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 2j0q_1_G DATA FIRST_RESID 66 DATA SEQUENCE PQRSVEGWIL FVTGVHEEAT EEDIHDKFAE YGEIKNIHLN LDRRTGYLKG DATA SEQUENCE YTLVEYETYK EAQAAMEGLN GQDLMGQPIS VDWCFVRGP 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 66 P HA 0.000 nan 4.420 nan 0.000 0.216 66 P C 0.000 177.262 177.300 -0.063 0.000 1.155 66 P CA 0.000 62.710 63.100 -0.650 0.000 0.800 66 P CB 0.000 30.717 31.700 -1.639 0.000 0.726 67 Q N 0.862 120.694 119.800 0.053 0.000 2.334 67 Q HA 0.256 4.596 4.340 0.000 0.000 0.249 67 Q C -0.769 175.076 176.000 -0.258 0.000 0.909 67 Q CA -0.296 55.499 55.803 -0.014 0.000 0.823 67 Q CB 2.583 31.321 28.738 0.001 0.000 1.353 67 Q HN 0.557 nan 8.270 nan 0.000 0.433 68 R N 1.474 121.491 120.500 -0.805 0.000 2.585 68 R HA 0.203 4.543 4.340 0.000 0.000 0.275 68 R C -0.305 175.635 176.300 -0.600 0.000 1.018 68 R CA 0.509 55.872 56.100 -1.229 0.000 1.072 68 R CB 0.594 29.859 30.300 -1.725 0.000 0.953 68 R HN 0.551 nan 8.270 nan 0.000 0.419 69 S N 2.264 117.689 115.700 -0.457 0.000 2.686 69 S HA 0.013 4.483 4.470 0.000 0.000 0.270 69 S C 1.241 175.673 174.600 -0.279 0.000 1.194 69 S CA -0.795 57.211 58.200 -0.324 0.000 0.990 69 S CB 1.508 64.606 63.200 -0.169 0.000 1.029 69 S HN 0.598 nan 8.310 nan 0.000 0.560 70 V N 0.496 120.282 119.914 -0.212 0.000 2.453 70 V HA -0.149 3.971 4.120 0.000 0.000 0.252 70 V C 0.933 176.953 176.094 -0.122 0.000 1.068 70 V CA 1.982 64.187 62.300 -0.158 0.000 1.070 70 V CB -0.482 31.270 31.823 -0.119 0.000 0.664 70 V HN 0.853 nan 8.190 nan 0.000 0.461 71 E N -1.138 119.000 120.200 -0.103 0.000 3.254 71 E HA 0.459 4.809 4.350 0.000 0.000 0.184 71 E C 0.136 176.714 176.600 -0.036 0.000 0.967 71 E CA 0.468 56.834 56.400 -0.057 0.000 1.311 71 E CB 0.959 30.648 29.700 -0.019 0.000 1.071 71 E HN 0.616 nan 8.360 nan 0.000 0.456 72 G N 0.547 109.281 108.800 -0.109 0.000 2.341 72 G HA2 0.165 4.126 3.960 0.000 0.000 0.293 72 G HA3 0.165 4.126 3.960 0.000 0.000 0.293 72 G C -2.137 172.665 174.900 -0.164 0.000 1.298 72 G CA -1.140 43.936 45.100 -0.040 0.000 0.868 72 G HN 0.044 nan 8.290 nan 0.000 0.540 73 W N -0.055 121.317 121.300 0.120 0.000 2.478 73 W HA 0.759 5.419 4.660 0.000 0.000 0.318 73 W C 0.169 176.802 176.519 0.189 0.000 1.062 73 W CA -0.676 56.750 57.345 0.136 0.000 1.210 73 W CB 1.476 31.008 29.460 0.119 0.000 1.325 73 W HN 0.320 nan 8.180 nan 0.000 0.496 74 I N 4.170 124.986 120.570 0.411 0.000 2.404 74 I HA 0.349 4.519 4.170 0.000 0.000 0.293 74 I C -0.307 175.999 176.117 0.315 0.000 0.992 74 I CA -0.908 60.568 61.300 0.294 0.000 1.149 74 I CB 0.929 39.100 38.000 0.285 0.000 1.315 74 I HN 0.130 nan 8.210 nan 0.000 0.446 75 L N 5.574 126.891 121.223 0.157 0.000 2.322 75 L HA 0.470 4.810 4.340 0.000 0.000 0.279 75 L C -0.730 176.185 176.870 0.074 0.000 1.036 75 L CA -0.591 54.306 54.840 0.094 0.000 0.807 75 L CB 1.565 43.596 42.059 -0.047 0.000 1.226 75 L HN 0.415 nan 8.230 nan 0.000 0.433 76 F N 2.809 122.719 119.950 -0.066 0.000 2.421 76 F HA 0.589 5.116 4.527 0.000 0.000 0.337 76 F C -0.462 175.318 175.800 -0.032 0.000 1.105 76 F CA -0.599 57.360 58.000 -0.067 