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 2zzs_1_6 DATA FIRST_RESID 22 DATA SEQUENCE GDAAAGQAKA AVCAACHGAD GNATIPGYPN LKGQNEQYIV SSIKAYKNKE DATA SEQUENCE RSGGLAAVMQ AQASLLSDDD IANLAAYYS 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 22 G C 0.000 174.907 174.900 0.011 0.000 0.946 22 G CA 0.000 45.107 45.100 0.011 0.000 0.502 23 D N 0.037 120.439 120.400 0.005 0.000 2.391 23 D HA 0.539 5.179 4.640 0.000 0.000 0.245 23 D C 1.185 177.488 176.300 0.004 0.000 1.069 23 D CA 0.102 54.104 54.000 0.002 0.000 0.831 23 D CB 2.190 42.984 40.800 -0.009 0.000 1.204 23 D HN 0.478 nan 8.370 nan 0.000 0.503 24 A N 3.593 126.428 122.820 0.026 0.000 1.902 24 A HA -0.046 4.274 4.320 0.000 0.000 0.217 24 A C 2.006 179.581 177.584 -0.016 0.000 1.181 24 A CA 1.893 53.970 52.037 0.067 0.000 0.623 24 A CB -0.432 18.631 19.000 0.105 0.000 0.818 24 A HN 0.641 nan 8.150 nan 0.000 0.443 25 A N -0.095 122.701 122.820 -0.041 0.000 1.873 25 A HA 0.188 4.508 4.320 0.000 0.000 0.215 25 A C 2.520 180.025 177.584 -0.133 0.000 1.186 25 A CA 2.021 54.001 52.037 -0.096 0.000 0.616 25 A CB -1.063 17.903 19.000 -0.056 0.000 0.823 25 A HN 1.044 nan 8.150 nan 0.000 0.442 26 A N -0.368 122.398 122.820 -0.089 0.000 1.883 26 A HA 0.072 4.392 4.320 0.000 0.000 0.217 26 A C 2.434 179.943 177.584 -0.125 0.000 1.186 26 A CA 2.105 54.089 52.037 -0.087 0.000 0.624 26 A CB -1.477 17.492 19.000 -0.052 0.000 0.822 26 A HN 0.740 nan 8.150 nan 0.000 0.444 27 G N -1.080 107.643 108.800 -0.129 0.000 2.459 27 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 27 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 27 G C 1.590 176.265 174.900 -0.375 0.000 1.183 27 G CA 1.130 46.132 45.100 -0.164 0.000 0.776 27 G HN 0.619 nan 8.290 nan 0.000 0.552 28 Q N 0.101 119.487 119.800 -0.689 0.000 2.268 28 Q HA -0.122 4.218 4.340 0.000 0.000 0.210 28 Q C 2.691 178.380 176.000 -0.519 0.000 0.988 28 Q CA 1.665 56.793 55.803 -1.125 0.000 0.883 28 Q CB -0.278 27.880 28.738 -0.967 0.000 0.911 28 Q HN 0.477 nan 8.270 nan 0.000 0.430 29 A N 0.627 123.259 122.820 -0.313 0.000 1.872 29 A HA -0.134 4.186 4.320 0.000 0.000 0.214 29 A C 1.876 179.380 177.584 -0.134 0.000 1.187 29 A CA 1.406 53.334 52.037 -0.182 0.000 0.614 29 A CB -0.303 18.620 19.000 -0.127 0.000 0.826 29 A HN 0.256 nan 8.150 nan 0.000 0.442 30 K N 0.101 120.427 120.400 -0.124 0.000 2.569 30 K HA 0.256 4.576 4.320 0.000 0.000 0.193 30 K C 0.519 177.087 176.600 -0.053 0.000 1.026 30 K CA 0.439 56.684 56.287 -0.070 0.000 1.093 30 K CB -0.206 32.264 32.500 -0.049 0.000 0.849 30 K HN 0.347 nan 8.250 nan 0.000 0.509 31 A N 0.218 122.980 122.820 -0.096 0.000 3.163 31 A HA 0.400 4.720 4.320 0.000 0.000 0.283 31 A C 0.908 178.505 177.584 