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 1hnz_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.284 177.300 -0.026 0.000 1.155 2 P CA 0.000 63.076 63.100 -0.039 0.000 0.800 2 P CB 0.000 31.678 31.700 -0.037 0.000 0.726 3 I N 0.455 121.011 120.570 -0.023 0.000 2.390 3 I HA 0.407 4.577 4.170 0.000 0.000 0.283 3 I C 0.775 176.884 176.117 -0.012 0.000 1.016 3 I CA -0.342 60.949 61.300 -0.016 0.000 1.151 3 I CB 1.149 39.139 38.000 -0.016 0.000 1.293 3 I HN 0.459 nan 8.210 nan 0.000 0.458 4 T N 1.663 116.212 114.554 -0.009 0.000 2.795 4 T HA 0.141 4.491 4.350 0.000 0.000 0.314 4 T C 1.132 175.829 174.700 -0.005 0.000 1.069 4 T CA -0.312 61.785 62.100 -0.007 0.000 1.071 4 T CB 0.770 69.636 68.868 -0.004 0.000 0.988 4 T HN 0.601 nan 8.240 nan 0.000 0.543 5 K N 0.798 121.195 120.400 -0.004 0.000 2.152 5 K HA -0.132 4.188 4.320 0.000 0.000 0.206 5 K C 2.340 178.940 176.600 0.000 0.000 1.048 5 K CA 1.548 57.833 56.287 -0.003 0.000 0.933 5 K CB -0.051 32.448 32.500 -0.003 0.000 0.721 5 K HN 0.673 nan 8.250 nan 0.000 0.447 6 E N 1.454 121.654 120.200 0.001 0.000 2.001 6 E HA -0.202 4.148 4.350 0.000 0.000 0.195 6 E C 1.870 178.474 176.600 0.007 0.000 1.002 6 E CA 0.926 57.328 56.400 0.004 0.000 0.819 6 E CB -0.510 29.192 29.700 0.003 0.000 0.769 6 E HN 0.217 nan 8.360 nan 0.000 0.454 7 E N 1.185 121.388 120.200 0.006 0.000 2.172 7 E HA -0.263 4.087 4.350 0.000 0.000 0.213 7 E C 1.969 178.577 176.600 0.014 0.000 1.051 7 E CA 1.592 57.998 56.400 0.009 0.000 0.860 7 E CB -0.243 29.460 29.700 0.004 0.000 0.755 7 E HN 0.275 nan 8.360 nan 0.000 0.462 8 K N 0.467 120.871 120.400 0.007 0.000 1.968 8 K HA -0.142 4.178 4.320 0.000 0.000 0.215 8 K C 2.265 178.875 176.600 0.016 0.000 1.040 8 K CA 1.405 57.696 56.287 0.007 0.000 0.959 8 K CB -0.133 32.366 32.500 -0.002 0.000 0.740 8 K HN 0.024 nan 8.250 nan 0.000 0.443 9 Q N 0.425 120.232 119.800 0.011 0.000 2.268 9 Q HA -0.260 4.080 4.340 0.000 0.000 0.210 9 Q C 1.923 177.937 176.000 0.024 0.000 0.988 9 Q CA 1.813 57.624 55.803 0.014 0.000 0.883 9 Q CB -0.175 28.568 28.738 0.007 0.000 0.911 9 Q HN 0.169 nan 8.270 nan 0.000 0.430 10 K N 0.730 121.145 120.400 0.025 0.000 2.152 10 K HA -0.123 4.197 4.320 0.000 0.000 0.206 10 K C 1.608 178.243 176.600 0.057 0.000 1.048 10 K CA 1.276 57.580 56.287 0.028 0.000 0.933 10 K CB -0.227 32.287 32.500 0.023 0.000 0.721 10 K HN 0.054 nan 8.250 nan 0.000 0.447 11 V N 0.800 120.767 119.914 0.088 0.000 2.379 11 V HA -0.094 4.026 4.120 0.000 0.000 0.243 11 V C 2.262 178.496 176.094 0.233 0.000 1.035 11 V CA 1.471 63.885 62.300 0.189 0.000 1.035 11 V CB -0.327 31.581 31.823 0.142 0.000 0.673 11 V HN 0.255 nan 8.190 nan 0.000 0.457 12 I N 0.075 120.712 120.570 0.112 0.000 2.113 12 I HA -0.396 3.774 4.170 0.000 0.000 0.242 12 I C 2.685 178.848 176.117 0.076 0.000 1.064 12 I CA 1.966 63.314 61.300 0.080 0.000 1.320 12 I CB -0.518 37.495 38.000 0.022 0.000 1.028 12 I HN 0.392 nan 8.210 nan 0.000 0.406 13 Q N 0.221 120.046 119.800 0.041 0.000 2.084 13 