0.000 1.049 76 F CB 1.502 40.440 39.000 -0.103 0.000 1.139 76 F HN -0.010 nan 8.300 nan 0.000 0.479 77 V N 5.061 124.634 119.914 -0.567 0.000 2.419 77 V HA 0.309 4.429 4.120 0.000 0.000 0.287 77 V C -0.238 175.622 176.094 -0.391 0.000 1.017 77 V CA -0.637 61.476 62.300 -0.311 0.000 0.844 77 V CB 1.390 33.154 31.823 -0.099 0.000 1.011 77 V HN 0.907 nan 8.190 nan 0.000 0.429 78 T N 0.205 114.610 114.554 -0.249 0.000 2.927 78 T HA 0.668 5.018 4.350 0.000 0.000 0.281 78 T C 0.903 175.580 174.700 -0.039 0.000 0.998 78 T CA 0.097 62.123 62.100 -0.123 0.000 1.019 78 T CB 1.631 70.488 68.868 -0.018 0.000 1.061 78 T HN 1.913 nan 8.240 nan 0.000 0.518 79 G N 0.210 109.005 108.800 -0.008 0.000 2.248 79 G HA2 -0.119 3.841 3.960 0.000 0.000 0.263 79 G HA3 -0.119 3.841 3.960 0.000 0.000 0.263 79 G C -0.175 174.735 174.900 0.018 0.000 1.082 79 G CA -0.160 44.945 45.100 0.008 0.000 0.863 79 G HN 0.998 nan 8.290 nan 0.000 0.495 80 V N -0.066 119.853 119.914 0.010 0.000 2.644 80 V HA 0.508 4.628 4.120 0.000 0.000 0.295 80 V C 0.809 176.930 176.094 0.045 0.000 1.053 80 V CA -0.877 61.441 62.300 0.029 0.000 0.987 80 V CB 1.654 33.475 31.823 -0.003 0.000 1.006 80 V HN 0.506 nan 8.190 nan 0.000 0.472 81 H N 2.370 121.436 119.070 -0.006 0.000 2.646 81 H HA 0.390 4.946 4.556 0.000 0.000 0.325 81 H C 1.219 176.551 175.328 0.007 0.000 1.075 81 H CA 0.728 56.774 56.048 -0.004 0.000 1.421 81 H CB 1.461 31.222 29.762 -0.001 0.000 1.461 81 H HN 0.902 nan 8.280 nan 0.000 0.525 82 E N 3.183 123.147 120.200 -0.395 0.000 2.219 82 E HA -0.115 4.235 4.350 0.000 0.000 0.198 82 E C 0.767 177.399 176.600 0.053 0.000 0.998 82 E CA 1.749 58.045 56.400 -0.174 0.000 0.818 82 E CB -0.606 28.916 29.700 -0.297 0.000 0.741 82 E HN 0.834 nan 8.360 nan 0.000 0.477 83 E N -1.159 119.122 120.200 0.134 0.000 2.402 83 E HA 0.716 5.066 4.350 0.000 0.000 0.244 83 E C -0.406 176.323 176.600 0.214 0.000 0.945 83 E CA -0.267 56.262 56.400 0.216 0.000 0.774 83 E CB 0.726 30.578 29.700 0.255 0.000 1.296 83 E HN 1.569 nan 8.360 nan 0.000 0.414 84 A N 1.716 124.616 122.820 0.134 0.000 1.819 84 A HA 0.570 4.891 4.320 0.000 0.000 0.279 84 A C 0.089 177.714 177.584 0.068 0.000 1.037 84 A CA 0.022 52.117 52.037 0.097 0.000 0.917 84 A CB -0.131 18.936 19.000 0.111 0.000 1.193 84 A HN 1.376 nan 8.150 nan 0.000 0.343 85 T N -1.314 113.269 114.554 0.049 0.000 2.937 85 T HA 0.768 5.119 4.350 0.000 0.000 0.283 85 T C 1.455 176.181 174.700 0.044 0.000 1.012 85 T CA 1.171 63.291 62.100 0.034 0.000 0.997 85 T CB 1.140 70.017 68.868 0.016 0.000 1.136 85 T HN 2.019 nan 8.240 nan 0.000 0.551 86 E N 0.073 120.297 120.200 0.038 0.000 2.722 86 E HA -0.413 3.938 4.350 0.000 0.000 0.245 86 E C 2.167 178.834 176.600 0.112 0.000 1.004 86 E CA 4.431 60.870 56.400 0.065 0.000 1.405 86 E CB -2.203 27.525 29.700 0.047 0.000 1.325 86 E HN 1.242 nan 8.360 nan 0.000 0.479 87 E N 1.068 121.317 120.200 0.080 0.000 2.171 87 E HA -0.219 4.131 4.350 0.000 0.000 0.197 87 E C 1.985 178.646 176.600 0.101 0.000 0.997 87 E CA 1.897 58.344 56.400 0.078 0.000 0.810 87 E CB -0.995 28.719 29.700 0.024 0.000 0.738 87 E HN 0.849 nan 