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_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 0.000 176.093 176.094 -0.001 0.000 0.000 74 V CA 0.000 62.297 62.300 -0.004 0.000 0.000 74 V CB 0.000 31.818 31.823 -0.008 0.000 0.000 75 T N 1.508 116.063 114.554 0.002 0.000 2.909 75 T HA 0.381 4.732 4.350 0.000 0.000 0.289 75 T C -0.112 174.593 174.700 0.007 0.000 1.005 75 T CA -0.115 61.988 62.100 0.006 0.000 1.084 75 T CB 1.099 69.973 68.868 0.010 0.000 0.975 75 T HN 0.958 nan 8.240 nan 0.000 0.509 76 D N 2.552 122.959 120.400 0.011 0.000 2.586 76 D HA 0.012 4.652 4.640 0.000 0.000 0.234 76 D C 1.076 177.387 176.300 0.019 0.000 1.132 76 D CA 0.555 54.563 54.000 0.013 0.000 0.860 76 D CB 0.851 41.662 40.800 0.018 0.000 1.159 76 D HN 0.499 nan 8.370 nan 0.000 0.490 77 Q N 2.330 122.139 119.800 0.015 0.000 2.167 77 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 77 Q C 1.572 177.598 176.000 0.044 0.000 0.970 77 Q CA 0.659 56.477 55.803 0.024 0.000 0.855 77 Q CB -0.133 28.614 28.738 0.014 0.000 0.911 77 Q HN 0.583 nan 8.270 nan 0.000 0.438 78 L N 0.502 121.753 121.223 0.046 0.000 2.072 78 L HA -0.084 4.256 4.340 0.000 0.000 0.205 78 L C 1.897 178.804 176.870 0.062 0.000 1.079 78 L CA 1.769 56.642 54.840 0.056 0.000 0.752 78 L CB -0.365 41.725 42.059 0.052 0.000 0.906 78 L HN 0.087 nan 8.230 nan 0.000 0.436 79 E N -0.145 120.087 120.200 0.054 0.000 2.085 79 E HA -0.282 4.068 4.350 0.000 0.000 0.194 79 E C 1.826 178.468 176.600 0.071 0.000 0.994 79 E CA 1.557 57.992 56.400 0.059 0.000 0.801 79 E CB -0.214 29.514 29.700 0.047 0.000 0.743 79 E HN 0.690 nan 8.360 nan 0.000 0.453 80 D N 0.257 120.695 120.400 0.063 0.000 2.084 80 D HA -0.129 4.511 4.640 0.000 0.000 0.194 80 D C 2.210 178.572 176.300 0.104 0.000 0.990 80 D CA 0.965 55.004 54.000 0.065 0.000 0.826 80 D CB -0.159 40.665 40.800 0.039 0.000 0.971 80 D HN 0.067 nan 8.370 nan 0.000 0.453 81 L N -0.186 121.109 121.223 0.120 0.000 2.046 81 L HA -0.115 4.225 4.340 0.000 0.000 0.208 81 L C 2.813 179.872 176.870 0.316 0.000 1.077 81 L CA 1.113 56.081 54.840 0.214 0.000 0.747 81 L CB -0.321 41.849 42.059 0.185 0.000 0.896 81 L HN 0.078 nan 8.230 nan 0.000 0.432 82 R N -0.506 120.113 120.500 0.197 0.000 2.081 82 R HA -0.199 4.141 4.340 0.000 0.000 0.235 82 R C 2.217 178.629 176.300 0.187 0.000 1.131 82 R CA 1.313 57.521 56.100 0.180 0.000 0.960 82 R CB -0.182 30.180 30.300 0.103 0.000 0.856 82 R HN 0.197 nan 8.270 nan 0.000 0.436 83 E N 0.125 120.414 120.200 0.148 0.000 2.077 83 E HA -0.213 4.137 4.350 0.000 0.000 0.193 83 E C 1.723 178.385 