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 2oie_1_D DATA FIRST_RESID 16 DATA SEQUENCE GPLGSRPFRF SPEPTLEDIR RLHAEFXXXX XXXQFHQPRN LLLALVGEVG DATA SEQUENCE ELAELFQWKS DTEPGPQAWP PKERAALQEE LSDVLIYLVA LAARCHVDLP DATA SEQUENCE QAVISKMD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 16 G C 0.000 174.904 174.900 0.006 0.000 0.946 16 G CA 0.000 45.103 45.100 0.005 0.000 0.502 17 P HA 0.073 nan 4.420 nan 0.000 0.226 17 P C 0.826 178.132 177.300 0.009 0.000 1.153 17 P CA 0.662 63.766 63.100 0.007 0.000 0.777 17 P CB 0.259 31.962 31.700 0.006 0.000 0.794 18 L N -0.265 120.964 121.223 0.010 0.000 3.073 18 L HA 0.558 4.898 4.340 0.000 0.000 0.242 18 L C 0.437 177.315 176.870 0.013 0.000 1.317 18 L CA -0.387 54.460 54.840 0.012 0.000 1.081 18 L CB 0.068 42.133 42.059 0.011 0.000 1.456 18 L HN 0.007 nan 8.230 nan 0.000 0.525 19 G N -1.143 107.665 108.800 0.014 0.000 2.380 19 G HA2 0.292 4.252 3.960 0.000 0.000 0.305 19 G HA3 0.292 4.252 3.960 0.000 0.000 0.305 19 G C -0.010 174.900 174.900 0.016 0.000 1.672 19 G CA -0.075 45.035 45.100 0.016 0.000 0.904 19 G HN 0.173 nan 8.290 nan 0.000 0.686 20 S N -0.097 115.615 115.700 0.021 0.000 3.867 20 S HA -0.189 4.281 4.470 0.000 0.000 0.334 20 S C 0.549 175.163 174.600 0.024 0.000 1.069 20 S CA 1.004 59.217 58.200 0.022 0.000 0.977 20 S CB -1.430 61.779 63.200 0.015 0.000 0.889 20 S HN 1.173 nan 8.310 nan 0.000 0.484 21 R N 2.018 122.536 120.500 0.030 0.000 2.641 21 R HA 0.519 4.859 4.340 0.000 0.000 0.269 21 R C -1.733 174.588 176.300 0.035 0.000 1.074 21 R CA -1.413 54.701 56.100 0.024 0.000 1.133 21 R CB -0.713 29.600 30.300 0.021 0.000 1.029 21 R HN 0.555 nan 8.270 nan 0.000 0.488 22 P HA 0.149 nan 4.420 nan 0.000 0.278 22 P C -0.735 176.584 177.300 0.032 0.000 1.238 22 P CA -0.385 62.731 63.100 0.026 0.000 0.794 22 P CB 0.508 32.203 31.700 -0.008 0.000 0.955 23 F N 3.430 123.356 119.950 -0.040 0.000 2.412 23 F HA 0.417 4.944 4.527 0.000 0.000 0.348 23 F C 0.446 176.204 175.800 -0.070 0.000 1.102 23 F CA 0.007 57.984 58.000 -0.038 0.000 1.196 23 F CB 0.798 39.773 39.000 -0.041 0.000 1.144 23 F HN 0.284 nan 8.300 nan 0.000 0.541 24 R N 5.044 124.821 120.500 -1.205 0.000 2.739 24 R HA 0.382 4.722 4.340 0.000 0.000 0.271 24 R C -1.410 174.466 176.300 -0.706 0.000 1.010 24 R CA -0.932 54.708 56.100 -0.768 0.000 0.897 24 R CB 1.809 31.893 30.300 -0.360 0.000 1.236 24 R HN 0.588 nan 8.270 nan 0.000 0.466 25 F N 0.259 119.979 119.950 -0.383 0.000 2.370 25 F HA 0.291 4.818 4.527 0.000 0.000 0.319 25 F C 0.971 176.676 175.800 -0.158 0.000 1.129 25 F CA -0.695 57.181 58.000 -0.205 0.000 1.109 25 F CB 1.708 40.670 39.000 -0.063 0.000 1.262 25 F HN 0.371 nan 8.300 nan 0.000 0.534 26 S N 2.073 117.825 115.700 0.087 0.000 2.600 26 S HA 0.079 4.549 4.470 0.000 0.000 0.265 26 S C -1.222 173.401 174.600 0.039 0.000 1.325 26 S CA -0.911 57.301 58.200 0.020 0.000 1.002 26 S CB 0.851 64.046 63.200 -0.007 0.000 0.921 26 S HN 0.494 nan 8.310 nan 0.000 0.554 27 P HA 0.148 nan 4.420 nan 0.000 0.240 27 P C -0.383 176.924 177.300 0.011 0.000 1.190 27 P CA 0.577 63.688 63.100 0.019 0.000 0.781 27 P CB 0.369 32.073 31.700 0.006 0.000 0.931 28 E N 0.237 120.436 120.200 -0.002 0.000 2.413 28 E HA 0.413 4.763 4.350 0.000 0.000 0.277 28 E C -2.636 173.948 176.600 -0.025 0.000 0.958 28 E CA -2.053 54.341 56.400 -0.011 0.000 0.779 