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 3cxh_1_F DATA FIRST_RESID 74 DATA SEQUENCE VTDQLEDLRE HFKNTEEGKA LVHHYEEcAE RVKIQQQQPG YADLEHKEDc DATA SEQUENCE VEEFFHLQHY LDTATAPRLF DKLK 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 74 V HA 0.000 nan 4.120 nan 0.000 0.000 74 V C 0.000 176.091 176.094 -0.005 0.000 0.000 74 V CA 0.000 62.296 62.300 -0.007 0.000 0.000 74 V CB 0.000 31.816 31.823 -0.011 0.000 0.000 75 T N 1.202 115.755 114.554 -0.002 0.000 2.934 75 T HA 0.451 4.801 4.350 0.000 0.000 0.283 75 T C -0.172 174.528 174.700 0.001 0.000 1.005 75 T CA -0.233 61.868 62.100 0.002 0.000 1.041 75 T CB 1.357 70.229 68.868 0.007 0.000 1.042 75 T HN 0.972 nan 8.240 nan 0.000 0.505 76 D N 2.377 122.779 120.400 0.003 0.000 2.502 76 D HA 0.020 4.660 4.640 0.000 0.000 0.249 76 D C 1.170 177.475 176.300 0.008 0.000 1.188 76 D CA 0.520 54.522 54.000 0.002 0.000 0.890 76 D CB 0.807 41.612 40.800 0.007 0.000 1.140 76 D HN 0.489 nan 8.370 nan 0.000 0.505 77 Q N 2.508 122.308 119.800 0.000 0.000 2.135 77 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 77 Q C 1.678 177.694 176.000 0.027 0.000 0.981 77 Q CA 0.963 56.770 55.803 0.007 0.000 0.856 77 Q CB -0.209 28.525 28.738 -0.006 0.000 0.902 77 Q HN 0.619 nan 8.270 nan 0.000 0.425 78 L N 0.788 122.028 121.223 0.027 0.000 2.056 78 L HA -0.140 4.200 4.340 0.000 0.000 0.207 78 L C 1.763 178.663 176.870 0.050 0.000 1.078 78 L CA 1.812 56.678 54.840 0.042 0.000 0.749 78 L CB -0.343 41.739 42.059 0.038 0.000 0.901 78 L HN 0.180 nan 8.230 nan 0.000 0.433 79 E N -0.552 119.673 120.200 0.042 0.000 2.118 79 E HA -0.229 4.121 4.350 0.000 0.000 0.195 79 E C 1.703 178.340 176.600 0.061 0.000 0.992 79 E CA 1.338 57.766 56.400 0.048 0.000 0.804 79 E CB -0.067 29.655 29.700 0.037 0.000 0.741 79 E HN 0.562 nan 8.360 nan 0.000 0.458 80 D N 0.620 121.053 120.400 0.056 0.000 2.084 80 D HA -0.141 4.499 4.640 0.000 0.000 0.194 80 D C 2.080 178.443 176.300 0.106 0.000 0.990 80 D CA 0.807 54.845 54.000 0.063 0.000 0.826 80 D CB -0.366 40.456 40.800 0.037 0.000 0.971 80 D HN 0.135 nan 8.370 nan 0.000 0.453 81 L N 0.412 121.706 121.223 0.119 0.000 2.043 81 L HA -0.183 4.157 4.340 0.000 0.000 0.212 81 L C 2.634 179.696 176.870 0.319 0.000 1.075 81 L CA 1.247 56.219 54.840 0.220 0.000 0.752 81 L CB -0.227 41.940 42.059 0.180 0.000 0.891 81 L HN -0.019 nan 8.230 nan 0.000 0.432 82 R N -0.537 120.076 120.500 0.187 0.000 2.081 82 R HA -0.193 4.147 4.340 0.000 0.000 0.235 82 R C 2.250 178.653 176.300 0.173 0.000 1.131 82 R CA 1.280 57.478 56.100 0.163 0.000 0.960 82 R CB -0.158 30.192 30.300 0.083 