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 3cx5_1_Q 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 0.000 176.092 176.094 -0.003 0.000 0.000 74 V CA 0.000 62.297 62.300 -0.005 0.000 0.000 74 V CB 0.000 31.818 31.823 -0.008 0.000 0.000 75 T N 1.569 116.123 114.554 0.001 0.000 2.816 75 T HA 0.344 4.694 4.350 0.000 0.000 0.282 75 T C 0.067 174.769 174.700 0.004 0.000 0.993 75 T CA 0.004 62.106 62.100 0.004 0.000 0.994 75 T CB 1.228 70.101 68.868 0.008 0.000 1.025 75 T HN 0.905 nan 8.240 nan 0.000 0.529 76 D N 1.484 121.888 120.400 0.007 0.000 2.434 76 D HA 0.080 4.720 4.640 0.000 0.000 0.252 76 D C 1.114 177.423 176.300 0.014 0.000 1.185 76 D CA 0.337 54.342 54.000 0.008 0.000 0.886 76 D CB 0.864 41.671 40.800 0.013 0.000 1.148 76 D HN 0.484 nan 8.370 nan 0.000 0.483 77 Q N 2.420 122.226 119.800 0.009 0.000 2.124 77 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 77 Q C 1.631 177.652 176.000 0.035 0.000 0.977 77 Q CA 0.881 56.694 55.803 0.017 0.000 0.850 77 Q CB -0.206 28.537 28.738 0.009 0.000 0.901 77 Q HN 0.602 nan 8.270 nan 0.000 0.429 78 L N 0.763 122.009 121.223 0.037 0.000 2.093 78 L HA -0.111 4.229 4.340 0.000 0.000 0.208 78 L C 1.769 178.669 176.870 0.050 0.000 1.085 78 L CA 1.778 56.646 54.840 0.047 0.000 0.755 78 L CB -0.330 41.755 42.059 0.045 0.000 0.904 78 L HN 0.186 nan 8.230 nan 0.000 0.435 79 E N -0.528 119.697 120.200 0.043 0.000 2.077 79 E HA -0.218 4.132 4.350 0.000 0.000 0.193 79 E C 1.731 178.366 176.600 0.057 0.000 0.989 79 E CA 1.314 57.742 56.400 0.046 0.000 0.800 79 E CB -0.061 29.660 29.700 0.036 0.000 0.746 79 E HN 0.559 nan 8.360 nan 0.000 0.452 80 D N 0.779 121.210 120.400 0.051 0.000 2.092 80 D HA -0.157 4.483 4.640 0.000 0.000 0.193 80 D C 2.140 178.493 176.300 0.089 0.000 0.994 80 D CA 0.868 54.901 54.000 0.055 0.000 0.828 80 D CB -0.297 40.523 40.800 0.033 0.000 0.963 80 D HN 0.144 nan 8.370 nan 0.000 0.450 81 L N 0.367 121.652 121.223 0.103 0.000 2.042 81 L HA -0.152 4.188 4.340 0.000 0.000 0.210 81 L C 2.660 179.701 176.870 0.285 0.000 1.076 81 L CA 1.104 56.057 54.840 0.190 0.000 0.749 81 L CB -0.197 41.963 42.059 0.168 0.000 0.893 81 L HN -0.035 nan 8.230 nan 0.000 0.432 82 R N -0.484 120.119 120.500 0.172 0.000 2.092 82 R HA -0.187 4.153 4.340 0.000 0.000 0.231 82 R C 2.230 178.623 176.300 0.154 0.000 1.119 82 R CA 1.207 57.398 56.100 0.151 0.000 0.970 82 R CB -0.124 30.223 30.300 0.077 0.000 0.864 82 R HN 0.190 nan 8.270 nan 0.000 0.440 83 E N -0.099 120.172 120.200 0.119 0.000 2.072 83 E HA -0.208 4.143 4.350 0.000 0.000 0.191 83 E C 1.699 178.337 