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_D 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 0.000 177.261 177.300 -0.066 0.000 1.155 66 P CA 0.000 62.701 63.100 -0.666 0.000 0.800 66 P CB 0.000 30.687 31.700 -1.688 0.000 0.726 67 Q N 0.873 120.705 119.800 0.053 0.000 2.334 67 Q HA 0.256 4.596 4.340 0.000 0.000 0.249 67 Q C -0.771 175.068 176.000 -0.269 0.000 0.909 67 Q CA -0.295 55.497 55.803 -0.018 0.000 0.823 67 Q CB 2.565 31.303 28.738 -0.000 0.000 1.353 67 Q HN 0.556 nan 8.270 nan 0.000 0.433 68 R N 1.489 121.498 120.500 -0.819 0.000 2.570 68 R HA 0.204 4.544 4.340 0.000 0.000 0.277 68 R C -0.311 175.622 176.300 -0.612 0.000 1.039 68 R CA 0.506 55.856 56.100 -1.250 0.000 1.065 68 R CB 0.594 29.847 30.300 -1.746 0.000 0.964 68 R HN 0.550 nan 8.270 nan 0.000 0.428 69 S N 2.276 117.693 115.700 -0.472 0.000 2.686 69 S HA 0.013 4.484 4.470 0.000 0.000 0.270 69 S C 1.239 175.668 174.600 -0.285 0.000 1.194 69 S CA -0.803 57.197 58.200 -0.333 0.000 0.990 69 S CB 1.513 64.606 63.200 -0.178 0.000 1.029 69 S HN 0.597 nan 8.310 nan 0.000 0.560 70 V N 0.478 120.262 119.914 -0.216 0.000 2.453 70 V HA -0.145 3.975 4.120 0.000 0.000 0.252 70 V C 0.896 176.917 176.094 -0.122 0.000 1.068 70 V CA 1.973 64.178 62.300 -0.159 0.000 1.070 70 V CB -0.482 31.268 31.823 -0.121 0.000 0.664 70 V HN 0.853 nan 8.190 nan 0.000 0.461 71 E N -1.118 119.020 120.200 -0.104 0.000 3.254 71 E HA 0.460 4.810 4.350 0.000 0.000 0.184 71 E C 0.112 176.690 176.600 -0.037 0.000 0.967 71 E CA 0.467 56.832 56.400 -0.058 0.000 1.311 71 E CB 0.935 30.623 29.700 -0.019 0.000 1.071 71 E HN 0.610 nan 8.360 nan 0.000 0.456 72 G N 0.537 109.270 108.800 -0.111 0.000 2.341 72 G HA2 0.154 4.114 3.960 0.000 0.000 0.293 72 G HA3 0.154 4.114 3.960 0.000 0.000 0.293 72 G C -2.122 172.675 174.900 -0.173 0.000 1.298 72 G CA -1.149 43.924 45.100 -0.045 0.000 0.868 72 G HN 0.044 nan 8.290 nan 0.000 0.540 73 W N -0.055 121.316 121.300 0.119 0.000 2.433 73 W HA 0.757 5.418 4.660 0.000 0.000 0.315 73 W C 0.204 176.838 176.519 0.191 0.000 1.087 73 W CA -0.668 56.758 57.345 0.136 0.000 1.205 73 W CB 1.432 30.963 29.460 0.119 0.000 1.288 73 W HN 0.322 nan 8.180 nan 0.000 0.504 74 I N 4.163 124.979 120.570 0.411 0.000 2.404 74 I HA 0.343 4.513 4.170 0.000 0.000 0.293 74 I C -0.286 176.019 176.117 0.314 0.000 0.992 74 I CA -0.910 60.567 61.300 0.295 0.000 1.149 74 I CB 0.940 39.113 38.000 0.287 0.000 1.315 74 I HN 0.132 nan 8.210 nan 0.000 0.446 75 L N 5.504 126.820 121.223 0.155 0.000 2.322 75 L HA 0.466 4.806 4.340 0.000 0.000 0.279 75 L C -0.740 176.176 176.870 0.076 0.000 1.036 75 L CA -0.583 54.311 54.840 0.090 0.000 0.807 75 L CB 1.514 43.540 42.059 -0.055 0.000 1.226 75 L HN 0.415 nan 8.230 nan 0.000 0.433 76 F N 2.643 122.553 119.950 -0.068 0.000 2.443 76 F HA 0.583 5.110 4.527 0.000 0.000 0.335 76 F C -0.485 175.295 175.800 -0.033 0.000 1.104 76 F CA -0.611 57.348 58.000 -0.068 0.000 1.013 76 F CB 1.499 40.436 39.000 -0.105 0.000 1.136 76 F HN -0.018 nan 8.300 nan 0.000 0.470 77 V N 5.101 124.675 119.914 -0.566 0.000 2.419 77 V