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 1gjy_1_C DATA FIRST_RESID 32 DATA SEQUENCE MDPLYGYFAS VAGQDGQIDA DELQRCLTQS GIAGGYKPFN LETCRLMVSM DATA SEQUENCE LDRDMSGTMG FNEFKELWAV LNGWRQHFIS FDSDRSGTVD PQELQKALTT DATA SEQUENCE MGFRLNPQTV NSIAKRYSTS GKITFDDYIA CCVKLRALTD SFRRRDSAQQ DATA SEQUENCE GMVNFSYDDF IQCVMTV 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 32 M HA 0.000 nan 4.480 nan 0.000 0.227 32 M C 0.000 176.303 176.300 0.004 0.000 1.140 32 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 32 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 33 D N 5.998 126.428 120.400 0.050 0.000 2.264 33 D HA 0.433 5.073 4.640 0.000 0.000 0.250 33 D C -1.724 174.660 176.300 0.139 0.000 1.113 33 D CA -1.227 52.860 54.000 0.145 0.000 0.871 33 D CB 2.111 43.123 40.800 0.353 0.000 1.167 33 D HN 0.474 nan 8.370 nan 0.000 0.447 34 P HA -0.046 nan 4.420 nan 0.000 0.231 34 P C 1.355 178.686 177.300 0.051 0.000 1.158 34 P CA 0.493 63.609 63.100 0.027 0.000 0.763 34 P CB 0.398 32.098 31.700 -0.000 0.000 0.805 35 L N -2.841 118.510 121.223 0.214 0.000 2.477 35 L HA 0.037 4.377 4.340 0.000 0.000 0.220 35 L C 2.466 179.672 176.870 0.560 0.000 1.106 35 L CA 0.211 55.316 54.840 0.443 0.000 0.851 35 L CB -0.643 41.655 42.059 0.397 0.000 0.994 35 L HN -0.130 nan 8.230 nan 0.000 0.462 36 Y N 1.382 121.786 120.300 0.173 0.000 2.256 36 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 36 Y C 2.248 178.051 175.900 -0.161 0.000 1.155 36 Y CA 1.374 59.261 58.100 -0.354 0.000 1.203 36 Y CB -0.435 37.615 38.460 -0.683 0.000 0.980 36 Y HN 0.100 nan 8.280 nan 0.000 0.530 37 G N -0.827 107.825 108.800 -0.246 0.000 2.514 37 G HA2 -0.339 3.621 3.960 0.000 0.000 0.217 37 G HA3 -0.339 3.621 3.960 0.000 0.000 0.217 37 G C 1.440 176.152 174.900 -0.312 0.000 1.198 37 G CA 1.358 46.258 45.100 -0.334 0.000 0.780 37 G HN 0.545 nan 8.290 nan 0.000 0.565 38 Y N -0.487 119.780 120.300 -0.055 0.000 2.081 38 Y HA -0.128 4.422 4.550 0.000 0.000 0.280 38 Y C 2.492 178.273 175.900 -0.197 0.000 1.163 38 Y CA 1.309 59.377 58.100 -0.053 0.000 1.135 38 Y CB -0.691 37.826 38.460 0.095 0.000 0.970 38 Y HN 0.195 nan 8.280 nan 0.000 0.498 39 F N 0.640 120.422 119.950 -0.280 0.000 2.026 39 F HA -0.286 4.241 4.527 0.000 0.000 0.296 39 F C 2.440 177.958 175.800 -0.469 0.000 1.133 39 F CA 1.484 59.182 58.000 -0.502 0.000 1.188 39 F CB -0.893 37.864 39.000 -0.405 0.000 0.968 39 F HN -0.008 nan 8.300 nan 0.000 0.476 40 A N -0.716 121.875 122.820 -0.381 0.000 1.948 40 A HA -0.266 4.054 4.320 0.000 0.000 0.220 40 A C 2.332 179.763 177.584 -0.255 0.000 1.177 40 A CA 2.164 53.954 52.037 -0.412 0.000 0.636 40 A CB -1.550 17.009 19.000 -0.735 0.000 0.815 40 A HN 0.530 nan 8.150 nan 0.000 0.449 41 S N -0.629 114.932 115.700 -0.232 0.000 2.442 41 S HA -0.093 4.377 4.470 0.000 0.000 0.236 41 S C 1.574 176.085 174.600 -0.149 0.000 1.007 41 S CA 2.020 60.131 58.200 -0.149 0.000 0.965 41 S CB -0.459 62.681 63.200 -0.101 0.000 0.773 41 S HN 1.144 nan 8.310 nan 0.000 0.504 42 V N -2.261 117.517 119.914 -0.227 0.000 3.562 42 V HA 0.651 4.771 4.120 0.000 0.000 0.270 42 V C 0.923 176.846 176.094 -0.286 0.000 1.418 42 V CA 0.017 62.185 62.300 -0.221 0.000 1.033 42 V CB -0.873 30.824 31.823 -0.210 0.000 0.820 42 V HN 0.500 nan 8.190 nan 0.000 0.441 43 A N 1.453 124.018 122.820 -0.425 0.000 2.583 43 A HA 0.505 4.825 4.320 0.000 0.000 0.231 43 A C 0.944 178.420 177.584 -0.179 0.000 1.065 43 A CA 0.875 52.659 52.037 -0.421 0.000 0.760 43 A CB -0.578 18.221 19.000 -0.335 0.000 1.001 43 A HN 1.069 nan 8.150 nan 0.000 0.509 44 G N -0.398 108.332 108.800 -0.116 0.000 2.528 44 G HA2 0.401 4.361 3.960 0.000 0.000 0.289 44 G HA3 0.401 4.361 3.960 0.000 0.000 0.289 44 G C 0.947 175.845 174.900 -0.004 0.000 1.192 44 G CA 0.331 45.401 45.100 -0.050 0.000 0.921 44 G HN 0.955 nan 8.290 nan 0.000 0.512 45 Q N 0.366 120.168 119.800 0.002 0.000 2.197 45 Q HA -0.238 4.102 4.340 0.000 0.000 0.211 45 Q C 1.157 177.181 176.000 0.039 0.000 0.993 45 Q CA 2.201 58.014 55.803 0.018 0.000 0.883 45 Q CB -0.586 28.159 28.738 0.012 0.000 0.916 45 Q HN 0.647 nan 8.270 nan 0.000 0.418 46 D N -0.563 119.863 120.400 0.043 0.000 2.349 46 D HA 0.143 4.783 4.640 0.000 0.000 0.224 46 D C 1.124 177.486 176.300 0.103 0.000 1.029 46 D CA 0.804 54.841 54.000 0.062 0.000 0.879 46 D CB -0.299 40.532 40.800 0.052 0.000 0.906 46 D HN 0.519 nan 8.370 nan 0.000 0.528 47 G N -0.464 108.416 108.800 0.134 0.000 2.148 47 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 47 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 47 G C -0.061 175.055 174.900 0.360 0.000 0.981 47 G CA 0.009 45.264 45.100 0.257 0.000 0.670 47 G HN 0.387 nan 8.290 nan 0.000 0.528 48 Q N -0.197 119.721 119.800 0.197 0.000 2.348 48 Q HA 0.726 5.066 4.340 0.000 0.000 0.271 48 Q C 0.583 176.572 176.000 -0.018 0.000 1.067 48 Q CA -0.666 55.241 55.803 0.173 0.000 0.839 48 Q CB 2.263 31.070 28.738 0.115 0.000 1.354 48 Q HN 0.840 nan 8.270 nan 0.000 0.447 49 I N -1.425 119.112 120.570 -0.055 0.000 2.530 49 I HA 0.575 4.746 4.170 0.000 0.000 0.297 49 I C -0.437 175.656 176.117 -0.039 0.000 1.011 49 I CA -1.042 60.157 61.300 -0.168 0.000 1.107 49 I CB 1.982 39.773 38.000 -0.349 0.000 1.285 49 I HN 0.422 nan 8.210 nan 0.000 0.436 50 D N 4.352 124.726 120.400 -0.043 0.000 2.487 50 D HA 0.498 5.138 4.640 0.000 0.000 0.262 50 D C 1.022 177.323 176.300 0.001 0.000 1.130 50 D CA -0.455 53.541 54.000 -0.006 0.000 1.038 50 D CB 1.314 42.109 40.800 -0.009 0.000 1.142 50 D HN 0.631 nan 8.370 nan 0.000 0.575 51 A N -0.032 122.797 122.820 0.015 0.000 1.940 51 A HA -0.214 4.106 4.320 0.000 0.000 0.219 51 A C 1.604 179.203 177.584 0.025 0.000 1.176 51 A CA 1.850 53.903 52.037 0.027 0.000 0.631 51 A CB -0.847 18.168 19.000 0.025 0.000 0.814 51 A HN 0.602 nan 8.150 nan 0.000 0.446 52 D N -0.307 120.099 120.400 0.010 0.000 2.117 52 D HA -0.141 4.499 4.640 