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 2p58_1_C DATA FIRST_RESID 3 DATA SEQUENCE YKLNVLLAEI ALIGTGNHYH EEANCIAEWL HLKGEEEAVQ LIRLSSLXNR DATA SEQUENCE GDYASALQQG NKLAYPDLEP WLALCEYRLG LGSALESRLN RLARSQDPRI DATA SEQUENCE QTFVNGXREQ LK 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.910 175.900 0.016 0.000 1.272 3 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 3 Y CB 0.000 38.468 38.460 0.013 0.000 1.050 4 K N 2.293 122.803 120.400 0.182 0.000 2.350 4 K HA 0.164 4.486 4.320 0.004 0.000 0.279 4 K C 0.670 177.355 176.600 0.141 0.000 1.027 4 K CA -0.384 55.976 56.287 0.121 0.000 0.969 4 K CB 1.016 33.570 32.500 0.089 0.000 0.954 4 K HN 0.572 nan 8.250 nan 0.000 0.474 5 L N 3.708 124.999 121.223 0.113 0.000 2.013 5 L HA -0.259 4.083 4.340 0.004 0.000 0.212 5 L C 1.362 178.301 176.870 0.116 0.000 1.073 5 L CA 1.984 56.886 54.840 0.103 0.000 0.753 5 L CB -0.436 41.680 42.059 0.095 0.000 0.890 5 L HN 0.651 nan 8.230 nan 0.000 0.432 6 N N -0.985 117.798 118.700 0.139 0.000 2.309 6 N HA -0.108 4.634 4.740 0.004 0.000 0.182 6 N C 1.863 177.427 175.510 0.091 0.000 1.018 6 N CA 1.401 54.538 53.050 0.145 0.000 0.876 6 N CB -0.286 38.268 38.487 0.112 0.000 0.972 6 N HN 0.281 nan 8.380 nan 0.000 0.434 7 V N 1.219 121.186 119.914 0.089 0.000 2.358 7 V HA -0.146 3.976 4.120 0.004 0.000 0.246 7 V C 2.325 178.450 176.094 0.051 0.000 1.047 7 V CA 0.876 63.228 62.300 0.086 0.000 1.035 7 V CB -0.460 31.449 31.823 0.142 0.000 0.658 7 V HN 0.178 nan 8.190 nan 0.000 0.452 8 L N -0.182 121.058 121.223 0.028 0.000 2.012 8 L HA -0.159 4.183 4.340 0.004 0.000 0.210 8 L C 2.207 179.024 176.870 -0.088 0.000 1.073 8 L CA 1.944 56.698 54.840 -0.144 0.000 0.748 8 L CB -0.604 41.363 42.059 -0.153 0.000 0.891 8 L HN 0.200 nan 8.230 nan 0.000 0.431 9 L N -0.685 120.534 121.223 -0.007 0.000 2.042 9 L HA -0.213 4.129 4.340 0.004 0.000 0.210 9 L C 2.681 179.563 176.870 0.020 0.000 1.076 9 L CA 1.279 56.131 54.840 0.020 0.000 0.749 9 L CB -0.999 41.123 42.059 0.105 0.000 0.893 9 L HN 0.405 nan 8.230 nan 0.000 0.432 10 A N -0.200 122.636 122.820 0.026 0.000 1.902 10 A HA -0.221 4.101 4.320 0.004 0.000 0.217 10 A C 2.183 179.761 177.584 -0.009 0.000 1.181 10 A CA 1.685 53.727 52.037 0.008 0.000 0.623 10 A CB -0.434 18.566 19.000 -0.000 0.000 0.818 10 A HN 0.454 nan 8.150 nan 0.000 0.443 11 E N -0.511 119.675 120.200 -0.023 0.000 2.106 11 E HA -0.121 4.231 4.350 0.004 0.000 0.192 11 E C 1.883 178.458 176.600 -0.041 0.000 0.984 11 E CA 1.061 57.442 56.400 -0.031 0.000 0.806 11 E CB -0.246 29.420 29.700 -0.057 0.000 0.750 11 E HN 0.704 nan 8.360 nan 0.000 0.458 12 I N 1.065 121.600 120.570 -0.058 0.000 2.315 12 I HA -0.232 3.940 4.170 0.004 0.000 0.248 12 I C 2.539 178.643 176.117 -0.021 0.000 1.117 12 I CA 0.742 62.011 61.300 -0.051 0.000 1.404 12 I CB -0.240 37.720 38.000 -0.066 0.000 1.071 12 I HN 0.059 nan 8.210 nan 0.000 0.419 13 A N 0.922 123.737 122.820 -0.008 0.000 1.940 13 A HA -0.172 4.150 4.320 0.004 0.000 0.219 13 A C 2.284 179.871 177.584 0.005 0.000 1.176 13 A CA 1.427 53.468 52.037 0.006 0.000 0.631 13 A CB -0.797 18.213 19.000 0.016 0.000 0.814 13 A HN 0.386 nan 8.150 nan 0.000 0.446 14 L N -0.744 120.480 121.223 0.002 0.000 2.093 14 L HA -0.149 4.193 4.340 0.004 0.000 0.208 14 L C 2.438 179.312 176.870 0.007 0.000 1.085 14 L CA 1.073 55.919 54.840 0.011 0.000 0.755 14 L CB -0.455 41.615 42.059 0.018 0.000 0.904 14 L HN 0.375 nan 8.230 nan 0.000 0.435 15 I N -0.239 120.331 120.570 0.000 0.000 2.286 15 I HA -0.213 3.959 4.170 0.004 0.000 0.248 15 I C 2.611 178.728 176.117 0.000 0.000 1.115 15 I CA 1.376 62.676 61.300 0.000 0.000 1.392 15 I CB -0.780 