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 2zkr_1_x DATA FIRST_RESID 22 DATA SEQUENCE TREYTINIHK RIHGVGFKKR APRALKEIRK FAMKEMGTPD VRIDTRLNKA DATA SEQUENCE VWAKGIRNVP YRIRVRLSRK RNEDEDSPNK 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.728 174.700 0.047 0.000 1.109 22 T CA 0.000 62.133 62.100 0.054 0.000 1.349 22 T CB 0.000 68.888 68.868 0.034 0.000 0.612 23 R N 1.139 121.678 120.500 0.064 0.000 2.781 23 R HA 0.572 4.912 4.340 0.000 0.000 0.269 23 R C -1.164 175.106 176.300 -0.050 0.000 1.025 23 R CA -1.027 55.058 56.100 -0.025 0.000 0.914 23 R CB 2.209 32.455 30.300 -0.090 0.000 1.236 23 R HN 0.792 nan 8.270 nan 0.000 0.465 24 E N 1.307 121.401 120.200 -0.177 0.000 2.200 24 E HA 0.239 4.589 4.350 0.000 0.000 0.283 24 E C -1.421 174.944 176.600 -0.392 0.000 1.015 24 E CA -0.237 56.066 56.400 -0.161 0.000 0.819 24 E CB 0.714 30.345 29.700 -0.116 0.000 1.081 24 E HN 0.312 nan 8.360 nan 0.000 0.397 25 Y N 1.491 121.806 120.300 0.025 0.000 2.485 25 Y HA 0.256 4.806 4.550 -0.000 0.000 0.345 25 Y C 0.090 175.994 175.900 0.006 0.000 0.998 25 Y CA -0.793 57.322 58.100 0.025 0.000 1.059 25 Y CB 2.373 40.862 38.460 0.049 0.000 1.234 25 Y HN 0.332 nan 8.280 nan 0.000 0.461 26 T N 4.789 119.426 114.554 0.138 0.000 2.728 26 T HA 0.417 4.767 4.350 0.000 0.000 0.296 26 T C -0.416 174.306 174.700 0.036 0.000 0.940 26 T CA -0.292 61.848 62.100 0.067 0.000 1.013 26 T CB -0.290 68.601 68.868 0.039 0.000 0.912 26 T HN 0.194 nan 8.240 nan 0.000 0.484 27 I N 4.159 124.725 120.570 -0.007 0.000 2.331 27 I HA 0.233 4.403 4.170 0.000 0.000 0.292 27 I C 0.648 176.690 176.117 -0.126 0.000 0.998 27 I CA -0.659 60.586 61.300 -0.090 0.000 1.267 27 I CB 0.736 38.692 38.000 -0.074 0.000 1.386 27 I HN 0.432 nan 8.210 nan 0.000 0.476 28 N N 6.189 124.787 118.700 -0.171 0.000 2.420 28 N HA 0.103 4.843 4.740 0.000 0.000 0.262 28 N C 0.696 176.081 175.510 -0.207 0.000 1.144 28 N CA -0.055 52.892 53.050 -0.171 0.000 0.952 28 N CB 0.799 39.234 38.487 -0.087 0.000 1.081 28 N HN 0.413 nan 8.380 nan 0.000 0.480 29 I N 3.641 123.998 120.570 -0.355 0.000 3.111 29 I HA -0.145 4.025 4.170 0.000 0.000 0.272 29 I C 1.839 177.689 176.117 -0.445 0.000 1.268 29 I CA 0.518 61.595 61.300 -0.371 0.000 1.467 29 I CB -1.491 36.295 38.000 -0.356 0.000 1.087 29 I HN 0.711 nan 8.210 nan 0.000 0.467 30 H N 1.483 120.235 119.070 -0.530 0.000 2.362 30 H HA -0.272 4.284 4.556 0.000 0.000 0.294 30 H C 2.120 177.364 175.328 -0.140 0.000 1.113 30 H CA 2.315 58.161 56.048 -0.337 0.000 1.253 30 H CB -0.604 29.063 29.762 -0.158 0.000 1.363 30 H HN 0.215 nan 8.280 nan 0.000 0.494 31 K N 0.794 120.519 120.400 -1.125 0.000 2.280 31 K HA -0.155 4.165 4.320 0.000 0.000 0.202 31 K C 2.357 178.790 176.600 -0.279 