889 140 L HN 0.018 nan 8.230 nan 0.000 0.432 141 V N -0.000 120.153 119.914 0.398 0.000 2.332 141 V HA -0.300 3.811 4.120 -0.016 0.000 0.248 141 V C 2.559 178.740 176.094 0.145 0.000 1.055 141 V CA 1.995 64.497 62.300 0.337 0.000 1.038 141 V CB -0.554 31.431 31.823 0.270 0.000 0.651 141 V HN 0.403 nan 8.190 nan 0.000 0.450 142 K N 0.710 121.134 120.400 0.040 0.000 2.032 142 K HA -0.195 4.115 4.320 -0.016 0.000 0.209 142 K C 2.094 178.669 176.600 -0.043 0.000 1.048 142 K CA 1.630 57.833 56.287 -0.141 0.000 0.927 142 K CB -0.265 32.123 32.500 -0.186 0.000 0.712 142 K HN 0.294 nan 8.250 nan 0.000 0.441 143 K N 0.163 120.598 120.400 0.060 0.000 2.031 143 K HA 0.007 4.317 4.320 -0.016 0.000 0.205 143 K C 2.221 178.867 176.600 0.077 0.000 1.049 143 K CA 1.181 57.508 56.287 0.066 0.000 0.939 143 K CB -0.610 31.944 32.500 0.089 0.000 0.717 143 K HN 0.251 nan 8.250 nan 0.000 0.438 144 A N 2.212 125.111 122.820 0.133 0.000 1.849 144 A HA -0.204 4.107 4.320 -0.016 0.000 0.217 144 A C 2.353 180.036 177.584 0.165 0.000 1.202 144 A CA 1.766 53.845 52.037 0.070 0.000 0.629 144 A CB -0.928 18.073 19.000 0.002 0.000 0.834 144 A HN 0.206 nan 8.150 nan 0.000 0.447 145 I N -0.549 120.179 120.570 0.265 0.000 2.091 145 I HA -0.381 3.779 4.170 -0.016 0.000 0.240 145 I C 2.581 178.726 176.117 0.047 0.000 1.046 145 I CA 2.254 63.641 61.300 0.146 0.000 1.306 145 I CB -0.567 37.356 38.000 -0.129 0.000 1.018 145 I HN 0.462 nan 8.210 nan 0.000 0.404 146 E N 0.095 120.292 120.200 -0.005 0.000 2.118 146 E HA -0.284 4.057 4.350 -0.016 0.000 0.195 146 E C 2.085 178.687 176.600 0.005 0.000 0.992 146 E CA 1.130 57.519 56.400 -0.019 0.000 0.804 146 E CB -0.086 29.600 29.700 -0.023 0.000 0.741 146 E HN 0.547 nan 8.360 nan 0.000 0.458 147 Q N -1.032 118.781 119.800 0.021 0.000 2.515 147 Q HA 0.001 4.331 4.340 -0.016 0.000 0.212 147 Q C 1.100 177.111 176.000 0.019 0.000 0.970 147 Q CA 0.528 56.345 55.803 0.022 0.000 0.941 147 Q CB 0.462 29.222 28.738 0.038 0.000 0.998 147 Q HN 0.436 nan 8.270 nan 0.000 0.518 148 G N 0.847 109.663 108.800 0.027 0.000 2.179 148 G HA2 -0.365 3.585 3.960 -0.016 0.000 0.260 148 G HA3 -0.365 3.585 3.960 -0.016 0.000 0.260 148 G C 0.762 175.681 174.900 0.031 0.000 0.977 148 G CA 0.387 45.500 45.100 0.022 0.000 0.641 148 G HN 0.363 nan 8.290 nan 0.000 0.533 149 R N -0.859 119.650 120.500 0.015 0.000 2.211 149 R HA -0.048 4.282 4.340 -0.016 0.000 0.240 149 R C 1.884 178.195 176.300 0.019 0.000 1.144 149 R CA 1.655 57.731 56.100 -0.039 0.000 0.992 149 R CB -0.342 29.762 30.300 -0.327 0.000 0.869 149 R HN 0.522 nan 8.270 nan 0.000 0.462 150 F N -0.055 119.894 119.950 -0.002 0.000 2.698 150 F HA 0.188 4.698 4.527 -0.028 0.000 0.295 150 F C 1.876 177.553 175.800 -0.206 0.000 1.124 150 F CA 0.505 58.425 58.000 -0.134 0.000 1.426 150 F CB -0.012 38.854 39.000 -0.224 0.000 1.120 150 F HN 0.151 nan 8.300 nan 0.000 0.583 151 G N 0.842 109.642 108.800 0.001 0.000 2.591 151 G HA2 -0.387 3.564 3.960 -0.016 0.000 0.278 151 G HA3 -0.387 3.564 3.960 -0.016 0.000 0.278 151 G C -0.071 174.716 174.900 -0.189 0.000 1.293 151 G CA -0.276 44.773 45.100 -0.086 0.000 0.930 151 G HN 0.361 nan 8.290 nan 0.000 0.562 152 R N -0.200 120.143 120.500 -0.261 0.000 2.537 152 R HA 0.218 4.548 4.340 -0.016 0.000 0.281 152 R C 0.856 176.743 176.300 -0.689 0.000 0.988 152 R CA 0.240 56.103 56.100 -0.395 0.000 1.077 152 R CB -0.055 30.102 30.300 -0.239 0.000 0.932 152 R HN 0.397 nan 8.270 nan 0.000 0.409 153 I N 6.397 126.616 120.570 -0.586 0.000 2.365 153 I HA 0.047 4.207 4.170 -0.016 0.000 0.291 153 I C 0.120 176.028 176.117 -0.348 0.000 1.004 153 I CA -0.158 60.818 61.300 -0.540 0.000 1.311 153 I CB 0.991 38.660 38.000 -0.552 0.000 1.401 153 I HN 0.765 nan 8.210 nan 0.000 0.491 154 Y N 4.339 124.574 120.300 -0.108 0.000 2.539 154 Y HA 0.265 4.812 4.550 -0.006 0.000 0.284 154 Y C 0.670 176.555 175.900 -0.026 0.000 1.134 154 Y CA -0.244 57.830 58.100 -0.042 0.000 1.251 154 Y CB 0.209 38.651 38.460 -0.030 0.000 1.260 154 Y HN 0.511 nan 8.280 nan 0.000 0.528 155 M N 0.071 119.729 119.600 0.097 0.000 2.324 155 M HA 0.675 5.146 4.480 -0.016 0.000 0.288 155 M C -2.257 174.026 176.300 -0.029 0.000 1.097 155 M CA -0.555 54.785 55.300 0.066 0.000 0.928 155 M CB 2.015 34.672 32.600 0.095 0.000 1.648 155 M HN -0.222 nan 8.290 nan 0.000 0.460 156 V N 3.412 123.331 119.914 0.009 0.000 2.638 156 V HA 0.783 4.893 4.120 -0.016 0.000 0.306 156 V C -0.684 175.483 176.094 0.122 0.000 1.052 156 V CA -0.458 61.835 62.300 -0.012 0.000 0.885 156 V CB 2.229 33.961 31.823 -0.152 0.000 0.999 156 V HN 0.909 nan 8.190 nan 0.000 0.424 157 T N 3.720 118.327 114.554 0.089 0.000 2.916 157 T HA 0.681 5.022 4.350 -0.016 0.000 0.298 157 T C -0.999 173.749 174.700 0.079 0.000 1.031 157 T CA -0.391 61.772 62.100 0.105 0.000 0.993 157 T CB 1.938 70.855 68.868 0.082 0.000 1.045 157 T HN 0.366 nan 8.240 nan 0.000 0.454 158 V N 4.233 124.189 119.914 0.071 0.000 2.588 158 V HA 0.575 4.686 4.120 -0.016 0.000 0.304 158 V C -0.748 175.270 176.094 -0.128 0.000 1.042 158 V CA -0.984 61.328 62.300 0.020 0.000 0.877 158 V CB 2.152 34.030 31.823 0.092 0.000 0.996 158 V HN 0.752 nan 8.190 nan 0.000 0.425 159 N N 2.551 121.073 118.700 -0.296 0.000 2.321 159 N HA 0.701 5.432 4.740 -0.016 0.000 0.299 159 N C -1.125 173.852 175.510 -0.888 0.000 1.048 159 N CA -0.335 52.271 53.050 -0.741 0.000 0.836 159 N CB 2.393 40.257 38.487 -1.038 0.000 1.269 159 N HN 0.379 nan 8.380 nan 0.000 0.486 160 V N 3.058 122.360 119.914 -1.020 0.000 2.439 160 V HA 0.392 4.503 4.120 -0.016 0.000 0.277 160 V C -1.195 174.524 176.094 -0.625 0.000 1.008 160 V CA -0.596 61.068 62.300 -1.061 0.000 0.846 160 V CB 0.329 31.352 31.823 -1.333 0.000 1.031 160 V HN 0.423 nan 8.190 nan 0.000 0.441 161 F N 3.716 123.483 119.950 -0.305 0.000 2.319 161 F HA 0.611 5.129 4.527 -0.014 0.000 0.356 161 F C -0.229 175.668 175.800 0.160 0.000 1.100 161 F CA -1.341 56.619 58.000 -0.067 0.000 1.220 161 F CB 0.552 39.552 39.000 -0.000 0.000 1.506 161 F HN 0.378 nan 8.300 nan 0.000 0.512 162 W N 0.314 121.650 121.300 0.060 0.000 2.941 162 W HA 0.687 5.338 4.660 -0.015 0.000 0.352 162 W C -0.307 176.198 176.519 -0.023 0.000 1.368 162 W CA -1.294 56.041 57.345 -0.017 0.000 1.232 162 W CB 0.816 30.228 29.460 -0.080 0.000 1.586 162 W HN -0.099 nan 8.180 nan 0.000 0.649 163 T N 3.049 117.711 114.554 0.179 0.000 2.879 163 T HA 0.545 4.885 4.350 -0.016 0.000 0.290 163 T C -0.645 174.025 174.700 -0.051 0.000 0.993 163 T CA -0.843 61.284 62.100 0.045 0.000 0.975 163 T CB 1.661 70.522 68.868 -0.011 0.000 0.981 163 T HN 0.029 nan 8.240 nan 0.000 0.439 164 R N 3.311 123.788 120.500 -0.037 0.000 2.539 164 R HA 0.377 4.707 4.340 -0.016 0.000 0.295 164 R C -2.992 173.343 176.300 0.059 0.000 1.138 164 R CA -1.907 