37.218 38.000 -0.003 0.000 1.065 15 I HN 0.274 nan 8.210 nan 0.000 0.418 16 G N 0.654 109.460 108.800 0.010 0.000 2.440 16 G HA2 -0.307 3.655 3.960 0.004 0.000 0.218 16 G HA3 -0.307 3.655 3.960 0.004 0.000 0.218 16 G C 1.730 176.560 174.900 -0.117 0.000 1.154 16 G CA 1.541 46.658 45.100 0.027 0.000 0.767 16 G HN 0.463 nan 8.290 nan 0.000 0.552 17 T N -1.765 112.737 114.554 -0.087 0.000 2.962 17 T HA 0.140 4.492 4.350 0.004 0.000 0.270 17 T C 2.179 176.809 174.700 -0.117 0.000 1.088 17 T CA 1.441 63.484 62.100 -0.096 0.000 1.127 17 T CB -0.098 68.812 68.868 0.071 0.000 0.883 17 T HN 0.243 nan 8.240 nan 0.000 0.493 18 G N 0.390 109.121 108.800 -0.115 0.000 3.042 18 G HA2 0.162 4.124 3.960 0.004 0.000 0.212 18 G HA3 0.162 4.124 3.960 0.004 0.000 0.212 18 G C 0.952 175.678 174.900 -0.289 0.000 1.166 18 G CA -0.395 44.623 45.100 -0.136 0.000 0.767 18 G HN 0.501 nan 8.290 nan 0.000 0.546 19 N N 0.656 119.129 118.700 -0.378 0.000 2.305 19 N HA 0.081 4.823 4.740 0.004 0.000 0.248 19 N C -0.306 174.755 175.510 -0.748 0.000 1.290 19 N CA -0.371 52.402 53.050 -0.461 0.000 0.873 19 N CB 0.446 38.881 38.487 -0.087 0.000 1.261 19 N HN 0.301 nan 8.380 nan 0.000 0.504 20 H N -1.047 117.713 119.070 -0.517 0.000 2.992 20 H HA -0.189 4.369 4.556 0.003 0.000 0.266 20 H C -0.817 173.982 175.328 -0.881 0.000 1.200 20 H CA 0.772 56.438 56.048 -0.637 0.000 1.135 20 H CB -2.317 27.172 29.762 -0.455 0.000 1.282 20 H HN 0.444 nan 8.280 nan 0.000 0.351 21 Y N 0.858 120.939 120.300 -0.365 0.000 2.806 21 Y HA 0.199 4.752 4.550 0.004 0.000 0.364 21 Y C 1.608 177.357 175.900 -0.251 0.000 1.101 21 Y CA -0.614 57.365 58.100 -0.201 0.000 1.256 21 Y CB 0.321 38.710 38.460 -0.118 0.000 1.363 21 Y HN 0.212 nan 8.280 nan 0.000 0.592 22 H N -0.167 118.952 119.070 0.083 0.000 2.395 22 H HA -0.110 4.449 4.556 0.004 0.000 0.299 22 H C 1.767 177.130 175.328 0.059 0.000 1.070 22 H CA 1.390 57.469 56.048 0.052 0.000 1.356 22 H CB 0.317 30.091 29.762 0.021 0.000 1.401 22 H HN 0.501 nan 8.280 nan 0.000 0.524 23 E N 1.569 121.868 120.200 0.165 0.000 2.106 23 E HA -0.125 4.227 4.350 0.004 0.000 0.192 23 E C 1.868 178.518 176.600 0.084 0.000 0.984 23 E CA 0.976 57.442 56.400 0.110 0.000 0.806 23 E CB 0.175 29.930 29.700 0.093 0.000 0.750 23 E HN 0.341 nan 8.360 nan 0.000 0.458 24 E N 0.148 120.400 120.200 0.088 0.000 2.077 24 E HA -0.063 4.289 4.350 0.004 0.000 0.193 24 E C 1.946 178.575 176.600 0.047 0.000 0.989 24 E CA 1.393 57.823 56.400 0.050 0.000 0.800 24 E CB -0.484 29.234 29.700 0.030 0.000 0.746 24 E HN 0.373 nan 8.360 nan 0.000 0.452 25 A N 0.917 123.773 122.820 0.059 0.000 1.933 25 A HA -0.243 4.080 4.320 0.004 0.000 0.218 25 A C 2.060 179.679 177.584 0.058 0.000 1.175 25 A CA 1.900 53.968 52.037 0.051 0.000 0.628 25 A CB -0.695 18.334 19.000 0.049 0.000 0.814 25 A HN 0.253 nan 8.150 nan 0.000 0.444 26 N N -0.605 118.135 118.700 0.067 0.000 2.188 26 N HA -0.127 4.615 4.740 0.004 0.000 0.184 26 N C 1.507 177.054 175.510 0.060 0.000 1.018 26 N CA 1.780 54.864 53.050 0.057 0.000 0.858 26 N CB -0.578 37.942 38.487 0.055 0.000 0.989 26 N HN 0.430 nan 8.380 nan 0.000 0.426 27 C N -0.131 119.205 119.300 0.060 0.000 2.425 27 C HA 0.028 4.490 4.460 0.004 0.000 0.277 27 C C 2.552 177.601 174.990 0.098 0.000 1.280 27 C CA 0.267 59.325 59.018 0.066 0.000 1.744 27 C CB -1.155 26.610 27.740 0.041 0.000 1.989 27 C HN 0.505 nan 8.230 nan 0.000 0.491 28 I N 1.295 121.917 120.570 0.087 0.000 2.252 28 I HA -0.178 3.994 4.170 0.004 0.000 0.245 28 I C 2.742 178.958 176.117 0.164 0.000 1.102 28 I CA 1.529 62.906 61.300 0.129 0.000 1.385 28 I CB -0.524 37.526 38.000 0.084 0.000 1.064 28 I HN 0.254 nan 