176.600 0.102 0.000 0.989 83 E CA 1.568 58.036 56.400 0.113 0.000 0.800 83 E CB -0.182 29.571 29.700 0.087 0.000 0.746 83 E HN 0.375 nan 8.360 nan 0.000 0.452 84 H N -1.090 117.982 119.070 0.004 0.000 2.319 84 H HA -0.118 4.438 4.556 0.000 0.000 0.299 84 H C 1.538 176.740 175.328 -0.211 0.000 1.092 84 H CA 2.268 58.230 56.048 -0.142 0.000 1.302 84 H CB -0.463 29.146 29.762 -0.255 0.000 1.373 84 H HN 0.240 nan 8.280 nan 0.000 0.497 85 F N 0.465 120.428 119.950 0.022 0.000 2.502 85 F HA 0.062 4.589 4.527 0.000 0.000 0.298 85 F C 2.225 178.107 175.800 0.137 0.000 1.111 85 F CA 0.687 58.700 58.000 0.021 0.000 1.445 85 F CB 0.038 39.032 39.000 -0.010 0.000 1.081 85 F HN 0.112 nan 8.300 nan 0.000 0.558 86 K N -0.130 120.397 120.400 0.213 0.000 2.366 86 K HA -0.043 4.277 4.320 0.000 0.000 0.198 86 K C 1.012 177.661 176.600 0.082 0.000 1.044 86 K CA 0.573 56.966 56.287 0.176 0.000 0.973 86 K CB -0.087 32.494 32.500 0.136 0.000 0.767 86 K HN 0.164 nan 8.250 nan 0.000 0.475 87 N N 0.782 119.478 118.700 -0.008 0.000 2.336 87 N HA -0.043 4.697 4.740 0.000 0.000 0.189 87 N C 0.463 175.915 175.510 -0.097 0.000 1.113 87 N CA 0.421 53.432 53.050 -0.064 0.000 0.858 87 N CB 0.271 38.696 38.487 -0.103 0.000 0.970 87 N HN 0.259 nan 8.380 nan 0.000 0.471 88 T N -1.810 112.696 114.554 -0.080 0.000 2.754 88 T HA 0.180 4.530 4.350 0.000 0.000 0.286 88 T C 1.316 176.000 174.700 -0.026 0.000 0.997 88 T CA -0.391 61.676 62.100 -0.056 0.000 0.982 88 T CB 1.571 70.472 68.868 0.055 0.000 1.027 88 T HN -0.199 nan 8.240 nan 0.000 0.529 89 E N 0.313 120.497 120.200 -0.027 0.000 2.038 89 E HA -0.162 4.189 4.350 0.000 0.000 0.195 89 E C 2.006 178.563 176.600 -0.072 0.000 1.000 89 E CA 1.680 58.056 56.400 -0.040 0.000 0.803 89 E CB -0.411 29.271 29.700 -0.030 0.000 0.750 89 E HN 0.940 nan 8.360 nan 0.000 0.448 90 E N -0.568 119.563 120.200 -0.115 0.000 2.077 90 E HA -0.135 4.215 4.350 0.000 0.000 0.193 90 E C 2.045 178.414 176.600 -0.384 0.000 0.989 90 E CA 1.192 57.426 56.400 -0.277 0.000 0.800 90 E CB -0.330 29.115 29.700 -0.425 0.000 0.746 90 E HN 0.272 nan 8.360 nan 0.000 0.452 91 G N 0.967 109.590 108.800 -0.294 0.000 2.418 91 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 91 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 91 G C 1.503 176.406 174.900 0.004 0.000 1.158 91 G CA 0.931 45.991 45.100 -0.067 0.000 0.771 91 G HN 0.188 nan 8.290 nan 0.000 0.545 92 K N 0.485 120.883 120.400 -0.005 0.000 2.057 92 K HA 0.074 4.394 4.320 0.000 0.000 0.207 92 K C 2.947 179.565 176.600 0.030 0.000 1.049 92 K CA 0.947 57.245 56.287 