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 1oi0_1_D DATA FIRST_RESID 4 DATA SEQUENCE MKISRGLLKT ILEAAKSAHP DEFIALLSGS KDVMDELIFL PFVSGXXXXX DATA SEQUENCE XXXXXXPIGM KVFGTVHSHP SPScRPSEED LSLFTRFGKY HIIVcYPYDE DATA SEQUENCE NSWKCYNRKG EEVELEVVE 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.129 176.300 -0.285 0.000 1.140 4 M CA 0.000 55.128 55.300 -0.286 0.000 0.988 4 M CB 0.000 32.248 32.600 -0.587 0.000 1.302 5 K N 3.354 123.568 120.400 -0.311 0.000 2.295 5 K HA 0.909 5.231 4.320 0.003 0.000 0.239 5 K C -1.396 175.016 176.600 -0.313 0.000 0.991 5 K CA -0.985 55.153 56.287 -0.248 0.000 0.845 5 K CB 2.831 35.227 32.500 -0.173 0.000 1.197 5 K HN 0.741 nan 8.250 nan 0.000 0.441 6 I N 0.572 120.994 120.570 -0.247 0.000 2.692 6 I HA 0.182 4.354 4.170 0.003 0.000 0.293 6 I C -0.904 175.087 176.117 -0.211 0.000 1.200 6 I CA -0.438 60.702 61.300 -0.267 0.000 1.036 6 I CB 2.121 39.927 38.000 -0.324 0.000 1.258 6 I HN 0.826 nan 8.210 nan 0.000 0.421 7 S N 5.543 121.131 115.700 -0.186 0.000 2.565 7 S HA 0.302 4.774 4.470 0.003 0.000 0.274 7 S C 0.889 175.385 174.600 -0.173 0.000 1.309 7 S CA -0.547 57.565 58.200 -0.146 0.000 1.043 7 S CB 1.782 64.917 63.200 -0.109 0.000 0.939 7 S HN 0.830 nan 8.310 nan 0.000 0.504 8 R N 2.728 123.143 120.500 -0.141 0.000 2.152 8 R HA 0.037 4.379 4.340 0.003 0.000 0.232 8 R C 2.065 178.285 176.300 -0.134 0.000 1.117 8 R CA 1.891 57.902 56.100 -0.149 0.000 0.981 8 R CB -1.378 28.866 30.300 -0.093 0.000 0.870 8 R HN 0.870 nan 8.270 nan 0.000 0.451 9 G N 0.501 109.238 108.800 -0.105 0.000 2.422 9 G HA2 -0.236 3.726 3.960 0.003 0.000 0.218 9 G HA3 -0.236 3.726 3.960 0.003 0.000 0.218 9 G C 1.255 176.098 174.900 -0.095 0.000 1.146 9 G CA 0.813 45.864 45.100 -0.082 0.000 0.769 9 G HN 0.372 nan 8.290 nan 0.000 0.547 10 L N 0.354 121.504 121.223 -0.122 0.000 2.072 10 L HA 0.209 4.551 4.340 0.003 0.000 0.205 10 L C 2.680 179.451 176.870 -0.165 0.000 1.079 10 L CA 1.185 55.948 54.840 -0.128 0.000 0.752 10 L CB -0.447 41.526 42.059 -0.143 0.000 0.906 10 L HN 0.188 nan 8.230 nan 0.000 0.436 11 L N -0.666 120.409 121.223 -0.246 0.000 2.042 11 L HA -0.253 4.089 4.340 0.003 0.000 0.210 11 L C 2.570 179.323 176.870 -0.195 0.000 1.076 11 L CA 1.481 56.129 54.840 -0.319 0.000 0.749 11 L CB -0.560 41.193 42.059 -0.510 0.000 0.893 11 L HN 0.252 nan 8.230 nan 0.000 0.432 12 K N -0.729 119.585 120.400 -0.144 0.000 2.057 12 K HA -0.137 4.185 4.320 0.003 0.000 0.207 12 K C 2.096 178.646 176.600 -0.082 0.000 1.049 12 K CA 1.806 58.037 56.287 -0.093 0.000 0.931 12 K CB -0.310 32.148 32.500 -0.071 0.000 0.714 12 K HN 0.255 nan 8.250 nan 0.000 0.440 13 T N 1.757 116.267 114.554 -0.073 0.000 2.708 13 T HA -0.115 4.237 4.350 0.003 0.000 0.266 13 T C 1.915 176.565 174.700 -0.082 0.000 1.037 13 T CA 1.166 63.241 62.100 -0.042 0.000 1.146 13 T CB -0.187 68.680 68.868 -0.002 0.000 0.865 13 T HN 0.129 nan 8.240 nan 0.000 0.435 14 I N 0.626 121.138 120.570 -0.097 0.000 2.179 14 I HA -0.155 4.017 4.170 0.003 0.000 0.242 14 I C 2.235 178.233 176.117 -0.198 0.000 1.088 14 I CA 1.288 62.523 61.300 -0.108 0.000 1.357 14 I CB -0.346 37.664 38.000 0.017 0.000 1.051 14 I HN 0.200 nan 8.210 nan 0.000 0.409 15 L N 0.106 121.260 121.223 -0.114 0.000 2.083 15 L HA -0.209 4.133 4.340 0.003 0.000 0.209 15 L C 2.554 179.321 176.870 -0.171 0.000 1.083 15 L CA 1.123 55.912 54.840 -0.086 0.000 0.752 15 L CB -0.524 41.535 42.059 -0.001 0.000 0.899 15 L HN 0.226 nan 8.230 nan 0.000 0.433 16 E N 0.640 120.746 120.200 -0.157 0.000 2.106 16 E HA -0.173 4.179 4.350 0.003 0.000 0.192 16 E C 2.123 178.583 176.600 -0.234 0.000 0.984 16 E CA 1.416 