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 1eei_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.003 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 1 T CB 0.000 68.870 68.868 0.003 0.000 0.612 2 P HA 0.299 nan 4.420 nan 0.000 0.271 2 P C -0.233 177.066 177.300 -0.000 0.000 1.233 2 P CA -0.220 62.879 63.100 -0.001 0.000 0.789 2 P CB 1.050 32.755 31.700 0.008 0.000 0.951 3 Q N 0.091 119.889 119.800 -0.004 0.000 2.189 3 Q HA 0.129 4.469 4.340 -0.000 0.000 0.223 3 Q C -0.255 175.741 176.000 -0.007 0.000 0.828 3 Q CA -0.146 55.654 55.803 -0.005 0.000 0.967 3 Q CB 0.321 29.055 28.738 -0.006 0.000 1.139 3 Q HN 0.650 nan 8.270 nan 0.000 0.497 4 N N -1.740 116.955 118.700 -0.009 0.000 2.961 4 N HA 0.123 4.862 4.740 -0.000 0.000 0.245 4 N C -0.148 175.351 175.510 -0.018 0.000 1.404 4 N CA -0.692 52.350 53.050 -0.014 0.000 0.880 4 N CB 0.230 38.707 38.487 -0.016 0.000 1.461 4 N HN -0.064 nan 8.380 nan 0.000 0.510 5 I N -0.277 120.277 120.570 -0.027 0.000 2.286 5 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 5 I C 1.115 177.206 176.117 -0.044 0.000 1.115 5 I CA 1.681 62.956 61.300 -0.041 0.000 1.392 5 I CB -0.089 37.879 38.000 -0.053 0.000 1.065 5 I HN 0.739 nan 8.210 nan 0.000 0.418 6 T N 0.639 115.169 114.554 -0.039 0.000 2.708 6 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 6 T C 1.440 176.122 174.700 -0.030 0.000 1.037 6 T CA 1.793 63.869 62.100 -0.039 0.000 1.146 6 T CB -0.295 68.552 68.868 -0.035 0.000 0.865 6 T HN 0.404 nan 8.240 nan 0.000 0.435 7 D N 0.871 121.258 120.400 -0.022 0.000 2.144 7 D HA -0.002 4.638 4.640 -0.000 0.000 0.200 7 D C 2.049 178.346 176.300 -0.005 0.000 0.978 7 D CA 0.436 54.426 54.000 -0.017 0.000 0.833 7 D CB -0.467 40.324 40.800 -0.016 0.000 0.961 7 D HN 0.259 nan 8.370 nan 0.000 0.470 8 L N 0.088 121.315 121.223 0.006 0.000 2.017 8 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 8 L C 2.451 179.380 176.870 0.098 0.000 1.073 8 L CA 1.292 56.163 54.840 0.051 0.000 0.745 8 L CB -0.239 41.843 42.059 0.037 0.000 0.894 8 L HN 0.094 nan 8.230 nan 0.000 0.432 9 c N -0.004 118.606 118.600 0.016 0.000 2.413 9 c HA -0.142 4.428 4.570 -0.000 0.000 0.276 9 c C 3.022 177.140 174.090 0.047 0.000 1.248 9 c CA 0.847 57.167 56.329 -0.014 0.000 1.742 9 c CB -1.095 41.359 42.510 -0.093 0.000 2.017 9 c HN 0.695 nan 8.230 nan 0.000 0.481 10 A N -0.279 122.546 122.820 0.008 0.000 2.125 10 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 10 A C 1.882 179.436 177.584 -0.050 0.000 1.156 10 A CA 1.443 53.470 52.037 -0.017 0.000 0.671 10 A CB -0.577 18.405 19.000 -0.031 0.000 0.794 10 A HN 0.812 nan 8.150 nan 0.000 0.459 11 E N -1.744 118.422 120.200 -0.057 0.000 2.482 11 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 11 E C -0.706 175.600 176.600 -0.489 0.000 1.047 11 E CA 0.211 56.449 56.400 -0.271 0.000 0.869 11 E CB -0.002 29.488 29.700 -0.351 0.000 0.836 11 E HN 0.782 nan 8.360 nan 0.000 0.520 12 Y N -0.821 119.402 120.300 -0.127 0.000 2.562 12 Y HA 0.325 4.875 4.550 -0.000 0.000 0.343 12 Y C 0.147 175.982 175.900 -0.109 0.000 1.025 12 Y CA -1.053 56.986 58.100 -0.101 0.000 1.082 12 Y CB 0.965 39.433 38.460 0.013 0.000 1.264 12 Y HN -0.119 nan 8.280 nan 0.000 0.478 13 H N -0.022 119.210 119.070 0.271 0.000 2.547 13 H HA 0.224 4.780 4.556 -0.000 0.000 0.362 13 H C -0.292 175.179 175.328 0.238 0.000 1.181 13 H CA -0.269 55.892 56.048 0.188 0.000 1.376 13 H CB 0.334 30.186 29.762 0.150 0.000 1.488 13 H HN 0.666 nan 8.280 nan 0.000 0.583 14 N N -0.228 118.652 118.700 0.299 0.000 2.727 14 