0.018 0.000 0.931 92 K CB -0.200 32.293 32.500 -0.010 0.000 0.714 92 K HN 0.267 nan 8.250 nan 0.000 0.440 93 A N 1.053 123.869 122.820 -0.007 0.000 1.933 93 A HA -0.140 4.180 4.320 0.000 0.000 0.218 93 A C 1.989 179.652 177.584 0.131 0.000 1.175 93 A CA 1.195 53.240 52.037 0.014 0.000 0.628 93 A CB -0.370 18.638 19.000 0.013 0.000 0.814 93 A HN 0.082 nan 8.150 nan 0.000 0.444 94 L N 0.041 121.336 121.223 0.121 0.000 2.056 94 L HA -0.135 4.205 4.340 0.000 0.000 0.207 94 L C 2.832 179.849 176.870 0.246 0.000 1.078 94 L CA 2.096 57.055 54.840 0.199 0.000 0.749 94 L CB -0.966 41.143 42.059 0.083 0.000 0.901 94 L HN 0.435 nan 8.230 nan 0.000 0.433 95 V N -3.029 117.003 119.914 0.196 0.000 2.515 95 V HA -0.261 3.859 4.120 0.000 0.000 0.250 95 V C 2.504 178.741 176.094 0.238 0.000 1.058 95 V CA 1.843 64.282 62.300 0.232 0.000 1.064 95 V CB -1.102 30.828 31.823 0.179 0.000 0.675 95 V HN 0.588 nan 8.190 nan 0.000 0.461 96 H N -0.246 118.869 119.070 0.074 0.000 2.357 96 H HA -0.167 4.389 4.556 0.000 0.000 0.301 96 H C 2.364 177.686 175.328 -0.011 0.000 1.082 96 H CA 2.129 58.169 56.048 -0.013 0.000 1.342 96 H CB -0.226 29.458 29.762 -0.129 0.000 1.389 96 H HN 0.542 nan 8.280 nan 0.000 0.511 97 H N -0.586 118.516 119.070 0.054 0.000 2.387 97 H HA -0.159 4.397 4.556 0.000 0.000 0.299 97 H C 2.114 177.448 175.328 0.010 0.000 1.090 97 H CA 1.531 57.584 56.048 0.008 0.000 1.332 97 H CB -0.559 29.279 29.762 0.126 0.000 1.386 97 H HN 0.471 nan 8.280 nan 0.000 0.516 98 Y N 1.826 122.208 120.300 0.137 0.000 2.200 98 Y HA -0.161 4.389 4.550 0.000 0.000 0.290 98 Y C 2.469 178.388 175.900 0.033 0.000 1.137 98 Y CA 1.578 59.745 58.100 0.111 0.000 1.163 98 Y CB -0.021 38.544 38.460 0.174 0.000 0.988 98 Y HN -0.002 nan 8.280 nan 0.000 0.518 99 E N 0.635 120.795 120.200 -0.067 0.000 2.118 99 E HA -0.231 4.119 4.350 0.000 0.000 0.195 99 E C 2.197 178.647 176.600 -0.250 0.000 0.992 99 E CA 1.620 57.926 56.400 -0.158 0.000 0.804 99 E CB -0.263 29.416 29.700 -0.034 0.000 0.741 99 E HN 0.679 nan 8.360 nan 0.000 0.458 100 E N -0.692 119.336 120.200 -0.287 0.000 2.077 100 E HA -0.218 4.132 4.350 0.000 0.000 0.193 100 E C 2.099 178.588 176.600 -0.185 0.000 0.989 100 E CA 1.259 57.513 56.400 -0.244 0.000 0.800 100 E CB -0.234 29.304 29.700 -0.271 0.000 0.746 100 E HN 0.402 nan 8.360 nan 0.000 0.452 101 c N 0.301 118.780 118.600 -0.203 0.000 2.429 101 c HA -0.000 4.570 4.570 0.000 0.000 0.277 101 c C 2.876 176.816 174.090 -0.250 0.000 1.262 101 c CA 1.267 57.482 56.329 -0.190 0.000 1.733 101 c CB -1.109 41.299 42.510 -0.169 0.000 2.010 101 