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 3i1z_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 K N -0.408 120.001 120.400 0.014 0.000 6.691 2 K HA -0.203 4.117 4.320 -0.000 0.000 0.741 2 K C 0.614 177.219 176.600 0.008 0.000 2.096 2 K CA 0.889 57.182 56.287 0.010 0.000 1.671 2 K CB -0.200 32.305 32.500 0.009 0.000 1.891 2 K HN 0.582 nan 8.250 nan 0.000 0.314 3 Q N 1.755 121.559 119.800 0.008 0.000 2.135 3 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 3 Q C 1.898 177.901 176.000 0.005 0.000 0.981 3 Q CA 2.238 58.045 55.803 0.007 0.000 0.856 3 Q CB -0.057 28.685 28.738 0.007 0.000 0.902 3 Q HN 0.629 nan 8.270 nan 0.000 0.425 4 S N -1.053 114.649 115.700 0.003 0.000 2.343 4 S HA -0.115 4.354 4.470 -0.000 0.000 0.219 4 S C 1.665 176.264 174.600 -0.002 0.000 1.033 4 S CA 1.182 59.382 58.200 0.001 0.000 1.014 4 S CB -0.125 63.075 63.200 0.000 0.000 0.915 4 S HN 0.372 nan 8.310 nan 0.000 0.435 5 M N 1.137 120.737 119.600 -0.001 0.000 2.700 5 M HA 0.046 4.526 4.480 -0.000 0.000 0.249 5 M C 1.807 178.103 176.300 -0.006 0.000 1.082 5 M CA 0.990 56.287 55.300 -0.005 0.000 1.077 5 M CB -0.719 31.879 32.600 -0.002 0.000 1.477 5 M HN 0.484 nan 8.290 nan 0.000 0.529 6 K N -0.052 120.348 120.400 -0.001 0.000 2.262 6 K HA 0.154 4.473 4.320 -0.000 0.000 0.200 6 K C 1.955 178.554 176.600 -0.002 0.000 1.058 6 K CA 0.880 57.167 56.287 -0.000 0.000 0.974 6 K CB 0.073 32.577 32.500 0.007 0.000 0.910 6 K HN 0.057 nan 8.250 nan 0.000 0.484 7 A N 1.920 124.740 122.820 -0.000 0.000 1.908 7 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 7 A C 2.057 179.638 177.584 -0.005 0.000 1.181 7 A CA 1.486 53.522 52.037 -0.000 0.000 0.627 7 A CB -0.569 18.431 19.000 0.001 0.000 0.818 7 A HN 0.338 nan 8.150 nan 0.000 0.445 8 R N -0.781 119.713 120.500 -0.009 0.000 2.113 8 R HA -0.234 4.106 4.340 -0.000 0.000 0.244 8 R C 2.238 178.525 176.300 -0.021 0.000 1.142 8 R CA 1.774 57.865 56.100 -0.015 0.000 0.953 8 R CB -0.370 29.918 30.300 -0.019 0.000 0.860 8 R HN 0.662 nan 8.270 nan 0.000 0.438 9 E N 0.563 120.749 120.200 -0.023 0.000 2.033 9 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 9 E C 1.930 178.516 176.600 -0.024 0.000 1.011 9 E CA 1.820 58.202 56.400 -0.031 0.000 0.815 9 E CB -0.273 29.407 29.700 -0.032 0.000 0.755 9 E HN 0.084 nan 8.360 nan 0.000 0.451 10 V N 1.233 121.140 119.914 -0.012 0.000 2.277 10 V HA -0.375 3.745 4.120 -0.000 0.000 0.253 10 V C 2.521 178.614 176.094 -0.003 0.000 1.067 10 V CA 2.521 64.819 62.300 -0.004 0.000 1.047 10 V CB -0.769 31.056 31.823 0.003 0.000 0.649 10 V HN 0.340 nan 8.190 nan 0.000 0.447 11 K N -0.002 120.395 120.400 -0.005 0.000 2.002 11 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 11 K C 2.443 179.037 176.600 -0.011 0.000 1.048 11 K CA 1.636 57.921 56.287 -0.003 0.000 0.930 11 K CB -0.196 32.300 32.500 -0.007 0.000 0.714 11 K HN 0.360 nan 8.250 nan 0.000 0.438 12 R N 0.177 120.661 120.500 -0.026 0.000 2.127 12 R HA -0.121 4.218 4.340 -0.000 0.000 0.238 12 R C 2.263 178.540 176.300 -0.039 0.000 1.134 12 R CA 1.381 57.455 56.100 -0.043 0.000 0.975 12 R CB -0.239 30.026 30.300 -0.058 0.000 0.865 12 R HN 0.125 nan 8.270 nan 0.000 0.447 13 V N 0.480 120.379 119.914 -0.026 0.000 