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 1wvt_1_B DATA FIRST_RESID 23 DATA SEQUENCE DSEIVKALGD LDELNSVLGV VSSLYPELSE VIQKLQNDIF SISSEIAGFD DATA SEQUENCE XNFSDEKVKG IEELITNYSK ELEPLRNFVL PGGHIASSFL HLARAVCRRA DATA SEQUENCE ERSVVTLLKE SKAKEVHAKY LNRLSSLLFV LALVVNKRTN NPNVIWR 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.296 176.300 -0.007 0.000 2.045 23 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 23 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 24 S N 0.273 115.969 115.700 -0.005 0.000 2.419 24 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 24 S C 1.780 176.377 174.600 -0.005 0.000 1.016 24 S CA 1.510 59.707 58.200 -0.004 0.000 0.974 24 S CB -0.198 63.000 63.200 -0.003 0.000 0.786 24 S HN 0.361 nan 8.310 nan 0.000 0.492 25 E N 1.105 121.303 120.200 -0.005 0.000 2.047 25 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 25 E C 1.932 178.528 176.600 -0.008 0.000 0.987 25 E CA 1.425 57.823 56.400 -0.004 0.000 0.799 25 E CB -0.265 29.434 29.700 -0.002 0.000 0.752 25 E HN 0.605 nan 8.360 nan 0.000 0.449 26 I N 0.054 120.618 120.570 -0.010 0.000 2.142 26 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 26 I C 2.264 178.369 176.117 -0.021 0.000 1.078 26 I CA 0.839 62.129 61.300 -0.017 0.000 1.343 26 I CB -0.351 37.639 38.000 -0.018 0.000 1.046 26 I HN 0.056 nan 8.210 nan 0.000 0.405 27 V N 1.130 121.035 119.914 -0.015 0.000 2.282 27 V HA -0.356 3.764 4.120 -0.000 0.000 0.249 27 V C 2.565 178.651 176.094 -0.013 0.000 1.057 27 V CA 2.195 64.486 62.300 -0.014 0.000 1.032 27 V CB -0.748 31.070 31.823 -0.008 0.000 0.645 27 V HN 0.438 nan 8.190 nan 0.000 0.447 28 K N -0.043 120.351 120.400 -0.009 0.000 2.057 28 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 28 K C 2.186 178.781 176.600 -0.010 0.000 1.049 28 K CA 1.538 57.822 56.287 -0.006 0.000 0.931 28 K CB -0.298 32.201 32.500 -0.003 0.000 0.714 28 K HN 0.439 nan 8.250 nan 0.000 0.440 29 A N 1.392 124.202 122.820 -0.015 0.000 1.877 29 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 29 A C 2.128 179.690 177.584 -0.036 0.000 1.186 29 A CA 1.255 53.279 52.037 -0.023 0.000 0.620 29 A CB -0.642 18.342 19.000 -0.027 0.000 0.822 29 A HN 0.314 nan 8.150 nan 0.000 0.443 30 L N -0.628 120.569 121.223 -0.043 0.000 2.042 30 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 30 L C 2.820 179.670 176.870 -0.033 0.000 1.076 30 L CA 1.141 55.948 54.840 -0.055 0.000 0.749 30 L CB -0.796 41.230 42.059 -0.055 0.000 0.893 30 L HN 0.512 nan 8.230 nan 0.000 0.432 31 G N -0.525 108.264 108.800 -0.018 0.000 2.422 31 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 31 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 31 G C 1.147 176.048 174.900 0.001 0.000 1.146 31 G CA 0.806 45.903 45.100 -0.005 0.000 0.769 31 G HN 0.306 nan 8.290 nan 0.000 0.547 32 D N 0.499 120.898 120.400 -0.001 0.000 2.144 32 D HA -0.036 4.604 4.640 -0.000 0.000 0.200 32 D C 2.612 178.917 176.300 0.008 0.000 0.978 32 D CA 0.375 54.379 54.000 0.007 0.000 0.833 32 D CB -0.188 40.617 40.800 0.007 0.000 0.961 32 D HN 0.292 nan 8.370 nan 0.000 0.470 33 L N 0.572 121.790 121.223 -0.008 0.000 2.141 33 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 33 L C 2.111 178.986 176.870 0.007 0.000 1.094 33 L CA 0.981 55.815 54.840 -0.011 0.000 0.763 33 L CB -0.206 41.820 42.059 -0.056 0.000 0.908 33 L HN -0.050 nan 8.230 nan 0.000 0.437 34 D N 0.063 120.467 120.400 0.007 0.000 2.149 34 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 34 D C 2.012 178.330 176.300 0.030 0.000 0.972 34 D CA 1.173 55.187 54.000 0.025 0.000 0.835 34 D CB 0.198 41.010 40.800 0.020 0.000 0.966 34 D HN 0.263 nan 8.370 nan 0.000 0.476 35 E N -0.516 119.700 120.200 0.027 0.000 2.072 35 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 35 E C 2.084 178.708 176.600 0.041 0.000 0.985 35 E CA 0.559 56.979 56.400 0.033 0.000 0.801 35 E CB -0.145 29.575 29.700 0.034 0.000 0.750 35 E HN 0.251 nan 8.360 nan 0.000 0.452 36 L N 1.864 123.112 121.223 0.042 0.000 2.012 36 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 36 L C 1.784 178.684 176.870 0.051 0.000 1.073 36 L CA 1.788 56.659 54.840 0.051 0.000 0.748 36 L CB -0.595 41.494 42.059 0.050 0.000 0.891 36 L HN 0.007 nan 8.230 nan 0.000 0.431 37 N N -0.736 117.993 118.700 0.048 0.000 2.223 37 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 37 N C 1.839 177.368 175.510 0.032 0.000 1.016 37 N CA 1.387 54.467 53.050 0.050 0.000 0.863 37 N CB -0.100 38.426 38.487 0.066 0.000 0.983 37 N HN 0.463 nan 8.380 nan 0.000 0.429 38 S N -0.619 115.097 115.700 0.027 0.000 2.387 38 S HA -0.006 4.464 4.470 -0.000 0.000 0.226 38 S C 2.116 176.713 174.600 -0.005 0.000 1.026 38 S CA 0.544 58.749 58.200 0.008 0.000 0.972 38 S CB -0.060 63.147 63.200 0.011 0.000 0.814 38 S HN 0.105 nan 8.310 nan 0.000 0.477 39 V N 2.297 122.225 119.914 0.022 0.000 2.427 39 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 39 V C 2.131 178.232 176.094 0.012 0.000 1.051 39 V CA 1.288 63.607 62.300 0.031 0.000 1.048 39 V CB -0.743 31.142 31.823 0.105 0.000 0.666 39 V HN 0.414 nan 8.190 nan 0.000 0.456 40 L N 0.472 121.710 121.223 0.026 0.000 