0.000 0.000 0.197 52 D C 1.907 178.205 176.300 -0.002 0.000 0.987 52 D CA 1.636 55.641 54.000 0.008 0.000 0.829 52 D CB -0.369 40.430 40.800 -0.001 0.000 0.961 52 D HN 0.677 nan 8.370 nan 0.000 0.460 53 E N 0.029 120.210 120.200 -0.031 0.000 2.072 53 E HA -0.105 4.245 4.350 0.000 0.000 0.190 53 E C 2.052 178.615 176.600 -0.062 0.000 0.982 53 E CA 0.107 56.463 56.400 -0.073 0.000 0.803 53 E CB -0.048 29.569 29.700 -0.138 0.000 0.755 53 E HN 0.068 nan 8.360 nan 0.000 0.453 54 L N 1.404 122.615 121.223 -0.020 0.000 2.042 54 L HA -0.234 4.106 4.340 0.000 0.000 0.210 54 L C 2.273 179.221 176.870 0.129 0.000 1.076 54 L CA 1.872 56.750 54.840 0.064 0.000 0.749 54 L CB -0.504 41.625 42.059 0.117 0.000 0.893 54 L HN 0.100 nan 8.230 nan 0.000 0.432 55 Q N -0.302 119.560 119.800 0.103 0.000 2.124 55 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 55 Q C 2.377 178.445 176.000 0.114 0.000 0.977 55 Q CA 1.816 57.698 55.803 0.132 0.000 0.850 55 Q CB -0.000 28.798 28.738 0.100 0.000 0.901 55 Q HN 0.566 nan 8.270 nan 0.000 0.429 56 R N -0.351 120.187 120.500 0.064 0.000 2.075 56 R HA -0.119 4.221 4.340 0.000 0.000 0.232 56 R C 2.728 179.067 176.300 0.067 0.000 1.126 56 R CA 1.559 57.688 56.100 0.048 0.000 0.963 56 R CB -0.447 29.858 30.300 0.009 0.000 0.858 56 R HN 0.528 nan 8.270 nan 0.000 0.435 57 C N -0.822 118.514 119.300 0.060 0.000 2.468 57 C HA 0.215 4.675 4.460 0.000 0.000 0.277 57 C C 2.234 177.348 174.990 0.207 0.000 1.400 57 C CA -0.252 58.824 59.018 0.097 0.000 1.770 57 C CB -0.904 26.809 27.740 -0.046 0.000 1.905 57 C HN 0.333 nan 8.230 nan 0.000 0.519 58 L N 1.382 122.775 121.223 0.283 0.000 2.179 58 L HA -0.051 4.290 4.340 0.000 0.000 0.208 58 L C 2.953 179.937 176.870 0.190 0.000 1.096 58 L CA 1.683 56.732 54.840 0.349 0.000 0.779 58 L CB -0.726 41.581 42.059 0.413 0.000 0.922 58 L HN 0.355 nan 8.230 nan 0.000 0.443 59 T N -1.203 113.434 114.554 0.137 0.000 2.777 59 T HA -0.221 4.129 4.350 0.000 0.000 0.266 59 T C 1.866 176.595 174.700 0.048 0.000 1.040 59 T CA 1.094 63.236 62.100 0.071 0.000 1.141 59 T CB -0.086 68.819 68.868 0.062 0.000 0.868 59 T HN 0.305 nan 8.240 nan 0.000 0.444 60 Q N 0.864 120.700 119.800 0.060 0.000 2.084 60 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 60 Q C 2.500 178.453 176.000 -0.079 0.000 0.978 60 Q CA 1.666 57.517 55.803 0.080 0.000 0.844 60 Q CB -0.173 28.681 28.738 0.193 0.000 0.898 60 Q HN 0.641 nan 8.270 nan 0.000 0.426 61 S N -1.173 114.306 115.700 -0.368 0.000 2.603 61 S HA 0.018 4.488 4.470 0.000 0.000 0.229 61 S C 1.377 175.951 174.600 -0.044 0.000 0.972 61 S CA 0.624 58.428 58.200 -0.660 0.000 0.935 61 S CB -0.130 62.874 63.200 -0.327 0.000 0.769 61 S HN 0.553 nan 8.310 nan 0.000 0.536 62 G N 1.362 110.169 108.800 0.013 0.000 2.233 62 G HA2 -0.329 3.631 3.960 0.000 0.000 0.270 62 G HA3 -0.329 3.631 3.960 0.000 0.000 0.270 62 G C 0.451 175.368 174.900 0.029 0.000 1.011 62 G CA 0.548 45.665 45.100 0.029 0.000 0.762 62 G HN 0.668 nan 8.290 nan 0.000 0.511 63 I N -0.189 120.417 120.570 0.060 0.000 2.361 63 I HA 0.055 4.225 4.170 0.000 0.000 0.251 63 I C 2.611 178.683 176.117 -0.075 0.000 1.133 63 I CA 2.005 63.275 61.300 -0.051 0.000 1.413 63 I CB -0.039 37.833 38.000 -0.214 0.000 1.073 63 I HN 0.337 nan 8.210 nan 0.000 0.424 64 A N 0.626 123.367 122.820 -0.133 0.000 2.238 64 A HA 0.230 4.550 4.320 0.000 0.000 0.208 64 A C 1.490 178.907 177.584 -0.278 0.000 1.177 64 A CA 0.452 52.371 52.037 -0.197 0.000 0.804 64 A CB -1.239 17.529 19.000 -0.386 0.000 0.823 64 A HN 0.459 nan 8.150 nan 0.000 0.482 65 G N -0.805 107.867 108.800 -0.212 0.000 2.268 65 G HA2 0.345 4.305 3.960 0.000 0.000 0.257 65 G HA3 0.345 4.305 3.960 0.000 0.000 0.257 65 G C 1.281 175.941 174.900 -0.400 0.000 0.827 65 G CA 0.297 45.261 45.100 -0.227 0.000 0.960 65 G HN 1.656 nan 8.290 nan 0.000 0.353 66 G N 1.586 110.181 108.800 -0.342 0.000 2.254 66 G HA2 -0.233 3.727 3.960 0.000 0.000 0.225 66 G HA3 -0.233 3.727 3.960 0.000 0.000 0.225 66 G C 0.261 174.907 174.900 -0.423 0.000 1.003 66 G CA 0.630 45.459 45.100 -0.452 0.000 0.622 66 G HN 0.896 nan 8.290 nan 0.000 0.507 67 Y N 0.285 120.418 120.300 -0.279 0.000 2.675 67 Y HA 0.720 5.270 4.550 0.000 0.000 0.328 67 Y C 0.866 176.672 175.900 -0.157 0.000 1.092 67 Y CA -1.681 56.263 58.100 -0.261 0.000 1.190 67 Y CB 0.629 38.766 38.460 -0.539 0.000 1.350 67 Y HN -0.000 nan 8.280 nan 0.000 0.525 68 K N 2.080 122.548 120.400 0.114 0.000 2.382 68 K HA 0.162 4.482 4.320 0.000 0.000 0.275 68 K C -2.442 174.155 176.600 -0.005 0.000 1.009 68 K CA -1.343 54.975 56.287 0.051 0.000 0.970 68 K CB 0.093 32.633 32.500 0.066 0.000 0.934 68 K HN 0.294 nan 8.250 nan 0.000 0.479 69 P HA -0.002 nan 4.420 nan 0.000 0.269 69 P C -0.583 176.670 177.300 -0.079 0.000 1.215 69 P CA -0.101 62.927 63.100 -0.120 0.000 0.780 69 P CB 0.288 31.969 31.700 -0.032 0.000 0.898 70 F N 1.176 121.187 119.950 0.103 0.000 2.572 70 F HA 0.049 4.576 4.527 0.000 0.000 0.370 70 F C 1.694 177.523 175.800 0.048 0.000 1.103 70 F CA 0.048 58.083 58.000 0.057 0.000 1.286 70 F CB -0.630 38.393 39.000 0.038 0.000 1.105 70 F HN 0.378 nan 8.300 nan 0.000 0.583 71 N N 1.835 120.682 118.700 0.245 0.000 2.413 71 N HA 0.268 5.008 4.740 0.000 0.000 0.266 71 N C 0.903 176.491 175.510 0.130 0.000 1.238 71 N CA -0.833 52.303 53.050 0.144 0.000 0.972 71 N CB 0.658 39.205 38.487 0.101 0.000 1.210 71 N HN 0.530 nan 8.380 nan 0.000 0.547 72 L N 0.087 121.362 121.223 0.087 0.000 2.079 72 L HA -0.134 4.206 4.340 0.000 0.000 0.210 72 L C 2.330 179.228 176.870 0.047 0.000 1.081 72 L CA 1.872 56.751 54.840 0.066 0.000 0.752 72 L CB -1.087 41.000 42.059 0.046 0.000 0.896 72 L HN 0.890 nan 8.230 nan 0.000 0.433 73 E N -0.924 119.300 120.200 0.040 0.000 2.077 73 E HA -0.179 4.171 4.350 0.000 0.000 0.193 73 E C 1.953 178.561 176.600 0.013 0.000 0.989 73 E CA 2.005 58.419 56.400 0.023 0.000 0.800 73 E CB -0.475 