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 2qsx_1_A DATA FIRST_RESID 16 DATA SEQUENCE ELLVVDVTPS FASLWLVPNI NDFHQRHPNI RVKILTGDGA VXXXXXESDL DATA SEQUENCE HVRCLPLSTH YEYSQLLCEE TLLLIGNTNL PXXXXXXXIS HYPFIPQTTR DATA SEQUENCE PQLWEQFKQE NXXXXXITYH SVGFEHFYLA CEAVRXEKGL ALLPDFXAQF DATA SEQUENCE SILRGDIQHI GNLKLHSGYG YYVVIPNFRL TSRKVALFHD WLKDKLT 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.618 176.600 0.030 0.000 1.382 16 E CA 0.000 56.415 56.400 0.025 0.000 0.976 16 E CB 0.000 29.718 29.700 0.031 0.000 0.812 17 L N 2.224 123.459 121.223 0.020 0.000 2.322 17 L HA 0.571 4.909 4.340 -0.003 0.000 0.281 17 L C -1.423 175.445 176.870 -0.003 0.000 1.014 17 L CA -0.664 54.183 54.840 0.012 0.000 0.815 17 L CB 1.247 43.305 42.059 -0.000 0.000 1.247 17 L HN 0.482 nan 8.230 nan 0.000 0.421 18 L N 6.084 127.293 121.223 -0.025 0.000 2.333 18 L HA 0.691 5.029 4.340 -0.003 0.000 0.280 18 L C -1.244 175.535 176.870 -0.151 0.000 1.004 18 L CA -0.305 54.476 54.840 -0.097 0.000 0.820 18 L CB 1.901 43.871 42.059 -0.148 0.000 1.247 18 L HN 0.396 nan 8.230 nan 0.000 0.416 19 V N 5.945 125.768 119.914 -0.152 0.000 2.370 19 V HA 0.592 4.710 4.120 -0.003 0.000 0.283 19 V C -0.160 175.792 176.094 -0.238 0.000 1.023 19 V CA -0.508 61.699 62.300 -0.155 0.000 0.857 19 V CB 1.494 33.265 31.823 -0.086 0.000 0.985 19 V HN 0.670 nan 8.190 nan 0.000 0.443 20 V N 1.029 120.784 119.914 -0.265 0.000 2.715 20 V HA 0.770 4.888 4.120 -0.003 0.000 0.310 20 V C -0.872 175.125 176.094 -0.161 0.000 1.054 20 V CA -0.580 61.548 62.300 -0.287 0.000 0.928 20 V CB 2.178 33.756 31.823 -0.409 0.000 1.007 20 V HN 0.778 nan 8.190 nan 0.000 0.437 21 D N 2.945 123.254 120.400 -0.151 0.000 2.505 21 D HA 0.600 5.237 4.640 -0.003 0.000 0.250 21 D C -0.523 175.791 176.300 0.022 0.000 1.164 21 D CA -0.053 53.931 54.000 -0.027 0.000 0.870 21 D CB 1.724 42.550 40.800 0.044 0.000 1.160 21 D HN 0.963 nan 8.370 nan 0.000 0.549 22 V N 0.805 120.748 119.914 0.049 0.000 3.155 22 V HA 0.752 4.870 4.120 -0.003 0.000 0.313 22 V C 0.508 176.670 176.094 0.114 0.000 1.162 22 V CA -0.786 61.538 62.300 0.040 0.000 1.048 22 V CB 0.980 32.853 31.823 0.084 0.000 1.092 22 V HN 0.546 nan 8.190 nan 0.000 0.447 23 T N -1.208 113.448 114.554 0.170 0.000 2.900 23 T HA 0.324 4.672 4.350 -0.003 0.000 0.307 23 T C -1.576 173.236 174.700 0.186 0.000 1.065 23 T CA -0.387 61.840 62.100 0.212 0.000 1.105 23 T CB 0.705 69.770 68.868 0.329 0.000 0.979 23 T HN 0.651 nan 8.240 nan 0.000 0.544 24 P HA -0.096 nan 4.420 nan 0.000 0.216 24 P C 1.671 178.933 177.300 -0.064 0.000 1.153 24 P CA 1.199 64.231 63.100 -0.113 0.000 0.858 24 P CB -0.059 31.455 31.700 -0.310 0.000 0.789 25 S N -1.867 113.946 115.700 0.188 0.000 2.406 25 S HA -0.046 4.422 4.470 -0.003 0.000 0.224 25 S C 1.608 176.353 174.600 0.242 0.000 1.030 25 S CA 0.378 58.733 58.200 0.257 0.000 0.958 25 S CB -1.147 62.326 63.200 0.455 0.000 0.811 25 S HN 0.102 nan 8.310 nan 0.000 0.489 26 F N 2.905 122.974 119.950 0.198 0.000 2.126 26 F HA -0.209 4.316 4.527 -0.004 0.000 0.299 26 F C 2.332 178.276 175.800 0.240 0.000 1.096 26 F CA 1.112 59.257 58.000 0.242 0.000 1.255 26 F CB -0.476 38.689 39.000 0.274 0.000 0.997 26 F HN 0.196 nan 8.300 nan 0.000 0.479 27 A N -0.118 122.927 122.820 0.375 0.000 1.851 27 A HA -0.239 4.079 4.320 -0.003 0.000 0.216 27 A C 2.348 179.983 177.584 0.085 0.000 1.195 27 A CA 2.604 54.777 52.037 0.227 0.000 0.622 27 A CB -1.441 17.625 19.000 0.111 0.000 0.831 27 A HN 0.503 nan 8.150 nan 0.000 0.444 28 S N -0.564 115.139 115.700 0.004 0.000 2.395 28 S HA 0.093 4.561 4.470 -0.003 0.000 0.225 28 S C 1.767 176.368 174.600 0.002 0.000 1.027 28 S CA 1.196 59.377 58.200 -0.032 0.000 0.965 28 S CB -0.477 62.661 63.200 -0.103 0.000 0.812 28 S HN 0.389 nan 8.310 nan 0.000 0.482 29 L N -1.997 119.243 121.223 0.029 0.000 2.375 29 L HA 0.287 4.625 4.340 -0.003 0.000 0.215 29 L C 2.144 179.036 176.870 0.037 0.000 1.108 29 L CA 0.641 55.497 54.840 0.028 0.000 0.830 29 L CB -0.086 41.977 42.059 0.007 0.000 0.959 29 L HN 0.460 nan 8.230 nan 0.000 0.457 30 W N -0.963 120.223 121.300 -0.191 0.000 4.168 30 W HA 0.093 4.751 4.660 -0.002 0.000 0.211 30 W C 1.769 178.172 176.519 -0.193 0.000 1.002 30 W CA -0.137 57.064 57.345 -0.240 0.000 1.903 30 W CB 0.117 29.338 29.460 -0.398 0.000 0.828 30 W HN -0.169 nan 8.180 nan 0.000 0.876 31 L N 0.780 122.009 121.223 0.010 0.000 2.027 31 L HA -0.049 4.289 4.340 -0.003 0.000 0.206 31 L C 2.018 178.832 176.870 -0.093 0.000 1.074 31 L CA 2.067 56.947 54.840 0.067 0.000 0.745 31 L CB -1.227 41.094 42.059 0.436 0.000 0.898 31 L HN -0.042 nan 8.230 nan 0.000 0.433 32 V N 0.571 120.445 119.914 -0.068 0.000 2.295 32 V HA -0.180 3.938 4.120 -0.003 0.000 0.246 32 V C -0.015 175.951 176.094 -0.213 0.000 1.049 32 V CA 2.110 64.355 62.300 -0.093 0.000 1.024 32 V CB -1.960 29.829 31.823 -0.056 0.000 0.648 32 V HN 0.369 nan 8.190 nan 0.000 0.447 33 P HA -0.087 nan 4.420 nan 0.000 0.219 33 P C 1.208 178.178 177.300 -0.550 0.000 1.146 33 P CA 1.309 64.085 63.100 -0.541 0.000 0.808 33 P CB -0.054 31.260 31.700 -0.643 0.000 0.779 34 N N -1.505 116.855 118.700 -0.566 0.000 2.250 34 N HA 0.111 4.849 4.740 -0.003 0.000 0.190 34 N C 1.488 176.936 175.510 -0.103 0.000 1.116 34 N CA 0.007 52.763 53.050 -0.490 0.000 0.881 34 N CB 0.108 37.910 38.487 -1.141 0.000 1.006 34 N HN 0.157 nan 8.380 nan 0.000 0.491 35 I N 1.256 121.764 120.570 -0.102 0.000 2.756 35 I HA -0.169 3.999 4.170 -0.003 0.000 0.262 35 I C 1.512 177.545 176.117 -0.140 0.000 1.225 35 I CA 0.781 62.022 61.300 -0.098 0.000 1.472 35 I CB 0.087 38.068 38.000 -0.032 0.000 1.094 35 I HN -0.048 nan 8.210 nan 0.000 0.454 36 N N 1.136 119.804 118.700 -0.053 0.000 2.137 36 N HA -0.282 4.456 4.740 -0.003 0.000 0.190 36 N C 1.484 176.967 175.510 -0.045 0.000 1.017 36 N CA 1.779 54.823 53.050 -0.010 0.000 0.859 36 N CB -0.218 38.252 38.487 -0.028 0.000 1.002 36 N HN 0.437 nan 8.380 nan 0.000 0.428 37 D N -1.050 119.339 120.400 -0.018 0.000 2.144 37 D HA -0.152 4.486 4.640 -0.003 0.000 0.199 37 D C 1.680 177.874 176.300 -0.176 0.000 0.984 37 D CA 0.646 54.673 54.000 0.045 0.000 0.834 37 D CB -0.170 40.815 40.800 0.309 0.000 0.955 37 D HN 0.265 nan 8.370 nan 0.000 0.465 38 F N 0.483 119.942 119.950 -0.819 0.000 2.134 38 F HA -0.163 4.362 4.527 -0.003 0.000 0.299 38 F C 2.197 177.662 175.800 -0.558 0.000 1.097 38 F CA 1.563 58.830 58.000 -1.222 0.000 1.264 38 F CB -0.377 37.546 39.000 -1.795 0.000 1.001 38 F HN 0.111 nan 8.300 nan 0.000 0.479 39 H N -0.483 118.375 119.070 -0.352 0.000 2.457 39 H HA -0.104 4.450 4.556 -0.003 0.000 0.294 39 H C 2.091 177.241 175.328 -0.298 0.000 1.064 39 H CA 1.419 57.280 56.048 -0.312 0.000 1.330 39 H CB -0.464 29.219 29.762 -0.131 0.000 1.395 39 H HN 0.363 nan 8.280 nan 0.000 0.541 40 Q N 1.440 121.146 119.800 -0.157 0.000 2.084 40 Q HA -0.099 4.239 4.340 -0.003 0.000 0.202 40 Q C 2.228 178.072 176.000 -0.260 0.000 0.978 40 Q CA 1.399 57.109 55.803 -0.154 0.000 0.844 40 Q CB 0.060 28.740 28.738 -0.098 0.000 0.898 40 Q HN 0.323 nan 8.270 nan 0.000 0.426 41 R N -1.164 119.074 120.500 -0.437 0.000 2.073 41 R HA -0.002 4.336 4.340 -0.003 0.000 0.229 41 R C 0.327 176.055 176.300 -0.955 0.000 1.120 41 R CA 1.111 56.780 56.100 -0.719 0.000 0.967 41 R CB 0.146 29.880 30.300 -0.943 0.000 0.862 41 R HN 0.331 nan 8.270 nan 0.000 0.436 42 H N -0.343 118.447 119.070 -0.467 0.000 2.429 42 H HA 0.181 4.735 4.556 -0.003 0.000 0.231 42 H C -2.051 173.117 175.328 -0.267 0.000 1.416 42 H CA -1.954 53.841 56.048 -0.421 0.000 1.443 42 H CB 1.281 30.646 29.762 -0.662 0.000 1.591 42 H HN 0.074 nan 8.280 nan 0.000 0.507 43 P HA -0.085 nan 4.420 nan 0.000 0.226 43 P C 0.919 178.199 177.300 -0.034 0.000 1.153 43 P CA 0.775 63.846 63.100 -0.050 0.000 0.777 43 P CB 0.597 32.252 31.700 -0.073 0.000 0.794 44 N N -0.266 118.431 118.700 -0.005 0.000 2.412 44 N HA 0.072 4.810 4.740 -0.003 0.000 0.184 44 N C 0.643 176.177 175.510 0.040 0.000 1.101 44 N CA 0.305 53.357 53.050 0.004 0.000 0.881 44 N CB 0.130 38.621 38.487 0.007 0.000 0.969 44 N HN 0.294 nan 8.380 nan 0.000 0.459 45 I N 1.957 122.588 120.570 0.103 0.000 2.287 45 I HA 0.160 4.328 4.170 -0.003 0.000 0.290 45 I C 0.462 176.740 176.117 0.268 0.000 1.069 45 I CA -0.460 60.947 61.300 0.177 0.000 1.237 45 I CB 0.722 38.873 38.000 0.252 0.000 1.418 45 I HN -0.276 nan 8.210 nan 0.000 0.481 46 R N 4.256 124.836 120.500 0.134 0.000 2.643 46 R HA 0.477 4.815 4.340 -0.003 0.000 0.270 46 R C -0.734 175.651 176.300 0.141 0.000 1.061 46 R CA -0.257 55.907 56.100 0.107 0.000 1.107 46 R CB 1.203 31.518 30.300 0.024 0.000 0.999 46 R HN 0.348 nan 8.270 nan 0.000 0.460 47 V N 2.305 122.302 119.914 0.138 0.000 2.735 47 V HA 0.335 4.453 4.120 -0.003 0.000 0.310 47 V C -0.474 175.621 176.094 0.001 0.000 1.061 47 V CA -0.900 61.422 62.300 0.037 0.000 0.913 47 V CB 1.963 33.796 31.823 0.017 0.000 1.005 47 V HN 0.642 nan 8.190 nan 0.000 0.428 48 K N 3.928 124.298 120.400 -0.050 0.000 2.323 48 K HA 0.688 5.006 4.320 -0.003 0.000 0.259 48 K C -1.365 175.198 176.600 -0.063 0.000 0.947 48 K CA -0.573 55.690 56.287 -0.040 0.000 0.819 48 K CB 1.436 33.914 32.500 -0.036 0.000 1.109 48 K HN 0.671 nan 8.250 nan 0.000 0.429 49 I N 6.645 127.196 120.570 -0.031 0.000 2.328 49 I HA 0.246 4.414 4.170 -0.003 0.000 0.287 49 I C -0.436 175.675 176.117 -0.010 0.000 1.012 49 I CA -0.728 60.562 61.300 -0.018 0.000 1.195 49 I CB 0.910 38.924 38.000 0.024 0.000 1.350 49 I HN 0.447 nan 8.210 nan 0.000 0.464 50 L N 5.504 126.719 121.223 -0.013 0.000 2.352 50 L HA 0.636 4.974 4.340 -0.003 0.000 0.269 50 L C 0.325 177.205 176.870 0.017 0.000 1.034 50 L CA -0.642 54.197 54.840 -0.001 0.000 0.806 50 L CB 1.997 44.055 42.059 -0.001 0.000 1.244 50 L HN 0.551 nan 8.230 nan 0.000 0.447 51 T N -1.528 113.035 114.554 0.015 0.000 2.887 51 T HA 0.866 5.214 4.350 -0.003 0.000 0.288 51 T C -0.290 174.430 174.700 0.034 0.000 1.021 51 T CA -0.691 61.422 62.100 0.021 0.000 1.000 51 T CB 2.203 71.057 68.868 -0.024 0.000 1.034 51 T HN 0.896 nan 8.240 nan 0.000 0.467 52 G N 0.733 109.564 108.800 0.052 0.000 2.601 52 G HA2 0.544 4.502 3.960 -0.003 0.000 0.291 52 G HA3 0.544 4.502 3.960 -0.003 0.000 0.291 52 G C -1.230 173.716 174.900 0.077 0.000 1.456 52 G CA -0.494 44.643 45.100 0.062 0.000 0.804 52 G HN 0.816 nan 8.290 nan 0.000 0.499 53 D N -1.070 119.379 120.400 0.082 0.000 2.567 53 D HA 0.273 4.911 4.640 -0.003 0.000 0.268 53 D C 0.871 177.202 176.300 0.053 0.000 1.448 53 D CA 0.535 54.589 54.000 0.090 0.000 0.811 53 D CB 0.166 41.061 40.800 0.158 0.000 1.192 53 D HN 0.776 nan 8.370 nan 0.000 0.488 54 G N 0.082 108.899 108.800 0.028 0.000 2.583 54 G HA2 0.588 4.546 3.960 -0.003 0.000 0.280 54 G HA3 0.588 4.546 3.960 -0.003 0.000 0.280 54 G C -0.221 174.654 174.900 -0.041 0.000 1.376 54 G CA -0.467 44.634 45.100 0.002 0.000 1.043 54 G HN 0.337 nan 8.290 nan 0.000 0.538 55 A N -0.790 122.000 122.820 -0.050 0.000 2.520 55 A HA 0.467 4.785 4.320 -0.003 0.000 0.245 55 A C 0.775 178.283 177.584 -0.127 0.000 1.072 55 A CA -0.233 51.754 52.037 -0.084 0.000 0.761 55 A CB -0.045 18.920 19.000 -0.058 0.000 1.004 55 A HN 0.706 nan 8.150 nan 0.000 0.499 63 S N -0.455 115.285 115.700 0.068 0.000 2.664 63 S HA 0.330 4.798 4.470 -0.003 0.000 0.304 63 S C -0.422 174.108 174.600 -0.116 0.000 1.099 63 S CA -0.608 57.537 58.200 -0.092 0.000 1.003 63 S CB 1.292 64.329 63.200 -0.273 0.000 1.092 63 S HN 0.523 nan 8.310 nan 0.000 0.525 64 D N 0.193 120.476 120.400 -0.195 0.000 2.346 64 D HA 0.252 4.891 4.640 -0.003 0.000 0.206 64 D C 0.038 176.150 176.300 -0.314 0.000 1.001 64 D CA 0.510 54.389 54.000 -0.201 0.000 0.871 64 D CB 0.404 41.124 40.800 -0.134 0.000 0.943 64 D HN 0.241 nan 8.370 nan 0.000 0.518 65 L N 0.037 121.003 121.223 -0.428 0.000 