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 1epz_1_A DATA FIRST_RESID 3 DATA SEQUENCE EFRFIKTSLD GAIIIEPEVY TDERGYFMET FNEAIFQENG LEVRFVQDNE DATA SEQUENCE SMSVRGVLRG LHFQREKPQG KLVRVIRGEI FDVAVDLRKN SDTYGEWTGV DATA SEQUENCE RLSDENRREF FIPEGFAHGF LALSDECIVN YKCTELYHPE YDSGIPWDDP DATA SEQUENCE DIGIDWPLEM VDDLIISEKD RNWKPLRENP VYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.355 176.600 -0.408 0.000 1.382 3 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 3 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 4 F N 1.554 121.521 119.950 0.028 0.000 2.599 4 F HA 0.576 5.105 4.527 0.003 0.000 0.311 4 F C -0.124 175.505 175.800 -0.284 0.000 1.076 4 F CA -0.839 57.047 58.000 -0.191 0.000 0.937 4 F CB 2.017 40.784 39.000 -0.388 0.000 1.282 4 F HN 0.301 nan 8.300 nan 0.000 0.460 5 R N 1.676 122.039 120.500 -0.229 0.000 2.494 5 R HA 0.642 4.984 4.340 0.003 0.000 0.305 5 R C -2.073 173.992 176.300 -0.391 0.000 0.959 5 R CA -0.501 55.502 56.100 -0.162 0.000 0.864 5 R CB 0.911 31.163 30.300 -0.079 0.000 1.159 5 R HN 0.556 nan 8.270 nan 0.000 0.446 6 F N 5.296 125.242 119.950 -0.007 0.000 2.444 6 F HA 0.489 5.018 4.527 0.003 0.000 0.342 6 F C 0.108 175.899 175.800 -0.015 0.000 1.121 6 F CA -0.702 57.272 58.000 -0.044 0.000 0.997 6 F CB 1.508 40.449 39.000 -0.098 0.000 1.130 6 F HN 0.236 nan 8.300 nan 0.000 0.454 7 I N 3.631 124.276 120.570 0.125 0.000 2.418 7 I HA 0.322 4.494 4.170 0.003 0.000 0.287 7 I C -0.279 175.899 176.117 0.101 0.000 1.008 7 I CA -0.887 60.464 61.300 0.083 0.000 1.104 7 I CB 1.620 39.637 38.000 0.030 0.000 1.264 7 I HN 0.517 nan 8.210 nan 0.000 0.438 8 K N 3.611 124.063 120.400 0.087 0.000 2.168 8 K HA 0.462 4.784 4.320 0.003 0.000 0.258 8 K C 0.384 177.027 176.600 0.073 0.000 1.010 8 K CA -0.274 56.067 56.287 0.089 0.000 0.929 8 K CB 1.130 33.670 32.500 0.067 0.000 0.998 8 K HN 0.754 nan 8.250 nan 0.000 0.479 9 T N -3.362 111.246 114.554 0.090 0.000 2.676 9 T HA 0.123 4.475 4.350 0.003 0.000 0.269 9 T C 1.186 175.917 174.700 0.050 0.000 0.952 9 T CA -0.339 61.798 62.100 0.062 0.000 1.040 9 T CB 0.985 69.915 68.868 0.103 0.000 1.352 9 T HN 0.477 nan 8.240 nan 0.000 0.554 10 S N -0.432 115.280 115.700 0.019 0.000 2.507 10 S HA 0.138 4.610 4.470 0.003 0.000 0.235 10 S C 0.577 175.202 174.600 0.042 0.000 0.988 10 S CA 0.063 58.263 58.200 -0.000 0.000 0.944 10 S CB -0.891 62.268 63.200 -0.068 0.000 0.762 10 S HN 0.562 nan 8.310 nan 0.000 0.526 11 L N 2.379 123.667 121.223 0.108 0.000 2.305 11 L HA 0.479 4.821 4.340 0.003 0.000 0.284 11 L C -0.958 176.037 176.870 0.209 0.000 1.013 11 L CA -0.937 54.014 54.840 0.185 0.000 0.819 11 L CB 1.147 43.405 42.059 0.332 0.000 1.227 11 L HN -0.071 nan 8.230 nan 0.000 0.417 12 D N 2.671 123.182 120.400 0.185 0.000 2.531 12 D HA 0.253 4.895 4.640 0.003 0.000 0.239 12 D C 1.146 177.568 176.300 0.204 0.000 1.144 12 D CA 1.655 55.752 54.000 0.162 0.000 0.869 12 D CB 1.164 42.040 40.800 0.128 0.000 1.160 12 D HN 0.848 nan 8.370 nan 0.000 0.484 13 G N 1.636 110.516 108.800 0.133 0.000 2.299 13 G HA2 -0.226 3.736 3.960 0.003 0.000 0.237 13 G HA3 -0.226 3.736 3.960 0.003 0.000 0.237 13 G C 0.486 175.409 174.900 0.039 0.000 1.027 13 G CA 0.162 45.329 45.100 0.111 0.000 0.619 13 G HN 0.888 nan 8.290 nan 0.000 0.513 14 A N 0.684 123.481 122.820 -0.039 0.000 2.350 14 A HA 0.723 5.045 4.320 0.003 0.000 0.293 14 A C 0.097 177.780 177.584 0.164 0.000 1.231 14 A CA 0.079 52.030 52.037 -0.143 0.000 0.883 14 A CB -0.024 18.911 19.000 -0.109 0.000 1.133 14 A HN 0.756 nan 8.150 nan 0.000 0.533 15 I N 3.169 123.872 120.570 0.222 0.000 2.509 15 I HA 0.363 4.535 4.170 0.003 0.000 0.293 15 I C -0.393 175.973 176.117 0.415 0.000 1.020 15 I CA -0.490 60.991 61.300 0.301 0.000 1.088 15 I CB 2.024 40.167 38.000 0.238 0.000 1.267 15 I HN 0.486 nan 8.210 nan 0.000 0.430 16 I N 6.295 127.039 120.570 0.290 0.000 2.396 16 I HA 0.389 4.561 4.170 0.003 0.000 0.292 16 I C -0.394 175.763 176.117 0.066 0.000 0.999 16 I CA -0.326 61.083 61.300 0.182 0.000 1.310 16 I CB 1.110 39.113 38.000 0.006 0.000 1.404 16 I HN 0.343 nan 8.210 nan 0.000 0.496 17 I N 5.910 126.489 120.570 0.016 0.000 2.465 17 I HA 0.295 4.467 4.170 0.003 0.000 0.291 17 I C -0.524 175.537 176.117 -0.093 0.000 1.014 17 I CA -0.540 60.659 61.300 -0.168 0.000 1.093 17 I CB 1.727 39.575 38.000 -0.253 0.000 1.267 17 I HN 0.541 nan 8.210 nan 0.000 0.431 18 E N 7.876 127.989 120.200 -0.145 0.000 2.102 18 E HA 0.320 4.672 4.350 0.003 0.000 0.263 18 E C -2.468 174.087 176.600 -0.074 0.000 0.894 18 E CA -1.771 54.579 56.400 -0.083 0.000 0.746 18 E CB 1.500 31.143 29.700 -0.094 0.000 1.129 18 E HN 0.288 nan 8.360 nan 0.000 0.416 19 P HA 0.045 nan 4.420 nan 0.000 0.277 19 P C -0.580 176.583 177.300 -0.229 0.000 1.240 19 P CA -0.341 62.669 63.100 -0.150 0.000 0.798 19 P CB 1.135 32.835 31.700 0.001 0.000 0.979 20 E N 0.922 120.922 120.200 -0.333 0.000 2.283 20 E HA 0.317 4.669 4.350 0.003 0.000 0.278 20 E C -1.130 175.327 176.600 -0.237 0.000 1.027 20 E CA -0.871 55.355 56.400 -0.291 0.000 0.843 20 E CB 1.201 30.709 29.700 -0.320 0.000 1.062 20 E HN 0.149 nan 8.360 nan 0.000 0.401 21 V N 6.052 125.801 119.914 -0.275 0.000 2.435 21 V HA 0.360 4.482 4.120 0.003 0.000 0.290 21 V C -1.627 174.338 176.094 -0.215 0.000 1.030 21 V CA -0.462 61.742 62.300 -0.160 0.000 0.881 21 V CB 0.834 32.529 31.823 -0.213 0.000 0.983 21 V HN 0.627 nan 8.190 nan 0.000 0.445 22 Y N 4.229 124.590 120.300 0.102 0.000 2.334 22 Y HA 0.598 5.149 4.550 0.003 0.000 0.336 22 Y C 0.756 176.753 175.900 0.163 0.000 0.960 22 Y CA -0.563 57.608 58.100 0.118 0.000 1.164 22 Y CB 1.909 40.454 38.460 0.142 0.000 1.155 22 Y HN 0.751 nan 8.280 nan 0.000 0.478 23 T N -0.120 114.563 114.554 0.215 0.000 2.888 23 T HA 0.777 5.129 4.350 0.003 0.000 0.284 23 T C -0.724 174.065 174.700 0.149 0.000 1.017 23 T CA -0.649 61.569 62.100 0.197 0.000 1.022 23 T CB 2.192 71.138 68.868 0.130 0.000 1.013 23 T HN 0.617 nan 8.240 nan 0.000 0.465 24 D N 0.333 120.812 120.400 0.130 0.000 2.921 24 D HA 0.177 4.819 4.640 0.003 0.000 0.329 24 D C 1.062 177.401 176.300 0.066 0.000 1.293 24 D CA -0.602 53.450 54.000 0.086 0.000 0.964 24 D CB 0.099 40.944 40.800 0.075 0.000 1.435 24 D HN 0.511 nan 8.370 nan 0.000 0.548 25 E N 0.387 120.614 120.200 0.045 0.000 2.265 25 E HA -0.171 4.181 4.350 0.003 0.000 0.196 25 E C 1.290 