28 E CB 1.336 31.032 29.700 -0.008 0.000 1.278 28 E HN 0.016 nan 8.360 nan 0.000 0.456 29 P HA 0.058 nan 4.420 nan 0.000 0.274 29 P C -0.432 176.853 177.300 -0.024 0.000 1.237 29 P CA -0.339 62.746 63.100 -0.025 0.000 0.793 29 P CB 0.688 32.371 31.700 -0.029 0.000 0.977 30 T N -1.684 112.863 114.554 -0.013 0.000 2.862 30 T HA 0.278 4.628 4.350 0.000 0.000 0.276 30 T C 1.625 176.318 174.700 -0.011 0.000 0.974 30 T CA -0.846 61.250 62.100 -0.006 0.000 0.966 30 T CB 0.323 69.192 68.868 0.002 0.000 1.072 30 T HN 0.218 nan 8.240 nan 0.000 0.538 31 L N -0.065 121.155 121.223 -0.006 0.000 2.079 31 L HA -0.087 4.253 4.340 0.000 0.000 0.210 31 L C 2.958 179.824 176.870 -0.006 0.000 1.081 31 L CA 1.730 56.565 54.840 -0.010 0.000 0.752 31 L CB -0.579 41.478 42.059 -0.002 0.000 0.896 31 L HN 0.791 nan 8.230 nan 0.000 0.433 32 E N 0.475 120.674 120.200 -0.001 0.000 2.072 32 E HA -0.208 4.142 4.350 0.000 0.000 0.191 32 E C 1.712 178.316 176.600 0.006 0.000 0.985 32 E CA 1.542 57.944 56.400 0.002 0.000 0.801 32 E CB -0.089 29.612 29.700 0.002 0.000 0.750 32 E HN 0.374 nan 8.360 nan 0.000 0.452 33 D N 0.243 120.644 120.400 0.002 0.000 2.104 33 D HA -0.164 4.476 4.640 0.000 0.000 0.194 33 D C 2.154 178.457 176.300 0.006 0.000 0.994 33 D CA 1.242 55.245 54.000 0.004 0.000 0.830 33 D CB -0.336 40.462 40.800 -0.003 0.000 0.959 33 D HN 0.317 nan 8.370 nan 0.000 0.452 34 I N 0.674 121.240 120.570 -0.006 0.000 2.264 34 I HA -0.244 3.926 4.170 0.000 0.000 0.248 34 I C 2.678 178.805 176.117 0.016 0.000 1.111 34 I CA 0.865 62.157 61.300 -0.012 0.000 1.382 34 I CB -0.153 37.822 38.000 -0.042 0.000 1.060 34 I HN -0.054 nan 8.210 nan 0.000 0.418 35 R N 1.331 121.843 120.500 0.021 0.000 2.073 35 R HA -0.105 4.235 4.340 0.000 0.000 0.229 35 R C 2.353 178.707 176.300 0.089 0.000 1.120 35 R CA 1.323 57.456 56.100 0.055 0.000 0.967 35 R CB -0.156 30.166 30.300 0.036 0.000 0.862 35 R HN 0.308 nan 8.270 nan 0.000 0.436 36 R N 0.172 120.706 120.500 0.057 0.000 2.152 36 R HA -0.065 4.275 4.340 0.000 0.000 0.232 36 R C 2.302 178.641 176.300 0.065 0.000 1.117 36 R CA 1.059 57.192 56.100 0.055 0.000 0.981 36 R CB -0.154 30.166 30.300 0.034 0.000 0.870 36 R HN 0.256 nan 8.270 nan 0.000 0.451 37 L N -1.317 119.946 121.223 0.067 0.000 2.179 37 L HA -0.090 4.250 4.340 0.000 0.000 0.208 37 L C 2.376 179.313 176.870 0.111 0.000 1.096 37 L CA 0.903 55.785 54.840 0.071 0.000 0.779 37 L CB -0.383 41.699 42.059 0.039 0.000 0.922 37 L HN 0.203 nan 8.230 nan 0.000 0.443 38 H N 0.588 119.674 119.070 0.027 0.000 2.326 38 H HA -0.094 4.462 4.556 0.000 0.000 0.301 38 H C 2.129 177.544 175.328 0.145 0.000 1.081 38 H CA 1.573 57.648 56.048 0.046 0.000 1.334 38 H CB 0.108 29.860 29.762 -0.016 0.000 1.385 38 H HN 0.227 nan 8.280 nan 0.000 0.504 39 A N 0.230 123.084 122.820 0.056 0.000 2.067 39 A HA -0.133 4.187 4.320 0.000 0.000 0.219 39 A C 2.227 179.829 177.584 0.031 0.000 1.158 39 A CA 1.520 53.580 52.037 0.037 0.000 0.661 39 A CB -0.481 18.575 19.000 0.093 0.000 0.801 39 A HN 0.689 nan 8.150 nan 0.000 0.452 40 E N -1.973 118.260 120.200 0.055 0.000 2.371 40 E HA 0.017 4.367 4.350 0.000 0.000 0.194 40 E C 0.288 176.931 176.600 0.072 0.000 1.012 40 E CA -0.331 56.102 56.400 0.054 0.000 0.860 40 E CB -0.001 29.738 29.700 0.064 0.000 0.811 40 E HN 0.528 nan 8.360 nan 0.000 0.502 50 F N 1.292 121.229 119.950 -0.022 0.000 2.663 50 F HA 0.296 4.823 4.527 0.000 0.000 0.299 50 F C 0.460 176.397 175.800 0.229 0.000 1.143 50 F CA 0.313 58.356 58.000 0.072 0.000 1.387 50 F CB -0.004 39.042 39.000 0.076 0.000 1.019 50 F HN 0.335 nan 8.300 nan 0.000 0.523 51 H N -0.205 118.995 119.070 0.216 0.000 2.539 51 H HA 0.188 4.744 4.556 0.000 0.000 0.293 51 H C 0.204 175.597 175.328 0.109 0.000 1.156 51 H CA -0.548 55.613 56.048 0.187 0.000 1.012 51 H CB 0.310 30.192 29.762 0.199 0.000 1.600 51 H HN -0.012 nan 8.280 nan 0.000 0.538 52 Q N 0.548 120.449 119.800 0.169 0.000 2.259 52 Q HA 0.094 4.434 4.340 0.000 0.000 0.249 52 Q C -1.670 174.363 176.000 0.055 0.000 0.914 52 Q CA -2.353 53.492 55.803 0.070 0.000 0.904 52 Q CB 1.491 30.229 28.738 -0.000 0.000 1.213 52 Q HN 0.258 nan 8.270 nan 0.000 0.428 53 P HA -0.214 nan 4.420 nan 0.000 0.217 53 P C 0.895 178.195 177.300 -0.001 0.000 1.162 53 P CA 1.734 64.842 63.100 0.013 0.000 0.901 53 P CB 0.243 31.942 31.700 -0.001 0.000 0.793 54 R N -1.445 119.048 120.500 -0.011 0.000 2.115 54 R HA -0.077 4.263 4.340 0.000 0.000 0.230 54 R C 2.007 178.290 176.300 -0.027 0.000 1.111 54 R CA 1.194 57.281 56.100 -0.023 0.000 0.976 54 R CB -0.648 29.636 30.300 -0.027 0.000 0.870 54 R HN 0.230 nan 8.270 nan 0.000 0.445 55 N N 0.700 119.392 118.700 -0.014 0.000 2.142 55 N HA -0.104 4.636 4.740 0.000 0.000 0.186 55 N C 1.768 177.258 175.510 -0.032 0.000 1.023 55 N CA 1.081 54.129 53.050 -0.003 0.000 0.852 55 N CB -0.171 38.344 38.487 0.047 0.000 0.998 55 N HN 0.166 nan 8.380 nan 0.000 0.424 56 L N -0.002 121.214 121.223 -0.011 0.000 2.093 56 L HA -0.084 4.256 4.340 0.000 0.000 0.208 56 L C 2.140 178.936 176.870 -0.122 0.000 1.085 56 L CA 0.474 55.278 54.840 -0.059 0.000 0.755 56 L CB -0.362 41.710 42.059 0.021 0.000 0.904 56 L HN 0.150 nan 8.230 nan 0.000 0.435 57 L N -0.075 121.107 121.223 -0.069 0.000 2.046 57 L HA -0.187 4.153 4.340 0.000 0.000 0.208 57 L C 2.281 179.095 176.870 -0.094 0.000 1.077 57 L CA 1.734 56.535 54.840 -0.065 0.000 0.747 57 L CB -0.424 41.612 42.059 -0.038 0.000 0.896 57 L HN 0.098 nan 8.230 nan 0.000 0.432 58 L N -0.634 120.532 121.223 -0.096 0.000 2.056 58 L HA -0.155 4.185 4.340 0.000 0.000 0.207 58 L C 2.663 179.439 176.870 -0.157 0.000 1.078 58 L CA 1.117 55.900 54.840 -0.095 0.000 0.749 58 L CB -0.900 41.120 42.059 -0.065 0.000 0.901 58 L HN 0.388 nan 8.230 nan 0.000 0.433 59 A N -0.041 122.611 122.820 -0.281 0.000 1.933 59 A HA -0.225 4.095 4.320 0.000 0.000 0.218 59 A C 2.190 179.469 177.584 -0.508 0.000 1.175 59 A CA 1.597 53.318 52.037 -0.526 0.000 0.628 59 A CB -0.595 17.768 19.000 -1.063 0.000 0.814 59 A HN 0.334 nan 8.150 nan 0.000 0.444 60 L N -0.117 120.891 121.223 -0.357 0.000 2.027 60 L HA -0.087 4.253 4.340 0.000 0.000 0.206 60 L C 2.362 179.202 176.870 -0.050 0.000 1.074 60 L CA 1.897 56.675 54.840 -0.103 0.000 0.745 60 L CB -0.664 41.373 42.059 -0.036 0.000 0.898 60 L HN 0.136 nan 8.230 nan 0.000 0.433 61 V N 0.326 120.199 119.914 -0.068 0.000 2.332 61 V HA -0.244 3.876 4.120 0.000 0.000 0.248 61 V C 2.629 178.705 176.094 -0.030 0.000 1.055 61 V CA 1.857 64.133 62.300 -0.040 0.000 1.038 61 V CB -1.617 30.180 31.823 -0.042 0.000 0.651 61 V HN 0.652 nan 8.190 nan 0.000 0.450 62 G N -0.462 108.309 108.800 -0.048 0.000 2.418 62 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 62 