0.021 0.000 1.412 31 A CA 0.069 52.087 52.037 -0.031 0.000 1.053 31 A CB -0.064 18.881 19.000 -0.091 0.000 1.082 31 A HN 0.357 nan 8.150 nan 0.000 0.639 32 A N -0.795 122.037 122.820 0.021 0.000 1.984 32 A HA 0.238 4.558 4.320 0.000 0.000 0.203 32 A C 1.595 179.212 177.584 0.056 0.000 1.292 32 A CA 1.127 53.183 52.037 0.032 0.000 0.782 32 A CB -0.180 18.825 19.000 0.008 0.000 0.924 32 A HN 0.490 nan 8.150 nan 0.000 0.475 33 V N -0.115 119.833 119.914 0.056 0.000 3.141 33 V HA -0.196 3.924 4.120 0.000 0.000 0.265 33 V C 2.114 178.270 176.094 0.104 0.000 1.126 33 V CA 1.595 63.933 62.300 0.063 0.000 1.141 33 V CB -1.181 30.669 31.823 0.045 0.000 0.743 33 V HN 0.723 nan 8.190 nan 0.000 0.492 34 C N 0.323 119.716 119.300 0.156 0.000 2.518 34 C HA 0.271 4.731 4.460 0.000 0.000 0.283 34 C C 3.053 178.207 174.990 0.274 0.000 1.351 34 C CA 0.174 59.352 59.018 0.268 0.000 1.745 34 C CB -1.010 26.947 27.740 0.362 0.000 2.107 34 C HN 0.549 nan 8.230 nan 0.000 0.502 35 A N 1.375 124.326 122.820 0.218 0.000 2.032 35 A HA -0.011 4.309 4.320 0.000 0.000 0.221 35 A C 2.328 179.990 177.584 0.129 0.000 1.165 35 A CA 2.063 54.212 52.037 0.185 0.000 0.645 35 A CB -0.777 18.308 19.000 0.141 0.000 0.807 35 A HN 0.612 nan 8.150 nan 0.000 0.453 36 A N -1.456 121.427 122.820 0.104 0.000 1.908 36 A HA -0.178 4.142 4.320 0.000 0.000 0.218 36 A C 2.100 179.718 177.584 0.058 0.000 1.181 36 A CA 1.936 54.013 52.037 0.067 0.000 0.627 36 A CB -0.833 18.201 19.000 0.057 0.000 0.818 36 A HN 0.687 nan 8.150 nan 0.000 0.445 37 C N -3.013 116.312 119.300 0.043 0.000 3.270 37 C HA 0.303 4.763 4.460 0.000 0.000 0.369 37 C C 1.285 176.202 174.990 -0.122 0.000 1.326 37 C CA -0.278 58.744 59.018 0.006 0.000 1.846 37 C CB -0.689 26.997 27.740 -0.091 0.000 2.534 37 C HN 0.640 nan 8.230 nan 0.000 0.649 38 H N 0.836 119.973 119.070 0.112 0.000 2.469 38 H HA 0.251 4.807 4.556 0.000 0.000 0.286 38 H C 1.571 176.945 175.328 0.077 0.000 1.106 38 H CA 0.598 56.685 56.048 0.065 0.000 1.055 38 H CB -0.281 29.477 29.762 -0.006 0.000 1.618 38 H HN 0.482 nan 8.280 nan 0.000 0.559 39 G N 1.308 110.194 108.800 0.145 0.000 2.555 39 G HA2 -0.332 3.628 3.960 0.000 0.000 1.020 39 G HA3 -0.332 3.628 3.960 0.000 0.000 1.020 39 G C 1.417 176.415 174.900 0.164 0.000 1.309 39 G CA 1.349 46.526 45.100 0.129 0.000 0.835 39 G HN 0.483 nan 8.290 nan 0.000 0.665 40 A N 0.115 123.011 122.820 0.126 0.000 1.836 40 A HA -0.019 4.301 4.320 0.000 0.000 0.212 40 A C 1.920 179.608 177.584 0.174 0.000 1.243 40 A CA 2.456 54.575 52.037 0.136 0.000 0.620 40 A CB -0.882 18.175 19.000 0.096 0.000 0.889 40 A HN 0.938 nan 8.150 nan 0.000 0.463 41 D N -0.998 119.481 120.400 0.132 0.000 2.396 41 D HA 0.285 4.925 4.640 0.000 0.000 