176.600 0.064 0.000 0.985 83 E CA 1.554 58.004 56.400 0.083 0.000 0.801 83 E CB -0.142 29.595 29.700 0.063 0.000 0.750 83 E HN 0.382 nan 8.360 nan 0.000 0.452 84 H N -1.194 117.856 119.070 -0.033 0.000 2.290 84 H HA -0.129 4.427 4.556 0.000 0.000 0.298 84 H C 1.542 176.719 175.328 -0.251 0.000 1.087 84 H CA 2.288 58.227 56.048 -0.181 0.000 1.291 84 H CB -0.406 29.172 29.762 -0.306 0.000 1.369 84 H HN 0.228 nan 8.280 nan 0.000 0.492 85 F N 0.484 120.484 119.950 0.084 0.000 2.502 85 F HA 0.050 4.577 4.527 0.000 0.000 0.298 85 F C 2.210 178.082 175.800 0.120 0.000 1.111 85 F CA 0.674 58.714 58.000 0.068 0.000 1.445 85 F CB 0.025 39.034 39.000 0.016 0.000 1.081 85 F HN 0.112 nan 8.300 nan 0.000 0.558 86 K N -0.097 120.413 120.400 0.182 0.000 2.365 86 K HA -0.064 4.256 4.320 0.000 0.000 0.199 86 K C 1.222 177.862 176.600 0.065 0.000 1.045 86 K CA 0.654 57.030 56.287 0.148 0.000 0.962 86 K CB -0.088 32.472 32.500 0.100 0.000 0.759 86 K HN 0.162 nan 8.250 nan 0.000 0.469 87 N N 0.700 119.384 118.700 -0.028 0.000 2.353 87 N HA -0.047 4.693 4.740 0.000 0.000 0.185 87 N C 0.477 175.924 175.510 -0.105 0.000 1.098 87 N CA 0.494 53.490 53.050 -0.090 0.000 0.872 87 N CB 0.207 38.598 38.487 -0.159 0.000 0.970 87 N HN 0.277 nan 8.380 nan 0.000 0.467 88 T N -1.531 112.984 114.554 -0.065 0.000 2.726 88 T HA 0.105 4.455 4.350 0.000 0.000 0.294 88 T C 1.318 176.006 174.700 -0.021 0.000 1.013 88 T CA -0.353 61.732 62.100 -0.026 0.000 0.996 88 T CB 1.555 70.504 68.868 0.135 0.000 1.016 88 T HN -0.132 nan 8.240 nan 0.000 0.529 89 E N 0.247 120.429 120.200 -0.030 0.000 2.058 89 E HA -0.185 4.166 4.350 0.000 0.000 0.194 89 E C 1.964 178.502 176.600 -0.103 0.000 0.997 89 E CA 1.686 58.051 56.400 -0.058 0.000 0.801 89 E CB -0.277 29.395 29.700 -0.046 0.000 0.746 89 E HN 0.923 nan 8.360 nan 0.000 0.450 90 E N -0.791 119.314 120.200 -0.158 0.000 2.072 90 E HA -0.120 4.230 4.350 0.000 0.000 0.191 90 E C 2.016 178.378 176.600 -0.396 0.000 0.985 90 E CA 1.022 57.213 56.400 -0.349 0.000 0.801 90 E CB -0.285 29.050 29.700 -0.609 0.000 0.750 90 E HN 0.288 nan 8.360 nan 0.000 0.452 91 G N 1.062 109.721 108.800 -0.234 0.000 2.418 91 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 91 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 91 G C 1.506 176.414 174.900 0.013 0.000 1.158 91 G CA 0.809 45.930 45.100 0.035 0.000 0.771 91 G HN 0.174 nan 8.290 nan 0.000 0.545 92 K N 0.459 120.845 120.400 -0.023 0.000 2.097 92 K HA 0.128 4.448 4.320 0.000 0.000 0.205 92 K C 2.938 179.505 176.600 -0.055 0.000 1.050 92 K CA 0.806 57.081 56.287 -0.021 