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 2a58_1_A DATA FIRST_RESID 13 DATA SEQUENCE LKGPELRILI VHARYNLQAI EPLVKGAVET MIEKHDVKLE NIDIESVPGS DATA SEQUENCE WELPQGIRAS IARNTYDAVI GIGVLIKGST MHFEYISEAV VHGLMRVGLD DATA SEQUENCE SGVPVILGLL TVLNEEQALY RAGLNGGHNH GNDWGSAAVE MGLKAL 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.968 176.870 0.164 0.000 1.165 13 L CA 0.000 54.919 54.840 0.131 0.000 0.813 13 L CB 0.000 42.184 42.059 0.208 0.000 0.961 14 K N 2.074 122.537 120.400 0.105 0.000 2.378 14 K HA 0.762 5.082 4.320 0.000 0.000 0.252 14 K C 0.011 176.663 176.600 0.087 0.000 0.931 14 K CA -0.773 55.572 56.287 0.096 0.000 0.794 14 K CB 2.946 35.473 32.500 0.045 0.000 1.181 14 K HN 0.671 nan 8.250 nan 0.000 0.425 15 G N 2.833 111.689 108.800 0.093 0.000 4.713 15 G HA2 0.282 4.242 3.960 0.000 0.000 0.318 15 G HA3 0.282 4.242 3.960 0.000 0.000 0.318 15 G C -2.152 172.781 174.900 0.055 0.000 1.435 15 G CA -1.120 44.019 45.100 0.064 0.000 0.965 15 G HN 0.259 nan 8.290 nan 0.000 0.542 16 P HA -0.055 nan 4.420 nan 0.000 0.220 16 P C 1.336 178.654 177.300 0.031 0.000 1.148 16 P CA 1.079 64.201 63.100 0.036 0.000 0.803 16 P CB 0.516 32.233 31.700 0.027 0.000 0.782 17 E N -1.291 118.926 120.200 0.028 0.000 2.447 17 E HA 0.091 4.442 4.350 0.000 0.000 0.195 17 E C 0.357 176.972 176.600 0.026 0.000 1.028 17 E CA -0.248 56.166 56.400 0.022 0.000 0.876 17 E CB -0.064 29.646 29.700 0.016 0.000 0.885 17 E HN 0.245 nan 8.360 nan 0.000 0.500 18 L N 2.086 123.329 121.223 0.034 0.000 2.490 18 L HA 0.090 4.430 4.340 0.000 0.000 0.274 18 L C 0.510 177.413 176.870 0.055 0.000 1.201 18 L CA 0.393 55.258 54.840 0.042 0.000 0.869 18 L CB 0.321 42.405 42.059 0.042 0.000 1.123 18 L HN -0.064 nan 8.230 nan 0.000 0.484 19 R N 4.631 125.174 120.500 0.072 0.000 2.343 19 R HA 0.619 4.959 4.340 0.000 0.000 0.320 19 R C -0.882 175.541 176.300 0.206 0.000 0.956 19 R CA -0.588 55.583 56.100 0.118 0.000 0.836 19 R CB 1.593 31.931 30.300 0.064 0.000 1.151 19 R HN 0.532 nan 8.270 nan 0.000 0.450 20 I N 3.781 124.468 120.570 0.195 0.000 2.509 20 I HA 0.304 4.474 4.170 0.000 0.000 0.293 20 I C -0.857 175.274 176.117 0.023 0.000 1.020 20 I CA -1.184 60.188 61.300 0.120 0.000 1.088 20 I CB 2.109 40.140 38.000 0.052 0.000 1.267 20 I HN 0.274 nan 8.210 nan 0.000 0.430 21 L N 7.559 128.639 121.223 -0.239 0.000 2.317 21 L HA 0.638 4.978 4.340 0.000 0.000 0.281 21 L C -1.052 175.677 176.870 -0.236 0.000 1.024 21 L CA -0.096 54.455 54.840 -0.481 0.000 0.810 21 L CB 1.336 42.681 42.059 -1.191 0.000 1.240 21 L HN 0.404 nan 8.230 nan 0.000 0.427 22 I N 5.791 126.273 120.570 -0.147 0.000 2.468 22 I HA 0.362 4.532 4.170 0.000 0.000 0.284 22 I C -1.083 175.014 176.117 -0.032 0.000 1.038 22 I CA -0.690 60.580 61.300 -0.051 0.000 1.083 22 I CB 1.871 39.891 38.000 0.032 0.000 1.223 22 I HN 0.262 nan 8.210 nan 0.000 0.443 23 V N 5.928 125.807 119.914 -0.058 0.000 2.398 23 V HA 0.432 4.552 4.120 0.000 0.000 0.286 23 V C -0.546 175.544 176.094 -0.007 0.000 1.026 23 V CA -0.566 61.688 62.300 -0.078 0.000 0.868 23 V CB 1.335 33.092 31.823 -0.111 0.000 0.982 23 V HN 0.818 nan 8.190 nan 0.000 0.443 24 H N 2.549 121.610 119.070 -0.014 0.000 2.821 24 H HA 0.903 5.459 4.556 0.000 0.000 0.373 24 H C -0.238 175.109 175.328 0.031 0.000 1.165 24 H CA -0.303 55.751 56.048 0.010 0.000 1.154 24 H CB 1.543 31.323 29.762 0.029 0.000 1.765 24 H HN 0.758 nan 8.280 nan 0.000 0.549 25 A N 1.826 124.753 122.820 0.179 0.000 2.259 25 A HA 0.419 4.739 4.320 0.000 0.000 0.278 25 A C 0.903 178.645 177.584 0.263 0.000 1.107 25 A CA -0.689 51.449 52.037 0.169 0.000 0.828 25 A CB 0.475 19.603 19.000 0.213 0.000 1.111 25 A HN 0.904 nan 8.150 nan 0.000 0.498 26 R N -1.723 118.884 120.500 0.178 0.000 2.335 26 R HA 0.137 4.477 4.340 0.000 0.000 0.210 26 R C -0.791 175.512 176.300 0.006 0.000 0.892 26 R CA 0.002 56.153 56.100 0.084 0.000 1.048 26 R CB 0.113 30.386 30.300 -0.045 0.000 1.067 26 R HN 0.715 nan 8.270 nan 0.000 0.524 27 Y N 1.896 122.255 120.300 0.098 0.000 2.411 27 Y HA 0.051 4.601 4.550 0.000 0.000 0.333 27 Y C 0.749 176.699 175.900 0.082 0.000 1.186 27 Y CA -0.113 58.038 58.100 0.084 0.000 1.381 27 Y CB 0.448 38.961 38.460 0.088 0.000 1.273 27 Y HN 0.102 nan 8.280 nan 0.000 0.546 28 N N 1.988 120.806 118.700 0.196 0.000 2.746 28 N HA -0.221 4.519 4.740 0.000 0.000 0.250 28 N C 0.506 176.073 175.510 0.094 0.000 1.055 28 N CA 0.221 53.352 53.050 0.135 0.000 0.699 28 N CB -0.861 37.715 38.487 0.148 0.000 0.919 28 N HN 0.629 nan 8.380 nan 0.000 0.548 29 L N 1.028 122.289 121.223 0.064 0.000 2.265 29 L HA -0.160 4.180 4.340 0.000 0.000 0.215 29 L C 2.441 179.324 176.870 0.021 0.000 1.117 29 L CA 1.805 56.666 54.840 0.036 0.000 0.782 29 L CB -0.050 42.020 42.059 0.018 0.000 0.914 29 L HN 0.341 nan 8.230 nan 0.000 0.441 30 Q N -1.519 118.300 119.800 0.031 0.000 2.167 30 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 30 Q C 2.151 178.164 176.000 0.022 0.000 0.970 30 Q CA 1.458 57.275 55.803 0.023 0.000 0.855 30 Q CB -0.289 28.466 28.738 0.028 0.000 0.911 30 Q HN 0.593 nan 8.270 nan 0.000 0.438 31 