0.255 41 D C 1.046 177.406 176.300 0.101 0.000 1.224 41 D CA 1.083 55.152 54.000 0.115 0.000 0.894 41 D CB -0.772 40.072 40.800 0.075 0.000 0.939 41 D HN 1.049 nan 8.370 nan 0.000 0.506 42 G N 0.478 109.377 108.800 0.165 0.000 2.299 42 G HA2 -0.315 3.645 3.960 0.000 0.000 0.237 42 G HA3 -0.315 3.645 3.960 0.000 0.000 0.237 42 G C 0.100 175.048 174.900 0.079 0.000 1.027 42 G CA -0.154 45.030 45.100 0.139 0.000 0.619 42 G HN 0.504 nan 8.290 nan 0.000 0.513 43 N N 2.032 120.777 118.700 0.076 0.000 2.402 43 N HA 0.576 5.316 4.740 0.000 0.000 0.252 43 N C 0.472 176.028 175.510 0.076 0.000 1.118 43 N CA 0.323 53.410 53.050 0.062 0.000 0.945 43 N CB 1.198 39.712 38.487 0.045 0.000 1.147 43 N HN 0.751 nan 8.380 nan 0.000 0.495 44 A N 1.623 124.497 122.820 0.090 0.000 2.425 44 A HA 0.208 4.528 4.320 0.000 0.000 0.242 44 A C 1.118 178.724 177.584 0.038 0.000 1.077 44 A CA -0.071 52.014 52.037 0.079 0.000 0.781 44 A CB 0.144 19.210 19.000 0.111 0.000 1.020 44 A HN 0.727 nan 8.150 nan 0.000 0.494 45 T N -0.534 114.022 114.554 0.004 0.000 3.145 45 T HA 0.318 4.669 4.350 0.000 0.000 0.281 45 T C 0.203 174.860 174.700 -0.071 0.000 1.003 45 T CA -0.045 62.042 62.100 -0.021 0.000 0.901 45 T CB -0.232 68.626 68.868 -0.016 0.000 1.112 45 T HN 0.607 nan 8.240 nan 0.000 0.535 46 I N 2.629 123.124 120.570 -0.125 0.000 2.339 46 I HA 0.470 4.640 4.170 0.000 0.000 0.290 46 I C -2.774 173.220 176.117 -0.206 0.000 0.994 46 I CA -2.846 58.299 61.300 -0.259 0.000 1.191 46 I CB 1.932 39.581 38.000 -0.585 0.000 1.343 46 I HN -0.148 nan 8.210 nan 0.000 0.458 47 P HA 0.090 nan 4.420 nan 0.000 0.258 47 P C 0.591 177.887 177.300 -0.007 0.000 1.172 47 P CA 1.039 64.103 63.100 -0.059 0.000 0.762 47 P CB 0.238 31.904 31.700 -0.057 0.000 0.764 48 G N 1.825 110.673 108.800 0.080 0.000 2.175 48 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 48 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 48 G C -0.307 174.793 174.900 0.335 0.000 0.982 48 G CA -0.462 44.739 45.100 0.168 0.000 0.641 48 G HN 0.390 nan 8.290 nan 0.000 0.527 49 Y N 1.647 121.931 120.300 -0.028 0.000 2.323 49 Y HA 0.549 5.099 4.550 0.000 0.000 0.331 49 Y C -1.708 174.190 175.900 -0.003 0.000 1.092 49 Y CA -3.328 54.741 58.100 -0.052 0.000 1.150 49 Y CB 1.161 39.544 38.460 -0.128 0.000 1.200 49 Y HN -0.021 nan 8.280 nan 0.000 0.472 50 P HA 0.107 nan 4.420 nan 0.000 0.275 50 P C -0.278 177.131 177.300 0.182 0.000 1.227 50 P CA -0.251 62.943 63.100 0.156 0.000 0.781 50 P CB 0.793 32.585 31.700 0.153 0.000 0.906 51 N N 1.468 120.228 118.700 0.101 0.000 2.326 51 N HA 0.178 4.918 4.740 0.000 0.000 0.239 51 N C 0.975 176.466 175.510 -0.032 0.000 1.301 51 N CA 0.077 53.161 53.050 0.057 0.000 0.909 51 N CB 0.468 