0.000 0.938 92 K CB -0.147 32.331 32.500 -0.036 0.000 0.718 92 K HN 0.265 nan 8.250 nan 0.000 0.442 93 A N 1.197 123.939 122.820 -0.129 0.000 1.902 93 A HA -0.144 4.176 4.320 0.000 0.000 0.217 93 A C 1.982 179.378 177.584 -0.314 0.000 1.181 93 A CA 1.219 53.105 52.037 -0.251 0.000 0.623 93 A CB -0.372 18.506 19.000 -0.202 0.000 0.818 93 A HN 0.072 nan 8.150 nan 0.000 0.443 94 L N 0.086 121.251 121.223 -0.098 0.000 2.056 94 L HA -0.136 4.204 4.340 0.000 0.000 0.207 94 L C 2.868 179.824 176.870 0.145 0.000 1.078 94 L CA 2.068 56.951 54.840 0.071 0.000 0.749 94 L CB -1.163 40.953 42.059 0.095 0.000 0.901 94 L HN 0.439 nan 8.230 nan 0.000 0.433 95 V N -2.682 117.304 119.914 0.120 0.000 2.407 95 V HA -0.292 3.829 4.120 0.000 0.000 0.248 95 V C 2.543 178.752 176.094 0.190 0.000 1.055 95 V CA 1.932 64.340 62.300 0.181 0.000 1.049 95 V CB -1.159 30.747 31.823 0.139 0.000 0.662 95 V HN 0.580 nan 8.190 nan 0.000 0.455 96 H N 0.315 119.385 119.070 -0.001 0.000 2.319 96 H HA -0.214 4.342 4.556 0.000 0.000 0.299 96 H C 2.413 177.771 175.328 0.049 0.000 1.092 96 H CA 2.501 58.531 56.048 -0.030 0.000 1.302 96 H CB -0.309 29.359 29.762 -0.157 0.000 1.373 96 H HN 0.565 nan 8.280 nan 0.000 0.497 97 H N -0.690 118.430 119.070 0.083 0.000 2.387 97 H HA -0.152 4.404 4.556 0.000 0.000 0.299 97 H C 2.173 177.518 175.328 0.028 0.000 1.090 97 H CA 1.432 57.498 56.048 0.031 0.000 1.332 97 H CB -0.929 28.921 29.762 0.146 0.000 1.386 97 H HN 0.501 nan 8.280 nan 0.000 0.516 98 Y N 1.785 122.178 120.300 0.155 0.000 2.163 98 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 98 Y C 2.424 178.360 175.900 0.060 0.000 1.136 98 Y CA 1.577 59.758 58.100 0.135 0.000 1.147 98 Y CB 0.021 38.594 38.460 0.189 0.000 0.987 98 Y HN -0.013 nan 8.280 nan 0.000 0.509 99 E N 0.657 120.867 120.200 0.017 0.000 2.153 99 E HA -0.221 4.129 4.350 0.000 0.000 0.194 99 E C 2.141 178.630 176.600 -0.185 0.000 0.988 99 E CA 1.530 57.887 56.400 -0.071 0.000 0.811 99 E CB -0.242 29.484 29.700 0.045 0.000 0.746 99 E HN 0.708 nan 8.360 nan 0.000 0.466 100 E N -0.789 119.278 120.200 -0.221 0.000 2.072 100 E HA -0.189 4.161 4.350 0.000 0.000 0.191 100 E C 2.070 178.572 176.600 -0.164 0.000 0.985 100 E CA 1.209 57.486 56.400 -0.205 0.000 0.801 100 E CB -0.224 29.326 29.700 -0.250 0.000 0.750 100 E HN 0.389 nan 8.360 nan 0.000 0.452 101 c N 0.324 118.809 118.600 -0.191 0.000 2.446 101 c HA 0.066 4.636 4.570 0.000 0.000 0.277 101 c C 2.870 176.815 174.090 -0.242 0.000 1.275 101 c CA 1.218 57.434 56.329 -0.187 0.000 1.727 101 c CB -1.088 41.314 42.510 -0.179 0.000 2.010 