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 1agq_1_D DATA FIRST_RESID 41 DATA SEQUENCE GcVLTAIHLN VTDLGLGYET KEELIFRYcS GScEAAETMY DKILKNLSRS DATA SEQUENCE RRLTSDKVGQ ACcRPVAFDD DLSFLDDSLV YHILRKHSAK RcGcI 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 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 41 G C 0.000 174.888 174.900 -0.020 0.000 0.946 41 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 42 c N 1.917 120.503 118.600 -0.024 0.000 2.540 42 c HA 0.661 5.231 4.570 0.000 0.000 0.377 42 c C 0.810 174.868 174.090 -0.053 0.000 1.274 42 c CA 0.272 56.581 56.329 -0.033 0.000 1.718 42 c CB -1.777 40.715 42.510 -0.030 0.000 2.391 42 c HN 1.295 nan 8.230 nan 0.000 0.565 43 V N 5.351 125.222 119.914 -0.071 0.000 3.078 43 V HA 0.709 4.829 4.120 0.000 0.000 0.311 43 V C -0.808 175.189 176.094 -0.161 0.000 1.138 43 V CA -1.053 61.187 62.300 -0.101 0.000 1.007 43 V CB 1.710 33.479 31.823 -0.091 0.000 1.045 43 V HN 0.754 nan 8.190 nan 0.000 0.432 44 L N 2.536 123.649 121.223 -0.184 0.000 2.312 44 L HA 0.865 5.205 4.340 0.000 0.000 0.281 44 L C 0.108 176.788 176.870 -0.316 0.000 1.070 44 L CA 0.890 55.570 54.840 -0.267 0.000 0.805 44 L CB 1.476 43.405 42.059 -0.217 0.000 1.174 44 L HN 1.095 nan 8.230 nan 0.000 0.434 45 T N 3.315 117.553 114.554 -0.527 0.000 2.883 45 T HA 0.898 5.248 4.350 0.000 0.000 0.296 45 T C -1.041 173.323 174.700 -0.560 0.000 1.117 45 T CA -0.430 61.372 62.100 -0.496 0.000 1.006 45 T CB 1.776 70.315 68.868 -0.548 0.000 1.191 45 T HN 0.785 nan 8.240 nan 0.000 0.508 46 A N 1.143 123.817 122.820 -0.243 0.000 2.515 46 A HA 0.949 5.269 4.320 0.000 0.000 0.296 46 A C -1.495 176.163 177.584 0.123 0.000 1.094 46 A CA -0.825 51.163 52.037 -0.081 0.000 0.718 46 A CB 1.346 20.293 19.000 -0.088 0.000 1.307 46 A HN 0.952 nan 8.150 nan 0.000 0.408 47 I N 0.335 121.034 120.570 0.215 0.000 2.656 47 I HA 0.386 4.556 4.170 0.000 0.000 0.292 47 I C -1.099 175.142 176.117 0.208 0.000 1.144 47 I CA -0.420 61.038 61.300 0.263 0.000 1.038 47 I CB 1.747 39.948 38.000 0.335 0.000 1.244 47 I HN 0.788 nan 8.210 nan 0.000 0.420 48 H N 7.435 126.579 119.070 0.123 0.000 2.646 48 H HA 0.530 5.086 4.556 -0.000 0.000 0.325 48 H C -0.912 174.467 175.328 0.085 0.000 1.075 48 H CA 0.035 56.141 56.048 0.097 0.000 1.421 48 H CB 1.174 30.974 29.762 0.064 0.000 1.461 48 H HN 0.403 nan 8.280 nan 0.000 0.525 49 L N 2.562 123.877 121.223 0.154 0.000 2.409 49 L HA 0.289 4.629 4.340 0.000 0.000 0.255 49 L C -0.180 176.713 176.870 0.038 0.000 1.027 49 L CA -0.946 53.944 54.840 0.082 0.000 0.834 49 L CB 2.272 44.358 42.059 0.045 0.000 1.426 49 L HN 0.561 nan 8.230 nan 0.000 0.411 50 