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 1wyw_1_B DATA FIRST_RESID 19 DATA SEQUENCE GEYIKLKVIG QDSSEIHFKV KMTTHLKKLK ESYCQRQGVP MNSLRFLFEG DATA SEQUENCE QRIADNHTPK ELGMEEEDVI EVYQEQTGG 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 19 G C 0.000 174.859 174.900 -0.068 0.000 0.946 19 G CA 0.000 45.053 45.100 -0.078 0.000 0.502 20 E N -0.875 119.248 120.200 -0.128 0.000 2.222 20 E HA 0.651 5.001 4.350 -0.000 0.000 0.272 20 E C -1.252 175.244 176.600 -0.174 0.000 0.982 20 E CA -0.594 55.800 56.400 -0.010 0.000 0.842 20 E CB 1.280 30.988 29.700 0.013 0.000 1.144 20 E HN 0.366 nan 8.360 nan 0.000 0.397 21 Y N 1.276 121.577 120.300 0.001 0.000 2.602 21 Y HA 0.516 5.066 4.550 0.000 0.000 0.342 21 Y C 0.064 175.964 175.900 0.001 0.000 1.029 21 Y CA -1.010 57.092 58.100 0.002 0.000 1.080 21 Y CB 1.390 39.857 38.460 0.012 0.000 1.284 21 Y HN 0.413 nan 8.280 nan 0.000 0.485 22 I N -1.361 119.307 120.570 0.162 0.000 2.969 22 I HA 0.629 4.799 4.170 -0.000 0.000 0.307 22 I C -1.276 174.894 176.117 0.088 0.000 1.149 22 I CA -1.354 59.998 61.300 0.087 0.000 1.008 22 I CB 2.567 40.580 38.000 0.022 0.000 1.232 22 I HN 0.445 nan 8.210 nan 0.000 0.435 23 K N 4.434 124.873 120.400 0.065 0.000 2.234 23 K HA 0.643 4.963 4.320 -0.000 0.000 0.277 23 K C -1.592 175.022 176.600 0.024 0.000 1.038 23 K CA -0.528 55.800 56.287 0.069 0.000 0.888 23 K CB 1.102 33.646 32.500 0.073 0.000 1.091 23 K HN 0.677 nan 8.250 nan 0.000 0.467 24 L N 4.125 125.374 121.223 0.044 0.000 2.334 24 L HA 0.465 4.805 4.340 -0.000 0.000 0.273 24 L C -0.414 176.444 176.870 -0.019 0.000 1.013 24 L CA -0.952 53.888 54.840 0.001 0.000 0.816 24 L CB 1.934 43.994 42.059 0.002 0.000 1.278 24 L HN 0.526 nan 8.230 nan 0.000 0.431 25 K N 2.360 122.702 120.400 -0.098 0.000 2.307 25 K HA 0.502 4.822 4.320 -0.000 0.000 0.263 25 K C -1.236 175.376 176.600 0.020 0.000 0.973 25 K CA -0.618 55.569 56.287 -0.166 0.000 0.846 25 K CB 2.247 34.546 32.500 -0.336 0.000 1.100 25 K HN 0.219 nan 8.250 nan 0.000 0.438 26 V N 5.474 125.476 119.914 0.148 0.000 2.350 26 V HA 0.353 4.473 4.120 -0.000 0.000 0.276 26 V C -0.017 176.152 176.094 0.124 0.000 1.028 26 V CA -0.687 61.690 62.300 0.128 0.000 0.860 26 V CB 0.691 32.631 31.823 0.194 0.000 0.990 26 V HN 0.654 nan 8.190 nan 0.000 0.453 27 I N 4.166 124.748 120.570 0.020 0.000 2.354 27 I HA 0.613 4.783 4.170 -0.000 0.000 0.292 27 I C 0.943 177.021 176.117 -0.066 0.000 0.989 27 I CA -0.117 61.190 61.300 0.011 0.000 1.188 27 I CB 1.736 39.730 38.000 -0.010 0.000 1.342 27 I HN 0.697 nan 8.210 nan 0.000 0.457 28 G N 3.401 112.203 108.800 0.003 0.000 2.511 28 G HA2 0.273 4.233 3.960 -0.000 0.000 0.316 28 G HA3 0.273 4.233 3.960 -0.000 0.000 0.316 28 G C 0.172 175.033 174.900 -0.065 0.000 1.210 