HA 0.317 4.437 4.120 0.000 0.000 0.287 77 V C -0.235 175.623 176.094 -0.394 0.000 1.017 77 V CA -0.631 61.483 62.300 -0.311 0.000 0.844 77 V CB 1.397 33.161 31.823 -0.099 0.000 1.011 77 V HN 0.901 nan 8.190 nan 0.000 0.429 78 T N 0.219 114.621 114.554 -0.252 0.000 2.927 78 T HA 0.671 5.021 4.350 0.000 0.000 0.281 78 T C 0.879 175.555 174.700 -0.039 0.000 0.998 78 T CA 0.078 62.103 62.100 -0.125 0.000 1.019 78 T CB 1.641 70.496 68.868 -0.020 0.000 1.061 78 T HN 1.902 nan 8.240 nan 0.000 0.518 79 G N 0.283 109.079 108.800 -0.008 0.000 2.248 79 G HA2 -0.114 3.846 3.960 0.000 0.000 0.263 79 G HA3 -0.114 3.846 3.960 0.000 0.000 0.263 79 G C -0.189 174.721 174.900 0.017 0.000 1.082 79 G CA -0.162 44.942 45.100 0.008 0.000 0.863 79 G HN 1.002 nan 8.290 nan 0.000 0.495 80 V N -0.060 119.859 119.914 0.009 0.000 2.644 80 V HA 0.510 4.630 4.120 0.000 0.000 0.295 80 V C 0.798 176.918 176.094 0.043 0.000 1.053 80 V CA -0.900 61.417 62.300 0.029 0.000 0.987 80 V CB 1.673 33.494 31.823 -0.003 0.000 1.006 80 V HN 0.513 nan 8.190 nan 0.000 0.472 81 H N 2.372 121.439 119.070 -0.005 0.000 2.646 81 H HA 0.389 4.945 4.556 0.000 0.000 0.325 81 H C 1.224 176.556 175.328 0.007 0.000 1.075 81 H CA 0.733 56.779 56.048 -0.003 0.000 1.421 81 H CB 1.463 31.224 29.762 -0.001 0.000 1.461 81 H HN 0.904 nan 8.280 nan 0.000 0.525 82 E N 3.187 123.151 120.200 -0.393 0.000 2.219 82 E HA -0.112 4.238 4.350 0.000 0.000 0.198 82 E C 0.766 177.401 176.600 0.059 0.000 0.998 82 E CA 1.737 58.036 56.400 -0.169 0.000 0.818 82 E CB -0.595 28.930 29.700 -0.293 0.000 0.741 82 E HN 0.834 nan 8.360 nan 0.000 0.477 83 E N -1.161 119.125 120.200 0.142 0.000 2.325 83 E HA 0.717 5.067 4.350 0.000 0.000 0.248 83 E C -0.411 176.317 176.600 0.214 0.000 0.912 83 E CA -0.272 56.259 56.400 0.218 0.000 0.782 83 E CB 0.739 30.594 29.700 0.257 0.000 1.264 83 E HN 1.565 nan 8.360 nan 0.000 0.417 84 A N 1.724 124.624 122.820 0.134 0.000 1.819 84 A HA 0.571 4.891 4.320 0.000 0.000 0.279 84 A C 0.094 177.718 177.584 0.068 0.000 1.037 84 A CA 0.025 52.120 52.037 0.097 0.000 0.917 84 A CB -0.122 18.944 19.000 0.110 0.000 1.193 84 A HN 1.384 nan 8.150 nan 0.000 0.343 85 T N -1.303 113.280 114.554 0.049 0.000 2.922 85 T HA 0.764 5.114 4.350 0.000 0.000 0.281 85 T C 1.464 176.191 174.700 0.044 0.000 1.005 85 T CA 1.194 63.314 62.100 0.034 0.000 0.982 85 T CB 1.114 69.991 68.868 0.016 0.000 1.158 85 T HN 2.019 nan 8.240 nan 0.000 0.566 86 E N 0.049 120.272 120.200 0.038 0.000 2.722 86 E HA -0.411 3.939 4.350 0.000 0.000 0.245 86 E C 2.171 178.837 176.600 0.111 0.000 1.004 86 E CA 4.429 60.867 56.400 0.064 0.000 1.405 86 E CB -2.205 27.523 29.700 0.046 0.000 1.325 86 E HN 1.239 nan 8.360 nan 0.000 0.479 87 E N 1.059 121.307 120.200 0.079 0.000 2.171 87 E HA -0.217 4.134 4.350 0.000 0.000 0.197 87 E C 1.983 178.643 176.600 0.099 0.000 0.997 87 E CA 1.891 58.336 56.400 0.076 0.000 0.810 87 E CB -0.985 28.728 29.700 0.023 0.000 0.738 87 E HN 0.850 nan 8.360 nan 0.000 0.467 88 D N -0.297 120.153 120.400 0.084 0.000 2.097 88 D HA -0.041 4.599 4.640 0.000 0.000 0.197 