2.083 40 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 40 L C 2.648 179.516 176.870 -0.004 0.000 1.083 40 L CA 1.711 56.564 54.840 0.022 0.000 0.752 40 L CB -1.117 40.965 42.059 0.038 0.000 0.899 40 L HN 0.476 nan 8.230 nan 0.000 0.433 41 G N -0.541 108.250 108.800 -0.016 0.000 2.422 41 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 41 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 41 G C 1.605 176.464 174.900 -0.069 0.000 1.146 41 G CA 0.806 45.886 45.100 -0.033 0.000 0.769 41 G HN 0.189 nan 8.290 nan 0.000 0.547 42 V N 0.462 120.304 119.914 -0.120 0.000 2.407 42 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 42 V C 3.034 179.009 176.094 -0.199 0.000 1.055 42 V CA 1.456 63.613 62.300 -0.238 0.000 1.049 42 V CB -0.172 31.373 31.823 -0.464 0.000 0.662 42 V HN 0.261 nan 8.190 nan 0.000 0.455 43 V N -0.675 119.177 119.914 -0.103 0.000 2.343 43 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 43 V C 2.626 178.741 176.094 0.036 0.000 1.051 43 V CA 2.312 64.613 62.300 0.000 0.000 1.036 43 V CB -0.679 31.168 31.823 0.040 0.000 0.654 43 V HN 0.607 nan 8.190 nan 0.000 0.451 44 S N -0.158 115.550 115.700 0.012 0.000 2.368 44 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 44 S C 2.208 176.814 174.600 0.011 0.000 1.030 44 S CA 2.031 60.244 58.200 0.022 0.000 0.999 44 S CB -0.291 62.911 63.200 0.005 0.000 0.844 44 S HN 0.640 nan 8.310 nan 0.000 0.459 45 S N 1.217 116.907 115.700 -0.016 0.000 2.399 45 S HA 0.086 4.556 4.470 -0.000 0.000 0.231 45 S C 1.683 176.287 174.600 0.007 0.000 1.022 45 S CA 1.056 59.243 58.200 -0.021 0.000 0.983 45 S CB -0.305 62.866 63.200 -0.049 0.000 0.803 45 S HN 0.464 nan 8.310 nan 0.000 0.480 46 L N -1.419 119.827 121.223 0.038 0.000 2.270 46 L HA 0.158 4.498 4.340 -0.000 0.000 0.210 46 L C 0.485 177.487 176.870 0.220 0.000 1.104 46 L CA 0.781 55.695 54.840 0.123 0.000 0.804 46 L CB 0.074 42.229 42.059 0.159 0.000 0.937 46 L HN 0.276 nan 8.230 nan 0.000 0.450 47 Y N 0.142 120.457 120.300 0.025 0.000 2.490 47 Y HA 0.289 4.839 4.550 -0.000 0.000 0.346 47 Y C -1.945 173.945 175.900 -0.017 0.000 1.023 47 Y CA -2.584 55.513 58.100 -0.006 0.000 1.142 47 Y CB 0.479 38.903 38.460 -0.059 0.000 1.126 47 Y HN -0.080 nan 8.280 nan 0.000 0.647 48 P HA -0.266 nan 4.420 nan 0.000 0.217 48 P C 1.276 178.491 177.300 -0.140 0.000 1.148 48 P CA 1.611 64.644 63.100 -0.110 0.000 0.834 48 P CB 0.372 32.009 31.700 -0.105 0.000 0.783 49 E N -0.783 119.233 120.200 -0.307 0.000 2.401 49 E HA -0.105 4.245 4.350 -0.000 0.000 0.199 49 E C 1.270 177.854 176.600 -0.028 0.000 1.023 49 E CA 0.561 56.834 56.400 -0.212 0.000 0.859 49 E CB -0.447 29.045 29.700 -0.346 0.000 0.780 49 E HN 0.241 nan 8.360 nan 0.000 0.523 50 L N -0.374 120.882 121.223 0.054 0.000 2.857 50 L HA 0.173 4.513 4.340 -0.000 0.000 0.249 50 L C 1.688 178.596 176.870 0.065 0.000 1.172 50 L CA -0.232 54.676 54.840 0.115 0.000 0.980 50 L CB 0.507 42.672 42.059 0.176 0.000 1.299 50 L HN 0.035 nan 8.230 nan 0.000 0.535 51 S N 0.350 116.070 115.700 0.033 0.000 2.370 51 S HA -0.256 4.214 4.470 -0.000 0.000 0.226 51 S C 1.806 176.422 174.600 0.027 0.000 1.033 51 S CA 1.737 59.950 58.200 0.021 0.000 1.011 51 S CB -0.001 63.198 63.200 -0.001 0.000 0.852 51 S HN 0.495 nan 8.310 nan 0.000 0.457 52 E N 0.303 120.522 120.200 0.032 0.000 2.058 52 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 52 E C 2.096 178.729 176.600 0.055 0.000 0.997 52 E CA 1.364 57.786 56.400 0.038 0.000 0.801 52 E CB -0.180 29.543 29.700 0.038 0.000 0.746 52 E HN 0.307 nan 8.360 nan 0.000 0.450 53 V N 0.699 120.657 119.914 0.075 0.000 2.453 53 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 53 V C 2.106 178.244 176.094 0.073 0.000 1.048 53 V CA 1.351 63.706 62.300 0.091 0.000 1.049 53 V CB -0.223 31.681 31.823 0.135 0.000 0.672 53 V HN 0.317 nan 8.190 nan 0.000 0.457 54 I N -0.341 120.260 120.570 0.052 0.000 2.315 54 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 54 I C 2.597 178.746 176.117 0.053 0.000 1.117 54 I CA 1.596 62.923 61.300 0.045 0.000 1.404 54 I CB -0.319 37.700 38.000 0.031 0.000 1.071 54 I HN 0.378 nan 8.210 nan 0.000 0.419 55 Q N 0.588 120.414 119.800 0.043 0.000 2.167 55 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 55 Q C 2.130 178.162 176.000 0.054 0.000 0.970 55 Q CA 1.204 57.028 55.803 0.035 0.000 0.855 55 Q CB 0.029 28.777 28.738 0.016 0.000 0.911 55 Q HN 0.456 nan 8.270 nan 0.000 0.438 56 K N 0.373 120.816 120.400 0.072 0.000 2.057 56 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 56 K C 2.022 178.707 176.600 0.143 0.000 1.050 56 K CA 0.935 57.280 56.287 0.097 0.000 0.935 56 K CB -0.028 32.533 32.500 0.102 0.000 0.715 56 K HN 0.163 nan 8.250 nan 0.000 0.439 57 L N 0.942 122.258 121.223 0.155 0.000 2.083 57 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 57 L C 2.465 179.440 176.870 0.176 0.000 1.083 57 L CA 1.300 56.271 54.840 0.218 0.000 0.752 57 L CB -0.491 41.670 42.059 0.170 0.000 0.899 57 L HN 0.240 nan 8.230 nan 0.000 0.433 58 Q N -0.235 119.634 119.800 0.115 0.000 2.119 58 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 58 Q C 2.062 178.122 176.000 0.101 0.000 0.972 58 Q