54.100 56.100 -0.155 0.000 0.936 164 R CB 1.921 31.989 30.300 -0.388 0.000 1.182 164 R HN 0.426 nan 8.270 nan 0.000 0.459 165 P HA 0.051 nan 4.420 nan 0.000 0.274 165 P C 0.435 177.875 177.300 0.233 0.000 1.246 165 P CA -0.291 62.883 63.100 0.123 0.000 0.795 165 P CB 1.072 32.815 31.700 0.072 0.000 1.006 166 Q N 1.077 121.007 119.800 0.217 0.000 2.152 166 Q HA -0.234 4.096 4.340 -0.016 0.000 0.206 166 Q C 1.789 177.908 176.000 0.197 0.000 0.985 166 Q CA 2.073 58.023 55.803 0.245 0.000 0.863 166 Q CB -0.580 28.233 28.738 0.126 0.000 0.904 166 Q HN 0.417 nan 8.270 nan 0.000 0.422 167 E N -0.727 119.544 120.200 0.119 0.000 2.118 167 E HA -0.252 4.088 4.350 -0.016 0.000 0.195 167 E C 1.943 178.561 176.600 0.030 0.000 0.992 167 E CA 1.461 57.899 56.400 0.062 0.000 0.804 167 E CB -1.102 28.624 29.700 0.042 0.000 0.741 167 E HN 0.642 nan 8.360 nan 0.000 0.458 168 Y N 1.442 121.680 120.300 -0.103 0.000 2.081 168 Y HA -0.327 4.213 4.550 -0.016 0.000 0.280 168 Y C 2.113 177.811 175.900 -0.337 0.000 1.163 168 Y CA 1.933 59.884 58.100 -0.248 0.000 1.135 168 Y CB -0.606 37.642 38.460 -0.354 0.000 0.970 168 Y HN -0.078 nan 8.280 nan 0.000 0.498 169 Y N 0.189 120.462 120.300 -0.044 0.000 2.352 169 Y HA -0.163 4.377 4.550 -0.017 0.000 0.292 169 Y C 2.007 177.770 175.900 -0.227 0.000 1.136 169 Y CA 1.380 59.356 58.100 -0.207 0.000 1.227 169 Y CB -0.401 38.028 38.460 -0.051 0.000 0.991 169 Y HN 0.195 nan 8.280 nan 0.000 0.545 170 D N -0.667 119.714 120.400 -0.031 0.000 2.323 170 D HA 0.023 4.653 4.640 -0.016 0.000 0.209 170 D C 2.159 178.408 176.300 -0.085 0.000 0.973 170 D CA 0.831 54.813 54.000 -0.030 0.000 0.874 170 D CB -0.230 40.577 40.800 0.011 0.000 0.930 170 D HN 0.272 nan 8.370 nan 0.000 0.521 171 A N 0.229 122.959 122.820 -0.151 0.000 2.024 171 A HA 0.217 4.527 4.320 -0.016 0.000 0.220 171 A C 1.104 178.609 177.584 -0.131 0.000 1.164 171 A CA 1.446 53.398 52.037 -0.143 0.000 0.643 171 A CB -0.023 18.863 19.000 -0.190 0.000 0.806 171 A HN 0.206 nan 8.150 nan 0.000 0.451 172 A N -2.085 120.617 122.820 -0.197 0.000 2.488 172 A HA 0.607 4.917 4.320 -0.016 0.000 0.295 172 A C 0.672 178.173 177.584 -0.139 0.000 1.045 172 A CA -0.491 51.474 52.037 -0.120 0.000 0.703 172 A CB 0.687 19.660 19.000 -0.046 0.000 1.271 172 A HN 0.189 nan 8.150 nan 0.000 0.400 173 R N 1.397 121.893 120.500 -0.007 0.000 2.153 173 R HA -0.191 4.139 4.340 -0.016 0.000 0.252 173 R C 1.778 178.124 176.300 0.077 0.000 1.158 173 R CA 2.676 58.795 56.100 0.033 0.000 0.975 173 R CB -0.140 30.199 30.300 0.066 0.000 0.871 173 R HN 0.960 nan 8.270 nan 0.000 0.450 174 W N 1.811 123.102 121.300 -0.014 0.000 2.519 174 W HA -0.019 4.631 4.660 -0.017 0.000 0.266 174 W C -0.049 176.560 176.519 0.150 0.000 1.253 174 W CA -0.126 57.250 57.345 0.052 0.000 1.274 174 W CB -0.403 28.997 29.460 -0.099 0.000 1.114 174 W HN -0.135 nan 8.180 nan 0.000 0.596 175 R N 0.833 120.906 120.500 -0.711 0.000 2.643 175 R HA 0.225 4.555 4.340 -0.016 0.000 0.270 175 R C 1.458 177.675 176.300 -0.139 0.000 1.061 175 R CA 0.844 56.505 56.100 -0.732 0.000 1.107 175 R CB 0.014 29.811 30.300 -0.838 0.000 0.999 175 R HN 0.261 nan 8.270 nan 0.000 0.460 176 G N 1.485 110.293 108.800 0.014 0.000 2.186 176 G HA2 -0.339 3.612 3.960 -0.016 0.000 0.266 176 G HA3 -0.339 3.612 3.960 -0.016 0.000 0.266 176 G C -0.042 174.779 174.900 -0.131 0.000 0.982 176 G CA 0.473 45.572 45.100 -0.001 0.000 0.670 176 G HN 0.510 nan 8.290 nan 0.000 0.533 177 K N -0.928 119.474 120.400 0.003 0.000 2.143 177 K HA 0.353 4.663 4.320 -0.016 0.000 0.272 177 K C 0.924 177.552 176.600 0.046 0.000 1.001 177 K CA -0.764 55.527 56.287 0.007 0.000 0.915 177 K CB 0.922 33.561 32.500 0.232 0.000 1.047 177 K HN 0.234 nan 8.250 nan 0.000 0.458 178 W N 1.395 122.720 121.300 0.041 0.000 2.354 178 W HA -0.193 4.457 4.660 -0.017 0.000 0.315 178 W C 2.143 178.649 176.519 -0.022 0.000 1.206 178 W CA 0.901 58.257 57.345 0.018 0.000 1.290 178 W CB -0.010 29.431 29.460 -0.033 0.000 1.152 178 W HN 0.779 nan 8.180 nan 0.000 0.489 179 E N -0.634 119.598 120.200 0.054 0.000 2.097 179 E HA -0.248 4.092 4.350 -0.016 0.000 0.196 179 E C 1.525 177.921 176.600 -0.340 0.000 1.000 179 E CA 2.042 58.227 56.400 -0.357 0.000 0.804 179 E CB -0.417 28.766 29.700 -0.861 0.000 0.740 179 E HN 0.439 nan 8.360 nan 0.000 0.454 180 W N -1.236 120.226 121.300 0.270 0.000 2.915 180 W HA 0.211 4.861 4.660 -0.017 0.000 0.276 180 W C 1.707 178.478 176.519 0.421 0.000 1.215 180 W CA -0.282 57.243 57.345 0.300 0.000 1.514 180 W CB 0.602 30.283 29.460 0.369 0.000 1.017 180 W HN 0.054 nan 8.180 nan 0.000 0.598 181 D N -1.790 118.955 120.400 0.576 0.000 2.559 181 D HA 0.235 4.866 4.640 -0.016 0.000 0.296 181 D C 1.327 177.859 176.300 0.387 0.000 1.118 181 D CA 1.931 56.251 54.000 0.535 0.000 0.967 181 D CB 0.243 41.260 40.800 0.361 0.000 1.607 181 D HN -0.026 nan 8.370 nan 0.000 0.493 182 G N -0.443 108.559 108.800 0.336 0.000 2.725 182 G HA2 0.218 4.168 3.960 -0.016 0.000 0.220 182 G HA3 0.218 4.168 3.960 -0.016 0.000 0.220 182 G C 0.452 175.480 174.900 0.213 0.000 1.357 182 G CA -0.086 45.242 45.100 0.381 0.000 0.866 182 G HN 0.689 nan 8.290 nan 0.000 0.548 183 G N -2.372 106.592 108.800 0.273 0.000 3.234 183 G HA2 0.772 4.722 3.960 -0.016 0.000 0.159 183 G HA3 0.772 4.722 3.960 -0.016 0.000 0.159 183 G C 1.485 176.549 174.900 0.273 0.000 1.175 183 G CA 1.306 46.504 45.100 0.163 0.000 0.900 183 G HN 1.993 nan 8.290 nan 0.000 0.621 184 A N -0.873 122.081 122.820 0.223 0.000 1.940 184 A HA 0.102 4.412 4.320 -0.016 0.000 0.219 184 A C 2.113 179.722 177.584 0.042 0.000 1.176 184 A CA 1.681 53.785 52.037 0.111 0.000 0.631 184 A CB -0.581 18.421 19.000 0.003 0.000 0.814 184 A HN 0.389 nan 8.150 nan 0.000 0.446 185 F N -1.235 118.832 119.950 0.195 0.000 2.118 185 F HA -0.006 4.510 4.527 -0.018 0.000 0.293 185 F C 2.531 178.397 175.800 0.111 0.000 1.102 185 F CA 1.758 59.844 58.000 0.142 0.000 1.247 185 F CB -0.330 38.782 39.000 0.187 0.000 1.017 185 F HN 0.195 nan 8.300 nan 0.000 0.475 186 M N -0.279 119.555 119.600 0.390 0.000 2.132 186 M HA -0.180 4.290 4.480 -0.016 0.000 0.263 186 M C 2.049 178.478 176.300 0.216 0.000 1.065 186 M CA 1.606 57.045 55.300 0.231 0.000 1.122 186 M CB -0.182 32.598 32.600 0.300 0.000 1.365 186 M HN 0.105 nan 8.290 nan 0.000 0.411 187 N N -0.208 118.646 118.700 0.257 0.000 2.288 187 N HA -0.095 4.636 4.740 -0.016 0.000 0.199 187 N C 1.491 177.134 175.510 0.222 0.000 1.043 187 N CA 1.559 54.760 53.050 0.251 0.000 0.947 187 N CB -0.435 38.228 38.487 0.292 0.000 1.140 187 N HN 0.267 nan 8.380 nan 0.000 0.490 188 Q N 0.222 120.149 119.800 0.212 0.000 2.170 188 Q HA 0.134 4.464 4.340 -0.016 0.000 0.203 188 Q C 1.322 177.387 176.000 0.108 0.000 0.976 188 Q CA 1.768 57.707 55.803 0.226 0.000 0.858 