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 62 G C 1.456 176.364 174.900 0.013 0.000 1.158 62 G CA 0.687 45.774 45.100 -0.021 0.000 0.771 62 G HN 0.502 nan 8.290 nan 0.000 0.545 63 E N 0.384 120.603 120.200 0.032 0.000 2.152 63 E HA -0.037 4.313 4.350 0.000 0.000 0.192 63 E C 2.807 179.443 176.600 0.059 0.000 0.983 63 E CA 0.379 56.827 56.400 0.081 0.000 0.818 63 E CB -0.558 29.238 29.700 0.161 0.000 0.758 63 E HN 0.308 nan 8.360 nan 0.000 0.467 64 V N 1.089 121.026 119.914 0.038 0.000 2.490 64 V HA -0.182 3.938 4.120 0.000 0.000 0.250 64 V C 2.318 178.428 176.094 0.025 0.000 1.061 64 V CA 1.968 64.285 62.300 0.027 0.000 1.064 64 V CB -0.891 30.936 31.823 0.007 0.000 0.670 64 V HN 0.333 nan 8.190 nan 0.000 0.461 65 G N -0.783 108.027 108.800 0.017 0.000 2.402 65 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 65 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 65 G C 1.481 176.396 174.900 0.025 0.000 1.162 65 G CA 0.514 45.621 45.100 0.012 0.000 0.777 65 G HN 0.467 nan 8.290 nan 0.000 0.539 66 E N 0.081 120.304 120.200 0.039 0.000 2.077 66 E HA -0.105 4.245 4.350 0.000 0.000 0.193 66 E C 2.499 179.143 176.600 0.073 0.000 0.989 66 E CA 0.664 57.093 56.400 0.048 0.000 0.800 66 E CB -0.436 29.297 29.700 0.055 0.000 0.746 66 E HN 0.365 nan 8.360 nan 0.000 0.452 67 L N 1.121 122.401 121.223 0.095 0.000 2.012 67 L HA -0.122 4.218 4.340 0.000 0.000 0.210 67 L C 2.248 179.255 176.870 0.228 0.000 1.073 67 L CA 2.187 57.125 54.840 0.164 0.000 0.748 67 L CB -0.877 41.262 42.059 0.134 0.000 0.891 67 L HN 0.045 nan 8.230 nan 0.000 0.431 68 A N -1.066 121.830 122.820 0.126 0.000 1.978 68 A HA -0.238 4.082 4.320 0.000 0.000 0.220 68 A C 2.174 179.804 177.584 0.077 0.000 1.170 68 A CA 1.772 53.871 52.037 0.103 0.000 0.636 68 A CB -0.651 18.353 19.000 0.008 0.000 0.810 68 A HN 0.626 nan 8.150 nan 0.000 0.448 69 E N -0.272 119.944 120.200 0.027 0.000 2.160 69 E HA -0.152 4.198 4.350 0.000 0.000 0.195 69 E C 1.713 178.280 176.600 -0.056 0.000 0.991 69 E CA 1.018 57.388 56.400 -0.049 0.000 0.810 69 E CB -0.268 29.417 29.700 -0.024 0.000 0.742 69 E HN 0.681 nan 8.360 nan 0.000 0.466 70 L N -0.631 120.605 121.223 0.021 0.000 2.376 70 L HA -0.085 4.255 4.340 0.000 0.000 0.219 70 L C 1.460 178.212 176.870 -0.196 0.000 1.133 70 L CA 0.711 55.493 54.840 -0.097 0.000 0.816 70 L CB -0.057 41.967 42.059 -0.060 0.000 0.933 70 L HN 0.106 nan 8.230 nan 0.000 0.449 71 F N -0.637 119.330 119.950 0.028 0.000 2.724 71 F HA 0.016 4.543 4.527 0.000 0.000 0.306 71 F C 2.451 178.204 175.800 -0.078 0.000 1.100 71 F CA -0.206 57.832 58.000 0.064 0.000 1.255 71 F CB -0.071 38.983 39.000 0.090 0.000 1.072 71 F HN 0.056 nan 8.300 nan 0.000 0.589 72 Q N 0.273 120.005 119.800 -0.113 0.000 2.096 72 Q HA -0.262 4.079 4.340 0.000 0.000 0.208 72 Q C 0.954 176.691 176.000 -0.437 0.000 0.993 72 Q CA 2.502 58.031 55.803 -0.457 0.000 0.862 72 Q CB -1.072 27.121 28.738 -0.909 0.000 0.915 72 Q HN 0.629 nan 8.270 nan 0.000 0.416 73 W N 0.841 122.169 121.300 0.047 0.000 3.239 73 W HA 0.311 4.971 4.660 0.000 0.000 0.348 73 W C 0.080 176.616 176.519 0.028 0.000 1.183 73 W CA -1.008 56.350 57.345 0.022 0.000 1.819 73 W CB 0.785 30.236 29.460 -0.016 0.000 1.091 73 W HN -0.190 nan 8.180 nan 0.000 0.629 74 K N 2.173 122.695 120.400 0.203 0.000 2.180 74 K HA 0.165 4.485 4.320 0.000 0.000 0.250 74 K C 0.436 