A N 0.596 123.439 122.820 0.038 0.000 1.997 31 A HA 0.065 4.385 4.320 0.000 0.000 0.212 31 A C 2.001 179.608 177.584 0.038 0.000 1.178 31 A CA 0.143 52.204 52.037 0.041 0.000 0.698 31 A CB -0.157 18.881 19.000 0.063 0.000 0.842 31 A HN 0.205 nan 8.150 nan 0.000 0.458 32 I N -0.088 120.506 120.570 0.040 0.000 2.252 32 I HA -0.234 3.936 4.170 0.000 0.000 0.245 32 I C 2.447 178.532 176.117 -0.053 0.000 1.102 32 I CA 1.358 62.669 61.300 0.019 0.000 1.385 32 I CB -0.357 37.659 38.000 0.027 0.000 1.064 32 I HN 0.431 nan 8.210 nan 0.000 0.414 33 E N 0.747 120.907 120.200 -0.065 0.000 2.038 33 E HA -0.223 4.127 4.350 0.000 0.000 0.195 33 E C -0.462 176.103 176.600 -0.058 0.000 1.000 33 E CA 1.491 57.840 56.400 -0.084 0.000 0.803 33 E CB -1.194 28.473 29.700 -0.056 0.000 0.750 33 E HN 0.425 nan 8.360 nan 0.000 0.448 34 P HA -0.173 nan 4.420 nan 0.000 0.216 34 P C 1.338 178.604 177.300 -0.057 0.000 1.153 34 P CA 0.929 64.000 63.100 -0.047 0.000 0.858 34 P CB 0.061 31.734 31.700 -0.044 0.000 0.789 35 L N -0.880 120.323 121.223 -0.034 0.000 1.989 35 L HA -0.144 4.196 4.340 0.000 0.000 0.211 35 L C 2.435 179.321 176.870 0.027 0.000 1.071 35 L CA 1.793 56.629 54.840 -0.007 0.000 0.749 35 L CB -1.571 40.565 42.059 0.130 0.000 0.890 35 L HN -0.137 nan 8.230 nan 0.000 0.431 36 V N -0.878 119.043 119.914 0.011 0.000 2.295 36 V HA -0.301 3.819 4.120 0.000 0.000 0.246 36 V C 2.590 178.682 176.094 -0.003 0.000 1.049 36 V CA 1.577 63.879 62.300 0.004 0.000 1.024 36 V CB -0.541 31.227 31.823 -0.092 0.000 0.648 36 V HN 0.322 nan 8.190 nan 0.000 0.447 37 K N 0.927 121.310 120.400 -0.028 0.000 2.001 37 K HA -0.164 4.156 4.320 0.000 0.000 0.214 37 K C 2.153 178.739 176.600 -0.025 0.000 1.050 37 K CA 1.865 58.137 56.287 -0.025 0.000 0.934 37 K CB -1.335 31.144 32.500 -0.035 0.000 0.718 37 K HN 0.479 nan 8.250 nan 0.000 0.443 38 G N -0.220 108.550 108.800 -0.050 0.000 2.442 38 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 38 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 38 G C 1.584 176.460 174.900 -0.040 0.000 1.141 38 G CA 1.227 46.284 45.100 -0.071 0.000 0.763 38 G HN 0.426 nan 8.290 nan 0.000 0.554 39 A N 0.117 122.932 122.820 -0.007 0.000 1.858 39 A HA 0.070 4.390 4.320 0.000 0.000 0.216 39 A C 2.637 180.246 177.584 0.042 0.000 1.190 39 A CA 1.959 54.022 52.037 0.044 0.000 0.617 39 A CB -0.779 18.290 19.000 0.116 0.000 0.827 39 A HN 0.260 nan 8.150 nan 0.000 0.443 40 V N -0.195 119.740 119.914 0.036 0.000 2.237 40 V HA -0.282 3.838 4.120 0.000 0.000 0.245 40 V C 2.522 178.636 176.094 0.035 0.000 1.046 40 V CA 2.513 64.835 62.300 0.036 0.000 1.007 40 V CB -0.949 30.891 31.823 0.029 0.000 0.638 40 V HN 0.655 nan 8.190 nan 0.000 0.445 41 E N 0.260 120.472 120.200 0.020 0.000 2.068 41 E HA -0.250 4.100 4.350 0.000 0.000 0.207 41 E C 2.296 178.918 176.600 0.036 0.000 1.032 41 E CA 2.445 58.856 56.400 0.018 0.000 0.839 41 E CB -0.576 29.123 29.700 -0.001 0.000 0.758 41 E HN 0.625 nan 8.360 nan 0.000 0.457 42 T N 0.204 114.784 114.554 0.043 0.000 2.720 42 T HA -0.197 4.153 4.350 0.000 0.000 0.268 42 T C 1.868 176.675 174.700 0.178 0.000 1.037 42 T CA 1.726 63.879 62.100 0.088 0.000 1.144 42 T CB -0.216 68.701 68.868 0.082 0.000 0.864 42 T HN 0.177 nan 8.240 nan 0.000 0.444 43 M N 0.236 119.920 119.600 0.140 0.000 2.086 43 M HA -0.047 4.433 4.480 0.000 0.000 0.261 43 M C 2.209 178.597 176.300 0.147 0.000 1.067 43 M CA 1.414 56.811 55.300 0.161 0.000 1.116 43 M CB -0.494 32.148 32.600 0.071 0.000 1.348 43 M HN 0.176 nan 8.290 nan 0.000 0.407 44 I N 0.625 121.247 120.570 0.087 0.000 2.090 44 I HA -0.252 3.918 4.170 0.000 0.000 0.236 44 I C 2.064 178.208 176.117 0.046 0.000 1.064 44 I CA 1.928 63.264 61.300 0.060 0.000 1.324 44 I CB -1.473 36.550 38.000 0.039 0.000 1.044 44 I HN 0.378 nan 8.210 nan 0.000 0.399 45 E N 0.355 120.575 120.200 0.034 0.000 2.338 45 E HA -0.150 4.200 4.350 0.000 0.000 0.197 45 E C 1.732 178.315 176.600 -0.029 0.000 1.007 45 E CA 0.666 57.069 56.400 0.005 0.000 0.849 45 E CB 0.157 29.858 29.700 0.001 0.000 0.774 45 E HN 0.379 nan 8.360 nan 0.000 0.506 46 K N -0.525 119.851 120.400 -0.040 0.000 2.435 46 K HA 0.120 4.440 4.320 0.000 0.000 0.199 46 K C 0.573 176.899 176.600 -0.456 0.000 1.153 46 K CA 0.537 56.686 56.287 -0.231 0.000 0.974 46 K CB 0.602 32.933 32.500 -0.282 0.000 0.997 46 K HN 0.176 nan 8.250 nan 0.000 0.547 47 H N 0.519 119.596 119.070 0.011 0.000 2.785 47 H HA 0.160 4.716 4.556 0.000 0.000 0.268 47 H C -0.834 174.503 175.328 0.014 0.000 1.153 47 H CA -0.397 55.659 56.048 0.014 0.000 1.111 47 H CB 0.561 30.334 29.762 0.019 0.000 1.633 47 H HN -0.003 nan 8.280 nan 0.000 0.576 48 D N 0.254 120.699 120.400 0.074 0.000 2.772 48 D HA -0.149 4.491 4.640 0.000 0.000 0.233 48 D C -0.463 175.876 176.300 0.065 0.000 1.143 48 D CA 0.426 54.457 54.000 0.053 0.000 0.700 48 D CB -1.651 39.170 40.800 0.035 0.000 1.076 48 D HN 0.183 nan 8.370 nan 0.000 0.430 49 V N 0.188 120.151 119.914 0.081 0.000 2.583 49 V HA 0.088 4.208 4.120 0.000 0.000 0.287 49 V C 1.114 177.239 176.094 0.052 0.000 1.051 49 V CA -0.223 62.117 62.300 