8.360 nan 0.000 0.467 88 D N -0.287 120.163 120.400 0.084 0.000 2.117 88 D HA -0.044 4.596 4.640 0.000 0.000 0.198 88 D C 1.825 178.195 176.300 0.118 0.000 0.982 88 D CA 1.249 55.296 54.000 0.079 0.000 0.828 88 D CB -0.106 40.729 40.800 0.058 0.000 0.967 88 D HN 0.488 nan 8.370 nan 0.000 0.464 89 I N 0.074 120.736 120.570 0.153 0.000 2.353 89 I HA -0.184 3.986 4.170 0.000 0.000 0.248 89 I C 2.242 178.544 176.117 0.308 0.000 1.119 89 I CA 0.975 62.419 61.300 0.239 0.000 1.417 89 I CB -0.350 37.757 38.000 0.179 0.000 1.078 89 I HN 0.140 nan 8.210 nan 0.000 0.421 90 H N 1.040 120.200 119.070 0.149 0.000 2.353 90 H HA -0.170 4.386 4.556 0.000 0.000 0.300 90 H C 1.603 177.029 175.328 0.163 0.000 1.090 90 H CA 1.776 57.910 56.048 0.143 0.000 1.327 90 H CB 0.056 29.867 29.762 0.082 0.000 1.383 90 H HN 0.336 nan 8.280 nan 0.000 0.508 91 D N -0.028 120.549 120.400 0.295 0.000 2.123 91 D HA -0.102 4.538 4.640 0.000 0.000 0.200 91 D C 2.440 178.825 176.300 0.143 0.000 0.976 91 D CA 1.553 55.670 54.000 0.195 0.000 0.831 91 D CB 0.184 41.047 40.800 0.106 0.000 0.974 91 D HN 0.463 nan 8.370 nan 0.000 0.469 92 K N 0.847 121.294 120.400 0.079 0.000 2.026 92 K HA -0.146 4.174 4.320 0.000 0.000 0.208 92 K C 1.930 178.519 176.600 -0.018 0.000 1.048 92 K CA 1.202 57.457 56.287 -0.055 0.000 0.929 92 K CB -1.364 30.988 32.500 -0.246 0.000 0.713 92 K HN 0.107 nan 8.250 nan 0.000 0.439 93 F N 0.694 120.753 119.950 0.181 0.000 2.615 93 F HA 0.254 4.781 4.527 0.000 0.000 0.297 93 F C 2.789 178.805 175.800 0.360 0.000 1.124 93 F CA 0.103 58.259 58.000 0.259 0.000 1.451 93 F CB -0.363 38.701 39.000 0.107 0.000 1.103 93 F HN 0.263 nan 8.300 nan 0.000 0.569 94 A N 0.513 123.569 122.820 0.394 0.000 1.903 94 A HA -0.276 4.045 4.320 0.000 0.000 0.219 94 A C 1.970 179.712 177.584 0.262 0.000 1.191 94 A CA 2.090 54.321 52.037 0.324 0.000 0.638 94 A CB -0.842 18.336 19.000 0.298 0.000 0.823 94 A HN 0.437 nan 8.150 nan 0.000 0.451 95 E N -1.801 118.497 120.200 0.163 0.000 2.516 95 E HA -0.078 4.272 4.350 0.000 0.000 0.199 95 E C 0.289 176.711 176.600 -0.297 0.000 1.069 95 E CA 0.487 56.827 56.400 -0.101 0.000 0.876 95 E CB -0.139 29.413 29.700 -0.246 0.000 0.843 95 E HN 0.880 nan 8.360 nan 0.000 0.530 96 Y N -0.687 119.650 120.300 0.062 0.000 2.481 96 Y HA 0.391 4.941 4.550 0.000 0.000 0.247 96 Y C 0.907 176.724 175.900 -0.139 0.000 1.151 96 Y CA -0.087 57.980 58.100 -0.055 0.000 1.238 96 Y CB 1.420 39.819 38.460 -0.102 0.000 1.179 96 Y HN -0.012 nan 8.280 nan 0.000 0.524 97 G N -0.733 108.154 108.800 0.145 0.000 2.352 97 G HA2 0.097 4.057 3.960 0.000 0.000 0.302 97 G HA3 0.097 4.057 3.960 0.000 0.000 0.302 97 G C -1.859 173.205 174.900 0.274 0.000 1.370 97 G CA -1.135 44.053 45.100 0.146 0.000 0.918 97 G HN -0.272 nan 8.290 nan 0.000 0.610 98 E N -0.417 119.920 120.200 0.228 0.000 2.265 98 E HA 0.405 4.756 4.350 0.000 0.000 0.272 98 E C 0.760 177.509 176.600 0.247 0.000 1.067 98 E CA -0.307 56.220 56.400 0.212 0.000 0.900 98 E CB 0.362 30.157 29.700 0.157 0.000 1.017 98 E HN 0.497 nan 8.360 nan 0.000 0.431 99 I N 5.600 126.257 120.570 0.146 0.000 2.452 99 I HA 0.143 