177.908 176.600 0.029 0.000 0.996 25 E CA 0.901 57.321 56.400 0.033 0.000 0.832 25 E CB -0.190 29.523 29.700 0.022 0.000 0.756 25 E HN 0.474 nan 8.360 nan 0.000 0.491 26 R N 0.292 120.811 120.500 0.030 0.000 2.210 26 R HA 0.206 4.548 4.340 0.003 0.000 0.203 26 R C 1.319 177.624 176.300 0.008 0.000 1.010 26 R CA 0.648 56.758 56.100 0.016 0.000 1.008 26 R CB 0.493 30.802 30.300 0.014 0.000 0.923 26 R HN 0.380 nan 8.270 nan 0.000 0.469 27 G N -0.179 108.642 108.800 0.035 0.000 2.061 27 G HA2 -0.110 3.852 3.960 0.003 0.000 0.059 27 G HA3 -0.110 3.852 3.960 0.003 0.000 0.059 27 G C -1.599 173.381 174.900 0.134 0.000 1.013 27 G CA -0.238 44.879 45.100 0.028 0.000 1.185 27 G HN 0.218 nan 8.290 nan 0.000 0.410 28 Y N -0.857 119.496 120.300 0.088 0.000 2.638 28 Y HA 0.869 5.421 4.550 0.003 0.000 0.335 28 Y C -1.572 174.437 175.900 0.182 0.000 1.155 28 Y CA -2.556 55.619 58.100 0.125 0.000 1.046 28 Y CB 1.248 39.753 38.460 0.076 0.000 1.303 28 Y HN 1.101 nan 8.280 nan 0.000 0.460 29 F N 4.350 124.546 119.950 0.410 0.000 2.588 29 F HA 0.831 5.360 4.527 0.004 0.000 0.310 29 F C -1.161 174.844 175.800 0.342 0.000 1.082 29 F CA -1.109 57.063 58.000 0.287 0.000 0.929 29 F CB 2.152 41.226 39.000 0.124 0.000 1.254 29 F HN 0.900 nan 8.300 nan 0.000 0.455 30 M N 3.090 122.429 119.600 -0.434 0.000 2.426 30 M HA 0.450 4.932 4.480 0.003 0.000 0.289 30 M C -2.238 173.896 176.300 -0.278 0.000 1.168 30 M CA -0.650 54.592 55.300 -0.097 0.000 0.933 30 M CB 2.244 34.835 32.600 -0.016 0.000 1.750 30 M HN 0.579 nan 8.290 nan 0.000 0.494 31 E N 1.808 122.004 120.200 -0.006 0.000 2.229 31 E HA 0.269 4.621 4.350 0.003 0.000 0.283 31 E C 0.463 177.197 176.600 0.223 0.000 1.030 31 E CA 0.084 56.551 56.400 0.113 0.000 0.836 31 E CB 1.619 31.466 29.700 0.246 0.000 1.068 31 E HN 0.803 nan 8.360 nan 0.000 0.401 32 T N 0.841 115.540 114.554 0.241 0.000 3.014 32 T HA 0.134 4.486 4.350 0.003 0.000 0.250 32 T C -0.013 174.918 174.700 0.384 0.000 1.060 32 T CA -0.183 62.105 62.100 0.313 0.000 1.040 32 T CB 0.180 69.135 68.868 0.145 0.000 0.971 32 T HN 0.309 nan 8.240 nan 0.000 0.497 33 F N 1.351 121.300 119.950 -0.001 0.000 2.635 33 F HA 0.597 5.127 4.527 0.004 0.000 0.314 33 F C -2.239 173.272 175.800 -0.480 0.000 1.119 33 F CA -1.381 56.262 58.000 -0.595 0.000 1.000 33 F CB 1.716 40.412 39.000 -0.506 0.000 1.278 33 F HN -0.020 nan 8.300 nan 0.000 0.446 34 N N 5.190 122.765 118.700 -1.875 0.000 2.558 34 N HA 0.120 4.862 4.740 0.003 0.000 0.285 34 N C 0.287 174.983 175.510 -1.356 0.000 1.112 34 N CA -0.112 52.280 53.050 -1.095 0.000 0.857 34 N CB 1.617 39.907 38.487 -0.328 0.000 1.376 34 N HN 1.016 nan 8.380 nan 0.000 0.526 35 E N 3.254 122.712 120.200 -1.236 0.000 2.049 35 E HA -0.222 4.130 4.350 0.003 0.000 0.198 35 E C 1.478 177.942 176.600 -0.226 0.000 1.007 35 E CA 1.952 58.003 56.400 -0.582 0.000 0.809 35 E CB 0.131 29.766 29.700 -0.108 0.000 0.749 35 E HN 0.676 nan 8.360 nan 0.000 0.450 36 A N 1.335 124.053 122.820 -0.170 0.000 1.849 36 A HA -0.217 4.105 4.320 0.003 0.000 0.217 36 A C 2.172 179.723 177.584 -0.055 0.000 1.202 36 A CA 1.822 53.813 52.037 -0.077 0.000 0.629 36 A CB -0.764 18.207 19.000 -0.048 0.000 0.834 36 A HN 0.372 nan 8.150 nan 0.000 0.447 37 I N -1.127 119.426 120.570 -0.029 0.000 2.208 37 I HA -0.241 3.931 4.170 0.003 0.000 0.245 37 I C 2.466 178.590 176.117 0.012 0.000 1.097 37 I CA 1.367 62.692 61.300 0.042 0.000 1.363 37 I CB -1.698 36.411 38.000 0.181 0.000 1.051 37 I HN 0.396 nan 8.210 nan 0.000 0.413 38 F N 1.018 120.803 119.950 -0.274 0.000 2.113 38 F HA -0.233 4.296 4.527 0.003 0.000 0.297 38 F C 2.805 178.439 175.800 -0.275 0.000 1.103 38 F CA 0.907 58.763 58.000 -0.240 0.000 1.248 38 F CB -0.288 38.662 39.000 -0.083 0.000 0.999 38 F HN 0.138 nan 8.300 nan 0.000 0.475 39 Q N 0.155 119.957 119.800 0.003 0.000 2.124 39 Q HA -0.237 4.105 4.340 0.003 0.000 0.202 39 Q C 1.881 177.797 176.000 -0.139 0.000 0.977 39 Q CA 1.682 57.439 55.803 -0.076 0.000 0.850 39 Q CB -0.304 28.405 28.738 -0.047 0.000 0.901 39 Q HN 0.523 nan 8.270 nan 0.000 0.429 40 E N 0.641 120.751 120.200 -0.149 0.000 2.150 40 E HA -0.113 4.239 4.350 0.003 0.000 0.193 40 E C 0.559 177.006 176.600 -0.256 0.000 0.985 40 E CA 0.721 57.023 56.400 -0.163 0.000 0.814 40 E CB 0.090 29.718 29.700 -0.121 0.000 0.752 40 E HN 0.289 nan 8.360 nan 0.000 0.466 41 N N -0.821 117.604 118.700 -0.458 0.000 2.389 41 N HA 0.151 4.893 4.740 0.003 0.000 0.237 41 N C 0.173 175.386 175.510 -0.495 0.000 1.148 41 N CA 0.531 53.197 53.050 -0.640 0.000 0.854 41 N CB 1.296 38.902 38.487 -1.469 0.000 1.115 41 N HN 0.211 nan 8.380 nan 0.000 0.492 42 G N -0.568 108.050 108.800 -0.304 0.000 2.201 42 G HA2 -0.212 3.750 3.960 0.003 0.000 0.212 42 G HA3 -0.212 3.750 3.960 0.003 0.000 0.212 42 G C -0.116 174.666 174.900 -0.197 0.000 0.994 42 G CA -0.463 44.519 45.100 -0.196 0.000 0.644 42 G HN 0.185 nan 8.290 nan 0.000 0.508 43 L N 1.835 122.890 121.223 -0.280 0.000 2.959 43 L HA 0.501 4.843 4.340 0.003 0.000 0.236 43 L C 0.206 176.932 176.870 -0.241 0.000 1.296 43 L CA -0.538 54.070 54.840 -0.387 0.000 1.047 43 L CB 0.920 42.666 42.059 -0.522 0.000 1.395 43 L HN 0.076 nan 8.230 nan 0.000 0.492 44 E N 1.006 121.112 120.200 -0.156 0.000 2.443 44 E HA 0.189 4.541 4.350 0.003 0.000 0.310 44 E C -0.063 176.467 176.600 -0.116 0.000 1.202 44 E CA 0.081 56.418 56.400 -0.106 0.000 1.301 44 E CB -0.220 29.439 29.700 -0.069 0.000 1.104 44 E HN 0.301 nan 8.360 nan 0.000 0.487 45 V N -1.550 118.257 119.914 -0.179 0.000 3.159 45 V HA 0.630 4.752 4.120 0.003 0.000 0.308 45 V C -0.515 175.364 176.094 -0.358 0.000 1.190 45 V CA -1.396 60.747 62.300 -0.262 0.000 1.037 45 V CB 2.458 34.078 31.823 -0.337 0.000 1.060 45 V HN 0.258 nan 8.190 nan 0.000 0.437 46 R N 0.979 121.241 120.500 -0.396 0.000 2.740 46 R HA 0.739 5.081 4.340 0.003 0.000 0.282 46 R C -1.874 174.126 176.300 -0.500 0.000 0.969 46 R CA -0.670 55.242 56.100 -0.314 0.000 0.918 46 R CB 1.962 32.203 30.300 -0.097 0.000 1.175 46 R HN 0.738 nan 8.270 nan 0.000 0.464 47 F N 3.146 123.081 119.950 -0.025 0.000 2.436 47 F HA 0.232 4.760 4.527 0.003 0.000 0.340 47 F C 1.144 176.914 175.800 -0.049 0.000 1.113 47 F CA -0.626 57.333 58.000 -0.068 0.000 1.022 47 F CB 2.017 40.889 39.000 -0.214 0.000 1.128 47 F HN 0.351 nan 8.300 nan 0.000 0.466 48 V N -0.408 119.581 119.914 0.125 0.000 