177.168 176.600 0.221 0.000 1.135 74 K CA 0.084 56.491 56.287 0.201 0.000 1.037 74 K CB 0.262 32.915 32.500 0.254 0.000 1.624 74 K HN 0.037 nan 8.250 nan 0.000 0.382 75 S N 0.136 115.944 115.700 0.181 0.000 2.694 75 S HA 0.107 4.577 4.470 0.000 0.000 0.278 75 S C 1.242 175.920 174.600 0.130 0.000 1.152 75 S CA -0.504 57.785 58.200 0.149 0.000 1.010 75 S CB 0.885 64.163 63.200 0.130 0.000 1.104 75 S HN 0.552 nan 8.310 nan 0.000 0.547 76 D N 0.100 120.560 120.400 0.100 0.000 2.172 76 D HA -0.217 4.423 4.640 0.000 0.000 0.196 76 D C 1.566 177.912 176.300 0.076 0.000 0.999 76 D CA 1.899 55.948 54.000 0.081 0.000 0.856 76 D CB -1.312 39.524 40.800 0.060 0.000 0.934 76 D HN 0.591 nan 8.370 nan 0.000 0.453 77 T N -0.140 114.457 114.554 0.071 0.000 3.155 77 T HA -0.061 4.289 4.350 0.000 0.000 0.264 77 T C 0.391 175.130 174.700 0.066 0.000 1.160 77 T CA 0.369 62.504 62.100 0.059 0.000 1.075 77 T CB -0.138 68.759 68.868 0.049 0.000 0.921 77 T HN 0.284 nan 8.240 nan 0.000 0.533 78 E N 1.641 121.894 120.200 0.089 0.000 2.320 78 E HA 0.427 4.777 4.350 0.000 0.000 0.264 78 E C -2.576 174.104 176.600 0.135 0.000 0.923 78 E CA -2.391 54.070 56.400 0.101 0.000 0.796 78 E CB 1.179 30.942 29.700 0.105 0.000 1.262 78 E HN 0.172 nan 8.360 nan 0.000 0.428 79 P HA 0.089 nan 4.420 nan 0.000 0.271 79 P C -0.142 177.336 177.300 0.298 0.000 1.216 79 P CA -0.188 63.022 63.100 0.183 0.000 0.776 79 P CB 0.717 32.520 31.700 0.172 0.000 0.881 80 G N 2.926 111.822 108.800 0.160 0.000 2.653 80 G HA2 0.206 4.166 3.960 0.000 0.000 0.265 80 G HA3 0.206 4.166 3.960 0.000 0.000 0.265 80 G C -1.356 173.332 174.900 -0.353 0.000 1.237 80 G CA -1.031 44.090 45.100 0.036 0.000 0.946 80 G HN 0.333 nan 8.290 nan 0.000 0.522 81 P HA -0.159 nan 4.420 nan 0.000 0.218 81 P C 1.419 178.289 177.300 -0.716 0.000 1.148 81 P CA 1.364 63.501 63.100 -1.606 0.000 0.822 81 P CB 0.058 30.998 31.700 -1.265 0.000 0.784 82 Q N -0.801 118.772 119.800 -0.378 0.000 2.482 82 Q HA 0.183 4.523 4.340 0.000 0.000 0.209 82 Q C 1.345 177.295 176.000 -0.085 0.000 0.961 82 Q CA 0.847 56.528 55.803 -0.205 0.000 0.945 82 Q CB -0.266 28.369 28.738 -0.171 0.000 1.012 82 Q HN 0.103 nan 8.270 nan 0.000 0.515 83 A N -0.422 122.371 122.820 -0.045 0.000 2.508 83 A HA 0.230 4.550 4.320 0.000 0.000 0.257 83 A C -0.511 177.200 177.584 0.212 0.000 1.226 83 A CA -0.687 51.393 52.037 0.072 0.000 0.947 83 A CB 0.116 19.163 19.000 0.078 0.000 1.079 83 A HN 0.312 nan 8.150 nan 0.000 0.531 84 W N 1.022 122.307 121.300 -0.025 0.000 2.126 84 W HA 0.411 5.071 4.660 0.000 0.000 0.346 84 W C -2.555 173.948 176.519 -0.026 0.000 1.279 84 W CA -2.170 55.153 57.345 -0.036 0.000 1.259 84 W CB -0.473 28.949 29.460 -0.063 0.000 1.133 84 W HN 0.030 nan 8.180 nan 0.000 0.592 85 P HA 0.055 nan 4.420 nan 0.000 0.268 85 P C -1.809 175.548 177.300 0.095 0.000 1.205 85 P CA -0.609 62.544 63.100 0.088 0.000 0.771 85 P CB 0.358 32.070 31.700 0.021 0.000 0.858 86 P HA -0.261 nan 4.420 nan 0.000 0.220 86 P C 1.237 178.570 177.300 0.056 0.000 1.155 86 P CA 2.016 65.153 63.100 0.061 0.000 0.880 86 P CB -0.041 31.684 31.700 0.042 0.000 0.790 87 K N -0.562 119.861 120.400 0.037 0.000 2.057 87 K HA -0.168 4.152 4.320 0.000 0.000 0.207 87 K C 2.147 178.766 176.600 0.031 0.000 1.049 87 K CA 1.404 57.705 56.287 0.023 0.000 0.931 87 K CB -0.319 32.181 32.500 0.001 0.000 