57.727 56.400 -0.149 0.000 0.806 16 E CB -0.068 29.573 29.700 -0.098 0.000 0.750 16 E HN 0.352 nan 8.360 nan 0.000 0.458 17 A N 0.649 123.254 122.820 -0.359 0.000 1.930 17 A HA 0.028 4.350 4.320 0.003 0.000 0.217 17 A C 2.406 179.632 177.584 -0.597 0.000 1.175 17 A CA 1.825 53.550 52.037 -0.519 0.000 0.627 17 A CB -0.867 17.643 19.000 -0.816 0.000 0.815 17 A HN 0.370 nan 8.150 nan 0.000 0.443 18 A N 0.035 122.465 122.820 -0.651 0.000 1.898 18 A HA -0.138 4.184 4.320 0.003 0.000 0.216 18 A C 2.096 179.305 177.584 -0.625 0.000 1.181 18 A CA 1.728 53.437 52.037 -0.547 0.000 0.620 18 A CB -0.416 18.190 19.000 -0.656 0.000 0.819 18 A HN 0.527 nan 8.150 nan 0.000 0.442 19 K N 0.036 120.116 120.400 -0.534 0.000 2.097 19 K HA -0.080 4.242 4.320 0.003 0.000 0.206 19 K C 2.266 178.837 176.600 -0.048 0.000 1.049 19 K CA 1.544 57.705 56.287 -0.210 0.000 0.933 19 K CB -0.192 32.269 32.500 -0.065 0.000 0.717 19 K HN 0.421 nan 8.250 nan 0.000 0.442 20 S N 0.700 116.348 115.700 -0.086 0.000 2.402 20 S HA -0.085 4.387 4.470 0.003 0.000 0.229 20 S C 2.022 176.654 174.600 0.053 0.000 1.021 20 S CA 1.127 59.320 58.200 -0.012 0.000 0.974 20 S CB -0.025 63.150 63.200 -0.043 0.000 0.800 20 S HN 0.419 nan 8.310 nan 0.000 0.484 21 A N 0.948 123.788 122.820 0.034 0.000 2.021 21 A HA 0.044 4.365 4.320 0.003 0.000 0.216 21 A C 0.953 178.604 177.584 0.111 0.000 1.163 21 A CA 0.127 52.221 52.037 0.095 0.000 0.676 21 A CB -0.624 18.352 19.000 -0.040 0.000 0.818 21 A HN 0.550 nan 8.150 nan 0.000 0.453 22 H N 1.532 120.625 119.070 0.039 0.000 3.152 22 H HA -0.014 4.544 4.556 0.003 0.000 0.319 22 H C -1.429 173.966 175.328 0.112 0.000 0.994 22 H CA 0.145 56.272 56.048 0.133 0.000 1.370 22 H CB 0.926 30.852 29.762 0.274 0.000 1.322 22 H HN 0.182 nan 8.280 nan 0.000 0.590 23 P HA 0.016 nan 4.420 nan 0.000 0.245 23 P C -0.240 176.912 177.300 -0.248 0.000 1.212 23 P CA 0.111 62.762 63.100 -0.748 0.000 0.774 23 P CB 0.486 31.863 31.700 -0.539 0.000 0.999 24 D N 1.253 121.608 120.400 -0.075 0.000 2.360 24 D HA 0.114 4.756 4.640 0.003 0.000 0.242 24 D C 0.286 176.584 176.300 -0.003 0.000 1.184 24 D CA 0.163 54.160 54.000 -0.005 0.000 0.930 24 D CB 1.108 41.949 40.800 0.068 0.000 1.161 24 D HN 0.158 nan 8.370 nan 0.000 0.447 25 E N 0.600 120.796 120.200 -0.007 0.000 2.115 25 E HA 0.197 4.549 4.350 0.003 0.000 0.282 25 E C -0.323 176.111 176.600 -0.277 0.000 0.987 25 E CA -0.534 55.859 56.400 -0.011 0.000 0.797 25 E CB 0.836 30.593 29.700 0.095 0.000 1.086 25 E HN 0.283 nan 8.360 nan 0.000 0.397 26 F N 4.042 123.675 119.950 -0.528 0.000 2.382 26 F HA 0.587 5.116 4.527 0.003 0.000 0.331 26 F C -0.629 174.958 175.800 -0.354 0.000 1.121 26 F CA -0.651 56.709 58.000 -1.066 0.000 1.183 26 F CB 0.641 39.217 39.000 -0.707 0.000 1.207 26 F HN 0.391 nan 8.300 nan 0.000 0.555 27 I N 2.985 123.131 120.570 -0.707 0.000 2.841 27 I HA 0.743 4.915 4.170 0.003 0.000 0.298 27 I C -1.617 174.397 176.117 -0.172 0.000 1.304 27 I CA -0.695 60.257 61.300 -0.579 0.000 1.019 27 I CB 1.857 39.731 38.000 -0.210 0.000 1.282 27 I HN 1.120 nan 8.210 nan 0.000 0.432 28 A N 6.374 129.049 122.820 -0.242 0.000 2.581 28 A HA 0.755 5.076 4.320 0.003 0.000 0.290 28 A C -2.167 175.360 177.584 -0.095 0.000 1.119 28 A CA -0.655 51.343 52.037 -0.065 0.000 0.670 28 A CB 1.512 20.466 19.000 -0.075 0.000 1.280 28 A HN 0.598 nan 8.150 nan 0.000 0.425 29 L N 0.882 122.065 121.223 -0.067 0.000 2.295 29 L HA 0.457 4.799 4.340 0.003 0.000 0.285 29 L C -0.742 176.123 176.870 -0.008 0.000 1.035 29 L CA -0.506 54.321 54.840 -0.022 0.000 0.806 29 L CB 1.349 43.412 42.059 0.007 0.000 1.214 29 L HN 0.580 nan 8.230 nan 