0.068 0.000 1.010 49 V CB 1.441 33.307 31.823 0.072 0.000 0.988 49 V HN -0.014 nan 8.190 nan 0.000 0.478 50 K N 3.775 124.202 120.400 0.044 0.000 2.297 50 K HA 0.282 4.602 4.320 0.000 0.000 0.286 50 K C 1.008 177.632 176.600 0.040 0.000 1.053 50 K CA -0.332 55.977 56.287 0.037 0.000 0.940 50 K CB 1.136 33.655 32.500 0.031 0.000 1.019 50 K HN 0.569 nan 8.250 nan 0.000 0.475 51 L N 2.865 124.110 121.223 0.035 0.000 2.089 51 L HA -0.308 4.032 4.340 0.000 0.000 0.213 51 L C 1.294 178.188 176.870 0.039 0.000 1.079 51 L CA 1.816 56.678 54.840 0.036 0.000 0.758 51 L CB 0.016 42.092 42.059 0.029 0.000 0.891 51 L HN 0.684 nan 8.230 nan 0.000 0.433 52 E N -0.598 119.624 120.200 0.035 0.000 2.268 52 E HA -0.162 4.188 4.350 0.000 0.000 0.195 52 E C 1.106 177.733 176.600 0.046 0.000 0.995 52 E CA 1.027 57.448 56.400 0.036 0.000 0.836 52 E CB -0.314 29.402 29.700 0.027 0.000 0.763 52 E HN 0.593 nan 8.360 nan 0.000 0.491 53 N N 0.334 119.064 118.700 0.050 0.000 2.322 53 N HA 0.175 4.915 4.740 0.000 0.000 0.216 53 N C -0.691 174.874 175.510 0.091 0.000 1.144 53 N CA -0.050 53.038 53.050 0.064 0.000 0.830 53 N CB 0.362 38.881 38.487 0.053 0.000 1.034 53 N HN 0.077 nan 8.380 nan 0.000 0.484 54 I N 0.764 121.386 120.570 0.085 0.000 2.448 54 I HA 0.198 4.368 4.170 0.000 0.000 0.281 54 I C -1.071 175.098 176.117 0.087 0.000 1.027 54 I CA -0.815 60.536 61.300 0.085 0.000 1.111 54 I CB 1.400 39.436 38.000 0.060 0.000 1.236 54 I HN -0.123 nan 8.210 nan 0.000 0.452 55 D N 7.295 127.761 120.400 0.109 0.000 2.210 55 D HA 0.532 5.172 4.640 0.000 0.000 0.249 55 D C -0.186 176.132 176.300 0.031 0.000 1.062 55 D CA 0.095 54.151 54.000 0.093 0.000 0.891 55 D CB 2.183 43.088 40.800 0.175 0.000 1.186 55 D HN 0.302 nan 8.370 nan 0.000 0.432 56 I N 2.603 123.199 120.570 0.042 0.000 2.466 56 I HA 0.130 4.300 4.170 0.000 0.000 0.279 56 I C 0.143 176.276 176.117 0.027 0.000 1.033 56 I CA -0.700 60.631 61.300 0.051 0.000 1.123 56 I CB 1.040 39.098 38.000 0.097 0.000 1.237 56 I HN 0.058 nan 8.210 nan 0.000 0.460 57 E N 4.169 124.350 120.200 -0.032 0.000 2.254 57 E HA 0.677 5.027 4.350 0.000 0.000 0.258 57 E C -0.358 176.106 176.600 -0.227 0.000 1.033 57 E CA -0.559 55.791 56.400 -0.083 0.000 0.893 57 E CB 2.157 31.809 29.700 -0.079 0.000 1.204 57 E HN 0.534 nan 8.360 nan 0.000 0.425 58 S N -1.206 114.337 115.700 -0.261 0.000 2.579 58 S HA 0.680 5.150 4.470 0.000 0.000 0.272 58 S C -0.650 173.825 174.600 -0.209 0.000 1.141 58 S CA -0.668 57.265 58.200 -0.446 0.000 0.843 58 S CB 1.227 64.097 63.200 -0.549 0.000 1.122 58 S HN 0.470 nan 8.310 nan 0.000 0.468 59 V N -1.729 118.087 119.914 -0.162 0.000 3.130 59 V HA 0.704 4.824 4.120 0.000 0.000 0.310 59 V C -2.552 173.551 176.094 0.015 0.000 1.158 59 V CA -2.329 59.944 62.300 -0.045 0.000 1.029 59 V CB 0.812 32.626 31.823 -0.015 0.000 1.057 59 V HN 0.623 nan 8.190 nan 0.000 0.436 60 P HA 0.117 nan 4.420 nan 0.000 0.213 60 P C 0.622 178.108 177.300 0.310 0.000 1.170 60 P CA 2.224 65.403 63.100 0.132 0.000 0.902 60 P CB -0.004 31.799 31.700 0.173 0.000 0.789 61 G N -3.103 105.908 108.800 0.353 0.000 2.766 61 G HA2 0.328 4.288 3.960 0.000 0.000 0.288 61 G HA3 0.328 4.288 3.960 0.000 0.000 0.288 61 G C 0.576 175.612 174.900 0.226 0.000 1.408 61 G CA -0.108 45.231 45.100 0.399 0.000 0.852 61 G HN -0.173 nan 8.290 nan 0.000 0.487 62 S N -0.612 115.196 115.700 0.179 0.000 2.400 62 S HA -0.139 4.331 4.470 0.000 0.000 0.232 62 S C 1.586 176.251 174.600 0.107 0.000 1.025 62 S CA 1.467 59.733 58.200 0.110 0.000 0.993 62 S CB -0.288 62.961 63.200 0.082 0.000 0.808 62 S HN 0.586 nan 8.310 nan 0.000 0.478 63 W N 2.354 123.657 121.300 0.004 0.000 2.342 63 W HA -0.144 4.516 4.660 0.000 0.000 0.297 63 W C 0.898 177.419 176.519 0.003 0.000 1.213 63 W CA 1.388 58.731 57.345 -0.003 0.000 1.251 63 W CB -0.157 29.309 29.460 0.011 0.000 1.136 63 W HN 0.298 nan 8.180 nan 0.000 0.526 64 E N 0.511 120.742 120.200 0.052 0.000 2.502 64 E HA -0.098 4.252 4.350 0.000 0.000 0.194 64 E C 1.814 178.353 176.600 -0.102 0.000 1.062 64 E CA 0.162 56.538 56.400 -0.040 0.000 0.867 64 E CB -0.507 29.239 29.700 0.078 0.000 0.888 64 E HN 0.064 nan 8.360 nan 0.000 0.510 65 L N 0.924 122.083 121.223 -0.106 0.000 1.989 65 L HA -0.125 4.215 4.340 0.000 0.000 0.211 65 L C -0.785 175.995 176.870 -0.150 0.000 1.071 65 L CA 1.998 56.772 54.840 -0.110 0.000 0.749 65 L CB -1.420 40.580 42.059 -0.097 0.000 0.890 65 L HN 0.129 nan 8.230 nan 0.000 0.431 66 P HA -0.182 nan 4.420 nan 0.000 0.215 66 P C 1.629 178.832 177.300 -0.161 0.000 1.157 66 P CA 1.385 64.367 63.100 -0.196 0.000 0.868 66 P CB -0.035 31.510 31.700 -0.259 0.000 0.788 67 Q N -1.106 118.588 119.800 -0.177 0.000 2.123 67 Q HA -0.047 4.294 4.340 0.000 0.000 0.199 67 Q C 2.399 178.352 176.000 -0.079 0.000 0.966 67 Q CA 1.538 57.272 55.803 -0.115 0.000 0.845 67 Q CB -0.992 27.685 28.738 -0.103 0.000 0.907 67 Q HN 0.274 nan 8.270 nan 0.000 0.439 68 G N 1.462 110.213 108.800 -0.082 0.000 2.440 68 G HA2 -0.231 3.730 3.960 0.000 0.000 0.218 68 G HA3 -0.231 3.730 3.960 0.000 0.000 0.218 68 G C 1.461 176.320 174.900 -0.069 