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 14 N C -0.974 174.640 175.510 0.173 0.000 1.048 14 N CA 0.871 54.056 53.050 0.224 0.000 0.714 14 N CB -0.852 37.793 38.487 0.264 0.000 0.959 14 N HN 0.707 nan 8.380 nan 0.000 0.544 15 T N -2.660 111.925 114.554 0.053 0.000 2.907 15 T HA 0.719 5.069 4.350 -0.000 0.000 0.290 15 T C -0.843 173.803 174.700 -0.090 0.000 1.066 15 T CA -0.870 61.170 62.100 -0.100 0.000 1.012 15 T CB 2.907 71.629 68.868 -0.242 0.000 1.184 15 T HN 0.327 nan 8.240 nan 0.000 0.522 16 Q N 0.423 120.147 119.800 -0.126 0.000 2.594 16 Q HA 0.509 4.849 4.340 -0.000 0.000 0.278 16 Q C -1.868 174.058 176.000 -0.124 0.000 0.961 16 Q CA -1.172 54.557 55.803 -0.123 0.000 0.844 16 Q CB 1.285 29.936 28.738 -0.145 0.000 1.475 16 Q HN 0.594 nan 8.270 nan 0.000 0.389 17 I N 2.173 122.661 120.570 -0.136 0.000 2.385 17 I HA 0.350 4.520 4.170 -0.000 0.000 0.294 17 I C -0.590 175.436 176.117 -0.151 0.000 0.988 17 I CA -0.410 60.825 61.300 -0.108 0.000 1.265 17 I CB 0.936 38.882 38.000 -0.090 0.000 1.388 17 I HN 0.708 nan 8.210 nan 0.000 0.480 18 H N 2.929 121.951 119.070 -0.079 0.000 2.481 18 H HA 0.345 4.901 4.556 -0.000 0.000 0.333 18 H C -0.343 174.915 175.328 -0.117 0.000 1.066 18 H CA -0.232 55.786 56.048 -0.050 0.000 1.209 18 H CB 1.398 31.154 29.762 -0.010 0.000 1.445 18 H HN 0.392 nan 8.280 nan 0.000 0.488 19 T N 5.966 120.528 114.554 0.014 0.000 2.811 19 T HA 0.100 4.450 4.350 -0.000 0.000 0.309 19 T C 0.971 175.629 174.700 -0.070 0.000 1.005 19 T CA -0.531 61.544 62.100 -0.042 0.000 0.955 19 T CB 0.356 69.205 68.868 -0.033 0.000 0.970 19 T HN 0.316 nan 8.240 nan 0.000 0.496 20 L N 2.155 123.281 121.223 -0.162 0.000 2.200 20 L HA 0.219 4.559 4.340 -0.000 0.000 0.200 20 L C 1.193 177.990 176.870 -0.121 0.000 1.072 20 L CA 0.720 55.407 54.840 -0.254 0.000 0.787 20 L CB -1.141 40.519 42.059 -0.664 0.000 0.957 20 L HN 0.627 nan 8.230 nan 0.000 0.459 21 N N 1.811 120.466 118.700 -0.076 0.000 2.705 21 N HA -0.208 4.531 4.740 -0.000 0.000 0.255 21 N C -0.388 175.142 175.510 0.033 0.000 1.008 21 N CA 1.022 54.065 53.050 -0.011 0.000 0.742 21 N CB -0.830 37.653 38.487 -0.007 0.000 0.906 21 N HN 0.492 nan 8.380 nan 0.000 0.541 22 D N -0.626 119.822 120.400 0.081 0.000 2.623 22 D HA 0.262 4.901 4.640 -0.000 0.000 0.241 22 D C -0.731 175.761 176.300 0.320 0.000 1.241 22 D CA -0.671 53.443 54.000 0.190 0.000 0.788 22 D CB 1.063 42.005 40.800 0.237 0.000 1.413 22 D HN 0.195 nan 8.370 nan 0.000 0.429 23 K N 1.166 121.726 120.400 0.267 0.000 2.138 23 K HA 0.475 4.795 4.320 -0.000 0.000 0.251 23 K C 0.115 176.872 176.600 0.262 0.000 1.015 23 K CA -0.611 55.810 56.287 0.224 0.000 0.917 23 K CB 0.868 33.432 32.500 0.106 0.000 1.021 23 K HN 0.381 nan 8.250 nan 0.000 0.485 24 I N 2.316 122.955 120.570 0.115 0.000 2.588 24 I HA -0.036 4.134 4.170 -0.000 0.000 0.283 24 I C 0.872 177.033 176.117 0.073 0.000 1.119 24 I CA -0.256 60.965 61.300 -0.132 0.000 1.419 24 I CB 0.343 38.340 38.000 -0.004 0.000 1.394 24 I HN 0.693 nan 8.210 nan 0.000 0.562 25 F N 5.046 124.912 119.950 -0.139 0.000 2.219 25 F HA -0.004 4.523 4.527 -0.000 0.000 0.294 25 F C 1.204 177.066 175.800 0.103 0.000 1.086 25 F CA 0.533 58.550 58.000 0.028 0.000 1.330 25 F CB 0.290 39.283 39.000 -0.012 0.000 1.047 25 F HN 0.522 nan 8.300 nan 0.000 0.495 26 S N -1.427 114.195 115.700 -0.129 0.000 2.564 26 S HA 0.452 4.921 4.470 -0.000 0.000 0.274 26 S C -1.623 172.771 174.600 -0.344 0.000 1.124 26 S CA -0.612 57.392 58.200 -0.326 0.000 0.869 26 S CB 1.839 64.935 63.200 -0.172 0.000 1.105 26 S HN 0.229 nan 8.310 