3.477 48 V HA 0.321 4.443 4.120 0.003 0.000 0.297 48 V C -0.209 175.914 176.094 0.047 0.000 1.433 48 V CA 0.011 62.353 62.300 0.070 0.000 1.052 48 V CB -0.048 31.807 31.823 0.053 0.000 0.895 48 V HN 0.828 nan 8.190 nan 0.000 0.438 49 Q N 0.227 120.056 119.800 0.048 0.000 2.353 49 Q HA 0.488 4.830 4.340 0.003 0.000 0.275 49 Q C -2.239 173.715 176.000 -0.077 0.000 1.029 49 Q CA -0.514 55.281 55.803 -0.013 0.000 0.848 49 Q CB 2.683 31.416 28.738 -0.009 0.000 1.390 49 Q HN 0.416 nan 8.270 nan 0.000 0.401 50 D N 2.229 122.549 120.400 -0.133 0.000 2.505 50 D HA 0.490 5.132 4.640 0.003 0.000 0.249 50 D C -1.128 175.010 176.300 -0.270 0.000 1.082 50 D CA -0.316 53.555 54.000 -0.215 0.000 0.839 50 D CB 1.448 42.148 40.800 -0.167 0.000 1.317 50 D HN 0.356 nan 8.370 nan 0.000 0.497 51 N N 0.926 119.350 118.700 -0.459 0.000 2.328 51 N HA 0.542 5.284 4.740 0.003 0.000 0.299 51 N C -1.008 174.328 175.510 -0.291 0.000 1.179 51 N CA -0.601 52.172 53.050 -0.461 0.000 0.793 51 N CB 2.241 40.220 38.487 -0.847 0.000 1.366 51 N HN 0.396 nan 8.380 nan 0.000 0.493 52 E N -0.235 119.898 120.200 -0.110 0.000 2.321 52 E HA 0.530 4.882 4.350 0.003 0.000 0.278 52 E C -1.562 175.081 176.600 0.072 0.000 0.902 52 E CA -0.566 55.837 56.400 0.005 0.000 0.758 52 E CB 1.166 30.857 29.700 -0.015 0.000 1.213 52 E HN 0.645 nan 8.360 nan 0.000 0.426 53 S N 3.937 119.718 115.700 0.136 0.000 2.569 53 S HA 0.658 5.130 4.470 0.003 0.000 0.280 53 S C -0.836 173.840 174.600 0.126 0.000 1.111 53 S CA -1.008 57.282 58.200 0.151 0.000 0.887 53 S CB 1.803 65.156 63.200 0.255 0.000 1.095 53 S HN 0.502 nan 8.310 nan 0.000 0.476 54 M N 2.500 122.163 119.600 0.105 0.000 2.311 54 M HA 0.609 5.091 4.480 0.003 0.000 0.325 54 M C -1.548 174.813 176.300 0.102 0.000 1.061 54 M CA -0.198 55.153 55.300 0.086 0.000 0.957 54 M CB 1.596 34.228 32.600 0.053 0.000 1.646 54 M HN 0.875 nan 8.290 nan 0.000 0.434 55 S N 3.453 119.222 115.700 0.115 0.000 2.536 55 S HA 0.672 5.144 4.470 0.003 0.000 0.287 55 S C -0.415 174.227 174.600 0.069 0.000 1.101 55 S CA -0.830 57.434 58.200 0.106 0.000 0.950 55 S CB 2.009 65.325 63.200 0.194 0.000 1.056 55 S HN 0.640 nan 8.310 nan 0.000 0.481 56 V N 0.758 120.691 119.914 0.031 0.000 3.083 56 V HA 0.554 4.676 4.120 0.003 0.000 0.306 56 V C 0.599 176.699 176.094 0.009 0.000 1.077 56 V CA -1.073 61.237 62.300 0.016 0.000 1.073 56 V CB 0.344 32.165 31.823 -0.003 0.000 1.081 56 V HN 0.937 nan 8.190 nan 0.000 0.474 57 R N 1.341 121.845 120.500 0.007 0.000 2.583 57 R HA 0.343 4.685 4.340 0.003 0.000 0.274 57 R C 1.320 177.600 176.300 -0.033 0.000 0.998 57 R CA 1.319 57.419 56.100 0.001 0.000 1.081 57 R CB -0.178 30.122 30.300 0.000 0.000 0.940 57 R HN 1.773 nan 8.270 nan 0.000 0.413 58 G N 2.158 110.930 108.800 -0.047 0.000 2.217 58 G HA2 -0.269 3.693 3.960 0.003 0.000 0.246 58 G HA3 -0.269 3.693 3.960 0.003 0.000 0.246 58 G C -0.010 174.787 174.900 -0.173 0.000 0.990 58 G CA 0.045 45.081 45.100 -0.108 0.000 0.627 58 G HN 0.570 nan 8.290 nan 0.000 0.522 59 V N 1.507 121.340 119.914 -0.134 0.000 2.572 59 V HA 0.505 4.627 4.120 0.003 0.000 0.291 59 V C 0.667 176.577 176.094 -0.306 0.000 1.039 59 V CA 0.401 62.585 62.300 -0.194 0.000 1.055 59 V CB 1.585 33.342 31.823 -0.111 0.000 0.969 59 V HN 0.460 nan 8.190 nan 0.000 0.482 60 L N 7.038 127.986 121.223 -0.459 0.000 2.376 60 L HA 0.603 4.945 4.340 0.003 0.000 0.275 60 L C -0.268 176.222 176.870 -0.633 0.000 0.987 60 L CA -0.526 53.927 54.840 -0.645 0.000 0.828 60 L CB 1.138 42.664 42.059 -0.889 0.000 1.249 60 L HN 0.598 nan 8.230 nan 0.000 0.409 61 R N 3.950 123.962 120.500 -0.812 0.000 2.445 61 R HA 0.859 5.201 4.340 0.003 0.000 0.308 61 R C -0.241 175.637 176.300 -0.704 0.000 0.961 61 R CA -0.361 55.334 56.100 -0.675 0.000 0.862 61 R CB 1.885 31.742 30.300 -0.738 0.000 1.144 61 R HN 0.854 nan 8.270 nan 0.000 0.447 62 G N 1.686 110.056 108.800 -0.717 0.000 2.334 62 G HA2 -0.039 3.923 3.960 0.003 0.000 0.315 62 G HA3 -0.039 3.923 3.960 0.003 0.000 0.315 62 G C -1.531 173.254 174.900 -0.190 0.000 1.284 62 G CA -1.149 43.453 45.100 -0.829 0.000 0.985 62 G HN 0.358 nan 8.290 nan 0.000 0.504 63 L N 1.489 122.691 121.223 -0.035 0.000 2.260 63 L HA 0.480 4.822 4.340 0.003 0.000 0.289 63 L C 0.461 177.264 176.870 -0.113 0.000 1.057 63 L CA -0.565 54.224 54.840 -0.085 0.000 0.811 63 L CB 0.731 42.845 42.059 0.091 0.000 1.184 63 L HN 0.570 nan 8.230 nan 0.000 0.429 64 H N 3.622 122.677 119.070 -0.025 0.000 2.533 64 H HA 0.692 5.250 4.556 0.003 0.000 0.343 64 H C -0.884 174.496 175.328 0.087 0.000 1.160 64 H CA -0.726 55.254 56.048 -0.114 0.000 1.218 64 H CB 1.861 31.625 29.762 0.004 0.000 1.566 64 H HN 0.481 nan 8.280 nan 0.000 0.522 65 F N -0.870 119.118 119.950 0.063 0.000 2.678 65 F HA 0.276 4.805 4.527 0.002 0.000 0.308 65 F C -1.444 174.389 175.800 0.055 0.000 1.118 65 F CA -1.213 56.824 58.000 0.061 0.000 0.959 65 F CB 1.690 40.694 39.000 0.008 0.000 1.305 65 F HN 0.416 nan 8.300 nan 0.000 0.443 66 Q N 3.383 123.365 119.800 0.305 0.000 2.347 66 Q HA 0.491 4.833 4.340 0.003 0.000 0.262 66 Q C -0.689 175.452 176.000 0.234 0.000 0.980 66 Q CA -0.750 55.189 55.803 0.226 0.000 0.867 66 Q CB 1.215 30.105 28.738 0.253 0.000 1.242 66 Q HN 0.808 nan 8.270 nan 0.000 0.453 67 R N 2.849 123.455 120.500 0.177 0.000 2.738 67 R HA 0.050 4.392 4.340 0.003 0.000 0.268 67 R C 0.223 176.347 176.300 -0.294 0.000 1.062 67 R CA -0.361 55.766 56.100 0.044 0.000 1.158 67 R CB 0.411 30.740 30.300 0.048 0.000 1.046 67 R HN 0.839 nan 8.270 nan 0.000 0.493 68 E N -0.108 119.921 120.200 -0.285 0.000 4.807 68 E HA -0.225 4.127 4.350 0.003 0.000 0.171 68 E C -0.322 176.147 176.600 -0.219 0.000 1.266 68 E CA 1.773 57.940 56.400 -0.388 0.000 2.327 68 E CB -0.685 28.460 29.700 -0.925 0.000 1.829 68 E HN 0.552 nan 8.360 nan 0.000 0.414 69 K N 1.380 121.679 120.400 -0.168 0.000 2.800 69 K HA 0.311 4.633 4.320 0.003 0.000 0.185 69 K C -2.568 174.094 176.600 0.104 0.000 1.082 69 K CA -1.647 54.655 56.287 0.026 0.000 0.978 69 K CB 1.669 34.254 32.500 0.143 0.000 1.364 69 K HN 0.189 nan 8.250 nan 0.000 0.592 70 P HA -0.059 nan 4.420 nan 0.000 0.265 70 P C -0.559 176.827 177.300 0.142 0.000 1.187 70 P CA 0.241 63.420 63.100 0.133 0.000 0.766 70 P CB 0.758 32.521 31.700 0.105 0.000 0.820 71 Q N 0.948 120.850 119.800 0.170 0.000 2.290 71 Q HA 0.500 4.842 4.340 0.003 0.000 