0.000 1.154 68 G CA 0.599 45.660 45.100 -0.065 0.000 0.767 68 G HN 0.209 nan 8.290 nan 0.000 0.552 69 I N -0.043 120.474 120.570 -0.088 0.000 2.202 69 I HA -0.110 4.061 4.170 0.000 0.000 0.242 69 I C 2.826 178.907 176.117 -0.060 0.000 1.091 69 I CA 1.108 62.352 61.300 -0.092 0.000 1.368 69 I CB -0.281 37.654 38.000 -0.109 0.000 1.058 69 I HN 0.119 nan 8.210 nan 0.000 0.410 70 R N 1.320 121.785 120.500 -0.058 0.000 2.091 70 R HA -0.210 4.130 4.340 0.000 0.000 0.238 70 R C 2.335 178.627 176.300 -0.013 0.000 1.136 70 R CA 1.715 57.793 56.100 -0.037 0.000 0.959 70 R CB -0.230 30.042 30.300 -0.048 0.000 0.856 70 R HN 0.371 nan 8.270 nan 0.000 0.437 71 A N 0.141 122.952 122.820 -0.015 0.000 1.858 71 A HA -0.133 4.187 4.320 0.000 0.000 0.216 71 A C 2.229 179.829 177.584 0.027 0.000 1.190 71 A CA 1.916 53.954 52.037 0.002 0.000 0.617 71 A CB -0.681 18.316 19.000 -0.004 0.000 0.827 71 A HN 0.437 nan 8.150 nan 0.000 0.443 72 S N 0.050 115.769 115.700 0.031 0.000 2.370 72 S HA -0.125 4.345 4.470 0.000 0.000 0.226 72 S C 1.766 176.477 174.600 0.186 0.000 1.033 72 S CA 1.392 59.650 58.200 0.097 0.000 1.011 72 S CB -0.394 62.832 63.200 0.044 0.000 0.852 72 S HN 0.455 nan 8.310 nan 0.000 0.457 73 I N 1.889 122.536 120.570 0.128 0.000 2.335 73 I HA -0.153 4.017 4.170 0.000 0.000 0.251 73 I C 2.525 178.697 176.117 0.093 0.000 1.129 73 I CA 1.025 62.417 61.300 0.154 0.000 1.402 73 I CB -1.671 36.372 38.000 0.072 0.000 1.069 73 I HN 0.239 nan 8.210 nan 0.000 0.424 74 A N 0.610 123.464 122.820 0.057 0.000 1.930 74 A HA -0.100 4.220 4.320 0.000 0.000 0.215 74 A C 2.407 180.005 177.584 0.023 0.000 1.176 74 A CA 0.647 52.702 52.037 0.029 0.000 0.632 74 A CB -0.164 18.846 19.000 0.017 0.000 0.819 74 A HN 0.234 nan 8.150 nan 0.000 0.445 75 R N 0.552 121.076 120.500 0.039 0.000 2.082 75 R HA 0.024 4.364 4.340 0.000 0.000 0.218 75 R C 0.148 176.438 176.300 -0.018 0.000 1.171 75 R CA 0.850 56.962 56.100 0.020 0.000 0.914 75 R CB -1.059 29.267 30.300 0.043 0.000 0.806 75 R HN 0.501 nan 8.270 nan 0.000 0.453 76 N N 0.537 119.213 118.700 -0.040 0.000 2.476 76 N HA 0.150 4.890 4.740 0.000 0.000 0.287 76 N C -0.398 174.914 175.510 -0.330 0.000 1.262 76 N CA -0.031 52.883 53.050 -0.227 0.000 0.980 76 N CB 0.492 38.743 38.487 -0.393 0.000 1.163 76 N HN 0.009 nan 8.380 nan 0.000 0.592 77 T N 0.730 114.992 114.554 -0.487 0.000 2.797 77 T HA 0.532 4.882 4.350 0.000 0.000 0.279 77 T C -1.005 173.376 174.700 -0.532 0.000 0.991 77 T CA -0.268 61.623 62.100 -0.348 0.000 0.979 77 T CB 0.186 68.947 68.868 -0.178 0.000 0.943 77 T HN 0.235 nan 8.240 nan 0.000 0.444 78 Y N 0.320 120.615 120.300 -0.008 0.000 2.576 78 Y HA 0.386 4.936 4.550 0.000 0.000 0.346 78 Y C 1.099 176.994 175.900 -0.009 0.000 1.018 78 Y CA -1.193 56.903 58.100 -0.007 0.000 1.050 78 Y CB 1.494 39.948 38.460 -0.009 0.000 1.280 78 Y HN 0.572 nan 8.280 nan 0.000 0.474 79 D N 0.662 121.160 120.400 0.164 0.000 2.327 79 D HA 0.321 4.961 4.640 0.000 0.000 0.205 79 D C 0.041 176.381 176.300 0.066 0.000 0.989 79 D CA 0.753 54.803 54.000 0.083 0.000 0.873 79 D CB 0.729 41.563 40.800 0.056 0.000 0.955 79 D HN 0.479 nan 8.370 nan 0.000 0.515 80 A N 0.420 123.286 122.820 0.076 0.000 2.608 80 A HA 0.529 4.849 4.320 0.000 0.000 0.292 80 A C -1.617 175.953 177.584 -0.023 0.000 1.066 80 A CA -0.614 51.435 52.037 0.019 0.000 0.676 80 A CB 2.064 21.066 19.000 0.005 0.000 1.277 80 A HN -0.033 nan 8.150 nan 0.000 0.413 81 V N 1.289 121.163 119.914 -0.066 0.000 2.971 81 V HA 0.823 4.943 4.120 0.000 0.000 0.309 81 V C -1.631 174.399 176.094 -0.107 0.000 1.130 81 V CA -0.759 61.464 62.300 -0.129 0.000 0.964 81 V CB 1.766 33.484 31.823 -0.176 0.000 1.029 81 V HN 0.827 nan 8.190 nan 0.000 0.427 82 I N 5.218 125.725 120.570 -0.106 0.000 2.418 82 I HA 0.609 4.779 4.170 0.000 0.000 0.287 82 I C 0.619 176.662 176.117 -0.124 0.000 1.008 82 I CA -0.588 60.648 61.300 -0.105 0.000 1.104 82 I CB 1.878 39.861 38.000 -0.029 0.000 1.264 82 I HN 0.810 nan 8.210 nan 0.000 0.438 83 G N 7.518 116.208 108.800 -0.183 0.000 2.329 83 G HA2 0.695 4.656 3.960 0.000 0.000 0.309 83 G HA3 0.695 4.656 3.960 0.000 0.000 0.309 83 G C -0.611 174.168 174.900 -0.201 0.000 1.110 83 G CA -0.317 44.685 45.100 -0.163 0.000 0.923 83 G HN 0.491 nan 8.290 nan 0.000 0.430 84 I N 1.932 122.453 120.570 -0.082 0.000 2.433 84 I HA 0.747 4.917 4.170 0.000 0.000 0.292 84 I C 0.480 176.625 176.117 0.046 0.000 1.001 84 I CA -0.598 60.677 61.300 -0.041 0.000 1.119 84 I CB 2.372 40.434 38.000 0.103 0.000 1.289 84 I HN 0.647 nan 8.210 nan 0.000 0.438 85 G N 4.036 112.859 108.800 0.038 0.000 2.547 85 G HA2 0.505 4.465 3.960 0.000 0.000 0.291 85 G HA3 0.505 4.465 3.960 0.000 0.000 0.291 85 G C -2.014 172.945 174.900 0.099 0.000 1.471 85 G CA -0.538 44.617 45.100 0.092 0.000 0.798 85 G HN 0.529 nan 8.290 nan 0.000 0.504 86 V N 0.266 120.259 119.914 0.132 0.000 2.577 86 V HA 0.857 4.977 4.120 0.000 0.000 0.303 86 V C -1.137 175.047 176.094 0.150 0.000 1.042 86 V CA -0.878 61.504 62.300 0.137 0.000 0.872 86 V CB 1.207 33.113 31.823 0.139 0.000 0.998 86 V HN 0.731 nan 8.190 nan 