2.591 65 L HA 0.289 4.627 4.340 -0.003 0.000 0.257 65 L C -1.944 174.639 176.870 -0.478 0.000 0.935 65 L CA -0.558 54.065 54.840 -0.362 0.000 0.873 65 L CB 2.071 44.009 42.059 -0.203 0.000 1.397 65 L HN -0.180 nan 8.230 nan 0.000 0.414 66 H N 2.597 121.601 119.070 -0.111 0.000 2.572 66 H HA 0.731 5.285 4.556 -0.003 0.000 0.359 66 H C -1.064 174.192 175.328 -0.121 0.000 1.134 66 H CA -0.702 55.288 56.048 -0.096 0.000 1.187 66 H CB 2.378 32.092 29.762 -0.080 0.000 1.597 66 H HN 0.312 nan 8.280 nan 0.000 0.524 67 V N 3.857 123.753 119.914 -0.030 0.000 2.448 67 V HA 0.500 4.618 4.120 -0.003 0.000 0.295 67 V C -0.206 175.850 176.094 -0.062 0.000 1.025 67 V CA -0.755 61.454 62.300 -0.151 0.000 0.859 67 V CB 1.179 32.673 31.823 -0.549 0.000 0.988 67 V HN 0.669 nan 8.190 nan 0.000 0.431 68 R N 1.942 122.437 120.500 -0.008 0.000 2.854 68 R HA 0.567 4.904 4.340 -0.003 0.000 0.271 68 R C -1.138 175.160 176.300 -0.002 0.000 0.994 68 R CA -0.582 55.523 56.100 0.009 0.000 0.945 68 R CB 1.934 32.209 30.300 -0.042 0.000 1.194 68 R HN 0.692 nan 8.270 nan 0.000 0.476 69 C N 4.030 123.297 119.300 -0.054 0.000 2.271 69 C HA 0.691 5.149 4.460 -0.003 0.000 0.323 69 C C -0.582 174.417 174.990 0.015 0.000 1.245 69 C CA -0.404 58.476 59.018 -0.231 0.000 1.548 69 C CB -1.142 26.391 27.740 -0.346 0.000 2.214 69 C HN 0.575 nan 8.230 nan 0.000 0.477 70 L N 6.782 128.076 121.223 0.117 0.000 2.333 70 L HA 0.590 4.928 4.340 -0.003 0.000 0.263 70 L C -2.288 174.680 176.870 0.163 0.000 1.014 70 L CA -2.175 52.730 54.840 0.107 0.000 0.820 70 L CB 2.047 43.981 42.059 -0.208 0.000 1.352 70 L HN 0.321 nan 8.230 nan 0.000 0.421 71 P HA 0.051 nan 4.420 nan 0.000 0.266 71 P C -0.641 176.696 177.300 0.061 0.000 1.195 71 P CA -0.005 62.939 63.100 -0.261 0.000 0.768 71 P CB 0.359 31.890 31.700 -0.282 0.000 0.838 72 L N 2.173 123.428 121.223 0.052 0.000 2.499 72 L HA 0.235 4.573 4.340 -0.003 0.000 0.273 72 L C 0.933 177.824 176.870 0.034 0.000 1.195 72 L CA 0.952 55.904 54.840 0.188 0.000 0.882 72 L CB 0.061 42.201 42.059 0.135 0.000 1.133 72 L HN 0.428 nan 8.230 nan 0.000 0.483 73 S N 0.244 115.949 115.700 0.009 0.000 2.550 73 S HA 0.377 4.845 4.470 -0.003 0.000 0.270 73 S C 0.298 174.802 174.600 -0.160 0.000 1.145 73 S CA -0.192 57.834 58.200 -0.291 0.000 0.852 73 S CB 1.799 64.475 63.200 -0.875 0.000 1.119 73 S HN 0.697 nan 8.310 nan 0.000 0.465 74 T N -0.077 114.439 114.554 -0.064 0.000 3.122 74 T HA 0.316 4.664 4.350 -0.003 0.000 0.250 74 T C 0.683 175.406 174.700 0.039 0.000 1.067 74 T CA 0.156 62.279 62.100 0.039 0.000 0.966 74 T CB -0.536 68.374 68.868 0.070 0.000 1.002 74 T HN 0.744 nan 8.240 nan 0.000 0.542 75 H N -0.568 118.306 119.070 -0.327 0.000 2.586 75 H HA 0.208 4.761 4.556 -0.004 0.000 0.273 75 H C -0.391 174.790 175.328 -0.245 0.000 0.997 75 H CA -0.647 55.239 56.048 -0.271 0.000 1.177 75 H CB 0.323 29.927 29.762 -0.264 0.000 1.471 75 H HN 0.351 nan 8.280 nan 0.000 0.538 76 Y N 2.047 122.328 120.300 -0.033 0.000 2.597 76 Y HA -0.074 4.475 4.550 -0.001 0.000 0.336 76 Y C 1.601 177.408 175.900 -0.156 0.000 1.216 76 Y CA 0.007 58.035 58.100 -0.120 0.000 1.463 76 Y CB 0.637 38.966 38.460 -0.219 0.000 1.303 76 Y HN 0.163 nan 8.280 nan 0.000 0.576 77 E N 1.420 121.594 120.200 -0.043 0.000 2.028 77 E HA -0.140 4.208 4.350 -0.003 0.000 0.190 77 E C -0.310 175.896 176.600 -0.657 0.000 0.984 77 E CA 1.398 57.548 56.400 -0.417 0.000 0.800 77 E CB -0.010 29.410 29.700 -0.468 0.000 0.758 77 E HN 0.707 nan 8.360 nan 0.000 0.448 78 Y N -0.255 120.073 120.300 0.047 0.000 2.685 78 Y HA 0.339 4.888 4.550 -0.002 0.000 0.257 78 Y C -0.482 175.438 175.900 0.035 0.000 1.053 78 Y CA -0.455 57.667 58.100 0.037 0.000 1.106 78 Y CB 1.018 39.486 38.460 0.014 0.000 1.193 78 Y HN -0.204 nan 8.280 nan 0.000 0.602 79 S N 1.259 117.042 115.700 0.138 0.000 2.509 79 S HA 0.488 4.956 4.470 -0.003 0.000 0.297 79 S C -0.400 174.356 174.600 0.260 0.000 1.118 79 S CA -0.799 57.478 58.200 0.128 0.000 1.074 79 S CB 1.351 64.500 63.200 -0.086 0.000 1.038 79 S HN 0.275 nan 8.310 nan 0.000 0.498 80 Q N 1.942 121.909 119.800 0.279 0.000 2.341 80 Q HA 0.354 4.692 4.340 -0.003 0.000 0.268 80 Q C -1.061 175.060 176.000 0.201 0.000 1.013 80 Q CA -0.827 55.130 55.803 0.258 0.000 0.798 80 Q CB 1.786 30.675 28.738 0.251 0.000 1.253 80 Q HN 0.514 nan 8.270 nan 0.000 0.457 81 L N 3.462 124.747 121.223 0.103 0.000 2.534 81 L HA -0.074 4.264 4.340 -0.003 0.000 0.271 81 L C 0.263 177.021 176.870 -0.187 0.000 1.178 81 L CA 0.474 55.122 54.840 -0.320 0.000 0.907 81 L CB 0.303 42.200 42.059 -0.270 0.000 1.164 81 L HN 0.739 nan 8.230 nan 0.000 0.482 82 L N 6.381 127.463 121.223 -0.236 0.000 2.121 82 L HA 0.245 4.583 4.340 -0.003 0.000 0.200 82 L C 0.427 177.177 176.870 -0.200 0.000 1.077 82 L CA 1.348 56.089 54.840 -0.165 0.000 0.766 82 L CB 0.214 42.179 42.059 -0.156 0.000 0.931 82 L HN 0.883 nan 8.230 nan 0.000 0.452 83 C N -2.022 117.164 119.300 -0.190 0.000 3.171 83 C HA 0.531 4.989 4.460 -0.003 0.000 0.336 83 C C -0.364 174.611 174.990 -0.025 0.000 1.198 83 C CA -1.338 57.596 59.018 -0.139 0.000 1.319 83 C CB 0.704 28.298 27.740 -0.243 0.000 1.682 83 C HN 0.421 nan 8.230 nan 0.000 0.497 84 E N 0.711 120.920 120.200 0.014 0.000 2.390 84 E HA 0.238 4.586 4.350 -0.003 0.000 0.261 84 E C -0.246 176.435 176.600 0.135 0.000 1.076 84 E CA -0.018 56.424 56.400 0.070 0.000 0.905 84 E CB 0.902 30.679 29.700 0.128 0.000 0.984 84 E HN 0.756 nan 8.360 nan 0.000 0.427 85 E N 1.497 121.774 120.200 0.128 0.000 2.152 85 E HA 0.087 4.435 4.350 -0.003 0.000 0.285 85 E C -1.140 175.468 176.600 0.013 0.000 1.043 85 E CA -0.124 56.391 56.400 0.193 0.000 0.839 85 E CB 0.684 30.532 29.700 0.247 0.000 1.069 85 E HN 0.239 nan 8.360 nan 0.000 0.399 86 T N 5.718 120.298 114.554 0.043 0.000 2.791 86 T HA 0.337 4.685 4.350 -0.003 0.000 0.288 86 T C -0.155 174.503 174.700 -0.069 0.000 0.999 86 T CA -0.556 61.552 62.100 0.013 0.000 0.952 86 T CB 0.405 69.306 68.868 0.055 0.000 0.938 86 T HN 0.394 nan 8.240 nan 0.000 0.444 87 L N 4.100 125.274 121.223 -0.082 0.000 2.312 87 L HA 0.557 4.895 4.340 -0.003 0.000 0.281 87 L C -0.172 176.608 176.870 -0.150 0.000 1.070 87 L CA -0.882 53.855 54.840 -0.172 0.000 0.805 87 L CB 0.859 42.816 42.059 -0.170 0.000 1.174 87 L HN 0.366 nan 8.230 nan 0.000 0.434 88 L N 3.385 124.460 121.223 -0.246 0.000 2.334 88 L HA 0.401 4.739 4.340 -0.003 0.000 0.275 88 L C -0.311 176.457 176.870 -0.171 0.000 1.036 88 L CA -0.945 53.730 54.840 -0.274 0.000 0.807 88 L CB 1.832 43.537 42.059 -0.590 0.000 1.231 88 L HN 0.376 nan 8.230 nan 0.000 0.438 89 L N 4.646 125.879 121.223 0.017 0.000 2.369 89 L HA 0.386 4.724 4.340 -0.003 0.000 0.279 89 L C -0.285 176.646 176.870 0.103 0.000 1.108 89 L CA 0.263 55.105 54.840 0.003 0.000 0.852 89 L CB 0.281 42.413 42.059 0.122 0.000 1.169 89 L HN 0.428 nan 8.230 nan 0.000 0.452 90 I N 2.395 122.980 120.570 0.025 0.000 2.569 90 I HA 0.992 5.160 4.170 -0.003 0.000 0.296 90 I C 0.132 176.261 176.117 0.020 0.000 1.028 90 I CA -0.411 60.905 61.300 0.027 0.000 1.082 90 I CB 1.899 39.886 38.000 -0.021 0.000 1.264 90 I HN 0.612 nan 8.210 nan 0.000 0.429 91 G N 3.071 111.866 108.800 -0.009 0.000 2.798 91 G HA2 0.348 4.306 3.960 -0.003 0.000 0.286 91 G HA3 0.348 4.306 3.960 -0.003 0.000 0.286 91 G C -1.512 173.360 174.900 -0.046 0.000 1.389 91 G CA -0.870 44.197 45.100 -0.056 0.000 0.894 91 G HN 0.690 nan 8.290 nan 0.000 0.488 92 N N -0.948 117.719 118.700 -0.054 0.000 2.444 92 N HA 0.183 4.921 4.740 -0.003 0.000 0.255 92 N C 1.658 177.150 175.510 -0.030 0.000 1.255 92 N CA 0.427 53.460 53.050 -0.028 0.000 0.933 92 N CB 1.489 39.971 38.487 -0.008 0.000 1.143 92 N HN 0.377 nan 8.380 nan 0.000 0.453 93 T N -0.059 114.484 114.554 -0.018 0.000 2.929 93 T HA -0.118 4.230 4.350 -0.003 0.000 0.271 93 T C 0.984 175.677 174.700 -0.011 0.000 1.085 93 T CA 1.407 63.496 62.100 -0.018 0.000 1.125 93 T CB -0.441 68.416 68.868 -0.019 0.000 0.874 93 T HN 0.680 nan 8.240 nan 0.000 0.494 94 N N 0.840 119.539 118.700 -0.003 0.000 2.276 94 N HA 0.078 4.816 4.740 -0.003 0.000 0.212 94 N C -0.142 175.379 175.510 0.019 0.000 1.127 94 N CA -0.202 52.855 53.050 0.011 0.000 0.834 94 N CB -0.414 38.086 38.487 0.022 0.000 1.014 94 N HN 0.314 nan 8.380 nan 0.000 0.491 95 L N 3.059 124.275 121.223 -0.012 0.000 2.410 95 L HA 0.237 4.575 4.340 -0.003 0.000 0.273 95 L C -1.474 175.398 176.870 0.004 0.000 1.144 95 L CA -1.105 53.717 54.840 -0.029 0.000 0.863 95 L CB 0.191 42.154 42.059 -0.159 0.000 1.140 95 L HN 0.127 nan 8.230 nan 0.000 0.463 105 S N 1.283 116.912 115.700 -0.118 0.000 2.419 105 S HA -0.135 4.333 4.470 -0.003 0.000 0.235 105 S C 1.549 176.063 174.600 -0.143 0.000 1.019 105 S CA 2.196 60.299 58.200 -0.160 0.000 0.982 105 S CB -0.921 62.190 63.200 -0.149 0.000 0.789 105 S HN 0.778 nan 8.310 nan 0.000 0.490 106 H N -1.714 117.303 119.070 -0.088 0.000 2.563 106 H HA 0.119 4.673 4.556 -0.003 0.000 0.272 106 H C -0.418 174.614 175.328 -0.493 0.000 1.005 106 H CA 0.247 56.111 56.048 -0.308 0.000 1.171 106 H CB 0.023 29.535 29.762 -0.418 0.000 1.351 106 H HN 0.384 nan 8.280 nan 0.000 0.602 107 Y N 0.486 120.752 120.300 -0.056 0.000 2.429 107 Y HA 0.300 4.848 4.550 -0.003 0.000 0.342 107 Y C -2.161 173.605 175.900 -0.223 0.000 1.004 107 Y CA -3.454 54.602 58.100 -0.074 0.000 1.075 107 Y CB 1.141 39.598 38.460 -0.005 0.000 1.214 107 Y HN -0.069 nan 8.280 nan 0.000 0.455 108 P HA 0.082 nan 4.420 nan 0.000 0.272 108 P C -1.064 176.189 177.300 -0.078 0.000 1.223 108 P CA -0.055 62.973 63.100 -0.120 0.000 0.784 108 P CB 0.503 32.239 31.700 0.060 0.000 0.923 109 F N 1.324 121.062 119.950 -0.353 0.000 2.408 109 F HA 0.382 4.907 4.527 -0.003 0.000 0.344 109 F C 0.818 176.523 175.800 -0.159 0.000 1.112 109 F CA -1.328 56.274 58.000 -0.664 0.000 1.096 109 F CB 0.197 38.199 39.000 -1.663 0.000 1.129 109 F HN 0.098 nan 8.300 nan 0.000 0.486 110 I N 6.439 127.219 120.570 0.349 0.000 2.352 110 I HA 0.207 4.375 4.170 -0.003 0.000 0.290 110 I C -2.085 174.429 176.117 0.663 0.000 1.036 110 I CA -1.796 59.778 61.300 0.458 0.000 1.336 110 I CB 1.045 39.294 38.000 0.415 0.000 1.407 110 I HN 0.298 nan 8.210 nan 0.000 0.497 111 P HA 0.131 nan 4.420 nan 0.000 0.285 111 P C -1.259 176.164 177.300 0.205 0.000 1.259 111 P CA -0.598 62.745 63.100 0.404 0.000 0.794 111 P CB 0.982 32.756 31.700 0.124 0.000 0.940 112 Q N 1.050 120.926 119.800 0.127 0.000 2.347 112 Q HA 0.235 4.573 4.340 -0.003 0.000 0.262 112 Q C 1.146 177.099 176.000 -0.078 0.000 0.980 112 Q CA -0.323 55.465 55.803 -0.024 0.000 0.867 112 Q CB 0.846 29.486 28.738 -0.164 0.000 1.242 112 Q HN 0.513 nan 8.270 nan 0.000 0.453 113 T N -1.151 113.344 114.554 -0.099 0.000 2.915 113 T HA -0.138 4.210 4.350 -0.003 0.000 0.269 113 T C 1.483 176.125 174.700 -0.097 0.000 1.071 113 T CA 1.571 63.610 62.100 -0.101 0.000 1.132 113 T CB -0.310 68.492 68.868 -0.110 0.000 0.878 113 T HN 0.698 nan 8.240 nan 0.000 0.479 114 T N -0.093 114.385 114.554 -0.127 0.000 3.085 114 T HA 0.139 4.487 4.350 -0.003 0.000 0.263 114 T C 1.088 175.734 174.700 -0.090 0.000 1.127 114 T CA 0.047 62.081 62.100 -0.109 0.000 1.103 114 T CB -0.103 68.678 68.868 -0.144 0.000 0.921 114 T HN 0.277 nan 8.240 nan 0.000 0.510 115 R N 1.360 121.792 120.500 -0.114 0.000 2.738 115 R HA 0.241 4.579 4.340 -0.003 0.000 0.280 115 R C -2.378 173.900 176.300 -0.038 0.000 1.456 115 R CA -1.619 54.429 56.100 -0.088 0.000 1.612 115 R CB 0.791 30.967 30.300 -0.206 0.000 1.286 115 R HN 0.273 nan 8.270 nan 0.000 0.660 116 P HA -0.175 nan 4.420 nan 0.000 0.225 116 P C 1.066 178.413 177.300 0.077 0.000 1.148 116 P CA 1.052 64.162 63.100 0.016 0.000 0.779 116 P CB 0.439 32.137 31.700 -0.003 0.000 0.780 117 Q N -0.200 119.648 119.800 0.080 0.000 2.398 117 Q HA 0.014 4.352 4.340 -0.003 0.000 