0.259 71 Q C 0.660 176.730 176.000 0.115 0.000 0.941 71 Q CA -0.658 55.244 55.803 0.165 0.000 0.912 71 Q CB 1.588 30.456 28.738 0.217 0.000 1.244 71 Q HN 0.517 nan 8.270 nan 0.000 0.441 72 G N 2.439 111.301 108.800 0.104 0.000 2.444 72 G HA2 0.410 4.372 3.960 0.003 0.000 0.268 72 G HA3 0.410 4.372 3.960 0.003 0.000 0.268 72 G C -0.662 174.298 174.900 0.099 0.000 1.203 72 G CA -0.389 44.709 45.100 -0.004 0.000 0.835 72 G HN 0.421 nan 8.290 nan 0.000 0.543 73 K N 0.603 120.898 120.400 -0.175 0.000 2.427 73 K HA 0.396 4.718 4.320 0.003 0.000 0.252 73 K C -1.457 175.134 176.600 -0.015 0.000 0.931 73 K CA -0.860 55.437 56.287 0.016 0.000 0.793 73 K CB 2.646 35.084 32.500 -0.104 0.000 1.211 73 K HN 0.291 nan 8.250 nan 0.000 0.426 74 L N 3.734 125.039 121.223 0.137 0.000 2.277 74 L HA 0.371 4.713 4.340 0.003 0.000 0.284 74 L C -1.295 175.582 176.870 0.013 0.000 1.028 74 L CA -0.532 54.375 54.840 0.110 0.000 0.835 74 L CB 1.333 43.330 42.059 -0.104 0.000 1.215 74 L HN 0.370 nan 8.230 nan 0.000 0.425 75 V N 6.076 126.000 119.914 0.016 0.000 2.472 75 V HA 0.738 4.860 4.120 0.003 0.000 0.290 75 V C -0.016 176.114 176.094 0.060 0.000 1.037 75 V CA -0.623 61.691 62.300 0.023 0.000 0.908 75 V CB 1.527 33.310 31.823 -0.067 0.000 0.985 75 V HN 0.892 nan 8.190 nan 0.000 0.454 76 R N 2.288 122.810 120.500 0.036 0.000 2.739 76 R HA 0.852 5.194 4.340 0.003 0.000 0.271 76 R C -2.230 174.065 176.300 -0.008 0.000 1.010 76 R CA -0.890 55.227 56.100 0.029 0.000 0.897 76 R CB 2.109 32.439 30.300 0.049 0.000 1.236 76 R HN 0.300 nan 8.270 nan 0.000 0.466 77 V N 3.024 122.930 119.914 -0.013 0.000 2.378 77 V HA 0.297 4.419 4.120 0.003 0.000 0.288 77 V C 1.028 177.121 176.094 -0.002 0.000 1.016 77 V CA -0.620 61.663 62.300 -0.028 0.000 0.840 77 V CB 1.390 33.190 31.823 -0.038 0.000 0.994 77 V HN 0.764 nan 8.190 nan 0.000 0.431 78 I N 3.058 123.631 120.570 0.005 0.000 2.852 78 I HA 0.205 4.377 4.170 0.003 0.000 0.264 78 I C 1.122 177.257 176.117 0.031 0.000 1.179 78 I CA 0.739 62.054 61.300 0.025 0.000 1.480 78 I CB 0.158 38.173 38.000 0.024 0.000 1.111 78 I HN 0.516 nan 8.210 nan 0.000 0.441 79 R N 0.611 121.123 120.500 0.020 0.000 2.535 79 R HA 0.496 4.838 4.340 0.003 0.000 0.274 79 R C -0.418 175.893 176.300 0.019 0.000 1.090 79 R CA 0.291 56.406 56.100 0.024 0.000 0.930 79 R CB 1.580 31.896 30.300 0.027 0.000 1.223 79 R HN 0.212 nan 8.270 nan 0.000 0.441 80 G N 2.287 111.099 108.800 0.021 0.000 2.545 80 G HA2 -0.193 3.769 3.960 0.003 0.000 0.216 80 G HA3 -0.193 3.769 3.960 0.003 0.000 0.216 80 G C -1.164 173.750 174.900 0.023 0.000 1.314 80 G CA 0.017 45.132 45.100 0.025 0.000 0.906 80 G HN 0.712 nan 8.290 nan 0.000 0.563 81 E N -0.731 119.491 120.200 0.036 0.000 2.335 81 E HA 0.614 4.966 4.350 0.003 0.000 0.280 81 E C -0.399 176.250 176.600 0.082 0.000 0.918 81 E CA -0.672 55.756 56.400 0.048 0.000 0.765 81 E CB 1.657 31.390 29.700 0.055 0.000 1.218 81 E HN 1.274 nan 8.360 nan 0.000 0.425 82 I N -0.106 120.519 120.570 0.092 0.000 3.042 82 I HA 0.620 4.792 4.170 0.003 0.000 0.310 82 I C -1.461 174.809 176.117 0.255 0.000 1.117 82 I CA -1.160 60.247 61.300 0.178 0.000 1.003 82 I CB 1.902 39.955 38.000 0.088 0.000 1.228 82 I HN 0.516 nan 8.210 nan 0.000 0.443 83 F N 3.087 123.166 119.950 0.216 0.000 2.334 83 F HA 0.485 5.014 4.527 0.004 0.000 0.367 83 F C -0.514 175.470 175.800 0.306 0.000 1.115 83 F CA -0.325 57.803 58.000 0.214 0.000 1.116 83 F CB 0.607 39.755 39.000 0.247 0.000 1.230 83 F HN 0.554 nan 8.300 nan 0.000 0.484 84 D N 4.648 124.971 120.400 -0.129 0.000 2.198 84 D HA 0.517 5.159 4.640 0.003 0.000 0.245 84 D C -1.253 174.993 176.300 -0.091 0.000 1.079 84 D CA -0.076 53.964 54.000 0.066 0.000 0.854 84 D CB 1.556 42.459 40.800 0.172 0.000 1.148 84 D HN 0.280 nan 8.370 nan 0.000 0.456 85 V N 2.341 122.330 119.914 0.124 0.000 2.604 85 V HA 0.798 4.920 4.120 0.003 0.000 0.305 85 V C -0.146 176.156 176.094 0.346 0.000 1.043 85 V CA -0.943 61.425 62.300 0.114 0.000 0.888 85 V CB 1.589 33.324 31.823 -0.146 0.000 0.995 85 V HN 0.734 nan 8.190 nan 0.000 0.429 86 A N 4.105 127.171 122.820 0.412 0.000 2.331 86 A HA 0.872 5.194 4.320 0.003 0.000 0.320 86 A C -0.973 176.859 177.584 0.413 0.000 1.138 86 A CA -0.539 51.733 52.037 0.392 0.000 0.790 86 A CB 1.557 20.730 19.000 0.289 0.000 1.206 86 A HN 0.682 nan 8.150 nan 0.000 0.470 87 V N 2.677 122.802 119.914 0.351 0.000 2.444 87 V HA 0.271 4.393 4.120 0.003 0.000 0.294 87 V C -0.642 175.383 176.094 -0.114 0.000 1.022 87 V CA -0.677 61.718 62.300 0.158 0.000 0.850 87 V CB 1.735 33.600 31.823 0.071 0.000 0.992 87 V HN 0.932 nan 8.190 nan 0.000 0.426 88 D N 4.522 124.682 120.400 -0.400 0.000 2.336 88 D HA 0.294 4.936 4.640 0.003 0.000 0.249 88 D C 0.231 176.108 176.300 -0.705 0.000 1.213 88 D CA 0.170 53.578 54.000 -0.986 0.000 0.870 88 D CB 1.089 41.441 40.800 -0.746 0.000 1.076 88 D HN 0.489 nan 8.370 nan 0.000 0.483 89 L N 3.693 124.528 121.223 -0.647 0.000 3.168 89 L HA 0.281 4.623 4.340 0.003 0.000 0.277 89 L C 0.838 177.639 176.870 -0.116 0.000 1.245 89 L CA -0.398 54.136 54.840 -0.510 0.000 1.035 89 L CB 0.247 41.982 42.059 -0.540 0.000 1.399 89 L HN 0.072 nan 8.230 nan 0.000 0.580 90 R N 1.693 122.120 120.500 -0.123 0.000 2.491 90 R HA 0.108 4.450 4.340 0.003 0.000 0.283 90 R C 0.467 176.865 176.300 0.163 0.000 1.072 90 R CA -0.208 55.897 56.100 0.008 0.000 1.048 90 R CB 0.762 31.032 30.300 -0.049 0.000 0.983 90 R HN 0.023 nan 8.270 nan 0.000 0.450 91 K N 3.105 123.578 120.400 0.121 0.000 2.491 91 K HA -0.198 4.124 4.320 0.003 0.000 0.279 91 K C -0.268 176.335 176.600 0.004 0.000 1.026 91 K CA 0.330 56.667 56.287 0.083 0.000 1.070 91 K CB 0.248 32.775 32.500 0.044 0.000 0.887 91 K HN 0.598 nan 8.250 nan 0.000 0.481 92 N N 0.970 119.621 118.700 -0.082 0.000 2.708 92 N HA -0.204 4.538 4.740 0.003 0.000 0.251 92 N C -0.603 174.896 175.510 -0.017 0.000 1.123 92 N CA 1.298 54.297 53.050 -0.086 0.000 0.739 92 N CB -1.364 37.072 38.487 -0.085 0.000 1.113 92 N HN 0.561 nan 8.380 nan 0.000 0.561 93 S N 0.885 116.609 115.700 0.041 0.000 2.548 93 S HA 0.089 4.561 4.470 0.003 0.000 0.277 93 S C 1.388 176.021 174.600 0.055 0.000 1.315 93 S CA -0.097 58.132 58.200 0.048 0.000 1.050 93 S CB 0.788 64.011 63.200 0.039 0.000 0.918 93 S HN 0.279 nan 8.310 nan 0.000 0.497 94 D N 2.806 123.225 120.400 0.032 0.000 2.309 94 D HA -0.122 4.520 4.640 0.003 0.000 0.212 94 D C 0.989 177.312 176.300 0.038 0.000 0.968 94 D CA 1.320 55.337 54.000 0.028 0.000 0.882 94 D CB -0.475 40.336 40.800 0.018 0.000 0.918 94 D HN 0.587 nan 8.370 nan 0.000 0.503 95 T N -3.109 111.466 114.554 0.035 0.000 3.266 95 T HA 0.118 4.470 4.350 0.003 0.000 0.278 95 T C 0.090 174.789 174.700 -0.001 0.000 1.010 95 T CA -0.952 61.156 62.100 0.013 0.000 0.909 95 T CB -1.119 67.745 68.868 -0.007 0.000 1.122 95 T HN 0.112 nan 8.240 nan 0.000 0.536 96 Y N 2.257 122.518 120.300 -0.064 0.000 2.717 96 Y HA 0.340 4.892 4.550 0.003 0.000 0.330 96 Y C 1.464 177.340 175.900 -0.041 0.000 1.217 96 Y CA 1.355 59.413 58.100 -0.071 0.000 1.506 96 Y CB -0.105 38.349 38.460 -0.010 0.000 1.268 96 Y HN 0.539 nan 8.280 nan 0.000 0.561 97 G N 3.532 111.927 108.800 -0.674 0.000 2.179 97 G HA2 -0.235 3.727 3.960 0.003 0.000 0.260 97 G HA3 -0.235 3.727 3.960 0.003 0.000 0.260 97 G C -0.007 174.830 174.900 -0.105 0.000 0.977 97 G CA 0.215 45.076 45.100 -0.397 0.000 0.641 97 G HN 0.580 nan 8.290 nan 0.000 0.533 98 E N -0.082 120.069 120.200 -0.082 0.000 2.250 98 E HA 0.615 4.967 4.350 0.003 0.000 0.269 98 E C 0.510 177.162 176.600 0.085 0.000 1.018 98 E CA -0.337 56.067 56.400 0.006 0.000 0.873 98 E CB 1.287 30.956 29.700 -0.052 0.000 1.134 98 E HN 0.623 nan 8.360 nan 0.000 0.403 99 W N -0.190 121.089 121.300 -0.036 0.000 3.032 99 W HA 0.685 5.350 4.660 0.008 0.000 0.341 99 W C -1.135 175.396 176.519 0.019 0.000 1.202 99 W CA -0.885 56.457 57.345 -0.005 0.000 1.132 99 W CB 1.165 30.597 29.460 -0.047 0.000 1.465 99 W HN 0.362 nan 8.180 nan 0.000 0.576 100 T N 0.292 114.941 114.554 0.158 0.000 2.956 100 T HA 0.614 4.966 4.350 0.003 0.000 0.312 100 T C -0.904 173.891 174.700 0.159 0.000 1.151 100 T CA -0.100 61.944 62.100 -0.093 0.000 1.024 100 T CB 1.376 70.228 68.868 -0.027 0.000 1.140 100 T HN 0.951 nan 8.240 nan 0.000 0.473 101 G N 1.155 109.956 108.800 0.002 0.000 2.519 101 G HA2 0.733 4.695 3.960 0.003 0.000 0.307 101 G HA3 0.733 4.695 3.960 0.003 0.000 0.307 101 G C -1.549 173.093 174.900 -0.430 0.000 1.266 101 G CA -0.602 44.326 45.100 -0.287 0.000 0.970 101 G HN 0.877 nan 8.290 nan 0.000 0.481 102 V N 1.759 121.307 119.914 -0.609 0.000 2.808 102 V HA 0.634 4.756 4.120 0.003 0.000 0.308 102 V C -1.110 174.816 176.094 -0.280 0.000 1.099 102 V CA -1.200 60.840 62.300 -0.435 0.000 0.920 102 V CB 2.153 33.581 31.823 -0.659 0.000 1.014 102 V HN 0.715 nan 8.190 nan 0.000 0.425 103 R N 6.156 126.608 120.500 -0.080 0.000 2.248 103 R HA 0.519 4.861 4.340 0.003 0.000 0.328 103 R C -0.976 175.313 176.300 -0.018 0.000 1.067 103 R CA -0.174 55.947 56.100 0.035 0.000 0.924 103 R CB 0.579 30.942 30.300 0.106 0.000 1.013 103 R HN 0.646 nan 8.270 nan 0.000 0.454 104 L N 2.113 123.333 121.223 -0.006 0.000 2.322 104 L HA 0.483 4.825 4.340 0.003 0.000 0.281 104 L C 0.338 177.207 176.870 -0.001 0.000 1.014 104 L CA -0.563 54.268 54.840 -0.015 0.000 0.815 104 L CB 1.829 43.878 42.059 -0.017 0.000 1.247 104 L HN 0.697 nan 8.230 nan 0.000 0.421 105 S N -1.087 114.609 115.700 -0.006 0.000 2.638 105 S HA 0.344 4.816 4.470 0.003 0.000 0.274 105 S C -0.016 174.577 174.600 -0.012 0.000 1.157 105 S CA -0.668 57.531 58.200 -0.002 0.000 0.826 105 S CB 1.806 65.010 63.200 0.006 0.000 1.139 105 S HN 0.671 nan 8.310 nan 0.000 0.474 106 D N 0.474 120.871 120.400 -0.006 0.000 2.219 106 D HA -0.081 4.561 4.640 0.003 0.000 0.205 106 D C 1.175 177.453 176.300 -0.037 0.000 0.970 106 D CA 1.189 55.183 54.000 -0.010 0.000 0.851 106 D CB -0.347 40.462 40.800 0.014 0.000 0.943 106 D HN 0.737 nan 8.370 nan 0.000 0.488 107 E N 0.087 120.269 120.200 -0.030 0.000 2.051 107 E HA -0.111 4.241 4.350 0.003 0.000 0.189 107 E C 1.529 178.092 176.600 -0.061 0.000 0.979 107 E CA 1.157 57.530 56.400 -0.044 0.000 0.803 107 E CB -0.190 29.496 29.700 -0.024 0.000 0.761 107 E HN 0.435 nan 8.360 nan 0.000 0.451 108 N N 0.559 119.231 118.700 -0.047 0.000 2.463 108 N HA -0.059 4.683 4.740 0.003 0.000 0.181 108 N C 0.042 175.514 175.510 -0.063 0.000 1.078 108 N CA 0.287 53.305 53.050 -0.053 0.000 0.902 108 N CB -0.025 38.439 38.487 -0.039 0.000 0.970 108 N HN -0.018 nan 8.380 nan 0.000 0.451 109 R N -1.071 119.393 120.500 -0.061 0.000 3.946 109 R HA -0.212 4.130 4.340 0.003 0.000 0.329 109 R C -0.606 175.680 176.300 -0.023 0.000 1.209 109 R CA 0.719 56.786 56.100 -0.056 0.000 0.909 109 R CB -1.884 28.355 30.300 -0.102 0.000 1.355 109 R HN 0.415 nan 8.270 nan 0.000 0.539 110 R N 1.419 121.907 120.500 -0.020 0.000 2.594 110 R HA 0.185 4.527 4.340 0.003 0.000 0.272 110 R C 0.216 176.538 176.300 0.036 0.000 1.074 110 R CA 0.159 56.257 56.100 -0.005 0.000 1.105 110 R CB 0.552 30.833 30.300 -0.031 0.000 1.008 110 R HN 0.203 nan 8.270 nan 0.000 0.472 111 E N 1.206 121.452 120.200 0.078 0.000 2.299 111 E HA 0.376 4.728 4.350 0.003 0.000 0.265 111 E C -1.400 175.339 176.600 0.233 0.000 0.911 111 E CA -0.766 55.720 56.400 0.143 0.000 0.789 111 E CB 1.953 31.764 29.700 0.185 0.000 1.246 111 E HN 0.204 nan 8.360 nan 0.000 0.427 112 F N 2.189 122.160 119.950 0.035 0.000 2.557 112 F HA 0.399 4.928 4.527 0.002 0.000 0.316 112 F C -1.785 174.049 175.800 0.058 0.000 1.141 112 F CA -1.711 56.303 58.000 0.023 0.000 0.922 112 F CB 0.970 39.951 39.000 -0.032 0.000 1.194 112 F HN 0.377 nan 8.300 nan 0.000 0.443 113 F N 7.744 127.582 119.950 -0.186 0.000 2.385 113 F HA 0.665 5.194 4.527 0.004 0.000 0.360 113 F C -1.183 174.213 175.800 -0.673 0.000 1.122 113 F CA -0.964 56.867 58.000 -0.281 0.000 1.090 113 F CB 0.564 39.538 39.000 -0.044 0.000 1.150 113 F HN 0.242 nan 8.300 nan 0.000 0.472 114 I N 9.020 128.742 120.570 -1.412 0.000 2.328 114 I HA 0.377 4.549 4.170 0.003 0.000 0.287 114 I C -2.241 173.008 176.117 -1.446 0.000 1.012 114 I CA -2.315 58.161 61.300 -1.374 0.000 1.195 114 I CB 0.998 38.453 38.000 -0.909 0.000 1.350 114 I HN 0.455 nan 8.210 nan 0.000 0.464 115 P HA 0.081 nan 4.420 nan 0.000 0.271 115 P C -0.546 176.623 177.300 -0.220 0.000 1.233 115 P CA -0.442 62.246 63.100 -0.686 0.000 0.789 115 P CB 0.423 31.934 31.700 -0.315 0.000 0.951 116 E N 0.299 120.500 120.200 0.001 0.000 2.413 116 E HA 0.278 4.630 4.350 0.003 0.000 0.263 116 E C 1.057 177.773 176.600 0.193 0.000 1.015 116 E CA 0.685 57.142 56.400 0.095 0.000 0.916 116 E CB -0.251 29.506 29.700 0.096 0.000 0.947 116 E HN 0.789 nan 8.360 