0.000 0.423 87 L N 6.858 128.189 121.223 0.179 0.000 2.322 87 L HA 0.653 4.993 4.340 0.000 0.000 0.281 87 L C -0.524 176.569 176.870 0.371 0.000 1.014 87 L CA -0.514 54.482 54.840 0.260 0.000 0.815 87 L CB 1.926 44.108 42.059 0.205 0.000 1.247 87 L HN 0.580 nan 8.230 nan 0.000 0.421 88 I N 3.398 124.120 120.570 0.254 0.000 2.433 88 I HA 0.304 4.474 4.170 0.000 0.000 0.292 88 I C 0.060 176.037 176.117 -0.233 0.000 1.001 88 I CA -1.054 60.247 61.300 0.002 0.000 1.119 88 I CB 1.793 39.795 38.000 0.004 0.000 1.289 88 I HN 0.444 nan 8.210 nan 0.000 0.438 89 K N 3.981 123.869 120.400 -0.853 0.000 2.511 89 K HA 0.165 4.485 4.320 0.000 0.000 0.280 89 K C 0.069 176.496 176.600 -0.288 0.000 1.008 89 K CA 0.294 56.038 56.287 -0.905 0.000 1.050 89 K CB 0.693 32.669 32.500 -0.872 0.000 0.889 89 K HN 0.900 nan 8.250 nan 0.000 0.484 90 G N 1.358 110.094 108.800 -0.108 0.000 3.119 90 G HA2 0.202 4.162 3.960 0.000 0.000 0.206 90 G HA3 0.202 4.162 3.960 0.000 0.000 0.206 90 G C 0.522 175.407 174.900 -0.025 0.000 1.313 90 G CA -0.386 44.693 45.100 -0.035 0.000 1.010 90 G HN 0.519 nan 8.290 nan 0.000 0.578 91 S N -0.721 114.975 115.700 -0.006 0.000 2.436 91 S HA 0.059 4.529 4.470 0.000 0.000 0.228 91 S C 1.552 176.162 174.600 0.015 0.000 1.014 91 S CA 1.226 59.424 58.200 -0.004 0.000 0.950 91 S CB -0.241 62.956 63.200 -0.006 0.000 0.784 91 S HN 0.951 nan 8.310 nan 0.000 0.504 92 T N -0.908 113.670 114.554 0.040 0.000 2.892 92 T HA 0.397 4.747 4.350 0.000 0.000 0.280 92 T C 0.903 175.656 174.700 0.088 0.000 1.004 92 T CA -0.709 61.429 62.100 0.065 0.000 0.950 92 T CB 0.438 69.352 68.868 0.076 0.000 1.309 92 T HN -0.136 nan 8.240 nan 0.000 0.592 93 M N 0.045 119.706 119.600 0.101 0.000 2.561 93 M HA 0.094 4.575 4.480 0.000 0.000 0.238 93 M C 1.725 178.048 176.300 0.037 0.000 1.131 93 M CA 0.604 55.920 55.300 0.025 0.000 1.046 93 M CB -1.724 30.910 32.600 0.057 0.000 1.532 93 M HN 0.918 nan 8.290 nan 0.000 0.497 94 H N 0.806 119.917 119.070 0.069 0.000 2.289 94 H HA -0.274 4.282 4.556 0.000 0.000 0.294 94 H C 1.752 177.115 175.328 0.058 0.000 1.095 94 H CA 2.792 58.888 56.048 0.080 0.000 1.256 94 H CB -0.390 29.402 29.762 0.051 0.000 1.359 94 H HN 0.310 nan 8.280 nan 0.000 0.487 95 F N 1.452 121.374 119.950 -0.046 0.000 2.063 95 F HA -0.263 4.264 4.527 0.000 0.000 0.298 95 F C 2.187 177.881 175.800 -0.177 0.000 1.109 95 F CA 2.295 60.231 58.000 -0.106 0.000 1.212 95 F CB -0.452 38.523 39.000 -0.041 0.000 0.973 95 F HN 0.279 nan 8.300 nan 0.000 0.480 96 E N -0.582 119.460 120.200 -0.263 0.000 2.058 96 E HA -0.229 4.121 4.350 0.000 0.000 0.194 96 E C 2.033 178.355 176.600 -0.462 0.000 0.997 96 E CA 2.179 58.305 56.400 -0.457 0.000 0.801 96 E CB -0.687 28.732 29.700 -0.469 0.000 0.746 96 E HN 0.563 nan 8.360 nan 0.000 0.450 97 Y N -0.024 120.184 120.300 -0.154 0.000 2.263 97 Y HA -0.108 4.442 4.550 0.000 0.000 0.292 97 Y C 2.056 177.866 175.900 -0.149 0.000 1.130 97 Y CA 0.392 58.413 58.100 -0.131 0.000 1.179 97 Y CB -0.345 38.059 38.460 -0.092 0.000 0.998 97 Y HN 0.063 nan 8.280 nan 0.000 0.532 98 I N -0.859 119.632 120.570 -0.133 0.000 2.252 98 I HA -0.229 3.942 4.170 0.000 0.000 0.245 98 I C 2.304 178.358 176.117 -0.105 0.000 1.102 98 I CA 1.118 62.363 61.300 -0.092 0.000 1.385 98 I CB -1.623 36.195 38.000 -0.304 0.000 1.064 98 I HN 0.089 nan 8.210 nan 0.000 0.414 99 S N 0.437 115.959 115.700 -0.297 0.000 2.353 99 S HA -0.264 4.207 4.470 0.000 0.000 0.222 99 S C 1.978 176.475 174.600 -0.171 0.000 1.035 99 S CA 1.786 59.793 58.200 -0.322 0.000 1.025 99 S CB -0.304 62.520 63.200 -0.628 0.000 0.902 99 S HN 0.526 nan 8.310 nan 0.000 0.440 100 E N 1.012 121.131 120.200 -0.135 0.000 2.051 100 E HA -0.149 4.201 4.350 0.000 0.000 0.192 100 E C 2.150 178.752 176.600 0.002 0.000 0.991 100 E CA 1.036 57.408 56.400 -0.047 0.000 0.799 100 E CB -0.266 29.426 29.700 -0.014 0.000 0.748 100 E HN 0.468 nan 8.360 nan 0.000 0.449 101 A N 0.480 123.314 122.820 0.023 0.000 1.898 101 A HA -0.121 4.199 4.320 0.000 0.000 0.216 101 A C 2.407 179.977 177.584 -0.023 0.000 1.181 101 A CA 1.438 53.495 52.037 0.033 0.000 0.620 101 A CB -0.641 18.461 19.000 0.171 0.000 0.819 101 A HN 0.231 nan 8.150 nan 0.000 0.442 102 V N -0.372 119.513 119.914 -0.049 0.000 2.307 102 V HA -0.215 3.905 4.120 0.000 0.000 0.245 102 V C 2.582 178.623 176.094 -0.089 0.000 1.045 102 V CA 1.945 64.177 62.300 -0.114 0.000 1.024 102 V CB -0.737 31.033 31.823 -0.088 0.000 0.651 102 V HN 0.367 nan 8.190 nan 0.000 0.449 103 V N 0.049 119.926 119.914 -0.061 0.000 2.295 103 V HA -0.292 3.828 4.120 0.000 0.000 0.246 103 V C 2.502 178.577 176.094 -0.033 0.000 1.049 103 V CA 2.396 64.661 62.300 -0.059 0.000 1.024 103 V CB -0.966 30.827 31.823 -0.051 0.000 0.648 103 V HN 0.700 nan 8.190 nan 0.000 0.447 104 H N 0.806 119.825 119.070 -0.084 0.000 2.387 104 H HA -0.116 4.440 4.556 0.000 0.000 0.299 104 H C 2.243 177.517 175.328 -0.090 0.000 1.090 104 H CA 1.950 57.955 56.048 -0.072 0.000 1.332 104 H CB -0.284 29.446 29.762 -0.053 0.000 1.386 104 H HN 0.420 nan 8.280 nan 0.000 0.516 105 G N 0.810 109.637 108.800 0.045 