28 G CA -0.337 44.741 45.100 -0.037 0.000 0.969 28 G HN 0.679 nan 8.290 nan 0.000 0.492 29 Q N -0.543 119.215 119.800 -0.070 0.000 2.436 29 Q HA -0.052 4.288 4.340 -0.000 0.000 0.209 29 Q C 1.022 177.023 176.000 0.000 0.000 0.965 29 Q CA 1.059 56.842 55.803 -0.033 0.000 0.910 29 Q CB 0.236 28.970 28.738 -0.005 0.000 0.980 29 Q HN 0.712 nan 8.270 nan 0.000 0.491 30 D N -1.652 118.753 120.400 0.007 0.000 2.342 30 D HA 0.041 4.681 4.640 -0.000 0.000 0.221 30 D C 0.073 176.383 176.300 0.018 0.000 1.101 30 D CA -0.005 54.004 54.000 0.015 0.000 0.837 30 D CB 0.339 41.149 40.800 0.017 0.000 0.938 30 D HN -0.145 nan 8.370 nan 0.000 0.508 31 S N -0.879 114.831 115.700 0.016 0.000 3.380 31 S HA -0.209 4.261 4.470 -0.000 0.000 0.300 31 S C 0.395 175.018 174.600 0.037 0.000 1.255 31 S CA 0.762 58.976 58.200 0.023 0.000 0.963 31 S CB -2.211 61.001 63.200 0.021 0.000 1.106 31 S HN 0.787 nan 8.310 nan 0.000 0.629 32 S N 0.864 116.591 115.700 0.047 0.000 2.564 32 S HA 0.528 4.998 4.470 -0.000 0.000 0.278 32 S C -0.370 174.289 174.600 0.099 0.000 1.333 32 S CA -0.417 57.821 58.200 0.063 0.000 1.048 32 S CB 1.631 64.870 63.200 0.064 0.000 0.900 32 S HN 0.465 nan 8.310 nan 0.000 0.505 33 E N 2.172 122.440 120.200 0.115 0.000 2.216 33 E HA 0.501 4.851 4.350 -0.000 0.000 0.260 33 E C -1.377 175.357 176.600 0.224 0.000 0.880 33 E CA -0.631 55.872 56.400 0.172 0.000 0.765 33 E CB 0.928 30.736 29.700 0.179 0.000 1.174 33 E HN 0.768 nan 8.360 nan 0.000 0.417 34 I N 4.292 125.033 120.570 0.284 0.000 2.389 34 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 34 I C -0.688 175.578 176.117 0.249 0.000 0.999 34 I CA -0.989 60.443 61.300 0.220 0.000 1.129 34 I CB 1.065 39.224 38.000 0.265 0.000 1.288 34 I HN 0.523 nan 8.210 nan 0.000 0.444 35 H N 5.870 124.857 119.070 -0.137 0.000 2.502 35 H HA 0.549 5.105 4.556 0.000 0.000 0.327 35 H C -1.089 174.077 175.328 -0.269 0.000 1.099 35 H CA -0.304 55.700 56.048 -0.073 0.000 1.323 35 H CB 0.764 30.493 29.762 -0.054 0.000 1.450 35 H HN 0.291 nan 8.280 nan 0.000 0.502 36 F N 0.779 120.811 119.950 0.137 0.000 2.556 36 F HA 0.297 4.824 4.527 0.000 0.000 0.314 36 F C 0.280 176.124 175.800 0.074 0.000 1.106 36 F CA -1.013 57.046 58.000 0.098 0.000 0.911 36 F CB 1.748 40.797 39.000 0.081 0.000 1.190 36 F HN 0.290 nan 8.300 nan 0.000 0.448 37 K N 3.169 123.717 120.400 0.246 0.000 2.262 37 K HA 0.668 4.988 4.320 -0.000 0.000 0.282 37 K C -1.526 175.216 176.600 0.237 0.000 1.066 37 K CA -0.247 56.149 56.287 0.182 0.000 0.901 37 K CB 0.831 33.386 32.500 0.091 0.000 1.089 37 K HN 0.537 nan 8.250 nan 0.000 0.476 38 V N 4.248 124.292 119.914 0.218 0.000 2.680 38 V HA 0.281 4.401 4.120 -0.000 0.000 0.309 38 V C -0.311 175.866 176.094 0.139 0.000 1.052 38 V CA -1.037 61.364 