0.000 0.426 30 L N 3.428 124.676 121.223 0.042 0.000 2.361 30 L HA 0.312 4.654 4.340 0.003 0.000 0.278 30 L C 0.430 177.410 176.870 0.184 0.000 1.113 30 L CA 0.182 55.075 54.840 0.087 0.000 0.849 30 L CB 0.947 43.070 42.059 0.107 0.000 1.155 30 L HN 0.771 nan 8.230 nan 0.000 0.452 31 S N 1.728 117.536 115.700 0.180 0.000 2.697 31 S HA 1.022 5.494 4.470 0.003 0.000 0.289 31 S C -0.383 174.395 174.600 0.297 0.000 1.149 31 S CA -0.178 58.144 58.200 0.203 0.000 0.850 31 S CB 2.580 65.811 63.200 0.051 0.000 1.151 31 S HN 0.911 nan 8.310 nan 0.000 0.491 32 G N 0.225 109.197 108.800 0.287 0.000 2.327 32 G HA2 0.477 4.439 3.960 0.003 0.000 0.291 32 G HA3 0.477 4.439 3.960 0.003 0.000 0.291 32 G C -1.134 173.914 174.900 0.248 0.000 1.290 32 G CA -0.145 45.125 45.100 0.284 0.000 0.857 32 G HN 1.785 nan 8.290 nan 0.000 0.520 33 S N -0.453 115.362 115.700 0.191 0.000 2.501 33 S HA 0.784 5.256 4.470 0.003 0.000 0.301 33 S C 0.557 175.260 174.600 0.171 0.000 1.096 33 S CA 0.549 58.832 58.200 0.138 0.000 1.063 33 S CB 2.260 65.501 63.200 0.070 0.000 1.042 33 S HN 1.265 nan 8.310 nan 0.000 0.494 34 K N 0.793 121.290 120.400 0.160 0.000 2.081 34 K HA -0.236 4.086 4.320 0.003 0.000 0.150 34 K C -0.167 176.558 176.600 0.209 0.000 0.905 34 K CA 1.968 58.343 56.287 0.146 0.000 0.333 34 K CB -1.533 31.013 32.500 0.077 0.000 0.733 34 K HN 0.939 nan 8.250 nan 0.000 0.766 35 D N 1.178 121.633 120.400 0.090 0.000 2.643 35 D HA 0.249 4.891 4.640 0.003 0.000 0.244 35 D C -0.642 175.574 176.300 -0.140 0.000 1.257 35 D CA -0.015 53.984 54.000 -0.001 0.000 0.831 35 D CB 0.468 41.261 40.800 -0.011 0.000 1.043 35 D HN 0.092 nan 8.370 nan 0.000 0.488 36 V N 1.132 120.964 119.914 -0.137 0.000 2.612 36 V HA 0.278 4.400 4.120 0.003 0.000 0.301 36 V C -0.005 175.940 176.094 -0.248 0.000 1.059 36 V CA -0.702 61.471 62.300 -0.213 0.000 0.886 36 V CB 1.923 33.684 31.823 -0.104 0.000 1.007 36 V HN 0.147 nan 8.190 nan 0.000 0.426 37 M N 4.917 124.269 119.600 -0.412 0.000 2.156 37 M HA 0.342 4.824 4.480 0.003 0.000 0.345 37 M C -0.273 175.936 176.300 -0.152 0.000 1.398 37 M CA -0.001 55.120 55.300 -0.297 0.000 1.148 37 M CB 0.364 32.722 32.600 -0.404 0.000 1.663 37 M HN 0.858 nan 8.290 nan 0.000 0.464 38 D N 0.215 120.583 120.400 -0.054 0.000 2.563 38 D HA 0.195 4.837 4.640 0.003 0.000 0.256 38 D C -0.297 175.988 176.300 -0.025 0.000 1.400 38 D CA -0.111 53.857 54.000 -0.054 0.000 0.800 38 D CB 0.572 41.345 40.800 -0.044 0.000 1.145 38 D HN 0.257 nan 8.370 nan 0.000 0.501 39 E N 0.161 120.358 120.200 -0.004 0.000 2.429 39 E HA 0.584 4.936 4.350 0.003 0.000 0.276 39 E C -0.858 175.718 176.600 -0.039 0.000 0.953 39 E CA -0.728 55.667 56.400 -0.008 0.000 0.787 39 E CB 2.672 32.384 29.700 0.021 0.000 1.307 39 E HN 0.033 nan 8.360 nan 0.000 0.458 40 L N 1.320 122.488 121.223 -0.092 0.000 2.388 40 L HA 0.566 4.908 4.340 0.003 0.000 0.264 40 L C -0.444 176.317 176.870 -0.182 0.000 0.998 40 L CA -0.788 53.928 54.840 -0.207 0.000 0.817 40 L CB 2.017 43.779 42.059 -0.495 0.000 1.338 40 L HN 0.389 nan 8.230 nan 0.000 0.414 41 I N 2.157 122.637 120.570 -0.150 0.000 2.388 41 I HA 0.252 4.424 4.170 0.003 0.000 0.281 41 I C -0.603 175.495 176.117 -0.031 0.000 1.046 41 I CA -0.379 60.899 61.300 -0.037 0.000 1.187 41 I CB 0.755 38.760 38.000 0.009 0.000 1.351 41 I HN 0.301 nan 8.210 nan 0.000 0.472 42 F N 6.030 126.051 119.950 0.119 0.000 2.572 42 F HA 0.202 4.731 4.527 0.004 0.000 0.370 42 F C 0.450 176.319 175.800 0.116 0.000 1.103 42 F CA 0.396 58.497 58.000 0.168 0.000 1.286 42 F CB 0.426 39.518 39.000 0.153 0.000 1.105 42 F HN 0.221 nan 8.300 nan 0.000 0.583 43 L N 5.457 126.895 