188 Q CB -0.205 28.659 28.738 0.209 0.000 0.907 188 Q HN 0.526 nan 8.270 nan 0.000 0.433 189 A N -0.157 122.647 122.820 -0.028 0.000 2.348 189 A HA 0.115 4.425 4.320 -0.016 0.000 0.224 189 A C 1.811 179.467 177.584 0.120 0.000 1.227 189 A CA 0.394 52.357 52.037 -0.122 0.000 0.885 189 A CB -0.173 18.594 19.000 -0.389 0.000 0.933 189 A HN 0.326 nan 8.150 nan 0.000 0.506 190 S N -0.156 115.603 115.700 0.097 0.000 2.419 190 S HA -0.218 4.242 4.470 -0.016 0.000 0.233 190 S C 1.573 176.153 174.600 -0.033 0.000 1.016 190 S CA 1.358 59.568 58.200 0.017 0.000 0.974 190 S CB -0.830 62.335 63.200 -0.059 0.000 0.786 190 S HN 0.717 nan 8.310 nan 0.000 0.492 191 H N -0.431 118.719 119.070 0.133 0.000 2.502 191 H HA 0.095 4.641 4.556 -0.017 0.000 0.283 191 H C 1.377 176.658 175.328 -0.078 0.000 1.015 191 H CA 1.267 57.312 56.048 -0.006 0.000 1.298 191 H CB -0.205 29.507 29.762 -0.083 0.000 1.411 191 H HN 0.571 nan 8.280 nan 0.000 0.556 192 Y N 0.030 120.396 120.300 0.110 0.000 2.314 192 Y HA -0.110 4.430 4.550 -0.015 0.000 0.294 192 Y C 2.709 178.657 175.900 0.080 0.000 1.119 192 Y CA 0.322 58.458 58.100 0.060 0.000 1.179 192 Y CB -0.172 38.246 38.460 -0.071 0.000 1.025 192 Y HN -0.118 nan 8.280 nan 0.000 0.541 193 V N 0.427 120.471 119.914 0.217 0.000 2.392 193 V HA -0.339 3.771 4.120 -0.016 0.000 0.249 193 V C 1.871 178.054 176.094 0.147 0.000 1.059 193 V CA 2.311 64.713 62.300 0.171 0.000 1.051 193 V CB -0.648 31.264 31.823 0.149 0.000 0.658 193 V HN 0.404 nan 8.190 nan 0.000 0.455 194 D N -0.067 120.406 120.400 0.121 0.000 2.221 194 D HA -0.185 4.445 4.640 -0.016 0.000 0.204 194 D C 1.921 178.364 176.300 0.238 0.000 0.982 194 D CA 1.202 55.279 54.000 0.128 0.000 0.857 194 D CB -0.157 40.673 40.800 0.050 0.000 0.934 194 D HN 0.454 nan 8.370 nan 0.000 0.475 195 L N -0.211 121.161 121.223 0.248 0.000 2.201 195 L HA -0.095 4.236 4.340 -0.016 0.000 0.212 195 L C 2.424 179.481 176.870 0.312 0.000 1.105 195 L CA 0.317 55.360 54.840 0.338 0.000 0.775 195 L CB -0.421 41.784 42.059 0.243 0.000 0.913 195 L HN 0.215 nan 8.230 nan 0.000 0.440 196 L N -0.084 121.319 121.223 0.300 0.000 1.989 196 L HA -0.263 4.067 4.340 -0.016 0.000 0.211 196 L C 2.466 179.602 176.870 0.444 0.000 1.071 196 L CA 1.824 56.906 54.840 0.404 0.000 0.749 196 L CB -0.597 41.625 42.059 0.271 0.000 0.890 196 L HN 0.400 nan 8.230 nan 0.000 0.431 197 D N -1.047 119.543 120.400 0.316 0.000 2.213 197 D HA -0.188 4.443 4.640 -0.016 0.000 0.205 197 D C 2.053 178.522 176.300 0.281 0.000 0.961 197 D CA 0.474 54.648 54.000 0.289 0.000 0.853 197 D CB 0.094 41.007 40.800 0.189 0.000 0.967 197 D HN 0.364 nan 8.370 nan 0.000 0.496 198 W N 1.477 122.844 121.300 0.113 0.000 2.407 198 W HA 0.010 4.675 4.660 0.008 0.000 0.305 198 W C 2.009 178.569 176.519 0.068 0.000 1.196 198 W CA 1.021 58.416 57.345 0.083 0.000 1.311 198 W CB -0.524 28.980 29.460 0.073 0.000 1.135 198 W HN -0.097 nan 8.180 nan 0.000 0.514 199 L N -0.362 120.749 121.223 -0.187 0.000 2.034 199 L HA -0.148 4.182 4.340 -0.016 0.000 0.203 199 L C 2.218 178.928 176.870 -0.265 0.000 1.074 199 L CA 1.243 55.844 54.840 -0.397 0.000 0.748 199 L CB -1.160 40.753 42.059 -0.244 0.000 0.905 199 L HN -0.204 nan 8.230 nan 0.000 0.439 200 V N -0.818 119.008 119.914 -0.147 0.000 2.719 200 V HA 0.216 4.326 4.120 -0.016 0.000 0.252 200 V C 1.038 177.079 176.094 -0.088 0.000 1.065 200 V CA 0.843 62.979 62.300 -0.273 0.000 1.086 200 V CB -0.909 30.500 31.823 -0.691 0.000 0.700 200 V HN 0.660 nan 8.190 nan 0.000 0.467 201 G N 0.496 109.358 108.800 0.102 0.000 2.362 201 G HA2 -0.032 3.918 3.960 -0.016 0.000 0.517 201 G HA3 -0.032 3.918 3.960 -0.016 0.000 0.517 201 G C -3.242 171.847 174.900 0.315 0.000 1.256 201 G CA -0.480 44.724 45.100 0.172 0.000 1.027 201 G HN 0.159 nan 8.290 nan 0.000 0.491 202 P HA 0.488 nan 4.420 nan 0.000 0.286 202 P C 0.110 177.444 177.300 0.056 0.000 1.269 202 P CA -0.222 62.956 63.100 0.129 0.000 0.787 202 P CB 1.590 33.330 31.700 0.067 0.000 0.920 203 V N 3.963 123.787 119.914 -0.149 0.000 2.614 203 V HA -0.002 4.109 4.120 -0.016 0.000 0.291 203 V C 1.945 177.879 176.094 -0.267 0.000 1.049 203 V CA 0.405 62.436 62.300 -0.448 0.000 1.038 203 V CB 0.877 32.357 31.823 -0.572 0.000 0.980 203 V HN 0.696 nan 8.190 nan 0.000 0.481 204 E N 2.793 122.842 120.200 -0.252 0.000 2.140 204 E HA 0.022 4.363 4.350 -0.016 0.000 0.191 204 E C 0.609 177.111 176.600 -0.163 0.000 0.973 204 E CA 1.040 57.348 56.400 -0.154 0.000 0.829 204 E CB 0.730 30.373 29.700 -0.094 0.000 0.781 204 E HN 0.837 nan 8.360 nan 0.000 0.466 205 S N -0.755 114.825 115.700 -0.199 0.000 2.587 205 S HA 0.528 4.988 4.470 -0.016 0.000 0.269 205 S C -0.663 173.818 174.600 -0.198 0.000 1.154 205 S CA -0.382 57.715 58.200 -0.173 0.000 0.824 205 S CB 1.599 64.732 63.200 -0.111 0.000 1.118 205 S HN 0.204 nan 8.310 nan 0.000 0.462 206 V N -1.203 118.608 119.914 -0.171 0.000 3.159 206 V HA 0.908 5.018 4.120 -0.016 0.000 0.308 206 V C -1.605 174.438 176.094 -0.086 0.000 1.190 206 V CA -0.941 61.265 62.300 -0.156 0.000 1.037 206 V CB 1.418 33.113 31.823 -0.213 0.000 1.060 206 V HN 1.273 nan 8.190 nan 0.000 0.437 207 Y N 0.869 121.069 120.300 -0.168 0.000 2.477 207 Y HA 0.886 5.425 4.550 -0.017 0.000 0.347 207 Y C -0.279 175.493 175.900 -0.213 0.000 0.981 207 Y CA 0.015 57.998 58.100 -0.194 0.000 1.033 207 Y CB 2.038 40.387 38.460 -0.186 0.000 1.245 207 Y HN 1.293 nan 8.280 nan 0.000 0.455 208 A N 4.102 126.464 122.820 -0.763 0.000 2.515 208 A HA 0.731 5.041 4.320 -0.016 0.000 0.298 208 A C -2.478 174.852 177.584 -0.424 0.000 1.059 208 A CA -0.560 51.251 52.037 -0.377 0.000 0.698 208 A CB 0.922 19.716 19.000 -0.344 0.000 1.289 208 A HN 0.688 nan 8.150 nan 0.000 0.404 209 Y N 0.749 121.072 120.300 0.039 0.000 2.352 209 Y HA 0.650 5.191 4.550 -0.016 0.000 0.339 209 Y C 0.917 176.855 175.900 0.063 0.000 0.992 209 Y CA 0.008 58.148 58.100 0.066 0.000 1.100 209 Y CB 2.486 41.024 38.460 0.130 0.000 1.192 209 Y HN 0.834 nan 8.280 nan 0.000 0.458 210 T N -0.344 114.330 114.554 0.200 0.000 2.883 210 T HA 0.994 5.334 4.350 -0.016 0.000 0.296 210 T C -0.837 173.957 174.700 0.156 0.000 1.117 210 T CA -0.812 61.408 62.100 0.200 0.000 1.006 210 T CB 2.117 71.088 68.868 0.171 0.000 1.191 210 T HN 0.961 nan 8.240 nan 0.000 0.508 211 A N 0.364 123.264 122.820 0.132 0.000 2.586 211 A HA 0.721 5.031 4.320 -0.016 0.000 0.290 211 A C -0.573 177.037 177.584 0.045 0.000 1.086 211 A CA -0.984 51.104 52.037 0.085 0.000 0.665 211 A CB 1.018 20.061 19.000 0.070 0.000 1.279 211 A HN 0.874 nan 8.150 nan 0.000 0.423 212 T N 2.378 116.937 114.554 0.009 0.000 3.005 212 T HA 0.368 4.709 4.350 -0.016 0.000 0.323 212 T C 1.074 175.762 174.700 -0.021 0.000 1.131 212 T CA -0.091 61.986 62.100 -0.039 0.000 0.977 212 T CB -0.260 68.560 