CA 1.098 56.956 55.803 0.092 0.000 0.847 58 Q CB -0.139 28.629 28.738 0.051 0.000 0.903 58 Q HN 0.521 nan 8.270 nan 0.000 0.433 59 N N 0.648 119.402 118.700 0.092 0.000 2.120 59 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 59 N C 1.166 176.758 175.510 0.137 0.000 1.024 59 N CA 1.258 54.366 53.050 0.096 0.000 0.852 59 N CB 0.033 38.562 38.487 0.071 0.000 1.003 59 N HN 0.243 nan 8.380 nan 0.000 0.424 60 D N 1.183 121.662 120.400 0.132 0.000 2.117 60 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 60 D C 2.051 178.268 176.300 -0.140 0.000 0.982 60 D CA 0.412 54.456 54.000 0.073 0.000 0.828 60 D CB -0.176 40.657 40.800 0.055 0.000 0.967 60 D HN 0.219 nan 8.370 nan 0.000 0.464 61 I N 0.505 121.062 120.570 -0.021 0.000 2.208 61 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 61 I C 2.304 178.369 176.117 -0.087 0.000 1.097 61 I CA 0.819 62.086 61.300 -0.055 0.000 1.363 61 I CB -1.064 36.969 38.000 0.055 0.000 1.051 61 I HN -0.048 nan 8.210 nan 0.000 0.413 62 F N 1.641 121.520 119.950 -0.119 0.000 2.146 62 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 62 F C 2.730 178.430 175.800 -0.168 0.000 1.096 62 F CA 1.536 59.462 58.000 -0.122 0.000 1.275 62 F CB -0.142 38.807 39.000 -0.086 0.000 1.008 62 F HN -0.063 nan 8.300 nan 0.000 0.480 63 S N 0.713 116.378 115.700 -0.057 0.000 2.382 63 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 63 S C 2.131 176.497 174.600 -0.391 0.000 1.027 63 S CA 1.487 59.599 58.200 -0.146 0.000 0.991 63 S CB -0.446 62.777 63.200 0.037 0.000 0.823 63 S HN 0.379 nan 8.310 nan 0.000 0.469 64 I N 1.174 121.375 120.570 -0.614 0.000 2.226 64 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 64 I C 2.385 178.132 176.117 -0.615 0.000 1.100 64 I CA 0.910 61.719 61.300 -0.819 0.000 1.374 64 I CB -0.382 37.105 38.000 -0.855 0.000 1.057 64 I HN 0.215 nan 8.210 nan 0.000 0.413 65 S N 0.304 115.719 115.700 -0.476 0.000 2.370 65 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 65 S C 2.201 176.580 174.600 -0.368 0.000 1.033 65 S CA 1.673 59.636 58.200 -0.395 0.000 1.011 65 S CB -0.232 62.736 63.200 -0.386 0.000 0.852 65 S HN 0.376 nan 8.310 nan 0.000 0.457 66 S N 1.407 116.830 115.700 -0.462 0.000 2.370 66 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 66 S C 1.868 176.465 174.600 -0.005 0.000 1.033 66 S CA 1.101 59.126 58.200 -0.291 0.000 1.011 66 S CB -0.330 62.614 63.200 -0.427 0.000 0.852 66 S HN 0.552 nan 8.310 nan 0.000 0.457 67 E N 0.486 120.629 120.200 -0.095 0.000 2.110 67 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 67 E C 1.901 178.497 176.600 -0.006 0.000 0.988 67 E CA 0.864 57.270 56.400 0.011 0.000 0.804 67 E CB -0.215 29.523 29.700 0.063 0.000 0.745 67 E HN 0.498 nan 8.360 nan 0.000 0.458 68 I N 0.705 121.196 120.570 -0.131 0.000 2.546 68 I HA -0.153 4.017 4.170 -0.000 0.000 0.255 68 I C 2.142 178.234 176.117 -0.042 0.000 1.163 68 I CA 0.461 61.710 61.300 -0.086 0.000 1.457 68 I CB -0.054 37.850 38.000 -0.161 0.000 1.092 68 I HN 0.022 nan 8.210 nan 0.000 0.434 69 A N 0.013 122.820 122.820 -0.021 0.000 2.251 69 A HA 0.371 4.690 4.320 -0.000 0.000 0.209 69 A C 1.739 179.317 177.584 -0.011 0.000 1.187 69 A CA 0.839 52.886 52.037 0.017 0.000 0.823 69 A CB -0.251 18.793 19.000 0.072 0.000 0.846 69 A HN 0.521 nan 8.150 nan 0.000 0.486 70 G N -2.096 106.688 108.800 -0.028 0.000 2.284 70 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.201 70 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.201 70 G C 0.084 174.850 174.900 -0.224 0.000 0.998 70 G CA -0.093 44.908 45.100 -0.165 0.000 0.651 70 G HN 0.268 nan 8.290 nan 0.000 0.489 71 F N 1.170 121.095 119.950 -0.042 0.000 2.284 71 F HA 0.745 5.272 4.527 0.000 0.000 0.297 71 F C 0.826 176.624 175.800 -0.003 0.000 1.215 71 F CA 0.073 58.059 58.000 -0.023 0.000 1.120 71 F CB 0.563 39.543 39.000 -0.034 0.000 1.426 71 F HN 0.050 nan 8.300 nan 0.000 0.514 75 F N 2.534 122.504 119.950 0.034 0.000 2.533 75 F HA 0.339 4.866 4.527 -0.000 0.000 0.378 75 F C 0.987 176.797 175.800 0.016 0.000 1.070 75 F CA 0.270 58.286 58.000 0.025 0.000 1.172 75 F CB 0.308 39.341 39.000 0.055 0.000 1.085 75 F HN 0.223 nan 8.300 nan 0.000 0.552 76 S N 2.596 118.154 115.700 -0.237 0.000 2.759 76 S HA 0.267 4.737 4.470 -0.000 0.000 0.310 76 S C 0.647 175.154 174.600 -0.154 0.000 1.123 76 S CA -0.465 57.660 58.200 -0.124 0.000 0.959 76 S CB 1.344 64.493 63.200 -0.084 0.000 1.172 76 S HN 0.655 nan 8.310 nan 0.000 0.539 77 D N 0.248 120.617 120.400 -0.052 0.000 2.263 77 D HA -0.166 4.474 4.640 -0.000 0.000 0.208 77 D C 1.809 178.088 176.300 -0.036 0.000 0.971 77 D CA 1.308 55.300 54.000 -0.014 0.000 0.867 77 D CB -0.003 40.799 40.800 0.005 0.000 0.929 77 D HN 0.642 nan 8.370 nan 0.000 0.492 78 E N 0.801 120.956 120.200 -0.075 0.000 2.118 78 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 78 E C 1.542 178.097 176.600 -0.075 0.000 0.992 78 E CA 1.017 57.376 56.400 -0.068 0.000 0.804 78 E CB -0.004 29.649 29.700 -0.079 0.000 0.741 78 E HN 0.188 nan 8.360 nan 0.000 0.458 79 K N 0.605 120.901 120.400 -0.174 0.000 2.009 79 K HA -0.086 4.234 4.320 -0.000 0.000 0.210 79 K C 2.431 179.115 176.600 0.140 0.000 