0.000 2.403 105 G HA2 -0.131 3.829 3.960 0.000 0.000 0.216 105 G HA3 -0.131 3.829 3.960 0.000 0.000 0.216 105 G C 2.089 176.914 174.900 -0.126 0.000 1.154 105 G CA 0.494 45.567 45.100 -0.046 0.000 0.784 105 G HN 0.375 nan 8.290 nan 0.000 0.538 106 L N -0.406 120.736 121.223 -0.134 0.000 2.093 106 L HA -0.002 4.338 4.340 0.000 0.000 0.208 106 L C 2.774 179.560 176.870 -0.140 0.000 1.085 106 L CA 1.167 55.924 54.840 -0.139 0.000 0.755 106 L CB -0.304 41.670 42.059 -0.142 0.000 0.904 106 L HN 0.272 nan 8.230 nan 0.000 0.435 107 M N 0.082 119.586 119.600 -0.161 0.000 2.117 107 M HA -0.207 4.273 4.480 0.000 0.000 0.262 107 M C 2.347 178.537 176.300 -0.183 0.000 1.065 107 M CA 1.741 56.937 55.300 -0.172 0.000 1.114 107 M CB -0.433 32.042 32.600 -0.209 0.000 1.361 107 M HN 0.018 nan 8.290 nan 0.000 0.408 108 R N -0.628 119.736 120.500 -0.226 0.000 2.066 108 R HA -0.102 4.238 4.340 0.000 0.000 0.232 108 R C 1.866 178.099 176.300 -0.111 0.000 1.131 108 R CA 1.957 57.950 56.100 -0.179 0.000 0.955 108 R CB -0.581 29.623 30.300 -0.161 0.000 0.851 108 R HN 0.356 nan 8.270 nan 0.000 0.432 109 V N 0.789 120.640 119.914 -0.104 0.000 2.332 109 V HA -0.212 3.908 4.120 0.000 0.000 0.248 109 V C 2.427 178.479 176.094 -0.071 0.000 1.055 109 V CA 2.136 64.387 62.300 -0.081 0.000 1.038 109 V CB -0.975 30.794 31.823 -0.089 0.000 0.651 109 V HN 0.706 nan 8.190 nan 0.000 0.450 110 G N -0.444 108.307 108.800 -0.081 0.000 2.421 110 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 110 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 110 G C 1.563 176.430 174.900 -0.056 0.000 1.171 110 G CA 0.920 45.980 45.100 -0.067 0.000 0.775 110 G HN 0.472 nan 8.290 nan 0.000 0.543 111 L N 0.312 121.495 121.223 -0.066 0.000 2.141 111 L HA -0.016 4.324 4.340 0.000 0.000 0.209 111 L C 2.406 179.250 176.870 -0.043 0.000 1.094 111 L CA 0.864 55.670 54.840 -0.055 0.000 0.763 111 L CB -0.289 41.730 42.059 -0.067 0.000 0.908 111 L HN 0.095 nan 8.230 nan 0.000 0.437 112 D N -0.484 119.889 120.400 -0.046 0.000 2.123 112 D HA -0.135 4.505 4.640 0.000 0.000 0.200 112 D C 2.402 178.687 176.300 -0.025 0.000 0.976 112 D CA 1.714 55.694 54.000 -0.034 0.000 0.831 112 D CB -0.000 40.779 40.800 -0.035 0.000 0.974 112 D HN 0.294 nan 8.370 nan 0.000 0.469 113 S N -1.221 114.464 115.700 -0.025 0.000 2.446 113 S HA 0.193 4.663 4.470 0.000 0.000 0.225 113 S C 1.878 176.472 174.600 -0.010 0.000 1.016 113 S CA 1.023 59.215 58.200 -0.014 0.000 0.943 113 S CB 0.397 63.591 63.200 -0.010 0.000 0.786 113 S HN 0.316 nan 8.310 nan 0.000 0.508 114 G N 0.338 109.129 108.800 -0.016 0.000 2.176 114 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 114 G HA3 -0.227 3.733 3.960 0.000 0.000 0.253 114 G C 0.027 174.923 174.900 -0.007 0.000 0.979 114 G CA 0.079 45.172 45.100 -0.012 0.000 0.641 114 G HN 0.783 nan 8.290 nan 0.000 0.530 115 V N 1.856 121.767 119.914 -0.005 0.000 2.432 115 V HA 0.461 4.581 4.120 0.000 0.000 0.275 115 V C -1.674 174.412 176.094 -0.013 0.000 1.043 115 V CA -1.657 60.645 62.300 0.004 0.000 0.925 115 V CB 1.509 33.345 31.823 0.023 0.000 0.985 115 V HN 0.093 nan 8.190 nan 0.000 0.466 116 P HA 0.156 nan 4.420 nan 0.000 0.267 116 P C -0.771 176.503 177.300 -0.042 0.000 1.209 116 P CA 0.117 63.201 63.100 -0.025 0.000 0.763 116 P CB 0.552 32.243 31.700 -0.016 0.000 0.816 117 V N 6.200 126.077 119.914 -0.061 0.000 2.350 117 V HA 0.240 4.360 4.120 0.000 0.000 0.285 117 V C 0.250 176.282 176.094 -0.103 0.000 1.014 117 V CA -0.587 61.661 62.300 -0.087 0.000 0.831 117 V CB 1.220 32.983 31.823 -0.099 0.000 1.000 117 V HN 0.365 nan 8.190 nan 0.000 0.433 118 I N 5.277 125.778 120.570 -0.116 0.000 2.395 118 I HA 0.265 4.435 4.170 0.000 0.000 0.289 118 I C -0.052 175.899 176.117 -0.276 0.000 1.023 118 I CA -0.304 60.907 61.300 -0.149 0.000 1.350 118 I CB 1.358 39.303 38.000 -0.093 0.000 1.409 118 I HN 0.479 nan 8.210 nan 0.000 0.507 119 L N 7.009 128.044 121.223 -0.313 0.000 2.385 119 L HA 0.485 4.826 4.340 0.000 0.000 0.281 119 L C 0.862 177.220 176.870 -0.853 0.000 1.106 119 L CA 0.548 55.142 54.840 -0.410 0.000 0.856 119 L CB 0.294 42.203 42.059 -0.251 0.000 1.186 119 L HN 0.696 nan 8.230 nan 0.000 0.453 120 G N 6.275 114.479 108.800 -0.994 0.000 4.222 120 G HA2 0.218 4.178 3.960 0.000 0.000 0.301 120 G HA3 0.218 4.178 3.960 0.000 0.000 0.301 120 G C -0.252 174.134 174.900 -0.858 0.000 1.171 120 G CA -0.331 43.632 45.100 -1.896 0.000 0.937 120 G HN 0.497 nan 8.290 nan 0.000 0.557 121 L N 1.395 122.346 121.223 -0.454 0.000 2.264 121 L HA 0.534 4.874 4.340 0.000 0.000 0.289 121 L C -0.519 176.338 176.870 -0.022 0.000 1.044 121 L CA -0.609 54.135 54.840 -0.160 0.000 0.807 121 L CB 1.440 43.419 42.059 -0.132 0.000 1.192 121 L HN -0.016 nan 8.230 nan 0.000 0.425 122 L N 4.156 125.423 121.223 0.073 0.000 2.282 122 L HA 0.391 4.731 4.340 0.000 0.000 0.288 122 L C 0.161 177.108 176.870 0.128 0.000 1.033 122 L CA -0.477 54.434 54.840 0.118 0.000 0.807 122 L CB 1.738 43.882 42.059 0.142 0.000 1.209 122 L HN 0.578 nan 8.230 nan 0.000 0.423 123 T N 0.620 115.262 114.554 0.148 0.000 3.155 123 T HA 