0.000 1.047 31 K CA 1.465 57.402 56.287 -0.583 0.000 0.942 31 K CB 0.021 32.207 32.500 -0.523 0.000 0.739 31 K HN 0.674 nan 8.250 nan 0.000 0.457 32 R N 0.199 120.537 120.500 -0.270 0.000 2.052 32 R HA -0.028 4.312 4.340 0.000 0.000 0.226 32 R C 2.200 178.424 176.300 -0.126 0.000 1.145 32 R CA 0.825 56.820 56.100 -0.176 0.000 0.952 32 R CB -1.001 29.192 30.300 -0.179 0.000 0.847 32 R HN 0.030 nan 8.270 nan 0.000 0.431 33 I N 1.898 122.367 120.570 -0.170 0.000 2.113 33 I HA -0.263 3.907 4.170 0.000 0.000 0.242 33 I C 0.171 176.221 176.117 -0.110 0.000 1.057 33 I CA 1.941 63.130 61.300 -0.185 0.000 1.314 33 I CB -0.640 37.215 38.000 -0.242 0.000 1.022 33 I HN 0.314 nan 8.210 nan 0.000 0.408 34 H N -1.156 117.940 119.070 0.044 0.000 2.459 34 H HA 0.466 5.022 4.556 0.000 0.000 0.332 34 H C 0.816 176.175 175.328 0.052 0.000 1.094 34 H CA -0.029 56.063 56.048 0.074 0.000 1.224 34 H CB 1.193 31.024 29.762 0.116 0.000 1.449 34 H HN 0.368 nan 8.280 nan 0.000 0.484 35 G N 2.231 111.166 108.800 0.224 0.000 2.148 35 G HA2 -0.230 3.730 3.960 0.000 0.000 0.203 35 G HA3 -0.230 3.730 3.960 0.000 0.000 0.203 35 G C -0.377 174.550 174.900 0.045 0.000 0.993 35 G CA -0.173 44.991 45.100 0.106 0.000 0.661 35 G HN 0.510 nan 8.290 nan 0.000 0.518 36 V N 0.808 120.756 119.914 0.057 0.000 2.435 36 V HA 0.750 4.870 4.120 0.000 0.000 0.290 36 V C 1.166 177.303 176.094 0.072 0.000 1.030 36 V CA 0.393 62.716 62.300 0.038 0.000 0.881 36 V CB 1.234 33.052 31.823 -0.009 0.000 0.983 36 V HN 1.943 nan 8.190 nan 0.000 0.445 37 G N 4.553 113.399 108.800 0.076 0.000 2.515 37 G HA2 -0.166 3.794 3.960 0.000 0.000 0.208 37 G HA3 -0.166 3.794 3.960 0.000 0.000 0.208 37 G C -0.202 174.799 174.900 0.169 0.000 0.737 37 G CA 0.431 45.588 45.100 0.096 0.000 0.987 37 G HN 2.021 nan 8.290 nan 0.000 0.307 38 F N 0.099 120.049 119.950 -0.001 0.000 2.310 38 F HA -0.236 4.291 4.527 -0.000 0.000 0.483 38 F C 1.428 177.230 175.800 0.002 0.000 1.229 38 F CA 0.968 58.968 58.000 -0.001 0.000 1.544 38 F CB -1.099 37.895 39.000 -0.010 0.000 2.399 38 F HN 0.629 nan 8.300 nan 0.000 0.745 39 K N 2.377 122.832 120.400 0.092 0.000 1.973 39 K HA -0.074 4.246 4.320 0.000 0.000 0.210 39 K C 1.012 177.618 176.600 0.010 0.000 1.045 39 K CA 1.894 58.211 56.287 0.049 0.000 0.937 39 K CB -0.051 32.472 32.500 0.038 0.000 0.721 39 K HN 0.526 nan 8.250 nan 0.000 0.438 40 K N 0.396 120.783 120.400 -0.022 0.000 2.478 40 K HA 0.181 4.501 4.320 0.000 0.000 0.205 40 K C 1.255 177.828 176.600 -0.046 0.000 1.033 40 K CA -0.170 56.100 56.287 -0.029 0.000 1.091 40 K CB 0.768 33.255 32.500 -0.021 0.000 0.844 40 K HN 0.045 nan 8.250 nan 0.000 0.507 41 R N 1.297 121.763 120.500 -0.057 0.000 2.143 41 R HA -0.252 4.088 4.340 0.000 0.000 0.239 