1.049 79 K CA 1.205 57.414 56.287 -0.131 0.000 0.929 79 K CB -0.889 31.215 32.500 -0.660 0.000 0.714 79 K HN 0.115 nan 8.250 nan 0.000 0.440 80 V N 1.787 121.798 119.914 0.161 0.000 2.282 80 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 80 V C 2.562 178.691 176.094 0.059 0.000 1.057 80 V CA 1.974 64.365 62.300 0.151 0.000 1.032 80 V CB -0.433 31.468 31.823 0.130 0.000 0.645 80 V HN 0.392 nan 8.190 nan 0.000 0.447 81 K N 0.114 120.537 120.400 0.037 0.000 2.147 81 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 81 K C 2.134 178.747 176.600 0.023 0.000 1.049 81 K CA 1.424 57.723 56.287 0.020 0.000 0.936 81 K CB -0.524 31.981 32.500 0.008 0.000 0.722 81 K HN 0.512 nan 8.250 nan 0.000 0.446 82 G N 1.349 110.170 108.800 0.036 0.000 2.422 82 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 82 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 82 G C 1.378 176.308 174.900 0.051 0.000 1.146 82 G CA 0.550 45.677 45.100 0.045 0.000 0.769 82 G HN 0.173 nan 8.290 nan 0.000 0.547 83 I N 1.253 121.847 120.570 0.040 0.000 2.252 83 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 83 I C 2.561 178.680 176.117 0.004 0.000 1.102 83 I CA 0.996 62.291 61.300 -0.008 0.000 1.385 83 I CB -1.233 36.675 38.000 -0.152 0.000 1.064 83 I HN 0.354 nan 8.210 nan 0.000 0.414 84 E N 0.522 120.724 120.200 0.003 0.000 2.153 84 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 84 E C 2.026 178.638 176.600 0.020 0.000 0.988 84 E CA 1.074 57.480 56.400 0.010 0.000 0.811 84 E CB -0.113 29.592 29.700 0.008 0.000 0.746 84 E HN 0.529 nan 8.360 nan 0.000 0.466 85 E N 0.924 121.136 120.200 0.020 0.000 2.072 85 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 85 E C 2.076 178.689 176.600 0.020 0.000 0.985 85 E CA 0.563 56.971 56.400 0.013 0.000 0.801 85 E CB 0.080 29.785 29.700 0.008 0.000 0.750 85 E HN 0.205 nan 8.360 nan 0.000 0.452 86 L N 0.586 121.842 121.223 0.056 0.000 2.093 86 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 86 L C 2.479 179.459 176.870 0.184 0.000 1.085 86 L CA 0.756 55.673 54.840 0.128 0.000 0.755 86 L CB -0.296 41.877 42.059 0.191 0.000 0.904 86 L HN 0.249 nan 8.230 nan 0.000 0.435 87 I N -0.529 120.111 120.570 0.116 0.000 2.179 87 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 87 I C 2.523 178.695 176.117 0.091 0.000 1.088 87 I CA 1.597 62.962 61.300 0.108 0.000 1.357 87 I CB -0.498 37.537 38.000 0.058 0.000 1.051 87 I HN 0.269 nan 8.210 nan 0.000 0.409 88 T N 0.855 115.438 114.554 0.049 0.000 2.674 88 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 88 T C 1.700 176.401 174.700 0.002 0.000 1.039 88 T CA 1.604 63.718 62.100 0.023 0.000 1.150 88 T CB -0.311 68.561 68.868 0.006 0.000 0.864 88 T HN 0.294 nan 8.240 nan 0.000 0.427 89 N N 0.399 119.076 118.700 -0.039 0.000 2.120 89 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 89 N C 1.627 177.032 175.510 -0.174 0.000 1.024 89 N CA 1.123 54.094 53.050 -0.131 0.000 0.852 89 N CB -0.567 37.789 38.487 -0.218 0.000 1.003 89 N HN 0.426 nan 8.380 nan 0.000 0.424 90 Y N 1.452 121.749 120.300 -0.006 0.000 2.242 90 Y HA 0.007 4.557 4.550 -0.000 0.000 0.291 90 Y C 2.538 178.428 175.900 -0.016 0.000 1.137 90 Y CA 0.774 58.866 58.100 -0.014 0.000 1.181 90 Y CB -0.431 38.016 38.460 -0.021 0.000 0.989 90 Y HN -0.003 nan 8.280 nan 0.000 0.527 91 S N -0.164 115.615 115.700 0.131 0.000 2.442 91 S HA -0.176 4.294 4.470 -0.000 0.000 0.236 91 S C 1.819 176.445 174.600 0.043 0.000 1.007 91 S CA 1.002 59.248 58.200 0.078 0.000 0.965 91 S CB -0.231 63.008 63.200 0.065 0.000 0.773 91 S HN 0.450 nan 8.310 nan 0.000 0.504 92 K N 1.090 121.502 120.400 0.021 0.000 2.280 92 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 92 K C 1.627 178.232 176.600 0.008 0.000 1.047 92 K CA 0.981 57.270 56.287 0.003 0.000 0.942 92 K CB -0.112 32.376 32.500 -0.022 0.000 0.739 92 K HN 0.502 nan 8.250 nan 0.000 0.457 93 E N 0.514 120.728 120.200 0.023 0.000 2.427 93 E HA 0.013 4.363 4.350 -0.000 0.000 0.196 93 E C 0.242 176.854 176.600 0.020 0.000 1.028 93 E CA 0.184 56.599 56.400 0.026 0.000 0.864 93 E CB 0.122 29.853 29.700 0.050 0.000 0.813 93 E HN 0.208 nan 8.360 nan 0.000 0.514 94 L N 1.149 122.385 121.223 0.022 0.000 2.375 94 L HA 0.299 4.639 4.340 -0.000 0.000 0.268 94 L C 0.539 177.417 176.870 0.013 0.000 1.058 94 L CA -0.609 54.239 54.840 0.013 0.000 0.803 94 L CB 1.199 43.266 42.059 0.013 0.000 1.212 94 L HN -0.075 nan 8.230 nan 0.000 0.451 95 E N 0.852 121.058 120.200 0.010 0.000 2.302 95 E HA 0.377 4.727 4.350 -0.000 0.000 0.255 95 E C -2.252 174.356 176.600 0.013 0.000 1.099 95 E CA -1.760 54.646 56.400 0.010 0.000 0.929 95 E CB 0.425 30.129 29.700 0.007 0.000 1.203 95 E HN 0.397 nan 8.360 nan 0.000 0.459 96 P HA 0.061 nan 4.420 nan 0.000 0.268 96 P C -0.996 176.309 177.300 0.008 0.000 1.205 96 P CA 0.126 63.231 63.100 0.009 0.000 0.771 96 P CB 0.433 32.135 31.700 0.004 0.000 0.858 97 L N 4.295 125.522 121.223 0.007 0.000 2.264 97 L HA 0.328 4.668 4.340 -0.000 0.000 0.289 97 L C 0.867 177.715 176.870 -0.036 0.000 1.044 97 L CA -0.306 54.535 54.840 0.003 0.000 0.807 97 L CB 0.713 42.792 42.059 0.033 0.000 1.192 97 L HN 0.397 nan 8.230 nan 