4.313 4.170 0.000 0.000 0.287 99 I C 1.799 177.911 176.117 -0.008 0.000 1.079 99 I CA -0.142 61.142 61.300 -0.026 0.000 1.387 99 I CB 1.015 38.845 38.000 -0.283 0.000 1.404 99 I HN 0.437 nan 8.210 nan 0.000 0.522 100 K N 3.522 123.923 120.400 0.002 0.000 2.167 100 K HA 0.117 4.437 4.320 0.000 0.000 0.203 100 K C 0.272 176.870 176.600 -0.004 0.000 1.052 100 K CA 0.791 57.095 56.287 0.028 0.000 0.956 100 K CB -0.141 32.395 32.500 0.060 0.000 0.735 100 K HN 0.544 nan 8.250 nan 0.000 0.451 101 N N -0.581 118.086 118.700 -0.055 0.000 2.636 101 N HA 0.376 5.116 4.740 0.000 0.000 0.261 101 N C -1.749 173.706 175.510 -0.091 0.000 1.195 101 N CA -0.475 52.551 53.050 -0.040 0.000 0.902 101 N CB 1.690 40.196 38.487 0.032 0.000 1.627 101 N HN -0.177 nan 8.380 nan 0.000 0.491 102 I N 1.273 121.798 120.570 -0.075 0.000 2.619 102 I HA 0.303 4.473 4.170 0.000 0.000 0.292 102 I C -1.040 175.038 176.117 -0.065 0.000 1.100 102 I CA -0.555 60.697 61.300 -0.079 0.000 1.043 102 I CB 2.095 40.033 38.000 -0.103 0.000 1.239 102 I HN 0.434 nan 8.210 nan 0.000 0.420 103 H N 5.130 124.178 119.070 -0.036 0.000 2.505 103 H HA 0.609 5.165 4.556 0.000 0.000 0.338 103 H C -1.170 174.131 175.328 -0.044 0.000 1.057 103 H CA -0.449 55.593 56.048 -0.009 0.000 1.202 103 H CB 2.138 31.927 29.762 0.045 0.000 1.466 103 H HN 0.374 nan 8.280 nan 0.000 0.499 104 L N 4.323 125.548 121.223 0.003 0.000 2.470 104 L HA 0.391 4.731 4.340 0.000 0.000 0.253 104 L C -1.113 175.689 176.870 -0.114 0.000 1.163 104 L CA -0.578 54.214 54.840 -0.080 0.000 0.932 104 L CB 0.008 42.030 42.059 -0.063 0.000 1.213 104 L HN 0.579 nan 8.230 nan 0.000 0.485 105 N N 2.938 121.511 118.700 -0.212 0.000 2.503 105 N HA 0.521 5.261 4.740 0.000 0.000 0.267 105 N C -0.728 174.674 175.510 -0.180 0.000 1.214 105 N CA -0.108 52.839 53.050 -0.172 0.000 0.959 105 N CB 1.178 39.560 38.487 -0.176 0.000 1.142 105 N HN 0.322 nan 8.380 nan 0.000 0.455 106 L N 0.014 121.188 121.223 -0.082 0.000 2.322 106 L HA 0.338 4.678 4.340 0.000 0.000 0.269 106 L C 0.607 177.469 176.870 -0.014 0.000 1.012 106 L CA -0.808 54.002 54.840 -0.050 0.000 0.815 106 L CB 0.812 42.849 42.059 -0.038 0.000 1.295 106 L HN 0.402 nan 8.230 nan 0.000 0.438 107 D N 1.047 121.455 120.400 0.013 0.000 2.389 107 D HA 0.045 4.685 4.640 0.000 0.000 0.247 107 D C 0.345 176.663 176.300 0.030 0.000 1.128 107 D CA -0.098 53.925 54.000 0.039 0.000 0.884 107 D CB 1.117 41.957 40.800 0.066 0.000 1.194 107 D HN 0.370 nan 8.370 nan 0.000 0.441 108 R N 3.174 123.693 120.500 0.033 0.000 2.334 108 R HA 0.062 4.402 4.340 0.000 0.000 0.220 108 R C 1.473 177.787 176.300 0.022 0.000 0.917 108 R CA 0.028 56.142 56.100 0.023 0.000 1.073 108 R CB 0.441 30.758 30.300 0.028 0.000 1.056 108 R HN 0.493 nan 8.270 nan 0.000 0.506 109 R N 0.209 120.727 120.500 0.031 0.000 2.197 109 R HA -0.017 4.323 4.340 0.000 0.000 0.188 109 R C 1.929 178.253 176.300 0.040 0.000 1.015 109 R CA 1.211 57.329 56.100 0.031 0.000 1.132 109 R CB 0.053 30.374 30.300 0.034 0.000 1.134 109 R HN 0.124 nan 8.270 nan 0.000 0.560 110 T N -2.986 111.609 114.554 0.069 0.000 2.770 110 T HA 0.180 4.531 