0.000 0.856 82 R HN 0.195 nan 8.270 nan 0.000 0.436 83 E N -0.113 120.169 120.200 0.137 0.000 2.072 83 E HA -0.207 4.143 4.350 0.000 0.000 0.191 83 E C 1.702 178.355 176.600 0.089 0.000 0.985 83 E CA 1.545 58.005 56.400 0.100 0.000 0.801 83 E CB -0.146 29.600 29.700 0.078 0.000 0.750 83 E HN 0.381 nan 8.360 nan 0.000 0.452 84 H N -1.125 117.948 119.070 0.004 0.000 2.290 84 H HA -0.110 4.446 4.556 0.000 0.000 0.298 84 H C 1.528 176.736 175.328 -0.201 0.000 1.087 84 H CA 2.212 58.179 56.048 -0.135 0.000 1.291 84 H CB -0.476 29.146 29.762 -0.234 0.000 1.369 84 H HN 0.221 nan 8.280 nan 0.000 0.492 85 F N 0.519 120.478 119.950 0.014 0.000 2.502 85 F HA 0.057 4.584 4.527 0.000 0.000 0.298 85 F C 2.261 178.113 175.800 0.087 0.000 1.111 85 F CA 0.695 58.698 58.000 0.005 0.000 1.445 85 F CB -0.011 38.993 39.000 0.008 0.000 1.081 85 F HN 0.118 nan 8.300 nan 0.000 0.558 86 K N -0.086 120.417 120.400 0.172 0.000 2.365 86 K HA -0.048 4.272 4.320 0.000 0.000 0.199 86 K C 1.087 177.720 176.600 0.055 0.000 1.045 86 K CA 0.578 56.948 56.287 0.138 0.000 0.962 86 K CB -0.059 32.500 32.500 0.099 0.000 0.759 86 K HN 0.179 nan 8.250 nan 0.000 0.469 87 N N 0.834 119.513 118.700 -0.035 0.000 2.280 87 N HA -0.031 4.709 4.740 0.000 0.000 0.192 87 N C 0.218 175.657 175.510 -0.119 0.000 1.109 87 N CA 0.348 53.344 53.050 -0.090 0.000 0.855 87 N CB 0.512 38.923 38.487 -0.126 0.000 0.974 87 N HN 0.250 nan 8.380 nan 0.000 0.482 88 T N -1.766 112.737 114.554 -0.085 0.000 2.754 88 T HA 0.181 4.531 4.350 0.000 0.000 0.286 88 T C 1.312 175.985 174.700 -0.045 0.000 0.997 88 T CA -0.375 61.691 62.100 -0.057 0.000 0.982 88 T CB 1.648 70.566 68.868 0.084 0.000 1.027 88 T HN -0.175 nan 8.240 nan 0.000 0.529 89 E N 0.597 120.768 120.200 -0.048 0.000 2.072 89 E HA -0.121 4.229 4.350 0.000 0.000 0.191 89 E C 2.060 178.591 176.600 -0.114 0.000 0.985 89 E CA 1.398 57.756 56.400 -0.069 0.000 0.801 89 E CB -0.270 29.397 29.700 -0.054 0.000 0.750 89 E HN 0.759 nan 8.360 nan 0.000 0.452 90 E N -0.536 119.562 120.200 -0.170 0.000 2.110 90 E HA -0.097 4.253 4.350 0.000 0.000 0.193 90 E C 2.016 178.356 176.600 -0.433 0.000 0.988 90 E CA 1.144 57.326 56.400 -0.363 0.000 0.804 90 E CB -0.613 28.708 29.700 -0.631 0.000 0.745 90 E HN 0.325 nan 8.360 nan 0.000 0.458 91 G N 1.184 109.812 108.800 -0.288 0.000 2.404 91 G HA2 -0.275 3.685 3.960 0.000 0.000 0.215 91 G HA3 -0.275 3.685 3.960 0.000 0.000 0.215 91 G C 1.385 176.273 174.900 -0.020 0.000 1.174 91 G CA 0.694 45.762 45.100 -0.053 0.000 0.780 91 G HN 0.151 nan 8.290 nan 0.000 0.537 92 K N 0.597 120.975 120.400 -0.037 0.000 2.097 