8.210 nan 0.000 0.414 29 A N 0.390 123.270 122.820 0.100 0.000 1.972 29 A HA -0.236 4.086 4.320 0.004 0.000 0.219 29 A C 2.161 179.809 177.584 0.107 0.000 1.169 29 A CA 1.702 53.784 52.037 0.074 0.000 0.635 29 A CB -0.570 18.448 19.000 0.029 0.000 0.810 29 A HN 0.450 nan 8.150 nan 0.000 0.446 30 E N -1.209 119.068 120.200 0.129 0.000 2.110 30 E HA -0.194 4.158 4.350 0.004 0.000 0.193 30 E C 1.791 178.531 176.600 0.234 0.000 0.988 30 E CA 1.106 57.600 56.400 0.157 0.000 0.804 30 E CB -0.231 29.547 29.700 0.130 0.000 0.745 30 E HN 0.902 nan 8.360 nan 0.000 0.458 31 W N 1.224 122.551 121.300 0.046 0.000 2.407 31 W HA -0.140 4.522 4.660 0.004 0.000 0.305 31 W C 1.471 178.007 176.519 0.028 0.000 1.196 31 W CA 0.842 58.205 57.345 0.030 0.000 1.311 31 W CB -0.114 29.352 29.460 0.010 0.000 1.135 31 W HN 0.040 nan 8.180 nan 0.000 0.514 32 L N 0.381 121.548 121.223 -0.094 0.000 2.191 32 L HA -0.269 4.073 4.340 0.004 0.000 0.212 32 L C 2.594 179.349 176.870 -0.192 0.000 1.103 32 L CA 1.752 56.452 54.840 -0.234 0.000 0.769 32 L CB -1.189 40.833 42.059 -0.063 0.000 0.908 32 L HN 0.107 nan 8.230 nan 0.000 0.438 33 H N 0.132 119.108 119.070 -0.156 0.000 2.363 33 H HA -0.174 4.384 4.556 0.003 0.000 0.301 33 H C 1.956 177.191 175.328 -0.155 0.000 1.074 33 H CA 1.448 57.425 56.048 -0.118 0.000 1.354 33 H CB 0.000 29.730 29.762 -0.054 0.000 1.397 33 H HN 0.105 nan 8.280 nan 0.000 0.516 34 L N 0.504 121.559 121.223 -0.281 0.000 2.079 34 L HA -0.100 4.242 4.340 0.004 0.000 0.210 34 L C 1.238 177.845 176.870 -0.438 0.000 1.081 34 L CA 1.744 56.379 54.840 -0.342 0.000 0.752 34 L CB -0.394 41.551 42.059 -0.190 0.000 0.896 34 L HN 0.095 nan 8.230 nan 0.000 0.433 35 K N 0.274 120.331 120.400 -0.570 0.000 2.505 35 K HA 0.306 4.628 4.320 0.004 0.000 0.192 35 K C 1.287 177.695 176.600 -0.319 0.000 1.025 35 K CA 0.608 56.592 56.287 -0.504 0.000 1.086 35 K CB -0.742 31.350 32.500 -0.681 0.000 0.840 35 K HN 0.452 nan 8.250 nan 0.000 0.514 36 G N 1.563 110.185 108.800 -0.296 0.000 2.148 36 G HA2 -0.230 3.732 3.960 0.004 0.000 0.254 36 G HA3 -0.230 3.732 3.960 0.004 0.000 0.254 36 G C -0.166 174.655 174.900 -0.131 0.000 0.981 36 G CA -0.103 44.879 45.100 -0.197 0.000 0.670 36 G HN 0.277 nan 8.290 nan 0.000 0.528 37 E N 0.817 120.931 120.200 -0.143 0.000 2.122 37 E HA 0.202 4.554 4.350 0.004 0.000 0.288 37 E C 1.180 177.726 176.600 -0.089 0.000 1.260 37 E CA -0.362 55.973 56.400 -0.108 0.000 1.344 37 E CB 0.375 30.004 29.700 -0.118 0.000 1.337 37 E HN 0.454 nan 8.360 nan 0.000 0.484 38 E N 0.568 120.742 120.200 -0.042 0.000 2.150 38 E HA -0.203 4.149 4.350 0.004 0.000 0.193 38 E C 1.674 178.143 176.600 -0.220 0.000 0.985 38 E CA 0.697 57.098 56.400 0.001 0.000 0.814 38 E CB 0.200 29.992 29.700 0.154 0.000 0.752 38 E HN 0.548 nan 8.360 nan 0.000 0.466 39 E N 0.545 120.513 120.200 -0.386 0.000 2.106 39 E HA -0.095 4.258 4.350 0.004 0.000 0.192 39 E C 1.925 178.201 176.600 -0.539 0.000 0.984 39 E CA 0.903 56.771 56.400 -0.887 0.000 0.806 39 E CB 0.027 29.354 29.700 -0.621 0.000 0.750 39 E HN 0.171 nan 8.360 nan 0.000 0.458 40 A N 0.460 123.095 122.820 -0.309 0.000 1.930 40 A HA -0.089 4.233 4.320 0.004 0.000 0.217 40 A C 2.352 179.818 177.584 -0.197 0.000 1.175 40 A CA 1.102 53.002 52.037 -0.228 0.000 0.627 40 A CB -0.484 18.433 19.000 -0.138 0.000 0.815 40 A HN 0.220 nan 8.150 nan 0.000 0.443 41 V N -0.133 119.683 119.914 -0.163 0.000 2.295 41 V HA -0.295 3.827 4.120 0.004 0.000 0.246 41 V C 2.757 178.766 176.094 -0.142 0.000 1.049 41 V CA 2.417 64.655 62.300 -0.104 0.000 1.024 41 V CB -0.693 31.108 31.823 -0.037 0.000 0.648 41 V HN 0.739 nan 8.190 nan 0.000 0.447 42 Q N -0.211 