2.346 13 V HA -0.138 3.982 4.120 -0.000 0.000 0.244 13 V C 2.400 178.499 176.094 0.008 0.000 1.037 13 V CA 1.711 64.001 62.300 -0.017 0.000 1.029 13 V CB -0.459 31.354 31.823 -0.016 0.000 0.663 13 V HN 0.368 nan 8.190 nan 0.000 0.454 14 A N -0.178 122.653 122.820 0.017 0.000 1.883 14 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 14 A C 2.204 179.828 177.584 0.067 0.000 1.186 14 A CA 2.012 54.072 52.037 0.038 0.000 0.624 14 A CB -0.655 18.367 19.000 0.036 0.000 0.822 14 A HN 0.484 nan 8.150 nan 0.000 0.444 15 L N -0.831 120.431 121.223 0.065 0.000 2.083 15 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 15 L C 2.645 179.606 176.870 0.153 0.000 1.083 15 L CA 0.881 55.789 54.840 0.113 0.000 0.752 15 L CB -0.360 41.723 42.059 0.040 0.000 0.899 15 L HN 0.423 nan 8.230 nan 0.000 0.433 16 A N -0.018 122.847 122.820 0.075 0.000 2.250 16 A HA -0.095 4.225 4.320 -0.000 0.000 0.208 16 A C 0.902 178.573 177.584 0.145 0.000 1.254 16 A CA 1.350 53.431 52.037 0.073 0.000 0.858 16 A CB -0.694 18.273 19.000 -0.053 0.000 0.820 16 A HN 0.676 nan 8.150 nan 0.000 0.484 17 D N -2.858 117.634 120.400 0.153 0.000 2.266 17 D HA 0.022 4.662 4.640 -0.000 0.000 0.304 17 D C 1.370 177.742 176.300 0.120 0.000 1.080 17 D CA 0.057 54.134 54.000 0.130 0.000 0.850 17 D CB -0.223 40.623 40.800 0.077 0.000 1.515 17 D HN 0.231 nan 8.370 nan 0.000 0.531 18 K N -0.104 120.386 120.400 0.151 0.000 2.009 18 K HA -0.114 4.206 4.320 -0.000 0.000 0.210 18 K C 1.131 177.762 176.600 0.050 0.000 1.049 18 K CA 1.504 57.857 56.287 0.110 0.000 0.929 18 K CB -0.245 32.385 32.500 0.216 0.000 0.714 18 K HN 0.181 nan 8.250 nan 0.000 0.440 19 Y N -0.719 119.639 120.300 0.096 0.000 2.284 19 Y HA 0.147 4.697 4.550 -0.000 0.000 0.293 19 Y C 1.025 176.966 175.900 0.068 0.000 1.140 19 Y CA -0.073 58.079 58.100 0.087 0.000 1.153 19 Y CB -0.199 38.344 38.460 0.139 0.000 1.114 19 Y HN -0.179 nan 8.280 nan 0.000 0.521 20 F N -0.374 119.678 119.950 0.169 0.000 2.403 20 F HA 0.363 4.890 4.527 -0.000 0.000 0.320 20 F C 1.380 177.212 175.800 0.052 0.000 1.176 20 F CA 0.271 58.324 58.000 0.088 0.000 1.206 20 F CB 0.524 39.562 39.000 0.063 0.000 1.235 20 F HN 0.172 nan 8.300 nan 0.000 0.565 21 A N -0.207 122.730 122.820 0.195 0.000 4.395 21 A HA -0.380 3.940 4.320 -0.000 0.000 0.264 21 A C 1.398 179.005 177.584 0.037 0.000 0.822 21 A CA 2.164 54.261 52.037 0.100 0.000 1.118 21 A CB -1.856 17.205 19.000 0.102 0.000 1.060 21 A HN 0.678 nan 8.150 nan 0.000 0.780 22 K N -0.901 119.512 120.400 0.022 0.000 4.310 22 K HA 0.506 4.826 4.320 -0.000 0.000 0.185 22 K C 1.453 178.009 176.600 -0.073 0.000 1.134 22 K CA 0.450 56.721 56.287 -0.027 0.000 1.860 22 K CB -0.322 32.155 32.500 -0.038 0.000 2.614 22 K HN 0.219 nan 8.250 nan 0.000 0.570 23 R N 0.126 120.566 120.500 -0.100 0.000 2.357 23 R HA 0.088 4.428 4.340 -0.000 0.000 0.202 23 R C 0.906 177.101 176.300 -0.174 0.000 1.047 23 R CA 0.796 56.830 56.100 -0.111 0.000 1.034 23 R CB -0.167 30.072 30.300 -0.101 0.000 0.875 23 R HN 0.385 nan 8.270 nan 0.000 0.473 24 A N 0.853 123.497 122.820 -0.292 0.000 2.387 24 A HA -0.007 4.313 4.320 -0.000 0.000 0.234 24 A C 1.596 178.976 177.584 -0.339 0.000 1.253 24 A CA -0.160 51.524 52.037 -0.589 0.000 0.894 