92 K HA 0.049 4.369 4.320 0.000 0.000 0.206 92 K C 2.912 179.483 176.600 -0.048 0.000 1.049 92 K CA 0.947 57.220 56.287 -0.024 0.000 0.933 92 K CB -0.192 32.284 32.500 -0.041 0.000 0.717 92 K HN 0.268 nan 8.250 nan 0.000 0.442 93 A N 1.101 123.852 122.820 -0.114 0.000 1.930 93 A HA -0.136 4.184 4.320 0.000 0.000 0.217 93 A C 2.001 179.454 177.584 -0.220 0.000 1.175 93 A CA 1.188 53.098 52.037 -0.212 0.000 0.627 93 A CB -0.341 18.554 19.000 -0.174 0.000 0.815 93 A HN 0.081 nan 8.150 nan 0.000 0.443 94 L N -0.070 121.129 121.223 -0.040 0.000 2.056 94 L HA -0.118 4.222 4.340 0.000 0.000 0.207 94 L C 2.803 179.773 176.870 0.167 0.000 1.078 94 L CA 2.006 56.914 54.840 0.113 0.000 0.749 94 L CB -0.827 41.280 42.059 0.081 0.000 0.901 94 L HN 0.433 nan 8.230 nan 0.000 0.433 95 V N -2.903 117.087 119.914 0.127 0.000 2.548 95 V HA -0.242 3.878 4.120 0.000 0.000 0.249 95 V C 2.508 178.718 176.094 0.194 0.000 1.055 95 V CA 1.715 64.127 62.300 0.187 0.000 1.065 95 V CB -0.986 30.925 31.823 0.145 0.000 0.681 95 V HN 0.584 nan 8.190 nan 0.000 0.462 96 H N 0.054 119.127 119.070 0.004 0.000 2.321 96 H HA -0.201 4.355 4.556 0.000 0.000 0.300 96 H C 2.390 177.728 175.328 0.017 0.000 1.087 96 H CA 2.402 58.423 56.048 -0.044 0.000 1.319 96 H CB -0.304 29.352 29.762 -0.177 0.000 1.379 96 H HN 0.559 nan 8.280 nan 0.000 0.501 97 H N -0.618 118.513 119.070 0.102 0.000 2.387 97 H HA -0.163 4.393 4.556 0.000 0.000 0.299 97 H C 2.175 177.532 175.328 0.049 0.000 1.099 97 H CA 1.535 57.617 56.048 0.057 0.000 1.315 97 H CB -0.840 29.013 29.762 0.152 0.000 1.380 97 H HN 0.492 nan 8.280 nan 0.000 0.513 98 Y N 1.796 122.189 120.300 0.154 0.000 2.130 98 Y HA -0.157 4.393 4.550 0.000 0.000 0.287 98 Y C 2.540 178.472 175.900 0.053 0.000 1.124 98 Y CA 1.719 59.897 58.100 0.130 0.000 1.118 98 Y CB -0.158 38.410 38.460 0.180 0.000 0.994 98 Y HN -0.023 nan 8.280 nan 0.000 0.497 99 E N 0.801 120.966 120.200 -0.058 0.000 2.130 99 E HA -0.245 4.105 4.350 0.000 0.000 0.196 99 E C 2.169 178.624 176.600 -0.241 0.000 0.998 99 E CA 1.677 57.976 56.400 -0.168 0.000 0.806 99 E CB -0.335 29.363 29.700 -0.003 0.000 0.738 99 E HN 0.695 nan 8.360 nan 0.000 0.459 100 E N -0.879 119.164 120.200 -0.261 0.000 2.110 100 E HA -0.196 4.154 4.350 0.000 0.000 0.193 100 E C 2.047 178.541 176.600 -0.175 0.000 0.988 100 E CA 1.161 57.419 56.400 -0.237 0.000 0.804 100 E CB -0.194 29.339 29.700 -0.279 0.000 0.745 100 E HN 0.401 nan 8.360 nan 0.000 0.458 101 c N 0.093 118.575 118.600 -0.196 0.000 2.466 101 c HA 0.104 4.674 4.570 0.000 0.000 0.278 101 c C 2.856 176.795 174.090 -0.251 0.000 