0.714 87 K HN 0.250 nan 8.250 nan 0.000 0.440 88 E N 0.271 120.491 120.200 0.033 0.000 2.106 88 E HA -0.144 4.206 4.350 0.000 0.000 0.192 88 E C 2.075 178.794 176.600 0.198 0.000 0.984 88 E CA 0.850 57.273 56.400 0.039 0.000 0.806 88 E CB 0.116 29.765 29.700 -0.085 0.000 0.750 88 E HN 0.195 nan 8.360 nan 0.000 0.458 89 R N 0.158 120.789 120.500 0.218 0.000 2.120 89 R HA -0.083 4.257 4.340 0.000 0.000 0.234 89 R C 2.298 178.663 176.300 0.109 0.000 1.123 89 R CA 0.970 57.181 56.100 0.184 0.000 0.975 89 R CB -0.189 30.183 30.300 0.120 0.000 0.866 89 R HN 0.087 nan 8.270 nan 0.000 0.446 90 A N 1.151 124.019 122.820 0.080 0.000 1.930 90 A HA -0.083 4.237 4.320 0.000 0.000 0.217 90 A C 2.340 179.954 177.584 0.051 0.000 1.175 90 A CA 1.581 53.650 52.037 0.052 0.000 0.627 90 A CB -0.488 18.534 19.000 0.037 0.000 0.815 90 A HN 0.381 nan 8.150 nan 0.000 0.443 91 A N -0.530 122.326 122.820 0.059 0.000 1.930 91 A HA -0.003 4.317 4.320 0.000 0.000 0.217 91 A C 2.104 179.734 177.584 0.077 0.000 1.175 91 A CA 1.662 53.730 52.037 0.052 0.000 0.627 91 A CB -0.559 18.460 19.000 0.032 0.000 0.815 91 A HN 0.661 nan 8.150 nan 0.000 0.443 92 L N -0.023 121.272 121.223 0.120 0.000 2.046 92 L HA -0.183 4.157 4.340 0.000 0.000 0.208 92 L C 2.413 179.332 176.870 0.081 0.000 1.077 92 L CA 2.270 57.191 54.840 0.135 0.000 0.747 92 L CB -0.734 41.417 42.059 0.154 0.000 0.896 92 L HN 0.512 nan 8.230 nan 0.000 0.432 93 Q N -0.674 119.159 119.800 0.055 0.000 2.119 93 Q HA -0.198 4.142 4.340 0.000 0.000 0.201 93 Q C 2.034 178.042 176.000 0.014 0.000 0.972 93 Q CA 1.824 57.643 55.803 0.027 0.000 0.847 93 Q CB -0.167 28.583 28.738 0.021 0.000 0.903 93 Q HN 0.648 nan 8.270 nan 0.000 0.433 94 E N 0.542 120.755 120.200 0.021 0.000 2.028 94 E HA -0.175 4.175 4.350 0.000 0.000 0.191 94 E C 1.987 178.596 176.600 0.014 0.000 0.988 94 E CA 0.821 57.225 56.400 0.007 0.000 0.799 94 E CB 0.074 29.782 29.700 0.012 0.000 0.755 94 E HN 0.266 nan 8.360 nan 0.000 0.447 95 E N 0.737 120.962 120.200 0.042 0.000 2.072 95 E HA -0.140 4.210 4.350 0.000 0.000 0.191 95 E C 2.130 178.760 176.600 0.050 0.000 0.985 95 E CA 0.540 56.974 56.400 0.057 0.000 0.801 95 E CB -0.231 29.521 29.700 0.087 0.000 0.750 95 E HN 0.140 nan 8.360 nan 0.000 0.452 96 L N 1.176 122.429 121.223 0.049 0.000 2.042 96 L HA -0.128 4.212 4.340 0.000 0.000 0.210 96 L C 2.254 179.119 176.870 -0.010 0.000 1.076 96 L CA 1.444 56.301 54.840 0.029 0.000 0.749 96 L CB -1.389 40.685 42.059 0.025 0.000 0.893 96 L HN 0.022 nan 8.230 nan 0.000 0.432 97 S N -0.322 115.361 115.700 -0.028 0.000 2.348 97 S HA -0.173 4.297 4.470 0.000 0.000 0.221 97 S C 1.557 176.108 174.600 -0.082 0.000 1.033 97 S CA 1.266 59.426 58.200 -0.067 0.000 1.010 97 S CB -0.258 62.898 63.200 -0.073 0.000 0.891 97 S HN 0.453 nan 8.310 nan 0.000 0.442 98 D N 1.216 121.581 120.400 -0.059 0.000 2.133 98 D HA -0.091 4.549 4.640 0.000 0.000 0.195 98 D C 2.055 178.347 176.300 -0.013 0.000 0.997 98 D CA 0.875 54.833 54.000 -0.071 0.000 0.840 98 D CB -0.626 40.189 40.800 0.024 0.000 0.947 98 D HN 0.211 nan 8.370 nan 0.000 0.452 99 V N 0.990 120.926 119.914 0.036 0.000 2.343 99 V HA -0.221 3.899 4.120 0.000 0.000 0.247 99 V C 2.490 178.594 176.094 0.017 0.000 1.051 99 V CA 1.118 63.457 62.300 0.064 0.000 1.036 99 V CB -0.480 31.369 31.823 0.044 0.000 0.654 99 V HN 0.131 nan 8.190 nan 