c HN 0.583 nan 8.230 nan 0.000 0.483 102 A N 0.286 122.860 122.820 -0.410 0.000 1.908 102 A HA -0.205 4.115 4.320 0.000 0.000 0.218 102 A C 2.017 179.485 177.584 -0.194 0.000 1.181 102 A CA 2.049 53.877 52.037 -0.350 0.000 0.627 102 A CB -0.743 17.988 19.000 -0.448 0.000 0.818 102 A HN 0.793 nan 8.150 nan 0.000 0.445 103 E N -0.932 119.167 120.200 -0.168 0.000 2.047 103 E HA -0.198 4.152 4.350 0.000 0.000 0.191 103 E C 2.310 178.851 176.600 -0.099 0.000 0.987 103 E CA 1.157 57.490 56.400 -0.113 0.000 0.799 103 E CB -0.202 29.442 29.700 -0.095 0.000 0.752 103 E HN 0.612 nan 8.360 nan 0.000 0.449 104 R N 0.851 121.292 120.500 -0.099 0.000 2.105 104 R HA -0.140 4.200 4.340 0.000 0.000 0.239 104 R C 2.092 178.348 176.300 -0.073 0.000 1.135 104 R CA 1.100 57.156 56.100 -0.073 0.000 0.967 104 R CB -0.026 30.237 30.300 -0.062 0.000 0.861 104 R HN 0.042 nan 8.270 nan 0.000 0.442 105 V N 0.910 120.770 119.914 -0.090 0.000 2.488 105 V HA -0.146 3.974 4.120 0.000 0.000 0.246 105 V C 2.331 178.346 176.094 -0.130 0.000 1.046 105 V CA 1.682 63.931 62.300 -0.085 0.000 1.053 105 V CB -0.388 31.391 31.823 -0.073 0.000 0.679 105 V HN 0.358 nan 8.190 nan 0.000 0.458 106 K N 0.179 120.503 120.400 -0.126 0.000 2.147 106 K HA -0.118 4.202 4.320 0.000 0.000 0.205 106 K C 2.019 178.529 176.600 -0.150 0.000 1.049 106 K CA 1.479 57.684 56.287 -0.137 0.000 0.936 106 K CB -0.162 32.277 32.500 -0.102 0.000 0.722 106 K HN 0.423 nan 8.250 nan 0.000 0.446 107 I N 0.857 121.356 120.570 -0.118 0.000 2.315 107 I HA -0.257 3.913 4.170 0.000 0.000 0.248 107 I C 2.296 178.339 176.117 -0.124 0.000 1.117 107 I CA 1.116 62.356 61.300 -0.101 0.000 1.404 107 I CB -0.165 37.795 38.000 -0.066 0.000 1.071 107 I HN 0.272 nan 8.210 nan 0.000 0.419 108 Q N 0.379 120.095 119.800 -0.140 0.000 2.119 108 Q HA -0.234 4.106 4.340 0.000 0.000 0.201 108 Q C 2.167 177.925 176.000 -0.404 0.000 0.972 108 Q CA 1.255 56.977 55.803 -0.134 0.000 0.847 108 Q CB -0.105 28.618 28.738 -0.025 0.000 0.903 108 Q HN 0.588 nan 8.270 nan 0.000 0.433 109 Q N 0.280 119.668 119.800 -0.687 0.000 2.224 109 Q HA -0.170 4.170 4.340 0.000 0.000 0.203 109 Q C 1.844 177.553 176.000 -0.486 0.000 0.970 109 Q CA 0.982 56.126 55.803 -1.099 0.000 0.865 109 Q CB 0.071 28.375 28.738 -0.722 0.000 0.922 109 Q HN 0.457 nan 8.270 nan 0.000 0.445 110 Q N -0.017 119.624 119.800 -0.265 0.000 2.245 110 Q HA -0.041 4.299 4.340 0.000 0.000 0.201 110 Q C 0.233 176.190 176.000 -0.070 0.000 0.955 110 Q CA 0.280 56.005 55.803 -0.130 0.000 0.870 110 Q CB 0.295 28.976 28.738 -0.095 0.000 0.945 110 Q HN 