N N -1.057 117.642 118.700 -0.002 0.000 2.487 50 N HA 0.256 4.996 4.740 0.000 0.000 0.292 50 N C 0.756 176.211 175.510 -0.091 0.000 1.108 50 N CA -0.582 52.444 53.050 -0.040 0.000 0.956 50 N CB 2.377 40.843 38.487 -0.034 0.000 1.176 50 N HN 0.313 nan 8.380 nan 0.000 0.484 51 V N 1.038 120.848 119.914 -0.173 0.000 2.469 51 V HA -0.278 3.842 4.120 0.000 0.000 0.251 51 V C 2.347 178.348 176.094 -0.155 0.000 1.064 51 V CA 2.266 64.403 62.300 -0.272 0.000 1.066 51 V CB -1.022 30.418 31.823 -0.637 0.000 0.667 51 V HN 0.945 nan 8.190 nan 0.000 0.461 52 T N -2.643 111.846 114.554 -0.108 0.000 2.833 52 T HA -0.227 4.123 4.350 0.000 0.000 0.269 52 T C 1.523 176.195 174.700 -0.047 0.000 1.054 52 T CA 1.465 63.535 62.100 -0.049 0.000 1.135 52 T CB -0.466 68.381 68.868 -0.036 0.000 0.869 52 T HN 0.404 nan 8.240 nan 0.000 0.466 53 D N 1.537 121.902 120.400 -0.058 0.000 2.309 53 D HA 0.005 4.645 4.640 0.000 0.000 0.212 53 D C 1.869 178.118 176.300 -0.085 0.000 0.968 53 D CA 0.575 54.538 54.000 -0.061 0.000 0.882 53 D CB -0.231 40.536 40.800 -0.055 0.000 0.918 53 D HN 0.463 nan 8.370 nan 0.000 0.503 54 L N -0.588 120.581 121.223 -0.089 0.000 2.465 54 L HA 0.076 4.416 4.340 0.000 0.000 0.224 54 L C 1.570 178.396 176.870 -0.073 0.000 1.145 54 L CA 0.516 55.291 54.840 -0.107 0.000 0.834 54 L CB -0.494 41.519 42.059 -0.076 0.000 0.944 54 L HN 0.047 nan 8.230 nan 0.000 0.451 55 G N 0.839 109.607 108.800 -0.053 0.000 2.198 55 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 55 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 55 G C 0.543 175.405 174.900 -0.063 0.000 1.025 55 G CA 0.313 45.381 45.100 -0.055 0.000 0.769 55 G HN 0.392 nan 8.290 nan 0.000 0.507 56 L N -0.503 120.687 121.223 -0.056 0.000 2.628 56 L HA 0.443 4.783 4.340 0.000 0.000 0.229 56 L C 2.066 178.730 176.870 -0.344 0.000 1.137 56 L CA 0.480 55.236 54.840 -0.140 0.000 0.909 56 L CB 0.093 42.141 42.059 -0.019 0.000 1.137 56 L HN 0.919 nan 8.230 nan 0.000 0.470 57 G N -0.910 107.757 108.800 -0.222 0.000 2.136 57 G HA2 -0.311 3.649 3.960 0.000 0.000 0.242 57 G HA3 -0.311 3.649 3.960 0.000 0.000 0.242 57 G C -0.133 174.618 174.900 -0.247 0.000 0.989 57 G CA -0.342 44.619 45.100 -0.232 0.000 0.682 57 G HN 0.232 nan 8.290 nan 0.000 0.522 58 Y N 0.692 120.964 120.300 -0.046 0.000 2.299 58 Y HA 0.514 5.064 4.550 -0.000 0.000 0.326 58 Y C 0.944 176.838 175.900 -0.010 0.000 1.164 58 Y CA -0.640 57.450 58.100 -0.017 0.000 1.234 58 Y CB 0.935 39.404 38.460 0.015 0.000 1.219 58 Y HN 0.222 nan 8.280 nan 0.000 0.497 59 E N 1.786 122.116 120.200 0.217 0.000 2.063 59 E HA 0.391 4.741 4.350 0.000 0.000 0.265 59 E C -0.589 176.088 176.600 