nan 0.000 0.472 27 Y N 0.920 120.812 120.300 -0.681 0.000 2.406 27 Y HA 0.672 5.222 4.550 -0.000 0.000 0.340 27 Y C -1.007 174.692 175.900 -0.335 0.000 0.975 27 Y CA -0.127 57.672 58.100 -0.501 0.000 1.056 27 Y CB 2.192 40.245 38.460 -0.679 0.000 1.210 27 Y HN 0.903 nan 8.280 nan 0.000 0.448 28 T N 5.987 120.059 114.554 -0.804 0.000 2.893 28 T HA 0.413 4.763 4.350 -0.000 0.000 0.293 28 T C -1.607 172.725 174.700 -0.613 0.000 1.027 28 T CA -0.843 60.960 62.100 -0.494 0.000 0.988 28 T CB 1.739 70.434 68.868 -0.287 0.000 1.043 28 T HN 0.691 nan 8.240 nan 0.000 0.461 29 E N 1.092 121.121 120.200 -0.285 0.000 2.292 29 E HA 0.605 4.955 4.350 -0.000 0.000 0.272 29 E C -1.509 175.049 176.600 -0.070 0.000 0.881 29 E CA -0.663 55.642 56.400 -0.157 0.000 0.754 29 E CB 1.769 31.496 29.700 0.045 0.000 1.201 29 E HN 0.506 nan 8.360 nan 0.000 0.425 30 S N 3.501 119.169 115.700 -0.053 0.000 2.557 30 S HA 0.369 4.839 4.470 -0.000 0.000 0.291 30 S C -0.135 174.458 174.600 -0.013 0.000 1.116 30 S CA -0.747 57.434 58.200 -0.032 0.000 0.992 30 S CB 0.947 64.124 63.200 -0.039 0.000 1.028 30 S HN 0.569 nan 8.310 nan 0.000 0.484 31 L N 3.124 124.343 121.223 -0.006 0.000 2.728 31 L HA 0.727 5.067 4.340 -0.000 0.000 0.238 31 L C 0.707 177.576 176.870 -0.002 0.000 1.143 31 L CA -0.225 54.614 54.840 -0.001 0.000 0.937 31 L CB -0.423 41.638 42.059 0.003 0.000 1.225 31 L HN 0.561 nan 8.230 nan 0.000 0.507 32 A N 0.907 123.724 122.820 -0.006 0.000 2.440 32 A HA 0.563 4.882 4.320 -0.000 0.000 0.251 32 A C 1.038 178.620 177.584 -0.004 0.000 1.089 32 A CA 0.164 52.197 52.037 -0.006 0.000 0.779 32 A CB -0.363 18.632 19.000 -0.009 0.000 1.022 32 A HN 0.457 nan 8.150 nan 0.000 0.492 33 G N 1.744 110.543 108.800 -0.002 0.000 2.150 33 G HA2 0.307 4.266 3.960 -0.000 0.000 0.250 33 G HA3 0.307 4.266 3.960 -0.000 0.000 0.250 33 G C 0.548 175.448 174.900 -0.000 0.000 1.179 33 G CA 0.294 45.393 45.100 -0.001 0.000 0.934 33 G HN 0.941 nan 8.290 nan 0.000 0.453 34 K N 0.809 121.211 120.400 0.002 0.000 3.341 34 K HA -0.148 4.171 4.320 -0.000 0.000 0.305 34 K C 0.740 177.342 176.600 0.003 0.000 1.270 34 K CA 1.068 57.358 56.287 0.003 0.000 0.897 34 K CB -0.899 31.601 32.500 0.001 0.000 1.264 34 K HN 0.628 nan 8.250 nan 0.000 0.468 35 R N 0.405 120.905 120.500 0.001 0.000 2.599 35 R HA 0.100 4.439 4.340 -0.000 0.000 0.451 35 R C -0.656 175.641 176.300 -0.006 0.000 0.988 35 R CA -0.217 55.881 56.100 -0.003 0.000 1.085 35 R CB 0.447 30.742 30.300 -0.009 0.000 1.452 35 R HN 0.126 nan 8.270 nan 0.000 0.596 36 E N 2.202 122.403 120.200 0.001 0.000 1.972 36 E HA 0.132 4.481 4.350 -0.000 0.000 0.292 36 E C 0.679 177.279 176.600 -0.000 0.000 1.193 36 E CA 0.109 56.508 56.400 -0.000 0.000 1.228 36 E CB 0.069 29.771 29.700 0.005 0.000 1.167 36 E HN 0.307 nan 8.360 nan 0.000 0.479 37 M N -1.254 118.339 119.600 -0.012 0.000 2.788 37 M HA 0.895 5.375 4.480 -0.000 0.000 0.291 37 M C -0.937 175.331 176.300 -0.054 0.000 1.213 37 M CA -1.393 53.898 55.300 -0.015 0.000 0.768 37 M CB 1.783 34.379 32.600 -0.007 0.000 1.766 37 M HN 0.038 nan 8.290 nan 0.000 0.460 38 A N 0.914 123.690 122.820 -0.072 0.000 2.475 38 A HA 0.904 5.224 4.320 -0.000 0.000 0.301 38 A C -1.336 176.145 177.584 -0.173 0.000 1.059 38 A CA -0.788 51.135 52.037 -0.190 0.000 0.710 38 A CB 1.501 20.397 19.000 -0.173 0.000 1.288 38 A HN 0.829 nan 8.150 nan 0.000 0.408 39 I N 2.165 122.565 120.570 -0.283 0.000 2.582 39 I HA 0.552 4.722 4.170 -0.000 0.000 0.292 39 I C -0.623 175.358 176.117 -0.226 0.000 1.066 39 I CA -0.573 60.622 61.300 -0.176 0.000 1.053 