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 3h06_1_G DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.716 174.700 0.027 0.000 1.109 5 T CA 0.000 62.138 62.100 0.064 0.000 1.349 5 T CB 0.000 68.897 68.868 0.048 0.000 0.612 6 V N 3.103 123.017 119.914 0.000 0.000 2.540 6 V HA 0.109 4.229 4.120 -0.001 0.000 0.297 6 V C 0.799 176.907 176.094 0.024 0.000 1.024 6 V CA -0.138 62.084 62.300 -0.128 0.000 1.105 6 V CB 0.760 32.245 31.823 -0.563 0.000 0.938 6 V HN 0.645 nan 8.190 nan 0.000 0.482 7 V N 6.583 126.484 119.914 -0.021 0.000 2.368 7 V HA 0.217 4.336 4.120 -0.001 0.000 0.266 7 V C 0.141 176.240 176.094 0.008 0.000 1.045 7 V CA -0.348 61.962 62.300 0.015 0.000 0.899 7 V CB 1.250 33.067 31.823 -0.009 0.000 1.006 7 V HN 0.606 nan 8.190 nan 0.000 0.470 8 V N 4.464 124.417 119.914 0.064 0.000 2.370 8 V HA 0.326 4.445 4.120 -0.001 0.000 0.279 8 V C 0.516 176.607 176.094 -0.005 0.000 1.029 8 V CA -0.090 62.231 62.300 0.036 0.000 0.870 8 V CB 1.686 33.570 31.823 0.101 0.000 0.984 8 V HN 0.902 nan 8.190 nan 0.000 0.451 9 T N 4.042 118.571 114.554 -0.041 0.000 2.837 9 T HA 0.607 4.956 4.350 -0.001 0.000 0.285 9 T C -0.109 174.537 174.700 -0.090 0.000 0.984 9 T CA 0.139 62.200 62.100 -0.065 0.000 1.049 9 T CB 1.330 70.159 68.868 -0.065 0.000 0.947 9 T HN 0.944 nan 8.240 nan 0.000 0.472 10 T N 3.569 118.045 114.554 -0.130 0.000 2.598 10 T HA 0.758 5.107 4.350 -0.001 0.000 0.289 10 T C -1.634 172.942 174.700 -0.206 0.000 1.056 10 T CA -0.589 61.417 62.100 -0.156 0.000 1.088 10 T CB 0.871 69.638 68.868 -0.169 0.000 1.519 10 T HN 0.712 nan 8.240 nan 0.000 0.488 11 I N 0.267 120.701 120.570 -0.227 0.000 2.984 11 I HA 0.484 4.654 4.170 -0.001 0.000 0.303 11 I C -1.666 174.330 176.117 -0.202 0.000 1.381 11 I CA -1.218 59.929 61.300 -0.255 0.000 0.988 11 I CB 1.844 39.598 38.000 -0.411 0.000 1.307 11 I HN 0.600 nan 8.210 nan 0.000 0.460 12 L N 4.518 125.640 121.223 -0.168 0.000 2.363 12 L HA 0.389 4.728 4.340 -0.001 0.000 0.286 12 L C -0.804 176.033 176.870 -0.056 0.000 1.106 12 L CA 0.314 55.092 54.840 -0.103 0.000 0.859 12 L CB 0.194 42.209 42.059 -0.075 0.000 1.223 12 L HN 0.441 nan 8.230 nan 0.000 0.446 13 E N 2.048 122.240 120.200 -0.014 0.000 2.313 13 E HA 0.265 4.615 4.350 -0.001 0.000 0.280 13 E C -1.205 175.421 176.600 0.044 0.000 0.898 13 E CA -0.314 56.128 56.400 0.071 0.000 0.803 13 E CB 1.442 31.236 29.700 0.157 0.000 1.286 13 E HN 0.377 nan 8.360 nan 0.000 0.401 14 S N 5.372 121.006 115.700 -0.111 0.000 2.565 14 S HA 0.318 4.787 4.470 -0.001 0.000 0.276 14 S C -1.906 172.171 174.600 -0.872 0.000 1.326 14 S CA -0.910 57.049 58.200 -0.401 0.000 1.045 14 S CB 1.029 64.060 63.200 -0.281 0.000 0.918 14 S HN 0.506 nan 8.310 nan 0.000 0.505 15 P HA 0.210 nan 4.420 nan 0.000 0.254 15 P C -0.155 176.581 177.300 -0.941 0.000 1.620 15 P CA -0.086 62.371 63.100 -1.071 0.000 1.050 15 P CB -0.083 30.908 31.700 -1.183 0.000 1.539 16 Y N 0.546 120.576 120.300 -0.450 0.000 2.220 16 Y HA 0.038 4.588 4.550 -0.001 0.000 0.291 16 Y C 1.627 177.326 175.900 -0.334 0.000 1.129 16 Y CA 0.936 58.871 58.100 -0.274 0.000 1.161 16 Y CB -0.192 38.186 38.460 -0.137 0.000 0.997 16 Y HN -0.112 nan 8.280 nan 0.000 0.522 17 V N -0.242 119.575 119.914 -0.161 0.000 2.737 17 V HA 0.586 4.705 4.120 -0.001 0.000 0.298 17 V C -1.384 174.622 176.094 -0.147 0.000 1.163 17 V CA -0.967 61.217 62.300 -0.193 0.000 0.925 17 V CB 1.376 33.092 31.823 -0.179 0.000 1.037 17 V HN 0.129 nan 8.190 nan 0.000 0.433 18 M N 6.241 125.777 119.600 -0.108 0.000 2.593 18 M HA 0.691 5.170 4.480 -0.001 0.000 0.290 18 M C -0.666 175.683 176.300 0.082 0.000 1.244 18 M CA -0.820 54.467 55.300 -0.022 0.000 0.857 18 M CB 2.513 35.090 32.600 -0.038 0.000 1.738 18 M HN 0.469 nan 8.290 nan 0.000 0.461 19 M N 2.297 121.930 119.600 0.055 0.000 2.184 19 M HA 0.242 4.721 4.480 -0.001 0.000 0.351 19 M C -0.185 176.174 176.300 0.098 0.000 1.395 19 M CA -0.057 55.244 55.300 0.002 0.000 1.117 19 M CB -0.062 32.380 32.600 -0.263 0.000 1.708 19 M HN 0.448 nan 8.290 nan 0.000 0.468 20 K N 2.394 122.867 120.400 0.121 0.000 2.518 20 K HA -0.072 4.247 4.320 -0.001 0.000 0.276 20 K C 1.046 177.755 176.600 0.181 0.000 0.974 20 K CA 0.072 56.444 56.287 0.142 0.000 0.986 20 K CB 0.683 33.244 32.500 0.101 0.000 0.901 20 K HN 0.576 nan 8.250 nan 0.000 0.497 21 K N 2.009 122.484 120.400 0.126 0.000 2.218 21 K HA -0.198 4.121 4.320 -0.001 0.000 0.205 21 K C 0.619 177.240 176.600 0.034 0.000 1.046 21 K CA 1.725 58.068 56.287 0.095 0.000 0.933 21 K CB 0.128 32.667 32.500 0.065 0.000 0.728 21 K HN 0.574 nan 8.250 nan 0.000 0.454 22 N N -0.524 118.181 118.700 0.008 0.000 2.433 22 N HA -0.038 4.701 4.740 -0.001 0.000 0.270 22 N C 0.570 176.012 175.510 -0.114 0.000 1.354 22 N CA -0.130 52.872 53.050 -0.081 0.000 0.889 22 N CB -0.297 38.163 38.487 -0.044 0.000 1.285 22 N HN 0.329 nan 8.380 nan 0.000 0.503 23 H N 1.205 120.256 119.070 -0.030 0.000 2.394 23 H HA -0.181 4.374 4.556 -0.001 0.000 0.297 23 H C 1.618 176.904 175.328 -0.071 0.000 1.113 23 H CA 2.031 58.038 56.048 -0.069 0.000 1.277 23 H CB -0.108 29.606 29.762 -0.081 0.000 1.370 23 H HN 0.357 nan 8.280 nan 0.000 0.506 24 E N 1.240 121.113 120.200 -0.544 0.000 2.401 24 E HA -0.174 4.176 4.350 -0.001 0.000 0.199 24 E C 1.685 178.211 176.600 -0.123 0.000 1.023 24 E CA 1.281 57.522 56.400 -0.264 0.000 0.859 24 E CB -0.270 29.239 29.700 -0.319 0.000 0.780 24 E HN 0.698 nan 8.360 nan 0.000 0.523 25 M N 0.249 119.780 119.600 -0.114 0.000 2.552 25 M HA 0.210 4.689 4.480 -0.001 0.000 0.264 25 M C 1.136 177.408 176.300 -0.047 0.000 1.159 25 M CA 0.197 55.456 55.300 -0.068 0.000 1.176 25 M CB 0.269 32.833 32.600 -0.061 0.000 1.327 25 M HN -0.033 nan 8.290 nan 0.000 0.481 26 L N 1.456 122.653 121.223 -0.044 0.000 2.466 26 L HA 0.146 4.485 4.340 -0.001 0.000 0.257 26 L C 0.232 177.069 176.870 -0.055 0.000 1.189 26 L CA -0.178 54.637 54.840 -0.042 0.000 0.813 26 L CB 0.322 42.358 42.059 -0.039 0.000 1.118 26 L HN 0.245 nan 8.230 nan 0.000 0.471 27 E N -0.343 119.821 120.200 -0.061 0.000 2.416 27 E HA 0.683 5.033 4.350 -0.001 0.000 0.273 27 E C 0.124 176.678 176.600 -0.077 0.000 0.935 27 E CA -0.468 55.892 56.400 -0.067 0.000 0.784 27 E CB 1.800 31.475 29.700 -0.042 0.000 1.301 27 E HN 0.677 nan 8.360 nan 0.000 0.454 28 G N 2.011 110.769 108.800 -0.071 0.000 2.561 28 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.289 28 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.289 28 G C 0.497 175.368 174.900 -0.048 0.000 1.169 28 G CA 0.601 45.673 45.100 -0.047 0.000 0.980 28 G HN 0.584 nan 8.290 nan 0.000 0.550 29 N N 1.138 119.824 118.700 -0.025 0.000 2.463 29 N HA 0.104 4.844 4.740 -0.001 0.000 0.181 29 N C 1.794 177.322 175.510 0.030 0.000 1.078 29 N CA 1.241 54.317 53.050 0.043 0.000 0.902 29 N CB 0.176 38.627 38.487 -0.061 0.000 0.970 29 N HN 0.643 nan 8.380 nan 0.000 0.451 30 E N 0.273 120.446 120.200 -0.044 0.000 2.489 30 E HA 0.055 4.404 4.350 -0.001 0.000 0.193 30 E C 1.119 177.665 176.600 -0.089 0.000 1.057 30 E CA 0.015 56.397 56.400 -0.030 0.000 0.866 30 E CB 0.226 29.912 29.700 -0.023 0.000 0.916 30 E HN 0.245 nan 8.360 nan 0.000 0.500 31 R N -0.516 119.822 120.500 -0.270 0.000 2.237 31 R HA -0.054 4.285 4.340 -0.001 0.000 0.219 31 R C -0.025 176.029 176.300 -0.411 0.000 1.080 31 R CA 0.769 56.625 56.100 -0.407 0.000 0.995 31 R CB 0.094 29.966 30.300 -0.714 0.000 0.875 31 R HN 0.091 nan 8.270 nan 0.000 0.462 32 Y N 0.126 120.440 120.300 0.023 0.000 2.567 32 Y HA 0.367 4.916 4.550 -0.001 0.000 0.333 32 Y C 0.024 175.933 175.900 0.014 0.000 1.106 32 Y CA -1.534 56.566 58.100 0.000 0.000 1.157 32 Y CB 1.343 39.790 38.460 -0.022 0.000 1.277 32 Y HN -0.013 nan 8.280 nan 0.000 0.490 33 E N -0.439 119.854 120.200 0.155 0.000 2.407 33 E HA 0.770 5.120 4.350 -0.001 0.000 0.279 33 E C -0.896 175.504 176.600 -0.333 0.000 1.012 33 E CA -1.212 55.215 56.400 0.045 0.000 0.800 33 E CB 2.276 32.114 29.700 0.231 0.000 1.276 33 E HN 0.996 nan 8.360 nan 0.000 0.452 34 G N -0.064 108.206 108.800 -0.884 0.000 2.339 34 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.381 34 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.381 34 G C -0.509 173.566 174.900 -1.374 0.000 1.400 34 G CA -0.339 43.686 45.100 -1.793 0.000 1.002 34 G HN 0.665 nan 8.290 nan 0.000 0.633 35 Y N 0.022 119.351 120.300 -1.618 0.000 2.030 35 Y HA -0.290 4.259 4.550 -0.001 0.000 0.272 35 Y C 3.103 178.888 175.900 -0.190 0.000 1.185 35 Y CA 3.376 61.149 58.100 -0.545 0.000 1.120 35 Y CB -0.492 37.919 38.460 -0.082 0.000 0.955 35 Y HN 0.613 nan 8.280 nan 0.000 0.495 36 C N -0.836 118.504 119.300 0.067 0.000 2.419 36 C HA -0.155 4.304 4.460 -0.001 0.000 0.281 36 C C 2.733 177.637 174.990 -0.143 0.000 1.336 36 C CA 0.925 59.924 59.018 -0.032 0.000 1.770 36 C CB -1.298 26.462 27.740 0.033 0.000 1.929 36 C HN 0.566 nan 8.230 nan 0.000 0.509 37 V N 1.126 120.951 119.914 -0.150 0.000 2.261 37 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 37 V C 2.183 178.254 176.094 -0.038 0.000 1.047 37 V CA 2.250 64.512 62.300 -0.065 0.000 1.015 37 V CB -0.776 31.031 31.823 -0.027 0.000 0.642 37 V HN 0.438 nan 8.190 nan 0.000 0.446 38 D N 0.141 120.520 120.400 -0.036 0.000 2.106 38 D HA -0.188 4.451 4.640 -0.001 0.000 0.191 38 D C 2.022 178.259 176.300 -0.106 0.000 0.997 38 D CA 1.423 55.424 54.000 0.001 0.000 0.834 38 D CB -0.462 40.394 40.800 0.092 0.000 0.956 38 D HN 0.328 nan 8.370 nan 0.000 0.448 39 L N 0.931 122.010 121.223 -0.240 0.000 2.081 39 L HA -0.152 4.188 4.340 -0.001 0.000 0.212 39 L C 2.123 178.860 176.870 -0.222 0.000 1.080 39 L CA 1.860 56.533 54.840 -0.279 0.000 0.754 39 L CB -0.732 41.069 42.059 -0.431 0.000 0.893 39 L HN -0.007 nan 8.230 nan 0.000 0.433 40 A N -0.698 121.987 122.820 -0.224 0.000 1.933 40 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 40 A C 2.457 179.797 177.584 -0.406 0.000 1.175 40 A CA 1.685 53.530 52.037 -0.319 0.000 0.628 40 A CB -1.087 17.723 19.000 -0.316 0.000 0.814 40 A HN 0.571 nan 8.150 nan 0.000 0.444 41 A N -0.160 122.543 122.820 -0.195 0.000 1.933 41 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 41 A C 1.936 179.439 177.584 -0.134 0.000 1.175 41 A CA 1.700 53.685 52.037 -0.086 0.000 0.628 41 A CB -0.368 18.658 19.000 0.043 0.000 0.814 41 A HN 0.487 nan 8.150 nan 0.000 0.444 42 E N 0.199 120.337 120.200 -0.103 0.000 2.047 42 E HA -0.135 4.215 4.350 -0.001 0.000 0.191 42 E C 2.091 178.678 176.600 -0.022 0.000 0.987 42 E CA 0.877 57.261 56.400 -0.027 0.000 0.799 42 E CB -0.567 29.156 29.700 0.038 0.000 0.752 42 E HN 0.529 nan 8.360 nan 0.000 0.449 43 I N 1.739 122.250 120.570 -0.099 0.000 2.069 43 I HA -0.278 3.892 4.170 -0.001 0.000 0.237 43 I C 2.503 178.470 176.117 -0.250 0.000 1.053 43 I CA 1.556 62.798 61.300 -0.097 0.000 1.311 43 I CB -1.651 36.289 38.000 -0.099 0.000 1.030 43 I HN 0.001 nan 8.210 nan 0.000 0.398 44 A N 0.385 122.870 122.820 -0.558 0.000 1.978 44 A HA -0.261 4.058 4.320 -0.001 0.000 0.220 44 A C 2.472 179.707 177.584 -0.581 0.000 1.170 44 A CA 2.044 53.430 52.037 -1.085 0.000 0.636 44 A CB -0.609 17.767 19.000 -1.040 0.000 0.810 44 A HN 0.477 nan 8.150 nan 0.000 0.448 45 K N -1.137 119.069 120.400 -0.323 0.000 1.984 45 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 45 K C 1.860 178.316 176.600 -0.241 0.000 1.046 45 K CA 1.440 57.571 56.287 -0.259 0.000 0.934 45 K CB -0.412 31.923 32.500 -0.275 0.000 0.717 45 K HN 0.618 nan 8.250 nan 0.000 0.438 46 H N -0.479 118.518 119.070 -0.123 0.000 2.518 46 H HA -0.065 4.490 4.556 -0.001 0.000 0.289 46 H C 1.966 177.262 175.328 -0.055 0.000 1.051 46 H CA 1.129 57.135 56.048 -0.070 0.000 1.280 46 H CB 0.073 29.806 29.762 -0.050 0.000 1.380 46 H HN 0.325 nan 8.280 nan 0.000 0.566 47 C N -0.747 118.555 119.300 0.003 0.000 2.735 47 C HA 0.276 4.736 4.460 -0.001 0.000 0.271 47 C C 1.579 176.609 174.990 0.067 0.000 1.281 47 C CA 0.589 59.646 59.018 0.065 0.000 1.719 47 C CB -0.193 27.657 27.740 0.182 0.000 2.024 47 C HN 0.773 nan 8.230 nan 0.000 0.566 48 G N 1.730 110.492 108.800 -0.064 0.000 2.291 48 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.271 48 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.271 48 G C -0.376 174.590 174.900 0.110 0.000 1.099 48 G CA 0.479 45.577 45.100 -0.004 0.000 0.919 48 G HN 0.758 nan 8.290 nan 0.000 0.496 49 F N -2.042 117.937 119.950 0.048 0.000 2.664 49 F HA 0.891 5.418 4.527 -0.001 0.000 0.317 49 F C -0.336 175.535 175.800 0.118 0.000 1.108 49 F CA -2.371 55.667 58.000 0.064 0.000 0.957 49 F CB 1.132 40.163 39.000 0.051 0.000 1.365 49 F HN 0.027 nan 8.300 nan 0.000 0.475 50 K N 1.276 121.966 120.400 0.483 0.000 2.138 50 K HA 0.510 4.829 4.320 -0.001 0.000 0.263 50 K C -1.639 175.268 176.600 0.513 0.000 0.965 50 K CA -0.777 55.719 56.287 0.347 0.000 0.868 50 K CB 1.919 34.511 32.500 0.153 0.000 1.083 50 K HN 0.820 nan 8.250 nan 0.000 0.443 51 Y N -1.058 119.382 120.300 0.234 0.000 2.605 51 Y HA 0.560 5.109 4.550 -0.001 0.000 0.343 51 Y C -1.086 174.883 175.900 0.114 0.000 1.036 51 Y CA -1.334 56.896 58.100 0.216 0.000 1.065 51 Y CB 1.638 40.302 38.460 0.340 0.000 1.288 51 Y HN 0.321 nan 8.280 nan 0.000 0.481 52 K N 3.281 123.777 120.400 0.161 0.000 2.604 52 K HA 0.425 4.744 4.320 -0.001 0.000 0.247 52 K C -1.831 174.857 176.600 0.147 0.000 0.956 52 K CA -0.520 55.804 56.287 0.061 0.000 0.896 52 K CB 1.013 33.540 32.500 0.044 0.000 1.131 52 K HN 0.916 nan 8.250 nan 0.000 0.440 53 L N 4.092 125.414 121.223 0.165 0.000 2.418 53 L HA 0.155 4.494 4.340 -0.001 0.000 0.274 53 L C 0.362 177.269 176.870 0.060 0.000 1.135 53 L CA 0.186 55.106 54.840 0.133 0.000 0.870 53 L CB 0.788 42.923 42.059 0.127 0.000 1.154 53 L HN 0.715 nan 8.230 nan 0.000 0.462 54 T N 1.554 116.102 114.554 -0.010 0.000 2.848 54 T HA 0.505 4.854 4.350 -0.001 0.000 0.285 54 T C -0.255 174.385 174.700 -0.100 0.000 0.995 54 T CA -0.913 61.175 62.100 -0.021 0.000 0.970 54 T CB 1.518 70.389 68.868 0.004 0.000 0.976 54 T HN 0.131 nan 8.240 nan 0.000 0.441 55 I N 3.881 124.384 120.570 -0.112 0.000 2.471 55 I HA 0.125 4.294 4.170 -0.001 0.000 0.286 55 I C 1.271 177.329 176.117 -0.098 0.000 1.079 55 I CA -0.715 60.497 61.300 -0.147 0.000 1.398 55 I CB 0.974 38.900 38.000 -0.124 0.000 1.403 55 I HN 0.725 nan 8.210 nan 0.000 0.530 56 V N 8.168 128.010 119.914 -0.120 0.000 2.678 56 V HA -0.034 4.085 4.120 -0.001 0.000 0.304 56 V C 1.653 177.708 176.094 -0.065 0.000 1.086 56 V CA 0.985 63.228 62.300 -0.095 0.000 1.246 56 V CB 0.710 32.453 31.823 -0.133 0.000 0.861 56 V HN 1.040 nan 8.190 nan 0.000 0.491 57 G N 5.316 114.094 108.800 -0.035 0.000 2.599 57 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.219 57 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.219 57 G C 0.832 175.722 174.900 -0.018 0.000 1.193 57 G CA 1.115 46.205 45.100 -0.018 0.000 0.778 57 G HN 1.101 nan 8.290 nan 0.000 0.589 58 D N -0.724 119.668 120.400 -0.015 0.000 2.328 58 D HA 0.275 4.914 4.640 -0.001 0.000 0.221 58 D C 1.634 177.916 176.300 -0.030 0.000 1.072 58 D CA 0.556 54.549 54.000 -0.011 0.000 0.850 58 D CB -0.575 40.229 40.800 0.008 0.000 0.922 58 D HN 0.671 nan 8.370 nan 0.000 0.516 59 G N -0.004 108.759 108.800 -0.062 0.000 2.179 59 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.257 59 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.257 59 G C 0.082 174.902 174.900 -0.134 0.000 1.010 59 G CA 0.526 45.565 45.100 -0.103 0.000 0.736 59 G HN 0.469 nan 8.290 nan 0.000 0.513 60 K N -1.889 118.447 120.400 -0.107 0.000 2.185 60 K HA 0.720 5.040 4.320 -0.001 0.000 0.240 60 K C 0.788 177.302 176.600 -0.142 0.000 0.983 60 K CA -0.914 55.329 56.287 -0.073 0.000 0.873 60 K CB 0.777 33.296 32.500 0.032 0.000 1.118 60 K HN 0.004 nan 8.250 nan 0.000 0.441 61 Y N 0.157 120.470 120.300 0.022 0.000 2.201 61 Y HA 0.203 4.753 4.550 -0.001 0.000 0.292 61 Y C 0.907 176.847 175.900 0.067 0.000 1.119 61 Y CA 1.131 59.243 58.100 0.020 0.000 1.127 61 Y CB 0.536 39.002 38.460 0.010 0.000 1.019 61 Y HN 0.670 nan 8.280 nan 0.000 0.514 62 G N -0.709 108.263 108.800 0.286 0.000 2.026 62 G HA2 0.502 4.461 3.960 -0.001 0.000 0.208 62 G HA3 0.502 4.461 3.960 -0.001 0.000 0.208 62 G C -1.756 173.383 174.900 0.398 0.000 1.640 62 G CA -0.388 44.903 45.100 0.318 0.000 0.946 62 G HN 0.445 nan 8.290 nan 0.000 0.709 63 A N 2.510 125.519 122.820 0.315 0.000 2.604 63 A HA 0.913 5.233 4.320 -0.001 0.000 0.295 63 A C -0.168 177.217 177.584 -0.332 0.000 1.067 63 A CA -0.904 51.156 52.037 0.038 0.000 0.683 63 A CB 1.399 20.408 19.000 0.015 0.000 1.281 63 A HN 0.836 nan 8.150 nan 0.000 0.407 64 R N 1.169 121.163 120.500 -0.844 0.000 2.438 64 R HA 0.224 4.564 4.340 -0.001 0.000 0.287 64 R C -0.446 175.636 176.300 -0.365 0.000 1.077 64 R CA -0.347 55.239 56.100 -0.856 0.000 1.034 64 R CB 0.665 30.404 30.300 -0.934 0.000 0.993 64 R HN 0.797 nan 8.270 nan 0.000 0.459 65 D N 1.655 121.912 120.400 -0.239 0.000 2.341 65 D HA 0.025 4.665 4.640 -0.001 0.000 0.245 65 D C 0.854 177.083 176.300 -0.118 0.000 1.106 65 D CA 0.101 54.023 54.000 -0.130 0.000 0.905 65 D CB 1.411 42.165 40.800 -0.076 0.000 1.202 65 D HN 0.577 nan 8.370 nan 0.000 0.426 66 A N 3.946 126.716 122.820 -0.082 0.000 1.958 66 A HA -0.232 4.087 4.320 -0.001 0.000 0.221 66 A C 1.356 178.905 177.584 -0.058 0.000 1.178 66 A CA 1.976 53.974 52.037 -0.065 0.000 0.642 66 A CB -0.094 18.880 19.000 -0.044 0.000 0.816 66 A HN 0.746 nan 8.150 nan 0.000 0.453 67 D N -2.439 117.929 120.400 -0.053 0.000 2.995 67 D HA -0.039 4.600 4.640 -0.001 0.000 0.289 67 D C 2.103 178.373 176.300 -0.049 0.000 1.116 67 D CA 1.398 55.371 54.000 -0.044 0.000 0.994 67 D CB -1.158 39.623 40.800 -0.033 0.000 1.209 67 D HN 0.469 nan 8.370 nan 0.000 0.458 68 T N 0.052 114.576 114.554 -0.050 0.000 2.897 68 T HA -0.204 4.146 4.350 -0.001 0.000 0.271 68 T C 1.024 175.688 174.700 -0.061 0.000 1.084 68 T CA 1.923 63.994 62.100 -0.049 0.000 1.123 68 T CB -0.114 68.727 68.868 -0.045 0.000 0.865 68 T HN -0.081 nan 8.240 nan 0.000 0.496 69 K N -0.550 119.792 120.400 -0.096 0.000 3.495 69 K HA -0.114 4.206 4.320 -0.001 0.000 0.315 69 K C -0.054 176.450 176.600 -0.160 0.000 1.301 69 K CA 0.966 57.169 56.287 -0.139 0.000 0.985 69 K CB -2.360 30.095 32.500 -0.076 0.000 1.244 69 K HN 0.693 nan 8.250 nan 0.000 0.433 70 I N 0.331 120.847 120.570 -0.089 0.000 2.428 70 I HA 0.151 4.320 4.170 -0.001 0.000 0.289 70 I C 0.564 176.699 176.117 0.030 0.000 1.019 70 I CA -0.712 60.612 61.300 0.040 0.000 1.351 70 I CB 0.585 38.600 38.000 0.025 0.000 1.412 70 I HN 0.011 nan 8.210 nan 0.000 0.513 71 W N 6.014 127.473 121.300 0.266 0.000 2.210 71 W HA 0.105 4.764 4.660 -0.001 0.000 0.330 71 W C 0.535 177.165 176.519 0.184 0.000 1.334 71 W CA -0.035 57.411 57.345 0.169 0.000 1.227 71 W CB 0.173 29.651 29.460 0.030 0.000 1.178 71 W HN 0.547 nan 8.180 nan 0.000 0.560 72 N N 1.567 120.460 118.700 0.322 0.000 2.879 72 N HA 0.779 5.519 4.740 -0.001 0.000 0.329 72 N C 0.650 176.278 175.510 0.197 0.000 1.337 72 N CA -0.091 53.089 53.050 0.216 0.000 0.844 72 N CB -0.276 38.282 38.487 0.118 0.000 1.236 72 N HN 0.648 nan 8.380 nan 0.000 0.601 73 G N -0.570 108.298 108.800 0.114 0.000 2.591 73 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.278 73 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.278 73 G C 0.678 175.604 174.900 0.044 0.000 1.293 73 G CA 0.722 45.859 45.100 0.062 0.000 0.930 73 G HN 0.690 nan 8.290 nan 0.000 0.562 74 M N -0.693 118.907 119.600 0.000 0.000 2.159 74 M HA -0.112 4.367 4.480 -0.001 0.000 0.263 74 M C 2.786 179.056 176.300 -0.049 0.000 1.063 74 M CA 1.932 57.214 55.300 -0.030 0.000 1.110 74 M CB -0.562 32.012 32.600 -0.044 0.000 1.374 74 M HN 0.372 nan 8.290 nan 0.000 0.411 75 V N 0.309 120.210 119.914 -0.022 0.000 2.287 75 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 75 V C 2.593 178.559 176.094 -0.213 0.000 1.053 75 V CA 2.282 64.487 62.300 -0.158 0.000 1.027 75 V CB -1.690 30.055 31.823 -0.129 0.000 0.646 75 V HN 0.627 nan 8.190 nan 0.000 0.447 76 G N -1.063 107.734 108.800 -0.004 0.000 2.418 76 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 76 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 76 G C 1.516 176.363 174.900 -0.087 0.000 1.158 76 G CA 0.910 46.007 45.100 -0.006 0.000 0.771 76 G HN 0.550 nan 8.290 nan 0.000 0.545 77 E N -0.800 119.397 120.200 -0.005 0.000 2.209 77 E HA -0.087 4.262 4.350 -0.001 0.000 0.196 77 E C 2.322 178.873 176.600 -0.082 0.000 0.993 77 E CA 0.400 56.799 56.400 -0.001 0.000 0.819 77 E CB -0.044 29.649 29.700 -0.012 0.000 0.745 77 E HN 0.307 nan 8.360 nan 0.000 0.477 78 L N -0.662 120.457 121.223 -0.173 0.000 2.127 78 L HA -0.079 4.260 4.340 -0.001 0.000 0.203 78 L C 2.114 178.807 176.870 -0.294 0.000 1.080 78 L CA 0.929 55.640 54.840 -0.216 0.000 0.768 78 L CB -0.317 41.592 42.059 -0.251 0.000 0.924 78 L HN 0.026 nan 8.230 nan 0.000 0.444 79 V N -1.443 118.180 119.914 -0.485 0.000 2.515 79 V HA -0.248 3.871 4.120 -0.001 0.000 0.250 79 V C 1.432 177.218 176.094 -0.514 0.000 1.058 79 V CA 1.247 63.166 62.300 -0.635 0.000 1.064 79 V CB -0.714 30.496 31.823 -1.021 0.000 0.675 79 V HN 0.375 nan 8.190 nan 0.000 0.461 80 Y N 0.391 120.670 120.300 -0.035 0.000 2.532 80 Y HA 0.525 5.074 4.550 -0.001 0.000 0.283 80 Y C 1.794 177.680 175.900 -0.024 0.000 1.181 80 Y CA -0.514 57.577 58.100 -0.014 0.000 1.256 80 Y CB -0.393 38.074 38.460 0.012 0.000 1.112 80 Y HN 0.272 nan 8.280 nan 0.000 0.521 81 G N 0.333 109.150 108.800 0.029 0.000 2.153 81 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.252 81 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.252 81 G C 1.315 176.221 174.900 0.009 0.000 0.994 81 G CA 0.687 45.791 45.100 0.006 0.000 0.698 81 G HN 0.449 nan 8.290 nan 0.000 0.521 82 K N -0.379 120.032 120.400 0.017 0.000 2.186 82 K HA 0.444 4.764 4.320 -0.001 0.000 0.202 82 K C 1.434 178.027 176.600 -0.012 0.000 1.052 82 K CA 1.180 57.475 56.287 0.013 0.000 0.965 82 K CB 0.234 32.753 32.500 0.032 0.000 0.746 82 K HN 0.668 nan 8.250 nan 0.000 0.457 83 A N 0.515 123.315 122.820 -0.033 0.000 2.435 83 A HA 0.333 4.653 4.320 -0.001 0.000 0.296 83 A C -0.602 176.940 177.584 -0.071 0.000 1.147 83 A CA -0.703 51.306 52.037 -0.047 0.000 0.775 83 A CB 1.204 20.174 19.000 -0.051 0.000 1.340 83 A HN -0.021 nan 8.150 nan 0.000 0.427 84 D N -0.522 119.828 120.400 -0.084 0.000 2.423 84 D HA 0.262 4.901 4.640 -0.001 0.000 0.208 84 D C -0.185 176.035 176.300 -0.132 0.000 1.068 84 D CA 0.882 54.812 54.000 -0.116 0.000 0.860 84 D CB 0.996 41.711 40.800 -0.142 0.000 0.992 84 D HN 0.435 nan 8.370 nan 0.000 0.504 85 I N -0.036 120.468 120.570 -0.111 0.000 2.800 85 I HA 0.399 4.568 4.170 -0.001 0.000 0.294 85 I C -2.152 173.919 176.117 -0.076 0.000 1.538 85 I CA -0.696 60.542 61.300 -0.102 0.000 1.010 85 I CB 2.047 39.985 38.000 -0.104 0.000 1.381 85 I HN -0.202 nan 8.210 nan 0.000 0.462 86 A N 7.652 130.432 122.820 -0.067 0.000 2.318 86 A HA 0.814 5.133 4.320 -0.001 0.000 0.317 86 A C -1.106 176.468 177.584 -0.016 0.000 1.159 86 A CA -0.437 51.573 52.037 -0.045 0.000 0.799 86 A CB 0.836 19.811 19.000 -0.042 0.000 1.194 86 A HN 0.547 nan 8.150 nan 0.000 0.479 87 I N 2.510 123.053 120.570 -0.044 0.000 2.464 87 I HA 0.600 4.770 4.170 -0.001 0.000 0.277 87 I C 0.251 176.322 176.117 -0.076 0.000 1.040 87 I CA 0.108 61.361 61.300 -0.078 0.000 1.153 87 I CB 1.130 39.050 38.000 -0.134 0.000 1.274 87 I HN 0.789 nan 8.210 nan 0.000 0.469 88 A N 6.484 129.299 122.820 -0.007 0.000 2.536 88 A HA 0.741 5.061 4.320 -0.001 0.000 0.293 88 A C -2.827 174.785 177.584 0.046 0.000 1.119 88 A CA -1.146 50.883 52.037 -0.014 0.000 0.654 88 A CB 1.088 20.079 19.000 -0.015 0.000 1.291 88 A HN 0.308 nan 8.150 nan 0.000 0.439 89 P HA 0.246 nan 4.420 nan 0.000 0.231 89 P C -0.886 175.892 177.300 -0.870 0.000 1.756 89 P CA 0.377 62.828 63.100 -1.081 0.000 0.990 89 P CB -0.389 30.205 31.700 -1.843 0.000 1.973 90 L N 1.213 122.329 121.223 -0.178 0.000 2.261 90 L HA 0.186 4.526 4.340 -0.001 0.000 0.289 90 L C 0.492 177.377 176.870 0.024 0.000 1.059 90 L CA -0.204 54.642 54.840 0.010 0.000 0.816 90 L CB 0.579 42.815 42.059 0.295 0.000 1.191 90 L HN 0.059 nan 8.230 nan 0.000 0.431 91 T N 5.017 119.575 114.554 0.006 0.000 2.902 91 T HA 0.189 4.538 4.350 -0.001 0.000 0.301 91 T C 0.436 174.918 174.700 -0.364 0.000 1.012 91 T CA -0.001 62.056 62.100 -0.071 0.000 1.151 91 T CB 0.243 69.075 68.868 -0.059 0.000 0.946 91 T HN 0.294 nan 8.240 nan 0.000 0.542 92 I N 4.641 124.802 120.570 -0.682 0.000 2.329 92 I HA 0.180 4.349 4.170 -0.001 0.000 0.295 92 I C 1.182 177.051 176.117 -0.414 0.000 1.109 92 I CA -0.252 60.389 61.300 -1.098 0.000 1.297 92 I CB -0.106 37.270 38.000 -1.039 0.000 1.433 92 I HN 0.685 nan 8.210 nan 0.000 0.509 93 T N 2.405 116.872 114.554 -0.143 0.000 2.942 93 T HA 0.364 4.713 4.350 -0.001 0.000 0.289 93 T C 0.697 175.447 174.700 0.083 0.000 1.044 93 T CA -0.881 61.208 62.100 -0.017 0.000 1.023 93 T CB 2.057 70.939 68.868 0.024 0.000 1.123 93 T HN 0.332 nan 8.240 nan 0.000 0.512 94 L N 2.711 123.968 121.223 0.057 0.000 1.956 94 L HA -0.106 4.234 4.340 -0.001 0.000 0.216 94 L C 2.870 179.811 176.870 0.119 0.000 1.073 94 L CA 2.801 57.687 54.840 0.075 0.000 0.762 94 L CB -1.230 40.857 42.059 0.048 0.000 0.889 94 L HN 0.815 nan 8.230 nan 0.000 0.433 95 V N -1.838 118.165 119.914 0.148 0.000 2.357 95 V HA -0.399 3.720 4.120 -0.001 0.000 0.257 95 V C 2.528 178.777 176.094 0.258 0.000 1.082 95 V CA 2.525 64.972 62.300 0.244 0.000 1.078 95 V CB -1.229 30.779 31.823 0.308 0.000 0.663 95 V HN 0.573 nan 8.190 nan 0.000 0.455 96 R N 0.130 120.741 120.500 0.185 0.000 2.140 96 R HA 0.050 4.389 4.340 -0.001 0.000 0.213 96 R C 2.336 178.579 176.300 -0.094 0.000 1.059 96 R CA 1.028 57.107 56.100 -0.035 0.000 1.000 96 R CB -0.280 30.097 30.300 0.128 0.000 0.910 96 R HN 0.616 nan 8.270 nan 0.000 0.455 97 E N 1.275 121.536 120.200 0.102 0.000 2.472 97 E HA -0.141 4.208 4.350 -0.001 0.000 0.200 97 E C 0.931 177.518 176.600 -0.022 0.000 1.046 97 E CA 0.905 57.345 56.400 0.066 0.000 0.871 97 E CB 0.185 29.990 29.700 0.174 0.000 0.806 97 E HN 0.333 nan 8.360 nan 0.000 0.533 98 E N -0.972 119.213 120.200 -0.025 0.000 2.318 98 E HA -0.048 4.301 4.350 -0.001 0.000 0.193 98 E C 1.738 178.285 176.600 -0.088 0.000 0.998 98 E CA 0.986 57.374 56.400 -0.019 0.000 0.859 98 E CB 0.669 30.399 29.700 0.050 0.000 0.812 98 E HN 0.349 nan 8.360 nan 0.000 0.492 99 V N -1.306 118.477 119.914 -0.218 0.000 3.359 99 V HA 0.205 4.325 4.120 -0.001 0.000 0.245 99 V C 0.608 176.466 176.094 -0.394 0.000 1.247 99 V CA -0.310 61.789 62.300 -0.335 0.000 1.145 99 V CB -0.004 31.462 31.823 -0.594 0.000 0.906 99 V HN 0.083 nan 8.190 nan 0.000 0.464 100 I N -1.710 118.592 120.570 -0.447 0.000 3.170 100 I HA 0.798 4.967 4.170 -0.001 0.000 0.312 100 I C -1.285 174.579 176.117 -0.421 0.000 1.085 100 I CA -1.033 59.996 61.300 -0.452 0.000 0.999 100 I CB 1.384 39.043 38.000 -0.568 0.000 1.233 100 I HN -0.151 nan 8.210 nan 0.000 0.467 101 D N 1.814 121.984 120.400 -0.384 0.000 2.278 101 D HA 0.434 5.074 4.640 -0.001 0.000 0.245 101 D C -1.211 174.900 176.300 -0.314 0.000 1.052 101 D CA 0.156 53.993 54.000 -0.272 0.000 0.834 101 D CB 1.538 42.252 40.800 -0.143 0.000 1.194 101 D HN 0.257 nan 8.370 nan 0.000 0.481 102 F N 0.962 120.889 119.950 -0.038 0.000 2.397 102 F HA 0.211 4.737 4.527 -0.001 0.000 0.331 102 F C 1.496 177.300 175.800 0.007 0.000 1.090 102 F CA -0.660 57.334 58.000 -0.011 0.000 1.065 102 F CB 1.191 40.181 39.000 -0.016 0.000 1.184 102 F HN 0.133 nan 8.300 nan 0.000 0.499 103 S N 1.486 117.360 115.700 0.291 0.000 2.661 103 S HA 0.464 4.934 4.470 -0.001 0.000 0.265 103 S C -0.178 174.515 174.600 0.154 0.000 1.225 103 S CA -0.930 57.380 58.200 0.183 0.000 0.986 103 S CB 0.723 64.041 63.200 0.198 0.000 1.008 103 S HN 0.406 nan 8.310 nan 0.000 0.565 104 K N 1.408 121.869 120.400 0.102 0.000 2.219 104 K HA 0.425 4.745 4.320 -0.001 0.000 0.258 104 K C -2.643 173.984 176.600 0.045 0.000 1.008 104 K CA -1.773 54.543 56.287 0.049 0.000 0.928 104 K CB -0.297 32.223 32.500 0.033 0.000 0.983 104 K HN 0.389 nan 8.250 nan 0.000 0.484 105 P HA -0.088 nan 4.420 nan 0.000 0.264 105 P C -0.340 176.947 177.300 -0.022 0.000 1.179 105 P CA 0.444 63.456 63.100 -0.147 0.000 0.763 105 P CB 0.151 31.735 31.700 -0.194 0.000 0.806 106 F N 1.226 121.215 119.950 0.065 0.000 2.706 106 F HA 0.542 5.068 4.527 -0.001 0.000 0.308 106 F C 0.288 176.170 175.800 0.137 0.000 1.095 106 F CA -0.299 57.773 58.000 0.120 0.000 1.244 106 F CB 0.181 39.290 39.000 0.182 0.000 1.063 106 F HN 0.149 nan 8.300 nan 0.000 0.582 107 M N 0.236 119.724 119.600 -0.187 0.000 2.605 107 M HA 0.546 5.025 4.480 -0.001 0.000 0.281 107 M C -1.824 174.243 176.300 -0.389 0.000 1.166 107 M CA -0.172 55.036 55.300 -0.153 0.000 0.875 107 M CB 2.030 34.635 32.600 0.009 0.000 1.732 107 M HN -0.078 nan 8.290 nan 0.000 0.504 108 S N 2.776 118.270 115.700 -0.343 0.000 2.671 108 S HA 0.991 5.460 4.470 -0.001 0.000 0.299 108 S C -1.169 173.183 174.600 -0.413 0.000 1.116 108 S CA -0.805 57.156 58.200 -0.400 0.000 0.912 108 S CB 2.146 65.183 63.200 -0.270 0.000 1.130 108 S HN 0.797 nan 8.310 nan 0.000 0.501 109 L N -2.272 118.709 121.223 -0.403 0.000 3.064 109 L HA 1.020 5.359 4.340 -0.001 0.000 0.282 109 L C -0.682 176.011 176.870 -0.296 0.000 1.045 109 L CA -1.024 53.614 54.840 -0.337 0.000 0.986 109 L CB 1.077 42.900 42.059 -0.393 0.000 1.571 109 L HN 0.898 nan 8.230 nan 0.000 0.377 110 G N -0.091 108.558 108.800 -0.252 0.000 2.547 110 G HA2 0.512 4.471 3.960 -0.001 0.000 0.291 110 G HA3 0.512 4.471 3.960 -0.001 0.000 0.291 110 G C -1.509 173.249 174.900 -0.237 0.000 1.471 110 G CA -0.922 44.017 45.100 -0.269 0.000 0.798 110 G HN 0.708 nan 8.290 nan 0.000 0.504 111 I N 2.085 122.469 120.570 -0.310 0.000 2.662 111 I HA 0.214 4.384 4.170 -0.001 0.000 0.285 111 I C 0.996 177.033 176.117 -0.134 0.000 1.161 111 I CA 0.358 61.514 61.300 -0.240 0.000 1.415 111 I CB 0.499 38.294 38.000 -0.343 0.000 1.385 111 I HN 0.577 nan 8.210 nan 0.000 0.552 112 S N 6.663 122.317 115.700 -0.076 0.000 2.823 112 S HA 0.754 5.223 4.470 -0.001 0.000 0.316 112 S C -0.528 174.069 174.600 -0.006 0.000 1.116 112 S CA -0.972 57.212 58.200 -0.027 0.000 0.911 112 S CB 1.979 65.165 63.200 -0.022 0.000 1.276 112 S HN 0.403 nan 8.310 nan 0.000 0.565 113 I N 0.867 121.443 120.570 0.011 0.000 2.474 113 I HA 0.429 4.599 4.170 -0.001 0.000 0.294 113 I C -0.682 175.454 176.117 0.031 0.000 1.005 113 I CA -0.556 60.751 61.300 0.012 0.000 1.113 113 I CB 1.905 39.906 38.000 0.001 0.000 1.289 113 I HN 0.563 nan 8.210 nan 0.000 0.436 114 M N 7.995 127.627 119.600 0.054 0.000 2.114 114 M HA 0.593 5.072 4.480 -0.001 0.000 0.332 114 M C -1.156 175.196 176.300 0.087 0.000 1.014 114 M CA -0.544 54.811 55.300 0.092 0.000 0.956 114 M CB 1.120 33.813 32.600 0.155 0.000 1.551 114 M HN 0.562 nan 8.290 nan 0.000 0.427 115 I N 1.003 121.617 120.570 0.072 0.000 2.740 115 I HA 0.547 4.716 4.170 -0.001 0.000 0.303 115 I C -0.750 175.412 176.117 0.075 0.000 1.044 115 I CA -1.112 60.227 61.300 0.065 0.000 1.064 115 I CB 1.843 39.869 38.000 0.044 0.000 1.249 115 I HN 0.654 nan 8.210 nan 0.000 0.433 116 K N 4.251 124.699 120.400 0.080 0.000 2.363 116 K HA 0.095 4.414 4.320 -0.001 0.000 0.289 116 K C 0.068 176.702 176.600 0.058 0.000 1.063 116 K CA -0.257 56.075 56.287 0.075 0.000 0.967 116 K CB 0.440 32.987 32.500 0.079 0.000 0.987 116 K HN 0.687 nan 8.250 nan 0.000 0.473 117 K N 3.080 123.512 120.400 0.053 0.000 2.464 117 K HA -0.236 4.084 4.320 -0.001 0.000 0.265 117 K C 0.566 177.189 176.600 0.038 0.000 1.055 117 K CA 1.607 57.921 56.287 0.044 0.000 1.161 117 K CB -0.247 32.278 32.500 0.041 0.000 0.804 117 K HN 0.960 nan 8.250 nan 0.000 0.486 118 G N 2.511 111.331 108.800 0.033 0.000 2.179 118 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.220 118 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.220 118 G C 0.013 174.930 174.900 0.028 0.000 0.990 118 G CA 0.097 45.214 45.100 0.028 0.000 0.646 118 G HN 0.654 nan 8.290 nan 0.000 0.517 119 T N 2.112 116.685 114.554 0.032 0.000 2.832 119 T HA 0.434 4.783 4.350 -0.001 0.000 0.296 119 T C -0.436 174.278 174.700 0.023 0.000 0.968 119 T CA -0.305 61.814 62.100 0.032 0.000 1.107 119 T CB 1.703 70.595 68.868 0.039 0.000 0.916 119 T HN -0.002 nan 8.240 nan 0.000 0.517 120 P HA -0.084 nan 4.420 nan 0.000 0.216 120 P C 0.692 177.997 177.300 0.009 0.000 1.154 120 P CA 0.819 63.927 63.100 0.014 0.000 0.865 120 P CB -0.263 31.445 31.700 0.013 0.000 0.789 121 I N -1.278 119.297 120.570 0.007 0.000 2.813 121 I HA 0.047 4.217 4.170 -0.001 0.000 0.287 121 I C 0.941 177.057 176.117 -0.002 0.000 1.196 121 I CA 0.240 61.538 61.300 -0.005 0.000 1.421 121 I CB 0.469 38.458 38.000 -0.018 0.000 1.365 121 I HN 0.076 nan 8.210 nan 0.000 0.591 122 E N 3.140 123.337 120.200 -0.006 0.000 2.702 122 E HA 0.225 4.575 4.350 -0.001 0.000 0.225 122 E C -0.016 176.585 176.600 0.002 0.000 0.942 122 E CA -0.169 56.232 56.400 0.001 0.000 1.210 122 E CB 0.436 30.138 29.700 0.004 0.000 1.143 122 E HN 0.828 nan 8.360 nan 0.000 0.544 123 S N -0.952 114.745 115.700 -0.006 0.000 2.643 123 S HA 0.671 5.141 4.470 -0.001 0.000 0.270 123 S C 0.757 175.354 174.600 -0.004 0.000 1.166 123 S CA -0.373 57.831 58.200 0.006 0.000 0.815 123 S CB 1.000 64.206 63.200 0.009 0.000 1.139 123 S HN 0.126 nan 8.310 nan 0.000 0.472 124 A N 0.755 123.599 122.820 0.040 0.000 1.898 124 A HA 0.056 4.375 4.320 -0.001 0.000 0.216 124 A C 1.744 179.330 177.584 0.004 0.000 1.181 124 A CA 1.901 53.971 52.037 0.055 0.000 0.620 124 A CB -1.352 17.803 19.000 0.258 0.000 0.819 124 A HN 0.893 nan 8.150 nan 0.000 0.442 125 E N 0.736 120.937 120.200 0.002 0.000 2.058 125 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 125 E C 1.468 178.054 176.600 -0.023 0.000 0.997 125 E CA 1.552 57.941 56.400 -0.019 0.000 0.801 125 E CB -0.431 29.255 29.700 -0.023 0.000 0.746 125 E HN 0.567 nan 8.360 nan 0.000 0.450 126 D N -0.116 120.268 120.400 -0.025 0.000 2.182 126 D HA -0.124 4.516 4.640 -0.001 0.000 0.201 126 D C 1.733 178.005 176.300 -0.046 0.000 0.986 126 D CA 0.741 54.724 54.000 -0.028 0.000 0.847 126 D CB -0.023 40.763 40.800 -0.023 0.000 0.942 126 D HN 0.131 nan 8.370 nan 0.000 0.467 127 L N 0.325 121.492 121.223 -0.093 0.000 2.034 127 L HA -0.120 4.219 4.340 -0.001 0.000 0.203 127 L C 2.535 179.366 176.870 -0.066 0.000 1.074 127 L CA 1.059 55.794 54.840 -0.175 0.000 0.748 127 L CB -0.567 41.185 42.059 -0.511 0.000 0.905 127 L HN 0.091 nan 8.230 nan 0.000 0.439 128 S N 0.111 115.786 115.700 -0.041 0.000 2.393 128 S HA -0.279 4.190 4.470 -0.001 0.000 0.234 128 S C 1.895 176.516 174.600 0.035 0.000 1.064 128 S CA 1.371 59.599 58.200 0.047 0.000 1.088 128 S CB -0.500 62.724 63.200 0.039 0.000 0.939 128 S HN 0.323 nan 8.310 nan 0.000 0.448 129 K N 1.134 121.538 120.400 0.006 0.000 2.057 129 K HA 0.073 4.392 4.320 -0.001 0.000 0.206 129 K C 1.460 178.053 176.600 -0.011 0.000 1.050 129 K CA 0.783 57.068 56.287 -0.003 0.000 0.935 129 K CB -0.607 31.888 32.500 -0.008 0.000 0.715 129 K HN 0.559 nan 8.250 nan 0.000 0.439 130 Q N 0.289 120.085 119.800 -0.007 0.000 2.624 130 Q HA -0.090 4.249 4.340 -0.001 0.000 0.256 130 Q C 0.908 176.869 176.000 -0.064 0.000 1.119 130 Q CA 1.319 57.114 55.803 -0.014 0.000 0.995 130 Q CB 0.645 29.394 28.738 0.018 0.000 1.318 130 Q HN 0.189 nan 8.270 nan 0.000 0.534 131 T N -0.687 113.810 114.554 -0.095 0.000 3.286 131 T HA 0.079 4.428 4.350 -0.001 0.000 0.271 131 T C 0.698 175.313 174.700 -0.141 0.000 0.847 131 T CA 0.521 62.511 62.100 -0.183 0.000 0.826 131 T CB -0.308 68.485 68.868 -0.125 0.000 1.250 131 T HN 0.598 nan 8.240 nan 0.000 0.686 132 E N 1.083 121.242 120.200 -0.069 0.000 2.008 132 E HA 0.247 4.597 4.350 -0.001 0.000 0.191 132 E C 0.292 176.883 176.600 -0.014 0.000 0.986 132 E CA 0.760 57.140 56.400 -0.034 0.000 0.807 132 E CB 0.094 29.787 29.700 -0.012 0.000 0.766 132 E HN 0.578 nan 8.360 nan 0.000 0.450 133 I N 1.941 122.521 120.570 0.016 0.000 2.379 133 I HA 0.141 4.310 4.170 -0.001 0.000 0.290 133 I C 0.284 176.461 176.117 0.100 0.000 1.063 133 I CA -0.667 60.676 61.300 0.072 0.000 1.351 133 I CB 0.983 39.038 38.000 0.091 0.000 1.410 133 I HN 0.195 nan 8.210 nan 0.000 0.505 134 A N 7.442 130.333 122.820 0.118 0.000 2.310 134 A HA 0.607 4.926 4.320 -0.001 0.000 0.260 134 A C -0.747 176.978 177.584 0.234 0.000 