0.128 0.000 0.919 59 E CA -0.423 56.049 56.400 0.120 0.000 0.756 59 E CB 1.320 31.074 29.700 0.091 0.000 1.120 59 E HN 0.537 nan 8.360 nan 0.000 0.414 60 T N 1.012 115.603 114.554 0.061 0.000 2.786 60 T HA 0.228 4.578 4.350 0.000 0.000 0.316 60 T C -0.257 174.427 174.700 -0.027 0.000 1.503 60 T CA -0.604 61.512 62.100 0.028 0.000 1.019 60 T CB 1.268 70.129 68.868 -0.012 0.000 1.415 60 T HN 0.314 nan 8.240 nan 0.000 0.496 61 K N 0.409 120.797 120.400 -0.020 0.000 2.354 61 K HA 0.233 4.553 4.320 0.000 0.000 0.194 61 K C 0.574 177.147 176.600 -0.045 0.000 1.038 61 K CA -0.141 56.131 56.287 -0.025 0.000 1.052 61 K CB 0.414 32.911 32.500 -0.004 0.000 0.861 61 K HN 0.557 nan 8.250 nan 0.000 0.535 62 E N 1.894 122.050 120.200 -0.073 0.000 2.437 62 E HA -0.063 4.287 4.350 0.000 0.000 0.263 62 E C -0.639 175.892 176.600 -0.115 0.000 1.030 62 E CA 0.546 56.896 56.400 -0.083 0.000 0.934 62 E CB 0.559 30.202 29.700 -0.094 0.000 0.943 62 E HN 0.081 nan 8.360 nan 0.000 0.444 63 E N 1.923 122.092 120.200 -0.051 0.000 2.334 63 E HA 0.538 4.888 4.350 0.000 0.000 0.256 63 E C -0.949 175.647 176.600 -0.006 0.000 0.958 63 E CA -0.957 55.430 56.400 -0.023 0.000 0.821 63 E CB 1.216 30.940 29.700 0.040 0.000 1.269 63 E HN 0.280 nan 8.360 nan 0.000 0.413 64 L N -2.238 118.999 121.223 0.023 0.000 2.838 64 L HA 0.577 4.917 4.340 0.000 0.000 0.266 64 L C -1.272 175.608 176.870 0.017 0.000 1.040 64 L CA -0.880 53.987 54.840 0.045 0.000 0.906 64 L CB -0.054 42.059 42.059 0.089 0.000 1.501 64 L HN 0.582 nan 8.230 nan 0.000 0.407 65 I N 1.729 122.297 120.570 -0.004 0.000 2.355 65 I HA 0.433 4.603 4.170 0.000 0.000 0.288 65 I C -1.131 175.048 176.117 0.103 0.000 0.999 65 I CA -0.357 60.881 61.300 -0.103 0.000 1.163 65 I CB 1.717 39.558 38.000 -0.265 0.000 1.316 65 I HN 0.526 nan 8.210 nan 0.000 0.454 66 F N 7.437 127.393 119.950 0.009 0.000 2.410 66 F HA 0.564 5.091 4.527 0.001 0.000 0.349 66 F C -0.147 175.714 175.800 0.102 0.000 1.117 66 F CA -0.512 57.526 58.000 0.063 0.000 1.104 66 F CB 0.587 39.645 39.000 0.096 0.000 1.122 66 F HN 0.348 nan 8.300 nan 0.000 0.483 67 R N 6.057 126.215 120.500 -0.570 0.000 2.637 67 R HA 0.542 4.882 4.340 0.000 0.000 0.291 67 R C -1.563 174.300 176.300 -0.728 0.000 0.963 67 R CA -0.835 54.964 56.100 -0.502 0.000 0.901 67 R CB 1.774 31.882 30.300 -0.320 0.000 1.160 67 R HN 0.729 nan 8.270 nan 0.000 0.457 68 Y N -2.008 117.945 120.300 -0.579 0.000 2.644 68 Y HA 0.665 5.215 4.550 0.000 0.000 0.338 68 Y C -1.096 174.675 175.900 -0.214 0.000 1.119 68 Y CA -1.691 56.150 58.100 -0.432 0.000 1.060 68 Y CB 0.856 39.124 38.460 -0.320 0.000 1.294 68 Y HN 0.428 nan 8.280 nan 0.000 0.472 