29.237 29.700 0.020 0.000 0.746 73 E HN 0.530 nan 8.360 nan 0.000 0.452 74 T N -0.245 114.320 114.554 0.018 0.000 2.720 74 T HA -0.206 4.144 4.350 0.000 0.000 0.268 74 T C 2.042 176.699 174.700 -0.071 0.000 1.037 74 T CA 1.435 63.512 62.100 -0.038 0.000 1.144 74 T CB -0.773 68.064 68.868 -0.051 0.000 0.864 74 T HN 0.306 nan 8.240 nan 0.000 0.444 75 C N 1.486 120.776 119.300 -0.017 0.000 2.425 75 C HA -0.031 4.429 4.460 0.000 0.000 0.277 75 C C 2.815 177.809 174.990 0.005 0.000 1.280 75 C CA 0.407 59.424 59.018 -0.001 0.000 1.744 75 C CB -1.065 26.713 27.740 0.063 0.000 1.989 75 C HN 0.555 nan 8.230 nan 0.000 0.491 76 R N 0.618 121.123 120.500 0.007 0.000 2.115 76 R HA -0.011 4.329 4.340 0.000 0.000 0.230 76 R C 1.955 178.254 176.300 -0.001 0.000 1.111 76 R CA 0.982 57.086 56.100 0.007 0.000 0.976 76 R CB -0.356 29.947 30.300 0.005 0.000 0.870 76 R HN 0.521 nan 8.270 nan 0.000 0.445 77 L N 0.080 121.294 121.223 -0.015 0.000 2.141 77 L HA -0.098 4.242 4.340 0.000 0.000 0.209 77 L C 2.442 179.305 176.870 -0.013 0.000 1.094 77 L CA 1.132 55.961 54.840 -0.019 0.000 0.763 77 L CB -0.259 41.781 42.059 -0.032 0.000 0.908 77 L HN 0.197 nan 8.230 nan 0.000 0.437 78 M N -1.079 118.507 119.600 -0.024 0.000 2.099 78 M HA -0.177 4.303 4.480 0.000 0.000 0.262 78 M C 2.333 178.649 176.300 0.026 0.000 1.067 78 M CA 1.394 56.688 55.300 -0.011 0.000 1.124 78 M CB -0.290 32.286 32.600 -0.040 0.000 1.353 78 M HN 0.017 nan 8.290 nan 0.000 0.410 79 V N -0.555 119.380 119.914 0.035 0.000 2.252 79 V HA -0.322 3.798 4.120 0.000 0.000 0.249 79 V C 2.429 178.547 176.094 0.040 0.000 1.056 79 V CA 2.243 64.574 62.300 0.052 0.000 1.022 79 V CB -0.855 30.994 31.823 0.044 0.000 0.641 79 V HN 0.472 nan 8.190 nan 0.000 0.445 80 S N -0.665 115.049 115.700 0.024 0.000 2.372 80 S HA -0.335 4.135 4.470 0.000 0.000 0.227 80 S C 1.983 176.597 174.600 0.023 0.000 1.044 80 S CA 2.621 60.831 58.200 0.017 0.000 1.050 80 S CB -0.445 62.757 63.200 0.004 0.000 0.901 80 S HN 0.623 nan 8.310 nan 0.000 0.447 81 M N -0.261 119.355 119.600 0.025 0.000 2.446 81 M HA 0.010 4.490 4.480 0.000 0.000 0.263 81 M C 1.109 177.432 176.300 0.037 0.000 1.066 81 M CA 1.492 56.812 55.300 0.034 0.000 1.087 81 M CB 0.024 32.651 32.600 0.044 0.000 1.406 81 M HN 0.300 nan 8.290 nan 0.000 0.459 82 L N -1.489 119.758 121.223 0.040 0.000 2.685 82 L HA 0.238 4.578 4.340 0.000 0.000 0.235 82 L C 0.277 177.176 176.870 0.049 0.000 1.070 82 L CA -0.399 54.468 54.840 0.045 0.000 0.888 82 L CB 0.118 42.209 42.059 0.054 0.000 1.203 82 L HN 0.045 nan 8.230 nan 0.000 0.499 83 D N 1.450 121.880 120.400 0.050 0.000 2.426 83 D HA -0.043 4.597 4.640 0.000 0.000 0.261 83 D C 1.235 177.557 176.300 0.037 0.000 1.245 83 D CA 0.362 54.390 54.000 0.047 0.000 0.917 83 D CB 0.827 41.651 40.800 0.040 0.000 1.123 83 D HN 0.250 nan 8.370 nan 0.000 0.508 84 R N 2.342 122.865 120.500 0.038 0.000 2.072 84 R HA 0.049 4.389 4.340 0.000 0.000 0.214 84 R C 0.464 176.780 176.300 0.025 0.000 1.168 84 R CA 0.272 56.390 56.100 0.030 0.000 1.020 84 R CB -0.488 29.830 30.300 0.030 0.000 0.914 84 R HN 0.223 nan 8.270 nan 0.000 0.449 85 D N 2.775 123.192 120.400 0.028 0.000 2.652 85 D HA 0.086 4.726 4.640 0.000 0.000 0.247 85 D C -0.063 176.250 176.300 0.021 0.000 1.232 85 D CA -0.012 54.002 54.000 0.024 0.000 0.863 85 D CB -0.274 40.542 40.800 0.027 0.000 1.023 85 D HN 0.287 nan 8.370 nan 0.000 0.474 86 M N -0.111 119.501 119.600 0.019 0.000 2.173 86 M HA -0.290 4.190 4.480 0.000 0.000 0.197 86 M C 0.757 177.068 176.300 0.018 0.000 0.296 86 M CA 0.852 56.161 55.300 0.015 0.000 0.385 86 M CB -1.963 30.642 32.600 0.009 0.000 1.141 86 M HN 0.390 nan 8.290 nan 0.000 0.938 87 S N -1.038 114.677 115.700 0.025 0.000 2.439 87 S HA 0.329 4.799 4.470 0.000 0.000 0.224 87 S C 1.638 176.253 174.600 0.025 0.000 1.029 87 S CA 0.670 58.887 58.200 0.028 0.000 0.946 87 S CB 0.559 63.782 63.200 0.039 0.000 0.797 87 S HN 1.255 nan 8.310 nan 0.000 0.504 88 G N 1.641 110.457 108.800 0.027 0.000 2.149 88 G HA2 -0.172 3.788 3.960 0.000 0.000 0.235 88 G HA3 -0.172 3.788 3.960 0.000 0.000 0.235 88 G C 0.125 175.044 174.900 0.031 0.000 1.018 88 G CA 0.462 45.577 45.100 0.024 0.000 0.728 88 G HN 1.251 nan 8.290 nan 0.000 0.508 89 T N -3.428 111.153 114.554 0.045 0.000 2.812 89 T HA 0.813 5.163 4.350 0.000 0.000 0.294 89 T C -0.507 174.248 174.700 0.091 0.000 1.159 89 T CA -0.302 61.832 62.100 0.058 0.000 1.008 89 T CB 2.663 71.565 68.868 0.056 0.000 1.289 89 T HN 0.908 nan 8.240 nan 0.000 0.514 90 M N 0.437 120.115 119.600 0.131 0.000 2.433 90 M HA 0.626 5.106 4.480 0.000 0.000 0.290 90 M C -0.338 176.153 176.300 0.319 0.000 1.173 90 M CA -0.385 55.033 55.300 0.198 0.000 0.905 90 M CB 2.159 34.891 32.600 0.221 0.000 1.692 90 M HN 1.118 nan 8.290 nan 0.000 0.462 91 G N 1.133 110.113 108.800 0.300 0.000 2.502 91 G HA2 0.334 4.294 3.960 0.000 0.000 0.305 91 G HA3 0.334 4.294 3.960 0.000 0.000 0.305 91 G C -0.152 174.912 174.900 0.273 0.000 1.190 91 G CA -0.542 44.757 45.100 0.330 0.000 0.933 91 G HN 0.882 nan 8.290 nan 0.000 0.503 92 F N 0.460 120.213 119.950 -0.328 0.000 2.216 92 F HA -0.132 4.395 4.527 0.000 0.000 0.300 92 F C 2.287 178.023 175.800 -0.106 0.000 1.085 92 F CA 1.453 59.020 58.000 -0.722 0.000 1.326 92 F CB 0.285 38.667 39.000 -1.030 0.000 1.027 92 F HN 0.321 nan 8.300 nan 0.000 0.497 93 N N 0.853 119.440 118.700 -0.188 0.000 2.244 93 N HA -0.157 4.583 4.740 0.000 0.000 0.183 93 N C 1.555 176.970 175.510 -0.158 0.000 1.016 93 N CA 1.605 54.520 53.050 -0.224 0.000 0.866 93 N CB -0.350 38.096 38.487 -0.069 0.000 0.980 93 N HN 0.572 nan 8.380 nan 0.000 0.430 94 E N -0.192 119.991 120.200 -0.029 0.000 2.112 94 E HA -0.111 4.239 4.350 0.000 0.000 0.190 94 E C 1.520 178.162 176.600 0.070 0.000 0.979 94 E CA 0.399 56.819 56.400 0.033 0.000 0.814 94 E CB -0.314 29.446 29.700 0.100 0.000 0.762 94 E HN 0.282 nan 8.360 nan 0.000 0.460 