121.223 0.360 0.000 2.331 43 L HA 0.413 4.755 4.340 0.003 0.000 0.275 43 L C -1.945 175.019 176.870 0.157 0.000 1.022 43 L CA -2.045 52.918 54.840 0.205 0.000 0.812 43 L CB 1.650 43.792 42.059 0.140 0.000 1.257 43 L HN 0.399 nan 8.230 nan 0.000 0.435 44 P HA 0.067 nan 4.420 nan 0.000 0.241 44 P C -0.710 176.550 177.300 -0.066 0.000 1.760 44 P CA -0.235 62.804 63.100 -0.102 0.000 1.081 44 P CB -0.845 30.823 31.700 -0.054 0.000 1.975 45 F N 0.705 120.702 119.950 0.078 0.000 2.429 45 F HA 0.391 4.921 4.527 0.004 0.000 0.348 45 F C 0.088 175.920 175.800 0.053 0.000 1.109 45 F CA -1.489 56.550 58.000 0.064 0.000 1.232 45 F CB 0.122 39.177 39.000 0.092 0.000 1.157 45 F HN -0.148 nan 8.300 nan 0.000 0.564 46 V N 2.816 122.854 119.914 0.207 0.000 2.432 46 V HA 0.251 4.373 4.120 0.003 0.000 0.275 46 V C 0.106 176.307 176.094 0.177 0.000 1.043 46 V CA -0.740 61.630 62.300 0.118 0.000 0.925 46 V CB 0.873 32.739 31.823 0.072 0.000 0.985 46 V HN 0.951 nan 8.190 nan 0.000 0.466 47 S N 3.374 119.155 115.700 0.136 0.000 2.576 47 S HA 0.651 5.123 4.470 0.003 0.000 0.276 47 S C 0.667 175.317 174.600 0.083 0.000 1.339 47 S CA 0.421 58.704 58.200 0.137 0.000 1.039 47 S CB 1.075 64.338 63.200 0.104 0.000 0.902 47 S HN 1.685 nan 8.310 nan 0.000 0.516 61 I N 1.579 122.150 120.570 0.003 0.000 2.587 61 I HA 0.310 4.482 4.170 0.003 0.000 0.284 61 I C 1.483 177.600 176.117 0.000 0.000 1.134 61 I CA 1.566 62.866 61.300 0.000 0.000 1.410 61 I CB 0.032 38.033 38.000 0.002 0.000 1.392 61 I HN 0.861 nan 8.210 nan 0.000 0.545 62 G N 5.219 114.015 108.800 -0.006 0.000 2.241 62 G HA2 -0.299 3.663 3.960 0.003 0.000 0.244 62 G HA3 -0.299 3.663 3.960 0.003 0.000 0.244 62 G C 0.282 175.172 174.900 -0.018 0.000 0.998 62 G CA -0.418 44.678 45.100 -0.007 0.000 0.621 62 G HN 0.479 nan 8.290 nan 0.000 0.519 63 M N 1.940 121.528 119.600 -0.019 0.000 2.269 63 M HA 0.514 4.995 4.480 0.003 0.000 0.350 63 M C 0.528 176.771 176.300 -0.094 0.000 1.429 63 M CA 0.735 56.016 55.300 -0.033 0.000 1.063 63 M CB 0.288 32.879 32.600 -0.014 0.000 1.841 63 M HN 0.295 nan 8.290 nan 0.000 0.455 64 K N 2.362 122.646 120.400 -0.195 0.000 2.350 64 K HA 0.717 5.039 4.320 0.003 0.000 0.241 64 K C -1.360 174.978 176.600 -0.436 0.000 0.994 64 K CA -1.103 54.976 56.287 -0.347 0.000 0.839 64 K CB 1.917 34.099 32.500 -0.531 0.000 1.244 64 K HN 0.332 nan 8.250 nan 0.000 0.443 65 V N 3.012 122.711 119.914 -0.358 0.000 2.311 65 V HA 0.153 4.275 4.120 0.003 0.000 0.275 65 V C -0.074 175.871 176.094 -0.248 0.000 1.022 65 V CA -0.236 61.939 62.300 -0.209 0.000 0.830 65 V CB 0.277 32.074 31.823 -0.044 0.000 1.012 65 V HN 0.678 nan 8.190 nan 0.000 0.452 66 F N 3.079 123.058 119.950 0.049 0.000 2.512 66 F HA 0.431 4.961 4.527 0.004 0.000 0.296 66 F C 1.613 177.397 175.800 -0.028 0.000 1.110 66 F CA 1.058 59.111 58.000 0.089 0.000 1.446 66 F CB 0.116 39.227 39.000 0.185 0.000 1.092 66 F HN 0.695 nan 8.300 nan 0.000 0.554 67 G N -0.760 108.107 108.800 0.111 0.000 2.491 67 G HA2 0.340 4.302 3.960 0.003 0.000 0.183 67 G HA3 0.340 4.302 3.960 0.003 0.000 0.183 67 G C -0.929 174.035 174.900 0.107 0.000 1.221 67 G CA -0.262 44.819 45.100 -0.031 0.000 0.996 67 G HN 0.206 nan 8.290 nan 0.000 0.474 68 T N -2.871 111.795 114.554 0.187 0.000 2.887 68 T HA 0.827 5.179 4.350 0.003 0.000 0.292 68 T C -1.218 173.557 174.700 0.124 0.000 1.087 68 T CA -0.243 61.950 62.100 0.155 0.000 1.009 68 T CB 1.813 70.781 68.868 0.167 0.000 1.203 68 T HN 2.018 nan 8.240 nan 0.000 0.518 69 V N 2.487 122.421 119.914 0.034 0.000 2.808 69 V HA 0.730 4.852 4.120 0.003 0.000 0.308 69 V C -1.686 174.300 176.094 -0.179 0.000 1.099 69 V CA -0.459 61.837 62.300 -0.006 0.000 0.920 69 V CB 1.635 33.455 31.823 -0.004 0.000 1.014 69 V HN 1.445 nan 8.190 nan 0.000 0.425 70 H N 2.854 121.774 119.070 -0.250 0.000 3.008 70 H HA 0.752 5.310 4.556 0.003 0.000 0.354 70 H C -1.130 174.099 175.328 -0.165 0.000 1.252 70 H CA -0.175 55.627 56.048 -0.410 0.000 1.117 70 H CB 1.765 31.395 29.762 -0.219 0.000 1.857 70 H HN 0.740 nan 8.280 nan 0.000 0.547 71 S N 0.439 116.101 115.700 -0.063 0.000 2.638 71 S HA 0.457 4.928 4.470 0.003 0.000 0.298 71 S C -0.755 174.018 174.600 0.290 0.000 1.111 71 S CA -0.782 57.493 58.200 0.126 0.000 1.027 71 S CB 1.696 65.084 63.200 0.313 0.000 1.064 71 S HN 0.782 nan 8.310 nan 0.000 0.525 72 H N 0.987 120.223 119.070 0.277 0.000 2.529 72 H HA 0.363 4.920 4.556 0.002 0.000 0.348 72 H C -1.787 173.740 175.328 0.331 0.000 1.079 72 H CA -2.383 53.807 56.048 0.237 0.000 1.198 72 H CB 2.318 32.178 29.762 0.164 0.000 1.521 72 H HN 0.515 nan 8.280 nan 0.000 0.514 73 P HA -0.083 nan 4.420 nan 0.000 0.236 73 P C 0.264 177.669 177.300 0.175 0.000 1.177 73 P CA 0.392 63.668 63.100 0.294 0.000 0.773 73 P CB 0.465 32.162 31.700 -0.005 0.000 0.878 74 S N -0.620 115.168 115.700 0.148 0.000 2.687 74 S HA 0.447 4.919 4.470 0.003 0.000 0.283 74 S C -2.113 172.583 174.600 0.160 0.000 1.170 74 S CA -1.535 56.720 58.200 0.091 0.000 1.008 74 S CB 0.995 64.217 63.200 0.038 0.000 1.026 74 S HN -0.224 nan 8.310 nan 0.000 0.541 75 P HA 0.125 nan 4.420 nan 0.000 0.239 75 P C -0.034 177.335 177.300 0.115 0.000 1.184 75 P CA 0.407 63.581 63.100 0.124 0.000 0.760 75 P CB 0.019 31.782 31.700 0.104 0.000 0.884 76 S N -0.740 115.048 115.700 0.148 0.000 2.452 76 S HA 0.161 4.633 4.470 0.003 0.000 0.284 76 S C 0.789 175.566 174.600 0.295 0.000 1.171 76 S CA -0.521 57.784 58.200 0.175 0.000 1.064 76 S CB -0.147 63.133 63.200 0.134 0.000 0.967 76 S HN 0.090 nan 8.310 nan 0.000 0.484 77 c N 5.564 124.295 118.600 0.219 0.000 2.780 77 c HA 0.362 4.934 4.570 0.003 0.000 0.287 77 c C 1.003 175.266 174.090 0.289 0.000 1.288 77 c CA -0.459 55.995 56.329 0.209 0.000 1.713 77 c CB -1.589 41.007 42.510 0.144 0.000 1.955 77 c HN 0.752 nan 8.230 nan 0.000 0.613 78 R N 2.525 123.180 120.500 0.258 0.000 2.441 78 R HA 0.293 4.635 4.340 0.003 0.000 0.284 78 R C -2.406 173.962 176.300 0.113 0.000 1.070 78 R CA -0.863 55.337 56.100 0.167 0.000 1.047 78 R CB 0.329 30.695 30.300 0.109 0.000 1.016 78 R HN 0.247 nan 8.270 nan 0.000 0.477 79 P HA 0.041 nan 4.420 nan 0.000 0.278 79 P C -0.706 176.540 177.300 -0.091 0.000 1.238 79 P CA -0.361 62.671 63.100 -0.114 0.000 0.794 79 P CB 1.486 32.977 31.700 -0.349 0.000 0.955 80 S N 1.165 116.819 115.700 -0.077 0.000 2.745 80 S HA 0.258 4.729 4.470 0.003 0.000 0.292 80 S C 1.181 175.687 174.600 -0.156 0.000 1.133 80 S CA -0.613 57.531 58.200 -0.093 0.000 0.998 80 S CB 0.853 64.010 63.200 -0.072 0.000 1.087 80 S HN 0.371 nan 8.310 nan 0.000 0.551 81 E N 1.109 121.237 120.200 -0.121 0.000 2.118 81 E HA -0.164 4.188 4.350 0.003 0.000 0.195 81 E C 1.821 178.324 176.600 -0.160 0.000 0.992 81 E CA 1.458 57.782 56.400 -0.126 0.000 0.804 81 E CB -0.372 29.277 29.700 -0.084 0.000 0.741 81 E HN 0.763 nan 8.360 nan 0.000 0.458 82 E N 0.796 120.908 120.200 -0.146 0.000 2.077 82 E HA -0.183 4.169 4.350 0.003 0.000 0.193 82 E C 1.718 178.168 176.600 -0.251 0.000 0.989 82 E CA 1.063 57.371 56.400 -0.153 0.000 0.800 82 E CB -0.063 29.568 29.700 -0.116 0.000 0.746 82 E HN 0.204 nan 8.360 nan 0.000 0.452 83 D N 0.912 121.113 120.400 -0.333 0.000 2.117 83 D HA -0.133 4.509 4.640 0.003 0.000 0.197 83 D C 2.098 177.732 176.300 -1.109 0.000 0.987 83 D CA 0.786 54.394 54.000 -0.653 