62.300 0.170 0.000 0.908 38 V CB 1.756 33.609 31.823 0.050 0.000 1.001 38 V HN 0.724 nan 8.190 nan 0.000 0.431 39 K N 3.157 123.562 120.400 0.009 0.000 2.339 39 K HA 0.232 4.552 4.320 -0.000 0.000 0.286 39 K C 1.168 177.634 176.600 -0.222 0.000 1.050 39 K CA -0.600 55.466 56.287 -0.369 0.000 0.956 39 K CB 0.733 32.979 32.500 -0.423 0.000 0.990 39 K HN 0.558 nan 8.250 nan 0.000 0.475 40 M N 1.920 121.378 119.600 -0.236 0.000 2.195 40 M HA -0.132 4.348 4.480 -0.000 0.000 0.260 40 M C 1.637 177.873 176.300 -0.107 0.000 1.066 40 M CA 1.851 57.067 55.300 -0.140 0.000 1.089 40 M CB -1.099 31.430 32.600 -0.119 0.000 1.377 40 M HN 0.716 nan 8.290 nan 0.000 0.411 41 T N -3.186 111.295 114.554 -0.122 0.000 3.186 41 T HA 0.168 4.518 4.350 -0.000 0.000 0.257 41 T C 0.396 175.073 174.700 -0.037 0.000 1.029 41 T CA -0.294 61.766 62.100 -0.067 0.000 0.916 41 T CB -0.364 68.461 68.868 -0.073 0.000 1.041 41 T HN 0.084 nan 8.240 nan 0.000 0.562 42 T N 2.055 116.583 114.554 -0.043 0.000 2.867 42 T HA 0.319 4.669 4.350 -0.000 0.000 0.282 42 T C -0.273 174.479 174.700 0.088 0.000 1.000 42 T CA -0.571 61.522 62.100 -0.012 0.000 1.042 42 T CB 0.760 69.600 68.868 -0.047 0.000 0.973 42 T HN 0.426 nan 8.240 nan 0.000 0.465 43 H N 2.047 121.082 119.070 -0.058 0.000 3.004 43 H HA 0.059 4.615 4.556 -0.000 0.000 0.316 43 H C 0.957 176.236 175.328 -0.081 0.000 1.014 43 H CA -0.445 55.570 56.048 -0.055 0.000 1.454 43 H CB 0.600 30.332 29.762 -0.050 0.000 1.472 43 H HN 0.452 nan 8.280 nan 0.000 0.571 44 L N 3.585 124.806 121.223 -0.003 0.000 2.633 44 L HA -0.147 4.193 4.340 -0.000 0.000 0.235 44 L C 2.508 179.285 176.870 -0.156 0.000 1.163 44 L CA 0.651 55.426 54.840 -0.108 0.000 0.859 44 L CB -0.277 41.695 42.059 -0.145 0.000 0.973 44 L HN 0.633 nan 8.230 nan 0.000 0.451 45 K N 0.933 121.287 120.400 -0.078 0.000 2.063 45 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 45 K C 1.988 178.523 176.600 -0.109 0.000 1.048 45 K CA 1.447 57.680 56.287 -0.090 0.000 0.928 45 K CB 0.100 32.593 32.500 -0.012 0.000 0.713 45 K HN 0.263 nan 8.250 nan 0.000 0.442 46 K N 0.415 120.768 120.400 -0.078 0.000 2.057 46 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 46 K C 2.119 178.635 176.600 -0.141 0.000 1.049 46 K CA 1.254 57.495 56.287 -0.076 0.000 0.931 46 K CB -0.209 32.265 32.500 -0.043 0.000 0.714 46 K HN 0.108 nan 8.250 nan 0.000 0.440 47 L N 2.005 123.091 121.223 -0.228 0.000 1.994 47 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 47 L C 1.741 178.353 176.870 -0.431 0.000 1.071 47 L CA 1.881 56.484 54.840 -0.396 0.000 0.745 47 L CB -0.326 41.467 42.059 -0.444 0.000 0.892 47 L HN -0.020 nan 8.230 nan 0.000 0.431 48 K N -0.425 119.659 120.400 -0.526 0.000 2.063 48 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 