101 c HN 0.587 nan 8.230 nan 0.000 0.486 102 A N 0.082 122.667 122.820 -0.392 0.000 1.908 102 A HA -0.186 4.134 4.320 0.000 0.000 0.218 102 A C 2.262 179.742 177.584 -0.174 0.000 1.181 102 A CA 1.975 53.813 52.037 -0.331 0.000 0.627 102 A CB -0.781 17.978 19.000 -0.402 0.000 0.818 102 A HN 0.680 nan 8.150 nan 0.000 0.445 103 E N -0.198 119.915 120.200 -0.145 0.000 2.051 103 E HA -0.204 4.147 4.350 0.000 0.000 0.192 103 E C 2.234 178.783 176.600 -0.085 0.000 0.991 103 E CA 1.232 57.576 56.400 -0.094 0.000 0.799 103 E CB -0.297 29.358 29.700 -0.076 0.000 0.748 103 E HN 0.634 nan 8.360 nan 0.000 0.449 104 R N 0.139 120.586 120.500 -0.088 0.000 2.105 104 R HA -0.114 4.226 4.340 0.000 0.000 0.239 104 R C 2.327 178.588 176.300 -0.065 0.000 1.135 104 R CA 1.426 57.487 56.100 -0.065 0.000 0.967 104 R CB -0.078 30.188 30.300 -0.058 0.000 0.861 104 R HN 0.025 nan 8.270 nan 0.000 0.442 105 V N 1.099 120.964 119.914 -0.081 0.000 2.453 105 V HA -0.191 3.929 4.120 0.000 0.000 0.247 105 V C 2.354 178.374 176.094 -0.123 0.000 1.048 105 V CA 1.902 64.156 62.300 -0.076 0.000 1.049 105 V CB -0.466 31.315 31.823 -0.069 0.000 0.672 105 V HN 0.387 nan 8.190 nan 0.000 0.457 106 K N 0.103 120.433 120.400 -0.116 0.000 2.152 106 K HA -0.149 4.171 4.320 0.000 0.000 0.206 106 K C 1.993 178.514 176.600 -0.131 0.000 1.048 106 K CA 1.597 57.810 56.287 -0.123 0.000 0.933 106 K CB -0.174 32.273 32.500 -0.088 0.000 0.721 106 K HN 0.443 nan 8.250 nan 0.000 0.447 107 I N 0.676 121.184 120.570 -0.103 0.000 2.333 107 I HA -0.229 3.941 4.170 0.000 0.000 0.246 107 I C 2.320 178.379 176.117 -0.098 0.000 1.106 107 I CA 0.978 62.228 61.300 -0.083 0.000 1.411 107 I CB -0.179 37.790 38.000 -0.052 0.000 1.082 107 I HN 0.257 nan 8.210 nan 0.000 0.420 108 Q N 0.486 120.225 119.800 -0.101 0.000 2.124 108 Q HA -0.263 4.078 4.340 0.000 0.000 0.202 108 Q C 2.166 178.015 176.000 -0.252 0.000 0.977 108 Q CA 1.423 57.186 55.803 -0.068 0.000 0.850 108 Q CB -0.145 28.614 28.738 0.035 0.000 0.901 108 Q HN 0.588 nan 8.270 nan 0.000 0.429 109 Q N 0.286 119.748 119.800 -0.562 0.000 2.167 109 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 109 Q C 1.882 177.645 176.000 -0.395 0.000 0.970 109 Q CA 0.963 56.198 55.803 -0.947 0.000 0.855 109 Q CB 0.046 28.327 28.738 -0.762 0.000 0.911 109 Q HN 0.466 nan 8.270 nan 0.000 0.438 110 Q N 0.134 119.805 119.800 -0.216 0.000 2.297 110 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 110 Q C 0.277 176.246 176.000 -0.052 0.000 0.962 110 Q CA 0.304 56.043 55.803 -0.107 0.000 0.879 110 Q CB 0.206 28.897 28.738 -0.079 