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 2jfb_1_N DATA FIRST_RESID 12 DATA SEQUENCE KYDGSKLRIG ILHARWNRKI IDALVAGAVK RLQEFGVKEE NIIIETVPGS DATA SEQUENCE FELPYGSKLF VEKQKRLGKP LDAIIPIGVL IKGSTMHFEY ICDSTTHQLM DATA SEQUENCE KLNFELGIPV IFGVLTCLTD EQAEARAGLI EGKMHNHGED WGAAAVEMAT DATA SEQUENCE KFN 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.253 176.600 -0.579 0.000 0.988 12 K CA 0.000 55.978 56.287 -0.515 0.000 0.838 12 K CB 0.000 32.164 32.500 -0.559 0.000 1.064 13 Y N 1.478 121.872 120.300 0.156 0.000 2.409 13 Y HA 0.469 5.019 4.550 -0.000 0.000 0.343 13 Y C -0.678 175.375 175.900 0.254 0.000 0.973 13 Y CA -1.107 57.130 58.100 0.229 0.000 1.064 13 Y CB 1.879 40.529 38.460 0.317 0.000 1.207 13 Y HN 0.046 nan 8.280 nan 0.000 0.452 14 D N 1.073 121.653 120.400 0.301 0.000 2.344 14 D HA 0.388 5.027 4.640 -0.000 0.000 0.239 14 D C 0.399 176.816 176.300 0.196 0.000 1.064 14 D CA -0.445 53.677 54.000 0.203 0.000 0.829 14 D CB 1.505 42.367 40.800 0.102 0.000 1.129 14 D HN 0.796 nan 8.370 nan 0.000 0.506 15 G N 1.603 110.526 108.800 0.206 0.000 3.393 15 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.255 15 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.255 15 G C 1.219 176.175 174.900 0.093 0.000 1.097 15 G CA 0.283 45.466 45.100 0.138 0.000 0.780 15 G HN 0.470 nan 8.290 nan 0.000 0.540 16 S N 0.542 116.292 115.700 0.083 0.000 2.419 16 S HA -0.029 4.441 4.470 -0.000 0.000 0.233 16 S C 1.647 176.272 174.600 0.041 0.000 1.016 16 S CA 0.770 59.004 58.200 0.057 0.000 0.974 16 S CB -0.052 63.175 63.200 0.046 0.000 0.786 16 S HN 0.323 nan 8.310 nan 0.000 0.492 17 K N 0.625 121.048 120.400 0.039 0.000 2.440 17 K HA 0.400 4.720 4.320 -0.000 0.000 0.206 17 K C -0.486 176.126 176.600 0.020 0.000 1.025 17 K CA -0.119 56.184 56.287 0.026 0.000 1.135 17 K CB 0.228 32.742 32.500 0.024 0.000 0.856 17 K HN 0.381 nan 8.250 nan 0.000 0.502 18 L N 0.757 121.994 121.223 0.023 0.000 2.331 18 L HA 0.463 4.803 4.340 -0.000 0.000 0.275 18 L C -0.099 176.773 176.870 0.004 0.000 1.022 18 L CA -1.003 53.843 54.840 0.010 0.000 0.812 18 L CB 1.570 43.636 42.059 0.011 0.000 1.257 18 L HN -0.040 nan 8.230 nan 0.000 0.435 19 R N 3.029 123.521 120.500 -0.013 0.000 2.360 19 R HA 0.550 4.890 4.340 -0.000 0.000 0.318 19 R C -1.279 175.000 176.300 -0.034 0.000 0.950 19 R CA -0.599 55.489 56.100 -0.020 0.000 0.837 19 R CB 0.926 31.204 30.300 -0.036 0.000 1.165 19 R HN 0.445 nan 8.270 nan 0.000 0.458 20 I N 3.502 124.064 120.570 -0.012 0.000 2.404 20 I HA 0.373 4.543 4.170 -0.000 0.000 0.293 20 I C 0.672 176.802 176.117 0.021 0.000 0.992 20 I CA -0.658 60.638 61.300 -0.007 0.000 1.149 20 I CB 1.419 39.425 38.000 0.010 0.000 1.315 20 I HN 0.718 nan 8.210 nan 0.000 0.446 21 G N 6.577 115.383 108.800 0.010 0.000 2.356 21 G HA2 0.714 4.673 3.960 -0.000 0.000 0.322 21 G HA3 0.714 4.673 3.960 -0.000 0.000 0.322 21 G C -0.647 174.402 174.900 0.248 0.000 1.125 21 G CA -0.411 44.774 45.100 0.143 0.000 0.885 21 G HN 0.508 nan 8.290 nan 0.000 0.467 22 I N 2.027 122.785 120.570 0.313 0.000 2.382 22 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 22 I C -0.835 175.362 176.117 0.133 0.000 1.002 22 I CA -0.648 60.775 61.300 0.206 0.000 1.135 22 I CB 1.942 40.045 38.000 0.172 0.000 1.288 22 I HN 0.210 nan 8.210 nan 0.000 0.448 23 L N 8.323 129.595 121.223 0.082 0.000 2.298 23 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 23 L C -0.614 176.237 176.870 -0.032 0.000 1.013 23 L CA -0.002 54.778 54.840 -0.099 0.000 0.824 23 L CB 0.606 42.621 42.059 -0.073 0.000 1.221 23 L HN 0.633 nan 8.230 nan 0.000 0.418 24 H N 3.600 122.625 119.070 -0.076 0.000 2.622 24 H HA 0.905 5.461 4.556 -0.000 0.000 0.363 24 H C -0.536 174.762 175.328 -0.051 0.000 1.151 24 H CA -0.564 55.457 56.048 -0.045 0.000 1.184 24 H CB 1.122 30.874 29.762 -0.016 0.000 1.643 24 H HN 0.732 nan 8.280 nan 0.000 0.531 25 A N 2.069 124.970 122.820 0.135 0.000 2.313 25 A HA 0.329 4.649 4.320 -0.000 0.000 0.261 25 A C 0.799 178.466 177.584 0.138 0.000 1.090 25 A CA -0.687 51.406 52.037 0.094 0.000 0.807 25 A CB 0.347 19.437 19.000 0.151 0.000 1.055 25 A HN 0.926 nan 8.150 nan 0.000 0.492 26 R N -0.724 119.737 120.500 -0.065 0.000 2.397 26 R HA 0.059 4.399 4.340 -0.000 0.000 0.241 26 R C -0.875 175.299 176.300 -0.211 0.000 0.914 26 R CA -0.160 55.850 56.100 -0.150 0.000 1.071 26 R CB 0.307 30.429 30.300 -0.296 0.000 1.116 26 R HN 0.784 nan 8.270 nan 0.000 0.524 27 W N 2.300 123.648 121.300 0.080 0.000 2.218 27 W HA 0.155 4.815 4.660 0.000 0.000 0.326 27 W C 0.410 176.965 176.519 0.060 0.000 1.276 27 W CA -0.327 57.058 57.345 0.067 0.000 1.210 27 W CB 0.456 29.963 29.460 0.079 0.000 1.143 27 W HN 0.093 nan 8.180 nan 0.000 0.563 28 N N 1.613 120.506 118.700 0.321 0.000 2.727 28 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 28 N C 1.006 176.580 175.510 0.106 0.000 1.040 28 N CA 0.691 53.848 53.050 0.178 0.000 0.712 28 N CB -0.990 37.591 38.487 0.156 0.000 0.912 28 N HN 0.440 nan 8.380 nan 0.000 0.545 29 R N 1.763 122.311 120.500 0.080 0.000 2.091 29 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 29 R C 2.081 178.382 176.300 0.001 0.000 1.136 29 R CA 2.199 58.312 56.100 0.023 0.000 0.959 29 R CB -0.207 30.097 30.300 0.006 0.000 0.856 29 R HN 0.556 nan 8.270 nan 0.000 0.437 30 K N -0.142 120.267 120.400 0.015 0.000 2.074 30 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 30 K C 1.861 178.460 176.600 -0.002 0.000 1.048 30 K CA 