119.458 119.800 -0.219 0.000 2.084 42 Q HA -0.203 4.139 4.340 0.004 0.000 0.202 42 Q C 1.985 177.831 176.000 -0.257 0.000 0.978 42 Q CA 1.902 57.578 55.803 -0.212 0.000 0.844 42 Q CB -0.502 28.074 28.738 -0.271 0.000 0.898 42 Q HN 0.535 nan 8.270 nan 0.000 0.426 43 L N -0.092 120.914 121.223 -0.362 0.000 2.046 43 L HA -0.095 4.247 4.340 0.004 0.000 0.208 43 L C 1.933 178.657 176.870 -0.244 0.000 1.077 43 L CA 1.715 56.296 54.840 -0.431 0.000 0.747 43 L CB -0.489 41.277 42.059 -0.487 0.000 0.896 43 L HN 0.398 nan 8.230 nan 0.000 0.432 44 I N -0.824 119.652 120.570 -0.156 0.000 2.252 44 I HA -0.275 3.898 4.170 0.004 0.000 0.245 44 I C 2.735 178.831 176.117 -0.034 0.000 1.102 44 I CA 1.344 62.604 61.300 -0.066 0.000 1.385 44 I CB -0.358 37.618 38.000 -0.039 0.000 1.064 44 I HN 0.287 nan 8.210 nan 0.000 0.414 45 R N 1.239 121.706 120.500 -0.055 0.000 2.073 45 R HA -0.155 4.187 4.340 0.004 0.000 0.234 45 R C 2.360 178.648 176.300 -0.020 0.000 1.134 45 R CA 1.473 57.554 56.100 -0.031 0.000 0.952 45 R CB -0.210 30.065 30.300 -0.043 0.000 0.850 45 R HN 0.288 nan 8.270 nan 0.000 0.433 46 L N -0.169 121.030 121.223 -0.040 0.000 2.017 46 L HA -0.191 4.151 4.340 0.004 0.000 0.208 46 L C 2.693 179.609 176.870 0.076 0.000 1.073 46 L CA 1.601 56.450 54.840 0.016 0.000 0.745 46 L CB -0.592 41.453 42.059 -0.023 0.000 0.894 46 L HN 0.297 nan 8.230 nan 0.000 0.432 47 S N -0.935 114.803 115.700 0.063 0.000 2.368 47 S HA -0.231 4.241 4.470 0.004 0.000 0.225 47 S C 2.309 176.972 174.600 0.106 0.000 1.030 47 S CA 1.801 60.078 58.200 0.129 0.000 0.999 47 S CB -0.190 63.075 63.200 0.110 0.000 0.844 47 S HN 0.432 nan 8.310 nan 0.000 0.459 48 S N 0.355 116.109 115.700 0.090 0.000 2.356 48 S HA 0.049 4.521 4.470 0.004 0.000 0.223 48 S C 0.943 175.501 174.600 -0.070 0.000 1.032 48 S CA 0.699 58.974 58.200 0.125 0.000 1.005 48 S CB -0.637 62.648 63.200 0.141 0.000 0.867 48 S HN 0.494 nan 8.310 nan 0.000 0.449 52 R N 0.827 121.252 120.500 -0.125 0.000 2.317 52 R HA 0.232 4.574 4.340 0.004 0.000 0.208 52 R C 1.058 177.242 176.300 -0.194 0.000 0.914 52 R CA 0.816 56.828 56.100 -0.146 0.000 1.060 52 R CB 0.302 30.444 30.300 -0.263 0.000 1.015 52 R HN 0.238 nan 8.270 nan 0.000 0.498 53 G N 1.263 109.856 108.800 -0.344 0.000 2.162 53 G HA2 -0.272 3.690 3.960 0.004 0.000 0.260 53 G HA3 -0.272 3.690 3.960 0.004 0.000 0.260 53 G C -0.122 174.439 174.900 -0.564 0.000 0.976 53 G CA 0.321 45.109 45.100 -0.519 0.000 0.655 53 G HN 0.361 nan 8.290 nan 0.000 0.533 54 D N 0.004 120.141 120.400 -0.439 0.000 2.741 54 D HA 0.405 5.047 4.640 0.004 0.000 0.233 54 D C 1.395 177.580 176.300 -0.193 0.000 1.160 54 D CA -0.722 53.134 54.000 -0.241 0.000 1.003 54 D CB -0.523 40.187 40.800 -0.150 0.000 1.064 54 D HN 0.478 nan 8.370 nan 0.000 0.503 55 Y N 0.679 120.993 120.300 0.023 0.000 2.274 55 Y HA -0.152 4.401 4.550 0.006 0.000 0.290 55 Y C 2.465 178.386 175.900 0.035 0.000 1.145 55 Y CA 0.934 59.057 58.100 0.039 0.000 1.203 55 Y CB -0.129 38.356 38.460 0.041 0.000 0.984 55 Y HN 0.357 nan 8.280 nan 0.000 0.533 56 A N -0.400 122.516 122.820 0.160 0.000 1.902 56 A HA -0.190 4.132 4.320 0.004 0.000 0.217 56 A C 2.382 180.006 177.584 0.066 0.000 1.181 56 A CA 2.042 54.139 52.037 0.100 0.000 0.623 56 A CB -0.979 18.062 19.000 0.068 0.000 0.818 56 A HN 0.374 nan 8.150 nan 0.000 0.443 57 S N -0.207 115.515 115.700 0.037 0.000 2.383 57 S HA 0.007 4.479 4.470 0.004 0.000 0.227 57 S C 2.298 176.917 174.600 0.031 0.000 1.026 57 S CA 1.063 59.275 58.200 0.019 0.000 0.981 57 S CB -0.437 62.756 63.200 -0.011 0.000 0.818 57 S HN 0.785 nan 8.310 nan 0.000 0.472 58 A N 1.467 124.315 122.820 0.047 0.000 1.877 58 A