48 K C 1.984 178.486 176.600 -0.163 0.000 1.048 48 K CA 1.930 57.809 56.287 -0.680 0.000 0.928 48 K CB -0.242 31.786 32.500 -0.785 0.000 0.713 48 K HN 0.489 nan 8.250 nan 0.000 0.442 49 E N 0.398 120.532 120.200 -0.110 0.000 2.047 49 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 49 E C 2.196 178.818 176.600 0.036 0.000 0.987 49 E CA 1.181 57.577 56.400 -0.007 0.000 0.799 49 E CB -0.013 29.678 29.700 -0.015 0.000 0.752 49 E HN 0.163 nan 8.360 nan 0.000 0.449 50 S N 0.481 116.187 115.700 0.010 0.000 2.359 50 S HA -0.206 4.264 4.470 -0.000 0.000 0.224 50 S C 1.761 176.451 174.600 0.150 0.000 1.035 50 S CA 1.235 59.479 58.200 0.074 0.000 1.018 50 S CB -0.424 62.818 63.200 0.070 0.000 0.876 50 S HN 0.340 nan 8.310 nan 0.000 0.448 51 Y N 1.413 121.725 120.300 0.020 0.000 2.114 51 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 51 Y C 2.700 178.711 175.900 0.186 0.000 1.143 51 Y CA 1.284 59.484 58.100 0.167 0.000 1.135 51 Y CB -0.806 37.765 38.460 0.185 0.000 0.980 51 Y HN 0.259 nan 8.280 nan 0.000 0.499 52 C N 0.277 119.771 119.300 0.323 0.000 2.413 52 C HA -0.240 4.220 4.460 -0.000 0.000 0.276 52 C C 2.745 177.776 174.990 0.068 0.000 1.248 52 C CA 1.704 60.849 59.018 0.212 0.000 1.742 52 C CB -1.297 26.585 27.740 0.236 0.000 2.017 52 C HN 0.692 nan 8.230 nan 0.000 0.481 53 Q N 1.006 120.844 119.800 0.063 0.000 2.046 53 Q HA -0.235 4.105 4.340 -0.000 0.000 0.200 53 Q C 2.325 178.328 176.000 0.005 0.000 0.975 53 Q CA 1.917 57.740 55.803 0.035 0.000 0.836 53 Q CB -0.124 28.639 28.738 0.041 0.000 0.896 53 Q HN 0.762 nan 8.270 nan 0.000 0.428 54 R N -0.264 120.234 120.500 -0.003 0.000 2.189 54 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 54 R C 1.661 177.908 176.300 -0.089 0.000 1.092 54 R CA 1.267 57.350 56.100 -0.027 0.000 0.989 54 R CB -0.204 30.101 30.300 0.009 0.000 0.876 54 R HN 0.231 nan 8.270 nan 0.000 0.457 55 Q N 0.275 119.982 119.800 -0.155 0.000 2.408 55 Q HA 0.191 4.531 4.340 -0.000 0.000 0.205 55 Q C 0.692 176.650 176.000 -0.071 0.000 0.919 55 Q CA 0.933 56.634 55.803 -0.171 0.000 0.932 55 Q CB 0.740 29.292 28.738 -0.310 0.000 1.058 55 Q HN 0.680 nan 8.270 nan 0.000 0.517 56 G N 1.159 109.937 108.800 -0.037 0.000 2.198 56 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 56 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 56 G C 0.151 175.056 174.900 0.009 0.000 1.042 56 G CA 0.466 45.561 45.100 -0.008 0.000 0.791 56 G HN 0.321 nan 8.290 nan 0.000 0.502 57 V N -3.875 116.054 119.914 0.024 0.000 3.040 57 V HA 0.942 5.062 4.120 -0.000 0.000 0.312 57 V C -2.329 173.805 176.094 0.067 0.000 1.115 57 V CA -2.970 59.357 62.300 0.045 0.000 0.998 57 V CB 2.083 33.939 31.823 0.056 0.000 1.042 57 V HN 0.044 nan 8.190 nan 0.000 0.433 58 P HA 