2.002 58.291 56.287 0.004 0.000 0.926 30 K CB -0.178 32.330 32.500 0.013 0.000 0.713 30 K HN 0.267 nan 8.250 nan 0.000 0.444 31 I N 0.777 121.354 120.570 0.011 0.000 2.333 31 I HA -0.223 3.947 4.170 -0.000 0.000 0.246 31 I C 2.208 178.326 176.117 0.002 0.000 1.106 31 I CA 0.337 61.643 61.300 0.010 0.000 1.411 31 I CB -0.157 37.860 38.000 0.028 0.000 1.082 31 I HN 0.138 nan 8.210 nan 0.000 0.420 32 I N 1.168 121.736 120.570 -0.003 0.000 2.118 32 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 32 I C 2.143 178.184 176.117 -0.128 0.000 1.070 32 I CA 1.914 63.183 61.300 -0.050 0.000 1.327 32 I CB -1.129 36.825 38.000 -0.076 0.000 1.034 32 I HN 0.292 nan 8.210 nan 0.000 0.405 33 D N 0.855 121.173 120.400 -0.136 0.000 2.178 33 D HA -0.116 4.523 4.640 -0.000 0.000 0.201 33 D C 2.207 178.462 176.300 -0.074 0.000 0.980 33 D CA 1.413 55.331 54.000 -0.135 0.000 0.842 33 D CB -0.045 40.700 40.800 -0.093 0.000 0.948 33 D HN 0.345 nan 8.370 nan 0.000 0.472 34 A N 0.479 123.270 122.820 -0.048 0.000 1.930 34 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 34 A C 2.365 179.928 177.584 -0.034 0.000 1.175 34 A CA 0.727 52.744 52.037 -0.034 0.000 0.627 34 A CB -0.621 18.362 19.000 -0.028 0.000 0.815 34 A HN 0.187 nan 8.150 nan 0.000 0.443 35 L N -0.668 120.541 121.223 -0.023 0.000 2.056 35 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 35 L C 2.513 179.408 176.870 0.042 0.000 1.078 35 L CA 0.875 55.715 54.840 -0.001 0.000 0.749 35 L CB -0.513 41.618 42.059 0.121 0.000 0.901 35 L HN 0.230 nan 8.230 nan 0.000 0.433 36 V N 0.165 120.090 119.914 0.018 0.000 2.295 36 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 36 V C 2.771 178.881 176.094 0.027 0.000 1.049 36 V CA 1.845 64.161 62.300 0.026 0.000 1.024 36 V CB -0.923 30.857 31.823 -0.071 0.000 0.648 36 V HN 0.479 nan 8.190 nan 0.000 0.447 37 A N 0.494 123.313 122.820 -0.001 0.000 1.940 37 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 37 A C 2.393 179.985 177.584 0.013 0.000 1.176 37 A CA 1.983 54.024 52.037 0.006 0.000 0.631 37 A CB -1.157 17.840 19.000 -0.006 0.000 0.814 37 A HN 0.546 nan 8.150 nan 0.000 0.446 38 G N -0.675 108.125 108.800 0.000 0.000 2.402 38 G HA2 0.045 4.005 3.960 -0.000 0.000 0.216 38 G HA3 0.045 4.005 3.960 -0.000 0.000 0.216 38 G C 1.724 176.632 174.900 0.015 0.000 1.162 38 G CA 1.357 46.451 45.100 -0.010 0.000 0.777 38 G HN 0.761 nan 8.290 nan 0.000 0.539 39 A N 0.289 123.136 122.820 0.045 0.000 1.855 39 A HA 0.091 4.411 4.320 -0.000 0.000 0.215 39 A C 2.594 180.225 177.584 0.078 0.000 1.191 39 A CA 1.772 53.861 52.037 0.087 0.000 0.613 39 A CB -0.772 18.323 19.000 0.159 0.000 0.829 39 A HN 0.247 nan 8.150 nan 0.000 0.442 40 V N 0.609 120.566 119.914 0.072 0.000 2.324 40 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 40 V C 2.555 178.689 176.094 0.067 0.000 1.060 40 V CA 2.535 64.876 62.300 0.067 0.000 1.042 40 V CB -0.743 31.113 31.823 0.056 0.000 0.650 40 V HN 0.688 nan 8.190 nan 0.000 0.450 41 K N 0.007 120.442 120.400 0.058 0.000 2.009 41 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 41 K C 2.398 179.054 176.600 0.094 0.000 1.049 41 K CA 1.973 58.296 56.287 0.060 0.000 0.929 41 K CB -0.142 32.383 32.500 0.042 0.000 0.714 41 K HN 0.205 nan 8.250 nan 0.000 0.440 42 R N 0.434 121.001 120.500 0.112 0.000 2.092 42 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 42 R C 2.183 178.648 176.300 0.276 0.000 1.119 42 R CA 0.912 57.133 56.100 0.201 0.000 0.970 42 R CB -0.559 29.839 30.300 0.163 0.000 0.864 42 R HN 0.166 nan 8.270 nan 0.000 0.440 43 L N 0.901 122.215 121.223 0.150 0.000 2.013 43 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 43 L C 2.108 179.082 176.870 0.173 0.000 1.073 43 L CA 1.906 56.824 54.840 0.130 0.000 0.753 43 L CB -0.947 41.159 42.059 0.078 0.000 0.890 43 L HN 0.337 nan 8.230 nan 0.000 0.432 44 Q N -1.191 118.688 119.800 0.132 0.000 2.230 44 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 44 Q C 2.008 178.070 176.000 0.103 0.000 0.963 44 Q CA 0.923 56.788 55.803 0.103 0.000 0.866 44 Q CB -0.002 28.778 28.738 0.070 0.000 0.931 44 Q HN 0.594 nan 8.270 nan 0.000 0.452 45 E N -0.034 120.242 120.200 0.126 0.000 2.150 45 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 45 E C 1.080 177.692 176.600 0.019 0.000 0.985 45 E CA 0.684 57.121 56.400 0.062 0.000 0.814 45 E CB 0.055 29.788 29.700 0.055 0.000 0.752 45 E HN 0.274 nan 8.360 nan 0.000 0.466 46 F N -0.420 119.551 119.950 0.036 0.000 2.811 46 F HA 0.127 4.654 4.527 -0.000 0.000 0.301 46 F C 1.618 177.442 175.800 0.040 0.000 1.151 46 F CA 0.876 58.905 58.000 0.048 0.000 1.412 46 F CB 0.742 39.781 39.000 0.065 0.000 1.113 46 F HN 0.098 nan 8.300 nan 0.000 0.579 47 G N -0.254 108.641 108.800 0.158 0.000 2.176 47 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.232 47 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.232 47 G C 0.077 175.033 174.900 0.093 0.000 0.986 47 G CA -0.029 45.129 45.100 0.097 0.000 0.643 47 G HN 0.070 nan 8.290 nan 0.000 0.522 48 V N 2.054 122.036 119.914 0.114 0.000 2.529 48 V HA 0.211 4.331 4.120 -0.000 0.000 0.292 48 V C 1.190 177.321 176.094 0.062 0.000 1.028 48 V CA 0.247 62.595 62.300 0.081 0.000 1.074 48 V CB 0.806 32.675 31.823 0.077 0.000 0.958 48 V HN 0.379 nan 8.190 nan 0.000 0.481 49 K N 3.569 123.998 120.400 0.047 0.000 2.319 49 K HA 0.063 4.383 4.320 -0.000 0.000 0.265 49 K C 1.304 177.928 176.600 0.039 0.000 1.000 49 K CA -0.144 56.166 56.287 