88 D C 1.826 178.197 176.300 0.118 0.000 0.984 88 D CA 1.244 55.291 54.000 0.078 0.000 0.826 88 D CB -0.101 40.733 40.800 0.057 0.000 0.973 88 D HN 0.485 nan 8.370 nan 0.000 0.460 89 I N 0.089 120.751 120.570 0.153 0.000 2.353 89 I HA -0.184 3.986 4.170 0.000 0.000 0.248 89 I C 2.237 178.540 176.117 0.309 0.000 1.119 89 I CA 0.975 62.418 61.300 0.239 0.000 1.417 89 I CB -0.353 37.755 38.000 0.179 0.000 1.078 89 I HN 0.141 nan 8.210 nan 0.000 0.421 90 H N 1.065 120.225 119.070 0.149 0.000 2.353 90 H HA -0.170 4.386 4.556 0.000 0.000 0.300 90 H C 1.608 177.034 175.328 0.164 0.000 1.090 90 H CA 1.783 57.917 56.048 0.143 0.000 1.327 90 H CB 0.046 29.857 29.762 0.082 0.000 1.383 90 H HN 0.339 nan 8.280 nan 0.000 0.508 91 D N -0.024 120.554 120.400 0.297 0.000 2.123 91 D HA -0.106 4.534 4.640 0.000 0.000 0.200 91 D C 2.436 178.824 176.300 0.147 0.000 0.976 91 D CA 1.572 55.691 54.000 0.197 0.000 0.831 91 D CB 0.186 41.050 40.800 0.107 0.000 0.974 91 D HN 0.465 nan 8.370 nan 0.000 0.469 92 K N 0.852 121.302 120.400 0.084 0.000 2.026 92 K HA -0.146 4.174 4.320 0.000 0.000 0.208 92 K C 1.922 178.515 176.600 -0.011 0.000 1.048 92 K CA 1.199 57.455 56.287 -0.052 0.000 0.929 92 K CB -1.354 30.998 32.500 -0.247 0.000 0.713 92 K HN 0.107 nan 8.250 nan 0.000 0.439 93 F N 0.676 120.737 119.950 0.186 0.000 2.615 93 F HA 0.257 4.784 4.527 0.000 0.000 0.297 93 F C 2.789 178.809 175.800 0.366 0.000 1.124 93 F CA 0.093 58.253 58.000 0.267 0.000 1.451 93 F CB -0.357 38.709 39.000 0.110 0.000 1.103 93 F HN 0.262 nan 8.300 nan 0.000 0.569 94 A N 0.524 123.583 122.820 0.399 0.000 1.884 94 A HA -0.278 4.042 4.320 0.000 0.000 0.219 94 A C 1.962 179.705 177.584 0.266 0.000 1.197 94 A CA 2.099 54.332 52.037 0.327 0.000 0.637 94 A CB -0.853 18.327 19.000 0.300 0.000 0.827 94 A HN 0.437 nan 8.150 nan 0.000 0.450 95 E N -1.802 118.496 120.200 0.164 0.000 2.516 95 E HA -0.075 4.275 4.350 0.000 0.000 0.199 95 E C 0.236 176.654 176.600 -0.302 0.000 1.069 95 E CA 0.473 56.812 56.400 -0.101 0.000 0.876 95 E CB -0.140 29.412 29.700 -0.247 0.000 0.843 95 E HN 0.880 nan 8.360 nan 0.000 0.530 96 Y N -0.729 119.611 120.300 0.067 0.000 2.481 96 Y HA 0.396 4.946 4.550 0.000 0.000 0.247 96 Y C 0.893 176.711 175.900 -0.136 0.000 1.151 96 Y CA -0.114 57.955 58.100 -0.051 0.000 1.238 96 Y CB 1.438 39.839 38.460 -0.098 0.000 1.179 96 Y HN -0.009 nan 8.280 nan 0.000 0.524 97 G N -0.718 108.174 108.800 0.153 0.000 2.352 97 G HA2 0.100 4.060 3.960 0.000 0.000 0.302 97 G HA3 0.100 4.060 3.960 0.000 0.000 0.302 97 G C -1.865 173.202 174.900 0.278 0.000 1.370 97 G CA -1.131 44.061 45.100 0.153 0.000 0.918 97 G HN -0.271 nan 8.290 nan 0.000 0.610 98 E N -0.406 119.932 120.200 0.229 0.000 2.265 98 E HA 0.411 4.761 4.350 0.000 0.000 0.272 98 E C 0.753 177.500 176.600 0.244 0.000 1.067 98 E CA -0.316 56.211 56.400 0.211 0.000 0.900 98 E CB 0.368 30.162 29.700 0.157 0.000 1.017 98 E HN 0.497 nan 8.360 nan 0.000 0.431 99 I N 5.589 126.243 120.570 0.140 0.000 2.452 99 I HA 0.142 4.313 4.170 0.000 0.000 0.287 99 I C 1.797 177.906 176.117 -0.013 0.000 