0.000 0.947 110 Q HN 0.198 nan 8.270 nan 0.000 0.462 111 Q N 1.681 121.460 119.800 -0.037 0.000 2.392 111 Q HA 0.076 4.416 4.340 0.000 0.000 0.262 111 Q C -2.217 173.816 176.000 0.054 0.000 1.003 111 Q CA -1.507 54.307 55.803 0.019 0.000 0.888 111 Q CB 0.268 29.032 28.738 0.043 0.000 1.260 111 Q HN 0.078 nan 8.270 nan 0.000 0.435 112 P HA 0.082 nan 4.420 nan 0.000 0.267 112 P C -0.117 177.221 177.300 0.064 0.000 1.205 112 P CA 0.450 63.578 63.100 0.048 0.000 0.765 112 P CB 0.551 32.269 31.700 0.029 0.000 0.828 113 G N 2.672 111.514 108.800 0.069 0.000 2.212 113 G HA2 -0.333 3.627 3.960 0.000 0.000 0.255 113 G HA3 -0.333 3.627 3.960 0.000 0.000 0.255 113 G C 0.346 175.292 174.900 0.077 0.000 1.062 113 G CA 0.297 45.430 45.100 0.056 0.000 0.815 113 G HN 0.622 nan 8.290 nan 0.000 0.497 114 Y N 0.195 120.491 120.300 -0.005 0.000 2.263 114 Y HA 0.190 4.741 4.550 0.000 0.000 0.292 114 Y C 2.628 178.524 175.900 -0.008 0.000 1.130 114 Y CA 2.043 60.140 58.100 -0.005 0.000 1.179 114 Y CB -0.109 38.348 38.460 -0.006 0.000 0.998 114 Y HN 0.511 nan 8.280 nan 0.000 0.532 115 A N -0.532 122.258 122.820 -0.049 0.000 2.125 115 A HA -0.113 4.207 4.320 0.000 0.000 0.219 115 A C 0.392 177.883 177.584 -0.155 0.000 1.156 115 A CA 1.484 53.449 52.037 -0.120 0.000 0.671 115 A CB -0.389 18.604 19.000 -0.011 0.000 0.794 115 A HN 0.477 nan 8.150 nan 0.000 0.459 116 D N -0.542 119.783 120.400 -0.126 0.000 2.458 116 D HA 0.513 5.153 4.640 0.000 0.000 0.258 116 D C 0.073 176.302 176.300 -0.119 0.000 1.134 116 D CA -0.065 53.870 54.000 -0.108 0.000 0.915 116 D CB 1.142 41.907 40.800 -0.059 0.000 1.028 116 D HN 0.277 nan 8.370 nan 0.000 0.508 117 L N 0.689 121.811 121.223 -0.168 0.000 3.048 117 L HA -0.002 4.338 4.340 0.000 0.000 0.278 117 L C 1.228 177.998 176.870 -0.165 0.000 1.057 117 L CA -0.023 54.734 54.840 -0.138 0.000 1.073 117 L CB 0.539 42.501 42.059 -0.162 0.000 1.802 117 L HN 0.292 nan 8.230 nan 0.000 0.562 118 E N -0.031 120.042 120.200 -0.212 0.000 3.562 118 E HA -0.366 3.984 4.350 0.000 0.000 0.298 118 E C 0.068 176.464 176.600 -0.340 0.000 0.830 118 E CA 2.058 58.292 56.400 -0.278 0.000 1.013 118 E CB -1.819 27.684 29.700 -0.328 0.000 1.510 118 E HN 0.754 nan 8.360 nan 0.000 0.463 119 H N 0.205 119.227 119.070 -0.080 0.000 2.674 119 H HA 0.330 4.886 4.556 0.000 0.000 0.235 119 H C -0.861 174.436 175.328 -0.051 0.000 1.330 119 H CA -0.815 55.200 56.048 -0.054 0.000 1.052 119 H CB 0.655 30.395 29.762 -0.037 0.000 1.954 119 H HN 0.031 nan 8.280 nan 0.000 0.566 120 K N 1.775 122.185 120.400 0.016 0.000 2.349 120 K HA 0.047 4.367 