0.039 0.000 0.943 49 K CB 0.863 33.381 32.500 0.030 0.000 0.950 49 K HN 0.757 nan 8.250 nan 0.000 0.485 50 E N 2.371 122.593 120.200 0.036 0.000 2.058 50 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 50 E C 1.489 178.111 176.600 0.036 0.000 0.997 50 E CA 1.790 58.212 56.400 0.036 0.000 0.801 50 E CB 0.178 29.896 29.700 0.031 0.000 0.746 50 E HN 0.679 nan 8.360 nan 0.000 0.450 51 E N -0.423 119.795 120.200 0.031 0.000 2.338 51 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 51 E C 0.855 177.473 176.600 0.031 0.000 1.007 51 E CA 0.753 57.171 56.400 0.029 0.000 0.849 51 E CB -0.061 29.652 29.700 0.023 0.000 0.774 51 E HN 0.132 nan 8.360 nan 0.000 0.506 52 N N 0.668 119.387 118.700 0.031 0.000 2.238 52 N HA 0.242 4.982 4.740 -0.000 0.000 0.222 52 N C -0.641 174.890 175.510 0.036 0.000 1.133 52 N CA 0.119 53.184 53.050 0.026 0.000 0.854 52 N CB 0.733 39.232 38.487 0.020 0.000 1.041 52 N HN 0.238 nan 8.380 nan 0.000 0.510 53 I N 2.096 122.696 120.570 0.051 0.000 2.405 53 I HA 0.293 4.463 4.170 -0.000 0.000 0.280 53 I C -0.563 175.610 176.117 0.093 0.000 1.027 53 I CA -0.525 60.816 61.300 0.069 0.000 1.161 53 I CB 1.159 39.200 38.000 0.068 0.000 1.300 53 I HN -0.252 nan 8.210 nan 0.000 0.463 54 I N 7.219 127.868 120.570 0.132 0.000 2.312 54 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 54 I C 0.076 176.353 176.117 0.267 0.000 1.008 54 I CA -0.378 61.047 61.300 0.209 0.000 1.226 54 I CB 0.997 39.163 38.000 0.277 0.000 1.371 54 I HN 0.425 nan 8.210 nan 0.000 0.468 55 I N 5.571 126.223 120.570 0.137 0.000 2.354 55 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 55 I C 0.049 176.091 176.117 -0.125 0.000 0.989 55 I CA -0.327 61.006 61.300 0.054 0.000 1.188 55 I CB 1.738 39.792 38.000 0.090 0.000 1.342 55 I HN 0.507 nan 8.210 nan 0.000 0.457 56 E N 3.815 123.799 120.200 -0.361 0.000 2.408 56 E HA 0.606 4.956 4.350 -0.000 0.000 0.275 56 E C -1.078 175.162 176.600 -0.600 0.000 0.935 56 E CA -0.591 55.472 56.400 -0.560 0.000 0.775 56 E CB 2.054 31.118 29.700 -1.060 0.000 1.277 56 E HN 0.592 nan 8.360 nan 0.000 0.455 57 T N -0.733 113.503 114.554 -0.530 0.000 2.893 57 T HA 0.770 5.120 4.350 -0.000 0.000 0.291 57 T C -0.413 174.088 174.700 -0.332 0.000 1.028 57 T CA -0.480 61.285 62.100 -0.558 0.000 0.995 57 T CB 0.917 69.473 68.868 -0.520 0.000 1.051 57 T HN 0.552 nan 8.240 nan 0.000 0.470 58 V N 0.057 119.820 119.914 -0.252 0.000 2.960 58 V HA 0.707 4.827 4.120 -0.000 0.000 0.315 58 V C -1.959 174.070 176.094 -0.109 0.000 1.087 58 V CA -2.572 59.650 62.300 -0.130 0.000 0.982 58 V CB 1.543 33.332 31.823 -0.056 0.000 1.039 58 V HN 0.649 nan 8.190 nan 0.000 0.437 59 P HA 0.086 nan 4.420 nan 0.000 0.215 59 P C 0.654 177.916 177.300 -0.063 0.000 1.157 59 P CA 1.996 65.025 63.100 -0.118 0.000 0.868 59 P CB 0.154 31.858 31.700 0.007 0.000 0.788 60 G N -1.969 106.948 108.800 0.195 0.000 2.766 60 G HA2 0.340 4.300 3.960 -0.000 0.000 0.288 60 G HA3 0.340 4.300 3.960 -0.000 0.000 0.288 60 G C 0.587 175.660 174.900 0.289 0.000 1.408 60 G CA -0.120 45.230 45.100 0.417 0.000 0.852 60 G HN -0.148 nan 8.290 nan 0.000 0.487 61 S N -0.629 115.248 115.700 0.295 0.000 2.419 61 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 61 S C 1.779 176.483 174.600 0.173 0.000 1.016 61 S CA 1.141 59.450 58.200 0.182 0.000 0.974 61 S CB -0.323 62.963 63.200 0.143 0.000 0.786 61 S HN 0.454 nan 8.310 nan 0.000 0.492 62 F N 2.141 122.152 119.950 0.101 0.000 2.293 62 F HA -0.070 4.457 4.527 -0.000 0.000 0.300 62 F C 1.767 177.622 175.800 0.092 0.000 1.086 62 F CA 1.111 59.159 58.000 0.081 0.000 1.375 62 F CB 0.036 39.084 39.000 0.080 0.000 1.045 62 F HN 0.108 nan 8.300 nan 0.000 0.516 63 E N -0.004 120.347 120.200 0.251 0.000 2.489 63 E HA 0.038 4.387 4.350 -0.000 0.000 0.193 63 E C 2.036 178.687 176.600 0.086 0.000 1.057 63 E CA 0.104 56.614 56.400 0.182 0.000 0.866 63 E CB -0.173 29.639 29.700 0.186 0.000 0.916 63 E HN 0.425 nan 8.360 nan 0.000 0.500 64 L N 0.758 122.008 121.223 0.045 0.000 2.017 64 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 64 L C -0.691 176.186 176.870 0.012 0.000 1.073 64 L CA 1.385 56.232 54.840 0.013 0.000 0.745 64 L CB -1.200 40.857 42.059 -0.003 0.000 0.894 64 L HN 0.171 nan 8.230 nan 0.000 0.432 65 P HA -0.220 nan 4.420 nan 0.000 0.214 65 P C 1.341 178.690 177.300 0.083 0.000 1.162 65 P CA 1.406 64.516 63.100 0.018 0.000 0.879 65 P CB -0.106 31.573 31.700 -0.034 0.000 0.786 66 Y N 0.579 120.857 120.300 -0.037 0.000 2.314 66 Y HA 0.026 4.576 4.550 0.000 0.000 0.293 66 Y C 2.417 178.330 175.900 0.022 0.000 1.129 66 Y CA 1.559 59.658 58.100 -0.002 0.000 1.201 66 Y CB -1.127 37.336 38.460 0.006 0.000 0.999 66 Y HN -0.146 nan 8.280 nan 0.000 0.541 67 G N -1.070 107.736 108.800 0.011 0.000 2.440 67 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 67 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 67 G C 1.921 176.805 174.900 -0.027 0.000 1.154 67 G CA 1.144 46.213 45.100 -0.053 0.000 0.767 67 G HN 0.415 nan 8.290 nan 0.000 0.552 68 S N -0.014 115.697 115.700 0.018 0.000 2.368 68 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 68 S C 2.152 176.765 174.600 0.022 0.000 1.030 68 S CA 1.441 59.686 58.200 0.075 0.000 0.999 68 S CB -0.199 63.032 63.200 0.051 0.000 0.844 68 S HN 0.486 nan 8.310 nan 0.000 0.459 69 K N 0.996 121.362 120.400 -0.057 0.000 2.026 69 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 69 K C 2.005 178.517 176.600 -0.147 0.000 1.048 