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 1r1d_1_A DATA FIRST_RESID 5 DATA SEQUENCE PPKPFFFEAG ERAVLLLHGF TGNSADVRXL GRFLESKGYT CHAPIYKGHG DATA SEQUENCE VPPEELVHTG PDDWWQDVXN GYQFLKNKGY EKIAVAGLSL GGVFSLKLGY DATA SEQUENCE TVPIEGIVTX CAPXYIKSEE TXYEGVLEYA REYKKREGKS EEQIEQEXER DATA SEQUENCE FKQTPXKTLK ALQELIADVR AHLDLVYAPT FVVQARHDEX INPDSANIIY DATA SEQUENCE NEIESPVKQI KWYEQSGHVI TLDQEKDQLH EDIYAFLESL DW 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 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.326 177.300 0.044 0.000 1.155 5 P CA 0.000 63.127 63.100 0.045 0.000 0.800 5 P CB 0.000 31.726 31.700 0.043 0.000 0.726 6 P HA 0.247 nan 4.420 nan 0.000 0.267 6 P C -0.521 176.797 177.300 0.030 0.000 1.201 6 P CA 0.235 63.354 63.100 0.031 0.000 0.775 6 P CB 1.439 33.141 31.700 0.003 0.000 0.854 7 K N 1.328 121.752 120.400 0.040 0.000 2.477 7 K HA 0.465 4.781 4.320 -0.007 0.000 0.255 7 K C -2.626 173.981 176.600 0.011 0.000 0.952 7 K CA -1.971 54.336 56.287 0.034 0.000 0.826 7 K CB 2.071 34.610 32.500 0.066 0.000 1.331 7 K HN 0.348 nan 8.250 nan 0.000 0.437 8 P HA 0.198 nan 4.420 nan 0.000 0.272 8 P C -0.659 176.606 177.300 -0.058 0.000 1.223 8 P CA -0.142 62.856 63.100 -0.171 0.000 0.784 8 P CB 0.249 31.841 31.700 -0.181 0.000 0.923 9 F N 0.229 120.087 119.950 -0.154 0.000 2.631 9 F HA 0.784 5.307 4.527 -0.008 0.000 0.328 9 F C -1.519 174.241 175.800 -0.066 0.000 1.067 9 F CA -1.966 55.933 58.000 -0.168 0.000 0.969 9 F CB 1.324 40.070 39.000 -0.423 0.000 1.332 9 F HN 0.160 nan 8.300 nan 0.000 0.490 10 F N 3.284 123.340 119.950 0.177 0.000 3.090 10 F HA 0.531 5.054 4.527 -0.008 0.000 0.381 10 F C -2.312 173.675 175.800 0.310 0.000 1.231 10 F CA -2.110 56.014 58.000 0.207 0.000 1.177 10 F CB 0.495 39.635 39.000 0.233 0.000 1.598 10 F HN 0.331 nan 8.300 nan 0.000 0.589 11 F N 3.516 123.485 119.950 0.032 0.000 2.404 11 F HA 0.328 4.850 4.527 -0.008 0.000 0.359 11 F C 0.775 176.325 175.800 -0.417 0.000 1.134 11 F CA -0.870 57.003 58.000 -0.211 0.000 1.160 11 F CB 0.364 39.293 39.000 -0.118 0.000 1.186 11 F HN 0.418 nan 8.300 nan 0.000 0.526 12 E N 1.809 121.761 120.200 -0.414 0.000 2.289 12 E HA 0.596 4.941 4.350 -0.007 0.000 0.278 12 E C -0.194 176.332 176.600 -0.124 0.000 1.032 12 E CA -0.068 56.102 56.400 -0.384 0.000 0.854 12 E CB 0.962 30.430 29.700 -0.387 0.000 1.046 12 E HN 0.814 nan 8.360 nan 0.000 0.409 13 A N 3.119 125.911 122.820 -0.047 0.000 3.659 13 A HA 0.636 4.952 4.320 -0.007 0.000 0.161 13 A C 0.453 178.037 177.584 -0.001 0.000 0.887 13 A CA 0.007 52.022 52.037 -0.037 0.000 1.478 13 A CB -0.276 18.692 19.000 -0.053 0.000 2.236 13 A HN 0.668 nan 8.150 nan 0.000 0.915 14 G N -0.429 108.335 108.800 -0.059 0.000 2.590 14 G HA2 0.350 4.305 3.960 -0.007 0.000 0.276 14 G HA3 0.350 4.305 3.960 -0.007 0.000 0.276 14 G C 0.639 175.559 174.900 0.034 0.000 1.337 14 G CA 0.715 45.770 45.100 -0.076 0.000 1.030 14 G HN 0.822 nan 8.290 nan 0.000 0.534 15 E N -0.522 119.669 120.200 -0.015 0.000 2.427 15 E HA -0.043 4.303 4.350 -0.007 0.000 0.196 15 E C 0.673 177.338 176.600 0.108 0.000 1.028 15 E CA 0.203 56.665 56.400 0.104 0.000 0.864 15 E CB 0.057 29.762 29.700 0.009 0.000 0.813 15 E HN 0.401 nan 8.360 nan 0.000 0.514 16 R N 1.010 121.382 120.500 -0.214 0.000 2.298 16 R HA 0.507 4.843 4.340 -0.007 0.000 0.310 16 R C -0.390 175.863 176.300 -0.077 0.000 1.068 16 R CA 0.101 55.934 56.100 -0.446 0.000 0.957 16 R CB 1.418 30.938 30.300 -1.299 0.000 1.003 16 R HN 0.110 nan 8.270 nan 0.000 0.454 17 A N 2.913 125.836 122.820 0.172 0.000 2.350 17 A HA 0.621 4.937 4.320 -0.007 0.000 0.324 17 A C -0.765 177.031 177.584 0.352 0.000 1.118 17 A CA -0.685 51.442 52.037 0.149 0.000 0.783 17 A CB 1.513 20.469 19.000 -0.073 0.000 1.236 17 A HN 0.453 nan 8.150 nan 0.000 0.457 18 V N 2.810 122.894 119.914 0.283 0.000 2.483 18 V HA 0.362 4.478 4.120 -0.007 0.000 0.297 18 V C -0.674 175.547 176.094 0.211 0.000 1.027 18 V CA -0.495 61.977 62.300 0.287 0.000 0.855 18 V CB 1.327 33.309 31.823 0.264 0.000 0.995 18 V HN 0.839 nan 8.190 nan 0.000 0.424 19 L N 6.678 128.015 121.223 0.190 0.000 2.281 19 L HA 0.538 4.874 4.340 -0.007 0.000 0.285 19 L C -0.589 176.312 176.870 0.052 0.000 1.074 19 L CA 0.379 55.284 54.840 0.109 0.000 0.817 19 L CB 0.613 42.758 42.059 0.144 0.000 1.168 19 L HN 0.550 nan 8.230 nan 0.000 0.434 20 L N 6.794 127.988 121.223 -0.049 0.000 2.287 20 L HA 0.479 4.815 4.340 -0.007 0.000 0.287 20 L C -0.752 176.042 176.870 -0.126 0.000 1.022 20 L CA -0.475 54.338 54.840 -0.044 0.000 0.814 20 L CB 1.214 43.272 42.059 -0.001 0.000 1.217 20 L HN 0.528 nan 8.230 nan 0.000 0.420 21 L N 3.329 124.524 121.223 -0.047 0.000 2.313 21 L HA 0.438 4.773 4.340 -0.007 0.000 0.283 21 L C 0.021 176.848 176.870 -0.072 0.000 1.013 21 L CA -0.901 53.902 54.840 -0.061 0.000 0.816 21 L CB 1.403 43.525 42.059 0.105 0.000 1.236 21 L HN 0.654 nan 8.230 nan 0.000 0.419 22 H N 1.104 120.021 119.070 -0.254 0.000 2.408 22 H HA 0.724 5.276 4.556 -0.007 0.000 0.345 22 H C 0.308 175.585 175.328 -0.084 0.000 1.547 22 H CA -0.370 55.540 56.048 -0.229 0.000 1.447 22 H CB 0.599 30.144 29.762 -0.363 0.000 1.686 22 H HN 0.540 nan 8.280 nan 0.000 0.625 23 G N -1.145 107.725 108.800 0.117 0.000 2.552 23 G HA2 0.309 4.265 3.960 -0.007 0.000 0.318 23 G HA3 0.309 4.265 3.960 -0.007 0.000 0.318 23 G C -1.255 173.767 174.900 0.204 0.000 1.240 23 G CA -0.921 44.272 45.100 0.156 0.000 1.002 23 G HN 0.596 nan 8.290 nan 0.000 0.493 24 F N 1.594 121.544 119.950 -0.000 0.000 2.578 24 F HA 0.296 4.819 4.527 -0.006 0.000 0.381 24 F C 1.662 177.440 175.800 -0.036 0.000 1.069 24 F CA 0.866 58.840 58.000 -0.043 0.000 1.231 24 F CB 0.070 39.025 39.000 -0.075 0.000 1.086 24 F HN 1.071 nan 8.300 nan 0.000 0.564 25 T N 1.154 115.429 114.554 -0.465 0.000 6.412 25 T HA -0.168 4.177 4.350 -0.007 0.000 0.279 25 T C 0.469 174.863 174.700 -0.509 0.000 2.177 25 T CA 0.715 62.197 62.100 -1.030 0.000 3.599 25 T CB -2.335 65.619 68.868 -1.523 0.000 1.259 25 T HN 1.364 nan 8.240 nan 0.000 1.146 26 G N 1.411 110.170 108.800 -0.069 0.000 2.583 26 G HA2 0.736 4.691 3.960 -0.007 0.000 0.280 26 G HA3 0.736 4.691 3.960 -0.007 0.000 0.280 26 G C -0.236 174.463 174.900 -0.334 0.000 1.376 26 G CA -0.289 44.757 45.100 -0.090 0.000 1.043 26 G HN 1.259 nan 8.290 nan 0.000 0.538 27 N N -4.151 114.205 118.700 -0.573 0.000 3.277 27 N HA 0.221 4.957 4.740 -0.007 0.000 0.278 27 N C 0.803 175.943 175.510 -0.616 0.000 1.544 27 N CA 0.139 52.597 53.050 -0.988 0.000 0.869 27 N CB 0.742 38.983 38.487 -0.411 0.000 1.584 27 N HN 0.435 nan 8.380 nan 0.000 0.564 28 S N -1.585 113.852 115.700 -0.440 0.000 2.440 28 S HA -0.166 4.300 4.470 -0.007 0.000 0.238 28 S C 1.781 176.401 174.600 0.034 0.000 1.010 28 S CA 0.927 59.020 58.200 -0.178 0.000 0.972 28 S CB -1.035 62.053 63.200 -0.187 0.000 0.774 28 S HN 0.806 nan 8.310 nan 0.000 0.501 29 A N 2.170 124.988 122.820 -0.003 0.000 2.019 29 A HA -0.091 4.225 4.320 -0.007 0.000 0.219 29 A C 1.791 179.405 177.584 0.050 0.000 1.164 29 A CA 1.465 53.533 52.037 0.052 0.000 0.644 29 A CB -0.574 18.438 19.000 0.021 0.000 0.805 29 A HN 0.526 nan 8.150 nan 0.000 0.449 30 D N -0.596 119.810 120.400 0.009 0.000 2.348 30 D HA -0.035 4.601 4.640 -0.007 0.000 0.216 30 D C 1.468 177.800 176.300 0.055 0.000 0.970 30 D CA 1.566 55.577 54.000 0.019 0.000 0.889 30 D CB 0.184 40.980 40.800 -0.007 0.000 0.912 30 D HN 0.540 nan 8.370 nan 0.000 0.524 31 V N -2.413 117.564 119.914 0.106 0.000 3.252 31 V HA 0.288 4.404 4.120 -0.007 0.000 0.320 31 V C 0.781 177.040 176.094 0.276 0.000 1.459 31 V CA -0.702 61.690 62.300 0.153 0.000 1.095 31 V CB 0.070 31.964 31.823 