1.288 101 c CA 1.107 57.327 56.329 -0.183 0.000 1.722 101 c CB -0.990 41.432 42.510 -0.148 0.000 2.017 101 c HN 0.555 nan 8.230 nan 0.000 0.488 102 A N 0.130 122.697 122.820 -0.423 0.000 1.978 102 A HA -0.184 4.136 4.320 0.000 0.000 0.220 102 A C 2.036 179.501 177.584 -0.198 0.000 1.170 102 A CA 1.943 53.762 52.037 -0.364 0.000 0.636 102 A CB -0.614 18.104 19.000 -0.470 0.000 0.810 102 A HN 0.805 nan 8.150 nan 0.000 0.448 103 E N -0.932 119.167 120.200 -0.169 0.000 2.046 103 E HA -0.156 4.194 4.350 0.000 0.000 0.190 103 E C 2.299 178.840 176.600 -0.099 0.000 0.982 103 E CA 0.957 57.290 56.400 -0.113 0.000 0.800 103 E CB -0.175 29.469 29.700 -0.094 0.000 0.756 103 E HN 0.608 nan 8.360 nan 0.000 0.449 104 R N 0.880 121.322 120.500 -0.097 0.000 2.105 104 R HA -0.150 4.190 4.340 0.000 0.000 0.239 104 R C 2.148 178.400 176.300 -0.079 0.000 1.135 104 R CA 1.059 57.115 56.100 -0.072 0.000 0.967 104 R CB -0.076 30.189 30.300 -0.058 0.000 0.861 104 R HN 0.023 nan 8.270 nan 0.000 0.442 105 V N 1.892 121.748 119.914 -0.097 0.000 2.323 105 V HA -0.256 3.864 4.120 0.000 0.000 0.244 105 V C 2.314 178.312 176.094 -0.160 0.000 1.041 105 V CA 2.217 64.454 62.300 -0.104 0.000 1.025 105 V CB -0.486 31.284 31.823 -0.088 0.000 0.656 105 V HN 0.520 nan 8.190 nan 0.000 0.451 106 K N 0.572 120.887 120.400 -0.142 0.000 2.147 106 K HA -0.134 4.186 4.320 0.000 0.000 0.205 106 K C 1.965 178.469 176.600 -0.159 0.000 1.049 106 K CA 2.051 58.248 56.287 -0.150 0.000 0.936 106 K CB -0.481 31.956 32.500 -0.104 0.000 0.722 106 K HN 0.413 nan 8.250 nan 0.000 0.446 107 I N 1.319 121.814 120.570 -0.125 0.000 2.439 107 I HA -0.191 3.979 4.170 0.000 0.000 0.251 107 I C 2.535 178.577 176.117 -0.125 0.000 1.139 107 I CA 1.112 62.351 61.300 -0.102 0.000 1.438 107 I CB -0.197 37.763 38.000 -0.068 0.000 1.085 107 I HN 0.315 nan 8.210 nan 0.000 0.427 108 Q N 0.253 119.958 119.800 -0.160 0.000 2.172 108 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 108 Q C 2.096 177.826 176.000 -0.450 0.000 0.964 108 Q CA 1.130 56.832 55.803 -0.168 0.000 0.855 108 Q CB 0.032 28.721 28.738 -0.082 0.000 0.918 108 Q HN 0.580 nan 8.270 nan 0.000 0.444 109 Q N -0.133 119.260 119.800 -0.679 0.000 2.311 109 Q HA -0.119 4.221 4.340 0.000 0.000 0.203 109 Q C 1.704 177.484 176.000 -0.367 0.000 0.954 109 Q CA 0.713 55.959 55.803 -0.928 0.000 0.885 109 Q CB 0.203 28.543 28.738 -0.662 0.000 0.963 109 Q HN 0.423 nan 8.270 nan 0.000 0.471 110 Q N 0.383 120.053 119.800 -0.218 0.000 2.269 110 Q HA -0.021 4.319 4.340 0.000 0.000 0.201 110 Q C 0.166 176.135 176.000 -0.051 0.000 0.946 110 Q CA 0.222 