69 K CA 1.093 57.320 56.287 -0.101 0.000 0.929 69 K CB -0.262 32.177 32.500 -0.102 0.000 0.713 69 K HN 0.303 nan 8.250 nan 0.000 0.439 70 L N 0.197 121.268 121.223 -0.254 0.000 2.093 70 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 70 L C 2.478 179.349 176.870 0.000 0.000 1.085 70 L CA 0.696 55.420 54.840 -0.194 0.000 0.755 70 L CB -0.480 41.407 42.059 -0.285 0.000 0.904 70 L HN 0.185 nan 8.230 nan 0.000 0.435 71 F N 0.517 120.383 119.950 -0.141 0.000 2.102 71 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 71 F C 2.284 178.039 175.800 -0.076 0.000 1.105 71 F CA 1.278 59.221 58.000 -0.095 0.000 1.239 71 F CB -0.541 38.408 39.000 -0.085 0.000 0.991 71 F HN -0.247 nan 8.300 nan 0.000 0.474 72 V N 0.427 120.269 119.914 -0.121 0.000 2.343 72 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 72 V C 2.465 178.477 176.094 -0.137 0.000 1.051 72 V CA 2.056 64.230 62.300 -0.210 0.000 1.036 72 V CB -0.555 31.184 31.823 -0.140 0.000 0.654 72 V HN 0.210 nan 8.190 nan 0.000 0.451 73 E N 0.044 120.194 120.200 -0.082 0.000 2.106 73 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 73 E C 2.166 178.740 176.600 -0.044 0.000 0.984 73 E CA 1.089 57.455 56.400 -0.058 0.000 0.806 73 E CB -0.288 29.383 29.700 -0.049 0.000 0.750 73 E HN 0.554 nan 8.360 nan 0.000 0.458 74 K N 0.576 120.961 120.400 -0.025 0.000 2.026 74 K HA -0.157 4.162 4.320 -0.000 0.000 0.208 74 K C 2.036 178.623 176.600 -0.021 0.000 1.048 74 K CA 1.043 57.331 56.287 0.002 0.000 0.929 74 K CB 0.164 32.701 32.500 0.062 0.000 0.713 74 K HN -0.032 nan 8.250 nan 0.000 0.439 75 Q N 0.855 120.611 119.800 -0.074 0.000 2.124 75 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 75 Q C 1.929 177.879 176.000 -0.084 0.000 0.977 75 Q CA 1.382 57.119 55.803 -0.110 0.000 0.850 75 Q CB -0.063 28.521 28.738 -0.256 0.000 0.901 75 Q HN 0.343 nan 8.270 nan 0.000 0.429 76 K N 0.292 120.643 120.400 -0.082 0.000 2.026 76 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 76 K C 2.174 178.752 176.600 -0.036 0.000 1.048 76 K CA 0.945 57.197 56.287 -0.058 0.000 0.929 76 K CB -0.069 32.398 32.500 -0.054 0.000 0.713 76 K HN 0.085 nan 8.250 nan 0.000 0.439 77 R N 0.274 120.756 120.500 -0.029 0.000 2.148 77 R HA -0.058 4.282 4.340 -0.000 0.000 0.227 77 R C 1.845 178.137 176.300 -0.012 0.000 1.103 77 R CA 0.589 56.679 56.100 -0.016 0.000 0.983 77 R CB -0.077 30.217 30.300 -0.010 0.000 0.874 77 R HN 0.043 nan 8.270 nan 0.000 0.451 78 L N -0.542 120.672 121.223 -0.015 0.000 2.376 78 L HA 0.089 4.429 4.340 -0.000 0.000 0.219 78 L C 1.381 178.244 176.870 -0.012 0.000 1.133 78 L CA 1.537 56.371 54.840 -0.009 0.000 0.816 78 L CB -0.475 41.581 42.059 -0.005 0.000 0.933 78 L HN 0.471 nan 8.230 nan 0.000 0.449 79 G N -0.773 108.016 108.800 -0.019 0.000 2.136 79 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 79 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 79 G C 0.482 175.369 174.900 -0.023 0.000 0.989 79 G CA 0.124 45.212 45.100 -0.019 0.000 0.682 79 G HN 0.266 nan 8.290 nan 0.000 0.522 80 K N 0.916 121.297 120.400 -0.032 0.000 2.762 80 K HA 0.314 4.634 4.320 -0.000 0.000 0.180 80 K C -2.705 173.854 176.600 -0.068 0.000 1.067 80 K CA -1.516 54.748 56.287 -0.039 0.000 0.973 80 K CB 2.414 34.897 32.500 -0.029 0.000 1.290 80 K HN 0.303 nan 8.250 nan 0.000 0.604 81 P HA 0.180 nan 4.420 nan 0.000 0.274 81 P C -0.036 177.198 177.300 -0.110 0.000 1.231 81 P CA -0.386 62.658 63.100 -0.093 0.000 0.790 81 P CB 1.034 32.693 31.700 -0.068 0.000 0.951 82 L N 2.204 123.335 121.223 -0.153 0.000 2.312 82 L HA 0.233 4.573 4.340 -0.000 0.000 0.281 82 L C 1.419 178.224 176.870 -0.108 0.000 1.070 82 L CA -0.242 54.503 54.840 -0.158 0.000 0.805 82 L CB 0.552 42.459 42.059 -0.253 0.000 1.174 82 L HN 0.307 nan 8.230 nan 0.000 0.434 83 D N 1.668 122.020 120.400 -0.081 0.000 2.271 83 D HA 0.180 4.820 4.640 -0.000 0.000 0.206 83 D C 0.380 176.641 176.300 -0.064 0.000 0.967 83 D CA 0.635 54.599 54.000 -0.060 0.000 0.867 83 D CB 0.937 41.713 40.800 -0.040 0.000 0.960 83 D HN 0.589 nan 8.370 nan 0.000 0.509 84 A N 0.207 122.985 122.820 -0.071 0.000 2.610 84 A HA 0.648 4.968 4.320 -0.000 0.000 0.291 84 A C -1.713 175.834 177.584 -0.061 0.000 1.086 84 A CA -0.602 51.395 52.037 -0.066 0.000 0.677 84 A CB 1.653 20.618 19.000 -0.059 0.000 1.278 84 A HN 0.066 nan 8.150 nan 0.000 0.414 85 I N 0.511 121.054 120.570 -0.046 0.000 2.686 85 I HA 0.652 4.822 4.170 -0.000 0.000 0.295 85 I C -1.642 174.477 176.117 0.003 0.000 1.114 85 I CA -1.123 60.171 61.300 -0.010 0.000 1.038 85 I CB 1.706 39.700 38.000 -0.010 0.000 1.238 85 I HN 0.544 nan 8.210 nan 0.000 0.420 86 I N 9.062 129.653 120.570 0.035 0.000 2.460 86 I HA 0.337 4.507 4.170 -0.000 0.000 0.277 86 I C -2.345 173.764 176.117 -0.013 0.000 1.057 86 I CA -1.777 59.522 61.300 -0.002 0.000 1.179 86 I CB 1.133 39.164 38.000 0.052 0.000 1.329 86 I HN 0.288 nan 8.210 nan 0.000 0.478 87 P HA 0.256 nan 4.420 nan 0.000 0.276 87 P C -0.521 176.666 177.300 -0.189 0.000 1.253 87 P CA 0.208 63.260 63.100 -0.080 0.000 0.766 87 P CB 0.962 32.620 31.700 -0.071 0.000 0.845 88 I N 3.064 123.582 120.570 -0.087 0.000 2.406 88 I HA 0.606 4.776 4.170 -0.000 0.000 0.290 88 I C 0.746 176.848 176.117 -0.025 0.000 0.999 88 I CA -0.327 60.916 61.300 -0.095 0.000 1.124 88 I CB 2.138 40.190 38.000 0.086 0.000 1.289 88 I HN 0.367 nan 8.210 nan 0.000 0.441 89 G N 4.722 113.469 108.800 -0.089 0.000 2.660 89 G HA2 0.688 4.648 3.960 -0.000 0.000 