0.118 0.000 0.997 31 V HN -0.180 nan 8.190 nan 0.000 0.469 35 G N 0.467 109.362 108.800 0.158 0.000 2.408 35 G HA2 -0.167 3.789 3.960 -0.007 0.000 0.217 35 G HA3 -0.167 3.789 3.960 -0.007 0.000 0.217 35 G C 1.495 176.560 174.900 0.275 0.000 1.150 35 G CA 0.785 46.051 45.100 0.277 0.000 0.776 35 G HN 0.190 nan 8.290 nan 0.000 0.542 36 R N -0.403 120.153 120.500 0.094 0.000 2.092 36 R HA 0.044 4.380 4.340 -0.007 0.000 0.231 36 R C 2.192 178.437 176.300 -0.091 0.000 1.119 36 R CA 0.643 56.652 56.100 -0.152 0.000 0.970 36 R CB -0.979 29.178 30.300 -0.239 0.000 0.864 36 R HN 0.476 nan 8.270 nan 0.000 0.440 37 F N 1.062 120.888 119.950 -0.208 0.000 2.102 37 F HA -0.207 4.315 4.527 -0.007 0.000 0.298 37 F C 1.866 177.579 175.800 -0.145 0.000 1.105 37 F CA 1.237 59.102 58.000 -0.226 0.000 1.239 37 F CB -0.184 38.553 39.000 -0.437 0.000 0.991 37 F HN -0.106 nan 8.300 nan 0.000 0.474 38 L N 0.724 122.033 121.223 0.145 0.000 2.131 38 L HA -0.184 4.152 4.340 -0.007 0.000 0.210 38 L C 2.400 179.335 176.870 0.108 0.000 1.092 38 L CA 1.904 56.834 54.840 0.150 0.000 0.759 38 L CB -1.215 40.968 42.059 0.206 0.000 0.903 38 L HN 0.321 nan 8.230 nan 0.000 0.435 39 E N -0.367 119.865 120.200 0.053 0.000 2.051 39 E HA -0.242 4.103 4.350 -0.007 0.000 0.192 39 E C 2.307 178.837 176.600 -0.117 0.000 0.991 39 E CA 1.492 57.892 56.400 -0.000 0.000 0.799 39 E CB -0.044 29.622 29.700 -0.057 0.000 0.748 39 E HN 0.523 nan 8.360 nan 0.000 0.449 40 S N 0.234 115.804 115.700 -0.217 0.000 2.419 40 S HA -0.112 4.353 4.470 -0.007 0.000 0.235 40 S C 1.590 176.010 174.600 -0.301 0.000 1.019 40 S CA 0.901 58.935 58.200 -0.276 0.000 0.982 40 S CB -0.139 62.848 63.200 -0.355 0.000 0.789 40 S HN 0.108 nan 8.310 nan 0.000 0.490 41 K N 0.971 121.170 120.400 -0.336 0.000 2.476 41 K HA 0.274 4.590 4.320 -0.007 0.000 0.196 41 K C 1.323 177.862 176.600 -0.102 0.000 1.025 41 K CA 0.570 56.673 56.287 -0.307 0.000 1.138 41 K CB -0.338 31.835 32.500 -0.545 0.000 0.860 41 K HN 0.640 nan 8.250 nan 0.000 0.515 42 G N 0.918 109.649 108.800 -0.114 0.000 2.157 42 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.248 42 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.248 42 G C -0.432 174.329 174.900 -0.232 0.000 0.979 42 G CA -0.233 44.767 45.100 -0.168 0.000 0.650 42 G HN 0.301 nan 8.290 nan 0.000 0.529 43 Y N 1.445 121.711 120.300 -0.057 0.000 2.341 43 Y HA 0.542 5.088 4.550 -0.007 0.000 0.340 43 Y C 1.153 177.051 175.900 -0.003 0.000 0.997 43 Y CA 0.192 58.273 58.100 -0.032 0.000 1.149 43 Y CB 1.527 40.013 38.460 0.043 0.000 1.171 43 Y HN 0.202 nan 8.280 nan 0.000 0.494 44 T N 2.541 117.137 114.554 0.070 0.000 2.884 44 T HA 0.441 4.786 4.350 -0.007 0.000 0.298 44 T C -0.294 174.477 174.700 0.119 0.000 0.998 44 T CA -0.413 61.701 62.100 0.024 0.000 1.124 44 T CB -0.140 68.639 68.868 -0.149 0.000 0.931 44 T HN 0.680 nan 8.240 nan 0.000 0.531 45 C N 4.127 123.555 119.300 0.214 0.000 2.561 45 C HA 0.756 5.212 4.460 -0.007 0.000 0.319 45 C C -0.555 174.671 174.990 0.394 0.000 1.198 45 C CA -0.680 58.518 59.018 0.299 0.000 1.665 45 C CB 0.923 28.883 27.740 0.367 0.000 2.258 45 C HN 1.118 nan 8.230 nan 0.000 0.493 46 H N 0.715 119.867 119.070 0.136 0.000 2.782 46 H HA 0.669 5.221 4.556 -0.007 0.000 0.347 46 H C -0.875 174.210 175.328 -0.405 0.000 1.038 46 H CA -0.082 55.926 56.048 -0.066 0.000 1.255 46 H CB 1.287 31.047 29.762 -0.003 0.000 1.623 46 H HN 0.893 nan 8.280 nan 0.000 0.525 47 A N 7.596 129.646 122.820 -1.284 0.000 2.340 47 A HA 0.511 4.826 4.320 -0.007 0.000 0.297 47 A C -2.927 173.997 177.584 -1.101 0.000 1.195 47 A CA -1.552 49.718 52.037 -1.277 0.000 0.769 47 A CB 0.976 18.956 19.000 -1.700 0.000 1.163 47 A HN 0.581 nan 8.150 nan 0.000 0.472 48 P HA 0.583 nan 4.420 nan 0.000 0.293 48 P C -0.601 176.510 177.300 -0.316 0.000 1.304 48 P CA -0.408 62.377 63.100 -0.525 0.000 0.767 48 P CB 1.149 32.627 31.700 -0.369 0.000 1.247 49 I N -0.382 120.098 120.570 -0.150 0.000 2.533 49 I HA 0.249 4.415 4.170 -0.007 0.000 0.290 49 I C -0.129 176.062 176.117 0.125 0.000 1.056 49 I CA -1.067 60.206 61.300 -0.044 0.000 1.057 49 I CB 1.419 39.372 38.000 -0.078 0.000 1.240 49 I HN 0.201 nan 8.210 nan 0.000 0.423 50 Y N 3.945 124.366 120.300 0.202 0.000 2.379 50 Y HA 0.144 4.690 4.550 -0.007 0.000 0.337 50 Y C 0.756 176.834 175.900 0.296 0.000 1.238 50 Y CA -0.898 57.251 58.100 0.082 0.000 1.405 50 Y CB 0.212 38.483 38.460 -0.315 0.000 1.310 50 Y HN 0.436 nan 8.280 nan 0.000 0.569 51 K N 0.449 121.202 120.400 0.589 0.000 2.436 51 K HA 0.289 4.605 4.320 -0.007 0.000 0.275 51 K C 1.068 178.062 176.600 0.656 0.000 0.999 51 K CA 1.081 57.665 56.287 0.496 0.000 0.980 51 K CB -0.138 32.596 32.500 0.390 0.000 0.919 51 K HN 0.917 nan 8.250 nan 0.000 0.484 52 G N 2.152 111.205 108.800 0.421 0.000 2.199 52 G HA2 -0.239 3.716 3.960 -0.007 0.000 0.254 52 G HA3 -0.239 3.716 3.960 -0.007 0.000 0.254 52 G C -0.483 174.475 174.900 0.097 0.000 0.982 52 G CA 0.446 45.732 45.100 0.309 0.000 0.632 52 G HN 0.754 nan 8.290 nan 0.000 0.529 53 H N -0.974 118.192 119.070 0.160 0.000 2.533 53 H HA 0.543 5.095 4.556 -0.007 0.000 0.343 53 H C 1.120 176.465 175.328 0.028 0.000 1.160 53 H CA 0.391 56.472 56.048 0.055 0.000 1.218 53 H CB 1.552 31.318 29.762 0.006 0.000 1.566 53 H HN 1.166 nan 8.280 nan 0.000 0.522 54 G N 0.313 109.179 108.800 0.111 0.000 2.160 54 G HA2 -0.162 3.793 3.960 -0.007 0.000 0.251 54 G HA3 -0.162 3.793 3.960 -0.007 0.000 0.251 54 G C -0.110 174.854 174.900 0.108 0.000 1.008 54 G CA 0.608 45.759 45.100 0.085 0.000 0.724 54 G HN 0.859 nan 8.290 nan 0.000 0.514 55 V N -5.014 114.951 119.914 0.085 0.000 3.182 55 V HA 0.918 5.034 4.120 -0.007 0.000 0.308 55 V C -2.535 173.475 176.094 -0.139 0.000 1.240 55 V CA -2.715 59.613 62.300 0.047 0.000 1.063 55 V CB 1.494 33.351 31.823 0.058 0.000 1.076 55 V HN 0.013 nan 8.190 nan 0.000 0.446 56 P HA 0.220 nan 4.420 nan 0.000 0.267 56 P C -2.033 175.027 177.300 -0.401 0.000 1.200 56 P CA -0.888 61.907 63.100 -0.507 0.000 0.772 56 P CB 0.133 31.747 31.700 -0.142 0.000 0.855 57 P HA -0.216 nan 4.420 nan 0.000 0.218 57 P C 0.917 178.338 177.300 0.202 0.000 1.146 57 P CA 1.566 64.544 63.100 -0.203 0.000 0.813 57 P CB 0.195 31.604 31.700 -0.484 0.000 0.778 58 E N 0.453 120.770 120.200 0.196 0.000 2.160 58 E HA -0.169 4.177 4.350 -0.007 0.000 0.195 58 E C 1.911 178.605 176.600 0.157 0.000 0.991 58 E CA 1.118 57.658 56.400 0.233 0.000 0.810 58 E CB -0.643 29.156 29.700 0.166 0.000 0.742 58 E HN 0.506 nan 8.360 nan 0.000 0.466 59 E N -0.311 119.961 120.200 0.120 0.000 2.427 59 E HA -0.074 4.272 4.350 -0.007 0.000 0.196 59 E C 1.675 178.380 176.600 0.176 0.000 1.028 59 E CA 0.068 56.554 56.400 0.144 0.000 0.864 59 E CB 0.078 29.842 29.700 0.108 0.000 0.813 59 E HN 0.152 nan 8.360 nan 0.000 0.514 60 L N 0.447 121.765 121.223 0.159 0.000 2.131 60 L HA -0.097 4.238 4.340 -0.007 0.000 0.206 60 L C 2.093 179.106 176.870 0.238 0.000 1.087 60 L CA 1.045 55.998 54.840 0.188 0.000 0.767 60 L CB -0.136 41.985 42.059 0.104 0.000 0.917 60 L HN -0.110 nan 8.230 nan 0.000 0.441 61 V N -0.070 119.919 119.914 0.125 0.000 2.363 61 V HA -0.373 3.742 4.120 -0.007 0.000 0.254 61 V C 1.778 177.734 176.094 -0.231 0.000 1.074 61 V CA 2.389 64.639 62.300 -0.084 0.000 1.069 61 V CB -1.197 30.401 31.823 -0.375 0.000 0.659 61 V HN 0.642 nan 8.190 nan 0.000 0.455 62 H N -0.571 118.564 119.070 0.108 0.000 2.519 62 H HA 0.231 4.782 4.556 -0.007 0.000 0.289 62 H C 0.872 176.252 175.328 0.087 0.000 1.040 62 H CA 0.461 56.553 56.048 0.073 0.000 1.165 62 H CB -0.050 29.737 29.762 0.042 0.000 1.462 62 H HN 0.605 nan 8.280 nan 0.000 0.555 63 T N -2.089 112.596 