68.868 -0.080 0.000 1.055 212 T HN 0.451 nan 8.240 nan 0.000 0.562 213 L N 1.114 122.330 121.223 -0.011 0.000 2.209 213 L HA 0.173 4.504 4.340 -0.016 0.000 0.207 213 L C 2.190 179.052 176.870 -0.012 0.000 1.094 213 L CA 0.797 55.635 54.840 -0.004 0.000 0.790 213 L CB -0.108 41.955 42.059 0.006 0.000 0.932 213 L HN 0.697 nan 8.230 nan 0.000 0.447 214 A N -2.134 120.673 122.820 -0.023 0.000 1.999 214 A HA 0.214 4.524 4.320 -0.016 0.000 0.190 214 A C 0.647 178.208 177.584 -0.038 0.000 1.737 214 A CA -0.403 51.623 52.037 -0.018 0.000 1.257 214 A CB 0.426 19.428 19.000 0.005 0.000 1.401 214 A HN -0.023 nan 8.150 nan 0.000 0.430 215 R N 0.709 121.160 120.500 -0.083 0.000 2.641 215 R HA 0.257 4.588 4.340 -0.016 0.000 0.269 215 R C -0.180 176.029 176.300 -0.151 0.000 1.074 215 R CA -0.310 55.707 56.100 -0.138 0.000 1.133 215 R CB 0.170 30.278 30.300 -0.320 0.000 1.029 215 R HN 0.304 nan 8.270 nan 0.000 0.488 216 R N 3.151 123.578 120.500 -0.123 0.000 2.870 216 R HA 0.242 4.572 4.340 -0.016 0.000 0.254 216 R C -0.082 176.119 176.300 -0.165 0.000 1.392 216 R CA 0.041 56.079 56.100 -0.103 0.000 1.322 216 R CB -0.537 29.735 30.300 -0.046 0.000 1.205 216 R HN 0.563 nan 8.270 nan 0.000 0.597 217 I N -2.652 117.775 120.570 -0.238 0.000 3.352 217 I HA 0.374 4.535 4.170 -0.016 0.000 0.316 217 I C 0.128 176.073 176.117 -0.285 0.000 1.214 217 I CA -1.050 60.077 61.300 -0.289 0.000 0.934 217 I CB 2.002 39.698 38.000 -0.507 0.000 1.310 217 I HN 0.132 nan 8.210 nan 0.000 0.475 218 E N 0.869 120.851 120.200 -0.363 0.000 2.127 218 E HA 0.241 4.582 4.350 -0.016 0.000 0.191 218 E C 0.860 176.970 176.600 -0.817 0.000 0.964 218 E CA 0.599 56.719 56.400 -0.467 0.000 0.832 218 E CB 0.418 29.793 29.700 -0.542 0.000 0.790 218 E HN 0.697 nan 8.360 nan 0.000 0.465 219 A N 1.784 123.989 122.820 -1.025 0.000 2.274 219 A HA 0.189 4.499 4.320 -0.016 0.000 0.297 219 A C 0.073 177.321 177.584 -0.560 0.000 1.191 219 A CA -0.608 50.620 52.037 -1.349 0.000 0.889 219 A CB 0.330 18.687 19.000 -1.072 0.000 1.294 219 A HN 0.102 nan 8.150 nan 0.000 0.506 220 E N -0.144 119.861 120.200 -0.326 0.000 2.343 220 E HA 0.163 4.504 4.350 -0.016 0.000 0.269 220 E C -1.030 175.558 176.600 -0.019 0.000 1.047 220 E CA 0.173 56.530 56.400 -0.071 0.000 0.874 220 E CB 1.132 30.889 29.700 0.095 0.000 1.033 220 E HN 0.589 nan 8.360 nan 0.000 0.409 221 D N 0.965 121.358 120.400 -0.011 0.000 2.417 221 D HA 0.095 4.725 4.640 -0.016 0.000 0.207 221 D C -0.332 176.002 176.300 0.056 0.000 1.075 221 D CA 0.011 54.018 54.000 0.012 0.000 0.851 221 D CB 0.403 41.183 40.800 -0.033 0.000 0.976 221 D HN 0.327 nan 8.370 nan 0.000 0.505 222 T N -0.734 113.874 114.554 0.090 0.000 2.933 222 T HA 0.749 5.089 4.350 -0.016 0.000 0.305 222 T C -0.291 174.549 174.700 0.233 0.000 1.092 222 T CA -0.513 61.658 62.100 0.118 0.000 1.008 222 T CB 2.099 71.017 68.868 0.083 0.000 1.102 222 T HN 0.291 nan 8.240 nan 0.000 0.469 223 G N 0.396 109.384 108.800 0.313 0.000 2.523 223 G HA2 0.597 4.547 3.960 -0.016 0.000 0.291 223 G HA3 0.597 4.547 3.960 -0.016 0.000 0.291 223 G C -2.179 173.029 174.900 0.514 0.000 1.450 223 G CA -0.515 44.881 45.100 0.493 0.000 0.790 223 G HN 0.738 nan 8.290 nan 0.000 0.496 224 V N -0.265 119.911 119.914 0.437 0.000 2.760 224 V HA 0.842 4.953 4.120 -0.016 0.000 0.309 224 V C -0.129 176.130 176.094 0.275 0.000 1.077 224 V CA -0.322 62.206 62.300 0.380 0.000 0.910 224 V CB 1.794 33.803 31.823 0.309 0.000 1.008 224 V HN 1.673 nan 8.190 nan 0.000 0.424 225 A N 3.173 126.131 122.820 0.229 0.000 2.335 225 A HA 0.917 5.227 4.320 -0.016 0.000 0.304 225 A C -0.083 177.561 177.584 0.100 0.000 1.118 225 A CA -0.203 51.883 52.037 0.083 0.000 0.757 225 A CB 1.381 20.349 19.000 -0.054 0.000 1.188 225 A HN 1.426 nan 8.150 nan 0.000 0.460 226 A N 2.366 125.246 122.820 0.101 0.000 2.388 226 A HA 0.701 5.012 4.320 -0.016 0.000 0.257 226 A C -0.389 177.186 177.584 -0.016 0.000 1.095 226 A CA 0.054 52.135 52.037 0.073 0.000 0.791 226 A CB -0.086 18.971 19.000 0.095 0.000 1.029 226 A HN 0.953 nan 8.150 nan 0.000 0.489 227 L N 1.400 122.589 121.223 -0.058 0.000 2.409 227 L HA 0.696 5.026 4.340 -0.016 0.000 0.262 227 L C -0.017 176.751 176.870 -0.169 0.000 0.992 227 L CA -0.549 54.153 54.840 -0.230 0.000 0.817 227 L CB 2.230 43.987 42.059 -0.504 0.000 1.350 227 L HN 0.834 nan 8.230 nan 0.000 0.411 228 R N 1.416 121.779 120.500 -0.229 0.000 2.513 228 R HA 0.436 4.766 4.340 -0.016 0.000 0.301 228 R C -1.487 174.699 176.300 -0.191 0.000 0.968 228 R CA -0.427 55.627 56.100 -0.077 0.000 0.872 228 R CB 1.447 31.729 30.300 -0.031 0.000 1.177 228 R HN 0.548 nan 8.270 nan 0.000 0.444 229 W N 4.235 125.453 121.300 -0.137 0.000 2.303 229 W HA 0.258 4.912 4.660 -0.010 0.000 0.334 229 W C 1.151 177.512 176.519 -0.263 0.000 1.197 229 W CA -0.488 56.686 57.345 -0.285 0.000 1.262 229 W CB 1.079 30.174 29.460 -0.608 0.000 1.153 229 W HN 0.640 nan 8.180 nan 0.000 0.596 230 R N 0.170 120.650 120.500 -0.032 0.000 2.117 230 R HA -0.224 4.106 4.340 -0.016 0.000 0.243 230 R C 1.653 177.983 176.300 0.051 0.000 1.143 230 R CA 2.100 58.198 56.100 -0.003 0.000 0.968 230 R CB -0.416 29.892 30.300 0.013 0.000 0.863 230 R HN 0.544 nan 8.270 nan 0.000 0.444 231 H N -2.018 117.138 119.070 0.144 0.000 2.547 231 H HA 0.241 4.789 4.556 -0.015 0.000 0.266 231 H C 1.154 176.536 175.328 0.090 0.000 0.988 231 H CA 0.558 56.654 56.048 0.081 0.000 1.147 231 H CB 0.095 29.873 29.762 0.027 0.000 1.365 231 H HN 0.360 nan 8.280 nan 0.000 0.589 232 G N -0.730 108.225 108.800 0.258 0.000 2.238 232 G HA2 -0.231 3.719 3.960 -0.016 0.000 0.217 232 G HA3 -0.231 3.719 3.960 -0.016 0.000 0.217 232 G C 0.759 175.824 174.900 0.274 0.000 0.996 232 G CA -0.037 45.200 45.100 0.229 0.000 0.632 232 G HN 0.892 nan 8.290 nan 0.000 0.503 233 A N 0.182 123.233 122.820 0.384 0.000 2.492 233 A HA 0.694 5.004 4.320 -0.016 0.000 0.236 233 A C 0.474 178.296 177.584 0.397 0.000 1.078 233 A CA 1.229 53.451 52.037 0.307 0.000 0.773 233 A CB 0.190 19.287 19.000 0.162 0.000 1.023 233 A HN 0.777 nan 8.150 nan 0.000 0.504 234 M N -0.245 119.560 119.600 0.341 0.000 2.658 234 M HA 0.676 5.146 4.480 -0.016 0.000 0.295 234 M C 0.251 176.794 176.300 0.405 0.000 1.248 234 M CA 0.149 55.660 55.300 0.352 0.000 0.843 234 M CB 2.894 35.609 32.600 0.190 0.000 1.749 234 M HN 1.074 nan 8.290 nan 0.000 0.464 235 G N -0.030 108.994 108.800 0.374 0.000 2.428 235 G HA2 0.683 4.633 3.960 -0.016 0.000 0.304 235 G HA3 0.683 4.633 3.960 -0.016 0.000 0.304 235 G C -1.951 173.081 174.900 0.220 0.000 1.303 235 G CA -0.259 45.046 45.100 0.342 0.000 0.825 235 G HN 0.939 nan 8.290 nan 0.000 0.484 236 S N -1.679 114.144 115.700 0.204 0.000 2.596 236 S HA 0.786 5.246 4.470 -0.016 0.000 0.270 236 S C -1.413 173.285 174.600 0.163 0.000 1.155 