69 c N 2.605 121.193 118.600 -0.021 0.000 2.329 69 c HA 0.884 5.454 4.570 0.000 0.000 0.329 69 c C -0.307 173.821 174.090 0.062 0.000 1.275 69 c CA -0.208 56.085 56.329 -0.060 0.000 1.726 69 c CB 0.055 42.526 42.510 -0.065 0.000 2.291 69 c HN 0.889 nan 8.230 nan 0.000 0.514 70 S N 1.999 117.704 115.700 0.008 0.000 2.550 70 S HA 0.958 5.428 4.470 0.000 0.000 0.270 70 S C -0.697 173.913 174.600 0.017 0.000 1.145 70 S CA 0.155 58.395 58.200 0.066 0.000 0.852 70 S CB 1.637 64.936 63.200 0.165 0.000 1.119 70 S HN 2.246 nan 8.310 nan 0.000 0.465 71 G N 0.933 109.750 108.800 0.028 0.000 2.347 71 G HA2 0.403 4.363 3.960 0.000 0.000 0.477 71 G HA3 0.403 4.363 3.960 0.000 0.000 0.477 71 G C -0.558 174.349 174.900 0.012 0.000 1.349 71 G CA -0.286 44.821 45.100 0.012 0.000 1.000 71 G HN 1.917 nan 8.290 nan 0.000 0.605 72 S N -1.954 113.750 115.700 0.007 0.000 2.652 72 S HA 0.641 5.111 4.470 0.000 0.000 0.270 72 S C 0.014 174.616 174.600 0.002 0.000 1.243 72 S CA -0.213 57.991 58.200 0.006 0.000 0.999 72 S CB 1.860 65.063 63.200 0.005 0.000 0.973 72 S HN 1.433 nan 8.310 nan 0.000 0.544 73 c N 1.578 120.180 118.600 0.004 0.000 3.188 73 c HA 0.450 5.020 4.570 0.000 0.000 0.230 73 c C 1.194 175.286 174.090 0.003 0.000 1.239 73 c CA -0.626 55.705 56.329 0.004 0.000 1.494 73 c CB -1.230 41.285 42.510 0.009 0.000 1.798 73 c HN 1.024 nan 8.230 nan 0.000 0.458 74 E N 1.083 121.283 120.200 0.000 0.000 2.435 74 E HA 0.074 4.424 4.350 0.000 0.000 0.195 74 E C 1.075 177.674 176.600 -0.002 0.000 1.029 74 E CA 0.136 56.535 56.400 -0.002 0.000 0.865 74 E CB 0.422 30.121 29.700 -0.003 0.000 0.833 74 E HN 0.746 nan 8.360 nan 0.000 0.510 75 A N 1.452 124.272 122.820 -0.000 0.000 2.320 75 A HA 0.547 4.867 4.320 0.000 0.000 0.287 75 A C -0.105 177.482 177.584 0.005 0.000 1.181 75 A CA -0.298 51.739 52.037 0.001 0.000 0.831 75 A CB 0.595 19.595 19.000 -0.000 0.000 1.102 75 A HN 0.141 nan 8.150 nan 0.000 0.513 76 A N 2.033 124.856 122.820 0.005 0.000 2.269 76 A HA 0.458 4.778 4.320 0.000 0.000 0.302 76 A C 0.690 178.285 177.584 0.018 0.000 1.266 76 A CA -0.182 51.862 52.037 0.012 0.000 0.894 76 A CB 0.133 19.135 19.000 0.003 0.000 1.147 76 A HN 0.984 nan 8.150 nan 0.000 0.537 77 E N 2.087 122.304 120.200 0.028 0.000 2.385 77 E HA -0.012 4.338 4.350 0.000 0.000 0.194 77 E C 0.651 177.272 176.600 0.035 0.000 1.013 77 E CA 1.178 57.593 56.400 0.026 0.000 0.866 77 E CB 0.253 29.966 29.700 0.022 0.000 0.832 77 E HN 0.795 nan 8.360 nan 0.000 0.500 78 T N -3.126 111.461 114.554 0.056 0.000 2.907 78 T HA 0.287 4.637 4.350 0.000 0.000 0.290 78 T C 0.674 175.419 174.700 0.075 0.000 1.066 78 T CA -0.788 61.355 62.100 0.070 