1.079 99 I CA -0.137 61.143 61.300 -0.033 0.000 1.387 99 I CB 1.013 38.838 38.000 -0.290 0.000 1.404 99 I HN 0.436 nan 8.210 nan 0.000 0.522 100 K N 3.537 123.937 120.400 -0.001 0.000 2.228 100 K HA 0.118 4.438 4.320 0.000 0.000 0.202 100 K C 0.266 176.863 176.600 -0.005 0.000 1.051 100 K CA 0.769 57.072 56.287 0.026 0.000 0.960 100 K CB -0.143 32.393 32.500 0.059 0.000 0.743 100 K HN 0.546 nan 8.250 nan 0.000 0.458 101 N N -0.568 118.098 118.700 -0.057 0.000 2.636 101 N HA 0.369 5.109 4.740 0.000 0.000 0.261 101 N C -1.759 173.696 175.510 -0.091 0.000 1.195 101 N CA -0.470 52.556 53.050 -0.040 0.000 0.902 101 N CB 1.656 40.162 38.487 0.032 0.000 1.627 101 N HN -0.177 nan 8.380 nan 0.000 0.491 102 I N 1.297 121.822 120.570 -0.075 0.000 2.619 102 I HA 0.305 4.475 4.170 0.000 0.000 0.292 102 I C -1.031 175.047 176.117 -0.066 0.000 1.100 102 I CA -0.556 60.697 61.300 -0.079 0.000 1.043 102 I CB 2.097 40.035 38.000 -0.105 0.000 1.239 102 I HN 0.435 nan 8.210 nan 0.000 0.420 103 H N 5.103 124.151 119.070 -0.036 0.000 2.505 103 H HA 0.615 5.171 4.556 0.000 0.000 0.338 103 H C -1.181 174.121 175.328 -0.043 0.000 1.057 103 H CA -0.453 55.590 56.048 -0.009 0.000 1.202 103 H CB 2.132 31.920 29.762 0.044 0.000 1.466 103 H HN 0.372 nan 8.280 nan 0.000 0.499 104 L N 4.302 125.526 121.223 0.002 0.000 2.462 104 L HA 0.396 4.736 4.340 0.000 0.000 0.255 104 L C -1.152 175.650 176.870 -0.113 0.000 1.076 104 L CA -0.575 54.217 54.840 -0.079 0.000 0.920 104 L CB 0.053 42.074 42.059 -0.062 0.000 1.214 104 L HN 0.577 nan 8.230 nan 0.000 0.472 105 N N 3.127 121.699 118.700 -0.213 0.000 2.503 105 N HA 0.543 5.283 4.740 0.000 0.000 0.267 105 N C -0.754 174.647 175.510 -0.182 0.000 1.214 105 N CA -0.135 52.811 53.050 -0.173 0.000 0.959 105 N CB 1.262 39.642 38.487 -0.179 0.000 1.142 105 N HN 0.331 nan 8.380 nan 0.000 0.455 106 L N 0.049 121.222 121.223 -0.083 0.000 2.322 106 L HA 0.338 4.678 4.340 0.000 0.000 0.269 106 L C 0.625 177.486 176.870 -0.014 0.000 1.012 106 L CA -0.803 54.007 54.840 -0.051 0.000 0.815 106 L CB 0.804 42.840 42.059 -0.038 0.000 1.295 106 L HN 0.404 nan 8.230 nan 0.000 0.438 107 D N 1.094 121.502 120.400 0.013 0.000 2.389 107 D HA 0.039 4.679 4.640 0.000 0.000 0.247 107 D C 0.361 176.679 176.300 0.030 0.000 1.128 107 D CA -0.094 53.929 54.000 0.039 0.000 0.884 107 D CB 1.108 41.948 40.800 0.067 0.000 1.194 107 D HN 0.372 nan 8.370 nan 0.000 0.441 108 R N 3.196 123.716 120.500 0.032 0.000 2.334 108 R HA 0.057 4.397 4.340 0.000 0.000 0.220 108 R C 1.494 177.807 176.300 0.022 0.000 0.917 108 R CA 0.035 56.149 56.100 0.023 0.000 1.073 108 R CB 0.426 30.742 30.300 0.028 0.000 1.056 108 R HN 0.494 nan 8.270 nan 0.000 0.506 109 R N 0.220 120.739 120.500 0.031 0.000 2.197 109 R HA -0.018 4.322 4.340 0.000 0.000 0.188 109 R C 1.945 178.269 176.300 0.040 0.000 1.015 109 R CA 1.219 57.338 56.100 0.031 0.000 1.132 109 R CB 0.053 30.374 30.300 0.035 0.000 1.134 109 R HN 0.127 nan 8.270 nan 0.000 0.560 110 T N -2.993 111.602 114.554 0.069 0.000 2.770 110 T HA 0.179 4.529 4.350 0.000 0.000 0.258 110 T