nan 0.000 0.440 117 G N 1.956 110.854 108.800 0.163 0.000 2.179 117 G HA2 -0.246 3.716 3.960 0.003 0.000 0.220 117 G HA3 -0.246 3.716 3.960 0.003 0.000 0.220 117 G C -0.260 174.665 174.900 0.043 0.000 0.990 117 G CA -0.479 44.677 45.100 0.093 0.000 0.646 117 G HN 0.367 nan 8.290 nan 0.000 0.517 118 F N 1.242 121.140 119.950 -0.086 0.000 2.483 118 F HA 0.830 5.359 4.527 0.003 0.000 0.329 118 F C 0.649 176.438 175.800 -0.018 0.000 1.064 118 F CA -0.536 57.411 58.000 -0.087 0.000 0.986 118 F CB 1.875 40.817 39.000 -0.097 0.000 1.218 118 F HN 0.288 nan 8.300 nan 0.000 0.484 119 A N 1.100 124.041 122.820 0.202 0.000 2.312 119 A HA 0.514 4.836 4.320 0.003 0.000 0.328 119 A C -1.191 176.569 177.584 0.293 0.000 1.158 119 A CA -0.350 51.848 52.037 0.269 0.000 0.821 119 A CB 0.609 19.738 19.000 0.215 0.000 1.170 119 A HN 0.881 nan 8.150 nan 0.000 0.490 120 H N 0.471 119.633 119.070 0.154 0.000 2.637 120 H HA 0.664 5.223 4.556 0.005 0.000 0.363 120 H C -0.394 174.983 175.328 0.082 0.000 1.131 120 H CA -0.033 56.080 56.048 0.108 0.000 1.183 120 H CB 2.034 31.820 29.762 0.040 0.000 1.637 120 H HN 0.993 nan 8.280 nan 0.000 0.531 121 G N 2.631 111.163 108.800 -0.448 0.000 2.646 121 G HA2 0.475 4.437 3.960 0.003 0.000 0.291 121 G HA3 0.475 4.437 3.960 0.003 0.000 0.291 121 G C -2.039 172.846 174.900 -0.023 0.000 1.445 121 G CA -0.634 44.254 45.100 -0.353 0.000 0.814 121 G HN 0.584 nan 8.290 nan 0.000 0.495 122 F N -1.113 118.804 119.950 -0.056 0.000 2.693 122 F HA 0.829 5.360 4.527 0.006 0.000 0.309 122 F C -2.080 173.768 175.800 0.079 0.000 1.129 122 F CA -1.580 56.510 58.000 0.150 0.000 0.948 122 F CB 1.805 40.838 39.000 0.055 0.000 1.315 122 F HN 0.589 nan 8.300 nan 0.000 0.447 123 L N 2.980 124.489 121.223 0.476 0.000 2.333 123 L HA 0.897 5.239 4.340 0.003 0.000 0.280 123 L C -0.523 176.545 176.870 0.329 0.000 1.004 123 L CA -0.802 54.157 54.840 0.198 0.000 0.820 123 L CB 1.342 43.538 42.059 0.229 0.000 1.247 123 L HN 1.038 nan 8.230 nan 0.000 0.416 124 A N 5.746 128.697 122.820 0.218 0.000 2.404 124 A HA 0.429 4.751 4.320 0.003 0.000 0.273 124 A C 0.591 178.247 177.584 0.120 0.000 1.144 124 A CA -0.162 51.999 52.037 0.208 0.000 0.806 124 A CB -0.031 19.067 19.000 0.163 0.000 1.080 124 A HN 0.942 nan 8.150 nan 0.000 0.509 125 L N 2.348 123.645 121.223 0.123 0.000 2.556 125 L HA 0.105 4.447 4.340 0.003 0.000 0.226 125 L C 1.163 178.067 176.870 0.056 0.000 1.089 125 L CA 0.516 55.407 54.840 0.085 0.000 0.864 125 L CB -0.129 41.993 42.059 0.105 0.000 1.067 125 L HN 0.787 nan 8.230 nan 0.000 0.477 126 S N -2.350 113.384 115.700 0.056 0.000 2.704 126 S HA 0.289 4.761 4.470 0.003 0.000 0.305 126 S C 0.449 175.068 174.600 0.033 0.000 1.107 126 S CA -0.826 57.397 58.200 0.039 0.000 0.993 126 S CB 1.829 65.051 63.200 0.038 0.000 1.110 126 S HN -0.029 nan 8.310 nan 0.000 0.534 127 D N 0.801 121.215 120.400 0.024 0.000 2.126 127 D HA -0.126 4.516 4.640 0.003 0.000 0.190 127 D C 0.485 176.799 176.300 0.023 0.000 1.001 127 D CA 1.725 55.735 54.000 0.018 0.000 0.841 127 D CB -0.001 40.807 40.800 0.014 0.000 0.949 127 D HN 0.816 nan 8.370 nan 0.000 0.446 128 E N -0.382 119.835 120.200 0.028 0.000 2.216 128 E HA 0.331 4.683 4.350 0.003 0.000 0.260 128 E C -1.601 175.023 176.600 0.039 0.000 0.880 128 E CA -0.497 55.923 56.400 0.032 0.000 0.765 128 E CB 1.226 30.941 29.700 0.025 0.000 1.174 128 E HN -0.046 nan 8.360 nan 0.000 0.417 129 C N 6.319 125.650 119.300 0.053 0.000 2.281 129 C HA 0.496 4.958 4.460 0.003 0.000 0.323 129 C C 0.100 175.116 174.990 0.042 0.000 1.270 129 C CA -0.713 58.334 59.018 0.049 0.000 1.559 129 C CB -0.456 27.329 27.740 0.074 0.000 2.239 129 C HN 0.676 nan 8.230 nan 0.000 0.488 130 I N 4.040 124.623 120.570 0.021 0.000 2.307 130 I HA 0.340 4.512 4.170 0.003 0.000 0.289 130 I C -0.294 175.819 176.117 -0.007 0.000 1.021 130 I CA -0.015 61.297 61.300 0.022 0.000 1.224 130 I CB 0.779 38.792 38.000 0.022 0.000 1.376 130 I HN 0.316 nan 8.210 nan 0.000 0.470 131 V N 5.865 125.773 119.914 -0.010 0.000 2.435 131 V HA 0.347 4.469 4.120 0.003 0.000 0.290 131 V C -0.253 175.881 176.094 0.066 0.000 1.030 131 V CA -0.691 61.577 62.300 -0.054 0.000 0.881 131 V CB 1.911 33.573 31.823 -0.269 0.000 0.983 131 V HN 0.728 nan 8.190 nan 0.000 0.445 132 N N 3.025 121.765 118.700 0.067 0.000 2.314 132 N HA 0.683 5.425 4.740 0.003 0.000 0.294 132 N C -1.471 174.133 175.510 0.157 0.000 1.029 132 N CA -0.561 52.537 53.050 0.079 0.000 0.845 132 N CB 1.641 40.130 38.487 0.003 0.000 1.321 132 N HN 0.675 nan 8.380 nan 0.000 0.481 133 Y N 0.004 120.263 120.300 -0.069 0.000 2.479 133 Y HA 0.549 5.102 4.550 0.004 0.000 0.338 133 Y C -1.294 174.533 175.900 -0.123 0.000 1.055 133 Y CA -1.164 56.877 58.100 -0.098 0.000 1.023 133 Y CB 0.879 39.303 38.460 -0.059 0.000 1.287 133 Y HN 0.227 nan 8.280 nan 0.000 0.447 134 K N 3.012 123.301 120.400 -0.185 0.000 2.130 134 K HA 0.749 5.071 4.320 0.003 0.000 0.268 134 K C -1.230 175.405 176.600 0.059 0.000 0.983 134 K CA -0.562 55.551 56.287 -0.291 0.000 0.893 134 K CB 1.501 33.488 32.500 -0.855 0.000 1.066 134 K HN 0.770 nan 8.250 nan 0.000 0.450 135 C N 1.228 120.660 119.300 0.220 0.000 2.507 135 C HA 0.245 4.707 4.460 0.003 0.000 0.319 135 C C 1.792 176.998 174.990 0.359 0.000 1.208 135 C CA -0.723 58.498 59.018 0.338 0.000 1.619 135 C CB 1.290 29.147 27.740 0.196 0.000 2.230 135 C HN 0.998 nan 8.230 nan 0.000 0.492 136 T N -1.715 112.985 114.554 0.243 0.000 3.085 136 T HA 0.065 4.417 4.350 0.003 0.000 0.263 136 T C 0.283 175.021 174.700 0.063 0.000 1.127 136 T CA 1.033 63.151 62.100 0.031 0.000 1.103 136 T CB 0.048 68.893 68.868 -0.038 0.000 0.921 136 T HN 0.733 nan 8.240 nan 0.000 0.510 137 E N 0.482 120.751 120.200 0.116 0.000 2.367 137 E HA 0.495 4.847 4.350 0.003 0.000 0.273 137 E C -0.630 176.032 176.600 0.102 0.000 0.903 137 E CA -0.799 55.673 56.400 0.120 0.000 0.764 137 E CB 2.343 32.136 29.700 0.156 0.000 1.252 137 E HN 0.257 nan 8.360 nan 0.000 0.446 138 L N 1.376 122.630 121.223 0.051 0.000 2.467 138 L HA 0.118 4.460 4.340 0.003 0.000 0.270 138 L C 0.323 177.067 176.870 -0.209 0.000 1.205 138 L CA -0.413 54.381 54.840 -0.077 0.000 0.828 138 L CB -0.017 41.950 42.059 -0.152 0.000 1.101 138 L HN 0.506 nan 8.230 nan 0.000 0.479 139 Y N 2.377 122.518 120.300 -0.266 0.000 2.425 139 Y HA 0.103 4.655 4.550 0.003 0.000 0.331 