4.350 0.000 0.000 0.258 110 T C 1.522 176.249 174.700 0.046 0.000 1.039 110 T CA 1.380 63.554 62.100 0.124 0.000 1.143 110 T CB 0.136 69.154 68.868 0.250 0.000 0.866 110 T HN 0.459 nan 8.240 nan 0.000 0.428 111 G N -0.200 108.608 108.800 0.013 0.000 2.253 111 G HA2 -0.137 3.823 3.960 0.000 0.000 0.209 111 G HA3 -0.137 3.823 3.960 0.000 0.000 0.209 111 G C 0.038 174.844 174.900 -0.157 0.000 0.997 111 G CA -0.083 44.953 45.100 -0.108 0.000 0.640 111 G HN 0.617 nan 8.290 nan 0.000 0.496 112 Y N 0.679 120.961 120.300 -0.028 0.000 2.220 112 Y HA 0.608 5.158 4.550 0.000 0.000 0.347 112 Y C 1.666 177.532 175.900 -0.055 0.000 1.311 112 Y CA -0.526 57.550 58.100 -0.040 0.000 1.593 112 Y CB 0.257 38.689 38.460 -0.047 0.000 1.419 112 Y HN 0.123 nan 8.280 nan 0.000 0.614 113 L N 1.160 122.448 121.223 0.108 0.000 2.439 113 L HA 0.074 4.415 4.340 0.000 0.000 0.269 113 L C 1.251 178.102 176.870 -0.033 0.000 1.179 113 L CA -0.206 54.628 54.840 -0.010 0.000 0.828 113 L CB 0.500 42.540 42.059 -0.031 0.000 1.106 113 L HN 0.605 nan 8.230 nan 0.000 0.467 114 K N 1.474 121.806 120.400 -0.114 0.000 2.366 114 K HA 0.047 4.368 4.320 0.000 0.000 0.198 114 K C 1.015 177.600 176.600 -0.024 0.000 1.044 114 K CA 1.052 57.297 56.287 -0.070 0.000 0.973 114 K CB 0.027 32.463 32.500 -0.105 0.000 0.767 114 K HN 0.897 nan 8.250 nan 0.000 0.475 115 G N -1.123 107.625 108.800 -0.086 0.000 2.168 115 G HA2 -0.220 3.740 3.960 0.000 0.000 0.197 115 G HA3 -0.220 3.740 3.960 0.000 0.000 0.197 115 G C -0.298 174.616 174.900 0.024 0.000 0.997 115 G CA 0.165 45.256 45.100 -0.015 0.000 0.658 115 G HN 0.373 nan 8.290 nan 0.000 0.513 116 Y N -1.181 119.063 120.300 -0.093 0.000 2.638 116 Y HA 0.879 5.429 4.550 0.000 0.000 0.339 116 Y C -0.335 175.452 175.900 -0.188 0.000 1.084 116 Y CA -0.879 57.082 58.100 -0.232 0.000 1.068 116 Y CB 1.548 39.817 38.460 -0.318 0.000 1.294 116 Y HN 0.527 nan 8.280 nan 0.000 0.480 117 T N 1.721 116.205 114.554 -0.118 0.000 2.942 117 T HA 0.609 4.959 4.350 0.000 0.000 0.327 117 T C -1.989 172.666 174.700 -0.075 0.000 1.360 117 T CA -0.594 61.457 62.100 -0.081 0.000 1.055 117 T CB 1.000 69.812 68.868 -0.095 0.000 1.261 117 T HN 0.737 nan 8.240 nan 0.000 0.485 118 L N 3.109 124.351 121.223 0.032 0.000 2.344 118 L HA 0.881 5.221 4.340 0.000 0.000 0.272 118 L C -0.580 176.223 176.870 -0.111 0.000 1.035 118 L CA -0.767 54.085 54.840 0.021 0.000 0.807 118 L CB 2.045 44.191 42.059 0.145 0.000 1.237 118 L HN 0.428 nan 8.230 nan 0.000 0.442 119 V N 1.306 121.096 119.914 -0.207 0.000 2.612 119 V HA 0.335 4.455 4.120 0.000 0.000 0.301 119 V C -0.674 175.235 176.094 -0.307 0.000 1.059 119 V CA -0.643 61.416 62.300 -0.403 0.000 0.886 119 V CB 1.811 33.125 31.823 -0.849 0.000 1.007 119 V HN 0.746 nan 8.190 nan 0.000 0.426 120 E N 3.448 123.493 120.200 -0.258 0.000 2.151 120 E HA 0.562 4.912 4.350 0.000 0.000 0.275 120 E C -1.628 174.862 176.600 -0.184 0.000 0.936 120 E CA -0.436 55.900 56.400 -0.107 0.000 0.777 120 E CB 1.251 30.954 29.700 0.006 0.000 1.108 120 E HN 0.585 nan 8.360 nan 0.000 0.401 121 Y N 1.764 122.150 120.300 0.144 0.000 2.596 121 Y HA 0.140 4.690 