4.320 0.000 0.000 0.288 120 K C 0.260 176.895 176.600 0.058 0.000 1.058 120 K CA -0.152 56.142 56.287 0.012 0.000 0.953 120 K CB 1.415 33.853 32.500 -0.102 0.000 0.997 120 K HN 0.423 nan 8.250 nan 0.000 0.477 121 E N 3.122 123.370 120.200 0.080 0.000 2.354 121 E HA -0.004 4.347 4.350 0.000 0.000 0.269 121 E C -0.921 175.706 176.600 0.045 0.000 1.036 121 E CA -0.399 56.029 56.400 0.047 0.000 0.876 121 E CB 0.733 30.452 29.700 0.032 0.000 1.009 121 E HN 0.599 nan 8.360 nan 0.000 0.416 122 D N 1.000 121.410 120.400 0.016 0.000 2.493 122 D HA 0.288 4.928 4.640 0.000 0.000 0.239 122 D C -0.828 175.471 176.300 -0.002 0.000 1.049 122 D CA -0.746 53.260 54.000 0.010 0.000 1.008 122 D CB 1.180 41.984 40.800 0.007 0.000 1.398 122 D HN 0.306 nan 8.370 nan 0.000 0.513 123 c N 1.179 119.791 118.600 0.020 0.000 2.548 123 c HA 0.275 4.845 4.570 0.000 0.000 0.297 123 c C 1.785 175.992 174.090 0.195 0.000 1.422 123 c CA -0.490 55.880 56.329 0.068 0.000 1.785 123 c CB -1.268 41.210 42.510 -0.054 0.000 2.593 123 c HN 0.540 nan 8.230 nan 0.000 0.545 124 V N 1.175 121.122 119.914 0.055 0.000 2.295 124 V HA -0.223 3.898 4.120 0.000 0.000 0.246 124 V C 2.611 178.642 176.094 -0.106 0.000 1.049 124 V CA 2.280 64.566 62.300 -0.023 0.000 1.024 124 V CB -0.448 31.222 31.823 -0.255 0.000 0.648 124 V HN 0.696 nan 8.190 nan 0.000 0.447 125 E N 0.055 120.152 120.200 -0.172 0.000 2.085 125 E HA -0.289 4.061 4.350 0.000 0.000 0.194 125 E C 2.135 178.609 176.600 -0.210 0.000 0.994 125 E CA 1.754 58.001 56.400 -0.255 0.000 0.801 125 E CB 0.012 29.595 29.700 -0.195 0.000 0.743 125 E HN 0.668 nan 8.360 nan 0.000 0.453 126 E N -0.093 120.152 120.200 0.075 0.000 2.072 126 E HA -0.153 4.197 4.350 0.000 0.000 0.191 126 E C 1.606 178.447 176.600 0.401 0.000 0.985 126 E CA 1.043 57.612 56.400 0.283 0.000 0.801 126 E CB -0.345 29.561 29.700 0.344 0.000 0.750 126 E HN 0.309 nan 8.360 nan 0.000 0.452 127 F N -0.079 120.066 119.950 0.326 0.000 2.171 127 F HA -0.100 4.428 4.527 0.001 0.000 0.300 127 F C 1.670 177.640 175.800 0.283 0.000 1.090 127 F CA 1.240 59.364 58.000 0.207 0.000 1.293 127 F CB -0.262 38.832 39.000 0.156 0.000 1.013 127 F HN 0.005 nan 8.300 nan 0.000 0.486 128 F N -0.201 119.712 119.950 -0.060 0.000 2.134 128 F HA -0.235 4.292 4.527 0.000 0.000 0.299 128 F C 2.575 178.342 175.800 -0.054 0.000 1.097 128 F CA 1.585 59.501 58.000 -0.140 0.000 1.264 128 F CB -0.654 38.285 39.000 -0.101 0.000 1.001 128 F HN 0.061 nan 8.300 nan 0.000 0.479 129 H N -0.617 118.589 119.070 0.227 0.000 2.352 129 H HA -0.215 4.341 4.556 0.000 0.000 0.299 129 H