0.294 89 G HA3 0.688 4.648 3.960 -0.000 0.000 0.294 89 G C -1.644 173.273 174.900 0.029 0.000 1.369 89 G CA -0.461 44.641 45.100 0.003 0.000 0.912 89 G HN 0.279 nan 8.290 nan 0.000 0.479 90 V N 1.366 121.342 119.914 0.103 0.000 2.409 90 V HA 0.458 4.578 4.120 -0.000 0.000 0.290 90 V C -0.424 175.769 176.094 0.165 0.000 1.017 90 V CA -0.482 61.890 62.300 0.121 0.000 0.841 90 V CB 1.194 33.090 31.823 0.121 0.000 1.003 90 V HN 0.583 nan 8.190 nan 0.000 0.426 91 L N 5.993 127.330 121.223 0.191 0.000 2.305 91 L HA 0.616 4.956 4.340 -0.000 0.000 0.284 91 L C -0.737 176.372 176.870 0.398 0.000 1.013 91 L CA -0.452 54.570 54.840 0.302 0.000 0.819 91 L CB 1.698 43.909 42.059 0.253 0.000 1.227 91 L HN 0.397 nan 8.230 nan 0.000 0.417 92 I N 2.815 123.531 120.570 0.243 0.000 2.404 92 I HA 0.255 4.425 4.170 -0.000 0.000 0.293 92 I C 0.216 176.198 176.117 -0.224 0.000 0.992 92 I CA -1.096 60.197 61.300 -0.011 0.000 1.149 92 I CB 1.562 39.552 38.000 -0.017 0.000 1.315 92 I HN 0.470 nan 8.210 nan 0.000 0.446 93 K N 4.500 124.415 120.400 -0.808 0.000 2.430 93 K HA 0.249 4.569 4.320 -0.000 0.000 0.280 93 K C 0.392 176.824 176.600 -0.280 0.000 1.063 93 K CA 0.278 56.057 56.287 -0.846 0.000 1.071 93 K CB 0.137 32.099 32.500 -0.896 0.000 0.899 93 K HN 0.828 nan 8.250 nan 0.000 0.473 94 G N 1.909 110.647 108.800 -0.102 0.000 2.630 94 G HA2 0.083 4.043 3.960 -0.000 0.000 0.223 94 G HA3 0.083 4.043 3.960 -0.000 0.000 0.223 94 G C 0.319 175.199 174.900 -0.034 0.000 1.434 94 G CA -0.322 44.750 45.100 -0.046 0.000 1.057 94 G HN 0.604 nan 8.290 nan 0.000 0.570 95 S N -0.869 114.821 115.700 -0.017 0.000 2.425 95 S HA 0.049 4.519 4.470 -0.000 0.000 0.225 95 S C 1.696 176.308 174.600 0.021 0.000 1.024 95 S CA 1.224 59.419 58.200 -0.008 0.000 0.951 95 S CB -0.239 62.952 63.200 -0.015 0.000 0.796 95 S HN 0.930 nan 8.310 nan 0.000 0.498 96 T N -0.246 114.336 114.554 0.047 0.000 2.891 96 T HA 0.341 4.691 4.350 -0.000 0.000 0.294 96 T C 0.853 175.637 174.700 0.141 0.000 1.065 96 T CA -0.539 61.611 62.100 0.085 0.000 0.936 96 T CB 0.239 69.157 68.868 0.085 0.000 1.415 96 T HN -0.107 nan 8.240 nan 0.000 0.572 97 M N 0.276 119.989 119.600 0.188 0.000 2.494 97 M HA 0.125 4.605 4.480 -0.000 0.000 0.232 97 M C 1.751 178.236 176.300 0.307 0.000 1.137 97 M CA 0.219 55.662 55.300 0.239 0.000 1.012 97 M CB -1.718 31.080 32.600 0.330 0.000 1.567 97 M HN 0.784 nan 8.290 nan 0.000 0.486 98 H N 0.138 119.318 119.070 0.183 0.000 2.319 98 H HA -0.246 4.310 4.556 -0.000 0.000 0.297 98 H C 1.868 177.301 175.328 0.175 0.000 1.097 98 H CA 2.192 58.337 56.048 0.161 0.000 1.285 98 H CB -0.171 29.638 29.762 0.080 0.000 1.368 98 H HN 0.355 nan 8.280 nan 0.000 0.495 99 F N 1.838 121.836 119.950 0.079 0.000 2.065 99 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 99 F C 2.328 178.096 175.800 -0.052 0.000 1.112 99 F CA 2.142 60.148 58.000 0.010 0.000 1.212 99 F CB -0.289 38.727 39.000 0.027 0.000 0.975 99 F HN 0.156 nan 8.300 nan 0.000 0.476 100 E N -0.548 119.589 120.200 -0.104 0.000 2.038 100 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 100 E C 1.998 178.346 176.600 -0.419 0.000 1.000 100 E CA 2.248 58.433 56.400 -0.359 0.000 0.803 100 E CB -0.662 28.781 29.700 -0.428 0.000 0.750 100 E HN 0.608 nan 8.360 nan 0.000 0.448 101 Y N -0.282 119.966 120.300 -0.087 0.000 2.395 101 Y HA -0.031 4.518 4.550 -0.000 0.000 0.293 101 Y C 1.971 177.833 175.900 -0.064 0.000 1.123 101 Y CA 0.310 58.375 58.100 -0.059 0.000 1.227 101 Y CB -0.041 38.402 38.460 -0.028 0.000 1.012 101 Y HN 0.062 nan 8.280 nan 0.000 0.552 102 I N -1.277 119.269 120.570 -0.039 0.000 2.202 102 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 102 I C 2.277 178.357 176.117 -0.061 0.000 1.091 102 I CA 1.021 62.305 61.300 -0.027 0.000 1.368 102 I CB -1.336 36.562 38.000 -0.171 0.000 1.058 102 I HN 0.284 nan 8.210 nan 0.000 0.410 103 C N 0.798 119.958 119.300 -0.234 0.000 2.413 103 C HA -0.214 4.246 4.460 -0.000 0.000 0.276 103 C C 2.658 177.582 174.990 -0.110 0.000 1.236 103 C CA 1.209 60.079 59.018 -0.246 0.000 1.735 103 C CB -0.931 26.485 27.740 -0.541 0.000 2.031 103 C HN 0.530 nan 8.230 nan 0.000 0.474 104 D N 0.980 121.325 120.400 -0.091 0.000 2.078 104 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 104 D C 2.342 178.718 176.300 0.127 0.000 0.990 104 D CA 2.258 56.270 54.000 0.021 0.000 0.827 104 D CB -0.192 40.633 40.800 0.042 0.000 0.975 104 D HN 0.566 nan 8.370 nan 0.000 0.451 105 S N -1.368 114.394 115.700 0.104 0.000 2.383 105 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 105 S C 2.115 176.718 174.600 0.005 0.000 1.026 105 S CA 1.590 59.838 58.200 0.080 0.000 0.981 105 S CB -0.876 62.376 63.200 0.087 0.000 0.818 105 S HN 0.200 nan 8.310 nan 0.000 0.472 106 T N 2.612 117.154 114.554 -0.019 0.000 2.652 106 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 106 T C 2.049 176.777 174.700 0.047 0.000 1.039 106 T CA 2.082 64.168 62.100 -0.024 0.000 1.153 106 T CB -1.204 67.670 68.868 0.010 0.000 0.863 106 T HN 0.585 nan 8.240 nan 0.000 0.428 107 T N 0.996 115.579 114.554 0.048 0.000 2.635 107 T HA -0.173 4.176 4.350 -0.000 0.000 0.267 107 T C 1.766 176.346 174.700 -0.201 0.000 1.040 107 T CA 1.815 63.852 62.100 -0.105 0.000 1.156 107 T CB -0.572 68.103 68.868 -0.323 0.000 0.863 107 T HN 0.564 nan 8.240 nan 0.000 0.430 108 H N 0.431 119.445 119.070 -0.092 0.000 2.353 108 H HA 0.001 4.557 4.556 -0.000 0.000 0.300 108 H C 2.759 178.057 175.328 -0.050 0.000 1.090 108 H CA 1.240 57.241 56.048 -0.078 0.000 1.327 108 H CB 0.059 29.784 29.762 -0.062 0.000 1.383 108 H HN 0.148 nan 8.280 nan 0.000 0.508 109 Q N 0.273 120.117 119.800 0.073 0.000 2.123 109 Q HA -0.067 4.272 4.340 -0.000 0.000 0.199 109 Q C 2.437 178.458 176.000 0.035 0.000 0.966 109 Q CA 0.773 56.594 55.803 0.031 0.000 0.845 109 Q CB -0.032 28.689 28.738 -0.028 0.000 0.907 109 Q HN 0.520 nan 8.270 nan 0.000 0.439 110 L N -0.079 121.165 121.223 0.036 0.000 2.141 110 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 110 L C 2.446 179.340 176.870 0.040 0.000 1.094 110 L CA 0.861 55.734 54.840 0.055 0.000 0.763 110 L CB -0.408 41.733 42.059 0.136 0.000 0.908 110 L HN 0.256 nan 8.230 nan 0.000 0.437 111 M N 0.496 120.100 119.600 0.007 0.000 2.067 111 M HA -0.193 4.287 4.480 -0.000 0.000 0.260 111 M C 2.112 178.500 176.300 0.146 0.000 1.069 111 M CA 1.906 57.220 55.300 0.023 0.000 1.117 111 M CB -0.273 32.302 32.600 -0.041 0.000 1.334 111 M HN -0.091 nan 8.290 nan 0.000 0.407 112 K N -0.383 120.103 120.400 0.144 0.000 2.147 112 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 112 K C 1.841 178.569 176.600 0.213 0.000 1.049 112 K CA 1.151 57.560 56.287 0.204 0.000 0.936 112 K CB -0.440 32.117 32.500 0.095 0.000 0.722 112 K HN 0.251 nan 8.250 nan 0.000 0.446 113 L N 1.969 123.259 121.223 0.112 0.000 2.127 113 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 113 L C 1.659 178.544 176.870 0.025 0.000 1.089 113 L CA 1.470 56.349 54.840 0.065 0.000 0.757 113 L CB -0.544 41.537 42.059 0.037 0.000 0.899 113 L HN 0.248 nan 8.230 nan 0.000 0.434 114 N N -0.669 118.019 118.700 -0.022 0.000 2.037 114 N HA -0.258 4.482 4.740 -0.000 0.000 0.196 114 N C 1.852 177.207 175.510 -0.258 0.000 1.034 114 N CA 2.115 55.037 53.050 -0.213 0.000 0.861 114 N CB -0.442 37.787 38.487 -0.431 0.000 1.039 114 N HN 0.337 nan 8.380 nan 0.000 0.427 115 F N 1.508 121.440 119.950 -0.030 0.000 2.234 115 F HA 0.056 4.583 4.527 0.000 0.000 0.296 115 F C 2.513 178.299 175.800 -0.023 0.000 1.089 115 F CA 0.520 58.502 58.000 -0.030 0.000 1.343 115 F CB -0.332 38.650 39.000 -0.030 0.000 1.040 115 F HN 0.005 nan 8.300 nan 0.000 0.498 116 E N 0.491 120.790 120.200 0.164 0.000 2.047 116 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 116 E C 2.194 178.819 176.600 0.041 0.000 0.987 116 E CA 1.122 57.575 56.400 0.089 0.000 0.799 116 E CB -0.285 29.462 29.700 0.078 0.000 0.752 116 E HN 0.374 nan 8.360 nan 0.000 0.449 117 L N -0.617 120.615 121.223 0.015 0.000 2.313 117 L HA 0.058 4.398 4.340 -0.000 0.000 0.214 117 L C 1.606 178.455 176.870 -0.035 0.000 1.119 117 L CA 0.570 55.400 54.840 -0.016 0.000 0.809 117 L CB -0.215 41.825 42.059 -0.032 0.000 0.933 117 L HN 0.368 nan 8.230 nan 0.000 0.449 118 G N 1.425 110.198 108.800 -0.045 0.000 2.155 118 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 118 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 118 G C 0.236 175.084 174.900 -0.086 0.000 0.983 118 G CA 0.648 45.710 45.100 -0.063 0.000 0.676 118 G HN 0.501 nan 8.290 nan 0.000 0.528 119 I N -3.360 117.151 120.570 -0.097 0.000 2.828 119 I HA 0.755 4.925 4.170 -0.000 0.000 0.302 119 I C -2.669 173.377 176.117 -0.118 0.000 1.101 119 I CA -3.436 57.805 61.300 -0.098 0.000 1.031 119 I CB 2.066 40.016 38.000 -0.083 0.000 1.231 119 I HN -0.175 nan 8.210 nan 0.000 0.427 120 P HA 0.089 nan 4.420 nan 0.000 0.263 120 P C -0.779 176.469 177.300 -0.086 0.000 1.195 120 P CA 0.014 63.048 63.100 -0.110 0.000 0.762 120 P CB 0.647 32.298 31.700 -0.081 0.000 0.799 121 V N 5.860 125.723 119.914 -0.084 0.000 2.326 121 V HA 0.226 4.346 4.120 -0.000 0.000 0.281 121 V C 0.253 176.323 176.094 -0.040 0.000 1.015 121 V CA -0.656 61.613 62.300 -0.052 0.000 0.823 121 V CB 1.013 32.814 31.823 -0.036 0.000 1.009 121 V HN 0.381 nan 8.190 nan 0.000 0.436 122 I N 4.717 125.257 120.570 -0.049 0.000 2.371 122 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 122 I C 0.058 176.087 176.117 -0.147 0.000 1.028 122 I CA -0.407 60.853 61.300 -0.066 0.000 1.345 122 I CB 0.648 38.618 38.000 -0.050 0.000 1.407 122 I HN 0.518 nan 8.210 nan 0.000 0.501 123 F N 6.004 125.772 119.950 -0.304 0.000 2.512 123 F HA 0.397 4.924 4.527 -0.000 0.000 0.350 123 F C 1.107 176.407 175.800 -0.834 0.000 1.212 123 F CA -0.470 57.295 58.000 -0.391 0.000 1.099 123 F CB 0.323 39.183 39.000 -0.234 0.000 1.238 123 F HN 0.531 nan 8.300 nan 0.000 0.600 124 G N 5.520 113.520 108.800 -1.334 0.000 4.098 124 G HA2 0.385 4.345 3.960 -0.000 0.000 0.300 124 G HA3 0.385 4.345 3.960 -0.000 0.000 0.300 124 G C -0.885 173.182 174.900 -1.388 0.000 1.187 124 G CA -0.172 43.628 45.100 -2.167 0.000 0.964 124 G HN 0.398 nan 8.290 nan 0.000 0.559 125 V N 1.592 120.669 119.914 -1.395 0.000 2.394 125 V HA 0.388 4.508 4.120 -0.000 0.000 0.282 125 V C 0.111 175.938 176.094 -0.445 0.000 1.031 125 V CA -0.681 61.121 62.300 -0.831 0.000 0.881 125 V CB 1.642 32.948 31.823 -0.861 0.000 0.982 125 V HN 0.197 nan 8.190 nan 0.000 0.451 126 L N 4.921 126.089 121.223 -0.092 0.000 2.292 126 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 126 L C 0.460 177.392 176.870 0.102 0.000 1.065 126 L CA -0.182 54.690 54.840 0.053 0.000 0.806 126 L CB 1.702 43.815 42.059 0.090 0.000 1.175 126 L HN 0.797 nan 8.230 nan 0.000 0.431 127 T N -0.773 113.877 114.554 0.160 0.000 3.154 127 T HA 0.464 4.814 4.350 -0.000 0.000 0.381 127 T C -0.369 174.545 174.700 0.357 0.000 1.368 127 T CA -0.626 61.649 