0.000 0.829 83 D CB -0.236 40.229 40.800 -0.557 0.000 0.961 83 D HN 0.155 nan 8.370 nan 0.000 0.460 84 L N 0.972 121.753 121.223 -0.736 0.000 2.131 84 L HA -0.160 4.182 4.340 0.003 0.000 0.210 84 L C 2.493 179.195 176.870 -0.281 0.000 1.092 84 L CA 1.327 55.860 54.840 -0.512 0.000 0.759 84 L CB -0.609 41.310 42.059 -0.233 0.000 0.903 84 L HN 0.087 nan 8.230 nan 0.000 0.435 85 S N 0.043 115.608 115.700 -0.225 0.000 2.423 85 S HA -0.165 4.307 4.470 0.003 0.000 0.231 85 S C 1.873 176.438 174.600 -0.058 0.000 1.014 85 S CA 0.821 58.956 58.200 -0.109 0.000 0.965 85 S CB -0.470 62.679 63.200 -0.086 0.000 0.785 85 S HN 0.332 nan 8.310 nan 0.000 0.495 86 L N 0.497 121.655 121.223 -0.108 0.000 2.044 86 L HA 0.185 4.527 4.340 0.003 0.000 0.205 86 L C 2.050 179.049 176.870 0.216 0.000 1.075 86 L CA 1.607 56.498 54.840 0.085 0.000 0.747 86 L CB -0.892 41.149 42.059 -0.031 0.000 0.903 86 L HN 0.173 nan 8.230 nan 0.000 0.435 87 F N -0.092 119.714 119.950 -0.241 0.000 2.095 87 F HA -0.199 4.328 4.527 0.000 0.000 0.298 87 F C 2.849 178.530 175.800 -0.198 0.000 1.104 87 F CA 1.571 59.164 58.000 -0.678 0.000 1.232 87 F CB -1.941 36.718 39.000 -0.568 0.000 0.987 87 F HN 0.182 nan 8.300 nan 0.000 0.475 88 T N -0.250 114.376 114.554 0.120 0.000 2.897 88 T HA -0.148 4.204 4.350 0.003 0.000 0.271 88 T C 2.141 176.864 174.700 0.039 0.000 1.084 88 T CA 1.266 63.417 62.100 0.085 0.000 1.123 88 T CB -0.032 68.857 68.868 0.035 0.000 0.865 88 T HN 0.201 nan 8.240 nan 0.000 0.496 89 R N -1.271 119.239 120.500 0.017 0.000 2.206 89 R HA 0.193 4.535 4.340 0.003 0.000 0.198 89 R C 0.111 176.213 176.300 -0.330 0.000 0.986 89 R CA 0.414 56.402 56.100 -0.186 0.000 1.029 89 R CB 0.313 30.432 30.300 -0.302 0.000 0.966 89 R HN 0.358 nan 8.270 nan 0.000 0.487 90 F N 0.637 120.671 119.950 0.140 0.000 2.798 90 F HA 0.381 4.909 4.527 0.002 0.000 0.333 90 F C 0.707 176.692 175.800 0.308 0.000 1.324 90 F CA -0.088 58.033 58.000 0.201 0.000 1.183 90 F CB 1.287 40.411 39.000 0.205 0.000 1.132 90 F HN 0.112 nan 8.300 nan 0.000 0.521 91 G N 0.591 109.572 108.800 0.301 0.000 2.549 91 G HA2 -0.212 3.750 3.960 0.003 0.000 0.404 91 G HA3 -0.212 3.750 3.960 0.003 0.000 0.404 91 G C 0.262 175.218 174.900 0.093 0.000 1.292 91 G CA -0.229 44.962 45.100 0.151 0.000 0.935 91 G HN 0.319 nan 8.290 nan 0.000 0.512 92 K N -1.423 118.865 120.400 -0.187 0.000 2.244 92 K HA 0.255 4.577 4.320 0.003 0.000 0.200 92 K C -0.004 176.219 176.600 -0.628 0.000 1.052 92 K CA 0.503 56.556 56.287 -0.390 0.000 0.980 92 K CB 0.132 32.266 32.500 -0.610 0.000 0.838 92 K HN 0.411 nan 8.250 nan 0.000 0.481 93 Y N 1.026 121.103 120.300 -0.371 0.000 2.341 93 Y HA 0.344 4.895 4.550 0.001 0.000 0.337 93 Y C -0.478 174.945 175.900 -0.794 0.000 1.014 93 Y CA -0.921 56.940 58.100 -0.399 0.000 1.111 93 Y CB 1.352 39.713 38.460 -0.164 0.000 1.194 93 Y HN 0.014 nan 8.280 nan 0.000 0.462 94 H N 4.351 123.380 119.070 -0.069 0.000 2.840 94 H HA 0.476 5.033 4.556 0.002 0.000 0.340 94 H C -0.927 174.322 175.328 -0.132 0.000 1.004 94 H CA -0.591 55.280 56.048 -0.295 0.000 1.288 94 H CB 2.040 31.088 29.762 -1.189 0.000 1.607 94 H HN 0.601 nan 8.280 nan 0.000 0.522 95 I N 4.001 124.617 120.570 0.077 0.000 2.460 95 I HA 0.355 4.527 4.170 0.003 0.000 0.298 95 I C 0.064 176.248 176.117 0.111 0.000 0.989 95 I CA -0.671 60.704 61.300 0.125 0.000 1.173 95 I CB 1.850 39.910 38.000 0.100 0.000 1.338 95 I HN 0.332 nan 8.210 nan 0.000 0.456 96 I N 6.087 126.729 120.570 0.120 0.000 2.466 96 I HA 0.365 4.537 4.170 0.003 0.000 0.289 96 I C -0.478 175.653 176.117 0.025 0.000 1.026 96 I CA -0.884 60.347 61.300 -0.114 0.000 1.078 96 I CB 