0.248 nan 4.420 nan 0.000 0.269 58 P C 0.819 178.179 177.300 0.100 0.000 1.209 58 P CA -0.330 62.812 63.100 0.069 0.000 0.776 58 P CB 0.416 32.149 31.700 0.054 0.000 0.876 59 M N 2.270 121.930 119.600 0.100 0.000 2.267 59 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 59 M C 1.213 177.594 176.300 0.136 0.000 1.063 59 M CA 1.698 57.076 55.300 0.130 0.000 1.090 59 M CB -1.055 31.599 32.600 0.090 0.000 1.392 59 M HN 0.436 nan 8.290 nan 0.000 0.422 60 N N -0.804 117.954 118.700 0.097 0.000 2.322 60 N HA -0.030 4.710 4.740 -0.000 0.000 0.194 60 N C 0.919 176.476 175.510 0.079 0.000 1.126 60 N CA 0.867 53.968 53.050 0.085 0.000 0.845 60 N CB -0.382 38.141 38.487 0.059 0.000 0.976 60 N HN 0.275 nan 8.380 nan 0.000 0.475 61 S N -0.514 115.238 115.700 0.085 0.000 2.548 61 S HA 0.291 4.761 4.470 -0.000 0.000 0.215 61 S C 0.541 175.175 174.600 0.057 0.000 0.976 61 S CA -0.466 57.773 58.200 0.065 0.000 0.908 61 S CB -0.012 63.224 63.200 0.060 0.000 0.781 61 S HN 0.192 nan 8.310 nan 0.000 0.519 62 L N 1.481 122.748 121.223 0.073 0.000 2.350 62 L HA 0.657 4.997 4.340 -0.000 0.000 0.260 62 L C -0.537 176.338 176.870 0.008 0.000 1.015 62 L CA -1.241 53.586 54.840 -0.021 0.000 0.821 62 L CB 2.206 44.182 42.059 -0.139 0.000 1.370 62 L HN 0.189 nan 8.230 nan 0.000 0.416 63 R N 0.615 121.058 120.500 -0.096 0.000 2.621 63 R HA 0.691 5.031 4.340 -0.000 0.000 0.292 63 R C -1.878 174.358 176.300 -0.107 0.000 0.969 63 R CA -0.563 55.567 56.100 0.051 0.000 0.887 63 R CB 1.469 31.827 30.300 0.097 0.000 1.180 63 R HN 0.273 nan 8.270 nan 0.000 0.450 64 F N 2.990 122.957 119.950 0.029 0.000 2.427 64 F HA 0.450 4.977 4.527 0.000 0.000 0.346 64 F C -0.482 175.349 175.800 0.051 0.000 1.120 64 F CA -1.089 56.902 58.000 -0.015 0.000 1.033 64 F CB 1.671 40.619 39.000 -0.087 0.000 1.126 64 F HN 0.218 nan 8.300 nan 0.000 0.462 65 L N 4.011 125.361 121.223 0.211 0.000 2.346 65 L HA 0.482 4.822 4.340 -0.000 0.000 0.274 65 L C -1.151 175.853 176.870 0.223 0.000 1.007 65 L CA -0.632 54.331 54.840 0.205 0.000 0.818 65 L CB 1.712 43.906 42.059 0.225 0.000 1.284 65 L HN 0.454 nan 8.230 nan 0.000 0.424 66 F N 2.934 122.899 119.950 0.025 0.000 2.430 66 F HA 0.398 4.925 4.527 -0.000 0.000 0.362 66 F C 0.284 176.079 175.800 -0.008 0.000 1.103 66 F CA -0.968 57.028 58.000 -0.007 0.000 1.045 66 F CB 0.311 39.283 39.000 -0.047 0.000 1.276 66 F HN 0.737 nan 8.300 nan 0.000 0.444 67 E N 4.292 124.239 120.200 -0.421 0.000 2.210 67 E HA -0.232 4.118 4.350 -0.000 0.000 0.201 67 E C 1.163 177.602 176.600 -0.269 0.000 1.339 67 E CA 0.843 56.978 56.400 -0.441 0.000 0.699 67 E CB -1.316 27.912 29.700 -0.787 0.000 1.126 67 E HN 1.291 nan 8.360 nan 0.000 0.355 68 G N 0.071 108.799 108.800 -0.120 0.000 2.253 68 