1.112 134 A CA 0.149 52.263 52.037 0.128 0.000 0.804 134 A CB 0.437 19.574 19.000 0.230 0.000 1.081 134 A HN 0.738 nan 8.150 nan 0.000 0.499 135 Y N -3.778 116.650 120.300 0.212 0.000 2.638 135 Y HA 0.631 5.181 4.550 -0.001 0.000 0.334 135 Y C -0.217 175.658 175.900 -0.041 0.000 1.182 135 Y CA -0.581 57.441 58.100 -0.130 0.000 1.102 135 Y CB 0.287 38.699 38.460 -0.079 0.000 1.343 135 Y HN 1.277 nan 8.280 nan 0.000 0.463 136 G N 0.110 108.964 108.800 0.090 0.000 2.782 136 G HA2 0.717 4.677 3.960 -0.001 0.000 0.304 136 G HA3 0.717 4.677 3.960 -0.001 0.000 0.304 136 G C -1.211 173.956 174.900 0.445 0.000 1.315 136 G CA -0.388 44.802 45.100 0.149 0.000 0.791 136 G HN 1.339 nan 8.290 nan 0.000 0.519 137 T N -2.566 112.360 114.554 0.619 0.000 2.804 137 T HA 0.652 5.002 4.350 -0.001 0.000 0.290 137 T C -0.460 174.719 174.700 0.799 0.000 1.099 137 T CA -0.629 61.885 62.100 0.690 0.000 1.011 137 T CB 1.495 70.698 68.868 0.557 0.000 1.291 137 T HN 0.874 nan 8.240 nan 0.000 0.523 138 L N 1.162 122.722 121.223 0.561 0.000 2.483 138 L HA 0.269 4.608 4.340 -0.001 0.000 0.277 138 L C 1.354 178.414 176.870 0.316 0.000 1.248 138 L CA 0.594 55.696 54.840 0.436 0.000 0.825 138 L CB 0.079 42.305 42.059 0.279 0.000 1.096 138 L HN 0.937 nan 8.230 nan 0.000 0.512 139 D N -0.360 120.164 120.400 0.206 0.000 2.312 139 D HA 0.029 4.668 4.640 -0.001 0.000 0.211 139 D C -0.573 175.698 176.300 -0.048 0.000 0.964 139 D CA 0.806 54.826 54.000 0.033 0.000 0.877 139 D CB 0.311 41.146 40.800 0.059 0.000 0.924 139 D HN 0.455 nan 8.370 nan 0.000 0.515 140 S N -1.229 114.486 115.700 0.025 0.000 2.605 140 S HA 0.665 5.135 4.470 -0.001 0.000 0.279 140 S C -0.360 174.257 174.600 0.028 0.000 1.166 140 S CA -0.426 57.776 58.200 0.003 0.000 0.975 140 S CB 1.604 64.803 63.200 -0.002 0.000 1.111 140 S HN 0.323 nan 8.310 nan 0.000 0.465 141 G N 1.075 109.883 108.800 0.014 0.000 2.341 141 G HA2 0.374 4.333 3.960 -0.001 0.000 0.293 141 G HA3 0.374 4.333 3.960 -0.001 0.000 0.293 141 G C 0.419 175.316 174.900 -0.005 0.000 1.298 141 G CA -0.058 45.048 45.100 0.011 0.000 0.868 141 G HN 0.473 nan 8.290 nan 0.000 0.540 142 S N -0.598 115.087 115.700 -0.025 0.000 2.393 142 S HA -0.250 4.219 4.470 -0.001 0.000 0.235 142 S C 2.565 177.142 174.600 -0.038 0.000 1.061 142 S CA 2.854 61.021 58.200 -0.055 0.000 1.129 142 S CB -0.693 62.447 63.200 -0.099 0.000 1.011 142 S HN 0.855 nan 8.310 nan 0.000 0.436 143 T N 1.814 116.358 114.554 -0.018 0.000 2.684 143 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 143 T C 1.911 176.719 174.700 0.181 0.000 1.036 143 T CA 1.244 63.377 62.100 0.054 0.000 1.148 143 T CB -0.227 68.680 68.868 0.066 0.000 0.863 143 T HN 0.198 nan 8.240 nan 0.000 0.436 144 K N 0.621 121.104 120.400 0.139 0.000 2.057 144 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 144 K C 2.218 178.771 176.600 -0.079 0.000 1.049 144 K CA 1.344 57.702 56.287 0.119 0.000 0.931 144 K CB -0.123 32.394 32.500 0.029 0.000 0.714 144 K HN 0.205 nan 8.250 nan 0.000 0.440 145 E N -0.159 119.984 120.200 -0.095 0.000 2.112 145 E HA -0.076 4.273 4.350 -0.001 0.000 0.190 145 E C 1.542 178.011 176.600 -0.219 0.000 0.979 145 E CA 0.354 56.643 56.400 -0.186 0.000 0.814 145 E CB -0.422 29.213 29.700 -0.109 0.000 0.762 145 E HN 0.216 nan 8.360 nan 0.000 0.460 146 F N 0.069 119.835 119.950 -0.306 0.000 2.115 146 F HA -0.242 4.284 4.527 -0.001 0.000 0.300 146 F C 1.546 177.035 175.800 -0.518 0.000 1.092 146 F CA 1.374 59.116 58.000 -0.430 0.000 1.245 146 F CB -0.284 38.376 39.000 -0.567 0.000 0.995 146 F HN 0.009 nan 8.300 nan 0.000 0.481 147 F N 0.768 120.409 119.950 -0.515 0.000 2.335 147 F HA 0.048 4.574 4.527 -0.001 0.000 0.296 147 F C 2.444 177.671 175.800 -0.956 0.000 1.091 147 F CA 1.287 58.922 58.000 -0.609 0.000 1.399 147 F CB -0.696 38.208 39.000 -0.161 0.000 1.067 147 F HN -0.029 nan 8.300 nan 0.000 0.520 148 R N 0.245 119.993 120.500 -1.253 0.000 2.323 148 R HA 0.099 4.439 4.340 -0.001 0.000 0.198 148 R C 1.201 177.130 176.300 -0.619 0.000 0.988 148 R CA 0.772 55.927 56.100 -1.575 0.000 1.041 148 R CB -0.243 29.312 30.300 -1.241 0.000 0.926 148 R HN 0.185 nan 8.270 nan 0.000 0.476 149 R N -0.416 119.799 120.500 -0.476 0.000 2.435 149 R HA 0.163 4.502 4.340 -0.001 0.000 0.221 149 R C 0.144 176.290 176.300 -0.257 0.000 0.885 149 R CA 0.082 56.013 56.100 -0.281 0.000 1.018 149 R CB 0.739 30.904 30.300 -0.224 0.000 1.259 149 R HN 0.025 nan 8.270 nan 0.000 0.597 150 S N 1.813 117.275 115.700 -0.396 0.000 2.481 150 S HA 0.023 4.492 4.470 -0.001 0.000 0.282 150 S C 0.633 175.178 174.600 -0.091 0.000 1.243 150 S CA -0.100 57.892 58.200 -0.345 0.000 1.078 150 S CB 0.534 63.328 63.200 -0.678 0.000 0.916 150 S HN 0.019 nan 8.310 nan 0.000 0.495 151 K N 5.346 125.722 120.400 -0.040 0.000 2.596 151 K HA 0.354 4.673 4.320 -0.001 0.000 0.211 151 K C -0.283 176.336 176.600 0.033 0.000 1.046 151 K CA 0.006 56.300 56.287 0.011 0.000 1.202 151 K CB -0.351 32.151 32.500 0.003 0.000 0.925 151 K HN 0.671 nan 8.250 nan 0.000 0.486 152 I N 0.714 121.321 120.570 0.062 0.000 2.385 152 I HA 0.181 4.350 4.170 -0.001 0.000 0.294 152 I C 1.378 177.494 176.117 -0.003 0.000 0.988 152 I CA -0.685 60.627 61.300 0.021 0.000 1.265 152 I CB 1.635 39.642 38.000 0.012 0.000 1.388 152 I HN 0.128 nan 8.210 nan 0.000 0.480 153 A N 6.157 128.951 122.820 -0.042 0.000 1.877 153 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 153 A C 2.117 179.677 177.584 -0.040 0.000 1.301 153 A CA 2.521 54.540 52.037 -0.030 0.000 0.699 153 A CB -1.122 17.848 19.000 -0.051 0.000 0.844 153 A HN 0.616 nan 8.150 nan 0.000 0.464 154 V N -1.156 118.657 119.914 -0.169 0.000 2.428 154 V HA -0.318 3.802 4.120 -0.001 0.000 0.255 154 V C 2.322 178.430 176.094 0.024 0.000 1.080 154 V CA 2.505 64.699 62.300 -0.177 0.000 1.083 154 V CB -1.094 30.491 31.823 -0.398 0.000 0.665 154 V HN 0.548 nan 8.190 nan 0.000 0.461 155 F N -0.580 119.474 119.950 0.172 0.000 2.317 155 F HA 0.078 4.604 4.527 -0.001 0.000 0.293 155 F C 2.272 178.240 175.800 0.279 0.000 1.085 155 F CA 0.615 58.792 58.000 0.295 0.000 1.390 155 F CB -0.927 38.189 39.000 0.194 0.000 1.077 155 F HN 0.158 nan 8.300 nan 0.000 0.517 156 D N 0.972 121.576 120.400 0.339 0.000 2.097 156 D HA -0.214 4.426 4.640 -0.001 0.000 0.195 156 D C 2.174 178.650 176.300 0.293 0.000 0.989 156 D CA 1.228 55.403 54.000 0.292 0.000 0.827 156 D CB 0.020 40.927 40.800 0.178 0.000 0.966 156 D HN 0.137 nan 8.370 nan 0.000 0.456 157 K N -0.073 120.457 120.400 0.216 0.000 2.113 157 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 157 K C 2.311 179.052 176.600 0.235 0.000 1.047 157 K CA 1.212 57.606 56.287 0.179 0.000 0.928 157 K CB -0.147 32.426 32.500 0.122 0.000 0.716 157 K HN 0.168 nan 8.250 nan 0.000 0.446 158 M N -1.095 118.685 119.600 0.300 0.000 2.200 158 M HA -0.110 4.369 4.480 -0.001 0.000 0.265 158 M C 2.027 178.519 176.300 0.320 0.000 1.066 158 M CA 1.297 56.796 55.300 0.331 0.000 1.127 158 M CB -0.425 32.315 32.600 0.234 0.000 1.379 158 M HN 0.380 nan 8.290 nan 0.000 0.420 159 W N 1.922 123.299 121.300 0.129 0.000 2.354 159 W HA -0.265 4.394 4.660 -0.001 0.000 0.315 159 W C 2.408 178.984 176.519 0.095 0.000 1.206 159 W CA 2.143 59.557 57.345 0.114 0.000 1.290 159 W CB -0.370 29.190 29.460 0.166 0.000 1.152 159 W HN 0.384 nan 8.180 nan 0.000 0.489 160 T N -0.956 113.617 114.554 0.031 0.000 2.624 160 T HA -0.422 3.927 4.350 -0.001 0.000 0.268 160 T C 1.637 176.238 174.700 -0.166 0.000 1.041 160 T CA 2.069 64.102 62.100 -0.112 0.000 1.159 160 T CB -1.600 67.290 68.868 0.038 0.000 0.863 160 T HN 0.400 nan 8.240 nan 0.000 0.434 161 Y N 2.486 122.696 120.300 -0.150 0.000 2.049 161 Y HA -0.054 4.495 4.550 -0.001 0.000 0.277 161 Y C 2.584 178.296 175.900 -0.313 0.000 1.143 161 Y CA 1.638 59.617 58.100 -0.203 0.000 1.115 161 Y CB -0.771 37.580 38.460 -0.181 0.000 0.975 161 Y HN 0.214 nan 8.280 nan 0.000 0.487 162 M N 0.161 119.166 119.600 -0.992 0.000 2.108 162 M HA -0.243 4.236 4.480 -0.001 0.000 0.261 162 M C 2.413 178.248 176.300 -0.774 0.000 1.066 162 M CA 2.130 56.769 55.300 -1.101 0.000 1.107 162 M CB -0.631 31.634 32.600 -0.558 0.000 1.356 162 M HN 0.261 nan 8.290 nan 0.000 0.406 163 R N 0.909 120.903 120.500 -0.843 0.000 2.165 163 R HA -0.201 4.138 4.340 -0.001 0.000 0.254 163 R C 0.540 176.580 176.300 -0.433 0.000 1.153 163 R CA 2.039 57.570 56.100 -0.949 0.000 0.971 163 R CB -0.118 29.527 30.300 -1.092 0.000 0.878 163 R HN 0.518 nan 8.270 nan 0.000 0.449 164 S N -2.294 113.183 115.700 -0.372 0.000 2.828 164 S HA 0.501 4.970 4.470 -0.001 0.000 0.240 164 S C -0.456 174.008 174.600 -0.226 0.000 0.912 164 S CA -0.465 57.600 58.200 -0.224 0.000 1.100 164 S CB 1.228 64.334 63.200 -0.155 0.000 1.271 164 S HN 0.400 nan 8.310 nan 0.000 0.476 165 A N 2.130 124.734 122.820 -0.361 0.000 2.327 165 A HA 0.691 5.010 4.320 -0.001 0.000 0.283 165 A C 0.215 177.676 177.584 -0.205 0.000 1.127 165 A CA -0.522 51.319 52.037 -0.327 0.000 0.810 165 A CB 0.434 19.028 19.000 -0.676 0.000 1.066 165 A HN 0.656 nan 8.150 nan 0.000 0.492 166 E N 2.575 122.706 120.200 -0.114 