38.976 38.487 0.035 0.000 1.156 51 N HN 0.399 nan 8.380 nan 0.000 0.462 52 L N -0.957 120.191 121.223 -0.126 0.000 3.503 52 L HA 0.205 4.545 4.340 0.000 0.000 0.327 52 L C 0.499 177.273 176.870 -0.159 0.000 1.108 52 L CA -0.146 54.503 54.840 -0.318 0.000 1.214 52 L CB 0.060 41.555 42.059 -0.940 0.000 1.806 52 L HN 0.370 nan 8.230 nan 0.000 0.610 53 K N 2.017 122.382 120.400 -0.059 0.000 2.466 53 K HA 0.135 4.455 4.320 0.000 0.000 0.278 53 K C 1.176 177.771 176.600 -0.009 0.000 1.048 53 K CA 1.181 57.463 56.287 -0.009 0.000 1.088 53 K CB 0.127 32.629 32.500 0.004 0.000 0.884 53 K HN 0.278 nan 8.250 nan 0.000 0.478 54 G N 2.433 111.230 108.800 -0.005 0.000 2.166 54 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 54 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 54 G C -0.002 174.910 174.900 0.019 0.000 0.986 54 G CA 0.573 45.675 45.100 0.004 0.000 0.683 54 G HN 0.679 nan 8.290 nan 0.000 0.527 55 Q N 0.664 120.480 119.800 0.026 0.000 2.432 55 Q HA 0.343 4.683 4.340 0.000 0.000 0.264 55 Q C 0.777 176.825 176.000 0.080 0.000 1.035 55 Q CA 0.083 55.922 55.803 0.060 0.000 0.908 55 Q CB 0.092 28.874 28.738 0.073 0.000 1.280 55 Q HN 0.587 nan 8.270 nan 0.000 0.455 56 N N 1.909 120.668 118.700 0.098 0.000 2.412 56 N HA -0.091 4.650 4.740 0.000 0.000 0.254 56 N C 0.480 176.065 175.510 0.126 0.000 1.232 56 N CA 0.111 53.218 53.050 0.094 0.000 0.880 56 N CB 0.460 38.989 38.487 0.068 0.000 1.076 56 N HN 0.674 nan 8.380 nan 0.000 0.458 57 E N 1.556 121.809 120.200 0.087 0.000 2.031 57 E HA -0.285 4.065 4.350 0.000 0.000 0.193 57 E C 1.304 177.952 176.600 0.080 0.000 0.994 57 E CA 1.188 57.635 56.400 0.077 0.000 0.800 57 E CB 0.130 29.863 29.700 0.056 0.000 0.752 57 E HN 0.569 nan 8.360 nan 0.000 0.447 58 Q N -0.788 119.062 119.800 0.084 0.000 2.297 58 Q HA -0.211 4.129 4.340 0.000 0.000 0.208 58 Q C 1.791 177.854 176.000 0.106 0.000 0.981 58 Q CA 1.244 57.094 55.803 0.077 0.000 0.876 58 Q CB -0.068 28.713 28.738 0.071 0.000 0.921 58 Q HN 0.408 nan 8.270 nan 0.000 0.446 59 Y N 1.160 121.462 120.300 0.003 0.000 2.176 59 Y HA -0.177 4.373 4.550 0.000 0.000 0.291 59 Y C 1.991 177.889 175.900 -0.002 0.000 1.122 59 Y CA 1.343 59.440 58.100 -0.005 0.000 1.128 59 Y CB -0.409 38.044 38.460 -0.012 0.000 1.005 59 Y HN 0.113 nan 8.280 nan 0.000 0.509 60 I N -1.412 119.003 120.570 -0.258 0.000 2.208 60 I HA -0.208 3.962 4.170 0.000 0.000 0.245 60 I C 2.068 178.061 176.117 -0.206 0.000 1.097 60 I CA 1.687 62.787 61.300 -0.333 0.000 1.363 60 I CB -1.665 36.254 38.000 -0.136 0.000 1.051 60 I HN 0.028 nan 8.210 nan 0.000 0.413 61 V N 1.985 121.848 119.914 -0.084 0.000 2.218 61 V HA -0.388 3.732 4.120 0.000 0.000 0.251 61 V C 3.023 179.069 176.094 -0.080 