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 13 Q C 2.098 178.090 176.000 -0.013 0.000 0.978 13 Q CA 1.568 57.373 55.803 0.004 0.000 0.844 13 Q CB -0.210 28.525 28.738 -0.005 0.000 0.898 13 Q HN 0.328 nan 8.270 nan 0.000 0.426 14 E N -0.004 120.189 120.200 -0.013 0.000 2.333 14 E HA -0.176 4.174 4.350 0.000 0.000 0.200 14 E C 0.645 176.998 176.600 -0.411 0.000 1.010 14 E CA 1.287 57.578 56.400 -0.181 0.000 0.841 14 E CB 0.036 29.627 29.700 -0.181 0.000 0.757 14 E HN 0.357 nan 8.360 nan 0.000 0.508 15 F N -0.852 119.071 119.950 -0.046 0.000 2.699 15 F HA 0.470 4.997 4.527 0.000 0.000 0.295 15 F C 0.946 176.700 175.800 -0.078 0.000 1.052 15 F CA 0.128 58.098 58.000 -0.049 0.000 1.239 15 F CB -0.447 38.528 39.000 -0.042 0.000 1.018 15 F HN -0.049 nan 8.300 nan 0.000 0.627 16 A N 1.849 124.703 122.820 0.057 0.000 2.600 16 A HA -0.070 4.250 4.320 0.000 0.000 0.244 16 A C 1.440 178.928 177.584 -0.160 0.000 1.016 16 A CA -0.053 51.914 52.037 -0.116 0.000 0.778 16 A CB 0.151 19.048 19.000 -0.172 0.000 0.920 16 A HN 0.294 nan 8.150 nan 0.000 0.513 17 R N 1.055 121.406 120.500 -0.248 0.000 2.241 17 R HA -0.039 4.301 4.340 0.000 0.000 0.224 17 R C -0.207 176.123 176.300 0.051 0.000 1.101 17 R CA 1.265 57.319 56.100 -0.077 0.000 0.995 17 R CB -0.959 29.374 30.300 0.055 0.000 0.870 17 R HN 0.917 nan 8.270 nan 0.000 0.463 18 F N -3.712 116.258 119.950 0.033 0.000 2.769 18 F HA 0.408 4.935 4.527 0.000 0.000 0.313 18 F C -3.130 172.683 175.800 0.022 0.000 1.146 18 F CA -3.442 54.571 58.000 0.023 0.000 0.934 18 F CB 0.365 39.377 39.000 0.021 0.000 1.283 18 F HN -0.324 nan 8.300 nan 0.000 0.443 19 P HA 0.308 nan 4.420 nan 0.000 0.258 19 P C 0.739 178.156 177.300 0.195 0.000 1.172 19 P CA 2.101 65.281 63.100 0.132 0.000 0.762 19 P CB 0.438 32.213 31.700 0.126 0.000 0.764 20 G N 2.741 111.574 108.800 0.055 0.000 2.213 20 G HA2 -0.211 3.749 3.960 0.000 0.000 0.226 20 G HA3 -0.211 3.749 3.960 0.000 0.000 0.226 20 G C 0.158 175.045 174.900 -0.023 0.000 0.992 20 G CA -0.134 45.015 45.100 0.081 0.000 0.632 20 G HN 0.636 nan 8.290 nan 0.000 0.511 21 D N 1.827 122.007 120.400 -0.365 0.000 2.357 21 D HA 0.399 5.039 4.640 0.000 0.000 0.265 21 D C 1.817 177.979 176.300 -0.230 0.000 1.334 21 D CA 1.027 54.682 54.000 -0.575 0.000 0.984 21 D CB 0.560 40.687 40.800 -1.122 0.000 1.077 21 D HN 0.406 nan 8.370 nan 0.000 0.514 22 T N 0.082 114.575 114.554 -0.101 0.000 3.039 22 T HA 0.171 4.521 4.350 0.000 0.000 0.250 22 T C 1.227 175.899 174.700 -0.046 0.000 1.052 22 T CA 0.339 62.406 62.100 -0.054 0.000 1.125 22 T CB 0.261 69.118 68.868 -0.018 0.000 0.908 22 T HN 0.286 nan 8.240 nan 0.000 0.473 23 G N 1.019 109.796 108.800 -0.038 0.000 4.904 23 G HA2 0.519 4.479 3.960 0.000 0.000 0.265 23 G HA3 0.519 4.479 3.960 0.000 0.000 0.265 23 G C -0.209 174.684 174.900 -0.012 0.000 1.227 23 G CA -0.409 44.676 45.100 -0.025 0.000 0.926 23 G HN 0.367 nan 8.290 nan 0.000 0.581 24 S N -0.587 115.099 115.700 -0.024 0.000 2.625 24 S HA 0.316 4.786 4.470 0.000 0.000 