0.283 nan 8.270 nan 0.000 0.461 111 Q N 1.950 121.713 119.800 -0.062 0.000 2.395 111 Q HA 0.090 4.430 4.340 0.000 0.000 0.271 111 Q C -2.090 173.938 176.000 0.048 0.000 1.026 111 Q CA -1.101 54.704 55.803 0.003 0.000 0.900 111 Q CB -0.397 28.357 28.738 0.026 0.000 1.266 111 Q HN 0.149 nan 8.270 nan 0.000 0.430 112 P HA 0.077 nan 4.420 nan 0.000 0.271 112 P C 0.295 177.635 177.300 0.067 0.000 1.216 112 P CA 0.345 63.474 63.100 0.049 0.000 0.771 112 P CB 0.605 32.322 31.700 0.028 0.000 0.864 113 G N 2.279 111.120 108.800 0.069 0.000 2.143 113 G HA2 -0.362 3.598 3.960 0.000 0.000 0.248 113 G HA3 -0.362 3.598 3.960 0.000 0.000 0.248 113 G C 0.562 175.503 174.900 0.069 0.000 0.991 113 G CA 0.413 45.544 45.100 0.051 0.000 0.689 113 G HN 0.614 nan 8.290 nan 0.000 0.522 114 Y N 0.694 120.988 120.300 -0.009 0.000 2.224 114 Y HA 0.075 4.625 4.550 0.000 0.000 0.289 114 Y C 2.717 178.609 175.900 -0.013 0.000 1.146 114 Y CA 2.306 60.401 58.100 -0.009 0.000 1.182 114 Y CB -0.238 38.216 38.460 -0.010 0.000 0.983 114 Y HN 0.471 nan 8.280 nan 0.000 0.524 115 A N -0.215 122.546 122.820 -0.098 0.000 2.019 115 A HA -0.158 4.162 4.320 0.000 0.000 0.219 115 A C 1.353 178.826 177.584 -0.185 0.000 1.164 115 A CA 1.828 53.761 52.037 -0.173 0.000 0.644 115 A CB -0.470 18.507 19.000 -0.038 0.000 0.805 115 A HN 0.568 nan 8.150 nan 0.000 0.449 116 D N -0.828 119.494 120.400 -0.130 0.000 2.388 116 D HA 0.146 4.786 4.640 0.000 0.000 0.221 116 D C 1.294 177.521 176.300 -0.123 0.000 1.133 116 D CA -0.099 53.836 54.000 -0.109 0.000 0.831 116 D CB 0.330 41.095 40.800 -0.059 0.000 0.962 116 D HN 0.428 nan 8.370 nan 0.000 0.502 117 L N 0.347 121.460 121.223 -0.184 0.000 2.240 117 L HA -0.099 4.241 4.340 0.000 0.000 0.211 117 L C 1.565 178.339 176.870 -0.160 0.000 1.106 117 L CA 1.192 55.946 54.840 -0.145 0.000 0.793 117 L CB 0.261 42.219 42.059 -0.169 0.000 0.927 117 L HN 0.034 nan 8.230 nan 0.000 0.446 118 E N -0.580 119.481 120.200 -0.232 0.000 4.234 118 E HA -0.425 3.925 4.350 0.000 0.000 0.187 118 E C 0.306 176.731 176.600 -0.291 0.000 1.237 118 E CA 1.792 58.019 56.400 -0.288 0.000 2.362 118 E CB -1.308 28.175 29.700 -0.363 0.000 1.813 118 E HN 0.669 nan 8.360 nan 0.000 0.402 119 H N 2.246 121.270 119.070 -0.077 0.000 2.998 119 H HA 0.225 4.781 4.556 0.000 0.000 0.241 119 H C -0.525 174.775 175.328 -0.047 0.000 1.852 119 H CA 0.096 56.112 56.048 -0.053 0.000 1.419 119 H CB 0.152 29.894 29.762 -0.033 0.000 1.793 119 H HN 0.032 nan 8.280 nan 0.000 0.553 120 K N 2.219 122.623 120.400 0.008 0.000 2.312 120 K HA 0.049 4.369 4.320 0.000 