55.963 55.803 -0.103 0.000 0.877 110 Q CB 0.295 28.985 28.738 -0.080 0.000 0.963 110 Q HN 0.413 nan 8.270 nan 0.000 0.472 111 Q N 2.351 122.124 119.800 -0.045 0.000 2.386 111 Q HA 0.030 4.371 4.340 0.000 0.000 0.282 111 Q C -2.169 173.861 176.000 0.050 0.000 1.050 111 Q CA -1.065 54.745 55.803 0.012 0.000 0.918 111 Q CB -0.012 28.747 28.738 0.035 0.000 1.266 111 Q HN 0.110 nan 8.270 nan 0.000 0.423 112 P HA 0.017 nan 4.420 nan 0.000 0.276 112 P C 0.099 177.437 177.300 0.064 0.000 1.243 112 P CA 0.418 63.546 63.100 0.048 0.000 0.768 112 P CB 0.613 32.331 31.700 0.029 0.000 0.856 113 G N 2.828 111.671 108.800 0.071 0.000 2.149 113 G HA2 -0.342 3.618 3.960 0.000 0.000 0.235 113 G HA3 -0.342 3.618 3.960 0.000 0.000 0.235 113 G C 0.400 175.348 174.900 0.080 0.000 1.018 113 G CA 0.288 45.423 45.100 0.058 0.000 0.728 113 G HN 0.595 nan 8.290 nan 0.000 0.508 114 Y N 0.547 120.846 120.300 -0.003 0.000 2.200 114 Y HA 0.127 4.678 4.550 0.000 0.000 0.290 114 Y C 2.748 178.643 175.900 -0.007 0.000 1.137 114 Y CA 2.249 60.347 58.100 -0.003 0.000 1.163 114 Y CB -0.299 38.158 38.460 -0.005 0.000 0.988 114 Y HN 0.522 nan 8.280 nan 0.000 0.518 115 A N -0.047 122.732 122.820 -0.069 0.000 2.042 115 A HA -0.237 4.083 4.320 0.000 0.000 0.222 115 A C 0.548 178.017 177.584 -0.193 0.000 1.167 115 A CA 1.993 53.940 52.037 -0.151 0.000 0.649 115 A CB -0.838 18.150 19.000 -0.019 0.000 0.809 115 A HN 0.618 nan 8.150 nan 0.000 0.457 116 D N -1.127 119.187 120.400 -0.143 0.000 2.514 116 D HA 0.535 5.175 4.640 0.000 0.000 0.267 116 D C 0.393 176.615 176.300 -0.130 0.000 1.165 116 D CA -0.066 53.861 54.000 -0.122 0.000 0.958 116 D CB 0.866 41.626 40.800 -0.067 0.000 0.992 116 D HN 0.253 nan 8.370 nan 0.000 0.506 117 L N 0.436 121.542 121.223 -0.195 0.000 2.713 117 L HA 0.200 4.540 4.340 0.000 0.000 0.223 117 L C 1.480 178.218 176.870 -0.220 0.000 1.040 117 L CA 0.086 54.833 54.840 -0.155 0.000 0.894 117 L CB 0.488 42.448 42.059 -0.165 0.000 1.361 117 L HN 0.287 nan 8.230 nan 0.000 0.490 118 E N -0.145 119.893 120.200 -0.269 0.000 4.584 118 E HA -0.301 4.049 4.350 0.000 0.000 0.282 118 E C 0.237 176.618 176.600 -0.365 0.000 0.747 118 E CA 1.466 57.662 56.400 -0.339 0.000 1.563 118 E CB -0.749 28.691 29.700 -0.433 0.000 1.779 118 E HN 0.541 nan 8.360 nan 0.000 0.408 119 H N 1.044 120.072 119.070 -0.070 0.000 2.533 119 H HA 0.273 4.829 4.556 0.000 0.000 0.281 119 H C -0.307 175.001 175.328 -0.034 0.000 1.238 119 H CA -0.009 56.014 56.048 -0.042 0.000 1.024 119 H CB -0.003 29.743 29.762 -0.027 0.000 1.604 119 H HN 0.126 nan 8.280 nan 0.000 0.531 120 K N 1.355 