62.100 0.291 0.000 1.155 127 T CB 0.184 69.164 68.868 0.187 0.000 1.120 127 T HN 0.429 nan 8.240 nan 0.000 0.570 128 C N 2.646 122.126 119.300 0.300 0.000 2.454 128 C HA 0.545 5.005 4.460 -0.000 0.000 0.336 128 C C 1.830 176.722 174.990 -0.163 0.000 1.189 128 C CA -0.870 58.192 59.018 0.074 0.000 1.877 128 C CB 0.934 28.690 27.740 0.027 0.000 2.348 128 C HN 0.951 nan 8.230 nan 0.000 0.508 129 L N 1.103 122.230 121.223 -0.160 0.000 2.249 129 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 129 L C 1.277 178.033 176.870 -0.190 0.000 1.090 129 L CA 1.039 55.729 54.840 -0.250 0.000 0.802 129 L CB -0.316 41.657 42.059 -0.143 0.000 0.947 129 L HN 0.920 nan 8.230 nan 0.000 0.453 130 T N -6.215 108.271 114.554 -0.113 0.000 2.901 130 T HA 0.246 4.596 4.350 -0.000 0.000 0.293 130 T C 0.279 174.948 174.700 -0.051 0.000 1.084 130 T CA -0.808 61.245 62.100 -0.078 0.000 1.008 130 T CB 1.921 70.756 68.868 -0.055 0.000 1.170 130 T HN -0.164 nan 8.240 nan 0.000 0.509 131 D N 0.281 120.659 120.400 -0.036 0.000 2.178 131 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 131 D C 1.750 178.040 176.300 -0.016 0.000 0.980 131 D CA 1.349 55.339 54.000 -0.017 0.000 0.842 131 D CB -0.036 40.758 40.800 -0.010 0.000 0.948 131 D HN 0.827 nan 8.370 nan 0.000 0.472 132 E N 1.453 121.641 120.200 -0.021 0.000 2.049 132 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 132 E C 1.969 178.554 176.600 -0.024 0.000 1.007 132 E CA 1.589 57.977 56.400 -0.020 0.000 0.809 132 E CB -0.170 29.518 29.700 -0.019 0.000 0.749 132 E HN 0.280 nan 8.360 nan 0.000 0.450 133 Q N -0.566 119.217 119.800 -0.028 0.000 2.167 133 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 133 Q C 2.156 178.128 176.000 -0.047 0.000 0.970 133 Q CA 1.385 57.167 55.803 -0.034 0.000 0.855 133 Q CB -0.160 28.560 28.738 -0.029 0.000 0.911 133 Q HN 0.434 nan 8.270 nan 0.000 0.438 134 A N 1.099 123.900 122.820 -0.031 0.000 1.897 134 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 134 A C 1.800 179.362 177.584 -0.036 0.000 1.181 134 A CA 1.185 53.207 52.037 -0.026 0.000 0.620 134 A CB -0.274 18.732 19.000 0.009 0.000 0.821 134 A HN 0.283 nan 8.150 nan 0.000 0.443 135 E N -0.110 120.075 120.200 -0.026 0.000 2.110 135 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 135 E C 2.281 178.858 176.600 -0.038 0.000 0.988 135 E CA 0.942 57.328 56.400 -0.025 0.000 0.804 135 E CB -0.270 29.422 29.700 -0.015 0.000 0.745 135 E HN 0.615 nan 8.360 nan 0.000 0.458 136 A N 1.249 124.043 122.820 -0.044 0.000 1.902 136 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 136 A C 1.988 179.524 177.584 -0.079 0.000 1.181 136 A CA 1.234 53.243 52.037 -0.047 0.000 0.623 136 A CB -0.295 18.682 19.000 -0.038 0.000 0.818 136 A HN 0.040 nan 8.150 nan 0.000 0.443 137 R N -0.758 119.662 120.500 -0.134 0.000 2.313 137 R HA 0.245 4.585 4.340 -0.000 0.000 0.199 137 R C 1.277 177.464 176.300 -0.189 0.000 0.958 137 R CA 0.550 56.501 56.100 -0.247 0.000 1.047 137 R CB -0.058 29.932 30.300 -0.515 0.000 0.955 137 R HN 0.468 nan 8.270 nan 0.000 0.481 138 A N -0.570 122.182 122.820 -0.114 0.000 2.431 138 A HA 0.353 4.673 4.320 -0.000 0.000 0.239 138 A C 1.251 178.797 177.584 -0.063 0.000 1.230 138 A CA 0.330 52.312 52.037 -0.093 0.000 0.928 138 A CB 0.366 19.332 19.000 -0.057 0.000 1.006 138 A HN 0.289 nan 8.150 nan 0.000 0.520 139 G N -0.499 108.272 108.800 -0.049 0.000 2.143 139 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 139 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 139 G C 0.704 175.595 174.900 -0.015 0.000 0.991 139 G CA 0.563 45.650 45.100 -0.021 0.000 0.689 139 G HN 0.467 nan 8.290 nan 0.000 0.522 140 L N -0.525 120.686 121.223 -0.020 0.000 2.492 140 L HA 0.363 4.703 4.340 -0.000 0.000 0.223 140 L C 1.199 178.064 176.870 -0.009 0.000 1.132 140 L CA 0.490 55.322 54.840 -0.013 0.000 0.850 140 L CB 0.116 42.167 42.059 -0.014 0.000 0.966 140 L HN 0.304 nan 8.230 nan 0.000 0.454 141 I N -0.072 120.493 120.570 -0.009 0.000 2.330 141 I HA 0.123 4.293 4.170 -0.000 0.000 0.289 141 I C 0.107 176.224 176.117 0.001 0.000 1.001 141 I CA -0.402 60.896 61.300 -0.004 0.000 1.193 141 I CB 1.293 39.290 38.000 -0.006 0.000 1.345 141 I HN 0.004 nan 8.210 nan 0.000 0.461 142 E N 4.929 125.130 120.200 0.002 0.000 2.344 142 E HA 0.248 4.598 4.350 -0.000 0.000 0.270 142 E C 0.908 177.512 176.600 0.008 0.000 1.021 142 E CA 0.350 56.753 56.400 0.006 0.000 0.887 142 E CB 0.732 30.434 29.700 0.004 0.000 0.997 142 E HN 0.961 nan 8.360 nan 0.000 0.429 143 G N 3.368 112.176 108.800 0.012 0.000 2.137 143 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.237 143 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.237 143 G C -0.022 174.889 174.900 0.018 0.000 1.002 143 G CA -0.145 44.964 45.100 0.014 0.000 0.702 143 G HN 0.355 nan 8.290 nan 0.000 0.515 144 K N -0.088 120.325 120.400 0.021 0.000 2.579 144 K HA 0.602 4.922 4.320 -0.000 0.000 0.250 144 K C 1.237 177.857 176.600 0.033 0.000 0.952 144 K CA -0.396 55.905 56.287 0.022 0.000 0.857 144 K CB 1.030 33.536 32.500 0.010 0.000 1.123 144 K HN 0.361 nan 8.250 nan 0.000 0.433 145 M N 1.198 120.831 119.600 0.056 0.000 7.319 145 M HA -0.373 4.107 4.480 -0.000 0.000 0.191 145 M C 0.407 176.794 176.300 0.146 0.000 0.480 145 M CA 1.637 56.994 55.300 0.095 0.000 1.311 145 M CB -1.129 31.490 32.600 0.031 0.000 0.421 145 M HN 0.880 nan 8.290 nan 0.000 0.563 146 H N -0.578 118.511 119.070 0.031 0.000 2.960 146 H HA 0.427 