0.000 2.263 166 E HA 0.511 4.860 4.350 -0.001 0.000 0.268 166 E C -2.721 173.845 176.600 -0.056 0.000 0.884 166 E CA -1.739 54.613 56.400 -0.080 0.000 0.766 166 E CB 0.173 29.838 29.700 -0.057 0.000 1.196 166 E HN 0.487 nan 8.360 nan 0.000 0.416 167 P HA -0.013 nan 4.420 nan 0.000 0.269 167 P C -0.470 176.765 177.300 -0.107 0.000 1.211 167 P CA -0.277 62.780 63.100 -0.072 0.000 0.781 167 P CB 0.380 32.036 31.700 -0.073 0.000 0.877 168 S N -0.062 115.584 115.700 -0.090 0.000 2.516 168 S HA 0.077 4.546 4.470 -0.001 0.000 0.282 168 S C 1.068 175.554 174.600 -0.189 0.000 1.286 168 S CA -0.359 57.770 58.200 -0.119 0.000 1.066 168 S CB 0.368 63.591 63.200 0.037 0.000 0.884 168 S HN 0.373 nan 8.310 nan 0.000 0.491 169 V N 0.435 120.106 119.914 -0.405 0.000 3.141 169 V HA 0.182 4.301 4.120 -0.001 0.000 0.265 169 V C 0.443 176.411 176.094 -0.210 0.000 1.126 169 V CA 0.225 62.341 62.300 -0.305 0.000 1.141 169 V CB -1.619 29.921 31.823 -0.473 0.000 0.743 169 V HN 0.666 nan 8.190 nan 0.000 0.492 170 F N 1.359 121.355 119.950 0.076 0.000 2.378 170 F HA 0.625 5.152 4.527 -0.001 0.000 0.319 170 F C 0.380 176.230 175.800 0.082 0.000 1.155 170 F CA -0.660 57.417 58.000 0.128 0.000 1.157 170 F CB 1.076 40.142 39.000 0.110 0.000 1.252 170 F HN 0.026 nan 8.300 nan 0.000 0.550 171 V N -0.167 119.945 119.914 0.330 0.000 2.876 171 V HA 0.545 4.665 4.120 -0.001 0.000 0.312 171 V C 0.527 176.722 176.094 0.168 0.000 1.085 171 V CA -1.106 61.292 62.300 0.164 0.000 0.945 171 V CB 1.854 33.712 31.823 0.058 0.000 1.017 171 V HN 0.852 nan 8.190 nan 0.000 0.428 172 R N 1.775 122.339 120.500 0.107 0.000 2.073 172 R HA 0.038 4.377 4.340 -0.001 0.000 0.229 172 R C 0.995 177.356 176.300 0.102 0.000 1.120 172 R CA 1.801 57.958 56.100 0.094 0.000 0.967 172 R CB -0.021 30.317 30.300 0.063 0.000 0.862 172 R HN 1.006 nan 8.270 nan 0.000 0.436 173 T N -3.956 110.658 114.554 0.100 0.000 2.942 173 T HA 0.117 4.466 4.350 -0.001 0.000 0.289 173 T C 0.812 175.606 174.700 0.156 0.000 1.044 173 T CA -0.343 61.825 62.100 0.113 0.000 1.023 173 T CB 1.731 70.651 68.868 0.087 0.000 1.123 173 T HN 0.028 nan 8.240 nan 0.000 0.512 174 T N -0.411 114.250 114.554 0.179 0.000 2.995 174 T HA 0.111 4.460 4.350 -0.001 0.000 0.269 174 T C 1.919 176.762 174.700 0.239 0.000 1.091 174 T CA 1.282 63.533 62.100 0.252 0.000 1.128 174 T CB -0.868 68.132 68.868 0.220 0.000 0.891 174 T HN 0.782 nan 8.240 nan 0.000 0.492 175 A N 0.591 123.506 122.820 0.158 0.000 2.030 175 A HA 0.197 4.516 4.320 -0.001 0.000 0.215 175 A C 2.135 179.767 177.584 0.080 0.000 1.164 175 A CA 1.219 53.333 52.037 0.129 0.000 0.697 175 A CB -0.536 18.526 19.000 0.104 0.000 0.827 175 A HN 0.687 nan 8.150 nan 0.000 0.457 176 E N 0.164 120.397 120.200 0.055 0.000 2.118 176 E HA -0.152 4.197 4.350 -0.001 0.000 0.195 176 E C 1.962 178.518 176.600 -0.073 0.000 0.992 176 E CA 1.261 57.661 56.400 0.000 0.000 0.804 176 E CB -0.411 29.294 29.700 0.007 0.000 0.741 176 E HN 0.482 nan 8.360 nan 0.000 0.458 177 G N 0.638 109.349 108.800 -0.148 0.000 2.433 177 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.216 177 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.216 177 G C 1.670 176.407 174.900 -0.272 0.000 1.186 177 G CA 1.005 45.779 45.100 -0.544 0.000 0.779 177 G HN 0.246 nan 8.290 nan 0.000 0.543 178 V N 1.732 121.639 119.914 -0.012 0.000 2.380 178 V HA -0.190 3.929 4.120 -0.001 0.000 0.251 178 V C 3.310 179.453 176.094 0.082 0.000 1.063 178 V CA 2.036 64.417 62.300 0.134 0.000 1.055 178 V CB -0.921 31.009 31.823 0.179 0.000 0.657 178 V HN 0.503 nan 8.190 nan 0.000 0.455 179 A N 0.014 122.853 122.820 0.033 0.000 1.877 179 A HA -0.263 4.056 4.320 -0.001 0.000 0.216 179 A C 2.425 180.006 177.584 -0.004 0.000 1.186 179 A CA 2.062 54.108 52.037 0.015 0.000 0.620 179 A CB -0.594 18.403 19.000 -0.004 0.000 0.822 179 A HN 0.480 nan 8.150 nan 0.000 0.443 180 R N -0.350 120.113 120.500 -0.062 0.000 2.091 180 R HA -0.126 4.214 4.340 -0.001 0.000 0.238 180 R C 1.990 178.322 176.300 0.053 0.000 1.136 180 R CA 1.815 57.824 56.100 -0.151 0.000 0.959 180 R CB -0.565 29.406 30.300 -0.548 0.000 0.856 180 R HN 0.305 nan 8.270 nan 0.000 0.437 181 V N 1.350 121.421 119.914 0.262 0.000 2.220 181 V HA -0.368 3.751 4.120 -0.001 0.000 0.250 181 V C 2.527 178.718 176.094 0.161 0.000 1.056 181 V CA 2.446 64.928 62.300 0.303 0.000 1.016 181 V CB -0.589 31.375 31.823 0.233 0.000 0.639 181 V HN 0.469 nan 8.190 nan 0.000 0.446 182 R N 0.133 120.697 120.500 0.107 0.000 2.082 182 R HA -0.204 4.136 4.340 -0.001 0.000 0.234 182 R C 2.298 178.629 176.300 0.051 0.000 1.136 182 R CA 1.768 57.911 56.100 0.072 0.000 0.935 182 R CB -0.501 29.833 30.300 0.057 0.000 0.842 182 R HN 0.387 nan 8.270 nan 0.000 0.430 183 K N 0.563 120.982 120.400 0.031 0.000 2.362 183 K HA 0.026 4.345 4.320 -0.001 0.000 0.200 183 K C 1.736 178.342 176.600 0.009 0.000 1.046 183 K CA 0.785 57.079 56.287 0.011 0.000 0.952 183 K CB 0.057 32.552 32.500 -0.010 0.000 0.753 183 K HN -0.030 nan 8.250 nan 0.000 0.466 184 S N 0.823 116.537 115.700 0.024 0.000 2.660 184 S HA 0.009 4.478 4.470 -0.001 0.000 0.228 184 S C 0.103 174.734 174.600 0.052 0.000 0.966 184 S CA 0.245 58.464 58.200 0.032 0.000 0.940 184 S CB -0.297 62.950 63.200 0.078 0.000 0.773 184 S HN 0.278 nan 8.310 nan 0.000 0.535 185 K N -0.820 119.608 120.400 0.047 0.000 3.185 185 K HA -0.269 4.051 4.320 -0.001 0.000 0.298 185 K C 0.862 177.495 176.600 0.054 0.000 1.178 185 K CA 0.558 56.871 56.287 0.044 0.000 0.882 185 K CB -1.807 30.711 32.500 0.029 0.000 1.218 185 K HN 0.587 nan 8.250 nan 0.000 0.454 186 G N -0.045 108.802 108.800 0.078 0.000 2.260 186 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.179 186 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.179 186 G C 0.203 175.161 174.900 0.097 0.000 1.002 186 G CA 0.097 45.245 45.100 0.080 0.000 0.677 186 G HN 0.223 nan 8.290 nan 0.000 0.486 187 K N -0.253 120.215 120.400 0.113 0.000 2.577 187 K HA 0.437 4.757 4.320 -0.001 0.000 0.210 187 K C -0.634 176.109 176.600 0.238 0.000 1.048 187 K CA -0.203 56.161 56.287 0.128 0.000 1.188 187 K CB 0.379 32.931 32.500 0.086 0.000 0.910 187 K HN 0.361 nan 8.250 nan 0.000 0.483 188 Y N 0.172 120.515 120.300 0.070 0.000 2.348 188 Y HA 0.367 4.916 4.550 -0.001 0.000 0.321 188 Y C -1.807 174.174 175.900 0.135 0.000 1.163 188 Y CA -1.204 56.955 58.100 0.097 0.000 1.070 188 Y CB 1.349 39.839 38.460 0.050 0.000 1.250 188 Y HN 0.006 nan 8.280 nan 0.000 0.425 189 A N 5.955 128.590 122.820 -0.309 0.000 2.342 189 A HA 0.624 4.943 4.320 -0.001 0.000 0.323 189 A C -2.210 175.184 177.584 -0.317 0.000 1.125 189 A CA -0.618 51.306 52.037 -0.188 0.000 0.785 189 A CB 0.786 19.754 19.000 -0.053 0.000 1.221 189 A HN 0.826 nan 8.150 nan 0.000 0.463 190 Y N 1.858 122.006 120.300 -0.254 0.000 2.387 190 Y HA 0.574 5.123 4.550 -0.001 0.000 0.336 190 Y C -1.157 174.742 175.900 -0.001 0.000 1.067 190 Y CA -1.215 56.807 58.100 -0.130 0.000 1.114 190 Y CB 1.413 39.887 38.460 0.023 0.000 1.208 190 Y HN 0.516 nan 8.280 nan 0.000 0.458 191 L N 7.087 128.226 121.223 -0.140 0.000 2.276 191 L HA 0.400 4.740 4.340 -0.001 0.000 0.286 191 L C -1.262 175.362 176.870 -0.409 0.000 1.024 191 L CA -0.462 54.286 54.840 -0.152 0.000 0.826 191 L CB 0.966 43.080 42.059 0.091 0.000 1.211 191 L HN 0.419 nan 8.230 nan 0.000 0.422 192 L N -0.364 120.672 121.223 -0.312 0.000 2.409 192 L HA 0.682 5.021 4.340 -0.001 0.000 0.255 192 L C -0.171 176.625 176.870 -0.123 0.000 1.027 192 L CA -1.219 53.458 54.840 -0.272 0.000 0.834 192 L CB 0.589 42.470 42.059 -0.297 0.000 1.426 192 L HN 0.216 nan 8.230 nan 0.000 0.411 193 E N 0.509 120.655 120.200 -0.089 0.000 2.568 193 E HA -0.040 4.309 4.350 -0.001 0.000 0.262 193 E C 1.104 177.688 176.600 -0.028 0.000 0.961 193 E CA 0.829 57.184 56.400 -0.075 0.000 0.945 193 E CB 0.709 30.386 29.700 -0.037 0.000 0.924 193 E HN 0.852 nan 8.360 nan 0.000 0.467 194 S N 2.035 117.697 115.700 -0.064 0.000 2.387 194 S HA -0.244 4.225 4.470 -0.001 0.000 0.230 194 S C 1.778 176.402 174.600 0.041 0.000 1.035 194 S CA 2.040 60.221 58.200 -0.031 0.000 1.014 194 S CB -0.613 62.535 63.200 -0.087 0.000 0.836 194 S HN 0.643 nan 8.310 nan 0.000 0.466 195 T N -0.052 114.546 114.554 0.072 0.000 2.708 195 T HA -0.078 4.271 4.350 -0.001 0.000 0.266 195 T C 1.763 176.711 174.700 0.413 0.000 1.037 195 T CA 1.481 63.724 62.100 0.239 0.000 1.146 195 T CB -0.636 68.462 68.868 0.383 0.000 0.865 195 T HN 0.371 nan 8.240 nan 0.000 0.435 196 M N 2.361 122.150 119.600 0.316 0.000 2.065 196 M HA -0.044 4.436 4.480 -0.001 0.000 0.259 196 M C 2.102 178.582 176.300 0.299 0.000 1.069 196 M CA 1.619 57.106 55.300 0.311 0.000 1.110 196 M CB -0.965 31.769 32.600 0.224 0.000 1.328 196 M HN 0.174 nan 8.290 nan 0.000 0.405 197 N N 0.347 119.173 118.700 0.209 0.000 2.061 197 N HA -0.211 4.529 4.740 -0.001 0.000 0.193 197 N C 1.540 177.174 175.510 0.207 0.000 1.030 197 N CA 2.145 55.299 53.050 0.173 0.000 0.856 197 N CB -0.270 38.281 38.487 0.107 0.000 1.023 197 N HN 0.579 nan 8.380 nan 0.000 0.424 198 E N -1.165 119.185 120.200 0.250 