HA -0.072 4.250 4.320 0.004 0.000 0.216 58 A C 2.104 179.744 177.584 0.092 0.000 1.186 58 A CA 1.355 53.435 52.037 0.072 0.000 0.620 58 A CB -0.811 18.259 19.000 0.116 0.000 0.822 58 A HN 0.399 nan 8.150 nan 0.000 0.443 59 L N -0.145 121.144 121.223 0.110 0.000 2.017 59 L HA -0.216 4.126 4.340 0.004 0.000 0.208 59 L C 2.632 179.544 176.870 0.070 0.000 1.073 59 L CA 2.599 57.499 54.840 0.100 0.000 0.745 59 L CB -0.831 41.290 42.059 0.104 0.000 0.894 59 L HN 0.644 nan 8.230 nan 0.000 0.432 60 Q N -1.218 118.616 119.800 0.056 0.000 2.096 60 Q HA -0.267 4.075 4.340 0.004 0.000 0.204 60 Q C 2.149 178.170 176.000 0.035 0.000 0.982 60 Q CA 2.016 57.842 55.803 0.039 0.000 0.850 60 Q CB -0.059 28.697 28.738 0.030 0.000 0.901 60 Q HN 0.650 nan 8.270 nan 0.000 0.422 61 Q N -0.988 118.833 119.800 0.036 0.000 2.123 61 Q HA -0.063 4.279 4.340 0.004 0.000 0.199 61 Q C 2.038 178.065 176.000 0.045 0.000 0.966 61 Q CA 1.048 56.869 55.803 0.031 0.000 0.845 61 Q CB -0.106 28.645 28.738 0.021 0.000 0.907 61 Q HN 0.536 nan 8.270 nan 0.000 0.439 62 G N 1.323 110.159 108.800 0.059 0.000 2.408 62 G HA2 -0.212 3.750 3.960 0.004 0.000 0.217 62 G HA3 -0.212 3.750 3.960 0.004 0.000 0.217 62 G C 1.233 176.171 174.900 0.065 0.000 1.150 62 G CA 0.515 45.660 45.100 0.075 0.000 0.776 62 G HN 0.237 nan 8.290 nan 0.000 0.542 63 N N 0.343 119.074 118.700 0.052 0.000 2.521 63 N HA 0.037 4.779 4.740 0.004 0.000 0.188 63 N C 1.436 176.958 175.510 0.020 0.000 1.146 63 N CA 0.419 53.491 53.050 0.037 0.000 0.893 63 N CB 0.270 38.779 38.487 0.037 0.000 0.975 63 N HN 0.396 nan 8.380 nan 0.000 0.451 64 K N 0.030 120.443 120.400 0.021 0.000 2.358 64 K HA 0.300 4.622 4.320 0.004 0.000 0.200 64 K C -0.168 176.431 176.600 -0.001 0.000 1.030 64 K CA 0.212 56.504 56.287 0.009 0.000 1.097 64 K CB 1.081 33.588 32.500 0.012 0.000 0.862 64 K HN -0.010 nan 8.250 nan 0.000 0.534 65 L N 1.060 122.286 121.223 0.005 0.000 2.491 65 L HA 0.383 4.725 4.340 0.004 0.000 0.267 65 L C -0.964 175.848 176.870 -0.097 0.000 0.971 65 L CA -0.820 54.005 54.840 -0.026 0.000 0.857 65 L CB 1.937 44.055 42.059 0.100 0.000 1.226 65 L HN -0.106 nan 8.230 nan 0.000 0.408 66 A N 3.574 126.235 122.820 -0.265 0.000 2.376 66 A HA 0.568 4.890 4.320 0.004 0.000 0.298 66 A C -1.232 176.029 177.584 -0.538 0.000 1.271 66 A CA 0.270 52.135 52.037 -0.286 0.000 0.926 66 A CB -0.405 18.474 19.000 -0.201 0.000 1.141 66 A HN 0.579 nan 8.150 nan 0.000 0.539 67 Y N 3.479 123.765 120.300 -0.023 0.000 2.349 67 Y HA 0.324 4.876 4.550 0.003 0.000 0.324 67 Y C -1.903 173.983 175.900 -0.022 0.000 1.005 67 Y CA -1.727 56.352 58.100 -0.034 0.000 1.240 67 Y CB 2.008 40.428 38.460 -0.066 0.000 1.117 67 Y HN 0.542 nan 8.280 nan 0.000 0.463 68 P HA -0.191 nan 4.420 nan 0.000 0.216 68 P C 0.721 178.069 177.300 0.080 0.000 1.154 68 P CA 1.735 64.877 63.100 0.069 0.000 0.865 68 P CB 0.426 32.155 31.700 0.049 0.000 0.789 69 D N -1.423 119.030 120.400 0.087 0.000 2.312 69 D HA -0.031 4.611 4.640 0.004 0.000 0.211 69 D C 1.546 177.901 176.300 0.093 0.000 0.964 69 D CA 0.787 54.832 54.000 0.076 0.000 0.877 69 D CB -0.353 40.472 40.800 0.041 0.000 0.924 69 D HN 0.251 nan 8.370 nan 0.000 0.515 70 L N 0.479 121.739 121.223 0.061 0.000 2.607 70 L HA 0.095 4.437 4.340 0.004 0.000 0.228 70 L C 1.943 178.938 176.870 0.208 0.000 1.123 70 L CA 0.014 54.879 54.840 0.040 0.000 0.890 70 L CB 0.184 42.154 42.059 -0.149 0.000 1.103 70 L HN -0.157 nan 8.230 nan 0.000 0.468 71 E N 0.953 121.227 120.200 0.124 0.000 2.097 71 E HA -0.217 4.135 4.350 0.004 0.000 0.196 71 E C -0.470 176.126 176.600 -0.006 0.000 1.000 71 E CA 1.499 57.941 56.400 0.070 0.000 0.804 71 E CB -1.148 