4.550 0.000 0.000 0.326 121 Y C 1.216 177.252 175.900 0.227 0.000 1.167 121 Y CA -0.711 57.486 58.100 0.163 0.000 1.246 121 Y CB 1.106 39.672 38.460 0.177 0.000 1.347 121 Y HN 0.600 nan 8.280 nan 0.000 0.515 122 E N 0.309 120.757 120.200 0.414 0.000 2.060 122 E HA -0.007 4.344 4.350 0.000 0.000 0.189 122 E C 0.136 177.007 176.600 0.451 0.000 0.974 122 E CA 1.080 57.676 56.400 0.327 0.000 0.808 122 E CB -0.041 29.796 29.700 0.228 0.000 0.768 122 E HN 0.635 nan 8.360 nan 0.000 0.453 123 T N -2.905 111.884 114.554 0.390 0.000 2.912 123 T HA 0.225 4.575 4.350 0.000 0.000 0.288 123 T C 0.732 175.471 174.700 0.065 0.000 1.030 123 T CA -0.652 61.640 62.100 0.320 0.000 1.020 123 T CB 0.748 69.727 68.868 0.186 0.000 1.056 123 T HN 0.157 nan 8.240 nan 0.000 0.480 124 Y N 1.858 121.868 120.300 -0.483 0.000 2.069 124 Y HA -0.211 4.339 4.550 0.001 0.000 0.278 124 Y C 2.706 178.454 175.900 -0.253 0.000 1.175 124 Y CA 2.251 59.888 58.100 -0.772 0.000 1.134 124 Y CB -0.061 37.937 38.460 -0.771 0.000 0.965 124 Y HN 0.765 nan 8.280 nan 0.000 0.498 125 K N 0.155 120.621 120.400 0.109 0.000 2.020 125 K HA -0.269 4.051 4.320 0.000 0.000 0.212 125 K C 1.966 178.577 176.600 0.019 0.000 1.050 125 K CA 2.187 58.526 56.287 0.087 0.000 0.929 125 K CB -0.241 32.288 32.500 0.048 0.000 0.714 125 K HN 0.659 nan 8.250 nan 0.000 0.443 126 E N -0.414 119.760 120.200 -0.043 0.000 2.274 126 E HA -0.104 4.246 4.350 0.000 0.000 0.194 126 E C 1.723 178.067 176.600 -0.428 0.000 0.996 126 E CA 0.838 57.115 56.400 -0.206 0.000 0.840 126 E CB -0.025 29.527 29.700 -0.247 0.000 0.772 126 E HN 0.279 nan 8.360 nan 0.000 0.491 127 A N 1.606 124.323 122.820 -0.172 0.000 1.855 127 A HA -0.169 4.151 4.320 0.000 0.000 0.213 127 A C 2.247 179.791 177.584 -0.066 0.000 1.195 127 A CA 1.248 53.312 52.037 0.045 0.000 0.610 127 A CB -0.523 18.697 19.000 0.367 0.000 0.837 127 A HN 0.260 nan 8.150 nan 0.000 0.444 128 Q N -0.437 119.357 119.800 -0.010 0.000 2.135 128 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 128 Q C 2.173 178.122 176.000 -0.085 0.000 0.981 128 Q CA 1.580 57.352 55.803 -0.053 0.000 0.856 128 Q CB -0.328 28.511 28.738 0.169 0.000 0.902 128 Q HN 0.633 nan 8.270 nan 0.000 0.425 129 A N 0.559 123.354 122.820 -0.042 0.000 1.883 129 A HA -0.148 4.172 4.320 0.000 0.000 0.217 129 A C 2.208 179.691 177.584 -0.169 0.000 1.186 129 A CA 1.783 53.831 52.037 0.018 0.000 0.624 129 A CB -0.891 18.192 19.000 0.138 0.000 0.822 129 A HN 0.529 nan 8.150 nan 0.000 0.444 130 A N -1.369 121.224 122.820 -0.379 0.000 2.066 130 A HA 0.082 4.402 4.320 0.000 0.000 0.218 130 A C 2.168 179.526 177.584 -0.377 0.000 1.157 130 A CA 1.481 53.070 52.037 -0.746 0.000 0.670 130 A CB -0.428 18.475 19.000 -0.162 0.000 0.804 130 A HN 0.591 nan 8.150 nan 0.000 0.453 131 M N -0.892 118.546 119.600 -0.270 0.000 2.098 131 M HA -0.122 4.358 4.480 0.000 0.000 0.262 131 M C 1.931 178.101 176.300 -0.217 0.000 1.072 131 M CA 1.868 57.004 55.300 -0.274 0.000 1.133 131 M CB -0.033 32.278 32.600 -0.482 0.000 1.344 131 M HN 0.342 nan 8.290 nan 0.000 0.414 132 E N 0.052 120.144 120.200 -0.180 0.000 2.110 132 E HA -0.098 4.252 4.350 0.000 0.000 0.193 132 E C 1.772 178.320 176.600 -0.088 0.000 0.988 132 E CA 1.475 57.813 56.400 -0.103 0.000 0.804 132 E CB -0.577 29.096 29.700 -0.046 0.000 0.745 132 E HN 0.688 nan 8.360 nan 0.000 0.458 133 G N -0.374 108.337 108.800 -0.147 0.000 2.402 133 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 133 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 133 G C 1.347 176.180 174.900 -0.112 0.000 1.162 133 G CA 0.503 45.561 45.100 -0.070 0.000 0.777 133 G HN 0.220 nan 8.290 nan 0.000 0.539 134 L N -0.298 120.780 121.223 -0.242 0.000 2.781 134 L HA 0.247 4.588 4.340 0.000 0.000 0.245 134 L C 0.597 177.383 176.870 -0.141 0.000 1.118 134 L CA -0.354 54.355 54.840 -0.219 0.000 0.918 134 L CB 0.254 42.057 42.059 -0.426 0.000 1.246 134 L HN 0.050 nan 8.230 nan 0.000 0.526 135 N N 1.766 120.397 118.700 -0.115 0.000 2.380 135 N HA 0.099 4.839 4.740 0.000 0.000 0.292 135 N C 0.846 176.321 175.510 -0.059 0.000 1.302 135 N CA 1.273 54.276 53.050 -0.079 0.000 1.007 135 N CB 0.012 38.446 38.487 -0.089 0.000 1.408 135 N HN 0.381 nan 8.380 nan 0.000 0.487 136 G N 1.732 110.501 108.800 -0.051 0.000 2.227 136 G HA2 -0.178 3.782 3.960 0.000 0.000 0.168 136 G HA3 -0.178 3.782 3.960 0.000 0.000 0.168 136 G C -0.272 174.605 174.900 -0.038 0.000 1.006 136 G CA -0.505 44.573 45.100 -0.037 0.000 0.684 136 G HN 0.526 nan 8.290 nan 0.000 0.489 137 Q N 1.040 120.808 119.800 -0.054 0.000 2.317 137 Q HA 0.484 4.825 4.340 0.000 0.000 0.229 137 Q C -0.061 175.911 176.000 -0.047 0.000 0.984 137 Q CA -0.298 55.474 55.803 -0.052 0.000 0.911 137 Q CB 0.800 29.497 28.738 -0.070 0.000 1.217 137 Q HN 0.339 nan 8.270 nan 0.000 0.501 138 D N -0.187 120.189 120.400 -0.040 0.000 2.414 138 D HA 0.251 4.891 4.640 0.000 0.000 0.259 138 D C 0.550 176.824 176.300 -0.043 0.000 1.269 138 D CA -0.275 53.704 54.000 -0.035 0.000 1.028 138 D CB 0.703 41.482 40.800 -0.035 0.000 1.093 138 D HN 0.266 nan 8.370 nan 0.000 0.545 139 L N -1.041 120.160 121.223 -0.037 0.000 3.383 139 L HA 0.239 4.579 4.340 0.000 0.000 0.169 139 L C 0.579 177.402 176.870 -0.079 0.000 1.161 139 L CA 0.139 54.953 54.840 -0.044 0.000 0.847 139 L CB 0.218 42.268 42.059 -0.015 0.000 1.514 139 L HN 0.266 nan 8.230 nan 0.000 0.582 140 M N -0.224 119.298 119.600 -0.130 0.000 2.963 140 M HA 0.585 5.065 4.480 0.000 0.000 0.350 140 M C 0.342 176.426 176.300 -0.361 0.000 1.253 140 M CA 0.353 55.472 55.300 -0.301 0.000 0.856 140 M CB 0.383 32.690 32.600 -0.487 0.000 1.356 140 M HN 0.414 nan 8.290 nan 0.000 0.510 141 G N 1.169 109.887 108.800 -0.137 0.000 1.894 141 G HA2 -0.114 3.846 3.960 0.000 0.000 0.076 141 G HA3 -0.114 3.846 3.960 0.000 0.000 0.076 141 G C -0.749 174.155 174.900 0.007 0.000 0.954 141 G CA -0.590 44.483 45.100 -0.046 0.000 1.214 141 G HN 0.505 nan 8.290 nan 0.000 0.409 142 Q N 2.474 122.309 119.800 0.058 0.000 2.414 142 Q HA 0.341 4.681 4.340 0.000 0.000 0.288 142 Q C -2.374 173.638 176.000 0.020 0.000 1.086 142 Q CA -0.335 55.492 55.803 0.040 0.000 0.943 142 Q CB 0.385 29.154 28.738 0.051 0.000 1.282 142 Q HN 0.433 nan 8.270 nan 0.000 0.438 143 P HA 0.251 nan 4.420 nan 