95 F N 2.579 122.520 119.950 -0.014 0.000 2.216 95 F HA -0.103 4.424 4.527 0.000 0.000 0.300 95 F C 2.009 177.797 175.800 -0.019 0.000 1.085 95 F CA 1.320 59.370 58.000 0.084 0.000 1.326 95 F CB 0.111 39.304 39.000 0.321 0.000 1.027 95 F HN -0.223 nan 8.300 nan 0.000 0.497 96 K N 0.146 120.357 120.400 -0.315 0.000 2.031 96 K HA -0.190 4.130 4.320 0.000 0.000 0.205 96 K C 2.219 178.701 176.600 -0.197 0.000 1.049 96 K CA 1.463 57.525 56.287 -0.374 0.000 0.939 96 K CB -0.268 31.951 32.500 -0.469 0.000 0.717 96 K HN 0.374 nan 8.250 nan 0.000 0.438 97 E N 0.820 120.927 120.200 -0.155 0.000 2.031 97 E HA -0.230 4.120 4.350 0.000 0.000 0.193 97 E C 2.097 178.619 176.600 -0.130 0.000 0.994 97 E CA 1.078 57.410 56.400 -0.113 0.000 0.800 97 E CB -0.055 29.596 29.700 -0.082 0.000 0.752 97 E HN 0.100 nan 8.360 nan 0.000 0.447 98 L N 0.340 121.491 121.223 -0.120 0.000 1.978 98 L HA -0.216 4.124 4.340 0.000 0.000 0.218 98 L C 2.123 178.875 176.870 -0.196 0.000 1.075 98 L CA 2.347 57.100 54.840 -0.144 0.000 0.767 98 L CB -0.934 41.088 42.059 -0.061 0.000 0.890 98 L HN 0.383 nan 8.230 nan 0.000 0.434 99 W N -0.106 120.950 121.300 -0.406 0.000 2.325 99 W HA -0.288 4.372 4.660 0.000 0.000 0.299 99 W C 2.440 178.801 176.519 -0.264 0.000 1.215 99 W CA 2.785 59.897 57.345 -0.387 0.000 1.244 99 W CB -0.360 28.756 29.460 -0.574 0.000 1.140 99 W HN 0.366 nan 8.180 nan 0.000 0.523 100 A N -0.993 121.830 122.820 0.005 0.000 1.898 100 A HA -0.147 4.173 4.320 0.000 0.000 0.216 100 A C 1.965 179.403 177.584 -0.242 0.000 1.181 100 A CA 2.013 54.022 52.037 -0.047 0.000 0.620 100 A CB -1.124 17.851 19.000 -0.041 0.000 0.819 100 A HN 0.115 nan 8.150 nan 0.000 0.442 101 V N 0.380 120.079 119.914 -0.358 0.000 2.261 101 V HA -0.249 3.871 4.120 0.000 0.000 0.246 101 V C 2.565 178.167 176.094 -0.820 0.000 1.047 101 V CA 1.893 63.803 62.300 -0.650 0.000 1.015 101 V CB -0.805 30.578 31.823 -0.734 0.000 0.642 101 V HN 0.568 nan 8.190 nan 0.000 0.446 102 L N 0.251 121.116 121.223 -0.597 0.000 2.079 102 L HA -0.232 4.108 4.340 0.000 0.000 0.210 102 L C 2.428 179.143 176.870 -0.259 0.000 1.081 102 L CA 1.994 56.613 54.840 -0.368 0.000 0.752 102 L CB -0.812 41.051 42.059 -0.327 0.000 0.896 102 L HN 0.426 nan 8.230 nan 0.000 0.433 103 N N 0.373 118.832 118.700 -0.402 0.000 2.188 103 N HA -0.118 4.622 4.740 0.000 0.000 0.184 103 N C 1.798 177.216 175.510 -0.154 0.000 1.018 103 N CA 1.381 54.239 53.050 -0.320 0.000 0.858 103 N CB -0.222 38.055 38.487 -0.350 0.000 0.989 103 N HN 0.241 nan 8.380 nan 0.000 0.426 104 G N -0.270 108.406 108.800 -0.207 0.000 2.453 104 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 104 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 104 G C 1.052 175.923 174.900 -0.048 0.000 1.201 104 G CA 0.685 45.675 45.100 -0.184 0.000 0.784 104 G HN 0.309 nan 8.290 nan 0.000 0.545 105 W N 1.151 122.461 121.300 0.016 0.000 2.325 105 W HA -0.072 4.588 4.660 0.000 0.000 0.299 105 W C 2.732 179.432 176.519 0.302 0.000 1.215 105 W CA 0.999 58.483 57.345 0.232 0.000 1.244 105 W CB -0.807 28.800 29.460 0.246 0.000 1.140 105 W HN 0.304 nan 8.180 nan 0.000 0.523 106 R N 0.369 121.135 120.500 0.444 0.000 2.120 106 R HA -0.197 4.143 4.340 0.000 0.000 0.234 106 R C 1.993 178.471 176.300 0.296 0.000 1.123 106 R CA 1.559 57.929 56.100 0.450 0.000 0.975 106 R CB -0.308 30.174 30.300 0.303 0.000 0.866 106 R HN -0.031 nan 8.270 nan 0.000 0.446 107 Q N 0.309 120.190 119.800 0.134 0.000 2.046 107 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 107 Q C 1.779 177.843 176.000 0.106 0.000 0.975 107 Q CA 2.041 57.868 55.803 0.040 0.000 0.836 107 Q CB -0.509 28.168 28.738 -0.102 0.000 0.896 107 Q HN 0.643 nan 8.270 nan 0.000 0.428 108 H N -1.420 117.776 119.070 0.210 0.000 2.267 108 H HA -0.155 4.402 4.556 0.000 0.000 0.297 108 H C 1.724 177.140 175.328 0.146 0.000 1.080 108 H CA 1.241 57.388 56.048 0.165 0.000 1.278 108 H CB -0.246 29.706 29.762 0.316 0.000 1.365 108 H HN 0.214 nan 8.280 nan 0.000 0.489 109 F N 0.987 121.028 119.950 0.151 0.000 2.120 109 F HA -0.253 4.274 4.527 -0.000 0.000 0.300 109 F C 2.309 178.149 175.800 0.067 0.000 1.095 109 F CA 1.375 59.312 58.000 -0.105 0.000 1.249 109 F CB -0.405 38.410 39.000 -0.308 0.000 0.995 109 F HN 0.060 nan 8.300 nan 0.000 0.480 110 I N -0.029 120.762 120.570 0.369 0.000 2.394 110 I HA -0.283 3.887 4.170 0.000 0.000 0.251 110 I C 2.561 178.727 176.117 0.083 0.000 1.136 110 I CA 1.490 62.948 61.300 0.263 0.000 1.425 110 I CB -0.374 37.740 38.000 0.191 0.000 1.079 110 I HN 0.323 nan 8.210 nan 0.000 0.425 111 S N -0.563 115.145 115.700 0.014 0.000 2.447 111 S HA -0.096 4.374 4.470 0.000 0.000 0.233 111 S C 1.863 176.379 174.600 -0.139 0.000 1.006 111 S CA 0.834 58.975 58.200 -0.099 0.000 0.957 111 S CB -0.690 62.399 63.200 -0.184 0.000 0.773 111 S HN 0.460 nan 8.310 nan 0.000 0.507 112 F N 1.493 121.382 119.950 -0.102 0.000 2.343 112 F HA 0.254 4.781 4.527 0.000 0.000 0.286 112 F C 1.081 176.768 175.800 -0.189 0.000 1.057 112 F CA 0.022 57.926 58.000 -0.160 0.000 1.365 112 F CB 0.198 39.053 39.000 -0.243 0.000 1.114 112 F HN 0.216 nan 8.300 nan 0.000 0.545 113 D N 0.021 120.378 120.400 -0.071 0.000 2.522 113 D HA 0.098 4.738 4.640 0.000 0.000 0.218 113 D C 0.566 176.902 176.300 0.060 0.000 1.149 113 D CA 0.109 54.072 54.000 -0.062 0.000 0.981 113 D CB 0.659 41.358 40.800 -0.168 0.000 1.041 113 D HN -0.040 nan 8.370 nan 0.000 0.518 114 S N 1.912 117.641 115.700 0.049 0.000 2.436 114 S HA -0.119 4.351 4.470 0.000 0.000 0.228 114 S C 1.141 175.769 174.600 0.046 0.000 1.014 114 S CA 0.412 58.639 58.200 0.046 0.000 0.950 114 S CB 0.021 63.239 63.200 0.029 0.000 0.784 114 S HN 0.663 nan 8.310 nan 0.000 0.504 115 D N 0.832 121.262 120.400 0.051 0.000 2.336 115 D HA 0.053 4.693 4.640 0.000 0.000 0.229 115 D C 0.399 176.742 176.300 0.070 0.000 1.061 115 D CA -0.094 53.935 54.000 0.047 0.000 0.875 115 