121.760 120.400 0.009 0.000 2.298 120 K HA 0.137 4.457 4.320 0.000 0.000 0.280 120 K C 0.562 177.207 176.600 0.075 0.000 1.032 120 K CA -0.191 56.115 56.287 0.031 0.000 0.958 120 K CB 1.795 34.255 32.500 -0.067 0.000 0.978 120 K HN 0.353 nan 8.250 nan 0.000 0.472 121 E N 2.926 123.194 120.200 0.112 0.000 2.277 121 E HA 0.041 4.391 4.350 0.000 0.000 0.274 121 E C -0.945 175.690 176.600 0.059 0.000 1.022 121 E CA -0.635 55.806 56.400 0.069 0.000 0.853 121 E CB 0.883 30.615 29.700 0.054 0.000 1.086 121 E HN 0.661 nan 8.360 nan 0.000 0.397 122 D N 1.961 122.377 120.400 0.028 0.000 2.531 122 D HA 0.229 4.869 4.640 0.000 0.000 0.244 122 D C -0.459 175.852 176.300 0.018 0.000 1.090 122 D CA -0.661 53.351 54.000 0.020 0.000 0.989 122 D CB 1.291 42.094 40.800 0.005 0.000 1.433 122 D HN 0.399 nan 8.370 nan 0.000 0.492 123 c N 1.162 119.792 118.600 0.051 0.000 2.548 123 c HA 0.220 4.790 4.570 0.000 0.000 0.297 123 c C 2.113 176.328 174.090 0.208 0.000 1.422 123 c CA -0.433 55.970 56.329 0.124 0.000 1.785 123 c CB -1.262 41.310 42.510 0.104 0.000 2.593 123 c HN 0.473 nan 8.230 nan 0.000 0.545 124 V N 1.148 121.091 119.914 0.048 0.000 2.343 124 V HA -0.230 3.890 4.120 0.000 0.000 0.247 124 V C 2.595 178.617 176.094 -0.120 0.000 1.051 124 V CA 2.271 64.542 62.300 -0.049 0.000 1.036 124 V CB -0.457 31.197 31.823 -0.281 0.000 0.654 124 V HN 0.691 nan 8.190 nan 0.000 0.451 125 E N 0.054 120.152 120.200 -0.169 0.000 2.058 125 E HA -0.293 4.057 4.350 0.000 0.000 0.194 125 E C 2.160 178.633 176.600 -0.210 0.000 0.997 125 E CA 1.791 58.031 56.400 -0.266 0.000 0.801 125 E CB 0.007 29.592 29.700 -0.191 0.000 0.746 125 E HN 0.658 nan 8.360 nan 0.000 0.450 126 E N 0.076 120.328 120.200 0.086 0.000 2.051 126 E HA -0.176 4.174 4.350 0.000 0.000 0.192 126 E C 1.650 178.455 176.600 0.343 0.000 0.991 126 E CA 1.182 57.754 56.400 0.286 0.000 0.799 126 E CB -0.446 29.483 29.700 0.382 0.000 0.748 126 E HN 0.324 nan 8.360 nan 0.000 0.449 127 F N -0.057 120.026 119.950 0.222 0.000 2.134 127 F HA -0.142 4.385 4.527 0.000 0.000 0.299 127 F C 1.801 177.743 175.800 0.237 0.000 1.097 127 F CA 1.351 59.408 58.000 0.095 0.000 1.264 127 F CB -0.274 38.743 39.000 0.029 0.000 1.001 127 F HN 0.014 nan 8.300 nan 0.000 0.479 128 F N -0.382 119.542 119.950 -0.044 0.000 2.186 128 F HA -0.221 4.306 4.527 0.000 0.000 0.299 128 F C 2.525 178.302 175.800 -0.038 0.000 1.090 128 F CA 1.411 59.342 58.000 -0.115 0.000 1.307 128 F CB -0.566 38.382 39.000 -0.087 0.000 1.019 128 F HN 0.070 nan 8.300 nan 0.000 0.489 129 H N -0.672 118.535 119.070 0.229 0.000 2.387 129 H HA -0.194 4.363 