0.204 117 Q C 2.043 178.118 176.000 0.124 0.000 0.932 117 Q CA 0.557 56.428 55.803 0.113 0.000 0.916 117 Q CB -1.082 27.718 28.738 0.103 0.000 1.024 117 Q HN 0.270 nan 8.270 nan 0.000 0.504 118 L N -0.572 120.680 121.223 0.047 0.000 2.046 118 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 118 L C 2.185 179.039 176.870 -0.027 0.000 1.077 118 L CA 1.627 56.428 54.840 -0.064 0.000 0.747 118 L CB -0.448 41.450 42.059 -0.268 0.000 0.896 118 L HN 0.221 nan 8.230 nan 0.000 0.432 119 W N 0.146 121.531 121.300 0.140 0.000 2.381 119 W HA -0.141 4.518 4.660 -0.003 0.000 0.301 119 W C 2.673 179.321 176.519 0.215 0.000 1.205 119 W CA 0.069 57.489 57.345 0.124 0.000 1.285 119 W CB 0.011 29.584 29.460 0.187 0.000 1.133 119 W HN 0.039 nan 8.180 nan 0.000 0.521 120 E N 0.253 120.720 120.200 0.445 0.000 2.070 120 E HA -0.300 4.048 4.350 -0.003 0.000 0.197 120 E C 1.886 178.629 176.600 0.239 0.000 1.004 120 E CA 1.566 58.152 56.400 0.310 0.000 0.805 120 E CB -0.899 28.947 29.700 0.242 0.000 0.744 120 E HN 0.478 nan 8.360 nan 0.000 0.451 121 Q N -0.566 119.360 119.800 0.209 0.000 2.119 121 Q HA -0.143 4.195 4.340 -0.003 0.000 0.201 121 Q C 2.141 178.245 176.000 0.173 0.000 0.972 121 Q CA 0.904 56.803 55.803 0.160 0.000 0.847 121 Q CB -0.176 28.644 28.738 0.137 0.000 0.903 121 Q HN 0.231 nan 8.270 nan 0.000 0.433 122 F N 1.434 121.421 119.950 0.063 0.000 2.134 122 F HA -0.143 4.382 4.527 -0.003 0.000 0.299 122 F C 2.118 177.984 175.800 0.111 0.000 1.097 122 F CA 1.541 59.574 58.000 0.056 0.000 1.264 122 F CB -0.085 38.920 39.000 0.009 0.000 1.001 122 F HN -0.099 nan 8.300 nan 0.000 0.479 123 K N 0.368 120.877 120.400 0.183 0.000 2.362 123 K HA -0.152 4.166 4.320 -0.003 0.000 0.200 123 K C 1.804 178.413 176.600 0.014 0.000 1.046 123 K CA 1.215 57.560 56.287 0.096 0.000 0.952 123 K CB -0.105 32.549 32.500 0.256 0.000 0.753 123 K HN 0.545 nan 8.250 nan 0.000 0.466 124 Q N -0.082 119.733 119.800 0.024 0.000 2.435 124 Q HA -0.005 4.333 4.340 -0.003 0.000 0.207 124 Q C -0.174 175.806 176.000 -0.033 0.000 0.956 124 Q CA 0.670 56.480 55.803 0.011 0.000 0.917 124 Q CB 0.151 28.913 28.738 0.039 0.000 0.997 124 Q HN 0.219 nan 8.270 nan 0.000 0.497 125 E N 1.491 121.632 120.200 -0.099 0.000 2.092 125 E HA 0.271 4.619 4.350 -0.003 0.000 0.271 125 E C -0.801 175.685 176.600 -0.190 0.000 0.919 125 E CA -0.294 56.032 56.400 -0.124 0.000 0.760 125 E CB 0.857 30.487 29.700 -0.118 0.000 1.106 125 E HN 0.142 nan 8.360 nan 0.000 0.408 133 T N 1.163 115.485 114.554 -0.388 0.000 2.702 133 T HA -0.171 4.177 4.350 -0.003 0.000 0.487 133 T C -0.925 173.524 174.700 -0.418 0.000 0.797 133 T CA 0.314 62.222 62.100 -0.320 0.000 2.578 133 T CB -2.533 66.171 68.868 -0.273 0.000 1.695 133 T HN 0.736 nan 8.240 nan 0.000 0.564 134 Y N 1.550 121.794 120.300 -0.093 0.000 2.354 134 Y HA 0.547 5.095 4.550 -0.004 0.000 0.322 134 Y C 1.494 177.398 175.900 0.005 0.000 1.253 134 Y CA -0.676 57.407 58.100 -0.030 0.000 1.272 134 Y CB 0.694 39.163 38.460 0.015 0.000 1.255 134 Y HN 0.699 nan 8.280 nan 0.000 0.500 135 H N 0.650 119.806 119.070 0.144 0.000 2.615 135 H HA 0.044 4.598 4.556 -0.003 0.000 0.363 135 H C 0.753 176.106 175.328 0.041 0.000 1.148 135 H CA 0.477 56.571 56.048 0.077 0.000 1.401 135 H CB 1.390 31.208 29.762 0.094 0.000 1.461 135 H HN 0.810 nan 8.280 nan 0.000 0.588 136 S N 2.749 118.103 115.700 -0.576 0.000 2.660 136 S HA 0.095 4.563 4.470 -0.003 0.000 0.223 136 S C 0.280 174.724 174.600 -0.260 0.000 0.963 136 S CA -0.379 57.614 58.200 -0.345 0.000 0.932 136 S CB -0.266 62.741 63.200 -0.321 0.000 0.775 136 S HN 0.221 nan 8.310 nan 0.000 0.531 137 V N 1.120 120.927 119.914 -0.179 0.000 2.680 137 V HA 0.767 4.885 4.120 -0.003 0.000 0.309 137 V C 0.962 176.723 176.094 -0.555 0.000 1.052 137 V CA -0.158 62.020 62.300 -0.202 0.000 0.908 137 V CB 0.694 32.508 31.823 -0.015 0.000 1.001 137 V HN 0.630 nan 8.190 nan 0.000 0.431 138 G N 3.129 111.526 108.800 -0.672 0.000 2.791 138 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.256 138 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.256 138 G C -1.036 173.347 174.900 -0.863 0.000 1.380 138 G CA 0.319 44.800 45.100 -1.033 0.000 0.904 138 G HN 0.757 nan 8.290 nan 0.000 0.563 139 F N -1.436 118.486 119.950 -0.046 0.000 2.645 139 F HA 0.527 5.052 4.527 -0.004 0.000 0.310 139 F C 1.006 176.680 175.800 -0.211 0.000 1.102 139 F CA -0.698 57.232 58.000 -0.117 0.000 0.952 139 F CB 1.746 40.678 39.000 -0.114 0.000 1.326 139 F HN 0.527 nan 8.300 nan 0.000 0.456 140 E N -0.619 119.490 120.200 -0.152 0.000 2.340 140 E HA 0.037 4.385 4.350 -0.003 0.000 0.194 140 E C -0.367 175.958 176.600 -0.459 0.000 0.996 140 E CA 0.451 56.620 56.400 -0.385 0.000 0.869 140 E CB 0.252 29.624 29.700 -0.546 0.000 0.835 140 E HN 0.330 nan 8.360 nan 0.000 0.493 141 H N -0.820 118.211 119.070 -0.066 0.000 2.469 141 H HA 0.114 4.668 4.556 -0.003 0.000 0.342 141 H C 0.484 175.738 175.328 -0.123 0.000 1.115 141 H CA -0.697 55.304 56.048 -0.079 0.000 1.204 141 H CB 1.037 30.863 29.762 0.107 0.000 1.492 141 H HN -0.042 nan 8.280 nan 0.000 0.499 142 F N 1.245 121.295 119.950 0.166 0.000 2.147 142 F HA -0.299 4.225 4.527 -0.004 0.000 0.301 142 F C 2.465 178.279 175.800 0.023 0.000 1.084 142 F CA 1.674 59.711 58.000 0.062 0.000 1.268 142 F CB -0.801 38.230 39.000 0.050 0.000 1.009 142 F HN 0.672 nan 8.300 nan 0.000 0.486 143 Y N -1.230 119.176 120.300 0.176 0.000 2.421 143 Y HA -0.006 4.542 4.550 -0.004 0.000 0.292 143 Y C 1.741 177.608 175.900 -0.055 0.000 1.136 143 Y CA 0.892 59.026 58.100 0.056 0.000 1.255 143 Y CB -1.023 37.467 38.460 0.050 0.000 0.991 143 Y HN 0.067 nan 8.280 nan 0.000 0.552 144 L N 0.511 121.277 121.223 -0.761 0.000 2.095 144 L HA 0.028 4.366 4.340 -0.003 0.000 0.204 144 L C 2.921 179.220 176.870 -0.951 0.000 1.080 144 L CA 0.815 55.072 54.840 -0.971 0.000 0.759 144 L CB -0.792 40.607 42.059 -1.101 0.000 0.914 144 L HN 0.383 nan 8.230 nan 0.000 0.439 145 A N -0.618 121.886 122.820 -0.527 0.000 1.908 145 A HA -0.304 4.014 4.320 -0.003 0.000 0.218 145 A C 2.497 180.020 177.584 -0.101 0.000 1.181 145 A CA 2.001 53.938 52.037 -0.166 0.000 0.627 145 A CB -1.345 17.726 19.000 0.119 0.000 0.818 145 A HN 0.570 nan 8.150 nan 0.000 0.445 146 C N -0.762 118.498 119.300 -0.067 0.000 2.413 146 C HA -0.117 4.341 4.460 -0.003 0.000 0.276 146 C C 2.693 177.647 174.990 -0.060 0.000 1.236 146 C CA 1.822 60.823 59.018 -0.028 0.000 1.735 146 C CB -0.968 26.782 27.740 0.016 0.000 2.031 146 C HN 0.722 nan 8.230 nan 0.000 0.474 147 E N 1.020 121.149 120.200 -0.119 0.000 2.077 147 E HA -0.071 4.277 4.350 -0.003 0.000 0.193 147 E C 2.143 178.683 176.600 -0.101 0.000 0.989 147 E CA 1.977 58.316 56.400 -0.102 0.000 0.800 147 E CB -0.522 29.093 29.700 -0.142 0.000 0.746 147 E HN 0.637 nan 8.360 nan 0.000 0.452 148 A N 0.081 122.800 122.820 -0.169 0.000 1.940 148 A HA -0.170 4.148 4.320 -0.003 0.000 0.219 148 A C 2.522 180.089 177.584 -0.029 0.000 1.176 148 A CA 1.745 53.742 52.037 -0.068 0.000 0.631 148 A CB -0.823 18.197 19.000 0.033 0.000 0.814 148 A HN 0.204 nan 8.150 nan 0.000 0.446 149 V N 0.324 120.229 119.914 -0.015 0.000 2.295 149 V HA -0.195 3.923 4.120 -0.003 0.000 0.246 149 V C 1.706 177.797 176.094 -0.004 0.000 1.049 149 V CA 1.517 63.818 62.300 0.002 0.000 1.024 149 V CB -0.806 31.022 31.823 0.009 0.000 0.648 149 V HN 0.519 nan 8.190 nan 0.000 0.447 153 K N 0.402 120.788 120.400 -0.022 0.000 2.400 153 K HA 0.242 4.560 4.320 -0.003 0.000 0.194 153 K C 0.862 177.418 176.600 -0.073 0.000 1.033 153 K CA 0.706 56.907 56.287 -0.143 0.000 1.021 153 K CB 1.029 33.265 32.500 -0.440 0.000 0.808 153 K HN 0.255 nan 8.250 nan 0.000 0.505 154 G N 0.473 109.296 108.800 0.039 0.000 2.332 154 G HA2 0.065 4.023 3.960 -0.003 0.000 0.265 154 G HA3 0.065 4.023 3.960 -0.003 0.000 0.265 154 G C -1.824 173.139 174.900 0.106 0.000 1.329 154 G CA -1.067 44.103 45.100 0.117 0.000 0.949 154 G HN -0.022 nan 8.290 nan 0.000 0.476 155 L N 0.401 121.721 121.223 0.161 0.000 2.334 155 L HA 0.851 5.189 4.340 -0.003 0.000 0.272 155 L C 0.576 177.635 176.870 0.315 0.000 1.020 155 L CA -0.688 54.256 54.840 0.173 0.000 0.812 155 L CB 1.740 43.913 42.059 0.189 0.000 1.264 155 L HN 1.131 nan 8.230 nan 0.000 0.439 156 A N 2.385 125.377 122.820 0.286 0.000 2.479 156 A HA 0.856 5.174 4.320 -0.003 0.000 0.296 156 A C -1.243 176.376 177.584 0.057 0.000 1.121 156 A CA -0.586 51.637 52.037 0.309 0.000 0.743 156 A CB 1.623 20.732 19.000 0.182 0.000 1.323 156 A HN 0.617 nan 8.150 nan 0.000 0.415 157 L N 1.213 122.334 121.223 -0.170 0.000 2.287 157 L HA 0.584 4.922 4.340 -0.003 0.000 0.287 157 L C -1.023 175.757 176.870 -0.150 0.000 1.022 157 L CA -0.209 54.431 54.840 -0.334 0.000 0.814 157 L CB 1.168 42.839 42.059 -0.647 0.000 1.217 157 L HN 0.550 nan 8.230 nan 0.000 0.420 158 L N 4.474 125.538 121.223 -0.266 0.000 2.401 158 L HA 0.557 4.895 4.340 -0.003 0.000 0.266 158 L C -2.429 174.087 176.870 -0.590 0.000 0.991 158 L CA -2.191 52.366 54.840 -0.471 0.000 0.818 158 L CB 2.518 44.387 42.059 -0.317 0.000 1.321 158 L HN 0.277 nan 8.230 nan 0.000 0.413 159 P HA -0.030 nan 4.420 nan 0.000 0.264 159 P C -0.238 176.684 177.300 -0.630 0.000 1.183 159 P CA -0.078 62.581 63.100 -0.736 0.000 0.763 159 P CB 0.486 31.550 31.700 -1.061 0.000 0.807 160 D N 4.055 124.227 120.400 -0.380 0.000 2.116 160 D HA -0.206 4.432 4.640 -0.003 0.000 0.193 160 D C 0.901 177.086 176.300 -0.192 0.000 0.998 160 D CA 1.440 55.293 54.000 -0.244 0.000 0.836 160 D CB -1.400 39.331 40.800 -0.115 0.000 0.951 160 D HN 0.456 nan 8.370 nan 0.000 0.449 164 Q N -0.671 119.128 119.800 -0.002 0.000 2.002 164 Q HA -0.206 4.132 4.340 -0.003 0.000 0.204 164 Q C 1.742 177.786 176.000 0.074 0.000 0.988 164 Q CA 2.418 58.252 55.803 0.052 0.000 0.843 164 Q CB -0.254 28.559 28.738 0.126 0.000 0.908 164 Q HN 0.671 nan 8.270 nan 0.000 0.420 165 F N 0.652 120.587 119.950 -0.024 0.000 2.206 165 F HA -0.073 4.452 4.527 -0.004 0.000 0.298 165 F C 2.411 178.192 175.800 -0.032 0.000 1.090 165 F CA 1.441 59.419 58.000 -0.036 0.000 1.323 165 F CB -0.279 38.683 39.000 -0.064 0.000 1.028 165 F HN 0.039 nan 8.300 nan 0.000 0.492 166 S N 0.741 116.450 115.700 0.014 0.000 2.383 166 S HA -0.206 4.262 4.470 -0.003 0.000 0.229 166 S C 2.156 176.681 174.600 -0.124 0.000 1.030 166 S CA 1.638 59.802 58.200 -0.059 0.000 1.002 166 S CB -0.512 62.685 63.200 -0.005 0.000 0.829 166 S HN 0.380 nan 8.310 nan 0.000 0.467 167 I N 0.693 121.200 120.570 -0.105 0.000 2.142 167 I HA -0.177 3.991 4.170 -0.003 0.000 0.240 167 I C 2.305 178.330 176.117 -0.153 0.000 1.078 167 I CA 0.850 62.092 61.300 -0.096 0.000 1.343 167 I CB -0.336 37.633 38.000 -0.052 0.000 1.046 167 I HN 0.247 nan 8.210 nan 0.000 0.405 168 L N 1.813 122.897 121.223 -0.232 0.000 2.042 168 L HA -0.213 4.125 4.340 -0.003 0.000 0.210 168 L C 2.600 179.265 176.870 -0.342 0.000 1.076 168 L CA 1.882 56.551 54.840 -0.284 0.000 0.749 168 L CB -0.600 41.248 42.059 -0.352 0.000 0.893 168 L HN 0.256 nan 8.230 nan 0.000 0.432 169 R N -0.991 119.216 120.500 -0.489 0.000 2.313 169 R HA 0.263 4.601 4.340 -0.003 0.000 0.199 169 R C 1.187 177.376 176.300 -0.185 0.000 0.958 169 R CA 0.696 56.576 56.100 -0.366 0.000 1.047 169 R CB -0.399 29.634 30.300 -0.445 0.000 0.955 169 R HN 0.346 nan 8.270 nan 0.000 0.481 170 G N 1.069 109.776 108.800 -0.154 0.000 2.132 170 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.234 170 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.234 170 G C -0.022 174.841 174.900 -0.063 0.000 0.989 170 G CA 0.256 45.303 45.100 -0.089 0.000 0.676 170 G HN 0.385 nan 8.290 nan 0.000 0.522 171 D N -0.072 120.287 120.400 -0.068 0.000 2.149 171 D HA 0.139 4.777 4.640 -0.003 0.000 0.201 171 D C 1.753 178.035 176.300 -0.030 0.000 0.972 171 D CA 1.686 