0.514 4.864 4.350 0.000 0.000 0.384 123 T C -0.239 174.653 174.700 0.320 0.000 1.351 123 T CA -0.690 61.576 62.100 0.277 0.000 1.198 123 T CB 0.576 69.528 68.868 0.141 0.000 1.106 123 T HN 0.316 nan 8.240 nan 0.000 0.564 124 V N 1.525 121.578 119.914 0.232 0.000 3.093 124 V HA 0.579 4.699 4.120 0.000 0.000 0.320 124 V C 0.811 176.820 176.094 -0.142 0.000 1.093 124 V CA -1.194 61.144 62.300 0.062 0.000 1.016 124 V CB 1.282 33.132 31.823 0.045 0.000 1.096 124 V HN 0.469 nan 8.190 nan 0.000 0.452 125 L N 1.560 122.700 121.223 -0.138 0.000 2.307 125 L HA 0.273 4.613 4.340 0.000 0.000 0.211 125 L C 0.608 177.377 176.870 -0.167 0.000 1.099 125 L CA 1.337 56.048 54.840 -0.214 0.000 0.816 125 L CB -1.375 40.605 42.059 -0.133 0.000 0.952 125 L HN 1.123 nan 8.230 nan 0.000 0.455 126 N N -3.834 114.810 118.700 -0.094 0.000 2.927 126 N HA 0.071 4.811 4.740 0.000 0.000 0.248 126 N C 0.398 175.897 175.510 -0.019 0.000 1.443 126 N CA -0.602 52.412 53.050 -0.060 0.000 0.870 126 N CB 0.726 39.182 38.487 -0.052 0.000 1.444 126 N HN -0.310 nan 8.380 nan 0.000 0.519 127 E N 0.247 120.445 120.200 -0.003 0.000 2.130 127 E HA -0.218 4.132 4.350 0.000 0.000 0.196 127 E C 0.630 177.249 176.600 0.031 0.000 0.998 127 E CA 1.660 58.073 56.400 0.022 0.000 0.806 127 E CB -0.078 29.636 29.700 0.023 0.000 0.738 127 E HN 0.690 nan 8.360 nan 0.000 0.459 128 E N 0.571 120.782 120.200 0.019 0.000 2.058 128 E HA -0.194 4.156 4.350 0.000 0.000 0.194 128 E C 2.179 178.813 176.600 0.056 0.000 0.997 128 E CA 1.246 57.664 56.400 0.029 0.000 0.801 128 E CB -0.263 29.436 29.700 -0.003 0.000 0.746 128 E HN 0.329 nan 8.360 nan 0.000 0.450 129 Q N -0.062 119.756 119.800 0.031 0.000 2.181 129 Q HA -0.151 4.189 4.340 0.000 0.000 0.205 129 Q C 2.199 178.259 176.000 0.101 0.000 0.980 129 Q CA 1.324 57.161 55.803 0.057 0.000 0.862 129 Q CB -0.214 28.538 28.738 0.022 0.000 0.905 129 Q HN 0.330 nan 8.270 nan 0.000 0.429 130 A N 0.932 123.797 122.820 0.075 0.000 1.854 130 A HA -0.112 4.208 4.320 0.000 0.000 0.214 130 A C 2.085 179.713 177.584 0.074 0.000 1.192 130 A CA 0.852 52.932 52.037 0.072 0.000 0.611 130 A CB -0.638 18.405 19.000 0.071 0.000 0.832 130 A HN 0.258 nan 8.150 nan 0.000 0.442 131 L N -2.005 119.267 121.223 0.082 0.000 2.079 131 L HA -0.221 4.119 4.340 0.000 0.000 0.210 131 L C 2.597 179.525 176.870 0.097 0.000 1.081 131 L CA 1.789 56.673 54.840 0.074 0.000 0.752 131 L CB -0.687 41.416 42.059 0.073 0.000 0.896 131 L HN 0.562 nan 8.230 nan 0.000 0.433 132 Y N 1.143 121.448 120.300 0.008 0.000 2.207 132 Y HA -0.229 4.321 4.550 0.000 0.000 0.287 132 Y C 2.510 178.433 175.900 0.037 0.000 1.156 132 Y CA 1.547 59.660 58.100 0.022 0.000 1.182 132 Y CB -0.122 38.354 38.460 0.026 0.000 0.979 132 Y HN 0.009 nan 8.280 nan 0.000 0.521 133 R N -0.607 119.927 120.500 0.057 0.000 2.313 133 R HA 0.196 4.536 4.340 0.000 0.000 0.199 133 R C 1.505 177.775 176.300 -0.051 0.000 0.958 133 R CA 0.505 56.575 56.100 -0.050 0.000 1.047 133 R CB -0.000 30.131 30.300 -0.282 0.000 0.955 133 R HN 0.273 nan 8.270 nan 0.000 0.481 134 A N -0.128 122.653 122.820 -0.064 0.000 2.387 134 A HA 0.368 4.688 4.320 0.000 0.000 0.234 134 A C 1.308 178.817 177.584 -0.125 0.000 1.253 134 A CA 0.438 52.421 52.037 -0.090 0.000 0.894 134 A CB 0.219 19.198 19.000 -0.035 0.000 0.963 134 A HN 0.352 nan 8.150 nan 0.000 0.508 135 G N -1.424 107.280 108.800 -0.159 0.000 2.217 135 G HA2 -0.187 3.773 3.960 0.000 0.000 0.246 135 G HA3 -0.187 3.773 3.960 0.000 0.000 0.246 135 G C 0.026 174.855 174.900 -0.118 0.000 0.990 135 G CA 0.278 45.275 45.100 -0.171 0.000 0.627 135 G HN 0.340 nan 8.290 nan 0.000 0.522 136 L N 0.746 121.928 121.223 -0.070 0.000 2.475 136 L HA 0.512 4.852 4.340 0.000 0.000 0.253 136 L C 1.171 178.059 176.870 0.029 0.000 1.198 136 L CA 0.162 54.993 54.840 -0.014 0.000 0.814 136 L CB 0.168 42.236 42.059 0.014 0.000 1.134 136 L HN 0.287 nan 8.230 nan 0.000 0.478 137 N N 1.481 120.220 118.700 0.064 0.000 2.716 137 N HA -0.229 4.512 4.740 0.000 0.000 0.250 137 N C 0.925 176.539 175.510 0.174 0.000 1.033 137 N CA 1.100 54.223 53.050 0.121 0.000 0.727 137 N CB -1.316 37.272 38.487 0.169 0.000 0.950 137 N HN 1.041 nan 8.380 nan 0.000 0.541 138 G N -2.761 106.081 108.800 0.071 0.000 2.179 138 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 138 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 138 G C 0.529 175.371 174.900 -0.096 0.000 0.977 138 G CA 0.744 45.880 45.100 0.061 0.000 0.641 138 G HN 0.917 nan 8.290 nan 0.000 0.533 139 G N -1.018 107.532 108.800 -0.416 0.000 2.547 139 G HA2 0.567 4.527 3.960 0.000 0.000 0.291 139 G HA3 0.567 4.527 3.960 0.000 0.000 0.291 139 G C -0.407 174.248 174.900 -0.408 0.000 1.211 139 G CA 0.009 44.491 45.100 -1.029 0.000 0.950 139 G HN 0.882 nan 8.290 nan 0.000 0.504 140 H N 0.113 118.923 119.070 -0.433 0.000 2.489 140 H HA 0.317 4.873 4.556 0.000 0.000 0.322 140 H C 0.121 175.310 175.328 -0.232 0.000 1.091 140 H CA -0.833 55.043 56.048 -0.287 0.000 1.291 140 H CB 0.932 30.514 29.762 -0.300 0.000 1.436 140 H HN 0.329 nan 8.280 nan 0.000 0.480 141 N N 3.282 121.553 