0.000 0.287 120 K C 0.319 176.965 176.600 0.076 0.000 1.062 120 K CA -0.369 55.935 56.287 0.028 0.000 0.934 120 K CB 1.414 33.872 32.500 -0.071 0.000 1.027 120 K HN 0.566 nan 8.250 nan 0.000 0.478 121 E N 3.960 124.218 120.200 0.096 0.000 2.392 121 E HA -0.050 4.300 4.350 0.000 0.000 0.264 121 E C -0.628 176.001 176.600 0.049 0.000 1.024 121 E CA -0.150 56.285 56.400 0.057 0.000 0.903 121 E CB 0.648 30.373 29.700 0.041 0.000 0.963 121 E HN 0.640 nan 8.360 nan 0.000 0.432 122 D N 2.355 122.766 120.400 0.019 0.000 2.531 122 D HA 0.229 4.869 4.640 0.000 0.000 0.244 122 D C -0.533 175.767 176.300 0.000 0.000 1.090 122 D CA -0.710 53.297 54.000 0.011 0.000 0.989 122 D CB 1.214 42.018 40.800 0.007 0.000 1.433 122 D HN 0.412 nan 8.370 nan 0.000 0.492 123 c N 1.102 119.718 118.600 0.028 0.000 2.548 123 c HA 0.225 4.795 4.570 0.000 0.000 0.297 123 c C 2.095 176.301 174.090 0.194 0.000 1.422 123 c CA -0.447 55.934 56.329 0.087 0.000 1.785 123 c CB -1.265 41.254 42.510 0.014 0.000 2.593 123 c HN 0.464 nan 8.230 nan 0.000 0.545 124 V N 1.198 121.135 119.914 0.039 0.000 2.295 124 V HA -0.225 3.895 4.120 0.000 0.000 0.246 124 V C 2.611 178.594 176.094 -0.185 0.000 1.049 124 V CA 2.286 64.546 62.300 -0.066 0.000 1.024 124 V CB -0.447 31.202 31.823 -0.290 0.000 0.648 124 V HN 0.689 nan 8.190 nan 0.000 0.447 125 E N -0.025 120.034 120.200 -0.235 0.000 2.085 125 E HA -0.287 4.063 4.350 0.000 0.000 0.194 125 E C 2.126 178.515 176.600 -0.350 0.000 0.994 125 E CA 1.706 57.905 56.400 -0.336 0.000 0.801 125 E CB 0.030 29.563 29.700 -0.279 0.000 0.743 125 E HN 0.660 nan 8.360 nan 0.000 0.453 126 E N -0.162 120.011 120.200 -0.045 0.000 2.106 126 E HA -0.136 4.214 4.350 0.000 0.000 0.192 126 E C 1.551 178.337 176.600 0.309 0.000 0.984 126 E CA 0.848 57.342 56.400 0.156 0.000 0.806 126 E CB -0.323 29.561 29.700 0.307 0.000 0.750 126 E HN 0.292 nan 8.360 nan 0.000 0.458 127 F N -0.014 120.058 119.950 0.204 0.000 2.146 127 F HA -0.086 4.441 4.527 0.000 0.000 0.298 127 F C 1.659 177.610 175.800 0.251 0.000 1.096 127 F CA 1.236 59.288 58.000 0.086 0.000 1.275 127 F CB -0.342 38.680 39.000 0.036 0.000 1.008 127 F HN 0.013 nan 8.300 nan 0.000 0.480 128 F N -0.654 119.220 119.950 -0.127 0.000 2.171 128 F HA -0.257 4.271 4.527 0.000 0.000 0.300 128 F C 2.632 178.422 175.800 -0.016 0.000 1.090 128 F CA 0.868 58.771 58.000 -0.162 0.000 1.293 128 F CB -0.448 38.502 39.000 -0.083 0.000 1.013 128 F HN 0.028 nan 8.300 nan 0.000 0.486 129 H N 0.002 119.185 119.070 0.189 0.000 2.353 129 H HA -0.176 4.380 4.556 0.000 0.000 0.300 129 H C 2.350 177.753 