C 2.275 177.695 175.328 0.152 0.000 1.097 129 H CA 1.103 57.258 56.048 0.179 0.000 1.311 129 H CB -0.074 29.794 29.762 0.177 0.000 1.377 129 H HN 0.177 nan 8.280 nan 0.000 0.504 130 L N 0.959 122.307 121.223 0.208 0.000 2.005 130 L HA -0.205 4.135 4.340 0.000 0.000 0.207 130 L C 2.177 179.049 176.870 0.004 0.000 1.072 130 L CA 1.758 56.669 54.840 0.118 0.000 0.744 130 L CB -0.570 41.517 42.059 0.045 0.000 0.895 130 L HN 0.291 nan 8.230 nan 0.000 0.433 131 Q N -0.586 119.066 119.800 -0.248 0.000 2.084 131 Q HA -0.277 4.063 4.340 0.000 0.000 0.202 131 Q C 2.200 178.104 176.000 -0.161 0.000 0.978 131 Q CA 2.136 57.748 55.803 -0.320 0.000 0.844 131 Q CB -0.406 27.961 28.738 -0.620 0.000 0.898 131 Q HN 0.679 nan 8.270 nan 0.000 0.426 132 H N -1.228 117.754 119.070 -0.147 0.000 2.353 132 H HA -0.183 4.373 4.556 -0.000 0.000 0.300 132 H C 1.659 176.959 175.328 -0.047 0.000 1.090 132 H CA 2.073 58.069 56.048 -0.088 0.000 1.327 132 H CB -0.450 29.312 29.762 0.000 0.000 1.383 132 H HN 0.443 nan 8.280 nan 0.000 0.508 133 Y N 0.646 120.903 120.300 -0.073 0.000 2.145 133 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 133 Y C 2.136 177.925 175.900 -0.185 0.000 1.145 133 Y CA 1.803 59.833 58.100 -0.117 0.000 1.148 133 Y CB -0.580 37.877 38.460 -0.005 0.000 0.981 133 Y HN 0.240 nan 8.280 nan 0.000 0.507 134 L N -0.128 120.850 121.223 -0.408 0.000 2.046 134 L HA -0.229 4.111 4.340 0.000 0.000 0.208 134 L C 2.178 178.773 176.870 -0.457 0.000 1.077 134 L CA 1.635 56.199 54.840 -0.460 0.000 0.747 134 L CB -0.734 41.221 42.059 -0.173 0.000 0.896 134 L HN 0.184 nan 8.230 nan 0.000 0.432 135 D N -0.361 119.821 120.400 -0.363 0.000 2.117 135 D HA -0.151 4.489 4.640 0.000 0.000 0.197 135 D C 2.166 178.228 176.300 -0.397 0.000 0.987 135 D CA 1.638 55.442 54.000 -0.327 0.000 0.829 135 D CB -0.223 40.412 40.800 -0.275 0.000 0.961 135 D HN 0.247 nan 8.370 nan 0.000 0.460 136 T N 0.254 114.509 114.554 -0.498 0.000 2.833 136 T HA -0.084 4.266 4.350 0.000 0.000 0.269 136 T C 1.841 176.262 174.700 -0.465 0.000 1.054 136 T CA 1.355 63.184 62.100 -0.452 0.000 1.135 136 T CB -0.022 68.584 68.868 -0.436 0.000 0.869 136 T HN 0.205 nan 8.240 nan 0.000 0.466 137 A N 1.380 123.794 122.820 -0.676 0.000 1.956 137 A HA 0.051 4.371 4.320 0.000 0.000 0.212 137 A C 2.557 179.715 177.584 -0.710 0.000 1.188 137 A CA 1.405 52.907 52.037 -0.893 0.000 0.675 137 A CB -0.688 17.288 19.000 -1.705 0.000 0.845 137 A HN 0.561 nan 8.150 nan 0.000 0.455 138 T N -2.636 111.603 114.554 -0.525 0.000 3.014 138 T HA 0.256 4.606 4.350 0.000 0.000 0.263 138 T C 1.941 