139 Y C -0.228 175.428 175.900 -0.406 0.000 1.157 139 Y CA -0.117 57.865 58.100 -0.197 0.000 1.372 139 Y CB 0.097 38.510 38.460 -0.079 0.000 1.253 139 Y HN 0.325 nan 8.280 nan 0.000 0.536 140 H N 7.911 126.652 119.070 -0.548 0.000 3.036 140 H HA 0.207 4.765 4.556 0.003 0.000 0.295 140 H C -2.051 172.810 175.328 -0.779 0.000 1.124 140 H CA -2.006 53.724 56.048 -0.529 0.000 1.507 140 H CB 1.588 31.213 29.762 -0.228 0.000 1.591 140 H HN 0.527 nan 8.280 nan 0.000 0.510 141 P HA -0.233 nan 4.420 nan 0.000 0.218 141 P C 1.139 178.295 177.300 -0.240 0.000 1.154 141 P CA 1.483 64.290 63.100 -0.488 0.000 0.872 141 P CB 0.586 32.161 31.700 -0.209 0.000 0.790 142 E N -2.135 117.892 120.200 -0.290 0.000 2.209 142 E HA -0.180 4.172 4.350 0.003 0.000 0.196 142 E C 1.157 177.657 176.600 -0.167 0.000 0.993 142 E CA 1.181 57.411 56.400 -0.283 0.000 0.819 142 E CB -0.939 28.474 29.700 -0.479 0.000 0.745 142 E HN 0.480 nan 8.360 nan 0.000 0.477 143 Y N 0.497 120.771 120.300 -0.043 0.000 2.485 143 Y HA 0.219 4.771 4.550 0.003 0.000 0.260 143 Y C -0.200 175.684 175.900 -0.026 0.000 1.173 143 Y CA -1.204 56.890 58.100 -0.011 0.000 1.252 143 Y CB -0.366 38.107 38.460 0.023 0.000 1.123 143 Y HN -0.145 nan 8.280 nan 0.000 0.524 144 D N 0.372 120.827 120.400 0.091 0.000 2.472 144 D HA 0.221 4.863 4.640 0.003 0.000 0.248 144 D C 0.260 176.551 176.300 -0.015 0.000 1.174 144 D CA 0.723 54.763 54.000 0.067 0.000 0.883 144 D CB 0.726 41.615 40.800 0.148 0.000 1.149 144 D HN 0.043 nan 8.370 nan 0.000 0.488 145 S N 0.466 115.927 115.700 -0.398 0.000 2.752 145 S HA 0.906 5.378 4.470 0.003 0.000 0.284 145 S C -0.653 172.806 174.600 -1.902 0.000 1.189 145 S CA -0.004 57.643 58.200 -0.922 0.000 0.835 145 S CB 1.577 64.311 63.200 -0.777 0.000 1.192 145 S HN 0.616 nan 8.310 nan 0.000 0.506 146 G N 0.187 107.669 108.800 -2.197 0.000 2.313 146 G HA2 0.440 4.402 3.960 0.003 0.000 0.296 146 G HA3 0.440 4.402 3.960 0.003 0.000 0.296 146 G C -1.855 172.475 174.900 -0.951 0.000 1.356 146 G CA -0.158 43.868 45.100 -1.789 0.000 0.833 146 G HN 1.277 nan 8.290 nan 0.000 0.552 147 I N -2.013 118.311 120.570 -0.410 0.000 2.892 147 I HA 0.756 4.928 4.170 0.003 0.000 0.306 147 I C -2.573 173.623 176.117 0.132 0.000 1.078 147 I CA -3.015 58.281 61.300 -0.007 0.000 1.032 147 I CB 2.738 40.784 38.000 0.077 0.000 1.229 147 I HN 0.347 nan 8.210 nan 0.000 0.435 148 P HA -0.066 nan 4.420 nan 0.000 0.268 148 P C 0.711 178.082 177.300 0.119 0.000 1.205 148 P CA 0.068 63.307 63.100 0.232 0.000 0.771 148 P CB 0.352 32.096 31.700 0.073 0.000 0.858 149 W N 4.826 126.182 121.300 0.094 0.000 2.350 149 W HA -0.150 4.507 4.660 -0.006 0.000 0.289 149 W C 0.228 176.878 176.519 0.219 0.000 1.215 149 W CA 1.719 59.121 57.345 0.094 0.000 1.236 149 W CB -1.754 27.543 29.460 -0.272 0.000 1.130 149 W HN 0.294 nan 8.180 nan 0.000 0.541 150 D N 0.257 119.992 120.400 -1.109 0.000 2.427 150 D HA -0.024 4.618 4.640 0.003 0.000 0.224 150 D C -0.045 175.986 176.300 -0.449 0.000 1.157 150 D CA -0.326 53.066 54.000 -1.014 0.000 0.828 150 D CB -0.974 38.786 40.800 -1.734 0.000 0.974 150 D HN -0.096 nan 8.370 nan 0.000 0.498 151 D N 2.418 122.673 120.400 -0.243 0.000 2.502 151 D HA -0.052 4.590 4.640 0.003 0.000 0.249 151 D C -1.036 175.199 176.300 -0.109 0.000 1.188 151 D CA -0.972 52.952 54.000 -0.126 0.000 0.890 151 D CB 1.618 42.388 40.800 -0.050 0.000 1.140 151 D HN 0.061 nan 8.370 nan 0.000 0.505 152 P HA -0.111 nan 4.420 nan 0.000 0.225 152 P C 0.611 177.896 177.300 -0.024 0.000 1.148 152 P CA 0.641 63.706 63.100 -0.059 0.000 0.779 152 P CB 0.505 32.176 31.700 -0.047 0.000 0.780 153 D N -0.633 119.757 120.400 -0.017 0.000 2.219 153 D HA -0.072 4.570 4.640 0.003 0.000 0.205 153 D C 1.822 178.130 176.300 0.012 0.000 0.970 153 D CA 0.864 54.868 54.000 0.008 0.000 0.851 153 D CB -0.092 40.714 40.800 0.011 0.000 0.943 153 D HN 0.117 nan 8.370 nan 0.000 0.488 154 I N -1.223 119.339 120.570 -0.013 0.000 2.927 154 I HA 0.178 4.350 4.170 0.003 0.000 0.268 154 I C 1.571 177.683 176.117 -0.007 0.000 1.153 154 I CA 0.729 62.032 61.300 0.005 0.000 1.459 154 I CB -1.249 36.717 38.000 -0.056 0.000 1.149 154 I HN 0.048 nan 8.210 nan 0.000 0.443 155 G N 3.179 111.929 108.800 -0.082 0.000 2.338 155 G HA2 -0.275 3.687 3.960 0.003 0.000 0.296 155 G HA3 -0.275 3.687 3.960 0.003 0.000 0.296 155 G C 0.286 175.036 174.900 -0.250 0.000 1.040 155 G CA -0.002 45.045 45.100 -0.088 0.000 1.004 155 G HN 0.376 nan 8.290 nan 0.000 0.509 156 I N 0.130 120.327 120.570 -0.622 0.000 2.710 156 I HA 0.020 4.192 4.170 0.003 0.000 0.286 156 I C 0.392 176.020 176.117 -0.814 0.000 1.181 156 I CA 0.130 60.601 61.300 -1.383 0.000 1.430 156 I CB 0.485 37.559 38.000 -1.543 0.000 1.367 156 I HN 0.063 nan 8.210 nan 0.000 0.577 157 D N 6.738 126.691 120.400 -0.745 0.000 2.713 157 D HA 0.072 4.713 4.640 0.003 0.000 0.229 157 D C -0.534 175.589 176.300 -0.294 0.000 1.136 157 D CA -0.064 53.801 54.000 -0.225 0.000 1.010 157 D CB -0.005 40.850 40.800 0.091 0.000 1.084 157 D HN 0.310 nan 8.370 nan 0.000 0.495 158 W N 2.468 123.677 121.300 -0.151 0.000 2.322 158 W HA 0.105 4.767 4.660 0.003 0.000 0.328 158 W C -1.265 175.111 176.519 -0.238 0.000 1.395 158 W CA -1.542 55.704 57.345 -0.165 0.000 1.267 158 W CB 0.227 29.718 29.460 0.051 0.000 1.259 158 W HN 0.165 nan 8.180 nan 0.000 0.560 159 P HA -0.011 nan 4.420 nan 0.000 0.235 159 P C 0.616 177.894 177.300 -0.036 0.000 1.765 159 P CA 0.370 63.371 63.100 -0.166 0.000 1.034 159 P CB -0.212 31.299 31.700 -0.316 0.000 1.984 160 L N 0.151 121.389 121.223 0.025 0.000 2.349 160 L HA -0.141 4.201 4.340 0.003 0.000 0.220 160 L C 2.455 179.323 176.870 -0.003 0.000 1.130 160 L CA 1.086 55.936 54.840 0.017 0.000 0.791 160 L CB -0.724 41.367 42.059 0.053 0.000 0.918 160 L HN 0.242 nan 8.230 nan 0.000 0.444 161 E N 1.051 121.248 120.200 -0.005 0.000 2.204 161 E HA -0.182 4.170 4.350 0.003 0.000 0.194 161 E C 1.952 178.546 176.600 -0.010 0.000 0.989 161 E CA 1.068 57.464 56.400 -0.006 0.000 0.824 161 E CB 0.043 29.739 29.700 -0.006 0.000 0.756 161 E HN 0.527 nan 8.360 nan 0.000 0.477 162 M N 0.691 120.283 119.600 -0.014 0.000 2.618 162 M HA 0.031 4.513 4.480 0.003 0.000 0.240 162 M C 0.591 176.887 176.300 -0.006 0.000 1.123 162 M CA 0.071 55.367 55.300 -0.007 0.000 1.060 162 M CB 0.423 33.021 32.600 -0.003 0.000 1.535 162 M HN -0.114 