114.554 0.218 0.000 2.918 63 T HA 0.757 5.102 4.350 -0.007 0.000 0.286 63 T C 0.609 175.297 174.700 -0.021 0.000 1.026 63 T CA -0.583 61.620 62.100 0.173 0.000 1.031 63 T CB 2.546 71.686 68.868 0.454 0.000 1.046 63 T HN 0.226 nan 8.240 nan 0.000 0.479 64 G N 0.533 108.992 108.800 -0.567 0.000 2.788 64 G HA2 0.638 4.594 3.960 -0.007 0.000 0.293 64 G HA3 0.638 4.594 3.960 -0.007 0.000 0.293 64 G C -2.286 171.540 174.900 -1.791 0.000 1.392 64 G CA -1.491 42.966 45.100 -1.072 0.000 0.810 64 G HN 0.445 nan 8.290 nan 0.000 0.508 65 P HA -0.099 nan 4.420 nan 0.000 0.218 65 P C 0.663 177.826 177.300 -0.227 0.000 1.146 65 P CA 1.157 63.967 63.100 -0.483 0.000 0.813 65 P CB 0.282 31.918 31.700 -0.107 0.000 0.778 66 D N -0.148 120.091 120.400 -0.268 0.000 2.178 66 D HA -0.127 4.508 4.640 -0.007 0.000 0.201 66 D C 1.621 177.866 176.300 -0.092 0.000 0.980 66 D CA 0.993 54.929 54.000 -0.107 0.000 0.842 66 D CB -0.410 40.329 40.800 -0.102 0.000 0.948 66 D HN 0.252 nan 8.370 nan 0.000 0.472 67 D N -0.317 119.935 120.400 -0.247 0.000 2.120 67 D HA -0.096 4.540 4.640 -0.007 0.000 0.202 67 D C 2.167 178.453 176.300 -0.023 0.000 0.972 67 D CA 0.463 54.385 54.000 -0.130 0.000 0.837 67 D CB -0.313 40.415 40.800 -0.121 0.000 0.989 67 D HN 0.335 nan 8.370 nan 0.000 0.469 68 W N 1.210 122.488 121.300 -0.036 0.000 2.363 68 W HA -0.098 4.558 4.660 -0.007 0.000 0.296 68 W C 2.237 178.400 176.519 -0.593 0.000 1.212 68 W CA -0.197 56.945 57.345 -0.338 0.000 1.260 68 W CB -1.566 27.609 29.460 -0.475 0.000 1.131 68 W HN 0.203 nan 8.180 nan 0.000 0.530 69 W N 1.603 122.605 121.300 -0.496 0.000 2.342 69 W HA -0.238 4.418 4.660 -0.008 0.000 0.297 69 W C 1.857 178.176 176.519 -0.333 0.000 1.213 69 W CA 1.413 58.405 57.345 -0.588 0.000 1.251 69 W CB -0.061 29.225 29.460 -0.289 0.000 1.136 69 W HN -0.075 nan 8.180 nan 0.000 0.526 70 Q N 0.582 120.258 119.800 -0.207 0.000 2.084 70 Q HA -0.188 4.148 4.340 -0.007 0.000 0.202 70 Q C 1.668 177.531 176.000 -0.228 0.000 0.978 70 Q CA 1.735 57.405 55.803 -0.221 0.000 0.844 70 Q CB -0.990 27.706 28.738 -0.069 0.000 0.898 70 Q HN 0.408 nan 8.270 nan 0.000 0.426 71 D N 0.144 120.459 120.400 -0.142 0.000 2.144 71 D HA -0.076 4.559 4.640 -0.007 0.000 0.199 71 D C 1.030 177.229 176.300 -0.168 0.000 0.984 71 D CA 0.376 54.336 54.000 -0.065 0.000 0.834 71 D CB 0.069 40.941 40.800 0.120 0.000 0.955 71 D HN 0.022 nan 8.370 nan 0.000 0.465 75 G N 0.353 109.185 108.800 0.053 0.000 2.402 75 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.216 75 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.216 75 G C 1.332 176.398 174.900 0.277 0.000 1.162 75 G CA 1.106 46.300 45.100 0.157 0.000 0.777 75 G HN 0.347 nan 8.290 nan 0.000 0.539 76 Y N 0.829 121.146 120.300 0.028 0.000 2.163 76 Y HA -0.092 4.454 4.550 -0.008 0.000 0.288 76 Y C 2.991 178.935 175.900 0.074 0.000 1.136 76 Y CA 1.997 60.123 58.100 0.043 0.000 1.147 76 Y CB -0.062 38.370 38.460 -0.047 0.000 0.987 76 Y HN 0.110 nan 8.280 nan 0.000 0.509 77 Q N -0.336 119.539 119.800 0.125 0.000 2.124 77 Q HA -0.207 4.128 4.340 -0.007 0.000 0.202 77 Q C 2.241 178.229 176.000 -0.020 0.000 0.977 77 Q CA 1.687 57.498 55.803 0.014 0.000 0.850 77 Q CB -0.913 27.856 28.738 0.052 0.000 0.901 77 Q HN 0.615 nan 8.270 nan 0.000 0.429 78 F N 1.311 121.189 119.950 -0.120 0.000 2.027 78 F HA -0.296 4.227 4.527 -0.007 0.000 0.297 78 F C 2.099 177.741 175.800 -0.264 0.000 1.129 78 F CA 1.614 59.467 58.000 -0.244 0.000 1.195 78 F CB -0.453 38.305 39.000 -0.403 0.000 0.960 78 F HN 0.007 nan 8.300 nan 0.000 0.485 79 L N -0.034 121.201 121.223 0.021 0.000 2.042 79 L HA -0.275 4.061 4.340 -0.007 0.000 0.210 79 L C 2.625 179.498 176.870 0.004 0.000 1.076 79 L CA 1.386 56.232 54.840 0.011 0.000 0.749 79 L CB -0.806 41.288 42.059 0.057 0.000 0.893 79 L HN 0.103 nan 8.230 nan 0.000 0.432 80 K N 0.132 120.441 120.400 -0.152 0.000 2.009 80 K HA -0.139 4.177 4.320 -0.007 0.000 0.210 80 K C 1.840 178.366 176.600 -0.123 0.000 1.049 80 K CA 1.348 57.545 56.287 -0.150 0.000 0.929 80 K CB -0.779 31.582 32.500 -0.232 0.000 0.714 80 K HN 0.321 nan 8.250 nan 0.000 0.440 81 N N 1.268 119.869 118.700 -0.165 0.000 2.272 81 N HA -0.146 4.590 4.740 -0.007 0.000 0.185 81 N C 1.465 176.844 175.510 -0.218 0.000 1.014 81 N CA 0.922 53.862 53.050 -0.183 0.000 0.870 81 N CB -0.145 38.216 38.487 -0.209 0.000 0.975 81 N HN 0.050 nan 8.380 nan 0.000 0.433 82 K N -0.176 120.075 120.400 -0.249 0.000 2.525 82 K HA 0.097 4.413 4.320 -0.007 0.000 0.192 82 K C 0.965 177.428 176.600 -0.228 0.000 1.029 82 K CA 0.502 56.662 56.287 -0.212 0.000 1.029 82 K CB -0.295 32.129 32.500 -0.128 0.000 0.814 82 K HN 0.280 nan 8.250 nan 0.000 0.503 83 G N -0.903 107.771 108.800 -0.209 0.000 2.194 83 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.236 83 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.236 83 G C -0.377 174.335 174.900 -0.314 0.000 0.987 83 G CA -0.060 44.875 45.100 -0.275 0.000 0.635 83 G HN 0.256 nan 8.290 nan 0.000 0.520 84 Y N 2.347 122.630 120.300 -0.028 0.000 2.587 84 Y HA 0.333 4.878 4.550 -0.007 0.000 0.344 84 Y C 1.799 177.708 175.900 0.015 0.000 1.061 84 Y CA 0.125 58.236 58.100 0.018 0.000 1.370 84 Y CB 0.606 39.102 38.460 0.059 0.000 1.163 84 Y HN 0.140 nan 8.280 nan 0.000 0.527 85 E N 2.846 123.129 120.200 0.139 0.000 2.047 85 E HA -0.098 4.248 4.350 -0.007 0.000 0.191 85 E C -0.073 176.633 176.600 0.176 0.000 0.987 85 E CA 1.086 57.558 56.400 0.120 0.000 0.799 85 E CB 0.076 29.835 29.700 0.099 0.000 0.752 85 E HN 0.555 nan 8.360 nan 0.000 0.449 86 K N 0.663 121.232 120.400 0.282 0.000 2.244 86 K HA 0.542 4.858 4.320 -0.007 0.000 0.260 86 K C -0.393 176.474 176.600 0.445 0.000 0.951 86 K CA -0.277 56.209 56.287 0.330 0.000 0.826 86 K CB 2.076 34.817 32.500 0.401 0.000 1.108 86 K HN -0.098 nan 8.250 nan 0.000 0.433 87 I N 2.133 122.901 120.570 0.330 0.000 2.498 87 I HA 0.437 4.603 4.170 -0.007 0.000 0.290 87 I C -0.411 175.884 176.117 0.296 0.000 1.032 87 I CA -0.834 60.682 61.300 0.359 0.000 1.073 87 I CB 2.075 40.237 38.000 0.271 0.000 1.251 87 I HN 0.660 nan 8.210 nan 0.000 0.426 88 A N 5.218 128.249 122.820 0.351 0.000 2.269 88 A HA 0.894 5.209 4.320 -0.007 0.000 0.327 88 A C -1.082 176.653 177.584 0.252 0.000 1.112 88 A CA -0.636 51.549 52.037 0.248 0.000 0.865 88 A CB 1.974 21.166 19.000 0.320 0.000 1.227 88 A HN 0.506 nan 8.150 nan 0.000 0.498 89 V N -0.551 119.487 119.914 0.207 0.000 2.777 89 V HA 0.721 4.836 4.120 -0.007 0.000 0.306 89 V C -0.740 175.444 176.094 0.149 0.000 1.112 89 V CA 0.214 62.617 62.300 0.172 0.000 0.917 89 V CB 1.644 33.556 31.823 0.147 0.000 1.018 89 V HN 1.813 nan 8.190 nan 0.000 0.426 90 A N 4.363 127.256 122.820 0.121 0.000 2.343 90 A HA 0.974 5.290 4.320 -0.007 0.000 0.308 90 A C -0.090 177.529 177.584 0.057 0.000 1.092 90 A CA 0.004 52.093 52.037 0.085 0.000 0.751 90 A CB 1.667 20.721 19.000 0.091 0.000 1.203 90 A HN 1.700 nan 8.150 nan 0.000 0.452 91 G N 0.617 109.438 108.800 0.035 0.000 2.542 91 G HA2 0.574 4.529 3.960 -0.007 0.000 0.311 91 G HA3 0.574 4.529 3.960 -0.007 0.000 0.311 91 G C -1.463 173.435 174.900 -0.003 0.000 1.298 91 G CA -0.489 44.636 45.100 0.041 0.000 0.973 91 G HN 0.931 nan 8.290 nan 0.000 0.487 92 L N 2.550 123.774 121.223 0.001 0.000 2.272 92 L HA 0.671 5.007 4.340 -0.007 0.000 0.289 92 L C 0.979 177.844 176.870 -0.008 0.000 1.032 92 L CA 0.938 55.754 54.840 -0.040 0.000 0.810 92 L CB 0.853 42.888 42.059 -0.040 0.000 1.205 92 L HN 1.021 nan 8.230 nan 0.000 0.422 93 S N 3.434 119.113 115.700 -0.034 0.000 4.114 93 S HA -0.338 4.128 4.470 -0.007 0.000 0.618 93 S C 1.064 175.696 174.600 0.052 0.000 1.937 93 S CA 1.446 59.686 