0.000 0.278 143 P C -0.245 177.054 177.300 -0.002 0.000 1.238 143 P CA -0.350 62.747 63.100 -0.005 0.000 0.794 143 P CB 0.646 32.341 31.700 -0.008 0.000 0.955 144 I N -1.327 119.236 120.570 -0.012 0.000 2.499 144 I HA 0.508 4.679 4.170 0.000 0.000 0.296 144 I C -0.098 176.012 176.117 -0.011 0.000 0.992 144 I CA -0.548 60.748 61.300 -0.006 0.000 1.297 144 I CB 1.366 39.365 38.000 -0.001 0.000 1.410 144 I HN 0.092 nan 8.210 nan 0.000 0.507 145 S N 3.675 119.372 115.700 -0.006 0.000 2.525 145 S HA 0.668 5.139 4.470 0.000 0.000 0.290 145 S C -0.478 174.119 174.600 -0.005 0.000 1.152 145 S CA -0.557 57.639 58.200 -0.008 0.000 1.072 145 S CB 1.703 64.906 63.200 0.006 0.000 1.027 145 S HN 0.478 nan 8.310 nan 0.000 0.500 146 V N 4.161 124.063 119.914 -0.019 0.000 2.462 146 V HA 0.447 4.567 4.120 0.000 0.000 0.288 146 V C -1.141 174.888 176.094 -0.108 0.000 1.020 146 V CA -0.789 61.495 62.300 -0.028 0.000 0.857 146 V CB 1.510 33.337 31.823 0.007 0.000 1.013 146 V HN 0.813 nan 8.190 nan 0.000 0.431 147 D N 1.791 122.146 120.400 -0.075 0.000 2.585 147 D HA 0.536 5.177 4.640 0.000 0.000 0.254 147 D C -0.633 175.606 176.300 -0.102 0.000 1.067 147 D CA -0.561 53.350 54.000 -0.148 0.000 1.090 147 D CB 0.990 41.784 40.800 -0.010 0.000 1.408 147 D HN 0.428 nan 8.370 nan 0.000 0.554 148 W N -0.079 121.241 121.300 0.034 0.000 2.158 148 W HA 0.171 4.831 4.660 0.000 0.000 0.339 148 W C 1.405 177.913 176.519 -0.017 0.000 1.294 148 W CA -0.721 56.642 57.345 0.030 0.000 1.231 148 W CB 0.513 29.995 29.460 0.036 0.000 1.143 148 W HN 0.402 nan 8.180 nan 0.000 0.571 149 C N 2.531 121.961 119.300 0.217 0.000 2.564 149 C HA 0.178 4.638 4.460 0.000 0.000 0.281 149 C C 0.835 175.556 174.990 -0.448 0.000 1.314 149 C CA 0.218 59.109 59.018 -0.211 0.000 1.706 149 C CB -0.972 26.565 27.740 -0.338 0.000 2.109 149 C HN 0.463 nan 8.230 nan 0.000 0.502 150 F N 0.609 120.610 119.950 0.084 0.000 2.497 150 F HA 0.643 5.170 4.527 0.000 0.000 0.331 150 F C 0.151 175.959 175.800 0.014 0.000 1.060 150 F CA -0.578 57.429 58.000 0.012 0.000 0.989 150 F CB 1.366 40.348 39.000 -0.030 0.000 1.245 150 F HN 0.135 nan 8.300 nan 0.000 0.486 151 V N -2.382 117.649 119.914 0.195 0.000 3.178 151 V HA 0.899 5.019 4.120 0.000 0.000 0.302 151 V C -0.291 175.843 176.094 0.065 0.000 1.262 151 V CA -1.554 60.801 62.300 0.092 0.000 1.030 151 V CB 0.519 32.387 31.823 0.076 0.000 1.074 151 V HN 1.031 nan 8.190 nan 0.000 0.438 152 R N 0.689 121.211 120.500 0.038 0.000 2.840 152 R HA 0.781 5.121 4.340 0.000 0.000 0.282 152 R C 1.008 177.321 176.300 0.021 0.000 1.133 152 R CA 0.390 56.503 56.100 0.021 0.000 1.208 152 R CB -0.525 29.787 30.300 0.019 0.000 1.160 152 R HN 2.242 nan 8.270 nan 0.000 0.576 153 G N 0.442 109.248 108.800 0.011 0.000 2.466 153 G HA2 0.422 4.382 3.960 0.000 0.000 0.279 153 G HA3 0.422 4.382 3.960 0.000 0.000 0.279 153 G C -1.414 173.493 174.900 0.012 0.000 1.410 153 G CA 0.123 45.228 45.100 0.009 0.000 1.065 153 G HN 0.815 nan 8.290 nan 0.000 0.547 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.105 63.100 0.009 0.000 0.800 154 P CB 0.000 31.703 31.700 0.005 0.000 0.726