41 R C 2.194 178.446 176.300 -0.080 0.000 1.126 41 R CA 1.980 58.038 56.100 -0.070 0.000 0.927 41 R CB -0.840 29.418 30.300 -0.069 0.000 0.860 41 R HN 0.223 nan 8.270 nan 0.000 0.433 42 A N 1.562 124.335 122.820 -0.078 0.000 1.900 42 A HA -0.278 4.042 4.320 0.000 0.000 0.250 42 A C -0.233 177.297 177.584 -0.090 0.000 2.132 42 A CA 2.620 54.600 52.037 -0.096 0.000 0.861 42 A CB -2.234 16.703 19.000 -0.105 0.000 0.830 42 A HN 0.282 nan 8.150 nan 0.000 0.499 43 P HA -0.230 nan 4.420 nan 0.000 0.218 43 P C 1.850 179.122 177.300 -0.046 0.000 1.154 43 P CA 1.781 64.855 63.100 -0.045 0.000 0.872 43 P CB -0.245 31.440 31.700 -0.025 0.000 0.790 44 R N -0.107 120.361 120.500 -0.054 0.000 2.083 44 R HA -0.150 4.190 4.340 0.000 0.000 0.237 44 R C 2.071 178.326 176.300 -0.074 0.000 1.137 44 R CA 2.187 58.252 56.100 -0.057 0.000 0.951 44 R CB -1.305 28.959 30.300 -0.060 0.000 0.851 44 R HN 0.110 nan 8.270 nan 0.000 0.434 45 A N 1.515 124.270 122.820 -0.108 0.000 1.873 45 A HA -0.199 4.121 4.320 0.000 0.000 0.218 45 A C 2.430 179.954 177.584 -0.100 0.000 1.193 45 A CA 1.604 53.556 52.037 -0.143 0.000 0.629 45 A CB -0.921 17.960 19.000 -0.198 0.000 0.826 45 A HN 0.437 nan 8.150 nan 0.000 0.447 46 L N -0.634 120.540 121.223 -0.082 0.000 2.051 46 L HA -0.311 4.029 4.340 0.000 0.000 0.214 46 L C 2.521 179.377 176.870 -0.024 0.000 1.076 46 L CA 2.355 57.166 54.840 -0.049 0.000 0.758 46 L CB -0.350 41.687 42.059 -0.037 0.000 0.890 46 L HN 0.455 nan 8.230 nan 0.000 0.433 47 K N -0.296 120.090 120.400 -0.024 0.000 1.978 47 K HA -0.279 4.041 4.320 0.000 0.000 0.214 47 K C 1.980 178.579 176.600 -0.002 0.000 1.049 47 K CA 1.990 58.270 56.287 -0.011 0.000 0.939 47 K CB -0.382 32.110 32.500 -0.013 0.000 0.721 47 K HN 0.334 nan 8.250 nan 0.000 0.441 48 E N 1.135 121.327 120.200 -0.012 0.000 2.070 48 E HA -0.244 4.106 4.350 0.000 0.000 0.197 48 E C 2.064 178.700 176.600 0.059 0.000 1.004 48 E CA 1.292 57.701 56.400 0.015 0.000 0.805 48 E CB -0.125 29.567 29.700 -0.014 0.000 0.744 48 E HN 0.294 nan 8.360 nan 0.000 0.451 49 I N 0.684 121.263 120.570 0.015 0.000 2.113 49 I HA -0.376 3.794 4.170 0.000 0.000 0.242 49 I C 2.764 178.934 176.117 0.089 0.000 1.064 49 I CA 1.606 62.925 61.300 0.032 0.000 1.320 49 I CB -0.156 37.823 38.000 -0.035 0.000 1.028 49 I HN 0.138 nan 8.210 nan 0.000 0.406 50 R N 0.614 121.143 120.500 0.050 0.000 2.083 50 R HA -0.207 4.133 4.340 0.000 0.000 0.237 50 R C 2.323 178.651 176.300 0.047 0.000 1.137 50 R CA 1.537 57.664 56.100 0.045 0.000 0.951 50 R CB -0.070 30.244 30.300 0.024 0.000 0.851 50 R HN 0.270 nan 8.270 nan 0.000 0.434 51 K N 0.344 120.771 120.400 0.045 0.000 2.009 51 K HA -0.204 4.116 4.320 0.000 0.000 0.210 51 K C 1.903 178.513 176.600 0.016 