0.000 2.038 198 E HA -0.242 4.107 4.350 -0.001 0.000 0.195 198 E C 1.740 178.579 176.600 0.398 0.000 1.000 198 E CA 1.201 57.777 56.400 0.294 0.000 0.803 198 E CB -0.329 29.512 29.700 0.235 0.000 0.750 198 E HN 0.428 nan 8.360 nan 0.000 0.448 199 Y N 1.808 122.328 120.300 0.367 0.000 2.014 199 Y HA -0.295 4.254 4.550 -0.001 0.000 0.270 199 Y C 2.195 178.113 175.900 0.030 0.000 1.145 199 Y CA 1.468 59.591 58.100 0.039 0.000 1.106 199 Y CB -0.514 37.858 38.460 -0.147 0.000 0.968 199 Y HN -0.014 nan 8.280 nan 0.000 0.484 200 I N 0.965 121.563 120.570 0.047 0.000 2.229 200 I HA -0.364 3.806 4.170 -0.001 0.000 0.250 200 I C 2.436 178.525 176.117 -0.046 0.000 1.096 200 I CA 2.159 63.433 61.300 -0.043 0.000 1.358 200 I CB -1.340 36.720 38.000 0.100 0.000 1.047 200 I HN 0.502 nan 8.210 nan 0.000 0.422 201 E N 0.295 120.515 120.200 0.033 0.000 2.409 201 E HA -0.195 4.155 4.350 -0.001 0.000 0.198 201 E C 1.044 177.655 176.600 0.018 0.000 1.024 201 E CA 0.639 57.068 56.400 0.048 0.000 0.861 201 E CB 0.274 30.035 29.700 0.101 0.000 0.788 201 E HN 0.471 nan 8.360 nan 0.000 0.521 202 Q N 0.470 120.238 119.800 -0.054 0.000 2.189 202 Q HA 0.168 4.507 4.340 -0.001 0.000 0.221 202 Q C -0.265 175.631 176.000 -0.173 0.000 0.848 202 Q CA -0.014 55.748 55.803 -0.069 0.000 1.007 202 Q CB 0.722 29.427 28.738 -0.055 0.000 1.116 202 Q HN 0.007 nan 8.270 nan 0.000 0.481 203 R N 0.464 120.843 120.500 -0.201 0.000 2.782 203 R HA 0.393 4.732 4.340 -0.001 0.000 0.258 203 R C 0.798 177.042 176.300 -0.093 0.000 1.055 203 R CA -0.871 55.104 56.100 -0.209 0.000 1.065 203 R CB 0.746 30.879 30.300 -0.279 0.000 1.172 203 R HN -0.122 nan 8.270 nan 0.000 0.510 204 K N 1.234 121.594 120.400 -0.068 0.000 2.174 204 K HA -0.051 4.268 4.320 -0.001 0.000 0.247 204 K C -1.817 174.774 176.600 -0.015 0.000 1.056 204 K CA -0.534 55.736 56.287 -0.029 0.000 0.799 204 K CB -0.346 32.144 32.500 -0.017 0.000 1.066 204 K HN 0.357 nan 8.250 nan 0.000 0.530 205 P HA -0.183 nan 4.420 nan 0.000 0.014 205 P C -0.720 176.586 177.300 0.011 0.000 0.585 205 P CA 0.551 63.655 63.100 0.008 0.000 1.035 205 P CB -1.439 30.268 31.700 0.011 0.000 1.909 206 c N 0.452 119.057 118.600 0.007 0.000 3.353 206 c HA -0.014 4.555 4.570 -0.001 0.000 0.427 206 c C 1.646 175.751 174.090 0.025 0.000 1.122 206 c CA 0.426 56.763 56.329 0.013 0.000 1.119 206 c CB -1.812 40.707 42.510 0.014 0.000 1.688 206 c HN 0.472 nan 8.230 nan 0.000 0.601 207 D N -0.087 120.331 120.400 0.030 0.000 2.513 207 D HA 0.028 4.667 4.640 -0.001 0.000 0.222 207 D C 0.429 176.759 176.300 0.049 0.000 1.210 207 D CA 0.098 54.120 54.000 0.038 0.000 0.825 207 D CB 0.165 40.987 40.800 0.037 0.000 1.037 207 D HN 0.564 nan 8.370 nan 0.000 0.506 208 T N -1.648 112.938 114.554 0.053 0.000 2.907 208 T HA 0.756 5.105 4.350 -0.001 0.000 0.290 208 T C -0.010 174.730 174.700 0.067 0.000 1.066 208 T CA -0.942 61.199 62.100 0.068 0.000 1.012 208 T CB 2.396 71.314 68.868 0.084 0.000 1.184 208 T HN 0.256 nan 8.240 nan 0.000 0.522 209 M N -0.661 118.983 119.600 0.073 0.000 2.605 209 M HA 0.557 5.036 4.480 -0.001 0.000 0.281 209 M C -1.598 174.745 176.300 0.071 0.000 1.166 209 M CA -1.059 54.284 55.300 0.073 0.000 0.875 209 M CB 2.159 34.795 32.600 0.061 0.000 1.732 209 M HN 0.649 nan 8.290 nan 0.000 0.504 210 K N 1.673 122.118 120.400 0.075 0.000 2.249 210 K HA 0.646 4.966 4.320 -0.001 0.000 0.280 210 K C -1.596 175.032 176.600 0.047 0.000 1.033 210 K CA -0.514 55.811 56.287 0.063 0.000 0.946 210 K CB 1.521 34.062 32.500 0.068 0.000 1.005 210 K HN 0.600 nan 8.250 nan 0.000 0.469 211 V N 3.782 123.717 119.914 0.035 0.000 2.876 211 V HA 0.749 4.868 4.120 -0.001 0.000 0.312 211 V C -0.283 175.824 176.094 0.021 0.000 1.085 211 V CA 0.751 63.067 62.300 0.026 0.000 0.945 211 V CB 1.214 33.051 31.823 0.022 0.000 1.017 211 V HN 1.139 nan 8.190 nan 0.000 0.428 212 G N 3.889 112.700 108.800 0.018 0.000 2.741 212 G HA2 0.246 4.205 3.960 -0.001 0.000 0.222 212 G HA3 0.246 4.205 3.960 -0.001 0.000 0.222 212 G C 0.182 175.092 174.900 0.017 0.000 1.364 212 G CA -0.088 45.024 45.100 0.020 0.000 0.866 212 G HN 1.907 nan 8.290 nan 0.000 0.555 213 G N -0.663 108.151 108.800 0.022 0.000 2.461 213 G HA2 0.574 4.533 3.960 -0.001 0.000 0.329 213 G HA3 0.574 4.533 3.960 -0.001 0.000 0.329 213 G C -0.110 174.797 174.900 0.012 0.000 1.170 213 G CA -0.332 44.775 45.100 0.011 0.000 0.935 213 G HN 0.817 nan 8.290 nan 0.000 0.492 214 N N -0.002 118.685 118.700 -0.022 0.000 2.492 214 N HA 0.042 4.781 4.740 -0.001 0.000 0.262 214 N C 1.253 176.743 175.510 -0.032 0.000 1.202 214 N CA -0.214 52.802 53.050 -0.056 0.000 0.926 214 N CB 1.515 39.937 38.487 -0.108 0.000 1.078 214 N HN 0.322 nan 8.380 nan 0.000 0.454 215 L N 0.319 121.504 121.223 -0.064 0.000 2.599 215 L HA 0.059 4.398 4.340 -0.001 0.000 0.230 215 L C 0.292 177.059 176.870 -0.171 0.000 1.141 215 L CA 0.344 55.183 54.840 -0.003 0.000 0.877 215 L CB -0.604 41.411 42.059 -0.073 0.000 1.009 215 L HN 0.628 nan 8.230 nan 0.000 0.447 216 D N -2.730 117.506 120.400 -0.274 0.000 2.809 216 D HA 0.189 4.829 4.640 -0.001 0.000 0.336 216 D C -1.040 175.101 176.300 -0.264 0.000 1.367 216 D CA -0.537 53.272 54.000 -0.318 0.000 0.815 216 D CB 1.124 41.532 40.800 -0.654 0.000 1.381 216 D HN -0.247 nan 8.370 nan 0.000 0.471 217 S N -0.656 114.896 115.700 -0.247 0.000 2.647 217 S HA 0.663 5.132 4.470 -0.001 0.000 0.300 217 S C -0.507 173.941 174.600 -0.254 0.000 1.129 217 S CA -0.897 57.166 58.200 -0.227 0.000 1.029 217 S CB 1.761 64.860 63.200 -0.168 0.000 1.007 217 S HN 0.463 nan 8.310 nan 0.000 0.484 218 K N 0.908 121.128 120.400 -0.299 0.000 2.047 218 K HA 0.930 5.249 4.320 -0.001 0.000 0.244 218 K C -0.335 176.030 176.600 -0.392 0.000 1.048 218 K CA -1.360 54.730 56.287 -0.328 0.000 0.871 218 K CB 1.485 33.775 32.500 -0.350 0.000 1.445 218 K HN 0.706 nan 8.250 nan 0.000 0.514 219 G N 0.067 108.586 108.800 -0.469 0.000 2.596 219 G HA2 0.398 4.357 3.960 -0.001 0.000 0.296 219 G HA3 0.398 4.357 3.960 -0.001 0.000 0.296 219 G C -2.088 172.471 174.900 -0.568 0.000 1.513 219 G CA -0.693 44.067 45.100 -0.566 0.000 0.851 219 G HN 0.228 nan 8.290 nan 0.000 0.548 220 Y N 0.136 120.034 120.300 -0.669 0.000 2.310 220 Y HA 0.735 5.285 4.550 -0.001 0.000 0.326 220 Y C 0.996 176.263 175.900 -1.054 0.000 1.151 220 Y CA -0.538 57.059 58.100 -0.838 0.000 1.195 220 Y CB 2.038 39.932 38.460 -0.943 0.000 1.210 220 Y HN 0.785 nan 8.280 nan 0.000 0.483 221 G N 1.860 110.547 108.800 -0.189 0.000 2.642 221 G HA2 0.639 4.598 3.960 -0.001 0.000 0.293 221 G HA3 0.639 4.598 3.960 -0.001 0.000 0.293 221 G C -1.476 173.838 174.900 0.690 0.000 1.341 221 G CA -0.996 44.254 45.100 0.250 0.000 0.916 221 G HN 0.540 nan 8.290 nan 0.000 0.474 222 I N 1.295 122.218 120.570 0.588 0.000 2.371 222 I HA 0.446 4.616 4.170 -0.001 0.000 0.290 222 I C 0.753 177.001 176.117 0.217 0.000 1.028 222 I CA -0.411 61.093 61.300 0.340 0.000 1.345 222 I CB 1.566 39.675 38.000 0.180 0.000 1.407 222 I HN 0.512 nan 8.210 nan 0.000 0.501 223 A N 4.976 127.835 122.820 0.065 0.000 2.312 223 A HA 0.800 5.119 4.320 -0.001 0.000 0.326 223 A C -0.063 177.421 177.584 -0.167 0.000 1.172 223 A CA -0.366 51.558 52.037 -0.188 0.000 0.821 223 A CB 0.906 19.700 19.000 -0.343 0.000 1.166 223 A HN 0.740 nan 8.150 nan 0.000 0.493 224 T N 0.102 114.529 114.554 -0.212 0.000 2.909 224 T HA 0.703 5.053 4.350 -0.001 0.000 0.299 224 T C -3.211 171.365 174.700 -0.207 0.000 1.073 224 T CA -2.021 59.975 62.100 -0.173 0.000 0.999 224 T CB 1.558 70.353 68.868 -0.121 0.000 1.098 224 T HN 0.297 nan 8.240 nan 0.000 0.477 225 P HA 0.139 nan 4.420 nan 0.000 0.267 225 P C -0.254 176.948 177.300 -0.163 0.000 1.200 225 P CA -0.345 62.641 63.100 -0.189 0.000 0.772 225 P CB 0.377 31.986 31.700 -0.152 0.000 0.855 226 K N 2.086 122.385 120.400 -0.169 0.000 2.447 226 K HA 0.201 4.520 4.320 -0.001 0.000 0.281 226 K C 1.281 177.823 176.600 -0.096 0.000 1.031 226 K CA 1.150 57.359 56.287 -0.130 0.000 1.019 226 K CB -0.387 32.039 32.500 -0.124 0.000 0.918 226 K HN 0.873 nan 8.250 nan 0.000 0.476 227 G N 1.770 110.523 108.800 -0.078 0.000 2.175 227 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.244 227 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.244 227 G C 0.240 175.103 174.900 -0.061 0.000 0.982 227 G CA 0.312 45.377 45.100 -0.060 0.000 0.641 227 G HN 0.605 nan 8.290 nan 0.000 0.527 228 S N 0.504 116.158 115.700 -0.076 0.000 2.558 228 S HA 0.434 4.903 4.470 -0.001 0.000 0.288 228 S C 1.810 176.372 174.600 -0.063 0.000 1.318 228 S CA 0.974 59.126 58.200 -0.080 0.000 1.056 228 S CB 0.765 63.905 63.200 -0.099 0.000 0.853 228 S HN 1.475 nan 8.310 nan 0.000 0.505 229 S N 4.573 120.235 115.700 -0.064 0.000 2.593 229 S HA 0.155 4.624 4.470 -0.001 0.000 0.217 229 S C 1.298 175.871 174.600 -0.045 0.000 0.966 229 S CA -0.098 58.074 58.200 -0.047 0.000 0.914 229 S CB -0.291 62.883 63.200 -0.043 0.000 0.776 229 S HN 0.723 nan 8.310 nan 0.000 0.523 230 L N 0.681 121.863 121.223 -0.067 0.000 2.513 230 L HA 0.281 4.620 4.340 -0.001 0.000 0.222 230 L C 2.683 179.541 176.870 -0.020 0.000 