58.200 0.065 0.000 4.228 93 S CB -1.407 61.905 63.200 0.187 0.000 0.216 93 S HN 0.965 nan 8.310 nan 0.000 0.528 94 L N 2.913 124.176 121.223 0.067 0.000 2.187 94 L HA 0.118 4.454 4.340 -0.007 0.000 0.213 94 L C 2.393 179.241 176.870 -0.036 0.000 1.100 94 L CA 2.855 57.668 54.840 -0.046 0.000 0.765 94 L CB -1.305 40.723 42.059 -0.051 0.000 0.904 94 L HN 0.699 nan 8.230 nan 0.000 0.437 95 G N -1.242 107.627 108.800 0.114 0.000 2.432 95 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.219 95 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.219 95 G C 1.527 176.514 174.900 0.146 0.000 1.135 95 G CA 0.560 45.793 45.100 0.221 0.000 0.767 95 G HN 0.565 nan 8.290 nan 0.000 0.550 96 G N 0.312 109.141 108.800 0.049 0.000 2.408 96 G HA2 -0.095 3.861 3.960 -0.007 0.000 0.217 96 G HA3 -0.095 3.861 3.960 -0.007 0.000 0.217 96 G C 1.740 176.646 174.900 0.009 0.000 1.150 96 G CA 1.072 46.184 45.100 0.018 0.000 0.776 96 G HN 0.316 nan 8.290 nan 0.000 0.542 97 V N 0.397 120.280 119.914 -0.052 0.000 2.343 97 V HA -0.101 4.015 4.120 -0.007 0.000 0.247 97 V C 2.468 178.522 176.094 -0.067 0.000 1.051 97 V CA 1.335 63.563 62.300 -0.119 0.000 1.036 97 V CB -0.598 31.068 31.823 -0.261 0.000 0.654 97 V HN 0.277 nan 8.190 nan 0.000 0.451 98 F N 0.833 120.801 119.950 0.031 0.000 2.234 98 F HA -0.101 4.421 4.527 -0.008 0.000 0.299 98 F C 2.633 178.503 175.800 0.117 0.000 1.087 98 F CA 1.327 59.393 58.000 0.110 0.000 1.340 98 F CB -0.956 38.149 39.000 0.175 0.000 1.031 98 F HN 0.071 nan 8.300 nan 0.000 0.500 99 S N 0.290 116.134 115.700 0.240 0.000 2.368 99 S HA -0.129 4.337 4.470 -0.007 0.000 0.224 99 S C 2.217 176.863 174.600 0.077 0.000 1.029 99 S CA 0.937 59.223 58.200 0.143 0.000 0.988 99 S CB -0.523 62.740 63.200 0.104 0.000 0.838 99 S HN 0.278 nan 8.310 nan 0.000 0.462 100 L N 1.320 122.570 121.223 0.045 0.000 2.017 100 L HA -0.121 4.215 4.340 -0.007 0.000 0.208 100 L C 2.600 179.380 176.870 -0.151 0.000 1.073 100 L CA 1.332 56.180 54.840 0.013 0.000 0.745 100 L CB -0.425 41.659 42.059 0.041 0.000 0.894 100 L HN 0.245 nan 8.230 nan 0.000 0.432 101 K N 0.217 120.462 120.400 -0.258 0.000 2.026 101 K HA -0.234 4.082 4.320 -0.007 0.000 0.208 101 K C 2.187 178.463 176.600 -0.541 0.000 1.048 101 K CA 1.464 57.289 56.287 -0.771 0.000 0.929 101 K CB -0.156 32.031 32.500 -0.521 0.000 0.713 101 K HN 0.057 nan 8.250 nan 0.000 0.439 102 L N 0.907 122.147 121.223 0.028 0.000 2.079 102 L HA -0.079 4.256 4.340 -0.007 0.000 0.210 102 L C 2.125 178.939 176.870 -0.092 0.000 1.081 102 L CA 2.162 57.041 54.840 0.065 0.000 0.752 102 L CB -0.963 41.108 42.059 0.020 0.000 0.896 102 L HN 0.320 nan 8.230 nan 0.000 0.433 103 G N -0.890 107.865 108.800 -0.074 0.000 2.475 103 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.220 103 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.220 103 G C 1.075 176.023 174.900 0.081 0.000 1.125 103 G CA 1.214 46.321 45.100 0.011 0.000 0.755 103 G HN 0.688 nan 8.290 nan 0.000 0.565 104 Y N -1.265 119.079 120.300 0.074 0.000 2.555 104 Y HA 0.557 5.102 4.550 -0.007 0.000 0.259 104 Y C 1.754 177.683 175.900 0.049 0.000 1.179 104 Y CA 0.053 58.195 58.100 0.069 0.000 1.230 104 Y CB -0.317 38.183 38.460 0.068 0.000 1.146 104 Y HN -0.017 nan 8.280 nan 0.000 0.526 105 T N -0.094 114.494 114.554 0.056 0.000 3.071 105 T HA 0.240 4.585 4.350 -0.007 0.000 0.239 105 T C 0.493 175.199 174.700 0.010 0.000 0.997 105 T CA 0.848 62.991 62.100 0.073 0.000 1.134 105 T CB -0.004 68.926 68.868 0.103 0.000 0.928 105 T HN 0.185 nan 8.240 nan 0.000 0.453 106 V N -0.881 118.977 119.914 -0.093 0.000 3.102 106 V HA 0.701 4.816 4.120 -0.007 0.000 0.312 106 V C -3.278 172.781 176.094 -0.057 0.000 1.135 106 V CA -3.208 59.008 62.300 -0.139 0.000 1.022 106 V CB 1.480 33.009 31.823 -0.490 0.000 1.056 106 V HN -0.137 nan 8.190 nan 0.000 0.436 107 P HA 0.324 nan 4.420 nan 0.000 0.262 107 P C -0.932 176.460 177.300 0.153 0.000 1.199 107 P CA 0.493 63.665 63.100 0.120 0.000 0.763 107 P CB 0.015 31.814 31.700 0.165 0.000 0.790 108 I N 3.021 123.651 120.570 0.100 0.000 2.569 108 I HA 0.148 4.314 4.170 -0.007 0.000 0.290 108 I C 1.226 177.360 176.117 0.028 0.000 1.088 108 I CA -0.621 60.740 61.300 0.102 0.000 1.047 108 I CB 2.092 40.139 38.000 0.078 0.000 1.237 108 I HN 0.273 nan 8.210 nan 0.000 0.421 109 E N 4.258 124.429 120.200 -0.048 0.000 2.072 109 E HA 0.124 4.469 4.350 -0.007 0.000 0.190 109 E C 0.630 177.085 176.600 -0.242 0.000 0.982 109 E CA 0.944 57.181 56.400 -0.272 0.000 0.803 109 E CB 0.322 29.599 29.700 -0.704 0.000 0.755 109 E HN 0.833 nan 8.360 nan 0.000 0.453 110 G N -0.966 107.775 108.800 -0.097 0.000 2.703 110 G HA2 0.548 4.504 3.960 -0.007 0.000 0.294 110 G HA3 0.548 4.504 3.960 -0.007 0.000 0.294 110 G C -1.419 173.603 174.900 0.203 0.000 1.451 110 G CA -0.773 44.363 45.100 0.060 0.000 0.869 110 G HN 0.056 nan 8.290 nan 0.000 0.516 111 I N 0.589 121.336 120.570 0.296 0.000 2.465 111 I HA 0.506 4.671 4.170 -0.007 0.000 0.291 111 I C -0.631 175.602 176.117 0.193 0.000 1.014 111 I CA -1.173 60.253 61.300 0.210 0.000 1.093 111 I CB 2.442 40.524 38.000 0.136 0.000 1.267 111 I HN 0.154 nan 8.210 nan 0.000 0.431 112 V N 4.574 124.560 119.914 0.120 0.000 2.443 112 V HA 0.425 4.540 4.120 -0.007 0.000 0.293 112 V C 0.248 176.299 176.094 -0.072 0.000 1.021 112 V CA -0.472 61.821 62.300 -0.011 0.000 0.848 112 V CB 1.726 33.577 31.823 0.046 0.000 0.998 112 V HN 0.911 nan 8.190 nan 0.000 0.424 116 A N 2.953 125.762 122.820 -0.018 0.000 2.409 116 A HA 0.654 4.970 4.320 -0.007 0.000 0.262 116 A C -1.661 175.954 177.584 0.052 0.000 1.113 116 A CA -0.362 51.683 52.037 0.013 0.000 0.790 116 A CB 0.286 19.271 19.000 -0.025 0.000 1.046 116 A HN 0.414 nan 8.150 nan 0.000 0.496 120 I N 3.679 124.308 120.570 0.099 0.000 2.312 120 I HA 0.298 4.463 4.170 -0.007 0.000 0.291 120 I C -0.205 175.954 176.117 0.070 0.000 1.031 120 I CA -0.462 60.868 61.300 0.050 0.000 1.293 120 I CB 0.803 38.808 38.000 0.008 0.000 1.403 120 I HN 0.388 nan 8.210 nan 0.000 0.484 121 K N 4.205 124.637 120.400 0.053 0.000 2.098 121 K HA 0.344 4.660 4.320 -0.007 0.000 0.257 121 K C 0.271 176.896 176.600 0.042 0.000 0.999 121 K CA -0.543 55.775 56.287 0.052 0.000 0.924 121 K CB 1.286 33.817 32.500 0.051 0.000 1.028 121 K HN 0.713 nan 8.250 nan 0.000 0.466 122 S N 0.290 116.017 115.700 0.045 0.000 2.593 122 S HA 0.048 4.513 4.470 -0.007 0.000 0.269 122 S C 0.923 175.556 174.600 0.055 0.000 1.334 122 S CA -0.451 57.774 58.200 0.042 0.000 1.015 122 S CB 1.111 64.336 63.200 0.042 0.000 0.912 122 S HN 0.639 nan 8.310 nan 0.000 0.541 123 E N 0.919 121.148 120.200 0.048 0.000 2.085 123 E HA -0.189 4.157 4.350 -0.007 0.000 0.194 123 E C 1.764 178.434 176.600 0.117 0.000 0.994 123 E CA 1.632 58.072 56.400 0.065 0.000 0.801 123 E CB -0.152 29.564 29.700 0.027 0.000 0.743 123 E HN 0.755 nan 8.360 nan 0.000 0.453 124 E N 0.404 120.664 120.200 0.099 0.000 2.038 124 E HA -0.105 4.241 4.350 -0.007 0.000 0.195 124 E C 1.082 177.773 176.600 0.152 0.000 1.000 124 E CA 1.007 57.486 56.400 0.132 0.000 0.803 124 E CB -0.564 29.189 29.700 0.088 0.000 0.750 124 E HN 0.087 nan 8.360 nan 0.000 0.448 128 E N 0.385 120.626 120.200 0.068 0.000 2.085 128 E HA -0.132 4.213 4.350 -0.007 0.000 0.194 128 E C 2.114 178.688 176.600 -0.042 0.000 0.994 128 E CA 1.381 57.766 56.400 -0.025 0.000 0.801 128 E CB -0.380 29.340 29.700 0.032 0.000 0.743 128 E HN 0.578 nan 8.360 nan 0.000 0.453 129 G N 0.851 109.669 108.800 0.030 0.000 2.418 129 G HA2 -0.239 3.716 3.960 -0.007 0.000 0.217 129 G HA3 -0.239 3.716 3.960 -0.007 0.000 0.217 129 G C 1.740 176.646 174.900 0.009 0.000 1.158 129 G CA 0.689 