0.000 0.425 98 R N 3.280 123.762 120.500 -0.029 0.000 2.700 98 R HA 0.324 4.664 4.340 -0.000 0.000 0.399 98 R C -1.026 175.252 176.300 -0.037 0.000 1.115 98 R CA -0.253 55.823 56.100 -0.039 0.000 1.058 98 R CB 0.436 30.730 30.300 -0.009 0.000 1.389 98 R HN 0.651 nan 8.270 nan 0.000 0.582 99 N N -0.769 117.885 118.700 -0.077 0.000 2.823 99 N HA 0.294 5.034 4.740 -0.000 0.000 0.251 99 N C -1.662 173.765 175.510 -0.137 0.000 1.392 99 N CA -0.685 52.357 53.050 -0.013 0.000 0.864 99 N CB 1.229 39.769 38.487 0.088 0.000 1.481 99 N HN -0.124 nan 8.380 nan 0.000 0.508 100 F N 0.992 121.052 119.950 0.183 0.000 2.411 100 F HA 0.397 4.923 4.527 -0.000 0.000 0.350 100 F C 0.198 176.109 175.800 0.185 0.000 1.114 100 F CA -0.589 57.498 58.000 0.144 0.000 1.135 100 F CB 0.900 39.946 39.000 0.077 0.000 1.120 100 F HN 0.010 nan 8.300 nan 0.000 0.495 101 V N 5.617 125.720 119.914 0.315 0.000 2.546 101 V HA 0.293 4.413 4.120 -0.000 0.000 0.284 101 V C 0.169 176.389 176.094 0.210 0.000 1.050 101 V CA -0.650 61.820 62.300 0.283 0.000 0.981 101 V CB 1.289 33.337 31.823 0.375 0.000 0.990 101 V HN 0.519 nan 8.190 nan 0.000 0.474 102 L N 6.031 127.308 121.223 0.090 0.000 2.331 102 L HA 0.506 4.846 4.340 -0.000 0.000 0.275 102 L C -2.375 174.346 176.870 -0.248 0.000 1.022 102 L CA -2.076 52.745 54.840 -0.032 0.000 0.812 102 L CB 1.771 43.853 42.059 0.038 0.000 1.257 102 L HN 0.406 nan 8.230 nan 0.000 0.435 103 P HA 0.175 nan 4.420 nan 0.000 0.262 103 P C -0.165 177.009 177.300 -0.209 0.000 1.182 103 P CA 0.267 63.024 63.100 -0.572 0.000 0.761 103 P CB 0.599 32.108 31.700 -0.319 0.000 0.795 104 G N 0.519 109.262 108.800 -0.096 0.000 2.313 104 G HA2 0.532 4.492 3.960 -0.000 0.000 0.296 104 G HA3 0.532 4.492 3.960 -0.000 0.000 0.296 104 G C -0.381 174.534 174.900 0.025 0.000 1.356 104 G CA 0.567 45.649 45.100 -0.030 0.000 0.833 104 G HN 0.808 nan 8.290 nan 0.000 0.552 105 G N -0.866 107.945 108.800 0.018 0.000 2.545 105 G HA2 0.088 4.048 3.960 -0.000 0.000 0.240 105 G HA3 0.088 4.048 3.960 -0.000 0.000 0.240 105 G C 0.283 175.219 174.900 0.059 0.000 1.172 105 G CA 0.600 45.725 45.100 0.042 0.000 0.949 105 G HN 1.929 nan 8.290 nan 0.000 0.574 106 H N 0.992 120.061 119.070 -0.001 0.000 2.897 106 H HA 0.231 4.787 4.556 -0.000 0.000 0.347 106 H C 1.952 177.299 175.328 0.031 0.000 1.068 106 H CA 0.691 56.747 56.048 0.013 0.000 1.426 106 H CB 0.883 30.637 29.762 -0.013 0.000 1.410 106 H HN 0.607 nan 8.280 nan 0.000 0.597 107 I N 4.843 125.350 120.570 -0.105 0.000 2.248 107 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 107 I C 2.237 178.579 176.117 0.374 0.000 1.107 107 I CA 2.114 63.481 61.300 0.112 0.000 1.373 107 I CB -0.706 37.338 38.000 0.074 0.000 1.055 107 I HN 0.723 nan 8.210 nan 0.000 0.418 108 A N -1.342 121.839 122.820 0.602 0.000 2.014 108 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 108 A C 2.459 180.144 177.584 0.167 0.000 1.163 108 A CA 1.620 53.878 52.037 0.369 0.000 0.652 108 A CB -0.955 18.178 19.000 0.223 0.000 0.808 108 A HN 0.491 nan 8.150 nan 0.000 0.449 109 S N -0.391 115.383 115.700 0.123 0.000 2.371 109 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 109 S C 2.241 176.912 174.600 0.119 0.000 1.029 109 S CA 1.756 59.960 58.200 0.006 0.000 0.978 109 S CB -0.345 62.860 63.200 0.009 0.000 0.833 109 S HN 0.564 nan 8.310 nan 0.000 0.466 110 S N 0.597 116.375 115.700 0.131 0.000 2.368 110 S HA -0.008 4.462 4.470 -0.000 0.000 0.225 110 S C 1.431 176.026 174.600 -0.009 0.000 1.030 110 S CA 1.350 59.582 58.200 0.053 0.000 0.999 110 S CB -0.540 62.580 63.200 -0.133 0.000 0.844 110 S HN 0.628 nan 8.310 nan 0.000 0.459 111 F N 1.173 121.176 119.950 0.087 0.000 2.365 111 F HA 0.073 4.600 4.527 -0.000 0.000 0.300 111 F C 1.864 177.685 175.800 0.036 0.000 1.090 111 F CA 0.523 58.560 58.000 0.063 0.000 1.408 111 F CB -0.239 38.793 39.000 0.054 0.000 1.060 111 F HN 0.128 nan 8.300 nan 0.000 0.534 112 L N -1.115 120.189 121.223 0.135 0.000 2.156 112 L HA -0.204 4.135 4.340 -0.000 0.000 0.208 112 L C 2.479 179.337 176.870 -0.020 0.000 1.095 112 L CA 0.855 55.695 54.840 -0.001 0.000 0.770 112 L CB -0.673 41.297 42.059 -0.148 0.000 0.914 112 L HN 0.207 nan 8.230 nan 0.000 0.439 113 H N -0.411 118.686 119.070 0.044 0.000 2.387 113 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 113 H C 2.299 177.664 175.328 0.062 0.000 1.090 113 H CA 1.379 57.465 56.048 0.064 0.000 1.332 113 H CB 0.074 29.862 29.762 0.043 0.000 1.386 113 H HN 0.288 nan 8.280 nan 0.000 0.516 114 L N 0.374 121.704 121.223 0.178 0.000 2.056 114 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 114 L C 2.618 179.567 176.870 0.133 0.000 1.078 114 L CA 1.219 56.139 54.840 0.134 0.000 0.749 114 L CB -0.536 41.611 42.059 0.148 0.000 0.901 114 L HN 0.184 nan 8.230 nan 0.000 0.433 115 A N 0.093 122.995 122.820 0.137 0.000 1.908 115 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 115 A C 2.395 180.027 177.584 0.081 0.000 1.181 115 A CA 1.958 54.056 52.037 0.102 0.000 0.627 115 A CB -0.699 18.350 19.000 0.081 0.000 0.818 115 A HN 0.486 nan 8.150 nan 0.000 0.445 116 R N -0.370 120.180 120.500 0.083 0.000 2.083 116 