0.262 24 S C 1.842 176.459 174.600 0.028 0.000 1.223 24 S CA -0.021 58.189 58.200 0.017 0.000 0.993 24 S CB 0.875 64.075 63.200 0.000 0.000 1.051 24 S HN 0.287 nan 8.310 nan 0.000 0.562 25 T N 1.451 116.050 114.554 0.075 0.000 2.978 25 T HA 0.004 4.354 4.350 0.000 0.000 0.262 25 T C 1.526 176.251 174.700 0.043 0.000 1.063 25 T CA 0.925 63.076 62.100 0.085 0.000 1.140 25 T CB -0.238 68.743 68.868 0.189 0.000 0.886 25 T HN 0.431 nan 8.240 nan 0.000 0.470 26 E N 1.031 121.261 120.200 0.050 0.000 2.077 26 E HA -0.061 4.289 4.350 0.000 0.000 0.193 26 E C 2.310 178.853 176.600 -0.094 0.000 0.989 26 E CA 0.643 57.063 56.400 0.033 0.000 0.800 26 E CB -0.634 29.151 29.700 0.141 0.000 0.746 26 E HN 0.245 nan 8.360 nan 0.000 0.452 27 V N 0.822 120.706 119.914 -0.050 0.000 2.216 27 V HA -0.340 3.780 4.120 0.000 0.000 0.243 27 V C 2.300 178.296 176.094 -0.163 0.000 1.044 27 V CA 2.130 64.369 62.300 -0.102 0.000 0.995 27 V CB -0.802 30.993 31.823 -0.047 0.000 0.633 27 V HN 0.252 nan 8.190 nan 0.000 0.446 28 Q N -0.375 119.368 119.800 -0.094 0.000 2.082 28 Q HA -0.243 4.097 4.340 0.000 0.000 0.211 28 Q C 2.302 178.232 176.000 -0.118 0.000 1.002 28 Q CA 2.472 58.223 55.803 -0.086 0.000 0.868 28 Q CB -0.488 28.222 28.738 -0.047 0.000 0.931 28 Q HN 0.559 nan 8.270 nan 0.000 0.414 29 V N 0.603 120.444 119.914 -0.121 0.000 2.469 29 V HA -0.311 3.809 4.120 0.000 0.000 0.251 29 V C 2.142 178.087 176.094 -0.248 0.000 1.064 29 V CA 1.685 63.904 62.300 -0.134 0.000 1.066 29 V CB -1.035 30.735 31.823 -0.089 0.000 0.667 29 V HN 0.436 nan 8.190 nan 0.000 0.461 30 A N 0.251 122.811 122.820 -0.434 0.000 1.835 30 A HA -0.157 4.163 4.320 0.000 0.000 0.215 30 A C 2.079 179.463 177.584 -0.332 0.000 1.199 30 A CA 1.921 53.555 52.037 -0.672 0.000 0.615 30 A CB -0.674 17.558 19.000 -1.280 0.000 0.838 30 A HN 0.422 nan 8.150 nan 0.000 0.444 31 L N -0.179 120.907 121.223 -0.228 0.000 2.081 31 L HA -0.193 4.147 4.340 0.000 0.000 0.212 31 L C 2.499 179.311 176.870 -0.097 0.000 1.080 31 L CA 1.330 56.097 54.840 -0.122 0.000 0.754 31 L CB -0.748 41.259 42.059 -0.086 0.000 0.893 31 L HN 0.359 nan 8.230 nan 0.000 0.433 32 L N -1.221 119.941 121.223 -0.102 0.000 2.017 32 L HA -0.213 4.127 4.340 0.000 0.000 0.208 32 L C 2.465 179.293 176.870 -0.070 0.000 1.073 32 L CA 1.658 56.453 54.840 -0.074 0.000 0.745 32 L CB -0.845 41.174 42.059 -0.065 0.000 0.894 32 L HN 0.299 nan 8.230 nan 0.000 0.432 33 T N 0.313 114.813 114.554 -0.091 0.000 2.803 33 T HA -0.215 4.135 4.350 0.000 0.000 0.269 33 T C 1.847 176.516 174.700 -0.053 0.000 1.052 33 T CA 1.071 63.128 62.100 -0.072 0.000 1.136 33 T CB -0.171 68.643 68.868 -0.091 0.000 0.864 33 T HN 0.243 nan 8.240 nan 0.000 0.467 34 L N 0.649 121.836 121.223 -0.061 0.000 1.988 34 L HA -0.106 4.234 4.340 0.000 0.000 0.207 34 L C 2.816 179.670 176.870 -0.028 0.000 1.071 34 L CA 1.501 56.320 54.840 -0.035 0.000 0.744 34 L CB -0.194 41.844 42.059 -0.036 0.000 0.893 34 L HN 0.139 nan 8.230 nan 0.000 0.433 35 R N -0.077 120.402 120.500 -0.034 0.000 2.083 35 R HA -0.193 4.147 4.340 0.000 0.000 0.237 35 R C 2.243 178.529 176.300 -0.024 0.000 1.137 35 R CA 1.816 57.898 56.100 -0.029 0.000 0.951 35 R CB -0.584 29.696 30.300 -0.034 0.000 0.851 35 R HN 0.415 nan 8.270 nan 0.000 0.434 36 I N 1.269 121.822 120.570 -0.029 0.000 2.315 36 I HA -0.330 3.840 4.170 0.000 0.000 0.251 36 I C 1.653 177.761 176.117 -0.016 0.000 1.125 36 I CA 1.521 62.805 61.300 -0.028 0.000 1.392 36 I CB -0.290 37.690 38.000 -0.033 0.000 1.065 36 I HN 0.325 nan 8.210 nan 0.000 0.424 37 N N -0.207 118.485 118.700 -0.012 0.000 2.173 37 N HA -0.112 4.628 4.740 0.000 0.000 0.184 37 N C 1.908 177.424 175.510 0.009 0.000 1.025 37 N CA 0.487 53.536 53.050 -0.001 0.000 0.852 37 N CB 0.057 38.543 38.487 -0.001 0.000 0.998 37 N HN 0.149 nan 8.380 nan 0.000 0.427 38 R N 1.401 121.904 120.500 0.005 0.000 2.094 38 R HA -0.134 4.206 4.340 0.000 0.000 0.239 38 R C 2.304 178.626 176.300 0.037 0.000 1.137 38 R CA 0.881 56.988 56.100 0.012 0.000 0.943 38 R CB -1.324 28.973 30.300 -0.005 0.000 0.850 38 R HN 0.336 nan 8.270 nan 0.000 0.433 39 L N 0.814 122.055 121.223 0.031 0.000 1.989 39 L HA -0.166 4.174 4.340 0.000 0.000 0.211 39 L C 2.111 179.026 176.870 0.076 0.000 1.071 39 L CA 1.647 56.529 54.840 0.070 0.000 0.749 39 L CB -0.292 41.785 42.059 0.031 0.000 0.890 39 L HN 0.093 nan 8.230 nan 0.000 0.431 40 S N -0.661 115.056 115.700 0.029 0.000 2.442 40 S HA -0.195 4.275 4.470 0.000 0.000 0.236 40 S C 1.652 176.270 174.600 0.030 0.000 1.007 40 S CA 1.243 59.454 58.200 0.019 0.000 0.965 40 S CB -0.195 63.008 63.200 0.006 0.000 0.773 40 S HN 0.446 nan 8.310 nan 0.000 0.504 41 E N 1.463 121.689 120.200 0.044 0.000 2.051 41 E HA -0.139 4.211 4.350 0.000 0.000 0.189 41 E C 1.793 178.435 176.600 0.070 0.000 0.979 41 E CA 1.339 57.768 56.400 0.049 0.000 0.803 41 E CB -0.433 29.295 29.700 0.046 0.000 0.761 41 E HN 0.664 nan 8.360 nan 0.000 0.451 42 H N 0.136 119.194 119.070 -0.020 0.000 2.387 42 H HA -0.014 4.542 4.556 0.000 0.000 0.299 42 H C 1.576 176.898 175.328 -0.010 0.000 1.099 42 H CA 1.882 57.892 56.048 -0.062 0.000 1.315 42 H CB -0.260 29.429 29.762 -0.121 0.000 1.380 42 H HN 0.220 nan 8.280 nan 0.000 0.513 43 L N 0.149 121.232 121.223 -0.233 0.000 2.599 43 L HA -0.004 4.336 4.340 0.000 0.000 0.230 43 L C 2.081 178.913 176.870 -0.063 0.000 1.141 43 L CA 0.231 54.937 54.840 -0.223 0.000 0.877 43 L CB -0.197 41.829 42.059 -0.055 0.000 1.009 43 L HN 0.198 nan 8.230 nan 0.000 0.447 44 K N 0.126 120.515 120.400 -0.017 0.000 2.147 44 K HA -0.036 4.284 4.320 0.000 0.000 0.205 44 K C 1.028 177.638 176.600 0.017 0.000 1.049 44 K CA 0.907 57.202 56.287 0.013 0.000 0.936 44 K CB -0.050 32.466 32.500 0.027 0.000 0.722 44 K HN 0.176 nan 8.250 nan 0.000 0.446 45 V N -0.431 119.509 119.914 0.044 0.000 3.547 45 V HA 0.088 4.208 4.120 0.000 0.000 0.289 45 V C 0.071 176.214 176.094 0.083 0.000 1.226 45 V CA -0.742 61.608 62.300 0.083 0.000 0.966 45 V CB 0.139 32.107 31.823 0.242 0.000 1.255 45 V HN 0.345 nan 8.190 nan 