0.000 1.057 61 V CA 3.117 65.390 62.300 -0.044 0.000 1.022 61 V CB -1.628 30.192 31.823 -0.005 0.000 0.645 61 V HN 0.821 nan 8.190 nan 0.000 0.451 62 S N 1.520 117.173 115.700 -0.078 0.000 2.380 62 S HA -0.331 4.140 4.470 0.000 0.000 0.229 62 S C 2.144 176.651 174.600 -0.155 0.000 1.050 62 S CA 2.964 61.124 58.200 -0.066 0.000 1.100 62 S CB -1.128 62.093 63.200 0.034 0.000 0.984 62 S HN 0.860 nan 8.310 nan 0.000 0.434 63 S N 2.146 117.635 115.700 -0.352 0.000 2.368 63 S HA 0.034 4.504 4.470 0.000 0.000 0.224 63 S C 2.010 176.495 174.600 -0.190 0.000 1.029 63 S CA 1.187 59.150 58.200 -0.396 0.000 0.988 63 S CB -1.022 61.748 63.200 -0.718 0.000 0.838 63 S HN 0.608 nan 8.310 nan 0.000 0.462 64 I N 1.849 122.368 120.570 -0.084 0.000 2.286 64 I HA -0.181 3.989 4.170 0.000 0.000 0.248 64 I C 2.785 178.946 176.117 0.074 0.000 1.115 64 I CA 1.495 62.848 61.300 0.088 0.000 1.392 64 I CB -0.358 37.662 38.000 0.034 0.000 1.065 64 I HN 0.389 nan 8.210 nan 0.000 0.418 65 K N 1.462 121.853 120.400 -0.015 0.000 1.987 65 K HA -0.257 4.063 4.320 0.000 0.000 0.216 65 K C 2.240 178.815 176.600 -0.042 0.000 1.051 65 K CA 1.948 58.224 56.287 -0.019 0.000 0.942 65 K CB -0.311 32.169 32.500 -0.033 0.000 0.722 65 K HN 0.240 nan 8.250 nan 0.000 0.444 66 A N 0.514 123.260 122.820 -0.124 0.000 1.935 66 A HA -0.286 4.035 4.320 0.000 0.000 0.224 66 A C 2.125 179.604 177.584 -0.177 0.000 1.324 66 A CA 2.400 54.315 52.037 -0.202 0.000 0.686 66 A CB -1.492 17.286 19.000 -0.371 0.000 0.837 66 A HN 0.563 nan 8.150 nan 0.000 0.481 67 Y N -0.045 120.233 120.300 -0.037 0.000 2.145 67 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 67 Y C 2.376 178.262 175.900 -0.022 0.000 1.145 67 Y CA 1.808 59.890 58.100 -0.030 0.000 1.148 67 Y CB -0.568 37.870 38.460 -0.038 0.000 0.981 67 Y HN 0.509 nan 8.280 nan 0.000 0.507 68 K N 1.034 121.512 120.400 0.130 0.000 2.228 68 K HA -0.223 4.097 4.320 0.000 0.000 0.205 68 K C 1.417 178.047 176.600 0.049 0.000 1.045 68 K CA 1.856 58.188 56.287 0.076 0.000 0.931 68 K CB -0.197 32.331 32.500 0.047 0.000 0.727 68 K HN 0.533 nan 8.250 nan 0.000 0.458 69 N N -0.648 118.074 118.700 0.037 0.000 2.429 69 N HA -0.035 4.705 4.740 0.000 0.000 0.220 69 N C 0.798 176.325 175.510 0.028 0.000 1.024 69 N CA 0.769 53.833 53.050 0.023 0.000 1.105 69 N CB -0.026 38.467 38.487 0.010 0.000 1.376 69 N HN 0.188 nan 8.380 nan 0.000 0.565 70 K N -0.746 119.667 120.400 0.022 0.000 2.832 70 K HA 0.115 4.435 4.320 0.000 0.000 0.279 70 K C 0.038 176.645 176.600 0.011 0.000 2.110 70 K CA -0.345 55.959 56.287 0.028 0.000 1.163 70 K CB 0.061 32.573 32.500 0.021 0.000 2.731 70 K HN 0.096 nan 8.250 nan 0.000 0.582 71 E N 2.923 123.123 120.200 0.001 0.000 2.346 71 E HA 0.078 