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.251 68 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.251 68 G C 0.216 175.092 174.900 -0.041 0.000 0.998 68 G CA 0.625 45.683 45.100 -0.070 0.000 0.621 68 G HN 0.401 nan 8.290 nan 0.000 0.524 69 Q N 0.914 120.687 119.800 -0.045 0.000 2.303 69 Q HA 0.638 4.978 4.340 -0.000 0.000 0.257 69 Q C 0.472 176.516 176.000 0.073 0.000 0.941 69 Q CA -0.636 55.173 55.803 0.010 0.000 0.931 69 Q CB 0.612 29.347 28.738 -0.006 0.000 1.215 69 Q HN 0.486 nan 8.270 nan 0.000 0.437 70 R N 4.133 124.686 120.500 0.089 0.000 2.491 70 R HA 0.251 4.591 4.340 -0.000 0.000 0.283 70 R C -0.589 175.807 176.300 0.161 0.000 1.072 70 R CA -0.166 56.010 56.100 0.128 0.000 1.048 70 R CB 0.393 30.758 30.300 0.109 0.000 0.983 70 R HN 0.742 nan 8.270 nan 0.000 0.450 71 I N 4.301 124.979 120.570 0.178 0.000 2.325 71 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 71 I C 0.544 176.779 176.117 0.197 0.000 1.019 71 I CA -0.428 60.982 61.300 0.182 0.000 1.302 71 I CB 1.484 39.536 38.000 0.087 0.000 1.401 71 I HN 0.692 nan 8.210 nan 0.000 0.485 72 A N 4.566 127.576 122.820 0.317 0.000 2.304 72 A HA 0.209 4.529 4.320 -0.000 0.000 0.271 72 A C 0.810 178.380 177.584 -0.023 0.000 1.091 72 A CA -0.448 51.623 52.037 0.055 0.000 0.812 72 A CB 0.393 19.299 19.000 -0.157 0.000 1.056 72 A HN 0.744 nan 8.150 nan 0.000 0.489 73 D N 0.478 120.835 120.400 -0.072 0.000 2.182 73 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 73 D C 0.965 177.167 176.300 -0.164 0.000 0.986 73 D CA 1.911 55.858 54.000 -0.089 0.000 0.847 73 D CB -0.007 40.760 40.800 -0.055 0.000 0.942 73 D HN 0.694 nan 8.370 nan 0.000 0.467 74 N N -0.624 117.897 118.700 -0.299 0.000 2.251 74 N HA -0.050 4.690 4.740 -0.000 0.000 0.217 74 N C -0.272 174.894 175.510 -0.574 0.000 1.124 74 N CA -0.140 52.492 53.050 -0.696 0.000 0.843 74 N CB -0.687 37.442 38.487 -0.596 0.000 1.024 74 N HN 0.213 nan 8.380 nan 0.000 0.501 75 H N 0.213 119.110 119.070 -0.289 0.000 2.511 75 H HA 0.361 4.917 4.556 -0.000 0.000 0.346 75 H C 0.407 175.646 175.328 -0.148 0.000 1.128 75 H CA -0.170 55.773 56.048 -0.176 0.000 1.342 75 H CB 1.103 30.803 29.762 -0.103 0.000 1.470 75 H HN 0.235 nan 8.280 nan 0.000 0.546 76 T N 0.043 114.635 114.554 0.063 0.000 2.924 76 T HA 0.223 4.573 4.350 -0.000 0.000 0.291 76 T C -2.173 172.492 174.700 -0.058 0.000 1.045 76 T CA -2.260 59.846 62.100 0.010 0.000 1.015 76 T CB 1.999 70.891 68.868 0.040 0.000 1.103 76 T HN 0.266 nan 8.240 nan 0.000 0.496 77 P HA -0.048 nan 4.420 nan 0.000 0.215 77 P C 1.466 178.689 177.300 -0.129 0.000 1.153 77 P CA 1.042 64.040 63.100 -0.170 0.000 0.853 77 P CB 0.137 31.744 31.700 -0.156 0.000 0.788 78 K N 0.199 120.554 120.400 -0.075 0.000 2.057 78 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 