175.328 0.126 0.000 1.090 129 H CA 1.161 57.294 56.048 0.141 0.000 1.327 129 H CB -0.826 29.007 29.762 0.118 0.000 1.383 129 H HN 0.263 nan 8.280 nan 0.000 0.508 130 L N 0.239 121.581 121.223 0.199 0.000 1.994 130 L HA -0.233 4.107 4.340 0.000 0.000 0.208 130 L C 2.337 179.231 176.870 0.040 0.000 1.071 130 L CA 1.565 56.480 54.840 0.124 0.000 0.745 130 L CB -0.150 41.941 42.059 0.053 0.000 0.892 130 L HN 0.204 nan 8.230 nan 0.000 0.431 131 Q N -0.654 119.025 119.800 -0.202 0.000 2.135 131 Q HA -0.291 4.049 4.340 0.000 0.000 0.204 131 Q C 2.017 177.938 176.000 -0.132 0.000 0.981 131 Q CA 2.035 57.667 55.803 -0.284 0.000 0.856 131 Q CB -0.414 27.962 28.738 -0.603 0.000 0.902 131 Q HN 0.586 nan 8.270 nan 0.000 0.425 132 H N -1.314 117.686 119.070 -0.117 0.000 2.353 132 H HA -0.169 4.387 4.556 0.000 0.000 0.300 132 H C 1.665 176.966 175.328 -0.045 0.000 1.090 132 H CA 1.978 57.981 56.048 -0.075 0.000 1.327 132 H CB -0.389 29.376 29.762 0.004 0.000 1.383 132 H HN 0.411 nan 8.280 nan 0.000 0.508 133 Y N 0.588 120.833 120.300 -0.091 0.000 2.145 133 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 133 Y C 2.144 177.927 175.900 -0.195 0.000 1.145 133 Y CA 1.863 59.885 58.100 -0.131 0.000 1.148 133 Y CB -0.597 37.854 38.460 -0.015 0.000 0.981 133 Y HN 0.222 nan 8.280 nan 0.000 0.507 134 L N -0.068 120.965 121.223 -0.316 0.000 2.017 134 L HA -0.237 4.103 4.340 0.000 0.000 0.208 134 L C 2.238 178.852 176.870 -0.427 0.000 1.073 134 L CA 1.638 56.246 54.840 -0.386 0.000 0.745 134 L CB -0.739 41.252 42.059 -0.114 0.000 0.894 134 L HN 0.194 nan 8.230 nan 0.000 0.432 135 D N -0.406 119.791 120.400 -0.338 0.000 2.097 135 D HA -0.155 4.485 4.640 0.000 0.000 0.195 135 D C 2.186 178.253 176.300 -0.388 0.000 0.989 135 D CA 1.737 55.549 54.000 -0.313 0.000 0.827 135 D CB -0.298 40.347 40.800 -0.257 0.000 0.966 135 D HN 0.245 nan 8.370 nan 0.000 0.456 136 T N 0.492 114.753 114.554 -0.489 0.000 2.803 136 T HA -0.126 4.224 4.350 0.000 0.000 0.269 136 T C 1.856 176.274 174.700 -0.469 0.000 1.052 136 T CA 1.483 63.306 62.100 -0.461 0.000 1.136 136 T CB -0.075 68.502 68.868 -0.484 0.000 0.864 136 T HN 0.215 nan 8.240 nan 0.000 0.467 137 A N 1.311 123.727 122.820 -0.674 0.000 1.911 137 A HA 0.031 4.351 4.320 0.000 0.000 0.212 137 A C 2.588 179.729 177.584 -0.739 0.000 1.189 137 A CA 1.530 53.028 52.037 -0.898 0.000 0.639 137 A CB -0.769 17.220 19.000 -1.686 0.000 0.839 137 A HN 0.576 nan 8.150 nan 0.000 0.449 138 T N -2.457 111.758 114.554 -0.564 0.000 2.937 138 T HA 0.221 4.571 4.350 0.000 0.000 0.260 138 T C 1.991 176.583 