2.043 39.965 38.000 -0.131 0.000 1.249 96 I HN 0.260 nan 8.210 nan 0.000 0.429 97 V N 3.319 123.248 119.914 0.024 0.000 2.769 97 V HA 0.833 4.955 4.120 0.003 0.000 0.312 97 V C -0.169 176.077 176.094 0.254 0.000 1.058 97 V CA -0.617 61.817 62.300 0.223 0.000 0.952 97 V CB 1.431 33.444 31.823 0.318 0.000 1.019 97 V HN 0.974 nan 8.190 nan 0.000 0.445 98 c N 1.986 120.759 118.600 0.288 0.000 2.994 98 c HA 0.717 5.289 4.570 0.003 0.000 0.304 98 c C -0.329 173.654 174.090 -0.179 0.000 1.273 98 c CA -1.068 55.385 56.329 0.207 0.000 1.537 98 c CB 0.887 43.497 42.510 0.167 0.000 2.001 98 c HN 1.082 nan 8.230 nan 0.000 0.471 99 Y N 3.388 123.358 120.300 -0.549 0.000 2.702 99 Y HA 0.271 4.823 4.550 0.002 0.000 0.336 99 Y C -1.210 174.442 175.900 -0.413 0.000 1.235 99 Y CA -0.650 56.921 58.100 -0.881 0.000 1.492 99 Y CB 0.812 39.027 38.460 -0.408 0.000 1.308 99 Y HN 0.629 nan 8.280 nan 0.000 0.589 100 P HA 0.022 nan 4.420 nan 0.000 0.256 100 P C -1.189 175.708 177.300 -0.671 0.000 1.384 100 P CA 0.198 62.475 63.100 -1.372 0.000 0.879 100 P CB -0.333 30.742 31.700 -1.043 0.000 1.403 101 Y N -0.815 119.408 120.300 -0.128 0.000 3.477 101 Y HA -0.260 4.292 4.550 0.003 0.000 0.216 101 Y C 0.480 176.360 175.900 -0.034 0.000 1.296 101 Y CA 0.136 58.222 58.100 -0.024 0.000 1.535 101 Y CB -3.179 35.278 38.460 -0.004 0.000 1.482 101 Y HN 0.261 nan 8.280 nan 0.000 0.597 102 D N -0.346 120.073 120.400 0.031 0.000 2.414 102 D HA 0.248 4.890 4.640 0.003 0.000 0.251 102 D C 1.264 177.623 176.300 0.097 0.000 1.252 102 D CA -0.046 53.972 54.000 0.031 0.000 0.999 102 D CB 0.515 41.304 40.800 -0.017 0.000 1.093 102 D HN 0.501 nan 8.370 nan 0.000 0.515 103 E N -0.579 119.670 120.200 0.081 0.000 2.273 103 E HA -0.274 4.078 4.350 0.003 0.000 0.198 103 E C 0.538 177.296 176.600 0.264 0.000 1.002 103 E CA 0.995 57.466 56.400 0.119 0.000 0.828 103 E CB -0.450 29.294 29.700 0.074 0.000 0.747 103 E HN 0.335 nan 8.360 nan 0.000 0.491 104 N N 0.273 119.100 118.700 0.211 0.000 2.205 104 N HA 0.063 4.805 4.740 0.003 0.000 0.201 104 N C -0.259 175.319 175.510 0.114 0.000 1.128 104 N CA 0.121 53.282 53.050 0.184 0.000 0.867 104 N CB 1.052 39.559 38.487 0.033 0.000 0.996 104 N HN -0.028 nan 8.380 nan 0.000 0.503 105 S N 2.393 118.219 115.700 0.210 0.000 4.069 105 S HA 0.120 4.592 4.470 0.003 0.000 0.192 105 S C -0.289 174.484 174.600 0.288 0.000 1.441 105 S CA -0.559 57.732 58.200 0.151 0.000 0.994 105 S CB -0.534 62.724 63.200 0.096 0.000 1.456 105 S HN 0.359 nan 8.310 nan 0.000 0.458 106 W N -0.096 121.209 121.300 0.007 0.000 3.074 106 W HA 0.671 5.340 4.660 0.014 0.000 0.332 106 W C -1.505 174.982 176.519 -0.054 0.000 1.253 106 W CA -0.989 56.353 57.345 -0.005 0.000 1.180 106 W CB 0.763 30.218 29.460 -0.009 0.000 1.445 106 W HN -0.222 nan 8.180 nan 0.000 0.573 107 K N 1.504 121.926 120.400 0.038 0.000 2.546 107 K HA 0.456 4.778 4.320 0.003 0.000 0.264 107 K C -1.409 175.063 176.600 -0.214 0.000 0.937 107 K CA -0.368 55.719 56.287 -0.333 0.000 0.833 107 K CB 2.575 34.840 32.500 -0.392 0.000 1.378 107 K HN 0.663 nan 8.250 nan 0.000 0.432 108 C N 2.779 121.840 119.300 -0.398 0.000 2.379 108 C HA 0.782 5.244 4.460 0.003 0.000 0.323 108 C C -1.042 173.694 174.990 -0.423 0.000 1.262 108 C CA -0.371 58.530 59.018 -0.196 0.000 1.581 108 C CB -0.460 27.301 27.740 0.035 0.000 2.221 108 C HN 0.705 nan 8.230 nan 0.000 0.497 109 Y N 3.427 123.760 120.300 0.055 0.000 2.634 109 Y HA 0.525 5.073 4.550 -0.002 0.000 0.340 109 Y C 0.280 176.224 175.900 0.075 0.000 1.058 109 Y CA -0.726 57.422 58.100 0.080 0.000 1.081 109 Y CB 1.176 39.730 38.460 0.156 0.000 1.295 109 Y HN 0.794 nan 8.280 