4.428 4.350 0.000 0.000 0.317 71 E C -0.790 175.809 176.600 -0.002 0.000 1.404 71 E CA -0.099 56.304 56.400 0.005 0.000 1.534 71 E CB -0.222 29.481 29.700 0.005 0.000 1.309 71 E HN 0.165 nan 8.360 nan 0.000 0.499 72 R N 1.702 122.201 120.500 -0.001 0.000 2.441 72 R HA 0.066 4.406 4.340 0.000 0.000 0.300 72 R C 0.794 177.114 176.300 0.033 0.000 1.284 72 R CA -0.080 56.023 56.100 0.006 0.000 1.069 72 R CB 0.287 30.587 30.300 0.000 0.000 1.087 72 R HN 0.316 nan 8.270 nan 0.000 0.519 73 S N 1.006 116.719 115.700 0.022 0.000 2.606 73 S HA 0.282 4.752 4.470 0.000 0.000 0.257 73 S C 1.242 175.860 174.600 0.031 0.000 1.327 73 S CA 0.041 58.256 58.200 0.025 0.000 0.984 73 S CB 1.127 64.338 63.200 0.017 0.000 0.941 73 S HN 0.823 nan 8.310 nan 0.000 0.576 74 G N -0.332 108.485 108.800 0.028 0.000 2.176 74 G HA2 -0.047 3.913 3.960 0.000 0.000 0.252 74 G HA3 -0.047 3.913 3.960 0.000 0.000 0.252 74 G C 0.587 175.506 174.900 0.032 0.000 1.024 74 G CA 0.081 45.197 45.100 0.027 0.000 0.755 74 G HN 1.485 nan 8.290 nan 0.000 0.507 75 G N -0.386 108.436 108.800 0.036 0.000 2.464 75 G HA2 0.412 4.372 3.960 0.000 0.000 0.231 75 G HA3 0.412 4.372 3.960 0.000 0.000 0.231 75 G C 1.106 176.021 174.900 0.025 0.000 1.267 75 G CA 0.162 45.283 45.100 0.035 0.000 0.863 75 G HN 1.144 nan 8.290 nan 0.000 0.559 76 L N 0.491 121.728 121.223 0.023 0.000 2.599 76 L HA 0.328 4.668 4.340 0.000 0.000 0.230 76 L C 2.285 179.123 176.870 -0.054 0.000 1.141 76 L CA 0.821 55.661 54.840 -0.001 0.000 0.877 76 L CB -1.538 40.536 42.059 0.024 0.000 1.009 76 L HN 0.527 nan 8.230 nan 0.000 0.447 77 A N 0.408 123.229 122.820 0.002 0.000 2.167 77 A HA 0.297 4.617 4.320 0.000 0.000 0.214 77 A C 2.419 179.999 177.584 -0.007 0.000 1.151 77 A CA 0.928 52.981 52.037 0.027 0.000 0.735 77 A CB -0.511 18.619 19.000 0.216 0.000 0.802 77 A HN 0.479 nan 8.150 nan 0.000 0.467 78 A N -0.106 122.711 122.820 -0.005 0.000 2.186 78 A HA 0.038 4.358 4.320 0.000 0.000 0.219 78 A C 2.081 179.638 177.584 -0.044 0.000 1.159 78 A CA 1.775 53.806 52.037 -0.010 0.000 0.680 78 A CB -0.698 18.303 19.000 0.001 0.000 0.787 78 A HN 1.229 nan 8.150 nan 0.000 0.467 79 V N -4.427 115.431 119.914 -0.093 0.000 3.565 79 V HA 0.251 4.371 4.120 0.000 0.000 0.260 79 V C 1.710 177.693 176.094 -0.184 0.000 1.231 79 V CA 1.526 63.754 62.300 -0.120 0.000 1.100 79 V CB -0.045 31.698 31.823 -0.133 0.000 0.807 79 V HN 0.332 nan 8.190 nan 0.000 0.454 80 M N 0.183 119.623 119.600 -0.268 0.000 2.428 80 M HA 0.269 4.749 4.480 0.000 0.000 0.239 80 M C 1.767 177.945 176.300 -0.203 0.000 1.121 80 M CA 0.402 55.493 55.300 -0.349 0.000 1.019 80 M CB 0.014 32.145 32.600 -0.781 0.000 1.485 80 M HN 0.372 nan 8.290 nan 0.000 0.484 81 Q N -0.145 119.602 