28.574 29.700 0.037 0.000 0.740 71 E HN 0.426 nan 8.360 nan 0.000 0.454 72 P HA -0.167 nan 4.420 nan 0.000 0.218 72 P C 1.216 178.297 177.300 -0.365 0.000 1.148 72 P CA 1.088 63.682 63.100 -0.843 0.000 0.822 72 P CB -0.246 30.578 31.700 -1.460 0.000 0.784 73 W N -0.714 120.459 121.300 -0.211 0.000 2.363 73 W HA -0.058 4.604 4.660 0.003 0.000 0.296 73 W C 1.885 178.413 176.519 0.016 0.000 1.212 73 W CA 0.869 58.182 57.345 -0.053 0.000 1.260 73 W CB -0.674 28.770 29.460 -0.026 0.000 1.131 73 W HN -0.025 nan 8.180 nan 0.000 0.530 74 L N -0.216 121.146 121.223 0.232 0.000 2.156 74 L HA -0.106 4.236 4.340 0.004 0.000 0.208 74 L C 2.657 179.611 176.870 0.141 0.000 1.095 74 L CA 1.047 55.989 54.840 0.171 0.000 0.770 74 L CB -1.146 40.993 42.059 0.134 0.000 0.914 74 L HN -0.168 nan 8.230 nan 0.000 0.439 75 A N 0.125 123.021 122.820 0.127 0.000 1.930 75 A HA -0.182 4.140 4.320 0.004 0.000 0.217 75 A C 2.188 179.885 177.584 0.188 0.000 1.175 75 A CA 1.203 53.346 52.037 0.176 0.000 0.627 75 A CB -0.501 18.672 19.000 0.289 0.000 0.815 75 A HN 0.303 nan 8.150 nan 0.000 0.443 76 L N -0.305 121.014 121.223 0.159 0.000 2.093 76 L HA -0.133 4.209 4.340 0.004 0.000 0.208 76 L C 2.396 179.326 176.870 0.101 0.000 1.085 76 L CA 1.817 56.737 54.840 0.134 0.000 0.755 76 L CB -0.900 41.184 42.059 0.042 0.000 0.904 76 L HN 0.461 nan 8.230 nan 0.000 0.435 77 C N -0.229 119.143 119.300 0.120 0.000 2.432 77 C HA -0.144 4.318 4.460 0.004 0.000 0.277 77 C C 2.576 177.562 174.990 -0.006 0.000 1.249 77 C CA 1.000 60.069 59.018 0.085 0.000 1.725 77 C CB -0.856 27.011 27.740 0.211 0.000 2.028 77 C HN 0.584 nan 8.230 nan 0.000 0.477 78 E N -0.757 119.484 120.200 0.067 0.000 2.110 78 E HA -0.234 4.118 4.350 0.004 0.000 0.193 78 E C 1.848 178.473 176.600 0.041 0.000 0.988 78 E CA 1.364 57.796 56.400 0.053 0.000 0.804 78 E CB -0.296 29.453 29.700 0.082 0.000 0.745 78 E HN 0.822 nan 8.360 nan 0.000 0.458 79 Y N 1.529 121.786 120.300 -0.072 0.000 2.145 79 Y HA -0.176 4.374 4.550 0.000 0.000 0.286 79 Y C 1.980 177.782 175.900 -0.163 0.000 1.145 79 Y CA 1.465 59.510 58.100 -0.093 0.000 1.148 79 Y CB 0.176 38.592 38.460 -0.073 0.000 0.981 79 Y HN -0.164 nan 8.280 nan 0.000 0.507 80 R N 0.154 120.457 120.500 -0.329 0.000 2.148 80 R HA -0.008 4.334 4.340 0.004 0.000 0.223 80 R C 2.133 178.154 176.300 -0.465 0.000 1.088 80 R CA 1.012 56.750 56.100 -0.604 0.000 0.985 80 R CB -0.713 28.907 30.300 -1.134 0.000 0.880 80 R HN 0.437 nan 8.270 nan 0.000 0.451 81 L N -0.422 120.616 121.223 -0.309 0.000 2.509 81 L HA 0.138 4.481 4.340 0.004 0.000 0.222 81 L C 0.804 177.609 176.870 -0.109 0.000 1.123 81 L CA 0.547 55.307 54.840 -0.133 0.000 0.856 81 L CB -0.030 42.009 42.059 -0.033 0.000 0.985 81 L HN 0.346 nan 8.230 nan 0.000 0.456 82 G N 1.086 109.796 108.800 -0.149 0.000 2.256 82 G HA2 -0.271 3.691 3.960 0.004 0.000 0.272 82 G HA3 -0.271 3.691 3.960 0.004 0.000 0.272 82 G C -0.006 174.864 174.900 -0.050 0.000 1.076 82 G CA -0.285 44.747 45.100 -0.114 0.000 0.882 82 G HN 0.222 nan 8.290 nan 0.000 0.497 83 L N 1.178 122.386 121.223 -0.025 0.000 2.397 83 L HA 0.423 4.765 4.340 0.004 0.000 0.263 83 L C 1.976 178.856 176.870 0.015 0.000 1.136 83 L CA 0.013 54.855 54.840 0.002 0.000 1.019 83 L CB 0.410 42.479 42.059 0.017 0.000 1.352 83 L HN 0.283 nan 8.230 nan 0.000 0.420 84 G N 0.255 109.060 108.800 0.009 0.000 2.446 84 G HA2 -0.287 3.676 3.960 0.004 0.000 0.217 84 G HA3 -0.287 3.676 3.960 0.004 0.000 0.217 84 G C 1.634 176.549 174.900 0.024 0.000 1.168 84 G CA 1.115 46.227 45.100 0.019 0.000 0.771 84 G HN 0.537 nan 8.290 nan 0.000 0.551 85 S N 0.668 116.380 115.700 0.019 0.000 2.356 85 S HA 0.017 