D CB -0.300 40.524 40.800 0.039 0.000 0.904 115 D HN 0.087 nan 8.370 nan 0.000 0.525 116 R N 0.395 120.964 120.500 0.115 0.000 3.502 116 R HA -0.225 4.115 4.340 0.000 0.000 0.266 116 R C 1.222 177.650 176.300 0.214 0.000 1.077 116 R CA 0.765 56.978 56.100 0.188 0.000 0.718 116 R CB -2.223 28.110 30.300 0.054 0.000 1.120 116 R HN 0.366 nan 8.270 nan 0.000 0.457 117 S N -2.262 113.543 115.700 0.175 0.000 2.453 117 S HA 0.069 4.539 4.470 0.000 0.000 0.231 117 S C 1.748 176.442 174.600 0.156 0.000 1.005 117 S CA 0.835 59.112 58.200 0.127 0.000 0.949 117 S CB 0.440 63.686 63.200 0.078 0.000 0.774 117 S HN 1.093 nan 8.310 nan 0.000 0.510 118 G N 0.745 109.681 108.800 0.227 0.000 2.199 118 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 118 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 118 G C 0.252 175.253 174.900 0.170 0.000 0.982 118 G CA 0.512 45.646 45.100 0.057 0.000 0.632 118 G HN 1.335 nan 8.290 nan 0.000 0.529 119 T N -2.573 112.094 114.554 0.188 0.000 2.916 119 T HA 0.829 5.179 4.350 0.000 0.000 0.292 119 T C -0.585 174.081 174.700 -0.056 0.000 1.064 119 T CA -0.379 61.817 62.100 0.160 0.000 1.011 119 T CB 3.189 72.103 68.868 0.077 0.000 1.152 119 T HN 0.960 nan 8.240 nan 0.000 0.510 120 V N 0.048 119.894 119.914 -0.112 0.000 3.130 120 V HA 0.437 4.557 4.120 0.000 0.000 0.310 120 V C -0.942 175.057 176.094 -0.158 0.000 1.158 120 V CA -1.013 61.114 62.300 -0.287 0.000 1.029 120 V CB 2.318 33.810 31.823 -0.552 0.000 1.057 120 V HN 1.049 nan 8.190 nan 0.000 0.436 121 D N 2.857 123.119 120.400 -0.231 0.000 2.304 121 D HA 0.238 4.879 4.640 0.000 0.000 0.250 121 D C -1.683 174.526 176.300 -0.152 0.000 1.107 121 D CA -1.186 52.710 54.000 -0.172 0.000 0.885 121 D CB 2.208 42.888 40.800 -0.200 0.000 1.192 121 D HN 0.248 nan 8.370 nan 0.000 0.436 122 P HA -0.256 nan 4.420 nan 0.000 0.219 122 P C 1.437 178.688 177.300 -0.082 0.000 1.153 122 P CA 1.581 64.650 63.100 -0.051 0.000 0.865 122 P CB 0.204 31.886 31.700 -0.031 0.000 0.788 123 Q N -0.065 119.664 119.800 -0.118 0.000 2.119 123 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 123 Q C 1.871 177.772 176.000 -0.165 0.000 0.972 123 Q CA 1.551 57.281 55.803 -0.123 0.000 0.847 123 Q CB -1.149 27.517 28.738 -0.120 0.000 0.903 123 Q HN 0.347 nan 8.270 nan 0.000 0.433 124 E N 1.076 121.096 120.200 -0.300 0.000 2.051 124 E HA -0.155 4.195 4.350 0.000 0.000 0.192 124 E C 1.967 178.519 176.600 -0.080 0.000 0.991 124 E CA 1.178 57.323 56.400 -0.425 0.000 0.799 124 E CB -0.190 28.925 29.700 -0.975 0.000 0.748 124 E HN 0.227 nan 8.360 nan 0.000 0.449 125 L N 1.132 122.335 121.223 -0.034 0.000 2.131 125 L HA -0.211 4.129 4.340 0.000 0.000 0.210 125 L C 1.853 178.656 176.870 -0.112 0.000 1.092 125 L CA 1.759 56.576 54.840 -0.039 0.000 0.759 125 L CB -0.317 41.718 42.059 -0.039 0.000 0.903 125 L HN 0.082 nan 8.230 nan 0.000 0.435 126 Q N -0.341 119.407 119.800 -0.086 0.000 2.079 126 Q HA -0.239 4.101 4.340 0.000 0.000 0.200 126 Q C 2.181 178.141 176.000 -0.067 0.000 0.974 126 Q CA 2.007 57.763 55.803 -0.078 0.000 0.840 126 Q CB -0.166 28.536 28.738 -0.060 0.000 0.898 126 Q HN 0.638 nan 8.270 nan 0.000 0.430 127 K N 0.680 121.053 120.400 -0.045 0.000 2.025 127 K HA -0.107 4.213 4.320 0.000 0.000 0.207 127 K C 2.061 178.638 176.600 -0.038 0.000 1.049 127 K CA 1.285 57.561 56.287 -0.019 0.000 0.933 127 K CB -0.318 32.204 32.500 0.037 0.000 0.714 127 K HN 0.117 nan 8.250 nan 0.000 0.438 128 A N 1.698 124.503 122.820 -0.025 0.000 1.869 128 A HA -0.204 4.116 4.320 0.000 0.000 0.218 128 A C 2.261 179.749 177.584 -0.160 0.000 1.203 128 A CA 2.054 54.043 52.037 -0.080 0.000 0.638 128 A CB -1.083 17.877 19.000 -0.067 0.000 0.831 128 A HN 0.394 nan 8.150 nan 0.000 0.450 129 L N -0.586 120.522 121.223 -0.192 0.000 2.127 129 L HA -0.199 4.141 4.340 0.000 0.000 0.211 129 L C 2.763 179.575 176.870 -0.097 0.000 1.089 129 L CA 1.835 56.573 54.840 -0.169 0.000 0.757 129 L CB -0.641 41.321 42.059 -0.161 0.000 0.899 129 L HN 0.462 nan 8.230 nan 0.000 0.434 130 T N -2.150 112.353 114.554 -0.085 0.000 2.821 130 T HA -0.143 4.207 4.350 0.000 0.000 0.267 130 T C 1.752 176.392 174.700 -0.099 0.000 1.046 130 T CA 1.635 63.694 62.100 -0.069 0.000 1.139 130 T CB -0.325 68.513 68.868 -0.050 0.000 0.871 130 T HN 0.330 nan 8.240 nan 0.000 0.454 131 T N 2.642 117.134 114.554 -0.102 0.000 3.025 131 T HA 0.063 4.413 4.350 0.000 0.000 0.270 131 T C 1.733 176.349 174.700 -0.139 0.000 1.126 131 T CA 0.691 62.731 62.100 -0.101 0.000 1.105 131 T CB -0.381 68.432 68.868 -0.092 0.000 0.884 131 T HN 0.413 nan 8.240 nan 0.000 0.522 132 M N 0.292 119.759 119.600 -0.222 0.000 2.630 132 M HA 0.166 4.646 4.480 0.000 0.000 0.254 132 M C 2.240 178.058 176.300 -0.803 0.000 1.092 132 M CA 0.931 55.975 55.300 -0.426 0.000 1.087 132 M CB -0.287 32.071 32.600 -0.403 0.000 1.453 132 M HN 0.520 nan 8.290 nan 0.000 0.509 133 G N 0.477 108.959 108.800 -0.531 0.000 2.399 133 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 133 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 133 G C 0.022 174.745 174.900 -0.296 0.000 1.096 133 G CA -0.443 44.404 45.100 -0.421 0.000 0.650 133 G HN 0.350 nan 8.290 nan 0.000 0.512 134 F N 2.307 122.253 119.950 -0.006 0.000 2.593 134 F HA 0.504 5.031 4.527 0.000 0.000 0.393 134 F C 1.133 176.915 175.800 -0.029 0.000 1.037 134 F CA -0.109 57.879 58.000 -0.019 0.000 1.195 134 F CB 0.319 39.299 39.000 -0.032 0.000 1.034 134 F HN 0.238 nan 8.300 nan 0.000 0.552 135 R N 4.364 124.937 120.500 0.121 0.000 2.235 135 R HA 0.513 4.853 4.340 0.000 0.000 0.338 135 R C -1.278 175.050 176.300 0.047 0.000 1.087 135 R CA -0.080 56.052 56.100 0.053 0.000 0.948 135 R CB -0.072 30.246 30.300 0.030 0.000 1.099 135 R HN 0.743 nan 8.270 nan 0.000 0.483 136 L N 3.062 124.309 121.223 0.040 0.000 2.334 136 L HA 0.422 4.762 4.340 0.000 0.000 0.272 136 L C 0.128 176.997 176.870 -0.001 0.000 1.020 