4.983 4.556 -0.000 0.000 0.323 146 H C -1.317 174.020 175.328 0.016 0.000 1.326 146 H CA -0.976 55.070 56.048 -0.004 0.000 1.124 146 H CB 0.792 30.523 29.762 -0.052 0.000 1.853 146 H HN 0.653 nan 8.280 nan 0.000 0.536 147 N N 0.968 119.691 118.700 0.038 0.000 2.399 147 N HA 0.000 4.740 4.740 -0.000 0.000 0.259 147 N C 0.739 176.164 175.510 -0.142 0.000 1.160 147 N CA 0.231 53.239 53.050 -0.070 0.000 0.946 147 N CB -0.224 38.229 38.487 -0.055 0.000 1.156 147 N HN 0.545 nan 8.380 nan 0.000 0.489 148 H N 2.149 120.908 119.070 -0.519 0.000 2.489 148 H HA -0.095 4.461 4.556 -0.000 0.000 0.293 148 H C 1.536 176.036 175.328 -1.381 0.000 1.066 148 H CA 1.023 56.598 56.048 -0.788 0.000 1.305 148 H CB 0.398 29.706 29.762 -0.758 0.000 1.386 148 H HN 0.680 nan 8.280 nan 0.000 0.551 149 G N 0.993 109.186 108.800 -1.012 0.000 2.442 149 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 149 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 149 G C 1.487 176.220 174.900 -0.279 0.000 1.141 149 G CA 0.660 45.358 45.100 -0.671 0.000 0.763 149 G HN 0.475 nan 8.290 nan 0.000 0.554 150 E N 0.586 120.660 120.200 -0.210 0.000 2.051 150 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 150 E C 2.130 178.694 176.600 -0.060 0.000 0.991 150 E CA 1.087 57.446 56.400 -0.069 0.000 0.799 150 E CB -0.108 29.577 29.700 -0.025 0.000 0.748 150 E HN 0.298 nan 8.360 nan 0.000 0.449 151 D N 0.095 120.410 120.400 -0.142 0.000 2.149 151 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 151 D C 1.675 178.020 176.300 0.076 0.000 0.990 151 D CA 0.816 54.778 54.000 -0.064 0.000 0.839 151 D CB -0.284 40.456 40.800 -0.099 0.000 0.948 151 D HN 0.323 nan 8.370 nan 0.000 0.460 152 W N 1.315 122.623 121.300 0.014 0.000 2.388 152 W HA 0.073 4.733 4.660 -0.000 0.000 0.294 152 W C 2.541 179.027 176.519 -0.054 0.000 1.212 152 W CA 0.828 58.169 57.345 -0.006 0.000 1.271 152 W CB -1.486 27.983 29.460 0.014 0.000 1.126 152 W HN 0.020 nan 8.180 nan 0.000 0.535 153 G N 0.505 109.392 108.800 0.145 0.000 2.421 153 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 153 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 153 G C 1.823 176.610 174.900 -0.189 0.000 1.171 153 G CA 1.970 47.075 45.100 0.009 0.000 0.775 153 G HN 0.251 nan 8.290 nan 0.000 0.543 154 A N 1.181 123.862 122.820 -0.232 0.000 1.902 154 A HA 0.263 4.583 4.320 -0.000 0.000 0.217 154 A C 2.824 180.159 177.584 -0.415 0.000 1.181 154 A CA 2.276 54.000 52.037 -0.522 0.000 0.623 154 A CB -0.812 18.085 19.000 -0.171 0.000 0.818 154 A HN 0.804 nan 8.150 nan 0.000 0.443 155 A N -0.089 122.627 122.820 -0.173 0.000 1.902 155 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 155 A C 2.508 179.995 177.584 -0.163 0.000 1.181 155 A CA 2.154 54.115 52.037 -0.126 0.000 0.623 155 A CB -1.033 17.979 19.000 0.020 0.000 0.818 155 A HN 1.078 nan 8.150 nan 0.000 0.443 156 A N -0.567 122.175 122.820 -0.131 0.000 1.908 156 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 156 A C 2.245 179.726 177.584 -0.172 0.000 1.181 156 A CA 1.919 53.886 52.037 -0.116 0.000 0.627 156 A CB -0.923 18.038 19.000 -0.065 0.000 0.818 156 A HN 0.408 nan 8.150 nan 0.000 0.445 157 V N -0.054 119.690 119.914 -0.283 0.000 2.307 157 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 157 V C 2.532 178.437 176.094 -0.315 0.000 1.045 157 V CA 2.264 64.395 62.300 -0.282 0.000 1.024 157 V CB -0.782 30.784 31.823 -0.427 0.000 0.651 157 V HN 0.802 nan 8.190 nan 0.000 0.449 158 E N -0.135 119.736 120.200 -0.548 0.000 2.038 158 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 158 E C 2.264 178.654 176.600 -0.350 0.000 1.000 158 E CA 1.641 57.571 56.400 -0.784 0.000 0.803 158 E CB -0.118 28.995 29.700 -0.978 0.000 0.750 158 E HN 0.337 nan 8.360 nan 0.000 0.448 159 M N 0.165 119.648 119.600 -0.196 0.000 2.279 159 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 159 M C 2.196 178.502 176.300 0.009 0.000 1.062 159 M CA 1.278 56.560 55.300 -0.030 0.000 1.099 159 M CB -0.783 31.797 32.600 -0.033 0.000 1.394 159 M HN 0.267 nan 8.290 nan 0.000 0.426 160 A N -0.470 122.322 122.820 -0.047 0.000 2.178 160 A HA 0.021 4.341 4.320 -0.000 0.000 0.211 160 A C 2.027 179.616 177.584 0.008 0.000 1.157 160 A CA 1.567 53.592 52.037 -0.020 0.000 0.780 160 A CB -0.508 18.468 19.000 -0.040 0.000 0.828 160 A HN 0.560 nan 8.150 nan 0.000 0.476 161 T N -3.809 110.744 114.554 -0.002 0.000 3.010 161 T HA 0.134 4.484 4.350 -0.000 0.000 0.252 161 T C 1.699 176.409 174.700 0.017 0.000 0.963 161 T CA 0.628 62.745 62.100 0.029 0.000 0.952 161 T CB -0.192 68.714 68.868 0.064 0.000 1.182 161 T HN 0.279 nan 8.240 nan 0.000 0.495 162 K N 1.031 121.391 120.400 -0.067 0.000 2.044 162 K HA -0.055 4.265 4.320 -0.000 0.000 0.210 162 K C 0.482 176.866 176.600 -0.361 0.000 1.049 162 K CA 1.615 57.750 56.287 -0.253 0.000 0.927 162 K CB -0.376 31.802 32.500 -0.538 0.000 0.713 162 K HN 0.450 nan 8.250 nan 0.000 0.443 163 F N 1.537 121.498 119.950 0.019 0.000 2.713 163 F HA 0.248 4.775 4.527 -0.000 0.000 0.294 163 F C -0.199 175.607 175.800 0.009 0.000 1.152 163 F CA -0.772 57.235 58.000 0.012 0.000 1.385 163 F CB -0.279 38.719 39.000 -0.003 0.000 0.981 163 F HN 0.057 nan 8.300 nan 0.000 0.514 164 N N 0.000 118.768 118.700 0.113 0.000 1.763 164 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 164 N CA 0.000 53.097 53.050 0.078 0.000 0.885 164 N CB 0.000 38.530 38.487 0.072 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667