0.000 0.451 100 L N -0.203 121.000 121.223 -0.034 0.000 2.017 100 L HA -0.143 4.197 4.340 0.000 0.000 0.208 100 L C 2.268 179.075 176.870 -0.106 0.000 1.073 100 L CA 1.910 56.714 54.840 -0.060 0.000 0.745 100 L CB -0.585 41.427 42.059 -0.079 0.000 0.894 100 L HN 0.140 nan 8.230 nan 0.000 0.432 101 I N -0.851 119.612 120.570 -0.179 0.000 2.127 101 I HA -0.358 3.812 4.170 0.000 0.000 0.241 101 I C 2.558 178.455 176.117 -0.367 0.000 1.075 101 I CA 1.819 62.931 61.300 -0.314 0.000 1.334 101 I CB -1.667 36.073 38.000 -0.433 0.000 1.040 101 I HN 0.315 nan 8.210 nan 0.000 0.405 102 Y N -0.020 120.168 120.300 -0.188 0.000 2.352 102 Y HA -0.219 4.331 4.550 0.000 0.000 0.292 102 Y C 2.464 178.272 175.900 -0.153 0.000 1.136 102 Y CA 0.387 58.375 58.100 -0.188 0.000 1.227 102 Y CB -0.197 38.203 38.460 -0.098 0.000 0.991 102 Y HN 0.114 nan 8.280 nan 0.000 0.545 103 L N 0.067 121.309 121.223 0.032 0.000 2.027 103 L HA -0.134 4.206 4.340 0.000 0.000 0.206 103 L C 2.465 179.315 176.870 -0.034 0.000 1.074 103 L CA 1.613 56.456 54.840 0.004 0.000 0.745 103 L CB -0.965 41.093 42.059 -0.000 0.000 0.898 103 L HN 0.192 nan 8.230 nan 0.000 0.433 104 V N -2.029 117.839 119.914 -0.077 0.000 2.307 104 V HA -0.148 3.972 4.120 0.000 0.000 0.245 104 V C 2.522 178.558 176.094 -0.096 0.000 1.045 104 V CA 1.547 63.799 62.300 -0.080 0.000 1.024 104 V CB -1.874 29.892 31.823 -0.096 0.000 0.651 104 V HN 0.418 nan 8.190 nan 0.000 0.449 105 A N 0.839 123.535 122.820 -0.207 0.000 1.883 105 A HA -0.174 4.146 4.320 0.000 0.000 0.217 105 A C 2.232 179.777 177.584 -0.064 0.000 1.186 105 A CA 2.367 54.272 52.037 -0.222 0.000 0.624 105 A CB -0.871 17.817 19.000 -0.520 0.000 0.822 105 A HN 0.669 nan 8.150 nan 0.000 0.444 106 L N -0.226 120.975 121.223 -0.036 0.000 2.017 106 L HA -0.084 4.256 4.340 0.000 0.000 0.208 106 L C 2.676 179.555 176.870 0.015 0.000 1.073 106 L CA 2.386 57.227 54.840 0.002 0.000 0.745 106 L CB -0.946 41.116 42.059 0.005 0.000 0.894 106 L HN 0.354 nan 8.230 nan 0.000 0.432 107 A N -0.499 122.327 122.820 0.010 0.000 1.902 107 A HA -0.102 4.218 4.320 0.000 0.000 0.217 107 A C 2.457 180.073 177.584 0.053 0.000 1.181 107 A CA 1.991 54.043 52.037 0.025 0.000 0.623 107 A CB -1.241 17.767 19.000 0.013 0.000 0.818 107 A HN 0.608 nan 8.150 nan 0.000 0.443 108 A N -0.128 122.722 122.820 0.050 0.000 1.865 108 A HA -0.192 4.128 4.320 0.000 0.000 0.217 108 A C 2.172 179.854 177.584 0.165 0.000 1.191 108 A CA 2.267 54.356 52.037 0.088 0.000 0.623 108 A CB -0.544 18.500 19.000 0.072 0.000 0.826 108 A HN 0.459 nan 8.150 nan 0.000 0.444 109 R N -0.216 120.357 120.500 0.122 0.000 2.117 109 R HA -0.161 4.179 4.340 0.000 0.000 0.243 109 R C 1.613 177.957 176.300 0.074 0.000 1.143 109 R CA 2.200 58.369 56.100 0.115 0.000 0.968 109 R CB -1.333 29.012 30.300 0.076 0.000 0.863 109 R HN 0.537 nan 8.270 nan 0.000 0.444 110 C N -0.573 118.770 119.300 0.072 0.000 2.626 110 C HA 0.212 4.672 4.460 0.000 0.000 0.266 110 C C 0.030 175.091 174.990 0.119 0.000 1.317 110 C CA 0.086 59.126 59.018 0.037 0.000 1.716 110 C CB -1.806 25.953 27.740 0.031 0.000 1.819 110 C HN 0.701 nan 8.230 nan 0.000 0.578 111 H N -1.380 117.701 119.070 0.018 0.000 2.770 111 H HA -0.146 4.410 4.556 0.000 0.000 0.309 111 H C -0.249 175.086 175.328 0.012 0.000 1.206 111 H CA -0.006 56.052 56.048 0.017 0.000 1.147 111 H CB -1.282 