136 L CA -1.012 53.835 54.840 0.012 0.000 0.812 136 L CB 1.940 44.006 42.059 0.012 0.000 1.264 136 L HN 0.654 nan 8.230 nan 0.000 0.439 137 N N 2.689 121.383 118.700 -0.010 0.000 2.412 137 N HA -0.010 4.730 4.740 0.000 0.000 0.258 137 N C -1.880 173.623 175.510 -0.012 0.000 1.236 137 N CA -1.070 51.974 53.050 -0.011 0.000 0.882 137 N CB 0.513 38.992 38.487 -0.013 0.000 1.066 137 N HN 0.402 nan 8.380 nan 0.000 0.465 138 P HA -0.188 nan 4.420 nan 0.000 0.221 138 P C 0.575 177.866 177.300 -0.015 0.000 1.145 138 P CA 1.315 64.407 63.100 -0.014 0.000 0.795 138 P CB 0.258 31.950 31.700 -0.014 0.000 0.775 139 Q N -1.496 118.296 119.800 -0.013 0.000 2.083 139 Q HA -0.076 4.265 4.340 0.000 0.000 0.198 139 Q C 2.106 178.098 176.000 -0.013 0.000 0.969 139 Q CA 1.670 57.465 55.803 -0.013 0.000 0.838 139 Q CB -1.606 27.125 28.738 -0.011 0.000 0.900 139 Q HN 0.164 nan 8.270 nan 0.000 0.436 140 T N 0.444 114.989 114.554 -0.015 0.000 2.777 140 T HA -0.100 4.250 4.350 0.000 0.000 0.266 140 T C 1.975 176.666 174.700 -0.015 0.000 1.040 140 T CA 1.264 63.355 62.100 -0.016 0.000 1.141 140 T CB -0.280 68.574 68.868 -0.023 0.000 0.868 140 T HN 0.047 nan 8.240 nan 0.000 0.444 141 V N 2.745 122.648 119.914 -0.019 0.000 2.332 141 V HA -0.204 3.916 4.120 0.000 0.000 0.248 141 V C 2.359 178.439 176.094 -0.024 0.000 1.055 141 V CA 1.578 63.862 62.300 -0.027 0.000 1.038 141 V CB -0.608 31.197 31.823 -0.029 0.000 0.651 141 V HN 0.475 nan 8.190 nan 0.000 0.450 142 N N 0.671 119.360 118.700 -0.018 0.000 2.171 142 N HA -0.117 4.623 4.740 0.000 0.000 0.184 142 N C 2.171 177.679 175.510 -0.003 0.000 1.021 142 N CA 1.715 54.756 53.050 -0.015 0.000 0.854 142 N CB -0.576 37.902 38.487 -0.016 0.000 0.994 142 N HN 0.646 nan 8.380 nan 0.000 0.426 143 S N 0.845 116.544 115.700 -0.001 0.000 2.383 143 S HA -0.069 4.401 4.470 0.000 0.000 0.229 143 S C 2.065 176.681 174.600 0.027 0.000 1.030 143 S CA 0.701 58.905 58.200 0.006 0.000 1.002 143 S CB -0.580 62.620 63.200 0.000 0.000 0.829 143 S HN 0.237 nan 8.310 nan 0.000 0.467 144 I N 2.136 122.730 120.570 0.039 0.000 2.193 144 I HA -0.038 4.132 4.170 0.000 0.000 0.240 144 I C 3.089 179.302 176.117 0.161 0.000 1.084 144 I CA 0.999 62.361 61.300 0.104 0.000 1.365 144 I CB -0.664 37.361 38.000 0.043 0.000 1.064 144 I HN 0.414 nan 8.210 nan 0.000 0.410 145 A N 0.354 123.208 122.820 0.056 0.000 1.986 145 A HA -0.256 4.064 4.320 0.000 0.000 0.220 145 A C 2.266 179.903 177.584 0.089 0.000 1.171 145 A CA 1.684 53.751 52.037 0.051 0.000 0.640 145 A CB -0.402 18.592 19.000 -0.010 0.000 0.811 145 A HN 0.168 nan 8.150 nan 0.000 0.451 146 K N 0.145 120.579 120.400 0.057 0.000 2.025 146 K HA -0.127 4.193 4.320 0.000 0.000 0.207 146 K C 2.093 178.706 176.600 0.023 0.000 1.049 146 K CA 1.723 58.028 56.287 0.030 0.000 0.933 146 K CB -0.467 32.038 32.500 0.009 0.000 0.714 146 K HN 0.434 nan 8.250 nan 0.000 0.438 147 R N -0.427 120.086 120.500 0.021 0.000 2.159 147 R HA -0.128 4.212 4.340 0.000 0.000 0.237 147 R C 1.051 177.209 176.300 -0.237 0.000 1.131 147 R CA 1.489 57.527 56.100 -0.102 0.000 0.982 147 R CB -0.549 29.677 30.300 -0.123 0.000 0.868 147 R HN 0.243 nan 8.270 nan 0.000 0.453 148 Y N -0.011 120.271 120.300 -0.031 0.000 2.625 148 Y HA 0.402 4.953 4.550 0.000 0.000 0.285 148 Y C 0.020 175.917 175.900 -0.005 0.000 1.168 148 Y CA -0.377 57.708 58.100 -0.024 0.000 1.250 148 Y CB 0.559 38.994 38.460 -0.040 0.000 1.130 148 Y HN -0.062 nan 8.280 nan 0.000 0.526 149 S N -0.322 115.419 115.700 0.068 0.000 2.617 149 S HA 0.453 4.923 4.470 0.000 0.000 0.283 149 S C 0.134 174.751 174.600 0.029 0.000 1.189 149 S CA -0.623 57.611 58.200 0.056 0.000 1.036 149 S CB 1.357 64.576 63.200 0.032 0.000 1.014 149 S HN 0.061 nan 8.310 nan 0.000 0.522 150 T N 2.287 116.863 114.554 0.037 0.000 2.864 150 T HA 0.344 4.694 4.350 0.000 0.000 0.310 150 T C 0.143 174.855 174.700 0.020 0.000 1.040 150 T CA -0.326 61.789 62.100 0.025 0.000 0.977 150 T CB 0.909 69.800 68.868 0.038 0.000 0.976 150 T HN 0.930 nan 8.240 nan 0.000 0.459 151 S N 2.349 118.055 115.700 0.009 0.000 3.410 151 S HA -0.197 4.273 4.470 0.000 0.000 0.369 151 S C 1.491 176.095 174.600 0.007 0.000 0.961 151 S CA 1.206 59.409 58.200 0.006 0.000 1.248 151 S CB -1.887 61.317 63.200 0.007 0.000 0.914 151 S HN 2.207 nan 8.310 nan 0.000 0.497 152 G N -0.718 108.086 108.800 0.006 0.000 2.213 152 G HA2 -0.221 3.739 3.960 0.000 0.000 0.236 152 G HA3 -0.221 3.739 3.960 0.000 0.000 0.236 152 G C 0.064 174.967 174.900 0.005 0.000 0.991 152 G CA 0.504 45.606 45.100 0.003 0.000 0.629 152 G HN 0.861 nan 8.290 nan 0.000 0.517 153 K N -0.171 120.240 120.400 0.019 0.000 2.346 153 K HA 0.800 5.120 4.320 0.000 0.000 0.238 153 K C -0.252 176.386 176.600 0.063 0.000 1.039 153 K CA -1.019 55.285 56.287 0.027 0.000 0.861 153 K CB 1.248 33.765 32.500 0.028 0.000 1.278 153 K HN 0.104 nan 8.250 nan 0.000 0.460 154 I N 2.122 122.748 120.570 0.092 0.000 2.382 154 I HA 0.138 4.308 4.170 0.000 0.000 0.285 154 I C 0.674 176.939 176.117 0.246 0.000 1.007 154 I CA -0.569 60.835 61.300 0.173 0.000 1.142 154 I CB 0.960 39.090 38.000 0.217 0.000 1.289 154 I HN 0.610 nan 8.210 nan 0.000 0.453 155 T N 1.689 116.364 114.554 0.202 0.000 2.828 155 T HA 0.167 4.517 4.350 0.000 0.000 0.290 155 T C 1.148 175.939 174.700 0.153 0.000 1.019 155 T CA -0.244 61.959 62.100 0.171 0.000 1.031 155 T CB 1.181 70.111 68.868 0.102 0.000 1.001 155 T HN 0.373 nan 8.240 nan 0.000 0.531 156 F N 1.125 120.868 119.950 -0.345 0.000 2.069 156 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 156 F C 2.166 177.858 175.800 -0.180 0.000 1.113 156 F CA 2.156 59.662 58.000 -0.823 0.000 1.214 156 F CB -0.700 37.589 39.000 -1.186 0.000 0.978 156 F HN 0.768 nan 8.300 nan 0.000 0.474 157 D N 0.254 120.604 120.400 -0.084 0.000 2.116 157 D HA -0.209 4.432 4.640 0.000 0.000 0.193 157 D C 1.865 178.167 176.300 0.005 0.000 0.998 157 D CA 