4.556 0.000 0.000 0.299 129 H C 2.267 177.687 175.328 0.154 0.000 1.090 129 H CA 0.970 57.128 56.048 0.184 0.000 1.332 129 H CB 0.053 29.914 29.762 0.165 0.000 1.386 129 H HN 0.203 nan 8.280 nan 0.000 0.516 130 L N 0.858 122.193 121.223 0.187 0.000 2.023 130 L HA -0.165 4.175 4.340 0.000 0.000 0.205 130 L C 2.207 179.070 176.870 -0.013 0.000 1.073 130 L CA 1.590 56.486 54.840 0.095 0.000 0.745 130 L CB -0.439 41.628 42.059 0.013 0.000 0.900 130 L HN 0.278 nan 8.230 nan 0.000 0.435 131 Q N -0.513 119.131 119.800 -0.259 0.000 2.124 131 Q HA -0.289 4.051 4.340 0.000 0.000 0.202 131 Q C 2.142 178.050 176.000 -0.153 0.000 0.977 131 Q CA 2.090 57.700 55.803 -0.321 0.000 0.850 131 Q CB -0.412 27.960 28.738 -0.609 0.000 0.901 131 Q HN 0.663 nan 8.270 nan 0.000 0.429 132 H N -1.116 117.875 119.070 -0.131 0.000 2.353 132 H HA -0.165 4.391 4.556 0.000 0.000 0.300 132 H C 1.597 176.899 175.328 -0.043 0.000 1.090 132 H CA 2.015 58.018 56.048 -0.075 0.000 1.327 132 H CB -0.506 29.266 29.762 0.017 0.000 1.383 132 H HN 0.449 nan 8.280 nan 0.000 0.508 133 Y N 0.681 120.888 120.300 -0.155 0.000 2.145 133 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 133 Y C 2.165 177.932 175.900 -0.222 0.000 1.145 133 Y CA 1.859 59.850 58.100 -0.181 0.000 1.148 133 Y CB -0.576 37.860 38.460 -0.040 0.000 0.981 133 Y HN 0.235 nan 8.280 nan 0.000 0.507 134 L N -0.176 120.815 121.223 -0.386 0.000 2.046 134 L HA -0.227 4.113 4.340 0.000 0.000 0.208 134 L C 2.221 178.821 176.870 -0.450 0.000 1.077 134 L CA 1.554 56.138 54.840 -0.427 0.000 0.747 134 L CB -0.733 41.237 42.059 -0.149 0.000 0.896 134 L HN 0.190 nan 8.230 nan 0.000 0.432 135 D N -0.160 120.027 120.400 -0.354 0.000 2.104 135 D HA -0.154 4.486 4.640 0.000 0.000 0.194 135 D C 2.162 178.237 176.300 -0.375 0.000 0.994 135 D CA 1.871 55.688 54.000 -0.305 0.000 0.830 135 D CB -0.255 40.404 40.800 -0.236 0.000 0.959 135 D HN 0.266 nan 8.370 nan 0.000 0.452 136 T N 0.435 114.700 114.554 -0.482 0.000 2.849 136 T HA -0.088 4.262 4.350 0.000 0.000 0.270 136 T C 1.813 176.232 174.700 -0.468 0.000 1.066 136 T CA 1.313 63.146 62.100 -0.445 0.000 1.130 136 T CB -0.013 68.567 68.868 -0.480 0.000 0.864 136 T HN 0.201 nan 8.240 nan 0.000 0.481 137 A N 1.544 123.959 122.820 -0.676 0.000 1.924 137 A HA 0.062 4.382 4.320 0.000 0.000 0.211 137 A C 2.586 179.743 177.584 -0.711 0.000 1.198 137 A CA 1.314 52.816 52.037 -0.892 0.000 0.657 137 A CB -0.740 17.245 19.000 -1.692 0.000 0.852 137 A HN 0.555 nan 8.150 nan 0.000 0.454 138 T N -2.216 112.013 114.554 -0.542 0.000 2.942 138 T HA 0.191 4.541 4.350 0.000 0.000 0.265 