236 S CA -0.688 57.607 58.200 0.159 0.000 0.827 236 S CB 1.892 65.182 63.200 0.149 0.000 1.130 236 S HN 1.589 nan 8.310 nan 0.000 0.467 237 I N 1.415 122.088 120.570 0.170 0.000 2.499 237 I HA 0.518 4.678 4.170 -0.016 0.000 0.288 237 I C -1.790 174.451 176.117 0.207 0.000 1.048 237 I CA -0.663 60.739 61.300 0.170 0.000 1.062 237 I CB 1.485 39.612 38.000 0.212 0.000 1.238 237 I HN 0.751 nan 8.210 nan 0.000 0.426 238 N N 7.139 125.895 118.700 0.093 0.000 2.399 238 N HA 0.516 5.247 4.740 -0.016 0.000 0.280 238 N C -1.449 174.070 175.510 0.014 0.000 1.008 238 N CA -0.416 52.730 53.050 0.160 0.000 0.894 238 N CB 2.816 41.465 38.487 0.269 0.000 1.273 238 N HN 0.232 nan 8.380 nan 0.000 0.486 239 V N 0.915 120.825 119.914 -0.006 0.000 2.686 239 V HA 0.577 4.688 4.120 -0.016 0.000 0.306 239 V C -0.167 175.902 176.094 -0.042 0.000 1.065 239 V CA -0.456 61.704 62.300 -0.233 0.000 0.894 239 V CB 2.205 33.545 31.823 -0.805 0.000 1.004 239 V HN 0.703 nan 8.190 nan 0.000 0.424 240 T N 4.797 119.362 114.554 0.019 0.000 2.923 240 T HA 0.496 4.836 4.350 -0.016 0.000 0.311 240 T C -0.211 174.524 174.700 0.058 0.000 1.183 240 T CA -0.483 61.645 62.100 0.046 0.000 1.020 240 T CB 1.479 70.387 68.868 0.066 0.000 1.165 240 T HN 0.470 nan 8.240 nan 0.000 0.482 241 M N 4.434 124.076 119.600 0.070 0.000 2.484 241 M HA 0.339 4.809 4.480 -0.016 0.000 0.307 241 M C 0.388 176.750 176.300 0.104 0.000 1.149 241 M CA 0.271 55.637 55.300 0.110 0.000 0.972 241 M CB -0.278 32.402 32.600 0.133 0.000 1.400 241 M HN 0.523 nan 8.290 nan 0.000 0.508 242 L N 0.041 121.314 121.223 0.084 0.000 2.818 242 L HA 0.198 4.528 4.340 -0.016 0.000 0.243 242 L C 0.216 177.131 176.870 0.076 0.000 1.185 242 L CA -0.125 54.759 54.840 0.073 0.000 0.988 242 L CB -0.308 41.782 42.059 0.052 0.000 1.292 242 L HN 0.040 nan 8.230 nan 0.000 0.519 243 T N 0.152 114.757 114.554 0.085 0.000 2.853 243 T HA -0.020 4.320 4.350 -0.016 0.000 0.298 243 T C -0.383 174.370 174.700 0.088 0.000 0.978 243 T CA 0.210 62.359 62.100 0.082 0.000 1.152 243 T CB 0.232 69.168 68.868 0.112 0.000 0.914 243 T HN 0.075 nan 8.240 nan 0.000 0.539 244 Y N 7.096 127.399 120.300 0.004 0.000 2.359 244 Y HA 0.381 4.921 4.550 -0.016 0.000 0.334 244 Y C -1.563 174.343 175.900 0.011 0.000 1.058 244 Y CA -1.790 56.313 58.100 0.006 0.000 1.244 244 Y CB 1.133 39.591 38.460 -0.003 0.000 1.187 244 Y HN 0.447 nan 8.280 nan 0.000 0.510 245 P HA 0.111 nan 4.420 nan 0.000 0.310 245 P C -1.532 175.566 177.300 -0.337 0.000 1.351 245 P CA 0.175 62.763 63.100 -0.854 0.000 1.116 245 P CB 0.992 31.932 31.700 -1.266 0.000 1.589 246 Q N -1.100 118.577 119.800 -0.206 0.000 2.685 246 Q HA 0.353 4.684 4.340 -0.016 0.000 0.301 246 Q C -1.279 174.691 176.000 -0.049 0.000 0.924 246 Q CA -0.889 54.842 55.803 -0.120 0.000 0.755 246 Q CB -0.006 28.655 28.738 -0.128 0.000 1.470 246 Q HN -0.349 nan 8.270 nan 0.000 0.434 247 N N 0.294 118.959 118.700 -0.057 0.000 2.294 247 N HA -0.001 4.730 4.740 -0.016 0.000 0.248 247 N C -0.072 175.489 175.510 0.085 0.000 1.242 247 N CA 0.423 53.479 53.050 0.009 0.000 0.848 247 N CB 0.617 38.984 38.487 -0.199 0.000 1.084 247 N HN 0.655 nan 8.380 nan 0.000 0.457 248 L N 0.697 122.051 121.223 0.218 0.000 2.806 248 L HA 0.416 4.746 4.340 -0.016 0.000 0.242 248 L C -0.084 176.926 176.870 0.234 0.000 1.068 248 L CA 0.759 55.716 54.840 0.195 0.000 0.923 248 L CB 0.311 42.496 42.059 0.210 0.000 1.364 248 L HN 0.676 nan 8.230 nan 0.000 0.511 249 E N -1.140 119.249 120.200 0.314 0.000 2.400 249 E HA 0.524 4.864 4.350 -0.016 0.000 0.285 249 E C -1.484 175.176 176.600 0.101 0.000 1.005 249 E CA -0.269 56.249 56.400 0.197 0.000 0.816 249 E CB 1.497 31.279 29.700 0.136 0.000 1.220 249 E HN 0.120 nan 8.360 nan 0.000 0.426 250 G N 1.687 110.564 108.800 0.128 0.000 2.737 250 G HA2 0.561 4.512 3.960 -0.016 0.000 0.290 250 G HA3 0.561 4.512 3.960 -0.016 0.000 0.290 250 G C -1.122 173.854 174.900 0.126 0.000 1.482 250 G CA -0.215 44.876 45.100 -0.016 0.000 1.017 250 G HN 0.449 nan 8.290 nan 0.000 0.529 251 S N 1.266 116.976 115.700 0.017 0.000 2.556 251 S HA 0.799 5.259 4.470 -0.016 0.000 0.271 251 S C -1.048 173.604 174.600 0.086 0.000 1.135 251 S CA -0.859 57.389 58.200 0.080 0.000 0.858 251 S CB 2.157 65.373 63.200 0.027 0.000 1.114 251 S HN 0.984 nan 8.310 nan 0.000 0.468 252 I N 1.025 121.662 120.570 0.111 0.000 2.582 252 I HA 0.667 4.828 4.170 -0.016 0.000 0.292 252 I C -1.482 174.677 176.117 0.070 0.000 1.066 252 I CA -0.177 61.179 61.300 0.094 0.000 1.053 252 I CB 2.224 40.290 38.000 0.110 0.000 1.241 252 I HN 0.811 nan 8.210 nan 0.000 0.421 253 T N 7.992 122.572 114.554 0.042 0.000 2.840 253 T HA 0.571 4.911 4.350 -0.016 0.000 0.287 253 T C -0.554 174.128 174.700 -0.030 0.000 0.991 253 T CA -0.263 61.851 62.100 0.023 0.000 0.964 253 T CB 0.955 69.843 68.868 0.033 0.000 0.954 253 T HN 0.310 nan 8.240 nan 0.000 0.438 254 I N 4.543 125.071 120.570 -0.071 0.000 2.389 254 I HA 0.468 4.628 4.170 -0.016 0.000 0.288 254 I C -0.840 175.211 176.117 -0.110 0.000 0.999 254 I CA -0.889 60.292 61.300 -0.199 0.000 1.129 254 I CB 1.547 39.276 38.000 -0.451 0.000 1.288 254 I HN 0.342 nan 8.210 nan 0.000 0.444 255 L N 6.125 127.286 121.223 -0.102 0.000 2.325 255 L HA 0.833 5.163 4.340 -0.016 0.000 0.281 255 L C 0.323 177.139 176.870 -0.090 0.000 1.004 255 L CA -0.331 54.490 54.840 -0.032 0.000 0.823 255 L CB 1.749 43.824 42.059 0.028 0.000 1.236 255 L HN 0.693 nan 8.230 nan 0.000 0.415 256 G N 0.626 109.363 108.800 -0.105 0.000 3.015 256 G HA2 0.307 4.257 3.960 -0.016 0.000 0.281 256 G HA3 0.307 4.257 3.960 -0.016 0.000 0.281 256 G C 0.180 174.850 174.900 -0.384 0.000 1.386 256 G CA -0.277 44.574 45.100 -0.416 0.000 0.959 256 G HN 0.651 nan 8.290 nan 0.000 0.522 257 E N -0.100 119.745 120.200 -0.593 0.000 2.021 257 E HA -0.223 4.118 4.350 -0.016 0.000 0.200 257 E C 1.712 178.257 176.600 -0.091 0.000 1.015 257 E CA 1.929 58.229 56.400 -0.168 0.000 0.824 257 E CB -0.114 29.505 29.700 -0.135 0.000 0.762 257 E HN 0.487 nan 8.360 nan 0.000 0.454 258 K N -0.517 119.801 120.400 -0.136 0.000 2.410 258 K HA 0.293 4.604 4.320 -0.016 0.000 0.200 258 K C 0.087 176.486 176.600 -0.335 0.000 1.023 258 K CA 0.211 56.407 56.287 -0.152 0.000 1.149 258 K CB 1.174 33.623 32.500 -0.084 0.000 0.859 258 K HN 0.111 nan 8.250 nan 0.000 0.514 259 G N 0.227 108.759 108.800 -0.446 0.000 2.591 259 G HA2 0.473 4.424 3.960 -0.016 0.000 0.306 259 G HA3 0.473 4.424 3.960 -0.016 0.000 0.306 259 G C -1.455 173.063 174.900 -0.636 0.000 1.334 259 G CA -0.479 44.020 45.100 -1.002 0.000 0.981 259 G HN 0.004 nan 8.290 nan 0.000 0.491 260 T N 0.719 114.759 114.554 -0.857 0.000 3.031 260 T HA 0.565 4.905 4.350 -0.016 0.000 0.305 260 T C -0.828 173.629 174.700 -0.406 0.000 0.985 260 T CA -0.313 61.540 62.100 -0.413 0.000 1.008 260 T CB 1.576 70.291 68.868 -0.255 0.000 1.005 260 T HN 0.505 nan 8.240 nan 0.000 0.444 261 V N 3.336 123.160 119.914 -0.149 0.000 2.808 261 V HA 0.657 4.768 4.120 -0.016 0.000 0.308 261 V C -0.403 175.725 176.094 0.056 0.000 1.099 261 V CA -1.035 61.234 62.300 -0.053 0.000 0.920 261 V CB 2.381 34.199 31.823 -0.008 0.000 1.014 261 V HN 0.770 nan 8.190 nan 0.000 0.425 262 R N 2.997 123.566 120.500 0.115 0.000 2.483 262 R HA 0.753 5.083 4.340 -0.016 0.000 0.303 262 R C -1.895 174.504 176.300 0.166 0.000 0.987 262 R CA -0.380 55.790 56.100 0.118 0.000 0.881 262 R CB 1.999 32.354 30.300 0.092 0.000 1.177 262 R HN 0.553 nan 8.270 nan 0.000 0.451 263 V N 4.342 124.353 119.914 0.163 0.000 2.394 263 V HA 0.644 4.754 4.120 -0.016 0.000 0.282 263 V C 0.692 176.872 176.094 0.143 0.000 1.031 263 V CA -0.246 62.156 62.300 0.171 0.000 0.881 263 V CB 1.189 33.122 31.823 0.183 0.000 0.982 263 V HN 0.977 nan 8.190 nan 0.000 0.451 264 G N 2.207 111.087 108.800 0.133 0.000 3.251 264 G HA2 0.859 4.809 3.960 -0.016 0.000 0.248 264 G HA3 0.859 4.809 3.960 -0.016 0.000 0.248 264 G C 0.056 175.031 174.900 0.125 0.000 1.320 264 G CA -0.137 45.034 45.100 0.119 0.000 0.982 264 G HN 1.467 nan 8.290 nan 0.000 0.575 265 G N -2.239 106.629 108.800 0.115 0.000 2.615 265 G HA2 0.123 4.073 3.960 -0.016 0.000 0.218 265 G HA3 0.123 4.073 3.960 -0.016 0.000 0.218 265 G C 0.941 175.930 174.900 0.149 0.000 1.339 265 G CA 0.787 45.956 45.100 0.114 0.000 0.884 265 G HN 2.019 nan 8.290 nan 0.000 0.559 266 V N -3.364 116.640 119.914 0.149 0.000 3.608 266 V HA 0.681 4.791 4.120 -0.016 0.000 0.269 266 V C 1.326 177.618 176.094 0.329 0.000 1.245 266 V CA 1.693 64.112 62.300 0.199 0.000 1.138 266 V CB 0.215 32.080 31.823 0.070 0.000 0.841 266 V HN 2.614 nan 8.190 nan 0.000 0.451 267 A N 0.284 123.280 122.820 0.293 0.000 3.318 267 A HA 0.545 4.856 4.320 -0.016 0.000 0.209 267 A C 0.513 178.276 177.584 0.299 0.000 1.102 267 A CA 0.283 52.569 52.037 0.416 0.000 1.128 267 A CB -0.105 19.071 19.000 0.294 0.000 1.310 267 A HN 1.631 nan 8.150 nan 0.000 0.726 268 V N -1.153 118.932 119.914 0.285 0.000 5.175 268 V HA -0.338 3.772 4.120 -0.016 0.000 0.279 268 V C 0.554 176.735 176.094 0.144 0.000 0.571 268 V CA 1.961 64.384 62.300 0.205 0.000 0.694 268 V CB -3.032 28.899 31.823 0.179 0.000 0.525 268 V HN 1.273 nan 8.190 nan 0.000 1.093 269 N N 0.021 118.800 118.700 0.132 0.000 2.236 269 N HA 0.123 4.854 4.740 -0.016 0.000 0.196 269 N C 0.660 176.219 175.510 0.081 0.000 1.114 269 N CA 0.628 53.734 53.050 0.094 0.000 0.859 269 N CB 0.544 39.079 38.487 0.080 0.000 0.982 269 N HN 0.924 nan 8.380 nan 0.000 0.493 270 R N 0.656 121.214 120.500 0.096 0.000 2.631 270 R HA 0.293 4.623 4.340 -0.016 0.000 0.289 270 R C -1.386 174.976 176.300 0.104 0.000 1.303 270 R CA -0.618 55.532 56.100 0.082 0.000 0.989 270 R CB 0.489 30.834 30.300 0.074 0.000 1.208 270 R HN -0.116 nan 8.270 nan 0.000 0.461 271 I N 4.327 124.960 120.570 0.105 0.000 2.742 271 I HA -0.091 4.070 4.170 -0.016 0.000 0.287 271 I C 0.820 177.024 176.117 0.145 0.000 1.186 271 I CA 0.913 62.309 61.300 0.161 0.000 1.417 271 I CB 0.696 38.784 38.000 0.146 0.000 1.377 271 I HN 0.635 nan 8.210 nan 0.000 0.556 272 D N 3.612 124.110 120.400 0.163 0.000 2.454 272 D HA 0.093 4.723 4.640 -0.016 0.000 0.219 272 D C 0.121 176.506 176.300 0.142 0.000 1.081 272 D CA 0.513 54.589 54.000 0.127 0.000 0.867 272 D CB 0.492 41.356 40.800 0.108 0.000 1.054 272 D HN 0.444 nan 8.370 nan 0.000 0.500 273 E N -0.158 120.156 120.200 0.190 0.000 2.291 273 E HA 0.253 4.594 4.350 -0.016 0.000 0.276 273 E C -1.962 174.798 176.600 0.266 0.000 0.896 273 E CA -0.665 55.836 56.400 0.167 0.000 0.774 273 E CB 1.425 31.181 29.700 0.093 0.000 1.227 273 E HN -0.098 nan 8.360 nan 0.000 0.413 274 W N 6.747 128.071 121.300 0.040 0.000 2.740 274 W HA 0.432 5.084 4.660 -0.013 0.000 0.316 274 W C -1.522 175.036 176.519 0.064 0.000 1.020 274 W CA -0.487 56.910 57.345 0.087 0.000 1.278 274 W CB 0.849 30.386 29.460 0.128 0.000 1.224 274 W HN 0.530 nan 8.180 nan 0.000 0.393 275 K N 5.266 125.534 120.400 -0.220 0.000 2.525 275 K HA 0.682 4.992 4.320 -0.016 0.000 0.254 275 K C -1.454 174.768 176.600 -0.631 0.000 0.934 275 K CA -0.700 55.475 56.287 -0.187 0.000 0.802 275 K CB 2.685 35.091 32.500 -0.156 0.000 1.295 275 K HN 0.133 nan 8.250 nan 0.000 0.433 276 F N -0.212 119.578 119.950 -0.267 0.000 2.631 276 F HA 0.338 4.850 4.527 -0.025 0.000 0.308 276 F C 1.115 176.798 175.800 -0.195 0.000 1.097 276 F CA -1.037 56.772 58.000 -0.318 0.000 0.952 276 F CB 1.886 40.629 39.000 -0.428 0.000 1.307 276 F HN 0.680 nan 8.300 nan 0.000 0.450 277 A N 0.854 123.665 122.820 -0.015 0.000 1.927 277 A HA -0.139 4.172 4.320 -0.016 0.000 0.220 277 A C 0.483 178.070 177.584 0.005 0.000 1.185 277 A CA 1.982 54.010 52.037 -0.016 0.000 0.639 277 A CB -0.624 18.361 19.000 -0.025 0.000 0.820 277 A HN 0.675 nan 8.150 nan 0.000 0.451 278 E N -0.715 119.487 120.200 0.004 0.000 2.274 278 E HA 0.557 4.897 4.350 -0.016 0.000 0.269 278 E C -3.287 173.286 176.600 -0.044 0.000 0.891 278 E CA -2.157 54.248 56.400 0.009 0.000 0.784 278 E CB 1.917 31.634 29.700 0.028 0.000 1.225 278 E HN 0.206 nan 8.360 nan 0.000 0.412 279 P HA 0.466 nan 4.420 nan 0.000 0.314 279 P C -0.933 176.400 177.300 0.055 0.000 1.306 279 P CA -0.529 62.530 63.100 -0.069 0.000 0.782 279 P CB 1.249 32.977 31.700 0.047 0.000 1.337 280 H N -2.142 116.927 119.070 -0.003 0.000 2.865 280 H HA 0.293 4.837 4.556 -0.021 0.000 0.372 280 H C -1.761 173.560 175.328 -0.012 0.000 1.173 280 H CA -1.965 54.071 56.048 -0.021 0.000 1.147 280 H CB 1.763 31.498 29.762 -0.045 0.000 1.805 280 H HN 0.183 nan 8.280 nan 0.000 0.553 281 P HA -0.081 nan 4.420 nan 0.000 0.234 281 P C 0.146 177.457 177.300 0.019 0.000 1.167 281 P CA 0.996 64.123 63.100 0.044 0.000 0.763 281 P CB 0.248 31.957 31.700 0.014 0.000 0.835 282 D N -1.355 119.055 120.400 0.016 0.000 2.349 282 D HA -0.028 4.602 4.640 -0.016 0.000 0.214 282 D C 1.085 177.328 176.300 -0.095 0.000 1.063 282 D CA 0.280 54.255 54.000 -0.042 0.000 0.847 282 D CB -0.260 40.505 40.800 -0.059 0.000 0.933 282 D HN 0.032 nan 8.370 nan 0.000 0.513 283 D N 0.579 120.950 120.400 -0.048 0.000 2.149 283 D HA -0.098 4.533 4.640 -0.016 0.000 0.198 283 D C 0.735 176.973 176.300 -0.104 0.000 0.990 283 D CA 0.974 54.921 54.000 -0.087 0.000 0.839 283 D CB 0.072 40.931 40.800 0.099 0.000 0.948 283 D HN 0.213 nan 8.370 nan 0.000 0.460 301 H N 2.153 121.230 119.070 0.010 0.000 2.319 301 H HA -0.028 4.519 4.556 -0.015 0.000 0.297 301 H C -0.049 175.401 175.328 0.202 0.000 1.097 301 H CA 2.658 58.747 56.048 0.069 0.000 1.285 301 H CB -1.046 28.668 29.762 -0.080 0.000 1.368 301 H HN 0.365 nan 8.280 nan 0.000 0.495 302 P HA -0.179 nan 4.420 nan 