24 A CB -0.039 17.955 19.000 -1.677 0.000 0.963 24 A HN 0.455 nan 8.150 nan 0.000 0.508 25 E N -0.270 119.835 120.200 -0.158 0.000 2.208 25 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 25 E C -0.188 176.376 176.600 -0.061 0.000 0.988 25 E CA 0.235 56.593 56.400 -0.069 0.000 0.828 25 E CB -0.424 29.256 29.700 -0.033 0.000 0.763 25 E HN 0.390 nan 8.360 nan 0.000 0.478 26 L N 2.122 123.297 121.223 -0.079 0.000 2.400 26 L HA 0.107 4.447 4.340 -0.000 0.000 0.262 26 L C 0.258 177.101 176.870 -0.046 0.000 1.309 26 L CA 0.626 55.439 54.840 -0.046 0.000 1.186 26 L CB -0.133 41.902 42.059 -0.039 0.000 1.375 26 L HN 0.288 nan 8.230 nan 0.000 0.433 27 K N -0.869 119.516 120.400 -0.027 0.000 2.503 27 K HA 0.289 4.609 4.320 -0.000 0.000 0.153 27 K C 1.262 177.864 176.600 0.003 0.000 1.954 27 K CA 0.328 56.606 56.287 -0.016 0.000 1.268 27 K CB -0.368 32.111 32.500 -0.034 0.000 2.075 27 K HN -0.003 nan 8.250 nan 0.000 0.552 28 A N 2.242 125.066 122.820 0.007 0.000 1.836 28 A HA 0.095 4.415 4.320 -0.000 0.000 0.212 28 A C 2.092 179.686 177.584 0.017 0.000 1.243 28 A CA 1.846 53.892 52.037 0.015 0.000 0.620 28 A CB -1.075 17.935 19.000 0.017 0.000 0.889 28 A HN 0.242 nan 8.150 nan 0.000 0.463 29 I N -0.520 120.065 120.570 0.024 0.000 2.236 29 I HA -0.299 3.871 4.170 -0.000 0.000 0.249 29 I C 2.145 178.293 176.117 0.051 0.000 1.102 29 I CA 1.403 62.726 61.300 0.037 0.000 1.365 29 I CB -0.321 37.705 38.000 0.044 0.000 1.051 29 I HN 0.327 nan 8.210 nan 0.000 0.420 30 I N -0.032 120.569 120.570 0.052 0.000 2.567 30 I HA -0.220 3.950 4.170 -0.000 0.000 0.257 30 I C 1.633 177.760 176.117 0.017 0.000 1.184 30 I CA 1.447 62.792 61.300 0.074 0.000 1.451 30 I CB -0.241 37.798 38.000 0.065 0.000 1.089 30 I HN 0.033 nan 8.210 nan 0.000 0.441 31 S N -1.309 114.386 115.700 -0.008 0.000 2.855 31 S HA 0.252 4.722 4.470 -0.000 0.000 0.249 31 S C -0.109 174.465 174.600 -0.042 0.000 1.033 31 S CA -0.502 57.672 58.200 -0.045 0.000 1.038 31 S CB 0.395 63.576 63.200 -0.031 0.000 0.960 31 S HN 0.313 nan 8.310 nan 0.000 0.548 32 D N -0.006 120.378 120.400 -0.026 0.000 2.566 32 D HA 0.388 5.028 4.640 -0.000 0.000 0.254 32 D C -0.335 175.954 176.300 -0.017 0.000 1.090 32 D CA -0.683 53.305 54.000 -0.020 0.000 1.034 32 D CB 1.447 42.245 40.800 -0.003 0.000 1.434 32 D HN -0.139 nan 8.370 nan 0.000 0.509 33 V N 3.071 122.977 119.914 -0.012 0.000 2.655 33 V HA 0.014 4.134 4.120 -0.000 0.000 0.273 33 V C 0.319 176.426 176.094 0.022 0.000 0.957 33 V CA 0.990 63.288 62.300 -0.003 0.000 1.167 33 V CB -1.002 30.822 31.823 0.001 0.000 0.923 33 V HN 0.475 nan 8.190 nan 0.000 0.462 34 N N 2.844 121.567 118.700 0.038 0.000 2.381 34 N HA 0.447 5.187 4.740 -0.000 0.000 0.257 34 N C -0.066 175.545 175.510 0.169 0.000 1.409 34 N CA 0.390 53.499 53.050 0.097 0.000 0.836 34 N CB 1.709 40.272 38.487 0.125 0.000 1.384 34 N HN 0.697 nan 8.380 nan 0.000 0.490 41 W N 4.428 125.727 121.300 -0.002 0.000 2.812 41 W HA 0.177 4.837 4.660 -0.000 0.000 0.376 41 W C 0.538 177.056 176.519 -0.002 0.000 1.309 41 W CA -0.531 56.812 57.345 -0.002 0.000 1.479 41 W CB -0.127 29.331 29.460 -0.004 0.000 1.595 41 W HN 0.596 nan 8.180 nan 0.000 0.508 42 N N 3.627 122.355 118.700 0.046 0.000 2.453 42 N HA -0.197 4.543 4.740 -0.000 0.000 0.183 42 N C 1.745 177.267 175.510 0.020 0.000 1.041 42 N CA 1.399 54.439 53.050 -0.018 0.000 0.900 42 N CB -0.127 38.356 38.487 -0.006 0.000 0.961 42 N HN 0.554 nan 8.380 nan 0.000 0.443 43 A N 0.039 122.912 122.820 0.087 0.000 2.272 43 A HA -0.044 4.276 4.320 -0.000 0.000 0.213 43 A C 2.086 179.716 177.584 0.076 0.000 1.183 43 A CA 1.301 53.389 52.037 0.084 0.000 0.719 43 A CB -0.891 18.174 19.000 0.108 0.000 0.771 43 A HN 0.281 nan 8.150 nan 0.000 0.484 44 V N -2.507 117.443 119.914 0.059 0.000 2.227 44 V HA -0.070 4.050 4.120 -0.000 0.000 0.238 44 V C 1.714 177.812 176.094 0.007 0.000 1.039 44 V CA 1.274 63.595 62.300 0.035 0.000 0.990 44 V CB -1.113 30.688 31.823 -0.037 0.000 0.635 44 V HN 0.356 nan 8.190 nan 0.000 0.453 45 L N 0.697 121.909 121.223 -0.019 0.000 2.919 45 L HA 0.343 4.683 4.340 -0.000 0.000 0.242 45 L C 1.071 177.941 176.870 -0.001 0.000 1.366 45 L CA 0.711 55.544 54.840 -0.011 0.000 1.212 45 L CB -1.345 40.700 42.059 -0.024 0.000 1.604 45 L HN 0.353 nan 8.230 nan 0.000 0.433 46 K N -0.418 119.988 120.400 0.009 0.000 2.585 46 K HA 0.193 4.513 4.320 -0.000 0.000 0.210 46 K C 1.290 177.903 176.600 0.020 0.000 1.504 46 K CA 0.200 56.496 56.287 0.015 0.000 1.029 46 K CB 0.077 32.588 32.500 0.017 0.000 1.332 46 K HN 0.400 nan 8.250 nan 0.000 0.569 47 L N 1.710 122.946 121.223 0.022 0.000 2.551 47 L HA 0.043 4.383 4.340 -0.000 0.000 0.228 47 L C 0.936 177.819 176.870 0.021 0.000 1.153 47 L CA 1.000 55.853 54.840 0.022 0.000 0.851 47 L CB 0.089 42.160 42.059 0.019 0.000 0.959 47 L HN -0.063 nan 8.230 nan 0.000 0.451 48 Q N 0.538 120.350 119.800 0.021 0.000 3.223 48 Q HA 0.059 4.399 4.340 -0.000 0.000 0.299 48 Q C 0.479 176.506 176.000 0.044 0.000 1.385 48 Q CA 0.645 56.469 55.803 0.035 0.000 0.942 48 Q CB -0.666 28.098 28.738 0.042 0.000 1.748 48 Q HN 0.491 nan 8.270 nan 0.000 0.523 49 T N -2.857 111.720 114.554 0.038 0.000 3.275 49 T HA 0.342 4.692 4.350 -0.000 0.000 0.298 49 T C 0.333 175.044 174.700 0.018 0.000 0.988 49 T CA -0.414 61.702 62.100 0.028 0.000 0.936 49 T CB -0.106 68.774 68.868 0.019 0.000 1.159 49 T HN 0.205 nan 8.240 nan 0.000 0.519 50 L N 1.607 122.848 121.223 0.031 0.000 2.473 50 L HA 0.296 4.636 4.340 -0.000 0.000 0.268 50 L C -0.919 175.904 176.870 -0.077 0.000 1.215 50 L CA -1.840 52.988 54.840 -0.020 0.000 0.823 50 L CB -0.191 41.895 42.059 0.045 0.000 1.099 50 L HN 0.019 nan 8.230 nan 0.000 0.483 51 P HA -0.295 nan 4.420 nan 0.000 0.255 51 P C 0.539 177.781 177.300 -0.097 0.000 0.840 51 P CA 1.338 64.314 63.100 -0.207 0.000 1.096 51 P CB 0.135 31.627 31.700 -0.346 0.000 0.790 52 R N -4.284 116.161 120.500 -0.092 0.000 1.950 52 R HA -0.030 4.309 4.340 -0.000 0.000 0.029 52 R C 1.251 177.487 176.300 -0.107 0.000 0.821 52 R CA 0.937 56.992 56.100 -0.075 0.000 3.453 52 R CB -1.475 28.790 30.300 -0.059 0.000 0.808 52 R HN 0.067 nan 8.270 nan 0.000 0.571 53 D N 0.796 121.138 120.400 -0.097 0.000 2.265 53 D HA -0.041 4.599 4.640 -0.000 0.000 0.208 53 D C 0.047 176.277 176.300 -0.116 0.000 0.977 53 D CA 1.235 55.178 54.000 -0.095 0.000 0.871 53 D CB -0.070 40.688 40.800 -0.069 0.000 0.925 53 D HN 0.121 nan 8.370 nan 0.000 0.485 54 S N 0.170 115.799 115.700 -0.118 