119.800 -0.089 0.000 2.439 81 Q HA -0.098 4.242 4.340 0.000 0.000 0.211 81 Q C 1.105 177.099 176.000 -0.009 0.000 0.978 81 Q CA 1.571 57.373 55.803 -0.002 0.000 0.897 81 Q CB 0.274 29.019 28.738 0.012 0.000 0.956 81 Q HN 0.617 nan 8.270 nan 0.000 0.483 82 A N -1.099 121.699 122.820 -0.037 0.000 2.009 82 A HA 0.054 4.374 4.320 0.000 0.000 0.197 82 A C 1.751 179.319 177.584 -0.026 0.000 1.471 82 A CA -0.146 51.877 52.037 -0.022 0.000 0.973 82 A CB 0.072 19.061 19.000 -0.019 0.000 1.020 82 A HN 0.145 nan 8.150 nan 0.000 0.476 83 Q N 0.509 120.278 119.800 -0.052 0.000 2.152 83 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 83 Q C 2.180 178.168 176.000 -0.020 0.000 0.985 83 Q CA 1.955 57.735 55.803 -0.039 0.000 0.863 83 Q CB -0.640 28.063 28.738 -0.059 0.000 0.904 83 Q HN 0.669 nan 8.270 nan 0.000 0.422 84 A N 0.603 123.409 122.820 -0.023 0.000 1.903 84 A HA -0.019 4.301 4.320 0.000 0.000 0.213 84 A C 1.390 178.987 177.584 0.022 0.000 1.185 84 A CA 0.909 52.954 52.037 0.013 0.000 0.628 84 A CB -0.129 18.902 19.000 0.053 0.000 0.830 84 A HN 0.328 nan 8.150 nan 0.000 0.446 85 S N 0.655 116.367 115.700 0.020 0.000 3.729 85 S HA 0.494 4.964 4.470 0.000 0.000 0.235 85 S C -0.544 174.063 174.600 0.012 0.000 1.367 85 S CA -0.014 58.198 58.200 0.020 0.000 0.907 85 S CB -0.912 62.302 63.200 0.023 0.000 1.471 85 S HN 1.462 nan 8.310 nan 0.000 0.476 86 L N -0.743 120.487 121.223 0.011 0.000 5.455 86 L HA 0.417 4.757 4.340 0.000 0.000 0.236 86 L C -1.492 175.383 176.870 0.008 0.000 1.196 86 L CA -0.435 54.410 54.840 0.008 0.000 1.028 86 L CB -1.228 40.835 42.059 0.006 0.000 1.601 86 L HN 0.484 nan 8.230 nan 0.000 0.448 87 L N 0.970 122.197 121.223 0.008 0.000 2.359 87 L HA 0.893 5.233 4.340 0.000 0.000 0.256 87 L C 1.188 178.063 176.870 0.009 0.000 1.026 87 L CA -0.217 54.629 54.840 0.010 0.000 0.828 87 L CB 2.387 44.451 42.059 0.010 0.000 1.406 87 L HN 0.683 nan 8.230 nan 0.000 0.413 88 S N -0.160 115.547 115.700 0.012 0.000 2.496 88 S HA -0.094 4.376 4.470 0.000 0.000 0.302 88 S C -0.593 174.011 174.600 0.007 0.000 1.450 88 S CA 0.946 59.153 58.200 0.010 0.000 2.307 88 S CB -0.064 63.144 63.200 0.014 0.000 0.510 88 S HN 0.834 nan 8.310 nan 0.000 0.344 89 D N -0.477 119.927 120.400 0.007 0.000 2.277 89 D HA 0.514 5.154 4.640 0.000 0.000 0.250 89 D C 0.015 176.318 176.300 0.004 0.000 1.032 89 D CA -0.299 53.705 54.000 0.007 0.000 0.947 89 D CB 1.453 42.259 40.800 0.009 0.000 1.159 89 D HN 0.458 nan 8.370 nan 0.000 0.460 90 D N -0.733 119.669 120.400 0.004 0.000 4.347 90 D HA -0.169 4.472 4.640 0.000 0.000 0.201 90 D C 0.099 176.399 176.300 0.000 0.000 0.399 90 D CA 0.854 54.855 54.000 0.001 0.000 0.631 90 D CB -0.966 39.833 40.800 -0.002 0.000 1.620 