118.700 -0.715 0.000 2.416 141 N HA -0.046 4.694 4.740 0.000 0.000 0.265 141 N C -0.016 174.908 175.510 -0.977 0.000 1.195 141 N CA 0.246 52.928 53.050 -0.613 0.000 0.943 141 N CB 0.174 38.427 38.487 -0.391 0.000 1.115 141 N HN 0.699 nan 8.380 nan 0.000 0.481 142 H N 1.585 120.127 119.070 -0.881 0.000 2.547 142 H HA 0.113 4.669 4.556 0.000 0.000 0.272 142 H C 1.767 176.177 175.328 -1.530 0.000 0.989 142 H CA 0.966 56.374 56.048 -1.067 0.000 1.214 142 H CB 0.178 29.390 29.762 -0.916 0.000 1.389 142 H HN 0.712 nan 8.280 nan 0.000 0.577 143 G N 0.251 108.456 108.800 -0.992 0.000 2.422 143 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 143 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 143 G C 1.413 176.116 174.900 -0.329 0.000 1.140 143 G CA 0.738 45.474 45.100 -0.607 0.000 0.775 143 G HN 0.471 nan 8.290 nan 0.000 0.545 144 N N 0.835 119.328 118.700 -0.346 0.000 2.084 144 N HA -0.109 4.631 4.740 0.000 0.000 0.190 144 N C 1.548 176.991 175.510 -0.112 0.000 1.030 144 N CA 1.137 54.087 53.050 -0.166 0.000 0.849 144 N CB -0.119 38.283 38.487 -0.142 0.000 1.012 144 N HN 0.154 nan 8.380 nan 0.000 0.423 145 D N 0.446 120.719 120.400 -0.211 0.000 2.117 145 D HA -0.155 4.486 4.640 0.000 0.000 0.197 145 D C 1.650 177.990 176.300 0.067 0.000 0.987 145 D CA 0.877 54.832 54.000 -0.075 0.000 0.829 145 D CB -0.298 40.441 40.800 -0.102 0.000 0.961 145 D HN 0.439 nan 8.370 nan 0.000 0.460 146 W N 1.419 122.724 121.300 0.009 0.000 2.402 146 W HA 0.075 4.735 4.660 0.000 0.000 0.286 146 W C 2.500 179.000 176.519 -0.031 0.000 1.221 146 W CA 0.702 58.045 57.345 -0.003 0.000 1.257 146 W CB -1.445 28.018 29.460 0.005 0.000 1.120 146 W HN 0.008 nan 8.180 nan 0.000 0.551 147 G N 0.165 109.058 108.800 0.156 0.000 2.421 147 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 147 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 147 G C 1.719 176.577 174.900 -0.071 0.000 1.171 147 G CA 1.444 46.575 45.100 0.052 0.000 0.775 147 G HN 0.219 nan 8.290 nan 0.000 0.543 148 S N 1.024 116.675 115.700 -0.082 0.000 2.402 148 S HA 0.058 4.528 4.470 0.000 0.000 0.229 148 S C 2.720 177.235 174.600 -0.143 0.000 1.021 148 S CA 1.040 59.094 58.200 -0.244 0.000 0.974 148 S CB -0.244 62.953 63.200 -0.004 0.000 0.800 148 S HN 0.574 nan 8.310 nan 0.000 0.484 149 A N 1.656 124.471 122.820 -0.008 0.000 1.930 149 A HA 0.184 4.504 4.320 0.000 0.000 0.217 149 A C 2.347 179.925 177.584 -0.010 0.000 1.175 149 A CA 1.531 53.581 52.037 0.022 0.000 0.627 149 A CB -1.036 18.021 19.000 0.095 0.000 0.815 149 A HN 0.493 nan 8.150 nan 0.000 0.443 150 A N -0.377 122.437 122.820 -0.011 0.000 1.858 150 A HA -0.044 4.276 4.320 0.000 0.000 0.216 150 A C 2.238 179.793 177.584 -0.049 0.000 1.190 150 A CA 1.908 53.932 52.037 -0.021 0.000 0.617 150 A CB -1.112 17.884 19.000 -0.008 0.000 0.827 150 A HN 0.401 nan 8.150 nan 0.000 0.443 151 V N 0.084 119.930 119.914 -0.113 0.000 2.287 151 V HA -0.309 3.811 4.120 0.000 0.000 0.248 151 V C 2.577 178.630 176.094 -0.069 0.000 1.053 151 V CA 2.474 64.700 62.300 -0.124 0.000 1.027 151 V CB -0.773 30.861 31.823 -0.315 0.000 0.646 151 V HN 0.763 nan 8.190 nan 0.000 0.447 152 E N -0.617 119.537 120.200 -0.076 0.000 2.051 152 E HA -0.242 4.108 4.350 0.000 0.000 0.192 152 E C 2.282 178.878 176.600 -0.006 0.000 0.991 152 E CA 1.439 57.827 56.400 -0.020 0.000 0.799 152 E CB -0.062 29.634 29.700 -0.007 0.000 0.748 152 E HN 0.362 nan 8.360 nan 0.000 0.449 153 M N -0.107 119.487 119.600 -0.010 0.000 2.229 153 M HA -0.034 4.446 4.480 0.000 0.000 0.264 153 M C 2.320 178.619 176.300 -0.000 0.000 1.063 153 M CA 1.293 56.591 55.300 -0.004 0.000 1.114 153 M CB -1.202 31.394 32.600 -0.006 0.000 1.387 153 M HN 0.221 nan 8.290 nan 0.000 0.420 154 G N 0.343 109.143 108.800 -0.001 0.000 2.421 154 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 154 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 154 G C 1.686 176.593 174.900 0.012 0.000 1.171 154 G CA 0.458 45.563 45.100 0.009 0.000 0.775 154 G HN 0.405 nan 8.290 nan 0.000 0.543 155 L N 0.049 121.279 121.223 0.011 0.000 2.027 155 L HA -0.035 4.305 4.340 0.000 0.000 0.206 155 L C 2.869 179.746 176.870 0.013 0.000 1.074 155 L CA 1.265 56.114 54.840 0.015 0.000 0.745 155 L CB -0.364 41.708 42.059 0.021 0.000 0.898 155 L HN 0.151 nan 8.230 nan 0.000 0.433 156 K N 0.279 120.685 120.400 0.010 0.000 2.360 156 K HA -0.098 4.222 4.320 0.000 0.000 0.201 156 K C 1.882 178.486 176.600 0.006 0.000 1.046 156 K CA 1.090 57.382 56.287 0.009 0.000 0.945 156 K CB -0.162 32.343 32.500 0.007 0.000 0.750 156 K HN 0.293 nan 8.250 nan 0.000 0.464 157 A N 0.543 123.367 122.820 0.007 0.000 2.238 157 A HA 0.077 4.397 4.320 0.000 0.000 0.208 157 A C 0.547 178.134 177.584 0.006 0.000 1.177 157 A CA 0.447 52.488 52.037 0.006 0.000 0.804 157 A CB 0.068 19.072 19.000 0.007 0.000 0.823 157 A HN 0.004 nan 8.150 nan 0.000 0.482 158 L N 0.000 121.228 121.223 0.008 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.844 54.840 0.007 0.000 0.813 158 L CB 0.000 42.064 42.059 0.009 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502