39 I CB 2.017 39.931 38.000 -0.143 0.000 1.241 39 I HN 0.746 nan 8.210 nan 0.000 0.421 40 I N 1.978 122.503 120.570 -0.076 0.000 2.934 40 I HA 0.882 5.052 4.170 -0.000 0.000 0.306 40 I C -0.531 175.571 176.117 -0.024 0.000 1.110 40 I CA -0.428 60.827 61.300 -0.074 0.000 1.019 40 I CB 2.529 40.527 38.000 -0.003 0.000 1.227 40 I HN 0.617 nan 8.210 nan 0.000 0.434 41 T N 0.240 114.731 114.554 -0.106 0.000 2.883 41 T HA 0.701 5.051 4.350 -0.000 0.000 0.301 41 T C -1.148 173.442 174.700 -0.183 0.000 1.158 41 T CA -0.537 61.545 62.100 -0.030 0.000 1.007 41 T CB 1.706 70.608 68.868 0.056 0.000 1.186 41 T HN 0.466 nan 8.240 nan 0.000 0.499 42 F N 1.467 121.528 119.950 0.185 0.000 2.538 42 F HA 0.481 5.008 4.527 -0.000 0.000 0.325 42 F C 1.741 177.568 175.800 0.045 0.000 1.066 42 F CA -1.255 56.863 58.000 0.196 0.000 0.946 42 F CB 1.897 41.005 39.000 0.180 0.000 1.199 42 F HN 0.578 nan 8.300 nan 0.000 0.473 43 K N 0.667 121.159 120.400 0.152 0.000 2.228 43 K HA -0.230 4.089 4.320 -0.000 0.000 0.205 43 K C 0.946 177.489 176.600 -0.095 0.000 1.045 43 K CA 1.657 57.850 56.287 -0.157 0.000 0.931 43 K CB -0.915 31.550 32.500 -0.059 0.000 0.727 43 K HN 0.686 nan 8.250 nan 0.000 0.458 44 N N 0.676 119.401 118.700 0.042 0.000 2.571 44 N HA -0.039 4.701 4.740 -0.000 0.000 0.189 44 N C 1.198 176.704 175.510 -0.008 0.000 1.154 44 N CA 1.139 54.200 53.050 0.019 0.000 0.907 44 N CB 0.036 38.554 38.487 0.053 0.000 0.977 44 N HN 0.441 nan 8.380 nan 0.000 0.449 45 G N -1.220 107.567 108.800 -0.023 0.000 2.213 45 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.236 45 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.236 45 G C 0.265 175.125 174.900 -0.067 0.000 0.991 45 G CA 0.176 45.242 45.100 -0.057 0.000 0.629 45 G HN 0.823 nan 8.290 nan 0.000 0.517 46 A N 0.459 123.261 122.820 -0.029 0.000 2.540 46 A HA 0.560 4.880 4.320 -0.000 0.000 0.239 46 A C 0.586 177.969 177.584 -0.335 0.000 1.061 46 A CA 1.687 53.594 52.037 -0.216 0.000 0.758 46 A CB 0.204 19.151 19.000 -0.088 0.000 0.991 46 A HN 0.905 nan 8.150 nan 0.000 0.502 47 T N 2.602 116.740 114.554 -0.694 0.000 2.848 47 T HA 0.651 5.000 4.350 -0.000 0.000 0.285 47 T C -0.955 173.246 174.700 -0.832 0.000 0.995 47 T CA 0.043 61.821 62.100 -0.535 0.000 0.970 47 T CB 0.500 69.200 68.868 -0.280 0.000 0.976 47 T HN 0.391 nan 8.240 nan 0.000 0.441 48 F N 1.627 121.594 119.950 0.029 0.000 2.588 48 F HA 0.596 5.123 4.527 -0.000 0.000 0.314 48 F C 0.161 175.982 175.800 0.035 0.000 1.069 48 F CA -1.161 56.867 58.000 0.047 0.000 0.931 48 F CB 1.982 41.038 39.000 0.094 0.000 1.260 48 F HN 0.483 nan 8.300 nan 0.000 0.465 49 Q N 0.012 119.962 119.800 0.250 0.000 2.416 49 Q HA 0.848 5.188 4.340 -0.000 0.000 0.279 49 Q C -1.954 174.144 176.000 0.163 0.000 1.101 49 Q CA -1.162 54.727 55.803 0.143 0.000 0.830 49 Q CB 2.592 31.390 28.738 0.101 0.000 1.402 49 Q HN 0.441 nan 8.270 nan 0.000 0.445 50 V N 2.136 122.112 119.914 0.104 0.000 2.313 50 V HA 0.186 4.306 4.120 -0.000 0.000 0.278 50 V C -0.190 175.958 176.094 0.089 0.000 1.017 50 V CA -0.571 61.793 62.300 0.107 0.000 0.823 50 V CB 0.860 32.725 31.823 0.071 0.000 1.010 50 V HN 0.772 nan 8.190 nan 0.000 0.443 51 E N 2.493 122.772 120.200 0.132 0.000 2.459 51 E HA 0.065 4.415 4.350 -0.000 0.000 0.264 51 E C -0.180 176.479 176.600 0.098 0.000 1.055 51 E CA -0.183 56.295 56.400 0.129 0.000 0.957 51 E CB 0.826 30.645 29.700 0.199 0.000 0.952 51 E HN 0.442 nan 8.360 nan 0.000 0.448 52 V N 4.284 124.253 119.914 0.091 0.000 2.673 52 V HA 0.001 4.121 4.120 -0.000 0.000 0.303 52 V C -2.011 