90 D HN 0.440 nan 8.370 nan 0.000 0.080 91 D N 0.257 120.657 120.400 0.001 0.000 2.454 91 D HA 0.250 4.890 4.640 0.000 0.000 0.219 91 D C 2.207 178.513 176.300 0.011 0.000 1.081 91 D CA 0.036 54.035 54.000 -0.001 0.000 0.867 91 D CB -0.386 40.409 40.800 -0.009 0.000 1.054 91 D HN 0.348 nan 8.370 nan 0.000 0.500 92 I N 1.490 122.071 120.570 0.018 0.000 2.151 92 I HA -0.315 3.855 4.170 0.000 0.000 0.243 92 I C 2.577 178.714 176.117 0.033 0.000 1.080 92 I CA 1.498 62.816 61.300 0.030 0.000 1.339 92 I CB -0.424 37.590 38.000 0.023 0.000 1.039 92 I HN 0.114 nan 8.210 nan 0.000 0.409 93 A N 2.100 124.933 122.820 0.022 0.000 1.873 93 A HA -0.298 4.022 4.320 0.000 0.000 0.218 93 A C 1.921 179.520 177.584 0.026 0.000 1.193 93 A CA 2.789 54.840 52.037 0.023 0.000 0.629 93 A CB -1.157 17.852 19.000 0.015 0.000 0.826 93 A HN 0.698 nan 8.150 nan 0.000 0.447 94 N N -0.188 118.521 118.700 0.015 0.000 2.376 94 N HA 0.058 4.798 4.740 0.000 0.000 0.177 94 N C 1.337 176.854 175.510 0.012 0.000 1.024 94 N CA 1.051 54.108 53.050 0.012 0.000 0.893 94 N CB -0.625 37.858 38.487 -0.006 0.000 0.980 94 N HN 0.444 nan 8.380 nan 0.000 0.439 95 L N -0.043 121.178 121.223 -0.003 0.000 2.083 95 L HA -0.065 4.275 4.340 0.000 0.000 0.209 95 L C 2.565 179.446 176.870 0.019 0.000 1.083 95 L CA 1.306 56.115 54.840 -0.052 0.000 0.752 95 L CB -0.516 41.537 42.059 -0.010 0.000 0.899 95 L HN 0.366 nan 8.230 nan 0.000 0.433 96 A N -0.114 122.763 122.820 0.094 0.000 1.877 96 A HA -0.160 4.160 4.320 0.000 0.000 0.216 96 A C 2.530 180.167 177.584 0.090 0.000 1.186 96 A CA 1.674 53.785 52.037 0.124 0.000 0.620 96 A CB -0.722 18.324 19.000 0.077 0.000 0.822 96 A HN 0.391 nan 8.150 nan 0.000 0.443 97 A N -1.538 121.320 122.820 0.064 0.000 1.902 97 A HA -0.122 4.198 4.320 0.000 0.000 0.217 97 A C 2.156 179.782 177.584 0.070 0.000 1.181 97 A CA 1.587 53.659 52.037 0.059 0.000 0.623 97 A CB -0.822 18.207 19.000 0.049 0.000 0.818 97 A HN 0.769 nan 8.150 nan 0.000 0.443 98 Y N -1.383 118.867 120.300 -0.083 0.000 2.163 98 Y HA -0.269 4.281 4.550 0.000 0.000 0.288 98 Y C 2.182 178.023 175.900 -0.099 0.000 1.136 98 Y CA 1.910 59.927 58.100 -0.138 0.000 1.147 98 Y CB -0.318 37.981 38.460 -0.267 0.000 0.987 98 Y HN 0.333 nan 8.280 nan 0.000 0.509 99 Y N 0.575 120.728 120.300 -0.246 0.000 2.365 99 Y HA -0.168 4.382 4.550 0.000 0.000 0.287 99 Y C 2.073 177.815 175.900 -0.263 0.000 1.162 99 Y CA 1.057 58.949 58.100 -0.346 0.000 1.260 99 Y CB -0.888 37.477 38.460 -0.157 0.000 0.976 99 Y HN 0.031 nan 8.280 nan 0.000 0.548 100 S N 0.000 115.682 115.700 -0.029 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 100 S CB 0.000 63.206 63.200 0.009 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517