nan 8.290 nan 0.000 0.507 163 V N -4.778 115.125 119.914 -0.018 0.000 3.040 163 V HA 0.450 4.572 4.120 0.003 0.000 0.312 163 V C -0.193 175.880 176.094 -0.034 0.000 1.115 163 V CA -0.974 61.309 62.300 -0.028 0.000 0.998 163 V CB 1.994 33.787 31.823 -0.050 0.000 1.042 163 V HN -0.023 nan 8.190 nan 0.000 0.433 164 D N 1.531 121.910 120.400 -0.036 0.000 2.154 164 D HA 0.045 4.687 4.640 0.003 0.000 0.211 164 D C 0.155 176.426 176.300 -0.048 0.000 0.977 164 D CA 1.790 55.770 54.000 -0.034 0.000 0.869 164 D CB 0.126 40.909 40.800 -0.028 0.000 1.022 164 D HN 0.965 nan 8.370 nan 0.000 0.461 165 D N 0.096 120.459 120.400 -0.063 0.000 2.299 165 D HA 0.362 5.004 4.640 0.003 0.000 0.243 165 D C -0.747 175.477 176.300 -0.127 0.000 0.982 165 D CA -0.790 53.161 54.000 -0.082 0.000 0.924 165 D CB 1.948 42.705 40.800 -0.072 0.000 1.238 165 D HN -0.135 nan 8.370 nan 0.000 0.484 166 L N 0.623 121.745 121.223 -0.169 0.000 2.282 166 L HA 0.471 4.813 4.340 0.003 0.000 0.288 166 L C -0.759 175.956 176.870 -0.258 0.000 1.033 166 L CA -0.588 54.088 54.840 -0.274 0.000 0.807 166 L CB 0.819 42.650 42.059 -0.380 0.000 1.209 166 L HN 0.430 nan 8.230 nan 0.000 0.423 167 I N 6.753 127.161 120.570 -0.270 0.000 2.390 167 I HA 0.421 4.593 4.170 0.003 0.000 0.283 167 I C -0.675 175.274 176.117 -0.280 0.000 1.016 167 I CA -0.198 60.969 61.300 -0.222 0.000 1.151 167 I CB 0.889 38.795 38.000 -0.157 0.000 1.293 167 I HN 0.431 nan 8.210 nan 0.000 0.458 168 I N 4.934 125.342 120.570 -0.270 0.000 2.533 168 I HA 0.270 4.442 4.170 0.003 0.000 0.290 168 I C 0.509 176.522 176.117 -0.173 0.000 1.056 168 I CA -0.666 60.467 61.300 -0.278 0.000 1.057 168 I CB 2.305 40.075 38.000 -0.383 0.000 1.240 168 I HN 0.564 nan 8.210 nan 0.000 0.423 169 S N 2.915 118.532 115.700 -0.139 0.000 2.569 169 S HA 0.008 4.480 4.470 0.003 0.000 0.274 169 S C 0.964 175.493 174.600 -0.117 0.000 1.353 169 S CA -0.132 58.006 58.200 -0.104 0.000 1.023 169 S CB 1.377 64.534 63.200 -0.071 0.000 0.876 169 S HN 0.742 nan 8.310 nan 0.000 0.540 170 E N 1.385 121.516 120.200 -0.115 0.000 2.110 170 E HA -0.167 4.185 4.350 0.003 0.000 0.193 170 E C 1.928 178.405 176.600 -0.206 0.000 0.988 170 E CA 1.803 58.125 56.400 -0.130 0.000 0.804 170 E CB -0.267 29.368 29.700 -0.109 0.000 0.745 170 E HN 0.802 nan 8.360 nan 0.000 0.458 171 K N 0.040 120.293 120.400 -0.244 0.000 2.057 171 K HA -0.171 4.151 4.320 0.003 0.000 0.207 171 K C 1.042 177.227 176.600 -0.690 0.000 1.049 171 K CA 1.740 57.759 56.287 -0.447 0.000 0.931 171 K CB -0.099 32.199 32.500 -0.335 0.000 0.714 171 K HN 0.079 nan 8.250 nan 0.000 0.440 172 D N 0.117 120.327 120.400 -0.317 0.000 2.348 172 D HA -0.041 4.601 4.640 0.003 0.000 0.216 172 D C 1.101 177.357 176.300 -0.074 0.000 0.970 172 D CA 0.694 54.617 54.000 -0.127 0.000 0.889 172 D CB 0.171 41.041 40.800 0.116 0.000 0.912 172 D HN 0.220 nan 8.370 nan 0.000 0.524 173 R N -0.222 120.194 120.500 -0.139 0.000 2.393 173 R HA 0.241 4.583 4.340 0.003 0.000 0.244 173 R C 0.527 176.778 176.300 -0.081 0.000 0.920 173 R CA 0.059 56.146 56.100 -0.023 0.000 1.076 173 R CB 0.237 30.523 30.300 -0.024 0.000 1.119 173 R HN 0.084 nan 8.270 nan 0.000 0.524 174 N N -0.646 117.906 118.700 -0.247 0.000 2.241 174 N HA 0.077 4.819 4.740 0.003 0.000 0.238 174 N C -0.956 174.457 175.510 -0.162 0.000 1.244 174 N CA -0.429 52.496 53.050 -0.208 0.000 0.880 174 N CB 0.602 38.941 38.487 -0.246 0.000 1.179 174 N HN 0.050 nan 8.380 nan 0.000 0.513 175 W N 1.863 123.188 121.300 0.042 0.000 2.202 175 W HA 0.241 4.903 4.660 0.003 0.000 0.332 175 W C 0.461 177.000 176.519 0.033 0.000 1.263 175 W CA -0.684 56.685 57.345 0.039 0.000 1.223 175 W CB 0.587 30.083 29.460 0.059 0.000 1.128 175 W HN -0.283 nan 8.180 nan 0.000 0.573 176 K N 3.276 123.870 120.400 0.323 0.000 2.218 176 K HA 0.256 4.578 4.320 0.003 0.000 0.276 176 K C -2.272 174.424 176.600 0.160 0.000 1.022 176 K CA -1.478 54.918 56.287 0.182 0.000 0.946 176 K CB -0.077 32.511 32.500 0.145 0.000 1.000 176 K HN -0.025 nan 8.250 nan 0.000 0.468 177 P HA -0.022 nan 4.420 nan 0.000 0.269 177 P C 0.460 177.795 177.300 0.059 0.000 1.215 177 P CA -0.384 62.755 63.100 0.066 0.000 0.780 177 P CB 0.528 32.248 31.700 0.033 0.000 0.898 178 L N 3.305 124.552 121.223 0.039 0.000 2.081 178 L HA -0.192 4.150 4.340 0.003 0.000 0.212 178 L C 2.321 179.210 176.870 0.031 0.000 1.080 178 L CA 1.927 56.781 54.840 0.023 0.000 0.754 178 L CB -0.768 41.288 42.059 -0.006 0.000 0.893 178 L HN 0.315 nan 8.230 nan 0.000 0.433 179 R N -0.729 119.794 120.500 0.038 0.000 2.152 179 R HA -0.202 4.140 4.340 0.003 0.000 0.232 179 R C 2.263 178.589 176.300 0.043 0.000 1.117 179 R CA 1.697 57.823 56.100 0.044 0.000 0.981 179 R CB -0.154 30.168 30.300 0.037 0.000 0.870 179 R HN 0.645 nan 8.270 nan 0.000 0.451 180 E N -0.557 119.669 120.200 0.044 0.000 2.190 180 E HA -0.082 4.270 4.350 0.003 0.000 0.191 180 E C 0.025 176.656 176.600 0.052 0.000 0.978 180 E CA 0.473 56.902 56.400 0.048 0.000 0.839 180 E CB 0.246 29.977 29.700 0.051 0.000 0.787 180 E HN 0.289 nan 8.360 nan 0.000 0.473 181 N N 1.212 119.945 118.700 0.055 0.000 2.765 181 N HA 0.206 4.948 4.740 0.003 0.000 0.277 181 N C -2.732 172.788 175.510 0.016 0.000 1.750 181 N CA -1.698 51.385 53.050 0.055 0.000 0.827 181 N CB 1.034 39.576 38.487 0.090 0.000 1.200 181 N HN 0.001 nan 8.380 nan 0.000 0.494 182 P HA 0.023 nan 4.420 nan 0.000 0.267 182 P C -0.383 176.741 177.300 -0.293 0.000 1.205 182 P CA 0.033 63.047 63.100 -0.144 0.000 0.765 182 P CB 1.358 33.018 31.700 -0.067 0.000 0.828 183 V N 1.635 121.262 119.914 -0.479 0.000 2.823 183 V HA 0.573 4.695 4.120 0.003 0.000 0.312 183 V C -1.351 174.298 176.094 -0.742 0.000 1.072 183 V CA -1.019 61.006 62.300 -0.458 0.000 0.937 183 V CB 1.896 33.569 31.823 -0.251 0.000 1.013 183 V HN 0.373 nan 8.190 nan 0.000 0.430 184 Y N 3.944 124.237 120.300 -0.012 0.000 2.526 184 Y HA 0.653 5.205 4.550 0.004 0.000 0.328 184 Y C 0.160 176.035 175.900 -0.043 0.000 0.995 184 Y CA -0.654 57.436 58.100 -0.016 0.000 1.304 184 Y CB 1.353 39.754 38.460 -0.100 0.000 1.096 184 Y HN 0.576 nan 8.280 nan 0.000 0.499 185 L N 0.000 121.224 121.223 0.001 0.000 2.949 185 L HA 0.000 4.342 4.340 0.003 0.000 0.249 185 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 185 L CB 0.000 41.972 42.059 -0.144 0.000 0.961 185 L HN 0.000 nan 8.230 nan 0.000 0.502