174.161 176.094 0.130 0.000 1.046 52 V CA -1.067 61.274 62.300 0.069 0.000 1.126 52 V CB 0.284 32.138 31.823 0.052 0.000 0.934 52 V HN 0.597 nan 8.190 nan 0.000 0.487 53 P HA 0.280 nan 4.420 nan 0.000 0.263 53 P C 0.219 177.652 177.300 0.221 0.000 1.195 53 P CA 0.653 63.786 63.100 0.055 0.000 0.762 53 P CB 0.560 32.249 31.700 -0.019 0.000 0.799 54 G N 0.854 109.943 108.800 0.482 0.000 2.870 54 G HA2 0.265 4.225 3.960 -0.000 0.000 0.299 54 G HA3 0.265 4.225 3.960 -0.000 0.000 0.299 54 G C 0.682 175.606 174.900 0.041 0.000 1.324 54 G CA -0.401 44.783 45.100 0.141 0.000 0.808 54 G HN 0.198 nan 8.290 nan 0.000 0.535 55 S N 0.399 116.074 115.700 -0.041 0.000 2.442 55 S HA -0.132 4.338 4.470 -0.000 0.000 0.236 55 S C 2.209 176.732 174.600 -0.128 0.000 1.007 55 S CA 1.700 59.865 58.200 -0.058 0.000 0.965 55 S CB -0.096 63.071 63.200 -0.056 0.000 0.773 55 S HN 0.659 nan 8.310 nan 0.000 0.504 56 Q N 1.065 120.696 119.800 -0.281 0.000 2.444 56 Q HA 0.007 4.347 4.340 -0.000 0.000 0.206 56 Q C -0.650 175.094 176.000 -0.426 0.000 0.948 56 Q CA 0.663 56.233 55.803 -0.389 0.000 0.946 56 Q CB -0.482 27.940 28.738 -0.526 0.000 1.027 56 Q HN 0.622 nan 8.270 nan 0.000 0.513 57 H N 1.340 120.364 119.070 -0.076 0.000 2.481 57 H HA 0.446 5.002 4.556 -0.000 0.000 0.333 57 H C 0.224 175.543 175.328 -0.015 0.000 1.066 57 H CA -0.963 55.054 56.048 -0.051 0.000 1.209 57 H CB 1.432 31.171 29.762 -0.039 0.000 1.445 57 H HN 0.218 nan 8.280 nan 0.000 0.488 58 I N -0.716 119.926 120.570 0.121 0.000 2.882 58 I HA 0.057 4.227 4.170 -0.000 0.000 0.286 58 I C 0.993 177.159 176.117 0.081 0.000 1.139 58 I CA -0.333 61.017 61.300 0.083 0.000 1.379 58 I CB 0.911 38.957 38.000 0.076 0.000 1.410 58 I HN 0.606 nan 8.210 nan 0.000 0.594 59 D N 2.030 122.464 120.400 0.057 0.000 2.133 59 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 59 D C 2.235 178.560 176.300 0.042 0.000 0.997 59 D CA 2.313 56.340 54.000 0.045 0.000 0.840 59 D CB 0.162 40.983 40.800 0.034 0.000 0.947 59 D HN 0.843 nan 8.370 nan 0.000 0.452 60 S N 0.053 115.782 115.700 0.048 0.000 2.440 60 S HA -0.186 4.284 4.470 -0.000 0.000 0.238 60 S C 1.782 176.411 174.600 0.048 0.000 1.010 60 S CA 0.814 59.042 58.200 0.046 0.000 0.972 60 S CB -0.307 62.925 63.200 0.055 0.000 0.774 60 S HN 0.351 nan 8.310 nan 0.000 0.501 61 Q N 0.417 120.252 119.800 0.058 0.000 2.331 61 Q HA 0.096 4.435 4.340 -0.000 0.000 0.203 61 Q C 1.822 177.815 176.000 -0.011 0.000 0.944 61 Q CA 0.425 56.256 55.803 0.047 0.000 0.892 61 Q CB -0.000 28.793 28.738 0.092 0.000 0.983 61 Q HN 0.382 nan 8.270 nan 0.000 0.482 62 K N 1.441 121.836 120.400 -0.008 0.000 2.020 62 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 62 K C 1.799 178.382 176.600 -0.028 0.000 1.050 62 K CA 1.426 57.693 56.287 -0.034 0.000 0.929 62 K CB -0.217 32.280 32.500 -0.006 0.000 0.714 62 K HN 0.216 nan 8.250 nan 0.000 0.443 63 K N 0.468 120.864 120.400 -0.006 0.000 2.097 63 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 63 K C 2.230 178.828 176.600 -0.003 0.000 1.049 63 K CA 1.141 57.427 56.287 -0.002 0.000 0.933 63 K CB -0.180 32.324 32.500 0.007 0.000 0.717 63 K HN 0.128 nan 8.250 nan 0.000 0.442 64 A N 1.581 124.401 122.820 -0.000 0.000 1.972 64 A HA -0.126 4.193 4.320 -0.000 0.000 0.219 64 A C 2.109 179.691 177.584 -0.004 0.000 1.169 64 A CA 1.168 53.208 52.037 0.006 0.000 0.635 64 A CB -0.538 18.474 19.000 0.020 0.000 0.810 64 A HN 0.168 nan 8.150 nan 0.000 0.446 65 I N -0.354 120.195 120.570 -0.035 0.000 2.252 65 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 65 I C 2.347 