0.000 1.049 51 K CA 1.428 57.730 56.287 0.025 0.000 0.929 51 K CB -1.008 31.507 32.500 0.024 0.000 0.714 51 K HN 0.189 nan 8.250 nan 0.000 0.440 52 F N 1.810 121.737 119.950 -0.038 0.000 2.043 52 F HA -0.315 4.212 4.527 -0.000 0.000 0.297 52 F C 2.314 178.073 175.800 -0.068 0.000 1.118 52 F CA 2.096 60.068 58.000 -0.047 0.000 1.202 52 F CB -0.665 38.309 39.000 -0.042 0.000 0.965 52 F HN 0.083 nan 8.300 nan 0.000 0.482 53 A N 0.802 123.734 122.820 0.186 0.000 1.865 53 A HA -0.272 4.048 4.320 0.000 0.000 0.217 53 A C 2.390 179.936 177.584 -0.064 0.000 1.191 53 A CA 2.073 54.147 52.037 0.061 0.000 0.623 53 A CB -1.172 17.887 19.000 0.097 0.000 0.826 53 A HN 0.662 nan 8.150 nan 0.000 0.444 54 M N 0.570 120.145 119.600 -0.041 0.000 2.226 54 M HA -0.354 4.126 4.480 0.000 0.000 0.257 54 M C 2.237 178.476 176.300 -0.102 0.000 1.070 54 M CA 3.073 58.339 55.300 -0.057 0.000 1.087 54 M CB -0.419 32.160 32.600 -0.035 0.000 1.278 54 M HN 0.570 nan 8.290 nan 0.000 0.426 55 K N -0.766 119.544 120.400 -0.150 0.000 2.009 55 K HA -0.184 4.136 4.320 0.000 0.000 0.210 55 K C 1.668 178.136 176.600 -0.220 0.000 1.049 55 K CA 1.768 57.947 56.287 -0.181 0.000 0.929 55 K CB -0.758 31.619 32.500 -0.204 0.000 0.714 55 K HN 0.409 nan 8.250 nan 0.000 0.440 56 E N 0.730 120.727 120.200 -0.338 0.000 2.072 56 E HA -0.112 4.238 4.350 0.000 0.000 0.191 56 E C 1.982 178.467 176.600 -0.191 0.000 0.985 56 E CA 1.320 57.530 56.400 -0.316 0.000 0.801 56 E CB -0.214 29.191 29.700 -0.492 0.000 0.750 56 E HN 0.372 nan 8.360 nan 0.000 0.452 57 M N -0.634 118.872 119.600 -0.157 0.000 2.476 57 M HA 0.075 4.555 4.480 0.000 0.000 0.262 57 M C 1.100 177.363 176.300 -0.060 0.000 1.079 57 M CA 0.855 56.103 55.300 -0.087 0.000 1.104 57 M CB -0.272 32.293 32.600 -0.058 0.000 1.409 57 M HN 0.183 nan 8.290 nan 0.000 0.467 58 G N 1.614 110.370 108.800 -0.073 0.000 2.338 58 G HA2 -0.209 3.751 3.960 0.000 0.000 0.296 58 G HA3 -0.209 3.751 3.960 0.000 0.000 0.296 58 G C 0.090 174.968 174.900 -0.036 0.000 1.040 58 G CA 0.542 45.610 45.100 -0.053 0.000 1.004 58 G HN 0.678 nan 8.290 nan 0.000 0.509 59 T N -1.702 112.830 114.554 -0.036 0.000 3.143 59 T HA 0.671 5.021 4.350 0.000 0.000 0.312 59 T C -2.485 172.203 174.700 -0.020 0.000 0.986 59 T CA -1.400 60.686 62.100 -0.022 0.000 1.024 59 T CB 3.511 72.371 68.868 -0.012 0.000 1.030 59 T HN 0.144 nan 8.240 nan 0.000 0.448 60 P HA 0.202 nan 4.420 nan 0.000 0.266 60 P C 0.163 177.460 177.300 -0.006 0.000 1.195 60 P CA 0.544 63.637 63.100 -0.013 0.000 0.768 60 P CB 0.365 32.059 31.700 -0.011 0.000 0.838 61 D N -0.910 119.489 120.400 -0.002 0.000 3.565 61 D HA -0.228 4.412 4.640 0.000 0.000 0.257 61 D C -0.285 176.019 176.300 0.007 0.000 1.938 61 D CA 0.822 54.825 54.000 