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 116 R C 2.306 178.655 176.300 0.081 0.000 1.137 116 R CA 1.616 57.766 56.100 0.084 0.000 0.951 116 R CB -0.460 29.913 30.300 0.122 0.000 0.851 116 R HN 0.439 nan 8.270 nan 0.000 0.434 117 A N 0.298 123.173 122.820 0.092 0.000 1.877 117 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 117 A C 2.269 179.886 177.584 0.055 0.000 1.186 117 A CA 1.674 53.752 52.037 0.069 0.000 0.620 117 A CB -0.520 18.521 19.000 0.068 0.000 0.822 117 A HN 0.246 nan 8.150 nan 0.000 0.443 118 V N -1.109 118.843 119.914 0.063 0.000 2.515 118 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 118 V C 2.627 178.750 176.094 0.048 0.000 1.058 118 V CA 1.680 64.013 62.300 0.054 0.000 1.064 118 V CB -1.108 30.753 31.823 0.063 0.000 0.675 118 V HN 0.806 nan 8.190 nan 0.000 0.461 119 C N 0.516 119.848 119.300 0.053 0.000 2.440 119 C HA -0.115 4.345 4.460 -0.000 0.000 0.278 119 C C 2.986 178.002 174.990 0.042 0.000 1.295 119 C CA 1.038 60.086 59.018 0.051 0.000 1.738 119 C CB -1.005 26.767 27.740 0.052 0.000 1.987 119 C HN 0.524 nan 8.230 nan 0.000 0.492 120 R N 0.030 120.553 120.500 0.038 0.000 2.115 120 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 120 R C 2.486 178.801 176.300 0.025 0.000 1.111 120 R CA 1.565 57.683 56.100 0.029 0.000 0.976 120 R CB -0.368 29.946 30.300 0.023 0.000 0.870 120 R HN 0.612 nan 8.270 nan 0.000 0.445 121 R N 0.698 121.214 120.500 0.026 0.000 2.075 121 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 121 R C 2.068 178.380 176.300 0.020 0.000 1.126 121 R CA 1.552 57.665 56.100 0.021 0.000 0.963 121 R CB -0.276 30.038 30.300 0.023 0.000 0.858 121 R HN 0.170 nan 8.270 nan 0.000 0.435 122 A N 0.791 123.626 122.820 0.025 0.000 1.933 122 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 122 A C 2.086 179.684 177.584 0.024 0.000 1.175 122 A CA 1.607 53.657 52.037 0.020 0.000 0.628 122 A CB -0.617 18.398 19.000 0.024 0.000 0.814 122 A HN 0.616 nan 8.150 nan 0.000 0.444 123 E N -0.199 120.020 120.200 0.032 0.000 2.058 123 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 123 E C 2.305 178.923 176.600 0.030 0.000 0.997 123 E CA 1.161 57.584 56.400 0.039 0.000 0.801 123 E CB -0.114 29.610 29.700 0.038 0.000 0.746 123 E HN 0.593 nan 8.360 nan 0.000 0.450 124 R N 0.047 120.560 120.500 0.022 0.000 2.091 124 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 124 R C 2.597 178.906 176.300 0.015 0.000 1.136 124 R CA 1.610 57.720 56.100 0.016 0.000 0.959 124 R CB -0.351 29.956 30.300 0.011 0.000 0.856 124 R HN 0.086 nan 8.270 nan 0.000 0.437 125 S N 0.503 116.211 115.700 0.013 0.000 2.368 125 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 125 S C 2.160 176.767 174.600 0.011 0.000 1.029 125 S CA 1.159 59.364 58.200 0.009 0.000 0.988 125 S CB -0.129 63.072 63.200 0.003 0.000 0.838 125 S HN 0.076 nan 8.310 nan 0.000 0.462 126 V N 1.458 121.382 119.914 0.017 0.000 2.427 126 V HA -0.088 4.032 4.120 -0.000 0.000 0.248 126 V C 2.263 178.382 176.094 0.042 0.000 1.051 126 V CA 1.149 63.466 62.300 0.028 0.000 1.048 126 V CB -0.605 31.242 31.823 0.039 0.000 0.666 126 V HN 0.327 nan 8.190 nan 0.000 0.456 127 V N -0.226 119.711 119.914 0.038 0.000 2.515 127 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 127 V C 2.543 178.653 176.094 0.025 0.000 1.058 127 V CA 2.469 64.790 62.300 0.035 0.000 1.064 127 V CB -0.845 30.995 31.823 0.029 0.000 0.675 127 V HN 0.593 nan 8.190 nan 0.000 0.461 128 T N 0.305 114.870 114.554 0.019 0.000 2.833 128 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 128 T C 1.777 176.486 174.700 0.015 0.000 1.054 128 T CA 1.293 63.401 62.100 0.014 0.000 1.135 128 T CB -0.198 68.675 68.868 0.009 0.000 0.869 128 T HN 0.329 nan 8.240 nan 0.000 0.466 129 L N 0.181 121.416 121.223 0.020 0.000 2.240 129 L HA 0.129 4.469 4.340 -0.000 0.000 0.211 129 L C 2.386 179.273 176.870 0.028 0.000 1.106 129 L CA 0.503 55.356 54.840 0.022 0.000 0.793 129 L CB -0.437 41.637 42.059 0.025 0.000 0.927 129 L HN 0.248 nan 8.230 nan 0.000 0.446 130 L N 0.307 121.550 121.223 0.034 0.000 2.012 130 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 130 L C 2.478 179.359 176.870 0.018 0.000 1.073 130 L CA 1.598 56.456 54.840 0.031 0.000 0.748 130 L CB -0.183 41.896 42.059 0.033 0.000 0.891 130 L HN 0.258 nan 8.230 nan 0.000 0.431 131 K N -0.701 119.709 120.400 0.016 0.000 2.442 131 K HA -0.144 4.176 4.320 -0.000 0.000 0.198 131 K C 1.051 177.655 176.600 0.008 0.000 1.044 131 K CA 0.633 56.926 56.287 0.010 0.000 0.948 131 K CB 0.076 32.581 32.500 0.009 0.000 0.762 131 K HN 0.239 nan 8.250 nan 0.000 0.472 132 E N 0.011 120.216 120.200 0.009 0.000 2.624 132 E HA 0.104 4.454 4.350 -0.000 0.000 0.210 132 E C -0.466 176.139 176.600 0.007 0.000 0.997 132 E CA -0.071 56.333 56.400 0.006 0.000 0.999 132 E CB 0.711 30.414 29.700 0.005 0.000 1.040 132 E HN 0.008 nan 8.360 nan 0.000 0.469 133 S N 0.433 116.138 115.700 0.009 0.000 3.521 133 S HA -0.204 4.266 4.470 -0.000 0.000 0.328 133 S C 0.887 175.496 174.600 0.014 0.000 1.165 133 S CA 1.029 59.234 58.200 0.009 0.000 0.941 133 S CB -0.945 62.257 63.200 0.003 0.000 0.951 133 S HN 0.301 nan 8.310 nan 0.000 0.539 134 K N 0.091 