1.096 230 L CA 0.456 55.262 54.840 -0.057 0.000 0.857 230 L CB -1.051 40.929 42.059 -0.132 0.000 1.026 230 L HN 0.468 nan 8.230 nan 0.000 0.469 231 G N 1.407 110.187 108.800 -0.034 0.000 2.672 231 G HA2 -0.439 3.520 3.960 -0.001 0.000 0.218 231 G HA3 -0.439 3.520 3.960 -0.001 0.000 0.218 231 G C 1.249 176.151 174.900 0.004 0.000 1.238 231 G CA 1.683 46.770 45.100 -0.021 0.000 0.791 231 G HN 0.390 nan 8.290 nan 0.000 0.606 232 N N 0.951 119.654 118.700 0.004 0.000 2.069 232 N HA -0.025 4.715 4.740 -0.001 0.000 0.191 232 N C 2.407 177.933 175.510 0.025 0.000 1.031 232 N CA 2.076 55.134 53.050 0.013 0.000 0.852 232 N CB -0.419 38.074 38.487 0.009 0.000 1.018 232 N HN 0.335 nan 8.380 nan 0.000 0.423 233 A N -0.132 122.710 122.820 0.036 0.000 1.877 233 A HA -0.080 4.240 4.320 -0.001 0.000 0.216 233 A C 2.429 180.049 177.584 0.061 0.000 1.186 233 A CA 1.640 53.710 52.037 0.055 0.000 0.620 233 A CB -0.952 18.098 19.000 0.084 0.000 0.822 233 A HN 0.192 nan 8.150 nan 0.000 0.443 234 V N 0.833 120.787 119.914 0.067 0.000 2.261 234 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 234 V C 2.467 178.595 176.094 0.056 0.000 1.047 234 V CA 2.441 64.784 62.300 0.070 0.000 1.015 234 V CB -1.153 30.710 31.823 0.065 0.000 0.642 234 V HN 0.773 nan 8.190 nan 0.000 0.446 235 N N 0.230 118.961 118.700 0.052 0.000 2.094 235 N HA -0.194 4.545 4.740 -0.001 0.000 0.191 235 N C 1.637 177.167 175.510 0.035 0.000 1.023 235 N CA 1.807 54.889 53.050 0.053 0.000 0.857 235 N CB -0.346 38.168 38.487 0.044 0.000 1.013 235 N HN 0.472 nan 8.380 nan 0.000 0.426 236 L N -0.551 120.684 121.223 0.021 0.000 2.141 236 L HA -0.053 4.286 4.340 -0.001 0.000 0.209 236 L C 2.440 179.293 176.870 -0.027 0.000 1.094 236 L CA 1.043 55.883 54.840 0.001 0.000 0.763 236 L CB -0.595 41.466 42.059 0.003 0.000 0.908 236 L HN 0.255 nan 8.230 nan 0.000 0.437 237 A N -0.121 122.687 122.820 -0.020 0.000 1.898 237 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 237 A C 2.318 179.864 177.584 -0.063 0.000 1.181 237 A CA 1.672 53.668 52.037 -0.069 0.000 0.620 237 A CB -0.765 18.231 19.000 -0.006 0.000 0.819 237 A HN 0.183 nan 8.150 nan 0.000 0.442 238 V N 0.232 120.151 119.914 0.008 0.000 2.407 238 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 238 V C 2.545 178.655 176.094 0.028 0.000 1.055 238 V CA 1.872 64.202 62.300 0.050 0.000 1.049 238 V CB -0.850 31.047 31.823 0.124 0.000 0.662 238 V HN 0.553 nan 8.190 nan 0.000 0.455 239 L N -0.285 120.943 121.223 0.007 0.000 2.046 239 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 239 L C 2.608 179.459 176.870 -0.032 0.000 1.077 239 L CA 1.976 56.814 54.840 -0.004 0.000 0.747 239 L CB -0.569 41.486 42.059 -0.007 0.000 0.896 239 L HN 0.298 nan 8.230 nan 0.000 0.432 240 K N 0.475 120.826 120.400 -0.081 0.000 2.057 240 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 240 K C 2.156 178.684 176.600 -0.119 0.000 1.050 240 K CA 1.054 57.265 56.287 -0.127 0.000 0.935 240 K CB -0.032 32.322 32.500 -0.245 0.000 0.715 240 K HN 0.190 nan 8.250 nan 0.000 0.439 241 L N 0.915 122.064 121.223 -0.124 0.000 2.079 241 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 241 L C 2.281 179.156 176.870 0.008 0.000 1.081 241 L CA 1.347 56.157 54.840 -0.051 0.000 0.752 241 L CB -0.585 41.460 42.059 -0.023 0.000 0.896 241 L HN 0.324 nan 8.230 nan 0.000 0.433 242 N N 0.273 118.984 118.700 0.019 0.000 2.270 242 N HA -0.176 4.563 4.740 -0.001 0.000 0.181 242 N C 1.682 177.204 175.510 0.020 0.000 1.016 242 N CA 1.104 54.177 53.050 0.039 0.000 0.870 242 N CB 0.101 38.615 38.487 0.044 0.000 0.979 242 N HN 0.288 nan 8.380 nan 0.000 0.431 243 E N -0.697 119.503 120.200 0.001 0.000 2.427 243 E HA -0.040 4.309 4.350 -0.001 0.000 0.196 243 E C 0.965 177.567 176.600 0.004 0.000 1.028 243 E CA 0.501 56.900 56.400 -0.001 0.000 0.864 243 E CB 0.138 29.831 29.700 -0.012 0.000 0.813 243 E HN 0.597 nan 8.360 nan 0.000 0.514 244 Q N -1.262 118.543 119.800 0.007 0.000 2.247 244 Q HA 0.190 4.529 4.340 -0.001 0.000 0.211 244 Q C 1.069 177.089 176.000 0.032 0.000 0.861 244 Q CA 0.378 56.193 55.803 0.020 0.000 0.949 244 Q CB 1.524 30.278 28.738 0.027 0.000 1.115 244 Q HN 0.303 nan 8.270 nan 0.000 0.507 245 G N 1.089 109.910 108.800 0.036 0.000 2.241 245 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.244 245 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.244 245 G C 0.813 175.755 174.900 0.069 0.000 0.998 245 G CA 0.324 45.454 45.100 0.050 0.000 0.621 245 G HN 0.298 nan 8.290 nan 0.000 0.519 246 L N 0.416 121.677 121.223 0.064 0.000 2.103 246 L HA -0.174 4.166 4.340 -0.001 0.000 0.215 246 L C 3.009 179.936 176.870 0.094 0.000 1.080 246 L CA 2.217 57.099 54.840 0.071 0.000 0.764 246 L CB -0.359 41.736 42.059 0.059 0.000 0.890 246 L HN 0.504 nan 8.230 nan 0.000 0.435 247 L N -1.258 120.037 121.223 0.119 0.000 1.973 247 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 247 L C 2.246 179.281 176.870 0.275 0.000 1.073 247 L CA 1.316 56.283 54.840 0.212 0.000 0.746 247 L CB -0.884 41.318 42.059 0.238 0.000 0.891 247 L HN 0.196 nan 8.230 nan 0.000 0.433 248 D N 0.342 120.854 120.400 0.186 0.000 2.116 248 D HA -0.231 4.409 4.640 -0.001 0.000 0.193 248 D C 1.993 178.408 176.300 0.191 0.000 0.998 248 D CA 1.364 55.460 54.000 0.160 0.000 0.836 248 D CB -0.189 40.667 40.800 0.094 0.000 0.951 248 D HN 0.106 nan 8.370 nan 0.000 0.449 249 K N 0.657 121.152 120.400 0.158 0.000 2.052 249 K HA -0.164 4.155 4.320 -0.001 0.000 0.215 249 K C 2.028 178.755 176.600 0.211 0.000 1.053 249 K CA 1.225 57.600 56.287 0.147 0.000 0.934 249 K CB -0.502 32.062 32.500 0.107 0.000 0.717 249 K HN 0.172 nan 8.250 nan 0.000 0.450 250 L N 0.147 121.537 121.223 0.279 0.000 2.044 250 L HA -0.116 4.223 4.340 -0.001 0.000 0.205 250 L C 2.688 180.002 176.870 0.741 0.000 1.075 250 L CA 1.165 56.269 54.840 0.440 0.000 0.747 250 L CB -0.629 41.575 42.059 0.241 0.000 0.903 250 L HN 0.211 nan 8.230 nan 0.000 0.435 251 K N 0.915 121.744 120.400 0.715 0.000 2.103 251 K HA -0.236 4.084 4.320 -0.001 0.000 0.207 251 K C 1.786 178.660 176.600 0.458 0.000 1.048 251 K CA 1.873 58.427 56.287 0.445 0.000 0.930 251 K CB -0.331 32.158 32.500 -0.019 0.000 0.716 251 K HN 0.244 nan 8.250 nan 0.000 0.444 252 N N 1.089 120.026 118.700 0.396 0.000 2.216 252 N HA -0.133 4.606 4.740 -0.001 0.000 0.183 252 N C 1.727 177.485 175.510 0.414 0.000 1.017 252 N CA 1.406 54.742 53.050 0.478 0.000 0.861 252 N CB -0.004 38.669 38.487 0.309 0.000 0.986 252 N HN 0.199 nan 8.380 nan 0.000 0.428 253 K N -0.599 119.979 120.400 0.297 0.000 1.985 253 K HA -0.145 4.174 4.320 -0.001 0.000 0.210 253 K C 1.431 178.004 176.600 -0.045 0.000 1.047 253 K CA 1.680 58.006 56.287 0.066 0.000 0.932 253 K CB -0.363 32.101 32.500 -0.060 0.000 0.716 253 K HN 0.264 nan 8.250 nan 0.000 0.439 254 W N -0.622 120.856 121.300 0.297 0.000 2.678 254 W HA -0.015 4.644 4.660 -0.001 0.000 0.256 254 W C 1.850 178.354 176.519 -0.024 0.000 1.280 254 W CA -0.173 57.239 57.345 0.111 0.000 1.345 254 W CB 0.011 29.470 29.460 -0.001 0.000 1.118 254 W HN 0.268 nan 8.180 nan 0.000 0.629 255 W N -2.303 119.006 121.300 0.015 0.000 2.640 255 W HA -0.024 4.635 4.660 -0.001 0.000 0.271 255 W C 1.264 177.458 176.519 -0.542 0.000 1.218 255 W CA 0.792 57.964 57.345 -0.289 0.000 1.382 255 W CB -0.521 28.579 29.460 -0.599 0.000 1.067 255 W HN -0.032 nan 8.180 nan 0.000 0.590 256 Y N 0.203 120.679 120.300 0.294 0.000 2.447 256 Y HA 0.006 4.556 4.550 0.000 0.000 0.286 256 Y C 2.125 178.064 175.900 0.066 0.000 1.153 256 Y CA 0.380 58.570 58.100 0.151 0.000 1.241 256 Y CB -1.140 37.399 38.460 0.131 0.000 1.284 256 Y HN -0.305 nan 8.280 nan 0.000 0.520 257 D N 0.688 121.189 120.400 0.169 0.000 2.106 257 D HA -0.153 4.486 4.640 -0.001 0.000 0.191 257 D C 1.663 177.959 176.300 -0.007 0.000 0.997 257 D CA 1.497 55.524 54.000 0.045 0.000 0.834 257 D CB -0.160 40.617 40.800 -0.039 0.000 0.956 257 D HN 0.120 nan 8.370 nan 0.000 0.448 258 K N 0.724 121.092 120.400 -0.052 0.000 2.486 258 K HA 0.110 4.429 4.320 -0.001 0.000 0.194 258 K C 1.151 177.748 176.600 -0.006 0.000 1.033 258 K CA 0.022 56.278 56.287 -0.051 0.000 1.004 258 K CB -0.451 32.010 32.500 -0.066 0.000 0.798 258 K HN 0.089 nan 8.250 nan 0.000 0.495 259 G N 1.272 110.079 108.800 0.011 0.000 2.554 259 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.238 259 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.238 259 G C 0.112 175.012 174.900 -0.001 0.000 1.259 259 G CA -0.301 44.795 45.100 -0.007 0.000 0.843 259 G HN 0.199 nan 8.290 nan 0.000 0.582 260 E N -0.511 119.674 120.200 -0.025 0.000 2.498 260 E HA 0.142 4.491 4.350 -0.001 0.000 0.203 260 E C 0.250 176.852 176.600 0.003 0.000 1.013 260 E CA -0.331 56.062 56.400 -0.013 0.000 0.927 260 E CB 0.461 30.142 29.700 -0.031 0.000 1.012 260 E HN 0.408 nan 8.360 nan 0.000 0.482 261 c N 0.000 118.611 118.600 0.018 0.000 2.653 261 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 261 c CA 0.000 56.347 56.329 0.030 0.000 1.963 261 c CB 0.000 42.529 42.510 0.032 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568