0.000 0.466 46 H N -0.718 118.277 119.070 -0.125 0.000 2.404 46 H HA -0.185 4.371 4.556 0.000 0.000 0.323 46 H C 1.182 176.397 175.328 -0.189 0.000 1.029 46 H CA 0.863 56.816 56.048 -0.158 0.000 1.111 46 H CB -1.621 28.013 29.762 -0.214 0.000 1.524 46 H HN 0.551 nan 8.280 nan 0.000 0.394 47 K N 0.496 120.861 120.400 -0.059 0.000 2.147 47 K HA -0.137 4.183 4.320 0.000 0.000 0.205 47 K C 1.750 178.252 176.600 -0.165 0.000 1.049 47 K CA 1.385 57.633 56.287 -0.065 0.000 0.936 47 K CB -0.005 32.474 32.500 -0.036 0.000 0.722 47 K HN 0.434 nan 8.250 nan 0.000 0.446 48 K N 0.981 121.251 120.400 -0.217 0.000 2.365 48 K HA -0.087 4.233 4.320 0.000 0.000 0.199 48 K C 0.604 176.879 176.600 -0.543 0.000 1.045 48 K CA 0.456 56.479 56.287 -0.439 0.000 0.962 48 K CB 0.013 32.376 32.500 -0.228 0.000 0.759 48 K HN 0.055 nan 8.250 nan 0.000 0.469 49 D N 1.250 121.518 120.400 -0.219 0.000 2.597 49 D HA -0.070 4.570 4.640 0.000 0.000 0.228 49 D C 0.736 177.052 176.300 0.026 0.000 1.120 49 D CA 0.270 54.239 54.000 -0.051 0.000 1.083 49 D CB 0.004 40.857 40.800 0.089 0.000 1.116 49 D HN 0.199 nan 8.370 nan 0.000 0.487 50 H N 1.491 120.655 119.070 0.156 0.000 2.357 50 H HA -0.105 4.451 4.556 0.000 0.000 0.301 50 H C 1.329 176.794 175.328 0.228 0.000 1.082 50 H CA 1.070 57.209 56.048 0.153 0.000 1.342 50 H CB -0.152 29.674 29.762 0.107 0.000 1.389 50 H HN 0.529 nan 8.280 nan 0.000 0.511 51 H N 0.565 119.753 119.070 0.197 0.000 2.321 51 H HA -0.110 4.446 4.556 0.000 0.000 0.295 51 H C 2.493 177.903 175.328 0.137 0.000 1.102 51 H CA 1.796 57.928 56.048 0.140 0.000 1.266 51 H CB -0.284 29.536 29.762 0.098 0.000 1.363 51 H HN 0.148 nan 8.280 nan 0.000 0.492 52 S N -0.694 115.172 115.700 0.276 0.000 2.399 52 S HA -0.197 4.273 4.470 0.000 0.000 0.231 52 S C 2.038 176.745 174.600 0.178 0.000 1.022 52 S CA 0.917 59.238 58.200 0.203 0.000 0.983 52 S CB -0.276 63.075 63.200 0.252 0.000 0.803 52 S HN 0.586 nan 8.310 nan 0.000 0.480 53 H N 1.853 120.996 119.070 0.121 0.000 2.387 53 H HA -0.054 4.502 4.556 0.000 0.000 0.299 53 H C 2.430 177.792 175.328 0.058 0.000 1.099 53 H CA 1.738 57.840 56.048 0.089 0.000 1.315 53 H CB -0.153 29.677 29.762 0.112 0.000 1.380 53 H HN 0.311 nan 8.280 nan 0.000 0.513 54 R N 0.144 120.748 120.500 0.174 0.000 2.097 54 R HA -0.133 4.207 4.340 0.000 0.000 0.236 54 R C 2.661 178.963 176.300 0.002 0.000 1.135 54 R CA 1.715 57.864 56.100 0.082 0.000 0.934 54 R CB -0.839 29.487 30.300 0.043 0.000 0.846 54 R HN 0.410 nan 8.270 nan 0.000 0.431 55 G N 1.564 110.371 108.800 0.012 0.000 2.503 55 G HA2 -0.326 3.634 3.960 0.000 0.000 0.221 55 G HA3 -0.326 3.634 3.960 0.000 0.000 0.221 55 G C 1.336 176.210 174.900 -0.044 0.000 1.131 55 G CA 1.078 46.173 45.100 -0.008 0.000 0.756 55 G HN 0.367 nan 8.290 nan 0.000 0.572 56 L N -0.082 121.086 121.223 -0.092 0.000 1.976 56 L HA 0.026 4.366 4.340 0.000 0.000 0.209 56 L C 2.614 179.404 176.870 -0.134 0.000 1.071 56 L CA 1.524 56.278 54.840 -0.144 0.000 0.746 56 L CB -0.683 41.205 42.059 -0.286 0.000 