174.700 -0.180 0.000 1.051 138 T CA 1.303 63.234 62.100 -0.282 0.000 1.141 138 T CB -0.473 68.302 68.868 -0.156 0.000 0.879 138 T HN 0.460 nan 8.240 nan 0.000 0.459 139 A N 3.556 126.247 122.820 -0.215 0.000 1.873 139 A HA -0.017 4.303 4.320 0.000 0.000 0.218 139 A C 0.827 178.300 177.584 -0.185 0.000 1.193 139 A CA 1.655 53.577 52.037 -0.191 0.000 0.629 139 A CB -1.763 17.110 19.000 -0.211 0.000 0.826 139 A HN 0.607 nan 8.150 nan 0.000 0.447 140 P HA -0.071 nan 4.420 nan 0.000 0.230 140 P C 1.087 178.338 177.300 -0.081 0.000 1.158 140 P CA 0.909 63.927 63.100 -0.138 0.000 0.769 140 P CB -0.021 31.602 31.700 -0.130 0.000 0.807 141 R N -1.378 119.084 120.500 -0.063 0.000 2.225 141 R HA 0.126 4.466 4.340 0.000 0.000 0.194 141 R C 2.200 178.532 176.300 0.053 0.000 0.957 141 R CA -0.174 55.926 56.100 0.000 0.000 1.042 141 R CB -0.583 29.727 30.300 0.017 0.000 1.004 141 R HN 0.048 nan 8.270 nan 0.000 0.509 142 L N 0.591 121.856 121.223 0.070 0.000 1.971 142 L HA -0.179 4.161 4.340 0.000 0.000 0.215 142 L C 1.601 178.640 176.870 0.281 0.000 1.072 142 L CA 1.945 56.886 54.840 0.168 0.000 0.758 142 L CB -0.561 41.622 42.059 0.206 0.000 0.889 142 L HN 0.024 nan 8.230 nan 0.000 0.433 143 F N 0.436 120.372 119.950 -0.024 0.000 2.307 143 F HA -0.176 4.351 4.527 0.000 0.000 0.301 143 F C 2.081 177.871 175.800 -0.016 0.000 1.076 143 F CA 1.267 59.255 58.000 -0.020 0.000 1.383 143 F CB -1.301 37.687 39.000 -0.021 0.000 1.055 143 F HN 0.306 nan 8.300 nan 0.000 0.526 144 D N -0.584 119.909 120.400 0.156 0.000 2.310 144 D HA -0.102 4.539 4.640 0.000 0.000 0.212 144 D C 1.902 178.225 176.300 0.038 0.000 0.965 144 D CA 0.780 54.825 54.000 0.075 0.000 0.879 144 D CB -0.059 40.773 40.800 0.054 0.000 0.921 144 D HN 0.061 nan 8.370 nan 0.000 0.510 145 K N -0.146 120.277 120.400 0.038 0.000 2.374 145 K HA 0.206 4.526 4.320 0.000 0.000 0.196 145 K C 0.411 176.996 176.600 -0.026 0.000 1.023 145 K CA 0.061 56.353 56.287 0.008 0.000 1.103 145 K CB 0.905 33.416 32.500 0.018 0.000 0.848 145 K HN 0.226 nan 8.250 nan 0.000 0.528 146 L N 0.557 121.743 121.223 -0.060 0.000 2.331 146 L HA 0.355 4.695 4.340 0.000 0.000 0.268 146 L C 0.360 177.157 176.870 -0.122 0.000 1.015 146 L CA -1.020 53.740 54.840 -0.133 0.000 0.807 146 L CB 1.028 42.913 42.059 -0.290 0.000 1.293 146 L HN -0.229 nan 8.230 nan 0.000 0.451 147 K N 0.000 120.324 120.400 -0.127 0.000 0.000 147 K HA 0.000 4.320 4.320 0.000 0.000 0.000 147 K CA 0.000 56.230 56.287 -0.095 0.000 0.000 147 K CB 0.000 32.456 32.500 -0.073 0.000 0.000 147 K HN 0.000 nan 8.250 nan 0.000 0.000