120.504 120.400 0.020 0.000 2.372 134 K HA 0.502 4.822 4.320 -0.000 0.000 0.200 134 K C 0.365 176.996 176.600 0.052 0.000 1.022 134 K CA 0.677 56.979 56.287 0.024 0.000 1.125 134 K CB 0.718 33.226 32.500 0.013 0.000 0.855 134 K HN 0.485 nan 8.250 nan 0.000 0.524 135 A N 0.685 123.548 122.820 0.073 0.000 2.606 135 A HA 0.482 4.802 4.320 -0.000 0.000 0.293 135 A C -1.320 176.305 177.584 0.069 0.000 1.082 135 A CA -0.965 51.172 52.037 0.167 0.000 0.685 135 A CB 1.270 20.377 19.000 0.178 0.000 1.284 135 A HN -0.133 nan 8.150 nan 0.000 0.408 136 K N 0.631 120.977 120.400 -0.089 0.000 2.098 136 K HA 0.264 4.584 4.320 -0.000 0.000 0.261 136 K C 0.767 177.249 176.600 -0.197 0.000 0.987 136 K CA -0.425 55.663 56.287 -0.332 0.000 0.916 136 K CB 1.606 33.656 32.500 -0.750 0.000 1.039 136 K HN 0.904 nan 8.250 nan 0.000 0.455 137 E N 0.997 121.138 120.200 -0.099 0.000 2.153 137 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 137 E C 1.518 178.127 176.600 0.016 0.000 0.988 137 E CA 0.729 57.118 56.400 -0.018 0.000 0.811 137 E CB 0.286 29.983 29.700 -0.005 0.000 0.746 137 E HN 0.360 nan 8.360 nan 0.000 0.466 138 V N 0.425 120.328 119.914 -0.018 0.000 2.594 138 V HA -0.253 3.867 4.120 -0.000 0.000 0.253 138 V C 1.536 177.790 176.094 0.267 0.000 1.069 138 V CA 2.065 64.436 62.300 0.119 0.000 1.082 138 V CB -0.400 31.511 31.823 0.147 0.000 0.680 138 V HN 0.393 nan 8.190 nan 0.000 0.469 139 H N 0.155 119.314 119.070 0.149 0.000 2.293 139 H HA -0.057 4.499 4.556 0.000 0.000 0.300 139 H C 2.413 177.820 175.328 0.132 0.000 1.082 139 H CA 1.301 57.395 56.048 0.076 0.000 1.308 139 H CB -0.255 29.491 29.762 -0.026 0.000 1.375 139 H HN 0.543 nan 8.280 nan 0.000 0.495 140 A N 1.349 124.305 122.820 0.228 0.000 1.883 140 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 140 A C 2.184 179.856 177.584 0.147 0.000 1.186 140 A CA 1.933 54.060 52.037 0.150 0.000 0.624 140 A CB -0.502 18.557 19.000 0.098 0.000 0.822 140 A HN 0.342 nan 8.150 nan 0.000 0.444 141 K N -1.999 118.494 120.400 0.155 0.000 2.097 141 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 141 K C 1.929 178.625 176.600 0.160 0.000 1.050 141 K CA 1.572 57.937 56.287 0.131 0.000 0.938 141 K CB -0.362 32.207 32.500 0.114 0.000 0.718 141 K HN 0.543 nan 8.250 nan 0.000 0.442 142 Y N 1.469 121.864 120.300 0.158 0.000 2.128 142 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 142 Y C 1.712 177.690 175.900 0.130 0.000 1.154 142 Y CA 1.711 59.925 58.100 0.190 0.000 1.149 142 Y CB -0.147 38.518 38.460 0.342 0.000 0.976 142 Y HN -0.001 nan 8.280 nan 0.000 0.505 143 L N 0.378 121.748 121.223 0.244 0.000 2.131 143 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 143 L C 2.515 179.404 176.870 0.032 0.000 1.092 143 L CA 1.476 56.396 54.840 0.132 0.000 0.759 143 L CB -0.757 41.389 42.059 0.145 0.000 0.903 143 L HN 0.398 nan 8.230 nan 0.000 0.435 144 N N 0.467 119.188 118.700 0.035 0.000 2.106 144 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 144 N C 1.998 177.494 175.510 -0.023 0.000 1.029 144 N CA 1.146 54.203 53.050 0.012 0.000 0.848 144 N CB 0.126 38.628 38.487 0.024 0.000 1.007 144 N HN 0.177 nan 8.380 nan 0.000 0.423 145 R N 0.910 121.375 120.500 -0.058 0.000 2.092 145 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 145 R C 2.143 178.371 176.300 -0.119 0.000 1.119 145 R CA 0.313 56.360 56.100 -0.088 0.000 0.970 145 R CB -1.385 28.842 30.300 -0.122 0.000 0.864 145 R HN 0.308 nan 8.270 nan 0.000 0.440 146 L N 1.547 122.654 121.223 -0.193 0.000 2.042 146 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 146 L C 2.128 178.970 176.870 -0.047 0.000 1.076 146 L CA 2.277 57.023 54.840 -0.157 0.000 0.749 146 L CB -0.895 41.070 42.059 -0.157 0.000 0.893 146 L HN 0.249 nan 8.230 nan 0.000 0.432 147 S N -2.170 113.520 115.700 -0.016 0.000 2.399 147 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 147 S C 1.977 176.601 174.600 0.039 0.000 1.022 147 S CA 1.256 59.467 58.200 0.019 0.000 0.983 147 S CB -0.827 62.387 63.200 0.023 0.000 0.803 147 S HN 0.505 nan 8.310 nan 0.000 0.480 148 S N 1.929 117.641 115.700 0.021 0.000 2.368 148 S HA 0.083 4.553 4.470 -0.000 0.000 0.224 148 S C 1.721 176.368 174.600 0.078 0.000 1.029 148 S CA 1.014 59.245 58.200 0.052 0.000 0.988 148 S CB -0.567 62.646 63.200 0.021 0.000 0.838 148 S HN 0.441 nan 8.310 nan 0.000 0.462 149 L N 2.019 123.255 121.223 0.021 0.000 2.083 149 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 149 L C 1.886 178.735 176.870 -0.035 0.000 1.083 149 L CA 1.544 56.384 54.840 0.000 0.000 0.752 149 L CB -0.625 41.420 42.059 -0.024 0.000 0.899 149 L HN 0.270 nan 8.230 nan 0.000 0.433 150 L N -1.642 119.569 121.223 -0.021 0.000 2.046 150 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 150 L C 2.471 179.282 176.870 -0.098 0.000 1.077 150 L CA 1.655 56.460 54.840 -0.058 0.000 0.747 150 L CB -0.736 41.314 42.059 -0.015 0.000 0.896 150 L HN 0.329 nan 8.230 nan 0.000 0.432 151 F N 0.263 120.127 119.950 -0.142 0.000 2.102 151 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 151 F C 2.288 177.992 175.800 -0.161 0.000 1.105 151 F CA 1.515 59.414 58.000 -0.168 0.000 1.239 151 F CB -0.122 