55.663 54.000 -0.038 0.000 0.835 171 D CB 0.221 41.004 40.800 -0.028 0.000 0.966 171 D HN 0.932 nan 8.370 nan 0.000 0.476 172 I N -2.672 117.876 120.570 -0.037 0.000 3.195 172 I HA 0.461 4.629 4.170 -0.003 0.000 0.313 172 I C -1.516 174.587 176.117 -0.023 0.000 1.237 172 I CA -1.164 60.120 61.300 -0.027 0.000 0.963 172 I CB 2.236 40.221 38.000 -0.026 0.000 1.278 172 I HN -0.233 nan 8.210 nan 0.000 0.460 173 Q N 1.226 121.022 119.800 -0.008 0.000 2.456 173 Q HA 0.441 4.779 4.340 -0.003 0.000 0.283 173 Q C -1.664 174.379 176.000 0.072 0.000 1.084 173 Q CA -0.856 54.957 55.803 0.017 0.000 0.801 173 Q CB 2.233 30.971 28.738 0.000 0.000 1.434 173 Q HN 0.838 nan 8.270 nan 0.000 0.419 174 H N 2.906 121.956 119.070 -0.033 0.000 2.668 174 H HA 0.265 4.819 4.556 -0.003 0.000 0.303 174 H C -0.557 174.765 175.328 -0.010 0.000 1.074 174 H CA -0.873 55.162 56.048 -0.022 0.000 1.406 174 H CB 0.780 30.533 29.762 -0.016 0.000 1.442 174 H HN 0.478 nan 8.280 nan 0.000 0.482 175 I N 5.163 125.783 120.570 0.084 0.000 2.352 175 I HA 0.059 4.227 4.170 -0.003 0.000 0.290 175 I C 1.518 177.555 176.117 -0.132 0.000 1.036 175 I CA 0.525 61.805 61.300 -0.034 0.000 1.336 175 I CB 0.307 38.321 38.000 0.023 0.000 1.407 175 I HN 1.099 nan 8.210 nan 0.000 0.497 176 G N 6.270 114.973 108.800 -0.163 0.000 2.166 176 G HA2 -0.384 3.574 3.960 -0.003 0.000 0.260 176 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.260 176 G C 0.868 175.662 174.900 -0.176 0.000 0.986 176 G CA 0.735 45.766 45.100 -0.116 0.000 0.683 176 G HN 0.840 nan 8.290 nan 0.000 0.527 177 N N -2.070 116.350 118.700 -0.467 0.000 2.708 177 N HA -0.186 4.552 4.740 -0.003 0.000 0.251 177 N C 0.418 175.928 175.510 -0.001 0.000 1.123 177 N CA 1.470 54.279 53.050 -0.402 0.000 0.739 177 N CB -1.308 37.101 38.487 -0.130 0.000 1.113 177 N HN 0.810 nan 8.380 nan 0.000 0.561 178 L N 0.078 121.366 121.223 0.108 0.000 2.380 178 L HA 0.259 4.597 4.340 -0.003 0.000 0.273 178 L C 0.948 178.095 176.870 0.462 0.000 1.138 178 L CA 0.194 55.211 54.840 0.295 0.000 0.832 178 L CB 0.768 43.058 42.059 0.386 0.000 1.124 178 L HN 0.237 nan 8.230 nan 0.000 0.454 179 K N 3.009 123.617 120.400 0.346 0.000 2.499 179 K HA 0.823 5.141 4.320 -0.003 0.000 0.277 179 K C -1.760 174.997 176.600 0.261 0.000 1.025 179 K CA -1.073 55.372 56.287 0.264 0.000 0.900 179 K CB 2.179 34.776 32.500 0.161 0.000 1.494 179 K HN 0.279 nan 8.250 nan 0.000 0.442 180 L N 0.940 122.277 121.223 0.191 0.000 2.516 180 L HA 0.303 4.641 4.340 -0.003 0.000 0.267 180 L C -1.438 175.521 176.870 0.148 0.000 0.957 180 L CA -0.327 54.627 54.840 0.189 0.000 0.860 180 L CB 1.941 44.142 42.059 0.237 0.000 1.265 180 L HN 0.848 nan 8.230 nan 0.000 0.403 181 H N 3.131 122.250 119.070 0.082 0.000 2.944 181 H HA 0.211 4.766 4.556 -0.003 0.000 0.278 181 H C 0.554 175.948 175.328 0.109 0.000 1.083 181 H CA 0.805 56.904 56.048 0.084 0.000 1.479 181 H CB 1.285 31.087 29.762 0.066 0.000 1.486 181 H HN 0.868 nan 8.280 nan 0.000 0.493 182 S N 2.807 118.446 115.700 -0.101 0.000 2.496 182 S HA 0.063 4.531 4.470 -0.003 0.000 0.224 182 S C 1.626 176.324 174.600 0.163 0.000 0.996 182 S CA 0.420 58.675 58.200 0.092 0.000 0.927 182 S CB 0.240 63.521 63.200 0.135 0.000 0.774 182 S HN 0.916 nan 8.310 nan 0.000 0.524 183 G N -0.339 108.423 108.800 -0.064 0.000 2.175 183 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.244 183 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.244 183 G C -0.089 174.756 174.900 -0.091 0.000 0.982 183 G CA 0.237 45.332 45.100 -0.008 0.000 0.641 183 G HN 0.584 nan 8.290 nan 0.000 0.527 184 Y N 0.173 120.429 120.300 -0.073 0.000 2.488 184 Y HA 0.619 5.168 4.550 -0.002 0.000 0.325 184 Y C 1.043 176.924 175.900 -0.033 0.000 1.204 184 Y CA -0.046 58.041 58.100 -0.022 0.000 1.229 184 Y CB 1.913 40.347 38.460 -0.043 0.000 1.274 184 Y HN 0.345 nan 8.280 nan 0.000 0.493 185 G N -0.315 108.573 108.800 0.147 0.000 2.672 185 G HA2 0.493 4.451 3.960 -0.003 0.000 0.292 185 G HA3 0.493 4.451 3.960 -0.003 0.000 0.292 185 G C -2.380 172.381 174.900 -0.231 0.000 1.375 185 G CA -0.750 44.338 45.100 -0.020 0.000 0.890 185 G HN 0.436 nan 8.290 nan 0.000 0.476 186 Y N 0.258 120.490 120.300 -0.114 0.000 2.341 186 Y HA 0.493 5.041 4.550 -0.003 0.000 0.340 186 Y C -0.458 175.256 175.900 -0.311 0.000 0.997 186 Y CA -0.069 57.977 58.100 -0.090 0.000 1.149 186 Y CB 1.277 39.704 38.460 -0.055 0.000 1.171 186 Y HN 0.392 nan 8.280 nan 0.000 0.494 187 Y N 1.526 121.816 120.300 -0.016 0.000 2.393 187 Y HA 0.557 5.105 4.550 -0.004 0.000 0.341 187 Y C -0.392 175.460 175.900 -0.080 0.000 0.988 187 Y CA -1.200 56.873 58.100 -0.046 0.000 1.078 187 Y CB 1.490 39.884 38.460 -0.111 0.000 1.203 187 Y HN 0.204 nan 8.280 nan 0.000 0.453 188 V N 4.370 124.323 119.914 0.064 0.000 2.427 188 V HA 0.431 4.549 4.120 -0.003 0.000 0.286 188 V C -0.561 175.509 176.094 -0.040 0.000 1.034 188 V CA -0.767 61.488 62.300 -0.075 0.000 0.893 188 V CB 1.459 33.104 31.823 -0.297 0.000 0.982 188 V HN 0.508 nan 8.190 nan 0.000 0.452 189 V N 6.554 126.449 119.914 -0.032 0.000 2.444 189 V HA 0.500 4.618 4.120 -0.003 0.000 0.294 189 V C -0.230 175.860 176.094 -0.007 0.000 1.022 189 V CA -0.419 61.884 62.300 0.005 0.000 0.850 189 V CB 1.732 33.564 31.823 0.015 0.000 0.992 189 V HN 0.657 nan 8.190 nan 0.000 0.426 190 I N 7.496 128.034 120.570 -0.052 0.000 2.339 190 I HA 0.396 4.564 4.170 -0.003 0.000 0.290 190 I C -1.966 174.061 176.117 -0.150 0.000 0.994 190 I CA -1.865 59.367 61.300 -0.115 0.000 1.191 190 I CB 2.164 40.102 38.000 -0.104 0.000 1.343 190 I HN 0.441 nan 8.210 nan 0.000 0.458 191 P HA 0.077 nan 4.420 nan 0.000 0.272 191 P C -0.107 176.937 177.300 -0.427 0.000 1.230 191 P CA -0.256 62.628 63.100 -0.360 0.000 0.788 191 P CB 0.409 31.728 31.700 -0.636 0.000 0.949 192 N N 0.663 119.215 118.700 -0.246 0.000 2.520 192 N HA -0.160 4.578 4.740 -0.003 0.000 0.185 192 