45.809 45.100 0.033 0.000 0.771 129 G HN 0.134 nan 8.290 nan 0.000 0.545 130 V N 0.862 120.791 119.914 0.026 0.000 2.407 130 V HA -0.098 4.018 4.120 -0.007 0.000 0.248 130 V C 2.904 178.943 176.094 -0.092 0.000 1.055 130 V CA 1.285 63.601 62.300 0.027 0.000 1.049 130 V CB -0.314 31.619 31.823 0.183 0.000 0.662 130 V HN 0.351 nan 8.190 nan 0.000 0.455 131 L N -0.418 120.653 121.223 -0.254 0.000 2.046 131 L HA -0.201 4.135 4.340 -0.007 0.000 0.208 131 L C 2.564 179.303 176.870 -0.220 0.000 1.077 131 L CA 1.746 56.402 54.840 -0.306 0.000 0.747 131 L CB -0.636 41.240 42.059 -0.304 0.000 0.896 131 L HN 0.387 nan 8.230 nan 0.000 0.432 132 E N -0.711 119.416 120.200 -0.121 0.000 2.077 132 E HA -0.278 4.068 4.350 -0.007 0.000 0.193 132 E C 2.031 178.599 176.600 -0.053 0.000 0.989 132 E CA 1.505 57.860 56.400 -0.075 0.000 0.800 132 E CB -0.264 29.418 29.700 -0.030 0.000 0.746 132 E HN 0.421 nan 8.360 nan 0.000 0.452 133 Y N 1.472 121.673 120.300 -0.164 0.000 2.128 133 Y HA -0.256 4.290 4.550 -0.006 0.000 0.284 133 Y C 2.178 177.973 175.900 -0.174 0.000 1.154 133 Y CA 1.458 59.463 58.100 -0.158 0.000 1.149 133 Y CB -0.601 37.736 38.460 -0.205 0.000 0.976 133 Y HN -0.013 nan 8.280 nan 0.000 0.505 134 A N 0.710 123.237 122.820 -0.488 0.000 1.877 134 A HA -0.196 4.120 4.320 -0.007 0.000 0.216 134 A C 2.461 179.783 177.584 -0.437 0.000 1.186 134 A CA 1.846 53.468 52.037 -0.690 0.000 0.620 134 A CB -0.883 17.473 19.000 -1.073 0.000 0.822 134 A HN 0.540 nan 8.150 nan 0.000 0.443 135 R N -0.735 119.565 120.500 -0.333 0.000 2.096 135 R HA -0.151 4.185 4.340 -0.007 0.000 0.235 135 R C 2.199 178.413 176.300 -0.144 0.000 1.127 135 R CA 1.541 57.517 56.100 -0.206 0.000 0.968 135 R CB -0.182 30.021 30.300 -0.162 0.000 0.861 135 R HN 0.536 nan 8.270 nan 0.000 0.440 136 E N -0.168 119.950 120.200 -0.137 0.000 2.106 136 E HA -0.220 4.125 4.350 -0.007 0.000 0.192 136 E C 1.595 178.134 176.600 -0.101 0.000 0.984 136 E CA 1.178 57.522 56.400 -0.093 0.000 0.806 136 E CB -0.284 29.386 29.700 -0.049 0.000 0.750 136 E HN 0.447 nan 8.360 nan 0.000 0.458 137 Y N 1.529 121.644 120.300 -0.307 0.000 2.145 137 Y HA -0.167 4.380 4.550 -0.006 0.000 0.286 137 Y C 2.207 177.982 175.900 -0.208 0.000 1.145 137 Y CA 2.083 60.001 58.100 -0.304 0.000 1.148 137 Y CB 0.073 38.230 38.460 -0.506 0.000 0.981 137 Y HN -0.061 nan 8.280 nan 0.000 0.507 138 K N 0.128 120.541 120.400 0.022 0.000 2.147 138 K HA -0.204 4.112 4.320 -0.007 0.000 0.205 138 K C 2.127 178.676 176.600 -0.085 0.000 1.049 138 K CA 1.526 57.806 56.287 -0.013 0.000 0.936 138 K CB -0.127 32.356 32.500 -0.027 0.000 0.722 138 K HN 0.253 nan 8.250 nan 0.000 0.446 139 K N 1.303 121.644 120.400 -0.098 0.000 2.025 139 K HA -0.093 4.223 4.320 -0.007 0.000 0.207 139 K C 2.023 178.552 176.600 -0.118 0.000 1.049 139 K CA 1.103 57.335 56.287 -0.092 0.000 0.933 139 K CB 0.112 32.565 32.500 -0.079 0.000 0.714 139 K HN -0.001 nan 8.250 nan 0.000 0.438 140 R N 0.526 120.924 120.500 -0.170 0.000 2.193 140 R HA -0.106 4.229 4.340 -0.007 0.000 0.229 140 R C 1.801 177.965 176.300 -0.227 0.000 1.110 140 R CA 1.246 57.225 56.100 -0.202 0.000 0.988 140 R CB -0.026 30.116 30.300 -0.263 0.000 0.871 140 R HN 0.371 nan 8.270 nan 0.000 0.458 141 E N -0.840 119.211 120.200 -0.248 0.000 2.347 141 E HA -0.053 4.293 4.350 -0.007 0.000 0.196 141 E C 1.058 177.593 176.600 -0.109 0.000 1.008 141 E CA 0.616 56.899 56.400 -0.194 0.000 0.852 141 E CB 0.262 29.874 29.700 -0.147 0.000 0.783 141 E HN 0.564 nan 8.360 nan 0.000 0.505 142 G N 1.530 110.273 108.800 -0.094 0.000 2.213 142 G HA2 -0.268 3.687 3.960 -0.007 0.000 0.226 142 G HA3 -0.268 3.687 3.960 -0.007 0.000 0.226 142 G C 0.125 174.996 174.900 -0.047 0.000 0.992 142 G CA -0.005 45.057 45.100 -0.064 0.000 0.632 142 G HN 0.150 nan 8.290 nan 0.000 0.511 143 K N 1.480 121.853 120.400 -0.045 0.000 2.494 143 K HA 0.389 4.704 4.320 -0.007 0.000 0.273 143 K C 1.174 177.757 176.600 -0.029 0.000 0.970 143 K CA 0.693 56.963 56.287 -0.029 0.000 0.963 143 K CB 0.437 32.924 32.500 -0.022 0.000 0.913 143 K HN 0.576 nan 8.250 nan 0.000 0.502 144 S N 0.168 115.856 115.700 -0.021 0.000 2.632 144 S HA 0.032 4.498 4.470 -0.007 0.000 0.271 144 S C 1.135 175.724 174.600 -0.019 0.000 1.260 144 S CA -0.664 57.524 58.200 -0.019 0.000 1.010 144 S CB 1.627 64.819 63.200 -0.014 0.000 0.965 144 S HN 0.713 nan 8.310 nan 0.000 0.534 145 E N 0.756 120.945 120.200 -0.019 0.000 2.187 145 E HA -0.253 4.093 4.350 -0.007 0.000 0.199 145 E C 1.685 178.277 176.600 -0.013 0.000 1.004 145 E CA 2.048 58.437 56.400 -0.018 0.000 0.813 145 E CB -0.303 29.387 29.700 -0.016 0.000 0.736 145 E HN 0.800 nan 8.360 nan 0.000 0.468 146 E N 0.363 120.558 120.200 -0.009 0.000 2.028 146 E HA -0.185 4.160 4.350 -0.007 0.000 0.191 146 E C 2.087 178.686 176.600 -0.001 0.000 0.988 146 E CA 1.745 58.143 56.400 -0.004 0.000 0.799 146 E CB -0.405 29.294 29.700 -0.002 0.000 0.755 146 E HN 0.440 nan 8.360 nan 0.000 0.447 147 Q N -0.432 119.366 119.800 -0.002 0.000 2.079 147 Q HA -0.110 4.226 4.340 -0.007 0.000 0.200 147 Q C 2.031 178.031 176.000 -0.000 0.000 0.974 147 Q CA 1.373 57.177 55.803 0.002 0.000 0.840 147 Q CB -0.066 28.672 28.738 0.001 0.000 0.898 147 Q HN 0.331 nan 8.270 nan 0.000 0.430 148 I N 1.074 121.637 120.570 -0.011 0.000 2.118 148 I HA -0.278 3.888 4.170 -0.007 0.000 0.241 148 I C 2.295 178.402 176.117 -0.016 0.000 1.070 148 I CA 1.481 62.768 61.300 -0.022 0.000 1.327 148 I CB -1.415 36.564 38.000 -0.036 0.000 1.034 148 I HN 0.265 nan 8.210 nan 0.000 0.405 149 E N 0.958 121.152 120.200 -0.010 0.000 2.049 149 E HA -0.285 4.061 4.350 -0.007 0.000 0.198 149 E C 2.219 178.829 176.600 0.015 0.000 1.007 149 E CA 1.909 58.309 56.400 -0.000 0.000 0.809 149 E CB -0.410 29.291 29.700 0.002 0.000 0.749 149 E HN 0.573 nan 8.360 nan 0.000 0.450 150 Q N 0.206 120.016 119.800 0.018 0.000 2.124 150 Q HA -0.139 4.197 4.340 -0.007 0.000 0.202 150 Q C 0.297 176.323 176.000 0.044 0.000 0.977 150 Q CA 1.075 56.896 55.803 0.029 0.000 0.850 150 Q CB -0.014 28.739 28.738 0.024 0.000 0.901 150 Q HN 0.285 nan 8.270 nan 0.000 0.429 154 R N 0.449 121.022 120.500 0.121 0.000 2.066 154 R HA 0.012 4.348 4.340 -0.007 0.000 0.232 154 R C 2.265 178.651 176.300 0.144 0.000 1.131 154 R CA 1.462 57.628 56.100 0.110 0.000 0.955 154 R CB -0.356 30.002 30.300 0.097 0.000 0.851 154 R HN 0.033 nan 8.270 nan 0.000 0.432 155 F N 1.874 121.850 119.950 0.044 0.000 2.087 155 F HA -0.255 4.269 4.527 -0.005 0.000 0.299 155 F C 1.760 177.619 175.800 0.098 0.000 1.100 155 F CA 1.926 59.960 58.000 0.057 0.000 1.226 155 F CB 0.020 39.037 39.000 0.029 0.000 0.983 155 F HN -0.034 nan 8.300 nan 0.000 0.479 156 K N -0.257 120.311 120.400 0.279 0.000 2.442 156 K HA -0.151 4.164 4.320 -0.007 0.000 0.198 156 K C 1.816 178.470 176.600 0.089 0.000 1.042 156 K CA 1.040 57.463 56.287 0.226 0.000 0.958 156 K CB -0.205 32.444 32.500 0.248 0.000 0.766 156 K HN 0.496 nan 8.250 nan 0.000 0.474 157 Q N -0.024 119.805 119.800 0.048 0.000 2.291 157 Q HA -0.046 4.290 4.340 -0.007 0.000 0.205 157 Q C -0.008 175.979 176.000 -0.021 0.000 0.970 157 Q CA 0.802 56.616 55.803 0.019 0.000 0.876 157 Q CB 0.248 29.000 28.738 0.023 0.000 0.935 157 Q HN 0.062 nan 8.270 nan 0.000 0.455 158 T N 2.512 117.022 114.554 -0.075 0.000 2.947 158 T HA 0.338 4.683 4.350 -0.007 0.000 0.337 158 T C -2.281 172.308 174.700 -0.184 0.000 1.139 158 T CA -1.304 60.732 62.100 -0.107 0.000 0.992 158 T CB 1.296 70.103 68.868 -0.101 0.000 1.043 158 T HN -0.015 nan 8.240 nan 0.000 0.498 162 T N -0.788 113.745 114.554 -0.035 0.000 3.107 162 T HA 0.220 4.566 4.350 -0.007 0.000 0.249 162 T C 1.582 176.258 174.700 -0.040 0.000 1.096 162 T CA -0.072 61.998 62.100 -0.050 0.000 1.012 162 T CB -0.086 68.742 68.868 -0.066 0.000 0.977 162 T HN 0.021 nan 8.240 nan 0.000 0.527 163 L N 0.187 121.406 121.223 -0.007 0.000 2.141 163 L HA 0.063 4.399 4.340 -0.007 0.000 0.209 163 L C 2.796 179.644 176.870 -0.037 0.000 1.094 163 L CA 1.111 55.949 54.840 -0.003 0.000 0.763 163 L CB -0.427 41.657 42.059 0.043 0.000 0.908 163 L HN 0.236 nan 8.230 nan 0.000 0.437 164 K N 0.270 120.645 120.400 -0.043 0.000 2.097 164 K HA -0.101 4.215 4.320 -0.007 0.000 0.205 164 K C 2.212 178.774 176.600 -0.063 0.000 1.050 164 K CA 1.254 57.513 56.287 -0.047 0.000 0.938 164 K CB -0.163 32.311 32.500 -0.043 0.000 0.718 164 K HN 0.266 nan 8.250 nan 0.000 0.442 165 A N 1.039 123.810 122.820 -0.081 0.000 2.014 165 A HA -0.106 4.210 4.320 -0.007 0.000 0.218 165 A C 1.976 179.488 177.584 -0.119 0.000 1.163 165 A CA 0.874 52.848 52.037 -0.105 0.000 0.652 165 A CB -0.280 18.639 19.000 -0.135 0.000 0.808 165 A HN 0.210 nan 8.150 nan 0.000 0.449 166 L N -0.213 120.940 121.223 -0.116 0.000 2.109 166 L HA -0.109 4.227 4.340 -0.007 0.000 0.207 166 L C 2.305 179.112 176.870 -0.106 0.000 1.086 166 L CA 1.977 56.745 54.840 -0.120 0.000 0.760 166 L CB -0.763 41.205 42.059 -0.152 0.000 0.910 166 L HN 0.479 nan 8.230 nan 0.000 0.437 167 Q N -0.529 119.222 119.800 -0.080 0.000 2.124 167 Q HA -0.230 4.105 4.340 -0.007 0.000 0.202 167 Q C 2.048 178.006 176.000 -0.069 0.000 0.977 167 Q CA 1.929 57.694 55.803 -0.063 0.000 0.850 167 Q CB -0.104 28.609 28.738 -0.042 0.000 0.901 167 Q HN 0.621 nan 8.270 nan 0.000 0.429 168 E N 0.462 120.618 120.200 -0.074 0.000 2.110 168 E HA -0.197 4.148 4.350 -0.007 0.000 0.193 168 E C 1.902 178.452 176.600 -0.084 0.000 0.988 168 E CA 0.757 57.114 56.400 -0.072 0.000 0.804 168 E CB -0.049 29.608 29.700 -0.072 0.000 0.745 168 E HN 0.168 nan 8.360 nan 0.000 0.458 169 L N 0.938 122.095 121.223 -0.110 0.000 1.994 169 L HA -0.185 4.150 4.340 -0.007 0.000 0.208 169 L C 1.969 178.759 176.870 -0.134 0.000 1.071 169 L CA 1.575 56.330 54.840 -0.142 0.000 0.745 169 L CB -0.330 41.618 42.059 -0.185 0.000 0.892 169 L HN 0.088 nan 8.230 nan 0.000 0.431 170 I N 0.482 120.975 120.570 -0.129 0.000 2.163 170 I HA -0.277 3.889 4.170 -0.007 0.000 0.243 170 I C 2.744 178.813 176.117 -0.081 0.000 1.085 170 I CA 1.597 62.832 61.300 -0.108 0.000 1.347 170 I CB -2.083 35.864 38.000 -0.088 0.000 1.044 170 I HN 0.416 nan 8.210 nan 0.000 0.408 171 A N 0.416 123.193 122.820 -0.072 0.000 1.902 171 A HA -0.274 4.041 4.320 -0.007 0.000 0.217 171 A C 2.147 179.704 177.584 -0.045 0.000 1.181 171 A CA 2.190 54.187 52.037 -0.066 0.000 0.623 171 A CB -0.835 18.129 19.000 -0.060 0.000 0.818 171 A HN 0.439 nan 8.150 nan 0.000 0.443 172 D N -0.654 119.737 120.400 -0.016 0.000 2.097 172 D HA -0.113 4.523 4.640 -0.007 0.000 0.197 172 D C 1.813 178.221 176.300 0.180 0.000 0.984 172 D CA 1.535 55.584 54.000 0.081 0.000 0.826 172 D CB -0.068 40.758 40.800 0.043 0.000 0.973 172 D HN 0.132 nan 8.370 nan 0.000 0.460 173 V N 0.376 120.341 119.914 0.084 0.000 2.343 173 V HA -0.186 3.930 4.120 -0.007 0.000 0.247 173 V C 2.591 178.731 176.094 0.076 0.000 1.051 173 V CA 1.861 64.243 62.300 0.137 0.000 1.036 173 V CB -0.591 31.247 31.823 0.024 0.000 0.654 173 V HN 0.215 nan 8.190 nan 0.000 0.451 174 R N 0.429 120.920 120.500 -0.014 0.000 2.091 174 R HA -0.170 4.166 4.340 -0.007 0.000 0.238 174 R C 2.179 178.414 176.300 -0.107 0.000 1.136 174 R CA 1.717 57.778 56.100 -0.066 0.000 0.959 174 R CB -0.425 29.812 30.300 -0.106 0.000 0.856 174 R HN 0.489 nan 8.270 nan 0.000 0.437 175 A N -0.255 122.475 122.820 -0.151 0.000 2.121 175 A HA -0.102 4.214 4.320 -0.007 0.000 0.218 175 A C 0.925 178.198 177.584 -0.519 0.000 1.154 175 A CA 0.980 52.825 52.037 -0.320 0.000 0.679 175 A CB -0.246 18.525 19.000 -0.382 0.000 0.795 175 A HN 0.449 nan 8.150 nan 0.000 0.458 176 H N -0.965 118.027 119.070 -0.130 0.000 2.486 176 H HA 0.290 4.842 4.556 -0.007 0.000 0.284 176 H C 1.158 176.352 175.328 -0.224 0.000 1.103 176 H CA -0.194 55.703 56.048 -0.252 0.000 1.089 176 H CB 0.150 29.639 29.762 -0.456 0.000 1.603 176 H HN 0.379 nan 8.280 nan 0.000 0.557 177 L N 1.024 122.216 121.223 -0.053 0.000 2.191 177 L HA -0.176 4.159 4.340 -0.007 0.000 0.212 177 L C 2.146 178.960 176.870 -0.093 0.000 1.103 177 L CA 1.327 56.152 54.840 -0.026 0.000 0.769 177 L CB -0.155 41.875 42.059 -0.048 0.000 0.908 177 L HN 0.258 nan 8.230 nan 0.000 0.438 178 D N 0.054 120.374 120.400 -0.132 0.000 2.378 178 D HA -0.157 4.478 4.640 -0.007 0.000 0.227 178 D C 1.782 177.990 176.300 -0.154 0.000 1.012 178 D CA 0.792 54.695 54.000 -0.161 0.000 0.905 178 D CB -0.172 40.552 40.800 -0.126 0.000 0.895 178 D HN 0.364 nan 8.370 nan 0.000 0.532 179 L N 0.069 121.218 121.223 -0.124 0.000 2.529 179 L HA 0.136 4.472 4.340 -0.007 0.000 0.223 179 L C 0.515 177.457 176.870 0.120 0.000 1.113 179 L CA -0.104 54.721 54.840 -0.025 0.000 0.861 179 L CB 0.407 42.275 42.059 -0.319 0.000 1.012 179 L HN -0.132 nan 8.230 nan 0.000 0.461 180 V N -0.127 119.799 119.914 0.019 0.000 2.508 180 V HA -0.041 4.075 4.120 -0.007 0.000 0.281 180 V C 0.322 176.317 176.094 -0.165 0.000 1.041 180 V CA 0.418 62.762 62.300 0.073 0.000 1.016 180 V CB 0.678 32.543 31.823 0.070 0.000 0.984 180 V HN 0.193 nan 8.190 nan 0.000 0.478 181 Y N 2.417 122.758 120.300 0.068 0.000 2.441 181 Y HA 0.491 5.037 4.550 -0.007 0.000 0.266 181 Y C 1.451 177.377 175.900 0.044 0.000 1.093 181 Y CA 0.258 58.383 58.100 0.041 0.000 1.246 181 Y CB 0.359 38.838 38.460 0.032 0.000 1.262 181 Y HN 0.633 nan 8.280 nan 0.000 0.518 182 A N 1.845 124.777 122.820 0.188 0.000 2.445 182 A HA 0.275 4.591 4.320 -0.007 0.000 0.242 182 A C -2.448 175.212 177.584 0.126 0.000 1.075 182 A CA -1.145 50.969 52.037 0.129 0.000 0.777 182 A CB -0.469 18.595 19.000 0.108 0.000 1.013 182 A HN -0.011 nan 8.150 nan 0.000 0.493 183 P HA 0.098 nan 4.420 nan 0.000 0.260 183 P C -0.440 177.088 177.300 0.380 0.000 1.172 183 P CA 0.929 64.159 63.100 0.217 0.000 0.760 183 P CB 0.425 32.187 31.700 0.103 0.000 0.773 184 T N 4.097 118.857 114.554 0.342 0.000 2.886 184 T HA 0.488 4.834 4.350 -0.007 0.000 0.292 184 T C -1.213 173.481 174.700 -0.010 0.000 1.012 184 T CA -0.206 62.010 62.100 0.194 0.000 0.982 184 T CB 0.708 69.630 68.868 0.090 0.000 1.018 184 T HN 0.080 nan 8.240 nan 0.000 0.451 185 F N 4.074 123.702 119.950 -0.538 0.000 2.382 185 F HA 0.598 5.121 4.527 -0.007 0.000 0.361 185 F C -0.974 174.629 175.800 -0.328 0.000 1.109 185 F CA -1.869 55.702 58.000 -0.715 0.000 1.031 185 F CB 0.542 38.659 39.000 -1.471 0.000 1.234 185 F HN 0.249 nan 8.300 nan 0.000 0.445 186 V N 7.214 127.083 119.914 -0.076 0.000 2.385 186 V HA 0.331 4.447 4.120 -0.007 0.000 0.269 186 V C -0.083 175.734 176.094 -0.461 0.000 1.043 186 V CA -0.562 61.593 62.300 -0.240 0.000 0.906 186 V CB 1.005 32.766 31.823 -0.102 0.000 0.995 186 V HN 0.510 nan 8.190 nan 0.000 0.467 187 V N 5.126 124.703 119.914 -0.562 0.000 2.483 187 V HA 0.645 4.761 4.120 -0.007 0.000 0.295 187 V C -0.252 175.647 176.094 -0.324 0.000 1.035 187 V CA -0.384 61.627 62.300 -0.483 0.000 0.896 187 V CB 1.765 33.243 31.823 -0.574 0.000 0.986 187 V HN 0.951 nan 8.190 nan 0.000 0.447 188 Q N 3.312 122.978 119.800 -0.223 0.000 2.320 188 Q HA 0.672 5.007 4.340 -0.007 0.000 0.272 188 Q C -0.842 175.223 176.000 0.108 0.000 1.023 188 Q CA -0.275 55.416 55.803 -0.186 0.000 0.855 188 Q CB 2.027 30.441 28.738 -0.540 0.000 1.367 188 Q HN 0.981 nan 8.270 nan 0.000 0.406 189 A N 3.115 126.014 122.820 0.132 0.000 2.404 189 A HA 0.375 4.691 4.320 -0.007 0.000 0.273 189 A C 0.726 178.474 177.584 0.274 0.000 1.144 