0.000 1.012 78 T CB 1.340 70.271 68.868 0.105 0.000 1.184 78 T HN -0.083 nan 8.240 nan 0.000 0.522 79 M N 0.335 119.981 119.600 0.076 0.000 2.175 79 M HA 0.076 4.556 4.480 0.000 0.000 0.264 79 M C 1.817 178.162 176.300 0.075 0.000 1.063 79 M CA 1.430 56.766 55.300 0.059 0.000 1.119 79 M CB -1.038 31.594 32.600 0.054 0.000 1.377 79 M HN 0.807 nan 8.290 nan 0.000 0.415 80 Y N 0.889 121.189 120.300 0.001 0.000 2.081 80 Y HA -0.336 4.213 4.550 -0.002 0.000 0.280 80 Y C 1.849 177.750 175.900 0.002 0.000 1.163 80 Y CA 2.403 60.505 58.100 0.002 0.000 1.135 80 Y CB -0.536 37.926 38.460 0.002 0.000 0.970 80 Y HN 0.293 nan 8.280 nan 0.000 0.498 81 D N -0.086 120.338 120.400 0.040 0.000 2.144 81 D HA -0.153 4.487 4.640 0.000 0.000 0.199 81 D C 2.045 178.297 176.300 -0.081 0.000 0.984 81 D CA 1.134 55.107 54.000 -0.045 0.000 0.834 81 D CB -0.109 40.724 40.800 0.054 0.000 0.955 81 D HN 0.329 nan 8.370 nan 0.000 0.465 82 K N 0.679 121.054 120.400 -0.042 0.000 2.057 82 K HA -0.046 4.274 4.320 0.000 0.000 0.207 82 K C 2.380 178.937 176.600 -0.071 0.000 1.049 82 K CA 0.360 56.622 56.287 -0.041 0.000 0.931 82 K CB -0.430 32.060 32.500 -0.016 0.000 0.714 82 K HN 0.282 nan 8.250 nan 0.000 0.440 83 I N 1.118 121.629 120.570 -0.099 0.000 2.179 83 I HA -0.279 3.891 4.170 0.000 0.000 0.242 83 I C 2.359 178.382 176.117 -0.156 0.000 1.088 83 I CA 1.010 62.241 61.300 -0.115 0.000 1.357 83 I CB -0.302 37.629 38.000 -0.116 0.000 1.051 83 I HN 0.048 nan 8.210 nan 0.000 0.409 84 L N 1.042 122.112 121.223 -0.256 0.000 2.042 84 L HA -0.242 4.098 4.340 0.000 0.000 0.210 84 L C 2.725 179.519 176.870 -0.126 0.000 1.076 84 L CA 1.753 56.454 54.840 -0.231 0.000 0.749 84 L CB -0.684 41.183 42.059 -0.320 0.000 0.893 84 L HN 0.376 nan 8.230 nan 0.000 0.432 85 K N -0.624 119.715 120.400 -0.101 0.000 2.057 85 K HA -0.152 4.168 4.320 0.000 0.000 0.206 85 K C 1.744 178.314 176.600 -0.050 0.000 1.050 85 K CA 1.587 57.837 56.287 -0.061 0.000 0.935 85 K CB -0.318 32.155 32.500 -0.045 0.000 0.715 85 K HN 0.188 nan 8.250 nan 0.000 0.439 86 N N 1.320 119.988 118.700 -0.054 0.000 2.106 86 N HA -0.055 4.685 4.740 0.000 0.000 0.188 86 N C 1.926 177.412 175.510 -0.040 0.000 1.029 86 N CA 1.138 54.164 53.050 -0.041 0.000 0.848 86 N CB -0.315 38.150 38.487 -0.038 0.000 1.007 86 N HN 0.168 nan 8.380 nan 0.000 0.423 87 L N 0.095 121.287 121.223 -0.052 0.000 2.083 87 L HA -0.127 4.213 4.340 0.000 0.000 0.209 87 L C 2.456 179.303 176.870 -0.038 0.000 1.083 87 L CA 0.998 55.810 54.840 -0.045 0.000 0.752 87 L CB -0.487 41.536 42.059 -0.059 0.000 0.899 87 L HN 0.185 nan 8.230 nan 0.000 0.433 88 S N -0.176 115.498 115.700 -0.043 0.000 2.368 