78 K C 1.926 178.513 176.600 -0.021 0.000 1.049 78 K CA 1.451 57.711 56.287 -0.045 0.000 0.931 78 K CB -0.204 32.276 32.500 -0.033 0.000 0.714 78 K HN 0.098 nan 8.250 nan 0.000 0.440 79 E N 0.297 120.494 120.200 -0.005 0.000 2.110 79 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 79 E C 1.769 178.377 176.600 0.014 0.000 0.988 79 E CA 0.975 57.395 56.400 0.034 0.000 0.804 79 E CB 0.046 29.808 29.700 0.104 0.000 0.745 79 E HN 0.323 nan 8.360 nan 0.000 0.458 80 L N -0.481 120.711 121.223 -0.053 0.000 2.554 80 L HA 0.123 4.463 4.340 -0.000 0.000 0.226 80 L C 1.180 178.101 176.870 0.084 0.000 1.137 80 L CA 0.288 55.104 54.840 -0.040 0.000 0.863 80 L CB 0.065 42.030 42.059 -0.156 0.000 0.985 80 L HN 0.258 nan 8.230 nan 0.000 0.451 81 G N 0.600 109.413 108.800 0.022 0.000 2.198 81 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 81 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 81 G C 0.191 175.124 174.900 0.055 0.000 1.042 81 G CA -0.073 45.064 45.100 0.060 0.000 0.791 81 G HN 0.235 nan 8.290 nan 0.000 0.502 82 M N -0.119 119.399 119.600 -0.136 0.000 2.242 82 M HA 0.524 5.004 4.480 -0.000 0.000 0.344 82 M C 0.621 176.856 176.300 -0.108 0.000 1.140 82 M CA 0.454 55.585 55.300 -0.282 0.000 1.160 82 M CB 0.746 33.010 32.600 -0.560 0.000 1.491 82 M HN 0.335 nan 8.290 nan 0.000 0.459 83 E N 0.221 120.387 120.200 -0.057 0.000 2.433 83 E HA 0.272 4.622 4.350 -0.000 0.000 0.273 83 E C -1.375 175.219 176.600 -0.010 0.000 0.950 83 E CA -1.074 55.318 56.400 -0.014 0.000 0.796 83 E CB 1.357 31.072 29.700 0.024 0.000 1.330 83 E HN 0.487 nan 8.360 nan 0.000 0.455 84 E N 1.619 121.822 120.200 0.006 0.000 2.708 84 E HA -0.185 4.165 4.350 -0.000 0.000 0.260 84 E C -0.370 176.239 176.600 0.015 0.000 0.937 84 E CA 0.940 57.349 56.400 0.015 0.000 0.953 84 E CB 0.015 29.730 29.700 0.025 0.000 0.915 84 E HN 0.513 nan 8.360 nan 0.000 0.487 85 E N 1.048 121.250 120.200 0.004 0.000 4.028 85 E HA -0.216 4.134 4.350 -0.000 0.000 0.343 85 E C -0.614 175.987 176.600 0.002 0.000 0.700 85 E CA 1.085 57.482 56.400 -0.006 0.000 1.288 85 E CB -1.382 28.326 29.700 0.014 0.000 1.677 85 E HN 0.630 nan 8.360 nan 0.000 0.424 86 D N 0.272 120.682 120.400 0.016 0.000 2.400 86 D HA 0.212 4.852 4.640 -0.000 0.000 0.238 86 D C 0.211 176.548 176.300 0.061 0.000 1.157 86 D CA 0.189 54.236 54.000 0.079 0.000 0.889 86 D CB 0.943 41.784 40.800 0.069 0.000 1.199 86 D HN -0.170 nan 8.370 nan 0.000 0.436 87 V N 2.860 122.857 119.914 0.139 0.000 2.483 87 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 87 V C 0.351 176.548 176.094 0.171 0.000 1.035 87 V CA -0.675 61.685 62.300 0.099 0.000 0.896 87 V CB 1.585 33.447 31.823 0.065 0.000 0.986 87 V HN 0.331 nan 8.190 nan 0.000 0.447 88 I N 3.744 