0.000 3.065 54 S HA 0.272 4.742 4.470 -0.000 0.000 0.311 54 S C -0.400 173.972 174.600 -0.381 0.000 1.204 54 S CA -0.122 58.022 58.200 -0.093 0.000 1.040 54 S CB -0.514 62.703 63.200 0.027 0.000 1.436 54 S HN 0.094 nan 8.310 nan 0.000 0.532 55 S N 4.577 120.006 115.700 -0.451 0.000 2.697 55 S HA 0.300 4.769 4.470 -0.000 0.000 0.313 55 S C -2.535 171.849 174.600 -0.360 0.000 0.954 55 S CA -0.827 56.927 58.200 -0.745 0.000 0.831 55 S CB 1.024 63.759 63.200 -0.776 0.000 1.030 55 S HN 0.366 nan 8.310 nan 0.000 0.466 56 P HA -0.043 nan 4.420 nan 0.000 0.220 56 P C 1.094 178.310 177.300 -0.141 0.000 1.148 56 P CA 1.241 64.251 63.100 -0.150 0.000 0.803 56 P CB -0.260 31.385 31.700 -0.091 0.000 0.782 57 S N -1.260 114.341 115.700 -0.165 0.000 2.650 57 S HA 0.105 4.575 4.470 -0.000 0.000 0.219 57 S C 1.774 176.299 174.600 -0.126 0.000 0.960 57 S CA -0.024 58.100 58.200 -0.125 0.000 0.925 57 S CB -0.441 62.693 63.200 -0.109 0.000 0.775 57 S HN 0.011 nan 8.310 nan 0.000 0.525 58 R N 0.493 120.905 120.500 -0.146 0.000 2.397 58 R HA 0.389 4.728 4.340 -0.000 0.000 0.241 58 R C 0.487 176.720 176.300 -0.112 0.000 0.914 58 R CA 0.037 56.062 56.100 -0.126 0.000 1.071 58 R CB 0.082 30.297 30.300 -0.142 0.000 1.116 58 R HN 0.371 nan 8.270 nan 0.000 0.524 59 Q N -0.661 119.068 119.800 -0.118 0.000 2.382 59 Q HA 0.217 4.557 4.340 -0.000 0.000 0.229 59 Q C 0.385 176.305 176.000 -0.133 0.000 1.006 59 Q CA 0.024 55.757 55.803 -0.117 0.000 0.916 59 Q CB 1.360 30.029 28.738 -0.116 0.000 1.235 59 Q HN -0.051 nan 8.270 nan 0.000 0.512 60 R N 0.601 121.007 120.500 -0.158 0.000 1.889 60 R HA 0.387 4.727 4.340 -0.000 0.000 0.134 60 R C -0.670 175.437 176.300 -0.322 0.000 2.065 60 R CA 0.436 56.416 56.100 -0.200 0.000 1.705 60 R CB 0.455 30.653 30.300 -0.170 0.000 1.387 60 R HN 0.816 nan 8.270 nan 0.000 0.484 61 N N -0.299 118.159 118.700 -0.404 0.000 4.546 61 N HA -0.051 4.689 4.740 -0.000 0.000 0.159 61 N C -1.678 173.433 175.510 -0.665 0.000 0.879 61 N CA -0.153 52.394 53.050 -0.838 0.000 2.442 61 N CB -0.075 37.599 38.487 -1.356 0.000 1.543 61 N HN 0.150 nan 8.380 nan 0.000 0.811 62 R N 0.637 121.001 120.500 -0.227 0.000 2.410 62 R HA 0.323 4.663 4.340 -0.000 0.000 0.288 62 R C 0.361 176.813 176.300 0.254 0.000 1.051 62 R CA -0.448 55.666 56.100 0.024 0.000 1.021 62 R CB 1.281 31.587 30.300 0.011 0.000 1.032 62 R HN 0.359 nan 8.270 nan 0.000 0.481 63 C N 3.977 123.452 119.300 0.292 0.000 2.421 63 C HA -0.042 4.418 4.460 -0.000 0.000 0.401 63 C C 2.070 177.159 174.990 0.165 0.000 1.493 63 C CA 0.011 59.172 59.018 0.238 0.000 1.416 63 C CB -0.935 26.886 27.740 0.135 0.000 2.451 63 C HN 0.857 nan 8.230 nan 0.000 0.624 64 R N 2.809 123.416 120.500 0.178 0.000 2.276 64 R HA -0.169 4.171 4.340 -0.000 0.000 0.243 64 R C 2.058 178.403 176.300 0.075 0.000 1.161 64 R CA 2.247 58.422 56.100 0.124 0.000 1.007 64 R CB -0.127 30.241 30.300 0.114 0.000 0.867 64 R HN 0.930 nan 8.270 nan 0.000 0.472 65 Q N -2.812 117.025 119.800 0.063 0.000 2.391 65 Q HA 0.074 4.414 4.340 -0.000 0.000 0.243 65 Q C 1.445 177.468 176.000 0.038 0.000 0.874 65 Q CA 1.155 56.983 55.803 0.041 0.000 0.950 65 Q CB 1.060 29.814 28.738 0.028 0.000 1.103 65 Q HN 0.518 nan 8.270 nan 0.000 0.544 66 T N -4.297 110.285 114.554 0.047 0.000 3.085 66 T HA 0.307 4.657 4.350 -0.000 0.000 0.241 66 T C 1.301 176.029 174.700 0.047 0.000 0.988 66 T CA 0.759 62.883 62.100 0.041 0.000 1.117 66 T CB 0.785 69.677 68.868 0.039 0.000 0.978 66 T HN 0.277 nan 8.240 nan 0.000 0.454 67 G N 1.487 110.325 108.800 0.064 0.000 2.151 67 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.156 67 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.156 67 G C -0.071 174.868 174.900 0.064 0.000 1.017 67 G CA -0.215 44.919 45.100 0.058 0.000 0.686 67 G HN 0.700 nan 8.290 nan 0.000 0.503 68 R N 1.138 121.692 120.500 0.091 0.000 2.248 68 R HA 0.331 4.671 4.340 -0.000 0.000 0.337 68 R C -1.171 175.201 176.300 0.118 0.000 1.085 68 R CA -1.482 54.680 56.100 0.104 0.000 0.934 68 R CB 0.658 31.022 30.300 0.106 0.000 1.034 68 R HN 0.054 nan 8.270 nan 0.000 0.465 69 P HA -0.082 nan 4.420 nan 0.000 0.250 69 P C -0.623 176.592 177.300 -0.142 0.000 1.239 69 P CA 1.022 64.109 63.100 -0.022 0.000 0.756 69 P CB 0.211 31.902 31.700 -0.015 0.000 1.013 70 H N -1.796 117.322 119.070 0.080 0.000 2.946 70 H HA 0.340 4.896 4.556 -0.000 0.000 0.365 70 H C 0.978 176.374 175.328 0.113 0.000 1.197 70 H CA -0.024 56.074 56.048 0.084 0.000 1.131 70 H CB 1.912 31.704 29.762 0.050 0.000 1.849 70 H HN -0.025 nan 8.280 nan 0.000 0.555 71 G N 1.390 110.334 108.800 0.240 0.000 2.283 71 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.280 71 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.280 71 G C -0.025 174.966 174.900 0.152 0.000 1.029 71 G CA 0.678 45.874 45.100 0.160 0.000 0.840 71 G HN 0.412 nan 8.290 nan 0.000 0.505 72 F N -0.059 119.919 119.950 0.046 0.000 2.429 72 F HA 0.679 5.206 4.527 -0.000 0.000 0.348 72 F C 0.422 176.259 175.800 0.062 0.000 1.109 72 F CA -0.720 57.305 58.000 0.042 0.000 1.232 72 F CB 0.561 39.568 39.000 0.013 0.000 1.157 72 F HN 0.036 nan 8.300 nan 0.000 0.564 73 L N 7.190 128.072 121.223 -0.569 0.000 2.385 73 L HA 0.422 4.762 4.340 -0.000 0.000 0.273 73 L C 0.902 177.559 176.870 -0.355 0.000 0.990 73 L CA -1.067 53.638 54.840 -0.225 0.000 0.821 73 L CB 2.029 44.097 42.059 0.014 0.000 1.279 73 L HN 0.644 nan 8.230 nan 0.000 0.412 74 R N 1.139 121.643 120.500 0.006 0.000 2.092 74 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 74 R C 1.610 177.872 176.300 -0.062 0.000 1.119 74 R CA 0.896 57.052 56.100 0.093 0.000 0.970 74 R CB -0.169 30.200 30.300 0.114 0.000 0.864 74 R HN 0.445 nan 8.270 nan 0.000 0.440 75 K N 0.806 121.101 120.400 -0.175 0.000 1.977 75 K HA -0.129 4.191 4.320 -0.000 0.000 0.218 75 K C 1.762 178.084 176.600 -0.463 0.000 1.051 75 K CA 1.838 57.861 56.287 -0.440 0.000 0.953 75 K CB -0.454 31.540 32.500 -0.844 0.000 0.727 75 K HN 0.107 nan 8.250 nan 0.000 0.445 76 F N -0.951 118.921 119.950 -0.130 0.000 2.754 76 F HA 0.292 4.819 4.527 -0.000 0.000 0.297 76 F C 1.385 177.088 175.800 -0.162 0.000 1.122 76 F CA 0.342 58.267 58.000 -0.124 0.000 1.400 76 F CB -0.201 38.725 39.000 -0.123 0.000 1.117 76 F HN 0.278 nan 8.300 nan 0.000 0.587 77 G N 1.430 110.153 108.800 -0.128 0.000 2.246 77 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.273 77 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.273 77 G C -0.194 174.521 174.900 -0.308 0.000 1.055 77 G CA 0.509 45.480 45.100 -0.214 0.000 0.851 77 G HN 0.358 nan 8.290 nan 0.000 0.500 78 L N -1.695 119.235 121.223 -0.488 0.000 2.218 78 L HA 0.831 5.171 4.340 -0.000 0.000 0.243 78 L C 0.227 176.926 176.870 -0.285 0.000 1.132 78 L CA -1.099 53.589 54.840 -0.253 0.000 1.052 78 L CB 1.582 43.576 42.059 -0.109 0.000 1.599 78 L HN 0.103 nan 8.230 nan 0.000 0.468 79 S N -1.276 114.356 115.700 -0.114 0.000 2.548 79 S HA 0.316 4.786 4.470 -0.000 0.000 0.286 79 S C 0.434 174.993 174.600 -0.067 0.000 1.098 79 S CA -0.856 57.315 58.200 -0.048 0.000 0.930 79 S CB 2.080 65.305 63.200 0.042 0.000 1.070 79 S HN 0.630 nan 8.310 nan 0.000 0.480 80 R N 1.124 121.597 120.500 -0.044 0.000 2.204 80 R HA -0.189 4.151 4.340 -0.000 0.000 0.253 80 R C 1.123 177.386 176.300 -0.063 0.000 1.172 80 R CA 1.786 57.851 56.100 -0.058 0.000 0.994 80 R CB -1.032 29.257 30.300 -0.018 0.000 0.874 80 R HN 0.621 nan 8.270 nan 0.000 0.462 81 I N 0.813 121.359 120.570 -0.040 0.000 2.188 81 I HA -0.124 4.046 4.170 -0.000 0.000 0.237 81 I C 2.187 178.271 176.117 -0.054 0.000 1.073 81 I CA 0.948 62.226 61.300 -0.037 0.000 1.359 81 I CB -0.295 37.697 38.000 -0.014 0.000 1.083 81 I HN -0.048 nan 8.210 nan 0.000 0.412 82 K N 0.857 121.227 120.400 -0.050 0.000 2.283 82 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 82 K C 2.054 178.594 176.600 -0.100 0.000 1.048 82 K CA 0.771 57.025 56.287 -0.055 0.000 0.948 82 K CB -0.253 32.230 32.500 -0.030 0.000 0.742 82 K HN 0.199 nan 8.250 nan 0.000 0.458 83 V N 1.500 121.322 119.914 -0.155 0.000 2.221 83 V HA -0.223 3.897 4.120 -0.000 0.000 0.242 83 V C 2.669 178.605 176.094 -0.263 0.000 1.041 83 V CA 1.849 63.977 62.300 -0.286 0.000 0.995 83 V CB -0.509 31.071 31.823 -0.404 0.000 0.635 83 V HN 0.348 nan 8.190 nan 0.000 0.448 84 R N 0.090 120.465 120.500 -0.209 0.000 2.136 84 R HA -0.261 4.079 4.340 -0.000 0.000 0.242 84 R C 2.219 178.457 176.300 -0.103 0.000 1.131 84 R CA 2.381 58.394 56.100 -0.144 0.000 0.937 84 R CB -0.540 29.701 30.300 -0.098 0.000 0.863 84 R HN 0.524 nan 8.270 nan 0.000 0.435 85 E N 0.478 120.629 120.200 -0.082 0.000 2.035 85 E HA -0.237 4.113 4.350 -0.000 0.000 0.204 85 E C 1.991 178.558 176.600 -0.054 0.000 1.025 85 E CA 1.808 58.175 56.400 -0.056 0.000 0.835 85 E CB -0.657 29.017 29.700 -0.043 0.000 0.764 85 E HN 0.570 nan 8.360 nan 0.000 0.457 86 A N 1.324 124.106 122.820 -0.063 0.000 1.933 86 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 86 A C 2.375 179.923 177.584 -0.060 0.000 1.175 86 A CA 2.215 54.221 52.037 -0.052 0.000 0.628 86 A CB -0.626 18.345 19.000 -0.048 0.000 0.814 86 A HN 0.280 nan 8.150 nan 0.000 0.444 87 A N -1.335 121.425 122.820 -0.100 0.000 2.186 87 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 87 A C 1.800 179.352 177.584 -0.054 0.000 1.159 87 A CA 1.610 53.588 52.037 -0.099 0.000 0.680 87 A CB -0.378 18.518 19.000 -0.173 0.000 0.787 87 A HN 0.442 nan 8.150 nan 0.000 0.467 88 M N -1.612 117.961 119.600 -0.045 0.000 2.356 88 M HA 0.196 4.676 4.480 -0.000 0.000 0.262 88 M C 0.998 177.287 176.300 -0.018 0.000 1.097 88 M CA 0.432 55.715 55.300 -0.028 0.000 0.991 88 M CB -0.178 32.405 32.600 -0.028 0.000 1.450 88 M HN 0.336 nan 8.290 nan 0.000 