C 1.522 176.249 174.700 0.044 0.000 1.039 110 T CA 1.378 63.553 62.100 0.125 0.000 1.143 110 T CB 0.120 69.140 68.868 0.254 0.000 0.866 110 T HN 0.456 nan 8.240 nan 0.000 0.428 111 G N -0.225 108.581 108.800 0.011 0.000 2.253 111 G HA2 -0.131 3.829 3.960 0.000 0.000 0.209 111 G HA3 -0.131 3.829 3.960 0.000 0.000 0.209 111 G C 0.035 174.837 174.900 -0.163 0.000 0.997 111 G CA -0.093 44.940 45.100 -0.112 0.000 0.640 111 G HN 0.616 nan 8.290 nan 0.000 0.496 112 Y N 0.682 120.966 120.300 -0.028 0.000 2.240 112 Y HA 0.611 5.161 4.550 0.000 0.000 0.341 112 Y C 1.664 177.531 175.900 -0.054 0.000 1.326 112 Y CA -0.528 57.548 58.100 -0.039 0.000 1.569 112 Y CB 0.259 38.692 38.460 -0.046 0.000 1.426 112 Y HN 0.119 nan 8.280 nan 0.000 0.587 113 L N 1.152 122.442 121.223 0.111 0.000 2.439 113 L HA 0.076 4.416 4.340 0.000 0.000 0.269 113 L C 1.244 178.095 176.870 -0.031 0.000 1.179 113 L CA -0.207 54.629 54.840 -0.008 0.000 0.828 113 L CB 0.495 42.538 42.059 -0.028 0.000 1.106 113 L HN 0.603 nan 8.230 nan 0.000 0.467 114 K N 1.458 121.791 120.400 -0.112 0.000 2.366 114 K HA 0.052 4.372 4.320 0.000 0.000 0.198 114 K C 1.013 177.600 176.600 -0.022 0.000 1.044 114 K CA 1.044 57.290 56.287 -0.069 0.000 0.973 114 K CB 0.035 32.471 32.500 -0.107 0.000 0.767 114 K HN 0.897 nan 8.250 nan 0.000 0.475 115 G N -1.116 107.634 108.800 -0.083 0.000 2.168 115 G HA2 -0.221 3.740 3.960 0.000 0.000 0.197 115 G HA3 -0.221 3.740 3.960 0.000 0.000 0.197 115 G C -0.289 174.628 174.900 0.028 0.000 0.997 115 G CA 0.168 45.260 45.100 -0.013 0.000 0.658 115 G HN 0.372 nan 8.290 nan 0.000 0.513 116 Y N -1.165 119.082 120.300 -0.089 0.000 2.638 116 Y HA 0.883 5.433 4.550 0.000 0.000 0.339 116 Y C -0.304 175.487 175.900 -0.182 0.000 1.084 116 Y CA -0.857 57.109 58.100 -0.224 0.000 1.068 116 Y CB 1.516 39.795 38.460 -0.303 0.000 1.294 116 Y HN 0.528 nan 8.280 nan 0.000 0.480 117 T N 1.497 115.987 114.554 -0.108 0.000 2.885 117 T HA 0.627 4.977 4.350 0.000 0.000 0.322 117 T C -2.033 172.628 174.700 -0.064 0.000 1.387 117 T CA -0.604 61.451 62.100 -0.074 0.000 1.041 117 T CB 1.064 69.877 68.868 -0.091 0.000 1.287 117 T HN 0.732 nan 8.240 nan 0.000 0.491 118 L N 2.847 124.092 121.223 0.036 0.000 2.334 118 L HA 0.883 5.224 4.340 0.000 0.000 0.272 118 L C -0.638 176.167 176.870 -0.108 0.000 1.020 118 L CA -0.797 54.055 54.840 0.021 0.000 0.812 118 L CB 2.116 44.262 42.059 0.145 0.000 1.264 118 L HN 0.429 nan 8.230 nan 0.000 0.439 119 V N 1.277 121.068 119.914 -0.206 0.000 2.524 119 V HA 0.339 4.459 4.120 0.000 0.000 0.297 119 V C -0.667 175.242 176.094 -0.308 0.000 1.035 119 V CA -0.632 61.426 62.300 -0.404 0.000 0.867 119 V CB 1.788 33.098 31.823 -0.855 0.000 1.004 119 V HN 0.746 nan 8.190 nan 0.000 0.426 120 E N 3.486 123.533 120.200 -0.256 0.000 2.151 120 E HA 0.562 4.912 4.350 0.000 0.000 0.275 120 E C -1.633 174.858 176.600 -0.182 0.000 0.936 120 E CA -0.437 55.901 56.400 -0.103 0.000 0.777 120 E CB 1.242 30.946 29.700 0.007 0.000 1.108 120 E HN 0.585 nan 8.360 nan 0.000 0.401 121 Y N 1.760 122.146 120.300 0.142 0.000 2.568 121 Y