88 S HA -0.210 4.260 4.470 0.000 0.000 0.224 88 S C 2.157 176.743 174.600 -0.024 0.000 1.029 88 S CA 1.228 59.409 58.200 -0.032 0.000 0.988 88 S CB -0.073 63.107 63.200 -0.034 0.000 0.838 88 S HN 0.233 nan 8.310 nan 0.000 0.462 89 R N 1.542 122.028 120.500 -0.024 0.000 2.115 89 R HA 0.046 4.386 4.340 0.000 0.000 0.230 89 R C 2.282 178.572 176.300 -0.015 0.000 1.111 89 R CA 1.890 57.979 56.100 -0.018 0.000 0.976 89 R CB -0.690 29.599 30.300 -0.018 0.000 0.870 89 R HN 0.563 nan 8.270 nan 0.000 0.445 90 S N -0.921 114.769 115.700 -0.017 0.000 2.593 90 S HA 0.144 4.614 4.470 0.000 0.000 0.217 90 S C 0.612 175.205 174.600 -0.013 0.000 0.966 90 S CA 0.124 58.316 58.200 -0.014 0.000 0.914 90 S CB 0.247 63.438 63.200 -0.015 0.000 0.776 90 S HN 0.264 nan 8.310 nan 0.000 0.523 91 R N 1.034 121.526 120.500 -0.014 0.000 3.875 91 R HA -0.140 4.200 4.340 0.000 0.000 0.321 91 R C 0.686 176.980 176.300 -0.011 0.000 1.196 91 R CA 0.949 57.042 56.100 -0.011 0.000 0.868 91 R CB -2.547 27.748 30.300 -0.008 0.000 1.333 91 R HN 0.673 nan 8.270 nan 0.000 0.522 92 R N -0.788 119.703 120.500 -0.014 0.000 2.236 92 R HA 0.145 4.485 4.340 0.000 0.000 0.208 92 R C 0.461 176.753 176.300 -0.013 0.000 1.036 92 R CA 0.720 56.812 56.100 -0.013 0.000 1.001 92 R CB 0.311 30.602 30.300 -0.015 0.000 0.896 92 R HN 0.104 nan 8.270 nan 0.000 0.464 93 L N 0.479 121.692 121.223 -0.017 0.000 2.362 93 L HA 0.203 4.543 4.340 0.000 0.000 0.275 93 L C 1.198 178.061 176.870 -0.012 0.000 0.998 93 L CA -0.358 54.473 54.840 -0.015 0.000 0.820 93 L CB 2.216 44.261 42.059 -0.024 0.000 1.270 93 L HN 0.076 nan 8.230 nan 0.000 0.415 94 T N -2.058 112.491 114.554 -0.007 0.000 2.939 94 T HA -0.022 4.328 4.350 0.000 0.000 0.254 94 T C 1.110 175.807 174.700 -0.004 0.000 1.041 94 T CA 0.049 62.146 62.100 -0.005 0.000 1.142 94 T CB 0.087 68.953 68.868 -0.002 0.000 0.874 94 T HN 0.383 nan 8.240 nan 0.000 0.452 95 S N 1.903 117.602 115.700 -0.002 0.000 2.715 95 S HA -0.063 4.407 4.470 0.000 0.000 0.318 95 S C 0.985 175.584 174.600 -0.001 0.000 1.242 95 S CA -0.131 58.070 58.200 0.001 0.000 1.044 95 S CB -0.542 62.661 63.200 0.005 0.000 0.760 95 S HN 0.426 nan 8.310 nan 0.000 0.501 96 D N 3.670 124.071 120.400 0.002 0.000 2.866 96 D HA -0.206 4.434 4.640 0.000 0.000 0.362 96 D C 0.393 176.692 176.300 -0.002 0.000 1.109 96 D CA 1.667 55.668 54.000 0.001 0.000 1.179 96 D CB -0.003 40.800 40.800 0.005 0.000 1.317 96 D HN 0.602 nan 8.370 nan 0.000 0.500 97 K N 0.702 121.103 120.400 0.001 0.000 3.022 97 K HA 0.267 4.587 4.320 0.000 0.000 0.178 97 K C -0.969 175.631 176.600 0.001 0.000 1.089 97 K CA -0.273 56.013 56.287 -0.002 0.000 0.916 97 K CB 