0.004 0.000 1.130 61 D CB -0.699 40.104 40.800 0.005 0.000 0.859 61 D HN 0.428 nan 8.370 nan 0.000 1.039 62 V N -0.320 119.601 119.914 0.012 0.000 2.989 62 V HA 0.262 4.382 4.120 0.000 0.000 0.259 62 V C -1.369 174.736 176.094 0.018 0.000 1.813 62 V CA -0.541 61.769 62.300 0.016 0.000 0.939 62 V CB 1.916 33.752 31.823 0.022 0.000 1.361 62 V HN 0.627 nan 8.190 nan 0.000 0.454 63 R N 4.605 125.116 120.500 0.019 0.000 2.408 63 R HA 0.479 4.819 4.340 0.000 0.000 0.308 63 R C -0.132 176.182 176.300 0.024 0.000 1.210 63 R CA -0.426 55.686 56.100 0.019 0.000 1.115 63 R CB 0.512 30.821 30.300 0.015 0.000 1.127 63 R HN 0.721 nan 8.270 nan 0.000 0.523 64 I N 5.331 125.917 120.570 0.028 0.000 2.581 64 I HA -0.085 4.085 4.170 0.000 0.000 0.285 64 I C 0.291 176.426 176.117 0.030 0.000 1.129 64 I CA -0.116 61.204 61.300 0.034 0.000 1.397 64 I CB 0.204 38.229 38.000 0.042 0.000 1.399 64 I HN 0.683 nan 8.210 nan 0.000 0.537 65 D N 4.344 124.762 120.400 0.029 0.000 2.362 65 D HA -0.112 4.528 4.640 0.000 0.000 0.238 65 D C 0.938 177.254 176.300 0.027 0.000 1.212 65 D CA -0.019 53.995 54.000 0.024 0.000 0.902 65 D CB 0.958 41.772 40.800 0.023 0.000 1.180 65 D HN 0.571 nan 8.370 nan 0.000 0.445 66 T N -0.167 114.397 114.554 0.018 0.000 2.759 66 T HA -0.232 4.119 4.350 0.000 0.000 0.269 66 T C 1.850 176.568 174.700 0.031 0.000 1.042 66 T CA 1.839 63.948 62.100 0.015 0.000 1.140 66 T CB -0.291 68.576 68.868 -0.001 0.000 0.864 66 T HN 0.496 nan 8.240 nan 0.000 0.455 67 R N -0.035 120.483 120.500 0.030 0.000 2.096 67 R HA -0.070 4.270 4.340 0.000 0.000 0.240 67 R C 2.482 178.812 176.300 0.051 0.000 1.139 67 R CA 1.650 57.772 56.100 0.036 0.000 0.952 67 R CB -0.464 29.853 30.300 0.028 0.000 0.854 67 R HN 0.442 nan 8.270 nan 0.000 0.436 68 L N 0.465 121.720 121.223 0.052 0.000 2.012 68 L HA -0.248 4.092 4.340 0.000 0.000 0.210 68 L C 2.355 179.285 176.870 0.100 0.000 1.073 68 L CA 1.655 56.532 54.840 0.062 0.000 0.748 68 L CB -0.777 41.314 42.059 0.054 0.000 0.891 68 L HN 0.320 nan 8.230 nan 0.000 0.431 69 N N 0.596 119.368 118.700 0.120 0.000 2.018 69 N HA -0.262 4.478 4.740 0.000 0.000 0.196 69 N C 1.760 177.430 175.510 0.267 0.000 1.043 69 N CA 1.708 54.886 53.050 0.213 0.000 0.856 69 N CB -0.084 38.472 38.487 0.115 0.000 1.042 69 N HN 0.027 nan 8.380 nan 0.000 0.423 70 K N 0.134 120.619 120.400 0.143 0.000 2.059 70 K HA -0.084 4.236 4.320 0.000 0.000 0.212 70 K C 1.827 178.515 176.600 0.148 0.000 1.050 70 K CA 1.615 57.981 56.287 0.132 0.000 0.927 70 K CB -0.775 31.765 32.500 0.067 0.000 0.714 70 K HN 0.301 nan 8.250 nan 0.000 0.447 71 A N 0.135 123.019 122.820 0.107 0.000 1.858 71 A HA -0.158 4.162 4.320 0.000 0.000 0.216 71 A C 2.313 179.933 177.584 0.059 0.000 1.190 71 A CA 