0.890 56 L HN 0.127 nan 8.230 nan 0.000 0.432 57 L N -0.660 120.465 121.223 -0.163 0.000 2.089 57 L HA -0.275 4.065 4.340 0.000 0.000 0.213 57 L C 2.516 179.361 176.870 -0.043 0.000 1.079 57 L CA 2.007 56.798 54.840 -0.083 0.000 0.758 57 L CB -0.878 41.163 42.059 -0.029 0.000 0.891 57 L HN 0.371 nan 8.230 nan 0.000 0.433 58 M N -2.072 117.506 119.600 -0.038 0.000 2.077 58 M HA -0.236 4.244 4.480 0.000 0.000 0.261 58 M C 2.321 178.605 176.300 -0.027 0.000 1.070 58 M CA 1.756 57.041 55.300 -0.025 0.000 1.125 58 M CB -0.531 32.057 32.600 -0.020 0.000 1.339 58 M HN 0.245 nan 8.290 nan 0.000 0.409 59 M N -0.218 119.361 119.600 -0.035 0.000 2.086 59 M HA -0.149 4.331 4.480 0.000 0.000 0.261 59 M C 2.186 178.468 176.300 -0.031 0.000 1.067 59 M CA 1.226 56.505 55.300 -0.034 0.000 1.116 59 M CB -0.732 31.845 32.600 -0.038 0.000 1.348 59 M HN 0.067 nan 8.290 nan 0.000 0.407 60 V N 0.635 120.527 119.914 -0.037 0.000 2.392 60 V HA -0.206 3.914 4.120 0.000 0.000 0.249 60 V C 2.524 178.609 176.094 -0.014 0.000 1.059 60 V CA 2.097 64.381 62.300 -0.028 0.000 1.051 60 V CB -1.789 30.014 31.823 -0.034 0.000 0.658 60 V HN 0.645 nan 8.190 nan 0.000 0.455 61 G N -0.871 107.920 108.800 -0.014 0.000 2.505 61 G HA2 -0.325 3.635 3.960 0.000 0.000 0.214 61 G HA3 -0.325 3.635 3.960 0.000 0.000 0.214 61 G C 1.433 176.331 174.900 -0.004 0.000 1.237 61 G CA 0.932 46.029 45.100 -0.006 0.000 0.802 61 G HN 0.447 nan 8.290 nan 0.000 0.549 62 Q N 0.414 120.208 119.800 -0.010 0.000 2.224 62 Q HA -0.205 4.135 4.340 0.000 0.000 0.213 62 Q C 2.400 178.397 176.000 -0.005 0.000 0.998 62 Q CA 2.280 58.076 55.803 -0.012 0.000 0.895 62 Q CB -0.374 28.353 28.738 -0.019 0.000 0.926 62 Q HN 0.596 nan 8.270 nan 0.000 0.417 63 R N -0.508 119.988 120.500 -0.006 0.000 2.064 63 R HA -0.105 4.235 4.340 0.000 0.000 0.228 63 R C 2.333 178.648 176.300 0.025 0.000 1.144 63 R CA 1.710 57.810 56.100 0.000 0.000 0.932 63 R CB -0.227 30.067 30.300 -0.011 0.000 0.833 63 R HN 0.385 nan 8.270 nan 0.000 0.429 64 R N -0.026 120.490 120.500 0.028 0.000 2.159 64 R HA -0.147 4.194 4.340 0.000 0.000 0.237 64 R C 2.324 178.654 176.300 0.049 0.000 1.131 64 R CA 1.532 57.661 56.100 0.048 0.000 0.982 64 R CB -0.532 29.791 30.300 0.039 0.000 0.868 64 R HN 0.214 nan 8.270 nan 0.000 0.453 65 R N 1.132 121.653 120.500 0.034 0.000 2.115 65 R HA 0.030 4.370 4.340 0.000 0.000 0.230 65 R C 2.131 178.469 176.300 0.062 0.000 1.111 65 R CA 0.940 57.061 56.100 0.036 0.000 0.976 65 R CB -0.039 30.271 30.300 0.016 0.000 0.870 65 R HN 0.260 nan 8.270 nan 0.000 0.445 66 L N 0.076 121.336 121.223 0.063 0.000 2.131 66 L HA -0.097 4.243 4.340 0.000 0.000 0.206 66 L C 2.187 179.152 176.870 0.159 0.000 1.087 66 L CA 0.826 55.726 54.840 0.100 0.000 0.767 66 L CB -0.289 41.805 42.059 0.059 0.000 0.917 66 L HN 0.267 nan 8.230 nan 0.000 0.441 67 L N -0.371 120.930 121.223 0.130 0.000 2.017 67 L HA -0.227 4.113 4.340 0.000 0.000 0.208 67 L C 2.831 179.748 176.870 0.078 0.000 1.073 67 L CA 1.188 56.138 54.840 0.182 0.000 