N C 0.899 176.366 175.510 -0.071 0.000 1.068 192 N CA 0.984 53.944 53.050 -0.149 0.000 0.911 192 N CB -1.231 37.203 38.487 -0.089 0.000 0.961 192 N HN 0.495 nan 8.380 nan 0.000 0.446 193 F N -2.352 117.579 119.950 -0.031 0.000 2.727 193 F HA 0.530 5.055 4.527 -0.003 0.000 0.302 193 F C 1.127 176.917 175.800 -0.017 0.000 1.097 193 F CA -0.637 57.349 58.000 -0.022 0.000 1.330 193 F CB 0.317 39.306 39.000 -0.018 0.000 1.084 193 F HN -0.138 nan 8.300 nan 0.000 0.578 194 R N 0.636 120.916 120.500 -0.367 0.000 2.577 194 R HA 0.269 4.607 4.340 -0.003 0.000 0.344 194 R C 1.367 177.597 176.300 -0.116 0.000 1.037 194 R CA -0.063 55.902 56.100 -0.226 0.000 1.102 194 R CB -0.044 30.041 30.300 -0.358 0.000 1.313 194 R HN 0.294 nan 8.270 nan 0.000 0.561 195 L N 0.781 121.953 121.223 -0.085 0.000 2.275 195 L HA -0.026 4.312 4.340 -0.003 0.000 0.215 195 L C 1.645 178.511 176.870 -0.006 0.000 1.119 195 L CA 1.954 56.768 54.840 -0.044 0.000 0.790 195 L CB -0.774 41.261 42.059 -0.040 0.000 0.919 195 L HN 0.164 nan 8.230 nan 0.000 0.443 196 T N -5.926 108.629 114.554 0.002 0.000 3.084 196 T HA 0.107 4.455 4.350 -0.003 0.000 0.270 196 T C 0.810 175.522 174.700 0.020 0.000 1.008 196 T CA -0.087 62.023 62.100 0.017 0.000 0.900 196 T CB -0.019 68.861 68.868 0.020 0.000 1.084 196 T HN 0.064 nan 8.240 nan 0.000 0.538 197 S N 1.477 117.185 115.700 0.014 0.000 2.455 197 S HA 0.282 4.750 4.470 -0.003 0.000 0.278 197 S C 1.492 176.108 174.600 0.028 0.000 1.216 197 S CA -0.712 57.501 58.200 0.020 0.000 1.055 197 S CB 0.768 63.974 63.200 0.010 0.000 0.939 197 S HN 0.536 nan 8.310 nan 0.000 0.494 198 R N 4.489 125.006 120.500 0.027 0.000 2.094 198 R HA -0.160 4.178 4.340 -0.003 0.000 0.239 198 R C 2.221 178.540 176.300 0.031 0.000 1.137 198 R CA 2.255 58.370 56.100 0.025 0.000 0.943 198 R CB -0.344 29.965 30.300 0.014 0.000 0.850 198 R HN 0.879 nan 8.270 nan 0.000 0.433 199 K N -0.325 120.096 120.400 0.035 0.000 2.097 199 K HA -0.085 4.233 4.320 -0.003 0.000 0.206 199 K C 1.892 178.555 176.600 0.105 0.000 1.049 199 K CA 1.714 58.041 56.287 0.067 0.000 0.933 199 K CB -0.358 32.179 32.500 0.061 0.000 0.717 199 K HN 0.070 nan 8.250 nan 0.000 0.442 200 V N 2.040 121.993 119.914 0.064 0.000 2.307 200 V HA -0.220 3.898 4.120 -0.003 0.000 0.245 200 V C 2.766 178.958 176.094 0.163 0.000 1.045 200 V CA 1.987 64.331 62.300 0.074 0.000 1.024 200 V CB -0.708 31.114 31.823 -0.001 0.000 0.651 200 V HN 0.550 nan 8.190 nan 0.000 0.449 201 A N -0.261 122.637 122.820 0.131 0.000 1.902 201 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 201 A C 2.220 179.912 177.584 0.180 0.000 1.181 201 A CA 1.710 53.839 52.037 0.154 0.000 0.623 201 A CB -0.541 18.515 19.000 0.094 0.000 0.818 201 A HN 0.497 nan 8.150 nan 0.000 0.443 202 L N -2.277 119.039 121.223 0.154 0.000 2.046 202 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 202 L C 2.501 179.618 176.870 0.412 0.000 1.077 202 L CA 1.644 56.589 54.840 0.175 0.000 0.747 202 L CB -0.542 41.454 42.059 -0.105 0.000 0.896 202 L HN 0.496 nan 8.230 nan 0.000 0.432 203 F N -0.041 120.038 119.950 0.215 0.000 2.146 203 F HA -0.235 4.290 4.527 -0.003 0.000 0.298 203 F C 2.649 178.605 175.800 0.259 0.000 1.096 203 F CA 1.729 59.754 58.000 0.042 0.000 1.275 203 F CB -0.350 38.484 39.000 -0.277 0.000 1.008 203 F HN 0.089 nan 8.300 nan 0.000 0.480 204 H N -0.717 118.467 119.070 0.189 0.000 2.353 204 H HA -0.171 4.383 4.556 -0.004 0.000 0.300 204 H C 1.730 177.083 175.328 0.042 0.000 1.090 204 H CA 1.385 57.482 56.048 0.082 0.000 1.327 204 H CB -0.048 29.766 29.762 0.088 0.000 1.383 204 H HN 0.175 nan 8.280 nan 0.000 0.508 205 D N 0.074 120.545 120.400 0.118 0.000 2.123 205 D HA -0.188 4.450 4.640 -0.003 0.000 0.196 205 D C 1.847 178.208 176.300 0.102 0.000 0.992 205 D CA 1.007 55.033 54.000 0.042 0.000 0.833 205 D CB -0.691 40.177 40.800 0.114 0.000 0.954 205 D HN 0.543 nan 8.370 nan 0.000 0.455 206 W N 1.587 122.900 121.300 0.021 0.000 2.355 206 W HA -0.121 4.537 4.660 -0.003 0.000 0.309 206 W C 2.068 178.545 176.519 -0.070 0.000 1.206 206 W CA 1.140 58.497 57.345 0.020 0.000 1.284 206 W CB -0.549 28.994 29.460 0.139 0.000 1.145 206 W HN -0.083 nan 8.180 nan 0.000 0.502 207 L N 0.723 121.784 121.223 -0.270 0.000 2.013 207 L HA -0.289 4.049 4.340 -0.003 0.000 0.212 207 L C 2.512 179.152 176.870 -0.384 0.000 1.073 207 L CA 2.029 56.600 54.840 -0.449 0.000 0.753 207 L CB -0.918 41.020 42.059 -0.203 0.000 0.890 207 L HN -0.037 nan 8.230 nan 0.000 0.432 208 K N -0.290 119.972 120.400 -0.231 0.000 2.057 208 K HA -0.178 4.140 4.320 -0.003 0.000 0.207 208 K C 1.775 178.242 176.600 -0.221 0.000 1.049 208 K CA 1.571 57.728 56.287 -0.217 0.000 0.931 208 K CB -0.185 32.190 32.500 -0.208 0.000 0.714 208 K HN 0.220 nan 8.250 nan 0.000 0.440 209 D N 0.584 120.863 120.400 -0.202 0.000 2.123 209 D HA -0.140 4.498 4.640 -0.003 0.000 0.196 209 D C 1.714 177.878 176.300 -0.226 0.000 0.992 209 D CA 1.167 55.067 54.000 -0.167 0.000 0.833 209 D CB 0.096 40.839 40.800 -0.095 0.000 0.954 209 D HN 0.049 nan 8.370 nan 0.000 0.455 210 K N -0.244 119.929 120.400 -0.378 0.000 2.186 210 K HA 0.137 4.455 4.320 -0.003 0.000 0.202 210 K C 2.053 178.467 176.600 -0.310 0.000 1.052 210 K CA 0.306 56.401 56.287 -0.320 0.000 0.965 210 K CB 0.248 32.508 32.500 -0.400 0.000 0.746 210 K HN 0.243 nan 8.250 nan 0.000 0.457 211 L N 0.105 121.064 121.223 -0.441 0.000 2.749 211 L HA 0.117 4.455 4.340 -0.003 0.000 0.242 211 L C 0.674 177.320 176.870 -0.372 0.000 1.103 211 L CA 0.065 54.581 54.840 -0.540 0.000 0.906 211 L CB 0.573 42.104 42.059 -0.879 0.000 1.228 211 L HN -0.069 nan 8.230 nan 0.000 0.517 212 T N 0.000 114.390 114.554 -0.273 0.000 3.816 212 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 212 T CA 0.000 61.986 62.100 -0.190 0.000 1.349 212 T CB 0.000 68.773 68.868 -0.158 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658