38.845 39.000 -0.055 0.000 0.991 151 F HN -0.270 nan 8.300 nan 0.000 0.474 152 V N 0.941 120.805 119.914 -0.084 0.000 2.407 152 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 152 V C 2.393 178.324 176.094 -0.271 0.000 1.055 152 V CA 1.859 64.067 62.300 -0.153 0.000 1.049 152 V CB -0.657 31.172 31.823 0.009 0.000 0.662 152 V HN 0.403 nan 8.190 nan 0.000 0.455 153 L N -0.161 120.879 121.223 -0.304 0.000 2.141 153 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 153 L C 2.703 179.342 176.870 -0.386 0.000 1.094 153 L CA 1.269 55.876 54.840 -0.387 0.000 0.763 153 L CB -0.743 41.093 42.059 -0.372 0.000 0.908 153 L HN 0.364 nan 8.230 nan 0.000 0.437 154 A N 0.363 122.924 122.820 -0.432 0.000 1.902 154 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 154 A C 2.218 179.568 177.584 -0.390 0.000 1.181 154 A CA 1.323 53.080 52.037 -0.466 0.000 0.623 154 A CB -0.555 17.966 19.000 -0.800 0.000 0.818 154 A HN 0.348 nan 8.150 nan 0.000 0.443 155 L N -0.615 120.342 121.223 -0.443 0.000 2.072 155 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 155 L C 2.500 179.242 176.870 -0.215 0.000 1.079 155 L CA 0.950 55.602 54.840 -0.312 0.000 0.752 155 L CB -0.837 41.019 42.059 -0.339 0.000 0.906 155 L HN 0.223 nan 8.230 nan 0.000 0.436 156 V N -0.208 119.576 119.914 -0.218 0.000 2.332 156 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 156 V C 2.522 178.495 176.094 -0.201 0.000 1.055 156 V CA 1.445 63.655 62.300 -0.151 0.000 1.038 156 V CB -0.233 31.512 31.823 -0.130 0.000 0.651 156 V HN 0.195 nan 8.190 nan 0.000 0.450 157 V N 0.334 120.045 119.914 -0.338 0.000 2.358 157 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 157 V C 2.323 178.225 176.094 -0.320 0.000 1.047 157 V CA 2.089 64.076 62.300 -0.521 0.000 1.035 157 V CB -0.776 30.586 31.823 -0.768 0.000 0.658 157 V HN 0.548 nan 8.190 nan 0.000 0.452 158 N N 0.154 118.733 118.700 -0.201 0.000 2.142 158 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 158 N C 1.830 177.308 175.510 -0.052 0.000 1.023 158 N CA 1.430 54.432 53.050 -0.081 0.000 0.852 158 N CB -0.303 38.156 38.487 -0.047 0.000 0.998 158 N HN 0.509 nan 8.380 nan 0.000 0.424 159 K N 1.091 121.450 120.400 -0.068 0.000 2.026 159 K HA -0.017 4.303 4.320 -0.000 0.000 0.208 159 K C 1.897 178.489 176.600 -0.013 0.000 1.048 159 K CA 1.107 57.374 56.287 -0.033 0.000 0.929 159 K CB 0.088 32.569 32.500 -0.033 0.000 0.713 159 K HN 0.065 nan 8.250 nan 0.000 0.439 160 R N -0.370 120.117 120.500 -0.022 0.000 2.148 160 R HA -0.051 4.289 4.340 -0.000 0.000 0.227 160 R C 1.729 178.057 176.300 0.047 0.000 1.103 160 R CA 1.632 57.745 56.100 0.023 0.000 0.983 160 R CB -0.073 30.259 30.300 0.055 0.000 0.874 160 R HN 0.410 nan 8.270 nan 0.000 0.451 161 T N -2.132 112.442 114.554 0.034 0.000 3.105 161 T HA 0.111 4.461 4.350 -0.000 0.000 0.253 161 T C 0.120 174.870 174.700 0.082 0.000 1.047 161 T CA -0.460 61.696 62.100 0.092 0.000 0.944 161 T CB 0.063 69.025 68.868 0.158 0.000 1.016 161 T HN 0.123 nan 8.240 nan 0.000 0.544 162 N N 1.812 120.541 118.700 0.048 0.000 2.754 162 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 162 N C -1.280 174.256 175.510 0.042 0.000 1.093 162 N CA 0.473 53.546 53.050 0.039 0.000 0.699 162 N CB -1.925 36.586 38.487 0.040 0.000 1.016 162 N HN 0.603 nan 8.380 nan 0.000 0.552 163 N N 0.940 119.667 118.700 0.044 0.000 2.424 163 N HA 0.338 5.078 4.740 -0.000 0.000 0.271 163 N C -2.550 172.975 175.510 0.026 0.000 0.985 163 N CA -1.016 52.061 53.050 0.045 0.000 0.921 163 N CB 1.712 40.244 38.487 0.076 0.000 1.149 163 N HN -0.013 nan 8.380 nan 0.000 0.492 164 P HA 0.090 nan 4.420 nan 0.000 0.271 164 P C -0.240 177.071 177.300 0.018 0.000 1.216 164 P CA -0.147 62.963 63.100 0.016 0.000 0.776 164 P CB 0.713 32.422 31.700 0.015 0.000 0.881 165 N N 0.734 119.445 118.700 0.018 0.000 2.482 165 N HA 0.118 4.858 4.740 -0.000 0.000 0.260 165 N C -0.413 175.117 175.510 0.033 0.000 1.236 165 N CA -0.147 52.919 53.050 0.027 0.000 0.938 165 N CB 0.455 38.961 38.487 0.032 0.000 1.128 165 N HN 0.099 nan 8.380 nan 0.000 0.448 166 V N 2.871 122.805 119.914 0.033 0.000 2.546 166 V HA 0.376 4.496 4.120 -0.000 0.000 0.284 166 V C 0.627 176.764 176.094 0.071 0.000 1.050 166 V CA -0.512 61.808 62.300 0.035 0.000 0.981 166 V CB 0.654 32.485 31.823 0.013 0.000 0.990 166 V HN 0.482 nan 8.190 nan 0.000 0.474 167 I N 0.682 121.304 120.570 0.088 0.000 2.608 167 I HA 0.524 4.694 4.170 -0.000 0.000 0.295 167 I C -0.811 175.423 176.117 0.195 0.000 1.049 167 I CA -1.006 60.386 61.300 0.153 0.000 1.063 167 I CB 1.695 39.770 38.000 0.124 0.000 1.248 167 I HN 0.712 nan 8.210 nan 0.000 0.424 168 W N 7.384 128.739 121.300 0.091 0.000 2.397 168 W HA 0.340 5.000 4.660 0.000 0.000 0.327 168 W C 0.717 177.274 176.519 0.065 0.000 1.421 168 W CA 0.828 58.218 57.345 0.074 0.000 1.288 168 W CB 0.091 29.610 29.460 0.097 0.000 1.312 168 W HN 0.880 nan 8.180 nan 0.000 0.559 169 R N 0.000 120.194 120.500 -0.510 0.000 2.786 169 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 169 R CA 0.000 55.772 56.100 -0.547 0.000 0.921 169 R CB 0.000 29.781 30.300 -0.865 0.000 0.687 169 R HN 0.000 nan 8.270 nan 0.000 0.535