0.745 67 L CB -0.586 41.618 42.059 0.241 0.000 0.894 67 L HN 0.275 nan 8.230 nan 0.000 0.432 68 R N -0.229 120.299 120.500 0.048 0.000 2.112 68 R HA -0.298 4.042 4.340 0.000 0.000 0.242 68 R C 2.526 178.805 176.300 -0.034 0.000 1.137 68 R CA 2.438 58.522 56.100 -0.027 0.000 0.944 68 R CB -0.711 29.598 30.300 0.013 0.000 0.857 68 R HN 0.344 nan 8.270 nan 0.000 0.435 69 Y N 1.033 121.302 120.300 -0.051 0.000 2.165 69 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 69 Y C 2.067 177.938 175.900 -0.048 0.000 1.155 69 Y CA 1.598 59.673 58.100 -0.042 0.000 1.164 69 Y CB -0.367 38.084 38.460 -0.016 0.000 0.978 69 Y HN 0.130 nan 8.280 nan 0.000 0.513 70 L N 1.052 122.182 121.223 -0.156 0.000 1.961 70 L HA -0.241 4.099 4.340 0.000 0.000 0.210 70 L C 2.360 179.060 176.870 -0.282 0.000 1.072 70 L CA 2.432 57.152 54.840 -0.201 0.000 0.749 70 L CB -1.512 40.605 42.059 0.097 0.000 0.889 70 L HN 0.444 nan 8.230 nan 0.000 0.432 71 Q N 0.158 119.692 119.800 -0.443 0.000 2.449 71 Q HA -0.269 4.071 4.340 0.000 0.000 0.214 71 Q C 2.106 177.859 176.000 -0.412 0.000 0.986 71 Q CA 1.643 56.990 55.803 -0.760 0.000 0.893 71 Q CB 0.013 27.755 28.738 -1.659 0.000 0.940 71 Q HN 0.539 nan 8.270 nan 0.000 0.477 72 R N -0.688 119.608 120.500 -0.340 0.000 2.105 72 R HA -0.029 4.311 4.340 0.000 0.000 0.214 72 R C 1.827 177.978 176.300 -0.248 0.000 1.091 72 R CA 0.751 56.700 56.100 -0.252 0.000 1.007 72 R CB 0.213 30.392 30.300 -0.202 0.000 0.912 72 R HN 0.059 nan 8.270 nan 0.000 0.450 73 E N 0.612 120.590 120.200 -0.371 0.000 2.021 73 E HA -0.069 4.281 4.350 0.000 0.000 0.189 73 E C -0.169 176.330 176.600 -0.169 0.000 0.980 73 E CA 0.999 57.218 56.400 -0.302 0.000 0.803 73 E CB 0.015 29.428 29.700 -0.478 0.000 0.766 73 E HN 0.240 nan 8.360 nan 0.000 0.449 74 D N 0.145 120.455 120.400 -0.150 0.000 2.420 74 D HA 0.105 4.745 4.640 0.000 0.000 0.255 74 D C -1.970 174.318 176.300 -0.020 0.000 1.185 74 D CA -2.080 51.885 54.000 -0.058 0.000 0.904 74 D CB 1.524 42.313 40.800 -0.019 0.000 1.102 74 D HN -0.169 nan 8.370 nan 0.000 0.534 75 P HA -0.161 nan 4.420 nan 0.000 0.221 75 P C 0.981 178.352 177.300 0.118 0.000 1.145 75 P CA 0.777 63.894 63.100 0.029 0.000 0.795 75 P CB 0.855 32.556 31.700 0.002 0.000 0.775 76 E N 1.081 121.325 120.200 0.073 0.000 2.016 76 E HA -0.099 4.251 4.350 0.000 0.000 0.190 76 E C 2.311 178.964 176.600 0.088 0.000 0.985 76 E CA 1.142 57.585 56.400 0.073 0.000 0.802 76 E CB -0.792 28.934 29.700 0.043 0.000 0.762 76 E HN 0.014 nan 8.360 nan 0.000 0.448 77 R N -0.726 119.824 120.500 0.083 0.000 2.154 77 R HA -0.222 4.118 4.340 0.000 0.000 0.248 77 R C 2.289 178.662 176.300 0.122 0.000 1.155 77 R CA 1.555 57.709 56.100 0.090 0.000 0.979 77 R CB -0.605 29.746 30.300 0.086 0.000 0.869 77 R HN 0.297 nan 8.270 nan 0.000 0.452 78 Y N 1.538 121.841 120.300 0.005 0.000 2.062 78 Y HA -0.244 4.306 4.550 0.000 0.000 0.272 78 Y C 2.274 178.183 175.900 0.015 0.000 1.117 78 Y CA 1.596 59.699 58.100 0.005 0.000 1.095 78 Y CB -0.383 38.070 38.460 -0.013 0.000 0.985 78 Y HN -0.175 nan 8.280 nan 0.000 0.479 79 R N 0.304 120.778 120.500 -0.043 0.000 2.154 79 R HA -0.236 4.104 4.340 0.000 0.000 0.248 79 R C 2.441 178.674 176.300 -0.111 0.000 1.155 79 R CA 1.359 57.374 56.100 -0.141 0.000 0.979 79 R CB -0.773 29.527 30.300 0.000 0.000 0.869 79 R HN 0.505 nan 8.270 nan 0.000 0.452 80 A N 1.085 123.882 122.820 -0.038 0.000 1.858 80 A HA -0.151 4.169 4.320 0.000 0.000 0.216 80 A C 2.149 179.725 177.584 -0.013 0.000 1.190 80 A CA 1.157 53.186 52.037 -0.012 0.000 0.617 80 A CB -0.640 18.373 19.000 0.023 0.000 0.827 80 A HN 0.313 nan 8.150 nan 0.000 0.443 81 L N -0.456 120.760 121.223 -0.011 0.000 2.046 81 L HA -0.171 4.169 4.340 0.000 0.000 0.208 81 L C 2.471 179.316 176.870 -0.042 0.000 1.077 81 L CA 1.373 56.228 54.840 0.025 0.000 0.747 81 L CB -0.259 41.819 42.059 0.031 0.000 0.896 81 L HN 0.451 nan 8.230 nan 0.000 0.432 82 I N -0.401 120.051 120.570 -0.197 0.000 2.090 82 I HA -0.319 3.852 4.170 0.000 0.000 0.236 82 I C 2.618 178.674 176.117 -0.101 0.000 1.064 82 I CA 1.585 62.760 61.300 -0.210 0.000 1.324 82 I CB -0.616 37.146 38.000 -0.398 0.000 1.044 82 I HN 0.387 nan 8.210 nan 0.000 0.399 83 E N 1.750 121.891 120.200 -0.097 0.000 2.147 83 E HA -0.319 4.031 4.350 0.000 0.000 0.199 83 E C 1.999 178.590 176.600 -0.015 0.000 1.005 83 E CA 1.860 58.231 56.400 -0.049 0.000 0.810 83 E CB -0.055 29.619 29.700 -0.043 0.000 0.736 83 E HN 0.401 nan 8.360 nan 0.000 0.460 84 K N 0.201 120.605 120.400 0.008 0.000 1.975 84 K HA -0.087 4.233 4.320 0.000 0.000 0.217 84 K C 2.580 179.240 176.600 0.100 0.000 1.037 84 K CA 1.205 57.524 56.287 0.054 0.000 0.971 84 K CB -0.375 32.183 32.500 0.096 0.000 0.749 84 K HN 0.120 nan 8.250 nan 0.000 0.444 85 L N -0.173 121.146 121.223 0.160 0.000 2.103 85 L HA -0.212 4.128 4.340 0.000 0.000 0.215 85 L C 1.099 178.000 176.870 0.051 0.000 1.080 85 L CA 1.559 56.474 54.840 0.124 0.000 0.764 85 L CB -0.610 41.460 42.059 0.017 0.000 0.890 85 L HN 0.892 nan 8.230 nan 0.000 0.435 86 G N -0.088 108.723 108.800 0.017 0.000 2.270 86 G HA2 -0.215 3.745 3.960 0.000 0.000 0.224 86 G HA3 -0.215 3.745 3.960 0.000 0.000 0.224 86 G C -0.133 174.760 174.900 -0.011 0.000 1.079 86 G CA -0.232 44.869 45.100 0.002 0.000 0.807 86 G HN 0.233 nan 8.290 nan 0.000 0.492 87 I N -0.478 120.075 120.570 -0.028 0.000 2.783 87 I HA 0.663 4.833 4.170 0.000 0.000 0.312 87 I C 1.509 177.609 176.117 -0.029 0.000 0.988 87 I CA -0.941 60.341 61.300 -0.029 0.000 1.182 87 I CB 1.267 39.244 38.000 -0.038 0.000 1.368 87 I HN 0.359 nan 8.210 nan 0.000 0.511 88 R N 2.134 122.628 120.500 -0.010 0.000 3.528 88 R HA -0.130 4.210 4.340 0.000 0.000 0.115 88 R C 0.528 176.830 176.300 0.003 0.000 0.737 88 R CA 0.830 56.931 56.100 0.001 0.000 1.165 88 R CB -2.093 28.202 30.300 -0.008 0.000 0.804 88 R HN 1.231 nan 8.270 nan 0.000 0.627 89 G N 0.000 108.800 108.800 -0.000 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.102 45.100 0.002 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925