2.235 54.316 52.037 0.073 0.000 0.617 71 A CB -1.196 17.834 19.000 0.050 0.000 0.827 71 A HN 0.282 nan 8.150 nan 0.000 0.443 72 V N -4.306 115.644 119.914 0.059 0.000 2.407 72 V HA -0.223 3.897 4.120 0.000 0.000 0.248 72 V C 2.123 178.153 176.094 -0.106 0.000 1.055 72 V CA 1.822 64.097 62.300 -0.041 0.000 1.049 72 V CB -1.236 30.543 31.823 -0.074 0.000 0.662 72 V HN 0.651 nan 8.190 nan 0.000 0.455 73 W N 0.385 121.682 121.300 -0.005 0.000 2.770 73 W HA 0.475 5.135 4.660 0.000 0.000 0.256 73 W C 2.695 179.214 176.519 0.001 0.000 1.291 73 W CA 0.972 58.316 57.345 -0.002 0.000 1.396 73 W CB -0.273 29.186 29.460 -0.002 0.000 1.114 73 W HN 0.313 nan 8.180 nan 0.000 0.637 74 A N 1.142 124.070 122.820 0.179 0.000 1.903 74 A HA -0.295 4.025 4.320 0.000 0.000 0.219 74 A C 1.785 179.420 177.584 0.086 0.000 1.191 74 A CA 2.111 54.218 52.037 0.117 0.000 0.638 74 A CB -0.637 18.409 19.000 0.076 0.000 0.823 74 A HN 0.352 nan 8.150 nan 0.000 0.451 75 K N -0.968 119.463 120.400 0.050 0.000 2.487 75 K HA 0.351 4.671 4.320 0.000 0.000 0.192 75 K C 0.904 177.522 176.600 0.031 0.000 1.027 75 K CA 0.365 56.669 56.287 0.029 0.000 1.054 75 K CB -0.196 32.305 32.500 0.002 0.000 0.824 75 K HN 0.773 nan 8.250 nan 0.000 0.510 76 G N 1.297 110.134 108.800 0.063 0.000 2.549 76 G HA2 -0.247 3.713 3.960 0.000 0.000 0.404 76 G HA3 -0.247 3.713 3.960 0.000 0.000 0.404 76 G C 0.599 175.450 174.900 -0.081 0.000 1.292 76 G CA -0.343 44.806 45.100 0.081 0.000 0.935 76 G HN 0.176 nan 8.290 nan 0.000 0.512 77 I N -1.607 118.900 120.570 -0.105 0.000 2.163 77 I HA -0.065 4.105 4.170 0.000 0.000 0.243 77 I C 2.589 178.543 176.117 -0.273 0.000 1.085 77 I CA 2.046 63.140 61.300 -0.344 0.000 1.347 77 I CB -0.397 37.537 38.000 -0.111 0.000 1.044 77 I HN 0.509 nan 8.210 nan 0.000 0.408 78 R N 1.031 121.453 120.500 -0.130 0.000 2.062 78 R HA 0.084 4.424 4.340 0.000 0.000 0.229 78 R C 0.347 176.595 176.300 -0.088 0.000 1.128 78 R CA 0.781 56.831 56.100 -0.083 0.000 0.960 78 R CB -0.261 30.021 30.300 -0.029 0.000 0.855 78 R HN 0.438 nan 8.270 nan 0.000 0.432 79 N N 1.278 119.930 118.700 -0.080 0.000 2.419 79 N HA 0.135 4.875 4.740 0.000 0.000 0.264 79 N C -0.745 174.708 175.510 -0.094 0.000 1.031 79 N CA -0.043 52.971 53.050 -0.061 0.000 0.951 79 N CB 1.997 40.468 38.487 -0.026 0.000 1.101 79 N HN -0.052 nan 8.380 nan 0.000 0.488 80 V N 0.421 120.280 119.914 -0.092 0.000 2.656 80 V HA 0.637 4.757 4.120 0.000 0.000 0.307 80 V C -2.475 173.577 176.094 -0.069 0.000 1.051 80 V CA -2.289 59.943 62.300 -0.113 0.000 0.893 80 V CB 2.021 33.750 31.823 -0.156 0.000 0.999 80 V HN 0.416 nan 8.190 nan 0.000 0.426 81 P HA 0.067 nan 4.420 nan 0.000 0.267 81 P C 0.051 177.335 177.300 -0.027 0.000 1.209 81 P CA 0.227 