124.372 120.570 0.096 0.000 2.433 88 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 88 I C -0.230 175.890 176.117 0.005 0.000 1.001 88 I CA -0.496 60.867 61.300 0.104 0.000 1.119 88 I CB 2.032 40.076 38.000 0.074 0.000 1.289 88 I HN 0.628 nan 8.210 nan 0.000 0.438 89 E N 4.891 125.073 120.200 -0.029 0.000 2.191 89 E HA 0.514 4.864 4.350 -0.000 0.000 0.278 89 E C -1.187 175.151 176.600 -0.437 0.000 0.972 89 E CA -0.621 55.638 56.400 -0.234 0.000 0.804 89 E CB 2.552 32.133 29.700 -0.198 0.000 1.110 89 E HN 0.223 nan 8.360 nan 0.000 0.394 90 V N 3.781 123.306 119.914 -0.647 0.000 2.459 90 V HA 0.396 4.516 4.120 -0.000 0.000 0.295 90 V C -1.025 174.605 176.094 -0.773 0.000 1.029 90 V CA -0.713 61.144 62.300 -0.739 0.000 0.874 90 V CB 0.417 31.773 31.823 -0.779 0.000 0.985 90 V HN 0.584 nan 8.190 nan 0.000 0.438 91 Y N 1.566 121.725 120.300 -0.235 0.000 2.536 91 Y HA 0.532 5.082 4.550 -0.000 0.000 0.347 91 Y C 0.315 176.146 175.900 -0.115 0.000 1.000 91 Y CA -0.953 57.071 58.100 -0.127 0.000 1.051 91 Y CB 1.610 40.019 38.460 -0.084 0.000 1.259 91 Y HN 0.510 nan 8.280 nan 0.000 0.468 92 Q N 1.296 121.155 119.800 0.098 0.000 2.299 92 Q HA 0.139 4.479 4.340 -0.000 0.000 0.246 92 Q C 0.279 176.312 176.000 0.055 0.000 0.935 92 Q CA -0.485 55.349 55.803 0.051 0.000 0.887 92 Q CB 1.073 29.838 28.738 0.045 0.000 1.223 92 Q HN 0.659 nan 8.270 nan 0.000 0.439 93 E N 0.637 120.861 120.200 0.040 0.000 2.385 93 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 93 E C -0.075 176.541 176.600 0.026 0.000 1.013 93 E CA 0.666 57.086 56.400 0.034 0.000 0.866 93 E CB 0.601 30.323 29.700 0.037 0.000 0.832 93 E HN 0.430 nan 8.360 nan 0.000 0.500 94 Q N -0.526 119.291 119.800 0.028 0.000 2.495 94 Q HA 0.237 4.577 4.340 -0.000 0.000 0.287 94 Q C -0.174 175.840 176.000 0.023 0.000 1.078 94 Q CA -0.437 55.380 55.803 0.022 0.000 0.793 94 Q CB 1.465 30.216 28.738 0.021 0.000 1.459 94 Q HN -0.076 nan 8.270 nan 0.000 0.422 95 T N -0.265 114.301 114.554 0.019 0.000 2.791 95 T HA 0.260 4.610 4.350 -0.000 0.000 0.323 95 T C 0.660 175.371 174.700 0.020 0.000 1.082 95 T CA 0.576 62.688 62.100 0.018 0.000 1.084 95 T CB 0.149 69.026 68.868 0.014 0.000 0.992 95 T HN 0.647 nan 8.240 nan 0.000 0.547 96 G N 1.557 110.368 108.800 0.020 0.000 2.614 96 G HA2 0.353 4.313 3.960 -0.000 0.000 0.229 96 G HA3 0.353 4.313 3.960 -0.000 0.000 0.229 96 G C 0.651 175.560 174.900 0.016 0.000 1.232 96 G CA -0.170 44.941 45.100 0.018 0.000 0.857 96 G HN 0.997 nan 8.290 nan 0.000 0.560 97 G N 0.000 108.809 108.800 0.015 0.000 5.446 97 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 97 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 97 G CA 0.000 45.108 45.100 0.014 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925