HA 0.141 4.691 4.550 0.000 0.000 0.327 121 Y C 1.193 177.229 175.900 0.228 0.000 1.163 121 Y CA -0.727 57.470 58.100 0.162 0.000 1.219 121 Y CB 1.161 39.726 38.460 0.176 0.000 1.308 121 Y HN 0.599 nan 8.280 nan 0.000 0.503 122 E N 0.332 120.780 120.200 0.413 0.000 2.060 122 E HA -0.008 4.342 4.350 0.000 0.000 0.189 122 E C 0.150 177.021 176.600 0.450 0.000 0.974 122 E CA 1.074 57.671 56.400 0.328 0.000 0.808 122 E CB -0.027 29.810 29.700 0.228 0.000 0.768 122 E HN 0.631 nan 8.360 nan 0.000 0.453 123 T N -2.896 111.888 114.554 0.383 0.000 2.912 123 T HA 0.221 4.571 4.350 0.000 0.000 0.288 123 T C 0.730 175.461 174.700 0.052 0.000 1.030 123 T CA -0.654 61.630 62.100 0.307 0.000 1.020 123 T CB 0.749 69.725 68.868 0.179 0.000 1.056 123 T HN 0.161 nan 8.240 nan 0.000 0.480 124 Y N 1.912 121.918 120.300 -0.490 0.000 2.102 124 Y HA -0.212 4.338 4.550 0.000 0.000 0.280 124 Y C 2.694 178.444 175.900 -0.251 0.000 1.178 124 Y CA 2.242 59.883 58.100 -0.765 0.000 1.146 124 Y CB -0.055 37.943 38.460 -0.770 0.000 0.968 124 Y HN 0.766 nan 8.280 nan 0.000 0.504 125 K N 0.162 120.628 120.400 0.109 0.000 2.009 125 K HA -0.268 4.052 4.320 0.000 0.000 0.210 125 K C 1.973 178.584 176.600 0.018 0.000 1.049 125 K CA 2.186 58.525 56.287 0.086 0.000 0.929 125 K CB -0.244 32.284 32.500 0.047 0.000 0.714 125 K HN 0.655 nan 8.250 nan 0.000 0.440 126 E N -0.384 119.790 120.200 -0.045 0.000 2.274 126 E HA -0.109 4.241 4.350 0.000 0.000 0.194 126 E C 1.716 178.059 176.600 -0.429 0.000 0.996 126 E CA 0.851 57.127 56.400 -0.207 0.000 0.840 126 E CB -0.026 29.524 29.700 -0.250 0.000 0.772 126 E HN 0.281 nan 8.360 nan 0.000 0.491 127 A N 1.607 124.322 122.820 -0.175 0.000 1.855 127 A HA -0.167 4.153 4.320 0.000 0.000 0.213 127 A C 2.245 179.792 177.584 -0.062 0.000 1.195 127 A CA 1.233 53.293 52.037 0.038 0.000 0.610 127 A CB -0.524 18.696 19.000 0.366 0.000 0.837 127 A HN 0.260 nan 8.150 nan 0.000 0.444 128 Q N -0.428 119.372 119.800 -0.000 0.000 2.135 128 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 128 Q C 2.158 178.111 176.000 -0.079 0.000 0.981 128 Q CA 1.554 57.332 55.803 -0.042 0.000 0.856 128 Q CB -0.325 28.521 28.738 0.180 0.000 0.902 128 Q HN 0.634 nan 8.270 nan 0.000 0.425 129 A N 0.563 123.360 122.820 -0.040 0.000 1.883 129 A HA -0.146 4.174 4.320 0.000 0.000 0.217 129 A C 2.214 179.695 177.584 -0.171 0.000 1.186 129 A CA 1.769 53.818 52.037 0.019 0.000 0.624 129 A CB -0.897 18.188 19.000 0.141 0.000 0.822 129 A HN 0.530 nan 8.150 nan 0.000 0.444 130 A N -1.329 121.263 122.820 -0.381 0.000 2.066 130 A HA 0.064 4.384 4.320 0.000 0.000 0.218 130 A C 2.181 179.539 177.584 -0.377 0.000 1.157 130 A CA 1.515 53.106 52.037 -0.744 0.000 0.670 130 A CB -0.434 18.479 19.000 -0.144 0.000 0.804 130 A HN 0.590 nan 8.150 nan 0.000 0.453 131 M N -0.871 118.568 119.600 -0.268 0.000 2.098 131 M HA -0.134 4.346 4.480 0.000 0.000 0.262 131 M C 1.952 178.122 176.300 -0.217 0.000 1.072 131 M CA 1.923 57.059 55.300 -0.272 0.000 1.133 131 M CB -0.050 32.263 32.600 -0.478 0.000 1.344 131 M HN 0.349 nan 8.290 nan 0.000 0.414 132 