0.495 89 R N -0.021 120.469 120.500 -0.017 0.000 2.509 89 R HA 0.302 4.642 4.340 -0.000 0.000 0.300 89 R C 0.863 177.161 176.300 -0.004 0.000 0.985 89 R CA 0.196 56.291 56.100 -0.009 0.000 1.092 89 R CB 0.415 30.709 30.300 -0.009 0.000 1.237 89 R HN 0.442 nan 8.270 nan 0.000 0.546 90 G N 1.918 110.716 108.800 -0.003 0.000 2.305 90 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.287 90 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.287 90 G C 0.511 175.418 174.900 0.011 0.000 1.036 90 G CA 0.274 45.378 45.100 0.006 0.000 0.887 90 G HN 0.365 nan 8.290 nan 0.000 0.505 91 E N -0.823 119.380 120.200 0.005 0.000 2.482 91 E HA 0.076 4.426 4.350 -0.000 0.000 0.196 91 E C 1.284 177.902 176.600 0.031 0.000 1.047 91 E CA 0.556 56.963 56.400 0.012 0.000 0.869 91 E CB 0.383 30.084 29.700 0.001 0.000 0.836 91 E HN 0.739 nan 8.360 nan 0.000 0.520 92 I N 2.295 122.889 120.570 0.039 0.000 2.389 92 I HA 0.241 4.411 4.170 -0.000 0.000 0.288 92 I C -2.460 173.706 176.117 0.082 0.000 0.999 92 I CA -2.548 58.805 61.300 0.089 0.000 1.129 92 I CB 1.511 39.584 38.000 0.121 0.000 1.288 92 I HN -0.376 nan 8.210 nan 0.000 0.444 93 P HA 0.028 nan 4.420 nan 0.000 0.260 93 P C 0.846 178.178 177.300 0.053 0.000 1.185 93 P CA 0.603 63.733 63.100 0.050 0.000 0.763 93 P CB 0.342 32.064 31.700 0.036 0.000 0.776 94 G N 2.314 111.138 108.800 0.040 0.000 2.305 94 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.287 94 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.287 94 G C -0.333 174.598 174.900 0.051 0.000 1.036 94 G CA -0.234 44.888 45.100 0.037 0.000 0.887 94 G HN 0.553 nan 8.290 nan 0.000 0.505 95 L N 0.153 121.412 121.223 0.061 0.000 2.313 95 L HA 0.934 5.274 4.340 -0.000 0.000 0.283 95 L C -0.249 176.649 176.870 0.047 0.000 1.013 95 L CA -1.289 53.594 54.840 0.073 0.000 0.816 95 L CB 1.491 43.613 42.059 0.105 0.000 1.236 95 L HN 0.467 nan 8.230 nan 0.000 0.419 96 K N 2.669 123.100 120.400 0.050 0.000 2.556 96 K HA 0.506 4.826 4.320 -0.000 0.000 0.274 96 K C -1.275 175.358 176.600 0.054 0.000 0.966 96 K CA -0.838 55.474 56.287 0.041 0.000 0.865 96 K CB 0.821 33.343 32.500 0.037 0.000 1.444 96 K HN 0.297 nan 8.250 nan 0.000 0.433 97 K N 0.914 121.339 120.400 0.041 0.000 2.453 97 K HA 0.350 4.670 4.320 -0.000 0.000 0.280 97 K C -0.536 176.110 176.600 0.076 0.000 1.045 97 K CA 0.318 56.636 56.287 0.051 0.000 1.059 97 K CB 0.326 32.841 32.500 0.024 0.000 0.901 97 K HN 0.662 nan 8.250 nan 0.000 0.475 98 A N 2.331 125.230 122.820 0.131 0.000 2.374 98 A HA 0.621 4.941 4.320 -0.000 0.000 0.317 98 A C -0.779 176.944 177.584 0.231 0.000 1.094 98 A CA -0.763 51.387 52.037 0.188 0.000 0.765 98 A CB 1.377 20.515 19.000 0.229 0.000 1.268 98 A HN 0.618 nan 8.150 nan 0.000 0.438 99 S N 0.050 115.865 115.700 0.191 0.000 2.542 99 S HA 0.866 5.335 4.470 -0.000 0.000 0.293 99 S C -0.748 173.979 174.600 0.212 0.000 1.089 99 S CA -0.640 57.578 58.200 0.030 0.000 0.961 99 S CB 0.948 64.107 63.200 -0.068 0.000 1.062 99 S HN 1.467 nan 8.310 nan 0.000 0.483 100 W N 0.000 121.302 121.300 0.004 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.347 57.345 0.004 0.000 1.226 100 W CB 0.000 29.463 29.460 0.005 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535