nan 0.000 0.487 110 N N -0.955 117.940 118.700 0.325 0.000 2.502 110 N HA 0.383 5.125 4.740 0.003 0.000 0.280 110 N C 0.093 175.801 175.510 0.331 0.000 1.223 110 N CA -0.990 52.202 53.050 0.236 0.000 0.966 110 N CB 0.753 39.339 38.487 0.165 0.000 1.203 110 N HN 0.484 nan 8.380 nan 0.000 0.565 111 R N -0.587 120.085 120.500 0.288 0.000 2.303 111 R HA -0.038 4.304 4.340 0.003 0.000 0.225 111 R C 0.455 176.903 176.300 0.247 0.000 1.114 111 R CA 1.044 57.329 56.100 0.308 0.000 1.007 111 R CB -0.205 30.218 30.300 0.205 0.000 0.861 111 R HN 0.572 nan 8.270 nan 0.000 0.471 112 K N -0.854 119.671 120.400 0.208 0.000 2.358 112 K HA 0.127 4.449 4.320 0.003 0.000 0.197 112 K C 0.823 177.511 176.600 0.147 0.000 1.025 112 K CA 0.491 56.863 56.287 0.142 0.000 1.104 112 K CB 1.178 33.741 32.500 0.105 0.000 0.855 112 K HN 0.291 nan 8.250 nan 0.000 0.531 113 G N 1.951 110.893 108.800 0.237 0.000 2.176 113 G HA2 -0.274 3.688 3.960 0.003 0.000 0.253 113 G HA3 -0.274 3.688 3.960 0.003 0.000 0.253 113 G C -0.373 174.677 174.900 0.250 0.000 0.979 113 G CA -0.111 45.087 45.100 0.163 0.000 0.641 113 G HN 0.376 nan 8.290 nan 0.000 0.530 114 E N 0.842 121.205 120.200 0.272 0.000 2.289 114 E HA 0.403 4.755 4.350 0.003 0.000 0.278 114 E C 0.391 177.187 176.600 0.328 0.000 1.032 114 E CA -0.391 56.159 56.400 0.251 0.000 0.854 114 E CB 1.026 30.820 29.700 0.157 0.000 1.046 114 E HN 0.453 nan 8.360 nan 0.000 0.409 115 E N 2.046 122.405 120.200 0.264 0.000 2.413 115 E HA 0.063 4.415 4.350 0.003 0.000 0.263 115 E C -1.038 175.572 176.600 0.018 0.000 1.015 115 E CA -0.173 56.257 56.400 0.050 0.000 0.916 115 E CB 0.730 30.397 29.700 -0.055 0.000 0.947 115 E HN 0.141 nan 8.360 nan 0.000 0.440 116 V N 4.174 124.066 119.914 -0.036 0.000 2.555 116 V HA 0.173 4.295 4.120 0.003 0.000 0.302 116 V C -0.148 175.923 176.094 -0.038 0.000 1.038 116 V CA -0.672 61.639 62.300 0.019 0.000 0.887 116 V CB 1.645 33.540 31.823 0.119 0.000 0.991 116 V HN 0.726 nan 8.190 nan 0.000 0.434 117 E N 4.248 124.434 120.200 -0.024 0.000 2.229 117 E HA 0.511 4.863 4.350 0.003 0.000 0.283 117 E C -1.353 175.222 176.600 -0.041 0.000 1.030 117 E CA -0.334 56.040 56.400 -0.043 0.000 0.836 117 E CB 0.801 30.481 29.700 -0.033 0.000 1.068 117 E HN 0.549 nan 8.360 nan 0.000 0.401 118 L N 3.621 124.831 121.223 -0.021 0.000 2.342 118 L HA 0.424 4.766 4.340 0.003 0.000 0.271 118 L C -0.113 176.752 176.870 -0.008 0.000 1.008 118 L CA -0.909 53.907 54.840 -0.040 0.000 0.818 118 L CB 1.964 44.020 42.059 -0.006 0.000 1.296 118 L HN 0.559 nan 8.230 nan 0.000 0.427 119 E N 1.287 121.453 120.200 -0.056 0.000 2.200 119 E HA 0.312 4.664 4.350 0.003 0.000 0.283 119 E C -1.159 175.413 176.600 -0.047 0.000 1.015 119 E CA -0.514 55.862 56.400 -0.039 0.000 0.819 119 E CB 2.051 31.717 29.700 -0.056 0.000 1.081 119 E HN 0.202 nan 8.360 nan 0.000 0.397 120 V N 5.183 125.090 119.914 -0.012 0.000 2.364 120 V HA 0.184 4.306 4.120 0.003 0.000 0.272 120 V C 0.368 176.434 176.094 -0.047 0.000 1.036 120 V CA -0.519 61.758 62.300 -0.037 0.000 0.880 120 V CB 0.685 32.517 31.823 0.015 0.000 0.991 120 V HN 0.450 nan 8.190 nan 0.000 0.460 121 V N 2.069 121.940 119.914 -0.072 0.000 3.177 121 V HA 0.841 4.963 4.120 0.003 0.000 0.319 121 V C -0.225 175.832 176.094 -0.062 0.000 1.125 121 V CA -0.758 61.506 62.300 -0.059 0.000 1.029 121 V CB 2.014 33.800 31.823 -0.062 0.000 1.119 121 V HN 0.714 nan 8.190 nan 0.000 0.452 122 E N 0.000 120.171 120.200 -0.048 0.000 2.725 122 E HA 0.000 4.352 4.350 0.003 0.000 0.291 122 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 122 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440