63.318 63.100 -0.014 0.000 0.763 81 P CB 0.514 32.207 31.700 -0.010 0.000 0.816 82 Y N 4.239 124.504 120.300 -0.057 0.000 2.384 82 Y HA -0.189 4.361 4.550 0.000 0.000 0.289 82 Y C 1.306 177.185 175.900 -0.036 0.000 1.152 82 Y CA 1.301 59.367 58.100 -0.056 0.000 1.258 82 Y CB 0.208 38.638 38.460 -0.050 0.000 0.979 82 Y HN 0.350 nan 8.280 nan 0.000 0.549 83 R N -0.142 120.338 120.500 -0.033 0.000 2.781 83 R HA 0.434 4.774 4.340 0.000 0.000 0.269 83 R C -2.101 174.183 176.300 -0.027 0.000 1.025 83 R CA -0.828 55.239 56.100 -0.054 0.000 0.914 83 R CB 0.992 31.315 30.300 0.038 0.000 1.236 83 R HN 0.049 nan 8.270 nan 0.000 0.465 84 I N 1.718 122.272 120.570 -0.025 0.000 2.571 84 I HA 0.350 4.520 4.170 0.000 0.000 0.286 84 I C -0.691 175.433 176.117 0.012 0.000 1.134 84 I CA -0.686 60.611 61.300 -0.005 0.000 1.052 84 I CB 1.959 39.950 38.000 -0.014 0.000 1.237 84 I HN 0.629 nan 8.210 nan 0.000 0.435 85 R N 5.979 126.491 120.500 0.019 0.000 2.291 85 R HA 0.410 4.750 4.340 0.000 0.000 0.333 85 R C -0.673 175.645 176.300 0.031 0.000 1.082 85 R CA -0.299 55.815 56.100 0.024 0.000 0.948 85 R CB 0.725 31.033 30.300 0.013 0.000 1.009 85 R HN 0.311 nan 8.270 nan 0.000 0.460 86 V N 4.088 124.032 119.914 0.050 0.000 2.483 86 V HA 0.298 4.418 4.120 0.000 0.000 0.295 86 V C 0.471 176.602 176.094 0.062 0.000 1.035 86 V CA -0.840 61.495 62.300 0.059 0.000 0.896 86 V CB 1.657 33.526 31.823 0.076 0.000 0.986 86 V HN 0.647 nan 8.190 nan 0.000 0.447 87 R N 3.833 124.360 120.500 0.045 0.000 2.234 87 R HA 0.586 4.926 4.340 0.000 0.000 0.324 87 R C -1.591 174.747 176.300 0.064 0.000 1.054 87 R CA -0.526 55.600 56.100 0.043 0.000 0.912 87 R CB 0.578 30.892 30.300 0.022 0.000 1.030 87 R HN 0.576 nan 8.270 nan 0.000 0.455 88 L N 3.400 124.677 121.223 0.090 0.000 2.322 88 L HA 0.380 4.720 4.340 0.000 0.000 0.281 88 L C -0.336 176.580 176.870 0.077 0.000 1.014 88 L CA -0.285 54.612 54.840 0.095 0.000 0.815 88 L CB 2.079 44.223 42.059 0.143 0.000 1.247 88 L HN 0.671 nan 8.230 nan 0.000 0.421 89 S N 2.420 118.153 115.700 0.056 0.000 2.449 89 S HA 0.735 5.205 4.470 0.000 0.000 0.310 89 S C -0.350 174.274 174.600 0.040 0.000 1.096 89 S CA -1.034 57.192 58.200 0.045 0.000 1.095 89 S CB 1.258 64.477 63.200 0.032 0.000 1.007 89 S HN 0.537 nan 8.310 nan 0.000 0.474 90 R N 2.045 122.568 120.500 0.039 0.000 2.428 90 R HA 0.723 5.063 4.340 0.000 0.000 0.294 90 R C -0.178 176.135 176.300 0.022 0.000 1.000 90 R CA -0.708 55.410 56.100 0.029 0.000 0.960 90 R CB 1.272 31.590 30.300 0.030 0.000 1.076 90 R HN 0.936 nan 8.270 nan 0.000 0.475 91 K N 0.413 120.822 120.400 0.016 0.000 2.886 91 K HA 0.412 4.732 4.320 0.000 0.000 0.291 91 K C -1.404 175.201 176.600 0.009 0.000 1.057 91 K CA -1.226 55.068 56.287 