178.454 176.117 -0.017 0.000 1.102 65 I CA 1.149 62.418 61.300 -0.051 0.000 1.385 65 I CB -0.267 37.644 38.000 -0.149 0.000 1.064 65 I HN 0.266 nan 8.210 nan 0.000 0.414 66 E N 0.540 120.731 120.200 -0.015 0.000 2.106 66 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 66 E C 2.129 178.738 176.600 0.015 0.000 0.984 66 E CA 0.906 57.309 56.400 0.003 0.000 0.806 66 E CB -0.391 29.309 29.700 0.001 0.000 0.750 66 E HN 0.450 nan 8.360 nan 0.000 0.458 67 R N 0.335 120.842 120.500 0.011 0.000 2.081 67 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 67 R C 2.310 178.626 176.300 0.026 0.000 1.131 67 R CA 1.569 57.679 56.100 0.016 0.000 0.960 67 R CB -0.203 30.105 30.300 0.013 0.000 0.856 67 R HN 0.056 nan 8.270 nan 0.000 0.436 68 M N 1.244 120.861 119.600 0.030 0.000 2.149 68 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 68 M C 1.599 177.942 176.300 0.072 0.000 1.064 68 M CA 1.817 57.144 55.300 0.045 0.000 1.102 68 M CB 0.008 32.635 32.600 0.045 0.000 1.369 68 M HN 0.036 nan 8.290 nan 0.000 0.408 69 K N -0.261 120.187 120.400 0.079 0.000 2.097 69 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 69 K C 1.615 178.279 176.600 0.106 0.000 1.050 69 K CA 1.465 57.832 56.287 0.133 0.000 0.938 69 K CB -0.297 32.275 32.500 0.121 0.000 0.718 69 K HN 0.369 nan 8.250 nan 0.000 0.442 70 D N 0.176 120.605 120.400 0.050 0.000 2.117 70 D HA -0.120 4.519 4.640 -0.000 0.000 0.197 70 D C 1.869 178.167 176.300 -0.003 0.000 0.987 70 D CA 1.337 55.343 54.000 0.009 0.000 0.829 70 D CB -0.445 40.359 40.800 0.006 0.000 0.961 70 D HN 0.116 nan 8.370 nan 0.000 0.460 71 T N 1.396 115.963 114.554 0.021 0.000 2.652 71 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 71 T C 2.240 176.960 174.700 0.033 0.000 1.039 71 T CA 0.722 62.836 62.100 0.023 0.000 1.153 71 T CB -0.401 68.487 68.868 0.033 0.000 0.863 71 T HN 0.123 nan 8.240 nan 0.000 0.428 72 L N 0.468 121.739 121.223 0.079 0.000 2.079 72 L HA -0.106 4.233 4.340 -0.000 0.000 0.210 72 L C 2.869 179.749 176.870 0.016 0.000 1.081 72 L CA 1.404 56.325 54.840 0.135 0.000 0.752 72 L CB -0.562 41.658 42.059 0.269 0.000 0.896 72 L HN 0.184 nan 8.230 nan 0.000 0.433 73 R N 0.429 120.802 120.500 -0.211 0.000 2.073 73 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 73 R C 2.317 178.490 176.300 -0.212 0.000 1.134 73 R CA 1.722 57.469 56.100 -0.588 0.000 0.952 73 R CB -0.246 29.688 30.300 -0.610 0.000 0.850 73 R HN 0.210 nan 8.270 nan 0.000 0.433 74 I N 0.946 121.448 120.570 -0.112 0.000 2.439 74 I HA -0.068 4.102 4.170 -0.000 0.000 0.251 74 I C 1.991 178.084 176.117 -0.039 0.000 1.139 74 I CA 1.274 62.534 61.300 -0.066 0.000 1.438 74 I CB -0.187 37.785 38.000 -0.046 0.000 1.085 74 I HN 0.265 nan 8.210 nan 0.000 0.427 75 A N -0.296 122.520 122.820 -0.006 0.000 1.898 75 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 75 A C 2.356 179.949 177.584 0.016 0.000 1.181 75 A CA 1.821 53.870 52.037 0.019 0.000 0.620 75 A CB -1.304 17.734 19.000 0.062 0.000 0.819 75 A HN 0.589 nan 8.150 nan 0.000 0.442 76 Y N 0.760 121.017 120.300 -0.071 0.000 2.070 76 Y HA -0.222 4.328 4.550 -0.000 0.000 0.280 76 Y C 1.948 177.797 175.900 -0.086 0.000 1.148 76 Y CA 2.021 60.074 58.100 -0.079 0.000 1.125 76 Y CB -0.551 37.844 38.460 -0.108 0.000 0.975 76 Y HN 0.205 nan 8.280 nan 0.000 0.492 77 L N -0.244 120.842 121.223 -0.228 0.000 2.079 77 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 77 L C 2.276 179.002 176.870 -0.240 0.000 1.081 77 L CA 2.080 56.754 54.840 -0.275 0.000 0.752 77 L CB -1.001 40.995 42.059 -0.105 0.000 0.896 