4.489 4.470 0.004 0.000 0.223 85 S C 2.749 177.365 174.600 0.027 0.000 1.032 85 S CA 1.690 59.902 58.200 0.020 0.000 1.005 85 S CB -0.511 62.699 63.200 0.016 0.000 0.867 85 S HN 0.570 nan 8.310 nan 0.000 0.449 86 A N 1.429 124.268 122.820 0.031 0.000 1.877 86 A HA -0.024 4.298 4.320 0.004 0.000 0.216 86 A C 2.161 179.775 177.584 0.050 0.000 1.186 86 A CA 1.725 53.785 52.037 0.039 0.000 0.620 86 A CB -1.004 18.020 19.000 0.041 0.000 0.822 86 A HN 0.564 nan 8.150 nan 0.000 0.443 87 L N -0.055 121.202 121.223 0.057 0.000 2.012 87 L HA -0.178 4.165 4.340 0.004 0.000 0.210 87 L C 2.309 179.213 176.870 0.057 0.000 1.073 87 L CA 2.886 57.769 54.840 0.072 0.000 0.748 87 L CB -0.727 41.384 42.059 0.087 0.000 0.891 87 L HN 0.479 nan 8.230 nan 0.000 0.431 88 E N -0.733 119.492 120.200 0.041 0.000 2.085 88 E HA -0.233 4.120 4.350 0.004 0.000 0.194 88 E C 2.403 179.022 176.600 0.032 0.000 0.994 88 E CA 1.660 58.078 56.400 0.030 0.000 0.801 88 E CB -0.599 29.114 29.700 0.021 0.000 0.743 88 E HN 0.552 nan 8.360 nan 0.000 0.453 89 S N -0.470 115.251 115.700 0.034 0.000 2.370 89 S HA -0.200 4.272 4.470 0.004 0.000 0.226 89 S C 2.143 176.769 174.600 0.043 0.000 1.033 89 S CA 1.592 59.812 58.200 0.034 0.000 1.011 89 S CB -0.323 62.896 63.200 0.032 0.000 0.852 89 S HN 0.332 nan 8.310 nan 0.000 0.457 90 R N 0.104 120.637 120.500 0.056 0.000 2.075 90 R HA 0.063 4.405 4.340 0.004 0.000 0.232 90 R C 2.364 178.714 176.300 0.083 0.000 1.126 90 R CA 1.409 57.552 56.100 0.072 0.000 0.963 90 R CB -0.356 29.998 30.300 0.090 0.000 0.858 90 R HN 0.452 nan 8.270 nan 0.000 0.435 91 L N 0.810 122.080 121.223 0.079 0.000 2.083 91 L HA -0.204 4.138 4.340 0.004 0.000 0.209 91 L C 1.969 178.871 176.870 0.053 0.000 1.083 91 L CA 1.051 55.935 54.840 0.074 0.000 0.752 91 L CB -0.532 41.545 42.059 0.032 0.000 0.899 91 L HN 0.260 nan 8.230 nan 0.000 0.433 92 N N 0.041 118.765 118.700 0.039 0.000 2.188 92 N HA -0.182 4.561 4.740 0.004 0.000 0.184 92 N C 1.910 177.441 175.510 0.035 0.000 1.018 92 N CA 1.055 54.123 53.050 0.030 0.000 0.858 92 N CB -0.221 38.280 38.487 0.023 0.000 0.989 92 N HN 0.309 nan 8.380 nan 0.000 0.426 93 R N 0.838 121.362 120.500 0.041 0.000 2.073 93 R HA 0.070 4.412 4.340 0.004 0.000 0.229 93 R C 2.107 178.436 176.300 0.048 0.000 1.120 93 R CA 0.664 56.788 56.100 0.040 0.000 0.967 93 R CB -0.130 30.193 30.300 0.039 0.000 0.862 93 R HN 0.146 nan 8.270 nan 0.000 0.436 94 L N 0.268 121.531 121.223 0.067 0.000 2.141 94 L HA -0.044 4.298 4.340 0.004 0.000 0.209 94 L C 2.537 179.451 176.870 0.073 0.000 1.094 94 L CA 0.956 55.846 54.840 0.083 0.000 0.763 94 L CB -0.478 41.662 42.059 0.135 0.000 0.908 94 L HN 0.290 nan 8.230 nan 0.000 0.437 95 A N 0.200 123.056 122.820 0.059 0.000 2.125 95 A HA -0.170 4.152 4.320 0.004 0.000 0.219 95 A C 2.257 179.862 177.584 0.035 0.000 1.156 95 A CA 1.183 53.246 52.037 0.043 0.000 0.671 95 A CB -0.455 18.562 19.000 0.028 0.000 0.794 95 A HN 0.367 nan 8.150 nan 0.000 0.459 96 R N -0.097 120.423 120.500 0.034 0.000 2.299 96 R HA 0.075 4.417 4.340 0.004 0.000 0.197 96 R C 0.896 177.213 176.300 0.028 0.000 0.971 96 R CA 0.484 56.600 56.100 0.027 0.000 1.030 96 R CB -0.033 30.282 30.300 0.024 0.000 0.932 96 R HN 0.402 nan 8.270 nan 0.000 0.477 97 S N 0.457 116.179 115.700 0.036 0.000 2.564 97 S HA 0.003 4.475 4.470 0.004 0.000 0.278 97 S C 0.899 175.519 174.600 0.033 0.000 1.333 97 S CA -0.391 57.831 58.200 0.036 0.000 1.048 97 S CB 1.255 64.483 63.200 0.047 0.000 0.900 97 S HN 0.231 nan 8.310 nan 0.000 0.505 98 Q N 1.409 121.226 119.800 0.028 0.000 2.432 98 Q HA 0.039 4.381 4.340 0.004 0.000 0.205 98 Q C -0.223 175.794 176.000 0.028 0.000 0.945 