28.490 29.762 0.017 0.000 1.422 111 H HN 0.297 nan 8.280 nan 0.000 0.420 112 V N 1.419 121.401 119.914 0.113 0.000 2.394 112 V HA 0.040 4.160 4.120 0.000 0.000 0.282 112 V C 0.613 176.728 176.094 0.036 0.000 1.031 112 V CA -0.455 61.882 62.300 0.061 0.000 0.881 112 V CB 1.769 33.618 31.823 0.044 0.000 0.982 112 V HN 0.261 nan 8.190 nan 0.000 0.451 113 D N 4.228 124.641 120.400 0.023 0.000 2.455 113 D HA 0.050 4.690 4.640 0.000 0.000 0.234 113 D C 0.872 177.179 176.300 0.011 0.000 1.224 113 D CA -0.207 53.799 54.000 0.010 0.000 0.999 113 D CB 0.830 41.633 40.800 0.004 0.000 1.072 113 D HN 0.375 nan 8.370 nan 0.000 0.514 114 L N 6.389 127.619 121.223 0.012 0.000 1.990 114 L HA -0.080 4.260 4.340 0.000 0.000 0.213 114 L C -0.894 175.983 176.870 0.010 0.000 1.072 114 L CA 2.032 56.878 54.840 0.011 0.000 0.755 114 L CB -1.281 40.782 42.059 0.008 0.000 0.889 114 L HN 0.338 nan 8.230 nan 0.000 0.432 115 P HA -0.229 nan 4.420 nan 0.000 0.215 115 P C 1.521 178.826 177.300 0.010 0.000 1.157 115 P CA 1.536 64.643 63.100 0.011 0.000 0.874 115 P CB -0.014 31.691 31.700 0.009 0.000 0.790 116 Q N 0.099 119.904 119.800 0.008 0.000 2.046 116 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 116 Q C 2.066 178.070 176.000 0.008 0.000 0.975 116 Q CA 2.056 57.863 55.803 0.007 0.000 0.836 116 Q CB -1.414 27.327 28.738 0.005 0.000 0.896 116 Q HN 0.082 nan 8.270 nan 0.000 0.428 117 A N -0.283 122.542 122.820 0.009 0.000 1.997 117 A HA -0.194 4.126 4.320 0.000 0.000 0.221 117 A C 2.226 179.815 177.584 0.008 0.000 1.172 117 A CA 1.880 53.922 52.037 0.009 0.000 0.645 117 A CB -0.913 18.094 19.000 0.011 0.000 0.813 117 A HN 0.310 nan 8.150 nan 0.000 0.454 118 V N -0.351 119.569 119.914 0.009 0.000 2.667 118 V HA -0.196 3.924 4.120 0.000 0.000 0.252 118 V C 2.283 178.381 176.094 0.007 0.000 1.065 118 V CA 1.739 64.045 62.300 0.009 0.000 1.083 118 V CB -0.562 31.269 31.823 0.013 0.000 0.692 118 V HN 0.579 nan 8.190 nan 0.000 0.468 119 I N -0.184 120.390 120.570 0.006 0.000 2.339 119 I HA -0.104 4.066 4.170 0.000 0.000 0.245 119 I C 2.221 178.339 176.117 0.003 0.000 1.096 119 I CA 0.985 62.288 61.300 0.004 0.000 1.408 119 I CB -0.272 37.730 38.000 0.004 0.000 1.092 119 I HN 0.188 nan 8.210 nan 0.000 0.423 120 S N 0.615 116.317 115.700 0.004 0.000 2.584 120 S HA -0.140 4.330 4.470 0.000 0.000 0.240 120 S C 1.679 176.281 174.600 0.003 0.000 0.975 120 S CA 0.958 59.160 58.200 0.004 0.000 0.949 120 S CB -0.252 62.951 63.200 0.005 0.000 0.761 120 S HN 0.382 nan 8.310 nan 0.000 0.536 121 K N 1.197 121.599 120.400 0.003 0.000 2.267 121 K HA 0.224 4.544 4.320 0.000 0.000 0.213 121 K C 1.855 178.455 176.600 0.000 0.000 1.060 121 K CA 0.194 56.482 56.287 0.002 0.000 0.935 121 K CB -0.203 32.299 32.500 0.002 0.000 1.096 121 K HN 0.211 nan 8.250 nan 0.000 0.468 122 M N 1.740 121.340 119.600 -0.000 0.000 2.337 122 M HA -0.126 4.354 4.480 0.000 0.000 0.261 122 M C -0.397 175.902 176.300 -0.002 0.000 1.067 122 M CA 1.142 56.441 55.300 -0.002 0.000 1.074 122 M CB -0.808 31.790 32.600 -0.002 0.000 1.395 122 M HN 0.266 nan 8.290 nan 0.000 0.431 123 D N 0.000 120.399 120.400 -0.001 0.000 6.856 123 D HA 0.000 4.640 4.640 0.000 0.000 0.175 123 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 123 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 123 D HN 0.000 nan 8.370 nan 0.000 0.683