1.764 55.772 54.000 0.014 0.000 0.836 157 D CB -0.366 40.510 40.800 0.127 0.000 0.951 157 D HN 0.340 nan 8.370 nan 0.000 0.449 158 D N -0.980 119.464 120.400 0.073 0.000 2.144 158 D HA -0.156 4.484 4.640 0.000 0.000 0.200 158 D C 1.920 178.244 176.300 0.039 0.000 0.978 158 D CA 0.463 54.549 54.000 0.143 0.000 0.833 158 D CB -0.378 40.561 40.800 0.230 0.000 0.961 158 D HN 0.373 nan 8.370 nan 0.000 0.470 159 Y N 1.506 121.755 120.300 -0.085 0.000 2.097 159 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 159 Y C 2.208 177.934 175.900 -0.289 0.000 1.152 159 Y CA 1.444 59.472 58.100 -0.120 0.000 1.136 159 Y CB -0.159 38.355 38.460 0.089 0.000 0.975 159 Y HN -0.143 nan 8.280 nan 0.000 0.498 160 I N 0.630 121.145 120.570 -0.093 0.000 2.179 160 I HA -0.285 3.885 4.170 0.000 0.000 0.242 160 I C 2.708 178.637 176.117 -0.314 0.000 1.088 160 I CA 1.566 62.731 61.300 -0.225 0.000 1.357 160 I CB -2.045 35.779 38.000 -0.295 0.000 1.051 160 I HN 0.410 nan 8.210 nan 0.000 0.409 161 A N -0.084 122.591 122.820 -0.243 0.000 1.940 161 A HA -0.281 4.039 4.320 0.000 0.000 0.219 161 A C 2.660 180.069 177.584 -0.291 0.000 1.176 161 A CA 1.888 53.812 52.037 -0.187 0.000 0.631 161 A CB -1.266 17.713 19.000 -0.035 0.000 0.814 161 A HN 0.565 nan 8.150 nan 0.000 0.446 162 C N -1.062 117.919 119.300 -0.532 0.000 2.462 162 C HA -0.149 4.311 4.460 0.000 0.000 0.278 162 C C 2.918 177.552 174.990 -0.593 0.000 1.253 162 C CA 1.185 59.699 59.018 -0.841 0.000 1.713 162 C CB -1.637 25.396 27.740 -1.179 0.000 2.049 162 C HN 0.704 nan 8.230 nan 0.000 0.477 163 C N 0.312 119.186 119.300 -0.710 0.000 2.413 163 C HA -0.098 4.362 4.460 0.000 0.000 0.276 163 C C 2.626 177.333 174.990 -0.471 0.000 1.236 163 C CA 1.489 59.997 59.018 -0.851 0.000 1.735 163 C CB -1.467 25.201 27.740 -1.787 0.000 2.031 163 C HN 0.589 nan 8.230 nan 0.000 0.474 164 V N 1.120 120.868 119.914 -0.276 0.000 2.233 164 V HA -0.288 3.832 4.120 0.000 0.000 0.247 164 V C 2.526 178.602 176.094 -0.029 0.000 1.050 164 V CA 2.407 64.726 62.300 0.032 0.000 1.010 164 V CB -0.743 31.083 31.823 0.006 0.000 0.637 164 V HN 0.567 nan 8.190 nan 0.000 0.444 165 K N -0.424 119.915 120.400 -0.102 0.000 2.063 165 K HA -0.240 4.080 4.320 0.000 0.000 0.208 165 K C 2.128 178.670 176.600 -0.097 0.000 1.048 165 K CA 1.850 58.089 56.287 -0.080 0.000 0.928 165 K CB -0.330 32.130 32.500 -0.067 0.000 0.713 165 K HN 0.319 nan 8.250 nan 0.000 0.442 166 L N 1.305 122.439 121.223 -0.147 0.000 2.042 166 L HA -0.165 4.175 4.340 0.000 0.000 0.210 166 L C 2.289 179.058 176.870 -0.168 0.000 1.076 166 L CA 1.656 56.402 54.840 -0.156 0.000 0.749 166 L CB -0.566 41.409 42.059 -0.140 0.000 0.893 166 L HN 0.128 nan 8.230 nan 0.000 0.432 167 R N 0.122 120.600 120.500 -0.035 0.000 2.073 167 R HA -0.044 4.296 4.340 0.000 0.000 0.234 167 R C 2.186 178.478 176.300 -0.014 0.000 1.134 167 R CA 1.656 57.785 56.100 0.048 0.000 0.952 167 R CB -1.162 29.276 30.300 0.230 0.000 0.850 167 R HN 0.534 nan 8.270 nan 0.000 0.433 168 A N 0.619 123.438 122.820 -0.000 0.000 1.902 168 A HA -0.108 4.212 4.320 0.000 0.000 0.217 168 A C 2.490 180.065 177.584 -0.015 0.000 1.181 168 A CA 1.320 53.358 52.037 0.001 0.000 0.623 168 A CB -0.593 18.409 19.000 0.003 0.000 0.818 168 A HN 0.310 nan 8.150 nan 0.000 0.443 169 L N -0.791 120.405 121.223 -0.046 0.000 2.093 169 L HA -0.141 4.199 4.340 0.000 0.000 0.208 169 L C 2.775 179.633 176.870 -0.020 0.000 1.085 169 L CA 1.634 56.459 54.840 -0.026 0.000 0.755 169 L CB -0.765 41.262 42.059 -0.054 0.000 0.904 169 L HN 0.343 nan 8.230 nan 0.000 0.435 170 T N -0.931 113.525 114.554 -0.163 0.000 2.708 170 T HA -0.180 4.170 4.350 0.000 0.000 0.266 170 T C 1.449 176.132 174.700 -0.028 0.000 1.037 170 T CA 1.519 63.477 62.100 -0.237 0.000 1.146 170 T CB -0.247 68.171 68.868 -0.750 0.000 0.865 170 T HN 0.304 nan 8.240 nan 0.000 0.435 171 D N 1.402 121.790 120.400 -0.020 0.000 2.104 171 D HA -0.065 4.575 4.640 0.000 0.000 0.194 171 D C 2.435 178.777 176.300 0.069 0.000 0.994 171 D CA 1.265 55.291 54.000 0.042 0.000 0.830 171 D CB -0.485 40.340 40.800 0.041 0.000 0.959 171 D HN 0.333 nan 8.370 nan 0.000 0.452 172 S N -0.111 115.637 115.700 0.080 0.000 2.442 172 S HA -0.126 4.344 4.470 0.000 0.000 0.236 172 S C 1.704 176.389 174.600 0.141 0.000 1.007 172 S CA 0.357 58.617 58.200 0.100 0.000 0.965 172 S CB -0.273 62.995 63.200 0.114 0.000 0.773 172 S HN 0.260 nan 8.310 nan 0.000 0.504 173 F N 2.793 122.778 119.950 0.058 0.000 2.179 173 F HA 0.083 4.610 4.527 0.000 0.000 0.292 173 F C 2.384 178.195 175.800 0.018 0.000 1.089 173 F CA 0.767 58.817 58.000 0.082 0.000 1.295 173 F CB -0.045 39.004 39.000 0.081 0.000 1.041 173 F HN -0.071 nan 8.300 nan 0.000 0.487 174 R N 0.361 120.989 120.500 0.212 0.000 2.105 174 R HA -0.145 4.195 4.340 0.000 0.000 0.239 174 R C 2.257 178.553 176.300 -0.007 0.000 1.135 174 R CA 1.296 57.466 56.100 0.118 0.000 0.967 174 R CB -0.862 29.511 30.300 0.122 0.000 0.861 174 R HN 0.337 nan 8.270 nan 0.000 0.442 175 R N 0.460 120.951 120.500 -0.014 0.000 2.152 175 R HA -0.069 4.271 4.340 0.000 0.000 0.232 175 R C 2.129 178.361 176.300 -0.114 0.000 1.117 175 R CA 1.179 57.253 56.100 -0.044 0.000 0.981 175 R CB -0.041 30.246 30.300 -0.021 0.000 0.870 175 R HN 0.170 nan 8.270 nan 0.000 0.451 176 R N -0.482 119.891 120.500 -0.212 0.000 2.223 176 R HA -0.024 4.316 4.340 0.000 0.000 0.198 176 R C 0.190 176.284 176.300 -0.344 0.000 0.984 176 R CA 0.383 56.288 56.100 -0.325 0.000 1.018 176 R CB 0.286 30.270 30.300 -0.527 0.000 0.945 176 R HN -0.025 nan 8.270 nan 0.000 0.479 177 D N 0.029 120.233 120.400 -0.326 0.000 2.767 177 D HA 0.118 4.758 4.640 0.000 0.000 0.241 177 D C 0.244 176.485 176.300 -0.098 0.000 1.187 177 D CA 0.039 53.897 54.000 -0.238 0.000 0.999 177 D CB 0.464 41.132 40.800 -0.220 0.000 1.042 177 D HN -0.129 nan 8.370 nan 0.000 0.510 178 S N 0.582 116.224 115.700 -0.096 0.000 2.356 