98 Q CA 0.213 56.031 55.803 0.025 0.000 0.924 98 Q CB 0.074 28.825 28.738 0.020 0.000 1.016 98 Q HN 0.685 nan 8.270 nan 0.000 0.503 99 D N 1.448 121.868 120.400 0.035 0.000 2.358 99 D HA -0.008 4.634 4.640 0.004 0.000 0.258 99 D C -1.532 174.794 176.300 0.044 0.000 1.223 99 D CA -1.983 52.040 54.000 0.039 0.000 0.886 99 D CB 1.238 42.065 40.800 0.045 0.000 1.120 99 D HN -0.004 nan 8.370 nan 0.000 0.482 100 P HA -0.134 nan 4.420 nan 0.000 0.220 100 P C 1.075 178.405 177.300 0.050 0.000 1.148 100 P CA 0.848 63.971 63.100 0.038 0.000 0.803 100 P CB 0.433 32.151 31.700 0.030 0.000 0.782 101 R N -0.729 119.805 120.500 0.057 0.000 2.092 101 R HA -0.010 4.332 4.340 0.004 0.000 0.231 101 R C 2.413 178.774 176.300 0.102 0.000 1.119 101 R CA 0.910 57.053 56.100 0.072 0.000 0.970 101 R CB -0.539 29.803 30.300 0.069 0.000 0.864 101 R HN 0.177 nan 8.270 nan 0.000 0.440 102 I N 0.999 121.626 120.570 0.095 0.000 2.286 102 I HA -0.201 3.971 4.170 0.004 0.000 0.245 102 I C 2.257 178.467 176.117 0.154 0.000 1.104 102 I CA 1.305 62.681 61.300 0.127 0.000 1.397 102 I CB -0.963 37.090 38.000 0.090 0.000 1.072 102 I HN 0.197 nan 8.210 nan 0.000 0.417 103 Q N 0.312 120.169 119.800 0.095 0.000 2.084 103 Q HA -0.152 4.191 4.340 0.004 0.000 0.202 103 Q C 2.238 178.271 176.000 0.056 0.000 0.978 103 Q CA 1.797 57.640 55.803 0.067 0.000 0.844 103 Q CB -0.714 28.049 28.738 0.041 0.000 0.898 103 Q HN 0.452 nan 8.270 nan 0.000 0.426 104 T N 1.192 115.785 114.554 0.064 0.000 2.746 104 T HA -0.129 4.224 4.350 0.004 0.000 0.267 104 T C 1.465 176.186 174.700 0.035 0.000 1.039 104 T CA 1.106 63.230 62.100 0.038 0.000 1.142 104 T CB -0.387 68.508 68.868 0.045 0.000 0.866 104 T HN 0.267 nan 8.240 nan 0.000 0.444 105 F N 1.966 121.892 119.950 -0.041 0.000 2.075 105 F HA -0.136 4.392 4.527 0.002 0.000 0.297 105 F C 2.237 177.994 175.800 -0.071 0.000 1.113 105 F CA 0.925 58.884 58.000 -0.068 0.000 1.218 105 F CB -0.758 38.203 39.000 -0.064 0.000 0.984 105 F HN -0.097 nan 8.300 nan 0.000 0.472 106 V N 1.276 121.150 119.914 -0.066 0.000 2.287 106 V HA -0.377 3.745 4.120 0.004 0.000 0.248 106 V C 2.232 178.192 176.094 -0.222 0.000 1.053 106 V CA 2.280 64.482 62.300 -0.163 0.000 1.027 106 V CB -0.948 30.886 31.823 0.019 0.000 0.646 106 V HN 0.391 nan 8.190 nan 0.000 0.447 107 N N 0.644 119.260 118.700 -0.140 0.000 2.120 107 N HA -0.068 4.674 4.740 0.004 0.000 0.188 107 N C 1.184 176.585 175.510 -0.181 0.000 1.024 107 N CA 1.222 54.197 53.050 -0.124 0.000 0.852 107 N CB -0.734 37.710 38.487 -0.072 0.000 1.003 107 N HN 0.543 nan 8.380 nan 0.000 0.424 111 E N 1.851 121.970 120.200 -0.134 0.000 2.051 111 E HA -0.257 4.095 4.350 0.004 0.000 0.192 111 E C 1.784 178.323 176.600 -0.101 0.000 0.991 111 E CA 1.850 58.189 56.400 -0.103 0.000 0.799 111 E CB 0.168 29.807 29.700 -0.102 0.000 0.748 111 E HN 0.081 nan 8.360 nan 0.000 0.449 112 Q N 0.691 120.401 119.800 -0.150 0.000 2.112 112 Q HA -0.148 4.194 4.340 0.004 0.000 0.206 112 Q C 2.066 178.030 176.000 -0.059 0.000 0.987 112 Q CA 1.711 57.432 55.803 -0.136 0.000 0.858 112 Q CB -0.308 28.261 28.738 -0.282 0.000 0.905 112 Q HN 0.448 nan 8.270 nan 0.000 0.420 113 L N 0.011 121.193 121.223 -0.068 0.000 2.376 113 L HA -0.050 4.293 4.340 0.004 0.000 0.219 113 L C 1.104 177.972 176.870 -0.002 0.000 1.133 113 L CA 0.388 55.228 54.840 -0.001 0.000 0.816 113 L CB -0.277 41.775 42.059 -0.012 0.000 0.933 113 L HN 0.091 nan 8.230 nan 0.000 0.449 114 K N 0.000 120.387 120.400 -0.022 0.000 2.780 114 K HA 0.000 4.322 4.320 0.004 0.000 0.191 114 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 114 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543