176.534 174.700 -0.178 0.000 1.078 138 T CA 1.211 63.157 62.100 -0.257 0.000 1.135 138 T CB -0.321 68.463 68.868 -0.140 0.000 0.895 138 T HN 0.427 nan 8.240 nan 0.000 0.480 139 A N 3.407 126.094 122.820 -0.221 0.000 1.883 139 A HA 0.022 4.342 4.320 0.000 0.000 0.217 139 A C 0.819 178.282 177.584 -0.202 0.000 1.186 139 A CA 1.460 53.374 52.037 -0.204 0.000 0.624 139 A CB -1.653 17.214 19.000 -0.222 0.000 0.822 139 A HN 0.610 nan 8.150 nan 0.000 0.444 140 P HA -0.027 nan 4.420 nan 0.000 0.241 140 P C 0.919 178.165 177.300 -0.089 0.000 1.191 140 P CA 0.732 63.745 63.100 -0.145 0.000 0.771 140 P CB 0.050 31.669 31.700 -0.134 0.000 0.929 141 R N -1.259 119.198 120.500 -0.071 0.000 2.221 141 R HA 0.146 4.486 4.340 0.000 0.000 0.195 141 R C 2.203 178.531 176.300 0.047 0.000 0.956 141 R CA -0.195 55.900 56.100 -0.008 0.000 1.064 141 R CB -0.780 29.524 30.300 0.006 0.000 1.049 141 R HN 0.038 nan 8.270 nan 0.000 0.534 142 L N 0.745 122.009 121.223 0.068 0.000 1.990 142 L HA -0.176 4.165 4.340 0.000 0.000 0.213 142 L C 1.665 178.711 176.870 0.293 0.000 1.072 142 L CA 1.915 56.857 54.840 0.171 0.000 0.755 142 L CB -0.464 41.722 42.059 0.211 0.000 0.889 142 L HN 0.013 nan 8.230 nan 0.000 0.432 143 F N 0.018 119.951 119.950 -0.028 0.000 2.333 143 F HA -0.170 4.357 4.527 0.001 0.000 0.300 143 F C 2.370 178.159 175.800 -0.019 0.000 1.083 143 F CA 0.981 58.967 58.000 -0.023 0.000 1.395 143 F CB -1.116 37.870 39.000 -0.024 0.000 1.056 143 F HN 0.252 nan 8.300 nan 0.000 0.529 144 D N -0.080 120.412 120.400 0.154 0.000 2.264 144 D HA -0.105 4.535 4.640 0.000 0.000 0.208 144 D C 1.962 178.285 176.300 0.037 0.000 0.966 144 D CA 0.754 54.798 54.000 0.073 0.000 0.864 144 D CB 0.038 40.868 40.800 0.049 0.000 0.933 144 D HN 0.200 nan 8.370 nan 0.000 0.499 145 K N -0.075 120.348 120.400 0.039 0.000 2.379 145 K HA 0.156 4.476 4.320 0.000 0.000 0.194 145 K C 1.016 177.601 176.600 -0.025 0.000 1.031 145 K CA 0.021 56.313 56.287 0.008 0.000 1.037 145 K CB 0.832 33.342 32.500 0.017 0.000 0.824 145 K HN 0.199 nan 8.250 nan 0.000 0.516 146 L N 0.670 121.859 121.223 -0.057 0.000 2.365 146 L HA 0.320 4.661 4.340 0.000 0.000 0.267 146 L C 0.446 177.247 176.870 -0.115 0.000 1.033 146 L CA -0.972 53.790 54.840 -0.129 0.000 0.802 146 L CB 0.743 42.629 42.059 -0.289 0.000 1.267 146 L HN -0.222 nan 8.230 nan 0.000 0.457 147 K N 0.000 120.328 120.400 -0.120 0.000 0.000 147 K HA 0.000 4.320 4.320 0.000 0.000 0.000 147 K CA 0.000 56.234 56.287 -0.089 0.000 0.000 147 K CB 0.000 32.459 32.500 -0.068 0.000 0.000 147 K HN 0.000 nan 8.250 nan 0.000 0.000