178 S HA -0.147 4.323 4.470 0.000 0.000 0.223 178 S C 2.022 176.605 174.600 -0.028 0.000 1.032 178 S CA 1.056 59.225 58.200 -0.052 0.000 1.005 178 S CB -0.066 63.101 63.200 -0.055 0.000 0.867 178 S HN 0.605 nan 8.310 nan 0.000 0.449 179 A N 0.159 122.960 122.820 -0.032 0.000 2.172 179 A HA 0.014 4.334 4.320 0.000 0.000 0.216 179 A C 1.032 178.619 177.584 0.005 0.000 1.154 179 A CA 0.905 52.934 52.037 -0.013 0.000 0.701 179 A CB -0.524 18.466 19.000 -0.017 0.000 0.789 179 A HN 0.535 nan 8.150 nan 0.000 0.465 180 Q N -1.573 118.233 119.800 0.011 0.000 2.487 180 Q HA -0.255 4.085 4.340 0.000 0.000 0.279 180 Q C 0.455 176.487 176.000 0.054 0.000 1.228 180 Q CA 0.935 56.764 55.803 0.043 0.000 0.873 180 Q CB -1.397 27.366 28.738 0.042 0.000 1.260 180 Q HN 0.974 nan 8.270 nan 0.000 0.471 181 Q N -1.727 118.102 119.800 0.049 0.000 2.320 181 Q HA 0.278 4.618 4.340 0.000 0.000 0.201 181 Q C 1.264 177.322 176.000 0.096 0.000 0.910 181 Q CA 0.457 56.293 55.803 0.055 0.000 0.946 181 Q CB 0.498 29.255 28.738 0.032 0.000 1.062 181 Q HN 0.524 nan 8.270 nan 0.000 0.503 182 G N 1.002 109.895 108.800 0.156 0.000 2.175 182 G HA2 -0.259 3.701 3.960 0.000 0.000 0.265 182 G HA3 -0.259 3.701 3.960 0.000 0.000 0.265 182 G C 0.074 175.177 174.900 0.338 0.000 0.979 182 G CA 0.851 46.091 45.100 0.233 0.000 0.663 182 G HN 0.316 nan 8.290 nan 0.000 0.533 183 M N -0.219 119.545 119.600 0.273 0.000 2.464 183 M HA 0.652 5.132 4.480 0.000 0.000 0.308 183 M C -0.674 175.677 176.300 0.086 0.000 1.127 183 M CA -0.797 54.673 55.300 0.284 0.000 0.913 183 M CB 2.355 35.040 32.600 0.142 0.000 1.689 183 M HN -0.023 nan 8.290 nan 0.000 0.445 184 V N 2.241 122.203 119.914 0.079 0.000 2.525 184 V HA 0.323 4.443 4.120 0.000 0.000 0.299 184 V C -0.166 175.893 176.094 -0.058 0.000 1.034 184 V CA -0.834 61.294 62.300 -0.287 0.000 0.863 184 V CB 2.082 33.358 31.823 -0.912 0.000 0.999 184 V HN 0.917 nan 8.190 nan 0.000 0.423 185 N N 4.840 123.461 118.700 -0.132 0.000 2.719 185 N HA 0.335 5.075 4.740 0.000 0.000 0.243 185 N C -0.699 174.797 175.510 -0.023 0.000 1.104 185 N CA -0.327 52.717 53.050 -0.010 0.000 0.981 185 N CB 0.235 38.708 38.487 -0.023 0.000 1.290 185 N HN 0.480 nan 8.380 nan 0.000 0.513 186 F N 0.857 120.819 119.950 0.020 0.000 2.450 186 F HA 0.094 4.621 4.527 0.000 0.000 0.339 186 F C 1.429 177.264 175.800 0.057 0.000 1.146 186 F CA -0.200 57.835 58.000 0.059 0.000 1.267 186 F CB 1.060 40.154 39.000 0.155 0.000 1.178 186 F HN 0.215 nan 8.300 nan 0.000 0.585 187 S N 1.885 117.763 115.700 0.297 0.000 2.687 187 S HA 0.168 4.638 4.470 0.000 0.000 0.283 187 S C 0.850 175.622 174.600 0.286 0.000 1.170 187 S CA -0.669 57.660 58.200 0.215 0.000 1.008 187 S CB 0.528 63.814 63.200 0.144 0.000 1.026 187 S HN 0.660 nan 8.310 nan 0.000 0.541 188 Y N 1.902 122.287 120.300 0.141 0.000 2.097 188 Y HA -0.180 4.370 4.550 0.000 0.000 0.282 188 Y C 2.271 178.294 175.900 0.205 0.000 1.152 188 Y CA 2.389 60.588 58.100 0.165 0.000 1.136 188 Y CB -0.282 38.236 38.460 0.097 0.000 0.975 188 Y HN 0.883 nan 8.280 nan 0.000 0.498 189 D N -0.365 119.995 120.400 -0.067 0.000 2.144 189 D HA -0.215 4.425 4.640 0.000 0.000 0.199 189 D C 1.567 177.831 176.300 -0.060 0.000 0.984 189 D CA 1.662 55.565 54.000 -0.163 0.000 0.834 189 D CB -0.236 40.548 40.800 -0.026 0.000 0.955 189 D HN 0.502 nan 8.370 nan 0.000 0.465 190 D N -0.396 120.050 120.400 0.077 0.000 2.117 190 D HA -0.182 4.458 4.640 0.000 0.000 0.198 190 D C 2.068 178.509 176.300 0.234 0.000 0.982 190 D CA 0.705 54.796 54.000 0.152 0.000 0.828 190 D CB -0.577 40.345 40.800 0.202 0.000 0.967 190 D HN 0.252 nan 8.370 nan 0.000 0.464 191 F N 0.519 120.541 119.950 0.120 0.000 2.095 191 F HA -0.179 4.348 4.527 0.000 0.000 0.298 191 F C 2.050 177.753 175.800 -0.161 0.000 1.104 191 F CA 1.193 59.144 58.000 -0.080 0.000 1.232 191 F CB -0.015 38.906 39.000 -0.131 0.000 0.987 191 F HN -0.043 nan 8.300 nan 0.000 0.475 192 I N 1.090 121.473 120.570 -0.312 0.000 2.202 192 I HA -0.265 3.905 4.170 0.000 0.000 0.242 192 I C 2.459 178.400 176.117 -0.293 0.000 1.091 192 I CA 1.725 62.775 61.300 -0.417 0.000 1.368 192 I CB -1.691 36.040 38.000 -0.450 0.000 1.058 192 I HN 0.367 nan 8.210 nan 0.000 0.410 193 Q N 0.627 120.317 119.800 -0.184 0.000 2.119 193 Q HA -0.180 4.160 4.340 0.000 0.000 0.201 193 Q C 2.470 178.406 176.000 -0.107 0.000 0.972 193 Q CA 1.999 57.733 55.803 -0.115 0.000 0.847 193 Q CB -1.569 27.132 28.738 -0.061 0.000 0.903 193 Q HN 0.496 nan 8.270 nan 0.000 0.433 194 C N -0.011 119.232 119.300 -0.095 0.000 2.413 194 C HA -0.072 4.388 4.460 0.000 0.000 0.277 194 C C 2.484 177.386 174.990 -0.146 0.000 1.228 194 C CA 1.120 60.102 59.018 -0.060 0.000 1.731 194 C CB -0.897 26.884 27.740 0.069 0.000 2.042 194 C HN 0.512 nan 8.230 nan 0.000 0.468 195 V N 1.132 120.859 119.914 -0.312 0.000 2.407 195 V HA -0.120 4.000 4.120 0.000 0.000 0.245 195 V C 2.498 178.461 176.094 -0.218 0.000 1.041 195 V CA 1.997 64.106 62.300 -0.319 0.000 1.040 195 V CB -0.648 30.831 31.823 -0.574 0.000 0.671 195 V HN 0.529 nan 8.190 nan 0.000 0.455 196 M N 0.805 120.274 119.600 -0.217 0.000 2.492 196 M HA -0.043 4.437 4.480 0.000 0.000 0.262 196 M C 2.039 178.282 176.300 -0.095 0.000 1.090 196 M CA 1.621 56.836 55.300 -0.143 0.000 1.110 196 M CB -0.594 31.923 32.600 -0.138 0.000 1.407 196 M HN 0.645 nan 8.290 nan 0.000 0.470 197 T N -2.769 111.731 114.554 -0.089 0.000 3.081 197 T HA 0.204 4.554 4.350 0.000 0.000 0.250 197 T C 0.819 175.493 174.700 -0.043 0.000 1.100 197 T CA -0.175 61.892 62.100 -0.055 0.000 1.038 197 T CB -0.255 68.586 68.868 -0.045 0.000 0.962 197 T HN 0.005 nan 8.240 nan 0.000 0.516 198 V N 0.000 119.881 119.914 -0.055 0.000 2.409 198 V HA 0.000 4.120 4.120 0.000 0.000 0.244 198 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 198 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 198 V HN 0.000 nan 8.190 nan 0.000 0.556