77 L HN 0.452 nan 8.230 nan 0.000 0.433 78 T N -4.525 109.934 114.554 -0.159 0.000 3.107 78 T HA 0.064 4.414 4.350 -0.000 0.000 0.249 78 T C 0.687 175.320 174.700 -0.110 0.000 1.096 78 T CA -0.109 61.924 62.100 -0.112 0.000 1.012 78 T CB -0.025 68.804 68.868 -0.064 0.000 0.977 78 T HN 0.390 nan 8.240 nan 0.000 0.527 79 E N 0.151 120.256 120.200 -0.158 0.000 2.722 79 E HA -0.199 4.151 4.350 -0.000 0.000 0.265 79 E C 0.370 176.951 176.600 -0.032 0.000 1.081 79 E CA 0.164 56.498 56.400 -0.110 0.000 0.781 79 E CB -2.137 27.503 29.700 -0.100 0.000 1.372 79 E HN 0.866 nan 8.360 nan 0.000 0.423 80 A N 1.482 124.291 122.820 -0.018 0.000 2.540 80 A HA 0.115 4.434 4.320 -0.000 0.000 0.239 80 A C 0.477 178.094 177.584 0.056 0.000 1.061 80 A CA 0.408 52.454 52.037 0.015 0.000 0.758 80 A CB 0.330 19.339 19.000 0.016 0.000 0.991 80 A HN 0.219 nan 8.150 nan 0.000 0.502 81 K N 2.585 123.019 120.400 0.056 0.000 2.349 81 K HA 0.346 4.665 4.320 -0.000 0.000 0.288 81 K C -0.799 175.855 176.600 0.090 0.000 1.058 81 K CA -0.233 56.103 56.287 0.082 0.000 0.953 81 K CB 0.325 32.857 32.500 0.054 0.000 0.997 81 K HN 0.440 nan 8.250 nan 0.000 0.477 82 V N 5.297 125.297 119.914 0.144 0.000 2.408 82 V HA 0.009 4.129 4.120 -0.000 0.000 0.267 82 V C 1.337 177.443 176.094 0.020 0.000 1.047 82 V CA -0.109 62.258 62.300 0.111 0.000 0.937 82 V CB 1.040 33.000 31.823 0.228 0.000 0.999 82 V HN 0.950 nan 8.190 nan 0.000 0.472 83 E N 4.961 125.158 120.200 -0.005 0.000 2.011 83 E HA -0.000 4.349 4.350 -0.000 0.000 0.191 83 E C 0.333 176.890 176.600 -0.071 0.000 0.980 83 E CA 0.899 57.281 56.400 -0.031 0.000 0.814 83 E CB 0.380 30.068 29.700 -0.021 0.000 0.775 83 E HN 0.666 nan 8.360 nan 0.000 0.454 84 K N -0.155 120.199 120.400 -0.075 0.000 2.482 84 K HA 0.534 4.853 4.320 -0.000 0.000 0.257 84 K C -1.148 175.374 176.600 -0.130 0.000 0.969 84 K CA -0.627 55.599 56.287 -0.102 0.000 0.842 84 K CB 2.333 34.788 32.500 -0.074 0.000 1.359 84 K HN 0.033 nan 8.250 nan 0.000 0.441 85 L N 1.232 122.351 121.223 -0.172 0.000 2.385 85 L HA 0.453 4.793 4.340 -0.000 0.000 0.273 85 L C -0.978 175.795 176.870 -0.162 0.000 0.990 85 L CA -1.044 53.664 54.840 -0.220 0.000 0.821 85 L CB 1.992 43.773 42.059 -0.463 0.000 1.279 85 L HN 0.723 nan 8.230 nan 0.000 0.412 86 c N 5.371 123.867 118.600 -0.174 0.000 2.285 86 c HA 0.770 5.340 4.570 -0.000 0.000 0.335 86 c C 0.097 174.035 174.090 -0.254 0.000 1.267 86 c CA -0.387 55.821 56.329 -0.202 0.000 1.762 86 c CB 0.092 42.455 42.510 -0.245 0.000 2.365 86 c HN 0.598 nan 8.230 nan 0.000 0.527 87 V N 4.463 124.265 119.914 -0.187 0.000 3.040 87 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 87 V C -0.921 175.068 176.094 -0.175 0.000 1.115 87 V CA -0.876 61.357 62.300 -0.111 0.000 0.998 87 V CB 1.775 33.715 31.823 0.194 0.000 1.042 87 V HN 0.919 nan 8.190 nan 0.000 0.433 88 W N 3.232 124.547 121.300 0.025 0.000 2.335 88 W HA 0.335 4.995 4.660 -0.000 0.000 0.306 88 W C 0.665 177.132 176.519 -0.087 0.000 1.216 88 W CA 0.010 57.347 57.345 -0.013 0.000 1.237 88 W CB 1.454 30.923 29.460 0.015 0.000 1.243 88 W HN 1.044 nan 8.180 nan 0.000 0.493 89 N N 0.931 119.625 118.700 -0.011 0.000 2.412 89 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 89 N C 0.551 176.052 175.510 -0.014 0.000 1.101 89 N CA 0.421 53.275 53.050 -0.328 0.000 0.881 89 N CB -0.364 37.915 38.487 -0.347 0.000 0.969 89 N HN 0.221 nan 8.380 nan 0.000 0.459 90 N N 0.407 119.171 118.700 0.107 0.000 2.416 90 N HA 0.034 4.774 4.740 -0.000 0.000 0.215 90 N C -0.635 174.944 175.510 0.115 0.000 1.208 90 N CA 