189 A CA -0.032 52.129 52.037 0.206 0.000 0.806 189 A CB 0.476 19.557 19.000 0.135 0.000 1.080 189 A HN 0.867 nan 8.150 nan 0.000 0.509 190 R N 1.316 121.962 120.500 0.242 0.000 2.105 190 R HA -0.120 4.215 4.340 -0.007 0.000 0.239 190 R C 0.356 176.475 176.300 -0.301 0.000 1.135 190 R CA 1.865 57.951 56.100 -0.024 0.000 0.967 190 R CB -0.118 29.966 30.300 -0.360 0.000 0.861 190 R HN 0.834 nan 8.270 nan 0.000 0.442 191 H N 0.212 119.355 119.070 0.122 0.000 2.476 191 H HA 0.160 4.712 4.556 -0.007 0.000 0.256 191 H C -0.739 174.641 175.328 0.087 0.000 1.321 191 H CA -0.648 55.444 56.048 0.073 0.000 1.056 191 H CB -0.387 29.402 29.762 0.045 0.000 1.643 191 H HN 0.215 nan 8.280 nan 0.000 0.541 192 D N 2.840 123.337 120.400 0.161 0.000 2.450 192 D HA -0.042 4.594 4.640 -0.007 0.000 0.247 192 D C 0.571 176.936 176.300 0.107 0.000 1.162 192 D CA 0.283 54.381 54.000 0.164 0.000 0.879 192 D CB 1.238 42.152 40.800 0.190 0.000 1.163 192 D HN 0.484 nan 8.370 nan 0.000 0.472 196 N N 4.317 122.990 118.700 -0.044 0.000 2.405 196 N HA 0.298 5.033 4.740 -0.007 0.000 0.260 196 N C -1.704 173.817 175.510 0.018 0.000 1.152 196 N CA -1.944 51.014 53.050 -0.154 0.000 0.948 196 N CB 1.112 39.218 38.487 -0.636 0.000 1.111 196 N HN 0.480 nan 8.380 nan 0.000 0.485 197 P HA -0.124 nan 4.420 nan 0.000 0.223 197 P C 0.585 178.081 177.300 0.327 0.000 1.144 197 P CA 0.880 64.117 63.100 0.227 0.000 0.783 197 P CB 0.365 32.233 31.700 0.279 0.000 0.771 198 D N -0.234 120.309 120.400 0.239 0.000 2.351 198 D HA -0.097 4.538 4.640 -0.007 0.000 0.216 198 D C 1.796 178.321 176.300 0.375 0.000 0.968 198 D CA 0.761 54.953 54.000 0.320 0.000 0.899 198 D CB -0.322 40.620 40.800 0.238 0.000 0.907 198 D HN -0.032 nan 8.370 nan 0.000 0.514 199 S N -0.443 115.482 115.700 0.374 0.000 2.387 199 S HA -0.239 4.226 4.470 -0.007 0.000 0.230 199 S C 2.060 176.733 174.600 0.122 0.000 1.035 199 S CA 1.074 59.439 58.200 0.274 0.000 1.014 199 S CB -0.405 62.929 63.200 0.223 0.000 0.836 199 S HN 0.512 nan 8.310 nan 0.000 0.466 200 A N 2.373 125.231 122.820 0.063 0.000 1.933 200 A HA -0.135 4.180 4.320 -0.007 0.000 0.218 200 A C 1.940 179.534 177.584 0.018 0.000 1.175 200 A CA 1.422 53.400 52.037 -0.098 0.000 0.628 200 A CB -0.544 18.157 19.000 -0.497 0.000 0.814 200 A HN 0.456 nan 8.150 nan 0.000 0.444 201 N N 0.057 118.850 118.700 0.156 0.000 2.188 201 N HA -0.052 4.684 4.740 -0.007 0.000 0.184 201 N C 1.658 177.273 175.510 0.174 0.000 1.018 201 N CA 1.307 54.487 53.050 0.217 0.000 0.858 201 N CB -0.350 38.294 38.487 0.262 0.000 0.989 201 N HN 0.571 nan 8.380 nan 0.000 0.426 202 I N 1.045 121.685 120.570 0.117 0.000 2.202 202 I HA -0.207 3.959 4.170 -0.007 0.000 0.242 202 I C 2.055 178.187 176.117 0.024 0.000 1.091 202 I CA 0.867 62.194 61.300 0.044 0.000 1.368 202 I CB -0.176 37.809 38.000 -0.024 0.000 1.058 202 I HN 0.021 nan 8.210 nan 0.000 0.410 203 I N -0.137 120.451 120.570 0.031 0.000 2.142 203 I HA -0.354 3.812 4.170 -0.007 0.000 0.240 203 I C 2.696 178.823 176.117 0.017 0.000 1.078 203 I CA 1.756 63.061 61.300 0.010 0.000 1.343 203 I CB -0.636 37.366 38.000 0.002 0.000 1.046 203 I HN 0.196 nan 8.210 nan 0.000 0.405 204 Y N 2.262 122.538 120.300 -0.040 0.000 2.165 204 Y HA -0.289 4.257 4.550 -0.007 0.000 0.286 204 Y C 2.408 178.299 175.900 -0.015 0.000 1.155 204 Y CA 1.856 59.938 58.100 -0.028 0.000 1.164 204 Y CB -0.301 38.144 38.460 -0.026 0.000 0.978 204 Y HN 0.184 nan 8.280 nan 0.000 0.513 205 N N -0.108 118.598 118.700 0.009 0.000 2.300 205 N HA -0.107 4.628 4.740 -0.007 0.000 0.179 205 N C 1.390 176.827 175.510 -0.122 0.000 1.016 205 N CA 1.213 54.221 53.050 -0.070 0.000 0.876 205 N CB -0.085 38.449 38.487 0.079 0.000 0.979 205 N HN 0.482 nan 8.380 nan 0.000 0.432 206 E N 0.899 121.041 120.200 -0.096 0.000 2.318 206 E HA 0.071 4.417 4.350 -0.007 0.000 0.193 206 E C 1.183 177.696 176.600 -0.144 0.000 0.998 206 E CA -0.143 56.193 56.400 -0.107 0.000 0.859 206 E CB 0.175 29.825 29.700 -0.083 0.000 0.812 206 E HN 0.502 nan 8.360 nan 0.000 0.492 207 I N -0.504 119.971 120.570 -0.160 0.000 2.938 207 I HA 0.069 4.235 4.170 -0.007 0.000 0.285 207 I C 0.876 176.833 176.117 -0.267 0.000 1.182 207 I CA -0.074 61.112 61.300 -0.189 0.000 1.388 207 I CB 0.732 38.645 38.000 -0.145 0.000 1.390 207 I HN -0.291 nan 8.210 nan 0.000 0.600 208 E N 2.060 122.018 120.200 -0.404 0.000 2.472 208 E HA 0.094 4.439 4.350 -0.007 0.000 0.196 208 E C 0.263 176.623 176.600 -0.401 0.000 1.033 208 E CA 0.045 56.144 56.400 -0.502 0.000 0.886 208 E CB 0.281 29.425 29.700 -0.926 0.000 0.944 208 E HN 0.710 nan 8.360 nan 0.000 0.492 209 S N 3.176 118.697 115.700 -0.298 0.000 2.784 209 S HA -0.048 4.418 4.470 -0.007 0.000 0.322 209 S C -1.617 172.959 174.600 -0.041 0.000 1.234 209 S CA -0.506 57.637 58.200 -0.096 0.000 1.064 209 S CB 0.499 63.678 63.200 -0.034 0.000 0.787 209 S HN 0.080 nan 8.310 nan 0.000 0.506 210 P HA -0.002 nan 4.420 nan 0.000 0.220 210 P C -0.149 177.173 177.300 0.037 0.000 1.148 210 P CA 0.670 63.791 63.100 0.035 0.000 0.803 210 P CB 0.230 31.969 31.700 0.065 0.000 0.782 211 V N 1.465 121.414 119.914 0.059 0.000 2.293 211 V HA 0.236 4.351 4.120 -0.007 0.000 0.275 211 V C 0.132 176.302 176.094 0.127 0.000 1.021 211 V CA -0.471 61.886 62.300 0.094 0.000 0.815 211 V CB 0.639 32.521 31.823 0.100 0.000 1.025 211 V HN 0.116 nan 8.190 nan 0.000 0.448 212 K N 4.132 124.600 120.400 0.114 0.000 2.468 212 K HA 0.803 5.118 4.320 -0.007 0.000 0.252 212 K C -1.336 175.411 176.600 0.244 0.000 0.932 212 K CA -1.035 55.323 56.287 0.119 0.000 0.794 212 K CB 2.674 35.121 32.500 -0.087 0.000 1.241 212 K HN 0.328 nan 8.250 nan 0.000 0.428 213 Q N 2.158 122.109 119.800 0.252 0.000 2.421 213 Q HA 0.540 4.876 4.340 -0.007 0.000 0.280 213 Q C -1.319 174.841 176.000 0.267 0.000 1.085 213 Q CA -0.909 55.023 55.803 0.215 0.000 0.807 213 Q CB 3.137 31.850 28.738 -0.043 0.000 1.405 213 Q HN 0.838 nan 8.270 nan 0.000 0.419 214 I N 0.349 120.964 120.570 0.076 0.000 2.656 214 I HA 0.499 4.664 4.170 -0.007 0.000 0.292 214 I C -1.719 174.353 176.117 -0.075 0.000 1.144 214 I CA -0.483 60.772 61.300 -0.075 0.000 1.038 214 I CB 2.086 39.837 38.000 -0.416 0.000 1.244 214 I HN 0.459 nan 8.210 nan 0.000 0.420 215 K N 6.254 126.599 120.400 -0.091 0.000 2.468 215 K HA 0.440 4.755 4.320 -0.007 0.000 0.252 215 K C -2.246 174.167 176.600 -0.312 0.000 0.932 215 K CA -0.533 55.690 56.287 -0.107 0.000 0.794 215 K CB 1.435 33.998 32.500 0.105 0.000 1.241 215 K HN 0.554 nan 8.250 nan 0.000 0.428 216 W N 3.178 124.338 121.300 -0.233 0.000 2.469 216 W HA 0.373 5.029 4.660 -0.008 0.000 0.320 216 W C -0.757 175.545 176.519 -0.361 0.000 1.086 216 W CA -0.440 56.798 57.345 -0.179 0.000 1.211 216 W CB 0.892 30.270 29.460 -0.137 0.000 1.298 216 W HN 0.402 nan 8.180 nan 0.000 0.525 217 Y N 2.659 123.073 120.300 0.189 0.000 2.334 217 Y HA 0.159 4.704 4.550 -0.007 0.000 0.336 217 Y C 1.310 177.280 175.900 0.115 0.000 0.960 217 Y CA -0.682 57.483 58.100 0.109 0.000 1.164 217 Y CB 1.247 39.732 38.460 0.041 0.000 1.155 217 Y HN 0.442 nan 8.280 nan 0.000 0.478 218 E N 1.485 121.793 120.200 0.180 0.000 2.358 218 E HA -0.093 4.253 4.350 -0.007 0.000 0.195 218 E C 0.783 177.524 176.600 0.235 0.000 1.010 218 E CA 0.670 57.172 56.400 0.169 0.000 0.856 218 E CB 0.285 30.053 29.700 0.113 0.000 0.795 218 E HN 0.741 nan 8.360 nan 0.000 0.504 219 Q N 0.021 119.935 119.800 0.190 0.000 2.378 219 Q HA 0.141 4.476 4.340 -0.007 0.000 0.229 219 Q C 1.139 177.216 176.000 0.128 0.000 0.882 219 Q CA 0.062 55.951 55.803 0.144 0.000 0.936 219 Q CB 0.383 29.180 28.738 0.097 0.000 1.092 219 Q HN 0.004 nan 8.270 nan 0.000 0.535 220 S N 