E N 0.026 120.118 120.200 -0.180 0.000 2.110 132 E HA -0.100 4.250 4.350 0.000 0.000 0.193 132 E C 1.777 178.322 176.600 -0.091 0.000 0.988 132 E CA 1.487 57.825 56.400 -0.103 0.000 0.804 132 E CB -0.583 29.089 29.700 -0.046 0.000 0.745 132 E HN 0.689 nan 8.360 nan 0.000 0.458 133 G N -0.369 108.340 108.800 -0.152 0.000 2.402 133 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 133 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 133 G C 1.343 176.173 174.900 -0.118 0.000 1.162 133 G CA 0.515 45.567 45.100 -0.079 0.000 0.777 133 G HN 0.220 nan 8.290 nan 0.000 0.539 134 L N -0.304 120.770 121.223 -0.248 0.000 2.781 134 L HA 0.248 4.588 4.340 0.000 0.000 0.245 134 L C 0.584 177.368 176.870 -0.144 0.000 1.118 134 L CA -0.360 54.346 54.840 -0.223 0.000 0.918 134 L CB 0.262 42.061 42.059 -0.433 0.000 1.246 134 L HN 0.049 nan 8.230 nan 0.000 0.526 135 N N 1.750 120.380 118.700 -0.116 0.000 2.380 135 N HA 0.107 4.847 4.740 0.000 0.000 0.292 135 N C 0.850 176.324 175.510 -0.060 0.000 1.302 135 N CA 1.278 54.280 53.050 -0.080 0.000 1.007 135 N CB 0.036 38.469 38.487 -0.089 0.000 1.408 135 N HN 0.377 nan 8.380 nan 0.000 0.487 136 G N 1.762 110.531 108.800 -0.052 0.000 2.227 136 G HA2 -0.179 3.781 3.960 0.000 0.000 0.168 136 G HA3 -0.179 3.781 3.960 0.000 0.000 0.168 136 G C -0.276 174.601 174.900 -0.038 0.000 1.006 136 G CA -0.504 44.574 45.100 -0.037 0.000 0.684 136 G HN 0.529 nan 8.290 nan 0.000 0.489 137 Q N 1.036 120.804 119.800 -0.054 0.000 2.317 137 Q HA 0.482 4.822 4.340 0.000 0.000 0.229 137 Q C -0.048 175.924 176.000 -0.047 0.000 0.984 137 Q CA -0.313 55.459 55.803 -0.052 0.000 0.911 137 Q CB 0.814 29.510 28.738 -0.070 0.000 1.217 137 Q HN 0.337 nan 8.270 nan 0.000 0.501 138 D N -0.167 120.209 120.400 -0.040 0.000 2.380 138 D HA 0.240 4.880 4.640 0.000 0.000 0.254 138 D C 0.558 176.833 176.300 -0.042 0.000 1.288 138 D CA -0.261 53.719 54.000 -0.034 0.000 1.008 138 D CB 0.689 41.468 40.800 -0.035 0.000 1.099 138 D HN 0.268 nan 8.370 nan 0.000 0.537 139 L N -1.076 120.125 121.223 -0.035 0.000 3.147 139 L HA 0.237 4.577 4.340 0.000 0.000 0.166 139 L C 0.568 177.391 176.870 -0.077 0.000 1.146 139 L CA 0.145 54.959 54.840 -0.043 0.000 0.858 139 L CB 0.221 42.273 42.059 -0.013 0.000 1.500 139 L HN 0.264 nan 8.230 nan 0.000 0.547 140 M N -0.225 119.298 119.600 -0.128 0.000 2.963 140 M HA 0.588 5.068 4.480 0.000 0.000 0.350 140 M C 0.344 176.426 176.300 -0.364 0.000 1.253 140 M CA 0.354 55.473 55.300 -0.302 0.000 0.856 140 M CB 0.391 32.697 32.600 -0.490 0.000 1.356 140 M HN 0.410 nan 8.290 nan 0.000 0.510 141 G N 1.168 109.887 108.800 -0.135 0.000 1.894 141 G HA2 -0.115 3.845 3.960 0.000 0.000 0.076 141 G HA3 -0.115 3.845 3.960 0.000 0.000 0.076 141 G C -0.744 174.161 174.900 0.009 0.000 0.954 141 G CA -0.588 44.486 45.100 -0.043 0.000 1.214 141 G HN 0.505 nan 8.290 nan 0.000 0.409 142 Q N 2.466 122.302 119.800 0.061 0.000 2.469 142 Q HA 0.339 4.679 4.340 0.000 0.000 0.279 142 Q C -2.379 173.634 176.000 0.021 0.000 1.097 142 Q CA -0.324 55.503 55.803 0.041 0.000 0.951 142 Q CB 0.348 