0.012 0.000 0.797 91 K CB 1.229 33.736 32.500 0.012 0.000 1.490 91 K HN 0.564 nan 8.250 nan 0.000 0.365 92 R N 0.394 120.898 120.500 0.007 0.000 0.913 92 R HA -0.182 4.159 4.340 0.000 0.000 0.433 92 R C 0.056 176.358 176.300 0.003 0.000 1.364 92 R CA 0.833 56.936 56.100 0.005 0.000 1.039 92 R CB -0.685 29.618 30.300 0.005 0.000 3.164 92 R HN 1.107 nan 8.270 nan 0.000 0.522 93 N N 2.446 121.147 118.700 0.002 0.000 2.021 93 N HA -0.311 4.429 4.740 0.000 0.000 0.198 93 N C 1.310 176.820 175.510 0.000 0.000 1.041 93 N CA 2.071 55.121 53.050 0.001 0.000 0.862 93 N CB -0.393 38.095 38.487 0.001 0.000 1.048 93 N HN 0.716 nan 8.380 nan 0.000 0.427 94 E N 0.260 120.460 120.200 0.000 0.000 2.147 94 E HA -0.249 4.101 4.350 0.000 0.000 0.199 94 E C -0.627 175.972 176.600 -0.001 0.000 1.005 94 E CA 1.373 57.773 56.400 -0.001 0.000 0.810 94 E CB -0.334 29.366 29.700 0.000 0.000 0.736 94 E HN 0.398 nan 8.360 nan 0.000 0.460 95 D N 1.476 121.876 120.400 0.000 0.000 4.535 95 D HA -0.098 4.542 4.640 0.000 0.000 0.236 95 D C -0.813 175.488 176.300 0.002 0.000 1.142 95 D CA 0.540 54.540 54.000 0.001 0.000 1.102 95 D CB -0.532 40.266 40.800 -0.003 0.000 0.703 95 D HN 0.239 nan 8.370 nan 0.000 0.331 96 E N 1.091 121.294 120.200 0.005 0.000 2.249 96 E HA 0.571 4.921 4.350 0.000 0.000 0.263 96 E C -0.509 176.098 176.600 0.012 0.000 0.950 96 E CA -0.572 55.833 56.400 0.008 0.000 0.827 96 E CB 2.040 31.745 29.700 0.008 0.000 1.220 96 E HN 0.369 nan 8.360 nan 0.000 0.411 97 D N -0.840 119.569 120.400 0.015 0.000 2.646 97 D HA 0.294 4.934 4.640 0.000 0.000 0.245 97 D C -1.398 174.917 176.300 0.025 0.000 1.099 97 D CA -0.390 53.624 54.000 0.023 0.000 0.849 97 D CB 1.193 42.008 40.800 0.025 0.000 1.448 97 D HN 0.052 nan 8.370 nan 0.000 0.489 98 S N 4.342 120.059 115.700 0.029 0.000 2.426 98 S HA 0.406 4.876 4.470 0.000 0.000 0.236 98 S C -2.543 172.077 174.600 0.035 0.000 1.368 98 S CA -1.034 57.183 58.200 0.028 0.000 1.154 98 S CB 1.097 64.310 63.200 0.022 0.000 1.037 98 S HN 0.404 nan 8.310 nan 0.000 0.481 99 P HA 0.332 nan 4.420 nan 0.000 0.278 99 P C -0.979 176.344 177.300 0.038 0.000 1.238 99 P CA -0.573 62.554 63.100 0.045 0.000 0.794 99 P CB 0.744 32.475 31.700 0.051 0.000 0.955 100 N N 0.583 119.305 118.700 0.038 0.000 2.405 100 N HA 0.334 5.074 4.740 0.000 0.000 0.285 100 N C -0.783 174.746 175.510 0.033 0.000 1.262 100 N CA -0.907 52.162 53.050 0.032 0.000 0.773 100 N CB 1.891 40.394 38.487 0.026 0.000 1.490 100 N HN 0.218 nan 8.380 nan 0.000 0.486 101 K N 0.000 120.418 120.400 0.030 0.000 2.780 101 K HA 0.000 4.320 4.320 0.000 0.000 0.191 101 K CA 0.000 56.303 56.287 0.027 0.000 0.838 101 K CB 0.000 32.517 32.500 0.029 0.000 1.064 101 K HN 0.000 nan 8.250 nan 0.000 0.543