138 T C 1.981 176.583 174.700 -0.164 0.000 1.062 138 T CA 1.307 63.247 62.100 -0.267 0.000 1.139 138 T CB -0.471 68.303 68.868 -0.156 0.000 0.883 138 T HN 0.466 nan 8.240 nan 0.000 0.468 139 A N 3.450 126.152 122.820 -0.197 0.000 1.892 139 A HA -0.022 4.298 4.320 0.000 0.000 0.218 139 A C 0.838 178.326 177.584 -0.160 0.000 1.188 139 A CA 1.605 53.541 52.037 -0.168 0.000 0.631 139 A CB -1.728 17.158 19.000 -0.189 0.000 0.822 139 A HN 0.617 nan 8.150 nan 0.000 0.447 140 P HA -0.033 nan 4.420 nan 0.000 0.237 140 P C 0.851 178.115 177.300 -0.061 0.000 1.178 140 P CA 0.752 63.782 63.100 -0.116 0.000 0.766 140 P CB 0.059 31.691 31.700 -0.113 0.000 0.876 141 R N -1.209 119.267 120.500 -0.040 0.000 2.191 141 R HA 0.150 4.490 4.340 0.000 0.000 0.196 141 R C 2.208 178.550 176.300 0.070 0.000 0.991 141 R CA -0.213 55.897 56.100 0.016 0.000 1.075 141 R CB -0.959 29.357 30.300 0.027 0.000 1.040 141 R HN 0.015 nan 8.270 nan 0.000 0.526 142 L N 0.883 122.166 121.223 0.100 0.000 2.021 142 L HA -0.169 4.171 4.340 0.000 0.000 0.215 142 L C 1.597 178.629 176.870 0.270 0.000 1.074 142 L CA 1.895 56.846 54.840 0.184 0.000 0.760 142 L CB -0.432 41.768 42.059 0.235 0.000 0.889 142 L HN 0.022 nan 8.230 nan 0.000 0.433 143 F N -0.195 119.740 119.950 -0.025 0.000 2.451 143 F HA -0.106 4.421 4.527 0.000 0.000 0.299 143 F C 2.262 178.052 175.800 -0.017 0.000 1.101 143 F CA 0.772 58.760 58.000 -0.020 0.000 1.436 143 F CB -0.891 38.096 39.000 -0.021 0.000 1.074 143 F HN 0.229 nan 8.300 nan 0.000 0.553 144 D N -0.117 120.371 120.400 0.147 0.000 2.269 144 D HA -0.081 4.559 4.640 0.000 0.000 0.208 144 D C 1.744 178.063 176.300 0.032 0.000 0.963 144 D CA 0.820 54.862 54.000 0.070 0.000 0.864 144 D CB -0.050 40.780 40.800 0.050 0.000 0.936 144 D HN 0.282 nan 8.370 nan 0.000 0.505 145 K N -0.182 120.234 120.400 0.027 0.000 2.374 145 K HA 0.195 4.515 4.320 0.000 0.000 0.196 145 K C 0.466 177.041 176.600 -0.041 0.000 1.023 145 K CA 0.027 56.312 56.287 -0.004 0.000 1.103 145 K CB 1.039 33.541 32.500 0.003 0.000 0.848 145 K HN 0.079 nan 8.250 nan 0.000 0.528 146 L N 0.638 121.817 121.223 -0.075 0.000 2.313 146 L HA 0.361 4.701 4.340 0.000 0.000 0.268 146 L C 0.076 176.880 176.870 -0.109 0.000 1.010 146 L CA -1.131 53.625 54.840 -0.140 0.000 0.814 146 L CB 1.254 43.127 42.059 -0.310 0.000 1.304 146 L HN -0.194 nan 8.230 nan 0.000 0.441 147 K N 0.000 120.336 120.400 -0.107 0.000 0.000 147 K HA 0.000 4.320 4.320 0.000 0.000 0.000 147 K CA 0.000 56.243 56.287 -0.074 0.000 0.000 147 K CB 0.000 32.464 32.500 -0.060 0.000 0.000 147 K HN 0.000 nan 8.250 nan 0.000 0.000