0.000 0.215 302 P C 1.654 179.123 177.300 0.282 0.000 1.157 302 P CA 0.977 64.204 63.100 0.211 0.000 0.874 302 P CB -0.008 31.743 31.700 0.086 0.000 0.790 303 L N -1.727 119.612 121.223 0.194 0.000 2.083 303 L HA -0.159 4.172 4.340 -0.016 0.000 0.209 303 L C 2.433 179.396 176.870 0.155 0.000 1.083 303 L CA 1.632 56.572 54.840 0.167 0.000 0.752 303 L CB -1.640 40.480 42.059 0.103 0.000 0.899 303 L HN -0.075 nan 8.230 nan 0.000 0.433 304 Y N -1.295 119.023 120.300 0.030 0.000 2.145 304 Y HA -0.330 4.210 4.550 -0.018 0.000 0.286 304 Y C 2.204 178.041 175.900 -0.106 0.000 1.145 304 Y CA 1.949 60.006 58.100 -0.072 0.000 1.148 304 Y CB -0.463 37.890 38.460 -0.178 0.000 0.981 304 Y HN 0.231 nan 8.280 nan 0.000 0.507 305 Y N 0.321 120.577 120.300 -0.072 0.000 2.574 305 Y HA -0.173 4.368 4.550 -0.015 0.000 0.294 305 Y C 2.159 177.786 175.900 -0.454 0.000 1.142 305 Y CA 1.325 59.271 58.100 -0.257 0.000 1.314 305 Y CB -0.306 38.048 38.460 -0.177 0.000 0.991 305 Y HN 0.302 nan 8.280 nan 0.000 0.555 306 D N 0.023 120.311 120.400 -0.186 0.000 2.097 306 D HA -0.217 4.413 4.640 -0.016 0.000 0.197 306 D C 1.981 178.156 176.300 -0.209 0.000 0.984 306 D CA 1.390 55.256 54.000 -0.222 0.000 0.826 306 D CB -0.427 40.427 40.800 0.091 0.000 0.973 306 D HN 0.281 nan 8.370 nan 0.000 0.460 307 N N -0.092 118.469 118.700 -0.231 0.000 2.188 307 N HA -0.126 4.604 4.740 -0.016 0.000 0.184 307 N C 1.911 177.235 175.510 -0.309 0.000 1.018 307 N CA 1.034 53.944 53.050 -0.233 0.000 0.858 307 N CB 0.139 38.480 38.487 -0.244 0.000 0.989 307 N HN 0.073 nan 8.380 nan 0.000 0.426 308 V N 1.580 121.171 119.914 -0.539 0.000 2.407 308 V HA -0.202 3.908 4.120 -0.016 0.000 0.248 308 V C 2.280 178.154 176.094 -0.368 0.000 1.055 308 V CA 1.312 63.192 62.300 -0.700 0.000 1.049 308 V CB -0.315 30.953 31.823 -0.925 0.000 0.662 308 V HN 0.304 nan 8.190 nan 0.000 0.455 309 I N -0.089 120.344 120.570 -0.229 0.000 2.406 309 I HA -0.105 4.056 4.170 -0.016 0.000 0.249 309 I C 2.308 178.367 176.117 -0.096 0.000 1.122 309 I CA 0.815 62.047 61.300 -0.114 0.000 1.431 309 I CB -0.450 37.500 38.000 -0.084 0.000 1.087 309 I HN 0.297 nan 8.210 nan 0.000 0.424 310 N N 0.506 119.150 118.700 -0.092 0.000 2.120 310 N HA -0.205 4.525 4.740 -0.016 0.000 0.188 310 N C 1.968 177.459 175.510 -0.031 0.000 1.024 310 N CA 1.372 54.394 53.050 -0.046 0.000 0.852 310 N CB -0.721 37.746 38.487 -0.034 0.000 1.003 310 N HN 0.376 nan 8.380 nan 0.000 0.424 311 C N 1.135 120.418 119.300 -0.029 0.000 2.413 311 C HA -0.006 4.444 4.460 -0.016 0.000 0.277 311 C C 2.642 177.649 174.990 0.029 0.000 1.228 311 C CA 0.440 59.486 59.018 0.048 0.000 1.731 311 C CB -1.182 26.680 27.740 0.204 0.000 2.042 311 C HN 0.401 nan 8.230 nan 0.000 0.468 312 L N 0.004 121.204 121.223 -0.038 0.000 2.362 312 L HA -0.076 4.255 4.340 -0.016 0.000 0.219 312 L C 2.802 179.623 176.870 -0.082 0.000 1.134 312 L CA 0.989 55.761 54.840 -0.113 0.000 0.807 312 L CB -0.601 41.314 42.059 -0.240 0.000 0.927 312 L HN 0.406 nan 8.230 nan 0.000 0.447 313 R N -0.394 120.073 120.500 -0.054 0.000 2.060 313 R HA -0.017 4.313 4.340 -0.016 0.000 0.225 313 R C 1.783 178.072 176.300 -0.018 0.000 1.155 313 R CA 1.432 57.510 56.100 -0.037 0.000 0.930 313 R CB -0.259 30.025 30.300 -0.026 0.000 0.829 313 R HN 0.393 nan 8.270 nan 0.000 0.433 314 G N -1.118 107.677 108.800 -0.008 0.000 4.320 314 G HA2 -0.094 3.856 3.960 -0.016 0.000 0.150 314 G HA3 -0.094 3.856 3.960 -0.016 0.000 0.150 314 G C 0.226 175.130 174.900 0.007 0.000 0.889 314 G CA -0.047 45.054 45.100 0.002 0.000 0.877 314 G HN 0.171 nan 8.290 nan 0.000 0.425 315 D N 0.383 120.785 120.400 0.005 0.000 2.269 315 D HA 0.111 4.741 4.640 -0.016 0.000 0.208 315 D C 0.913 177.220 176.300 0.012 0.000 0.963 315 D CA 0.484 54.489 54.000 0.008 0.000 0.864 315 D CB 0.208 41.012 40.800 0.006 0.000 0.936 315 D HN 0.283 nan 8.370 nan 0.000 0.505 316 C N 1.256 120.565 119.300 0.015 0.000 2.595 316 C HA 0.368 4.818 4.460 -0.016 0.000 0.338 316 C C 0.322 175.329 174.990 0.029 0.000 1.219 316 C CA -0.932 58.098 59.018 0.021 0.000 1.811 316 C CB 2.362 30.113 27.740 0.017 0.000 2.313 316 C HN 0.084 nan 8.230 nan 0.000 0.499 317 E N 1.590 121.807 120.200 0.027 0.000 2.313 317 E HA 0.295 4.635 4.350 -0.016 0.000 0.272 317 E C -2.403 174.221 176.600 0.040 0.000 1.038 317 E CA -1.646 54.768 56.400 0.024 0.000 0.863 317 E CB 0.391 30.104 29.700 0.022 0.000 1.060 317 E HN 0.361 nan 8.360 nan 0.000 0.402 318 P HA -0.031 nan 4.420 nan 0.000 0.267 318 P C 0.713 178.040 177.300 0.045 0.000 1.205 318 P CA 0.294 63.435 63.100 0.069 0.000 0.765 318 P CB 0.645 32.272 31.700 -0.122 0.000 0.828 319 E N 2.176 122.404 120.200 0.048 0.000 2.072 319 E HA -0.100 4.241 4.350 -0.016 0.000 0.191 319 E C -0.316 176.317 176.600 0.055 0.000 0.985 319 E CA 1.230 57.656 56.400 0.042 0.000 0.801 319 E CB 0.184 29.892 29.700 0.013 0.000 0.750 319 E HN 0.306 nan 8.360 nan 0.000 0.452 320 T N 3.624 118.232 114.554 0.090 0.000 3.155 320 T HA 0.122 4.463 4.350 -0.016 0.000 0.384 320 T C -0.644 174.106 174.700 0.082 0.000 1.351 320 T CA -0.791 61.367 62.100 0.097 0.000 1.198 320 T CB 0.753 69.709 68.868 0.147 0.000 1.106 320 T HN 0.235 nan 8.240 nan 0.000 0.564 321 D N 1.589 121.983 120.400 -0.010 0.000 2.469 321 D HA 0.242 4.873 4.640 -0.016 0.000 0.278 321 D C 1.679 177.941 176.300 -0.063 0.000 1.231 321 D CA -0.575 53.358 54.000 -0.112 0.000 1.075 321 D CB 0.258 40.956 40.800 -0.170 0.000 1.121 321 D HN 0.356 nan 8.370 nan 0.000 0.571 322 G N -0.400 108.339 108.800 -0.102 0.000 2.446 322 G HA2 -0.299 3.651 3.960 -0.016 0.000 0.217 322 G HA3 -0.299 3.651 3.960 -0.016 0.000 0.217 322 G C 1.727 176.602 174.900 -0.041 0.000 1.168 322 G CA 0.713 45.771 45.100 -0.070 0.000 0.771 322 G HN 0.430 nan 8.290 nan 0.000 0.551 323 R N -0.054 120.424 120.500 -0.037 0.000 2.083 323 R HA -0.062 4.269 4.340 -0.016 0.000 0.237 323 R C 2.535 178.855 176.300 0.034 0.000 1.137 323 R CA 1.504 57.602 56.100 -0.004 0.000 0.951 323 R CB -0.299 29.999 30.300 -0.003 0.000 0.851 323 R HN 0.384 nan 8.270 nan 0.000 0.434 324 E N -0.206 120.014 120.200 0.033 0.000 2.118 324 E HA -0.141 4.199 4.350 -0.016 0.000 0.195 324 E C 1.860 178.495 176.600 0.059 0.000 0.992 324 E CA 1.684 58.120 56.400 0.059 0.000 0.804 324 E CB -0.443 29.289 29.700 0.053 0.000 0.741 324 E HN 0.410 nan 8.360 nan 0.000 0.458 325 G N 0.392 109.215 108.800 0.040 0.000 2.422 325 G HA2 -0.229 3.721 3.960 -0.016 0.000 0.218 325 G HA3 -0.229 3.721 3.960 -0.016 0.000 0.218 325 G C 1.543 176.490 174.900 0.077 0.000 1.146 325 G CA 0.751 45.877 45.100 0.044 0.000 0.769 325 G HN 0.296 nan 8.290 nan 0.000 0.547 326 L N -0.364 120.914 121.223 0.092 0.000 2.127 326 L HA -0.168 4.162 4.340 -0.016 0.000 0.211 326 L C 3.105 180.128 176.870 0.255 0.000 1.089 