29.116 28.738 0.051 0.000 1.297 142 Q HN 0.434 nan 8.270 nan 0.000 0.465 143 P HA 0.254 nan 4.420 nan 0.000 0.278 143 P C -0.246 177.052 177.300 -0.002 0.000 1.238 143 P CA -0.356 62.741 63.100 -0.005 0.000 0.794 143 P CB 0.649 32.344 31.700 -0.008 0.000 0.955 144 I N -1.283 119.279 120.570 -0.012 0.000 2.499 144 I HA 0.505 4.675 4.170 0.000 0.000 0.296 144 I C -0.083 176.026 176.117 -0.012 0.000 0.992 144 I CA -0.542 60.754 61.300 -0.007 0.000 1.297 144 I CB 1.345 39.344 38.000 -0.002 0.000 1.410 144 I HN 0.093 nan 8.210 nan 0.000 0.507 145 S N 3.637 119.332 115.700 -0.008 0.000 2.525 145 S HA 0.671 5.141 4.470 0.000 0.000 0.290 145 S C -0.475 174.121 174.600 -0.007 0.000 1.152 145 S CA -0.558 57.637 58.200 -0.009 0.000 1.072 145 S CB 1.702 64.904 63.200 0.004 0.000 1.027 145 S HN 0.479 nan 8.310 nan 0.000 0.500 146 V N 4.089 123.990 119.914 -0.022 0.000 2.488 146 V HA 0.446 4.566 4.120 0.000 0.000 0.293 146 V C -1.161 174.867 176.094 -0.110 0.000 1.027 146 V CA -0.791 61.491 62.300 -0.030 0.000 0.862 146 V CB 1.536 33.363 31.823 0.007 0.000 1.008 146 V HN 0.817 nan 8.190 nan 0.000 0.428 147 D N 1.791 122.144 120.400 -0.078 0.000 2.585 147 D HA 0.539 5.179 4.640 0.000 0.000 0.254 147 D C -0.635 175.597 176.300 -0.112 0.000 1.067 147 D CA -0.563 53.346 54.000 -0.153 0.000 1.090 147 D CB 0.984 41.776 40.800 -0.013 0.000 1.408 147 D HN 0.427 nan 8.370 nan 0.000 0.554 148 W N -0.091 121.231 121.300 0.037 0.000 2.158 148 W HA 0.172 4.832 4.660 0.000 0.000 0.339 148 W C 1.412 177.923 176.519 -0.013 0.000 1.294 148 W CA -0.710 56.655 57.345 0.033 0.000 1.231 148 W CB 0.502 29.986 29.460 0.040 0.000 1.143 148 W HN 0.405 nan 8.180 nan 0.000 0.571 149 C N 2.474 121.909 119.300 0.224 0.000 2.564 149 C HA 0.192 4.652 4.460 0.000 0.000 0.281 149 C C 0.815 175.541 174.990 -0.440 0.000 1.314 149 C CA 0.210 59.109 59.018 -0.199 0.000 1.706 149 C CB -0.976 26.573 27.740 -0.319 0.000 2.109 149 C HN 0.463 nan 8.230 nan 0.000 0.502 150 F N 0.585 120.587 119.950 0.087 0.000 2.541 150 F HA 0.648 5.175 4.527 0.000 0.000 0.331 150 F C 0.158 175.968 175.800 0.017 0.000 1.057 150 F CA -0.575 57.433 58.000 0.013 0.000 0.975 150 F CB 1.402 40.385 39.000 -0.029 0.000 1.246 150 F HN 0.134 nan 8.300 nan 0.000 0.484 151 V N -2.395 117.638 119.914 0.199 0.000 3.216 151 V HA 0.903 5.023 4.120 0.000 0.000 0.302 151 V C -0.292 175.842 176.094 0.067 0.000 1.286 151 V CA -1.556 60.801 62.300 0.095 0.000 1.048 151 V CB 0.534 32.405 31.823 0.079 0.000 1.081 151 V HN 1.023 nan 8.190 nan 0.000 0.442 152 R N 0.583 121.106 120.500 0.038 0.000 2.747 152 R HA 0.783 5.123 4.340 0.000 0.000 0.278 152 R C 0.998 177.311 176.300 0.022 0.000 1.153 152 R CA 0.366 56.479 56.100 0.022 0.000 1.206 152 R CB -0.523 29.788 30.300 0.019 0.000 1.161 152 R HN 2.235 nan 8.270 nan 0.000 0.589 153 G N 0.477 109.283 108.800 0.011 0.000 2.466 153 G HA2 0.418 4.378 3.960 0.000 0.000 0.279 153 G HA3 0.418 4.378 3.960 0.000 0.000 0.279 153 G C -1.404 173.503 174.900 0.012 0.000 1.410 153 G CA 0.124 45.229 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