0.040 115.823 115.700 0.139 0.000 2.600 220 S HA 0.496 4.962 4.470 -0.007 0.000 0.265 220 S C 0.388 175.048 174.600 0.101 0.000 1.325 220 S CA 0.009 58.260 58.200 0.085 0.000 1.002 220 S CB 0.725 63.947 63.200 0.036 0.000 0.921 220 S HN 0.293 nan 8.310 nan 0.000 0.554 221 G N 0.361 109.200 108.800 0.065 0.000 2.642 221 G HA2 0.332 4.288 3.960 -0.007 0.000 0.291 221 G HA3 0.332 4.288 3.960 -0.007 0.000 0.291 221 G C 0.383 175.335 174.900 0.087 0.000 1.345 221 G CA -0.169 44.987 45.100 0.093 0.000 1.043 221 G HN 0.934 nan 8.290 nan 0.000 0.528 222 H N -0.909 118.179 119.070 0.029 0.000 2.289 222 H HA -0.131 4.420 4.556 -0.008 0.000 0.294 222 H C 1.555 176.877 175.328 -0.009 0.000 1.095 222 H CA 1.867 57.925 56.048 0.015 0.000 1.256 222 H CB -0.260 29.515 29.762 0.022 0.000 1.359 222 H HN 0.052 nan 8.280 nan 0.000 0.487 223 V N 2.995 122.848 119.914 -0.101 0.000 1.956 223 V HA -0.017 4.099 4.120 -0.007 0.000 0.248 223 V C 1.945 177.959 176.094 -0.134 0.000 1.615 223 V CA 0.580 62.791 62.300 -0.149 0.000 1.558 223 V CB -1.170 30.640 31.823 -0.020 0.000 1.529 223 V HN 0.501 nan 8.190 nan 0.000 0.505 224 I N 2.831 123.281 120.570 -0.200 0.000 2.399 224 I HA -0.268 3.898 4.170 -0.007 0.000 0.254 224 I C 2.574 178.575 176.117 -0.194 0.000 1.146 224 I CA 2.101 63.278 61.300 -0.205 0.000 1.412 224 I CB 0.205 38.029 38.000 -0.294 0.000 1.076 224 I HN 0.724 nan 8.210 nan 0.000 0.432 225 T N -1.295 113.170 114.554 -0.148 0.000 2.962 225 T HA -0.089 4.257 4.350 -0.007 0.000 0.270 225 T C 1.456 176.123 174.700 -0.054 0.000 1.088 225 T CA 0.970 63.020 62.100 -0.084 0.000 1.127 225 T CB -0.351 68.503 68.868 -0.024 0.000 0.883 225 T HN 0.430 nan 8.240 nan 0.000 0.493 226 L N -0.062 121.127 121.223 -0.057 0.000 2.766 226 L HA 0.420 4.755 4.340 -0.007 0.000 0.242 226 L C 0.843 177.688 176.870 -0.042 0.000 1.136 226 L CA -0.332 54.488 54.840 -0.033 0.000 0.933 226 L CB 0.043 42.094 42.059 -0.013 0.000 1.241 226 L HN 0.195 nan 8.230 nan 0.000 0.522 227 D N 0.767 121.128 120.400 -0.066 0.000 2.506 227 D HA 0.013 4.649 4.640 -0.007 0.000 0.272 227 D C 0.971 177.234 176.300 -0.062 0.000 1.214 227 D CA -0.212 53.757 54.000 -0.052 0.000 1.067 227 D CB 1.125 41.898 40.800 -0.046 0.000 1.117 227 D HN 0.137 nan 8.370 nan 0.000 0.578 228 Q N -0.184 119.595 119.800 -0.036 0.000 2.443 228 Q HA -0.137 4.199 4.340 -0.007 0.000 0.213 228 Q C 0.297 176.272 176.000 -0.043 0.000 0.982 228 Q CA 1.408 57.193 55.803 -0.030 0.000 0.894 228 Q CB -0.064 28.671 28.738 -0.004 0.000 0.947 228 Q HN 0.405 nan 8.270 nan 0.000 0.480 229 E N 1.118 121.279 120.200 -0.066 0.000 2.499 229 E HA 0.029 4.375 4.350 -0.007 0.000 0.199 229 E C 1.011 177.491 176.600 -0.200 0.000 1.016 229 E CA -0.009 56.349 56.400 -0.070 0.000 0.933 229 E CB 0.416 30.130 29.700 0.024 0.000 1.050 229 E HN 0.500 nan 8.360 nan 0.000 0.462 230 K N 0.988 121.225 120.400 -0.272 0.000 2.152 230 K HA -0.191 4.125 4.320 -0.007 0.000 0.206 230 K C 1.085 177.205 176.600 -0.800 0.000 1.048 230 K CA 1.487 57.468 56.287 -0.509 0.000 0.933 230 K CB 0.043 32.285 32.500 -0.428 0.000 0.721 230 K HN -0.062 nan 8.250 nan 0.000 0.447 231 D N 0.835 120.962 120.400 -0.455 0.000 2.117 231 D HA -0.152 4.483 4.640 -0.007 0.000 0.198 231 D C 2.115 178.281 176.300 -0.222 0.000 0.982 231 D CA 1.260 55.054 54.000 -0.342 0.000 0.828 231 D CB -0.037 40.698 40.800 -0.108 0.000 0.967 231 D HN 0.287 nan 8.370 nan 0.000 0.464 232 Q N 0.749 120.484 119.800 -0.109 0.000 2.079 232 Q HA -0.100 4.236 4.340 -0.007 0.000 0.200 232 Q C 2.103 178.136 176.000 0.054 0.000 0.974 232 Q CA 0.708 56.535 55.803 0.040 0.000 0.840 232 Q CB -0.521 28.308 28.738 0.150 0.000 0.898 232 Q HN 0.216 nan 8.270 nan 0.000 0.430 233 L N -0.064 121.092 121.223 -0.112 0.000 1.990 233 L HA -0.233 4.103 4.340 -0.007 0.000 0.213 233 L C 1.932 178.781 176.870 -0.034 0.000 1.072 233 L CA 2.258 57.002 54.840 -0.161 0.000 0.755 233 L CB -0.817 41.001 42.059 -0.402 0.000 0.889 233 L HN 0.449 nan 8.230 nan 0.000 0.432 234 H N -1.157 117.734 119.070 -0.298 0.000 2.319 234 H HA -0.150 4.401 4.556 -0.008 0.000 0.299 234 H C 2.057 177.156 175.328 -0.382 0.000 1.092 234 H CA 1.055 56.720 56.048 -0.638 0.000 1.302 234 H CB 0.109 28.955 29.762 -1.527 0.000 1.373 234 H HN 0.381 nan 8.280 nan 0.000 0.497 235 E N 0.773 120.946 120.200 -0.045 0.000 2.077 235 E HA -0.144 4.202 4.350 -0.007 0.000 0.193 235 E C 1.836 178.620 176.600 0.307 0.000 0.989 235 E CA 0.916 57.467 56.400 0.251 0.000 0.800 235 E CB -0.234 29.597 29.700 0.219 0.000 0.746 235 E HN 0.537 nan 8.360 nan 0.000 0.452 236 D N 0.422 120.985 120.400 0.272 0.000 2.117 236 D HA -0.092 4.543 4.640 -0.007 0.000 0.197 236 D C 2.184 178.729 176.300 0.409 0.000 0.987 236 D CA 0.627 54.821 54.000 0.324 0.000 0.829 236 D CB -0.261 40.828 40.800 0.483 0.000 0.961 236 D HN 0.206 nan 8.370 nan 0.000 0.460 237 I N 0.159 121.013 120.570 0.474 0.000 2.252 237 I HA -0.284 3.882 4.170 -0.007 0.000 0.245 237 I C 2.351 178.729 176.117 0.435 0.000 1.102 237 I CA 0.770 62.373 61.300 0.506 0.000 1.385 237 I CB -0.204 38.000 38.000 0.340 0.000 1.064 237 I HN -0.020 nan 8.210 nan 0.000 0.414 238 Y N 1.988 122.457 120.300 0.282 0.000 2.097 238 Y HA -0.298 4.248 4.550 -0.007 0.000 0.282 238 Y C 2.500 178.540 175.900 0.233 0.000 1.152 238 Y CA 1.335 59.595 58.100 0.266 0.000 1.136 238 Y CB -0.732 37.996 38.460 0.446 0.000 0.975 238 Y HN 0.117 nan 8.280 nan 0.000 0.498 239 A N -0.062 122.792 122.820 0.058 0.000 1.908 239 A HA -0.227 4.089 4.320 -0.007 0.000 0.218 239 A C 2.249 179.824 177.584 -0.015 0.000 1.181 239 A CA 1.683 53.669 52.037 -0.084 0.000 0.627 239 A CB -1.613 17.403 19.000 0.027 0.000 0.818 239 A HN 0.625 nan 8.150 nan 0.000 0.445 240 F N 0.629 120.538 119.950 -0.067 0.000 2.102 240 F HA -0.127 4.396 4.527 -0.007 0.000 0.298 240 F C 1.902 177.727 175.800 0.042 0.000 1.105 240 F CA 1.702 59.658 58.000 -0.074 0.000 1.239 240 F CB -0.416 38.529 39.000 -0.093 0.000 0.991 240 F HN 0.142 nan 8.300 nan 0.000 0.474 241 L N 0.094 121.336 121.223 0.031 0.000 2.042 241 L HA -0.210 4.125 4.340 -0.007 0.000 0.210 241 L C 2.474 179.482 176.870 0.230 0.000 1.076 241 L CA 1.434 56.322 54.840 0.079 0.000 0.749 241 L CB -0.855 41.252 42.059 0.080 0.000 0.893 241 L HN 0.107 nan 8.230 nan 0.000 0.432 242 E N 0.017 120.260 120.200 0.072 0.000 2.265 242 E HA -0.173 4.173 4.350 -0.007 0.000 0.196 242 E C 2.271 178.901 176.600 0.049 0.000 0.996 242 E CA 1.479 57.917 56.400 0.063 0.000 0.832 242 E CB -0.143 29.422 29.700 -0.225 0.000 0.756 242 E HN 0.559 nan 8.360 nan 0.000 0.491 243 S N -0.143 115.521 115.700 -0.060 0.000 2.562 243 S HA 0.047 4.512 4.470 -0.007 0.000 0.221 243 S C 1.113 175.650 174.600 -0.106 0.000 0.975 243 S CA -0.146 58.003 58.200 -0.085 0.000 0.918 243 S CB -0.189 62.936 63.200 -0.125 0.000 0.772 243 S HN 0.026 nan 8.310 nan 0.000 0.531 244 L N 1.624 122.776 121.223 -0.118 0.000 2.439 244 L HA 0.329 4.664 4.340 -0.007 0.000 0.261 244 L C 1.113 177.955 176.870 -0.047 0.000 1.153 244 L CA -0.768 53.940 54.840 -0.221 0.000 0.808 244 L CB 0.348 42.080 42.059 -0.546 0.000 1.126 244 L HN 0.040 nan 8.230 nan 0.000 0.460 245 D N 0.310 120.648 120.400 -0.102 0.000 2.097 245 D HA -0.118 4.517 4.640 -0.007 0.000 0.197 245 D C 0.263 176.673 176.300 0.183 0.000 0.984 245 D CA 0.840 54.856 54.000 0.027 0.000 0.826 245 D CB -0.007 40.790 40.800 -0.005 0.000 0.973 245 D HN 0.428 nan 8.370 nan 0.000 0.460 246 W N 0.000 121.320 121.300 0.034 0.000 2.388 246 W HA 0.000 4.655 4.660 -0.008 0.000 0.303 246 W CA 0.000 57.378 57.345 0.054 0.000 1.226 246 W CB 0.000 29.498 29.460 0.063 0.000 1.126 246 W HN 0.000 nan 8.180 nan 0.000 0.535