326 L CA 1.019 55.980 54.840 0.202 0.000 0.757 326 L CB -0.327 41.821 42.059 0.149 0.000 0.899 326 L HN 0.205 nan 8.230 nan 0.000 0.434 327 Q N 0.113 120.004 119.800 0.152 0.000 1.985 327 Q HA -0.225 4.105 4.340 -0.016 0.000 0.207 327 Q C 2.537 178.583 176.000 0.077 0.000 0.996 327 Q CA 2.514 58.385 55.803 0.113 0.000 0.851 327 Q CB -0.545 28.258 28.738 0.109 0.000 0.921 327 Q HN 0.596 nan 8.270 nan 0.000 0.418 328 S N -0.598 115.148 115.700 0.076 0.000 2.406 328 S HA -0.106 4.354 4.470 -0.016 0.000 0.228 328 S C 1.856 176.475 174.600 0.031 0.000 1.020 328 S CA 0.984 59.211 58.200 0.045 0.000 0.965 328 S CB -0.413 62.814 63.200 0.045 0.000 0.798 328 S HN 0.325 nan 8.310 nan 0.000 0.488 329 L N 2.124 123.404 121.223 0.095 0.000 2.056 329 L HA 0.193 4.523 4.340 -0.016 0.000 0.207 329 L C 2.688 179.605 176.870 0.079 0.000 1.078 329 L CA 1.606 56.526 54.840 0.135 0.000 0.749 329 L CB -1.230 40.974 42.059 0.242 0.000 0.901 329 L HN 0.336 nan 8.230 nan 0.000 0.433 330 A N -0.268 122.561 122.820 0.015 0.000 1.873 330 A HA -0.257 4.053 4.320 -0.016 0.000 0.218 330 A C 2.361 179.735 177.584 -0.351 0.000 1.193 330 A CA 2.312 54.057 52.037 -0.486 0.000 0.629 330 A CB -1.131 17.570 19.000 -0.498 0.000 0.826 330 A HN 0.504 nan 8.150 nan 0.000 0.447 331 L N -0.940 120.159 121.223 -0.206 0.000 2.042 331 L HA -0.182 4.148 4.340 -0.016 0.000 0.210 331 L C 2.570 179.304 176.870 -0.227 0.000 1.076 331 L CA 1.336 56.054 54.840 -0.203 0.000 0.749 331 L CB -0.297 41.685 42.059 -0.127 0.000 0.893 331 L HN 0.435 nan 8.230 nan 0.000 0.432 332 L N -1.269 119.831 121.223 -0.204 0.000 2.156 332 L HA -0.177 4.154 4.340 -0.016 0.000 0.208 332 L C 2.448 179.075 176.870 -0.404 0.000 1.095 332 L CA 1.157 55.810 54.840 -0.311 0.000 0.770 332 L CB -0.488 41.407 42.059 -0.275 0.000 0.914 332 L HN 0.248 nan 8.230 nan 0.000 0.439 333 T N -0.281 114.104 114.554 -0.281 0.000 2.777 333 T HA -0.128 4.212 4.350 -0.016 0.000 0.266 333 T C 2.044 176.603 174.700 -0.234 0.000 1.040 333 T CA 1.185 63.148 62.100 -0.227 0.000 1.141 333 T CB -0.205 68.526 68.868 -0.228 0.000 0.868 333 T HN 0.425 nan 8.240 nan 0.000 0.444 334 A N 1.392 124.036 122.820 -0.293 0.000 1.883 334 A HA -0.091 4.219 4.320 -0.016 0.000 0.217 334 A C 2.274 179.706 177.584 -0.253 0.000 1.186 334 A CA 1.473 53.345 52.037 -0.275 0.000 0.624 334 A CB -0.937 17.891 19.000 -0.287 0.000 0.822 334 A HN 0.513 nan 8.150 nan 0.000 0.444 335 I N -1.868 118.537 120.570 -0.274 0.000 2.151 335 I HA -0.303 3.858 4.170 -0.016 0.000 0.243 335 I C 2.462 178.506 176.117 -0.121 0.000 1.080 335 I CA 1.545 62.673 61.300 -0.287 0.000 1.339 335 I CB -0.398 37.343 38.000 -0.432 0.000 1.039 335 I HN 0.365 nan 8.210 nan 0.000 0.409 336 Y N 0.825 120.986 120.300 -0.232 0.000 2.243 336 Y HA -0.056 4.486 4.550 -0.014 0.000 0.293 336 Y C 2.705 178.473 175.900 -0.219 0.000 1.124 336 Y CA 0.816 58.808 58.100 -0.179 0.000 1.159 336 Y CB -0.792 37.610 38.460 -0.097 0.000 1.008 336 Y HN 0.069 nan 8.280 nan 0.000 0.527 337 R N -0.738 119.731 120.500 -0.053 0.000 2.091 337 R HA -0.179 4.151 4.340 -0.016 0.000 0.238 337 R C 2.641 178.821 176.300 -0.200 0.000 1.136 337 R CA 1.647 57.665 56.100 -0.137 0.000 0.959 337 R CB -0.523 29.688 30.300 -0.149 0.000 0.856 337 R HN 0.163 nan 8.270 nan 0.000 0.437 338 S N 0.182 115.726 115.700 -0.261 0.000 2.355 338 S HA -0.110 4.351 4.470 -0.016 0.000 0.222 338 S C 2.068 176.387 174.600 -0.469 0.000 1.031 338 S CA 1.134 59.083 58.200 -0.418 0.000 0.993 338 S CB -0.128 62.751 63.200 -0.535 0.000 0.859 338 S HN 0.429 nan 8.310 nan 0.000 0.453 339 A N 2.015 124.626 122.820 -0.349 0.000 1.883 339 A HA -0.127 4.183 4.320 -0.016 0.000 0.217 339 A C 2.274 179.751 177.584 -0.178 0.000 1.186 339 A CA 1.796 53.683 52.037 -0.251 0.000 0.624 339 A CB -0.832 18.088 19.000 -0.134 0.000 0.822 339 A HN 0.634 nan 8.150 nan 0.000 0.444 340 R N -0.823 119.570 120.500 -0.178 0.000 2.075 340 R HA -0.133 4.197 4.340 -0.016 0.000 0.232 340 R C 0.841 177.059 176.300 -0.136 0.000 1.126 340 R CA 1.796 57.800 56.100 -0.160 0.000 0.963 340 R CB -0.179 29.994 30.300 -0.211 0.000 0.858 340 R HN 0.440 nan 8.270 nan 0.000 0.435 341 D N -1.429 118.875 120.400 -0.159 0.000 2.366 341 D HA 0.109 4.739 4.640 -0.016 0.000 0.205 341 D C 0.808 177.043 176.300 -0.108 0.000 1.022 341 D CA 1.044 54.969 54.000 -0.124 0.000 0.868 341 D CB 0.644 41.370 40.800 -0.123 0.000 0.953 341 D HN 0.478 nan 8.370 nan 0.000 0.514 342 G N 1.025 109.723 108.800 -0.170 0.000 2.182 342 G HA2 -0.187 3.764 3.960 -0.016 0.000 0.248 342 G HA3 -0.187 3.764 3.960 -0.016 0.000 0.248 342 G C 0.315 175.236 174.900 0.035 0.000 1.042 342 G CA 0.607 45.665 45.100 -0.071 0.000 0.775 342 G HN 0.460 nan 8.290 nan 0.000 0.501 343 V N -3.991 115.868 119.914 -0.091 0.000 3.078 343 V HA 0.819 4.929 4.120 -0.016 0.000 0.311 343 V C 0.620 176.690 176.094 -0.040 0.000 1.138 343 V CA -1.437 60.882 62.300 0.032 0.000 1.007 343 V CB 1.700 33.512 31.823 -0.018 0.000 1.045 343 V HN 0.530 nan 8.190 nan 0.000 0.432 344 R N 1.791 122.356 120.500 0.110 0.000 2.570 344 R HA 0.344 4.675 4.340 -0.016 0.000 0.277 344 R C -0.976 175.282 176.300 -0.071 0.000 1.039 344 R CA -0.165 55.967 56.100 0.053 0.000 1.065 344 R CB 0.338 30.671 30.300 0.053 0.000 0.964 344 R HN 0.731 nan 8.270 nan 0.000 0.428 345 I N 7.649 128.143 120.570 -0.127 0.000 2.382 345 I HA 0.335 4.496 4.170 -0.016 0.000 0.286 345 I C -2.148 173.879 176.117 -0.150 0.000 1.002 345 I CA -2.632 58.577 61.300 -0.152 0.000 1.135 345 I CB 1.440 39.320 38.000 -0.201 0.000 1.288 345 I HN 0.574 nan 8.210 nan 0.000 0.448 346 P HA 0.570 nan 4.420 nan 0.000 0.283 346 P C -0.965 176.243 177.300 -0.154 0.000 1.271 346 P CA -0.595 62.428 63.100 -0.127 0.000 0.841 346 P CB 1.938 33.583 31.700 -0.092 0.000 1.122 347 L N 0.980 122.113 121.223 -0.150 0.000 2.301 347 L HA 0.583 4.913 4.340 -0.016 0.000 0.264 347 L C -2.011 174.795 176.870 -0.108 0.000 1.016 347 L CA -2.133 52.609 54.840 -0.163 0.000 0.821 347 L CB 1.776 43.724 42.059 -0.186 0.000 1.346 347 L HN 0.301 nan 8.230 nan 0.000 0.429 348 P HA 0.287 nan 4.420 nan 0.000 0.276 348 P C -0.914 176.304 177.300 -0.137 0.000 1.244 348 P CA -0.512 62.520 63.100 -0.113 0.000 0.801 348 P CB 0.798 32.478 31.700 -0.033 0.000 1.006 349 L N 1.312 122.384 121.223 -0.253 0.000 2.452 349 L HA 0.134 4.465 4.340 -0.016 0.000 0.267 349 L C 1.070 177.938 176.870 -0.004 0.000 1.188 349 L CA -0.288 54.386 54.840 -0.277 0.000 0.821 349 L CB -0.189 41.389 42.059 -0.803 0.000 1.102 349 L HN 0.331 nan 8.230 nan 0.000 0.470 350 D N 0.000 120.429 120.400 0.049 0.000 6.856 350 D HA 0.000 4.630 4.640 -0.016 0.000 0.175 350 D CA 0.000 54.085 54.000 0.142 0.000 0.868 350 D CB 0.000 40.849 40.800 0.081 0.000 0.688 350 D HN 0.000 nan 8.370 nan 0.000 0.683