0.099 53.211 53.050 0.103 0.000 0.834 90 N CB 0.109 38.646 38.487 0.084 0.000 1.072 90 N HN 0.042 nan 8.380 nan 0.000 0.472 91 K N -0.563 119.948 120.400 0.184 0.000 2.532 91 K HA 0.449 4.769 4.320 -0.000 0.000 0.265 91 K C -1.134 175.624 176.600 0.263 0.000 0.948 91 K CA -0.394 56.002 56.287 0.182 0.000 0.842 91 K CB 2.018 34.623 32.500 0.174 0.000 1.392 91 K HN -0.033 nan 8.250 nan 0.000 0.436 92 T N 2.888 117.534 114.554 0.154 0.000 2.906 92 T HA 0.409 4.759 4.350 -0.000 0.000 0.302 92 T C -2.400 172.327 174.700 0.044 0.000 1.002 92 T CA -1.179 60.978 62.100 0.095 0.000 0.988 92 T CB 1.618 70.518 68.868 0.053 0.000 0.972 92 T HN 0.244 nan 8.240 nan 0.000 0.447 93 P HA 0.199 nan 4.420 nan 0.000 0.271 93 P C -0.146 177.250 177.300 0.159 0.000 1.244 93 P CA -0.471 62.618 63.100 -0.017 0.000 0.793 93 P CB 0.322 31.991 31.700 -0.052 0.000 0.984 94 H N -0.591 118.553 119.070 0.123 0.000 2.928 94 H HA 0.302 4.858 4.556 -0.000 0.000 0.338 94 H C 0.216 175.729 175.328 0.308 0.000 1.047 94 H CA -0.734 55.465 56.048 0.252 0.000 1.435 94 H CB 0.457 30.427 29.762 0.347 0.000 1.428 94 H HN 0.424 nan 8.280 nan 0.000 0.590 95 A N 4.637 127.725 122.820 0.446 0.000 2.289 95 A HA 0.284 4.604 4.320 -0.000 0.000 0.298 95 A C 0.215 178.037 177.584 0.398 0.000 1.208 95 A CA -0.662 51.621 52.037 0.410 0.000 0.845 95 A CB 0.093 19.341 19.000 0.414 0.000 1.125 95 A HN 0.682 nan 8.150 nan 0.000 0.517 96 I N 2.387 123.124 120.570 0.278 0.000 2.598 96 I HA 0.089 4.259 4.170 -0.000 0.000 0.284 96 I C 1.340 177.512 176.117 0.091 0.000 1.140 96 I CA 0.287 61.658 61.300 0.118 0.000 1.420 96 I CB 1.258 39.304 38.000 0.077 0.000 1.387 96 I HN 0.804 nan 8.210 nan 0.000 0.553 97 A N 5.448 128.139 122.820 -0.216 0.000 1.993 97 A HA 0.703 5.023 4.320 -0.000 0.000 0.207 97 A C 0.809 178.237 177.584 -0.259 0.000 1.224 97 A CA 0.804 52.546 52.037 -0.492 0.000 0.749 97 A CB 0.267 18.516 19.000 -1.252 0.000 0.884 97 A HN 0.767 nan 8.150 nan 0.000 0.467 98 A N -1.247 121.446 122.820 -0.211 0.000 2.599 98 A HA 0.704 5.024 4.320 -0.000 0.000 0.290 98 A C -1.407 176.114 177.584 -0.105 0.000 1.101 98 A CA -0.224 51.734 52.037 -0.131 0.000 0.674 98 A CB 0.637 19.551 19.000 -0.144 0.000 1.277 98 A HN 0.718 nan 8.150 nan 0.000 0.419 99 I N 0.642 121.173 120.570 -0.065 0.000 2.722 99 I HA 0.663 4.833 4.170 -0.000 0.000 0.295 99 I C -0.590 175.507 176.117 -0.034 0.000 1.161 99 I CA -0.297 60.972 61.300 -0.050 0.000 1.032 99 I CB 2.302 40.294 38.000 -0.014 0.000 1.244 99 I HN 0.939 nan 8.210 nan 0.000 0.421 100 S N 7.230 122.910 115.700 -0.034 0.000 2.521 100 S HA 0.742 5.211 4.470 -0.000 0.000 0.295 100 S C -0.918 173.677 174.600 -0.008 0.000 1.098 100 S CA -0.856 57.331 58.200 -0.022 0.000 0.999 100 S CB 1.819 65.001 63.200 -0.030 0.000 1.034 100 S HN 0.608 nan 8.310 nan 0.000 0.483 101 M N 2.574 122.175 119.600 0.002 0.000 2.321 101 M HA 0.801 5.281 4.480 -0.000 0.000 0.315 101 M C -0.469 175.836 176.300 0.008 0.000 1.052 101 M CA -0.472 54.836 55.300 0.014 0.000 0.936 101 M CB 2.214 34.827 32.600 0.022 0.000 1.639 101 M HN 1.048 nan 8.290 nan 0.000 0.433 102 A N 2.869 125.695 122.820 0.010 0.000 2.601 102 A HA 0.801 5.120 4.320 -0.000 0.000 0.291 102 A C -0.855 176.735 177.584 0.010 0.000 1.075 102 A CA -0.805 51.236 52.037 0.006 0.000 0.671 102 A CB 1.059 20.059 19.000 0.000 0.000 1.277 102 A HN 0.993 nan 8.150 nan 0.000 0.417 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.055 53.050 0.009 0.000 0.885 103 N CB 0.000 38.492 38.487 0.008 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667