1.769 34.270 32.500 0.002 0.000 1.159 97 K HN -0.006 nan 8.250 nan 0.000 0.592 98 V N 0.816 120.728 119.914 -0.003 0.000 2.611 98 V HA -0.076 4.044 4.120 0.000 0.000 0.296 98 V C 1.473 177.574 176.094 0.011 0.000 1.006 98 V CA 0.956 63.259 62.300 0.005 0.000 1.194 98 V CB -0.787 31.034 31.823 -0.003 0.000 0.871 98 V HN 0.960 nan 8.190 nan 0.000 0.470 99 G N 2.866 111.690 108.800 0.041 0.000 2.269 99 G HA2 -0.263 3.697 3.960 0.000 0.000 0.277 99 G HA3 -0.263 3.697 3.960 0.000 0.000 0.277 99 G C 0.303 175.254 174.900 0.085 0.000 1.008 99 G CA 0.578 45.726 45.100 0.080 0.000 0.774 99 G HN 0.823 nan 8.290 nan 0.000 0.511 100 Q N -0.329 119.496 119.800 0.040 0.000 2.492 100 Q HA 0.528 4.868 4.340 0.000 0.000 0.238 100 Q C 0.895 176.929 176.000 0.056 0.000 1.045 100 Q CA 0.209 56.032 55.803 0.034 0.000 0.934 100 Q CB 0.489 29.233 28.738 0.010 0.000 1.276 100 Q HN 0.787 nan 8.270 nan 0.000 0.521 101 A N 0.631 123.483 122.820 0.054 0.000 2.531 101 A HA 0.188 4.508 4.320 0.000 0.000 0.236 101 A C -0.250 177.355 177.584 0.034 0.000 1.062 101 A CA -0.208 51.859 52.037 0.050 0.000 0.760 101 A CB 0.067 19.092 19.000 0.041 0.000 0.995 101 A HN 0.718 nan 8.150 nan 0.000 0.501 102 C N 1.031 120.350 119.300 0.032 0.000 2.493 102 C HA 0.508 4.968 4.460 0.000 0.000 0.326 102 C C 0.623 175.622 174.990 0.016 0.000 1.200 102 C CA -0.893 58.141 59.018 0.027 0.000 1.739 102 C CB 0.797 28.557 27.740 0.033 0.000 2.300 102 C HN 0.932 nan 8.230 nan 0.000 0.500 103 c N 5.389 123.997 118.600 0.014 0.000 2.540 103 c HA 0.555 5.125 4.570 0.000 0.000 0.377 103 c C 0.139 174.229 174.090 0.001 0.000 1.274 103 c CA 0.164 56.494 56.329 0.001 0.000 1.718 103 c CB -1.652 40.860 42.510 0.003 0.000 2.391 103 c HN 0.859 nan 8.230 nan 0.000 0.565 104 R N 5.101 125.588 120.500 -0.021 0.000 2.836 104 R HA 0.560 4.900 4.340 0.000 0.000 0.269 104 R C -2.992 173.249 176.300 -0.099 0.000 1.010 104 R CA -2.071 54.011 56.100 -0.031 0.000 0.930 104 R CB 1.172 31.466 30.300 -0.010 0.000 1.218 104 R HN 0.365 nan 8.270 nan 0.000 0.473 105 P HA 0.060 nan 4.420 nan 0.000 0.276 105 P C 0.743 177.833 177.300 -0.350 0.000 1.230 105 P CA -0.170 62.723 63.100 -0.345 0.000 0.776 105 P CB 0.610 31.950 31.700 -0.600 0.000 0.888 106 V N -0.224 119.506 119.914 -0.307 0.000 3.528 106 V HA 0.719 4.839 4.120 0.000 0.000 0.294 106 V C 0.357 176.316 176.094 -0.226 0.000 1.404 106 V CA 0.114 62.289 62.300 -0.208 0.000 1.065 106 V CB -0.468 31.286 31.823 -0.116 0.000 0.904 106 V HN 0.562 nan 8.190 nan 0.000 0.435 107 A N -0.165 122.432 122.820 -0.372 0.000 2.604 107 A HA 0.836 5.156 4.320 0.000 0.000 0.295 107 A C -1.587 175.744 177.584 -0.421 0.000 1.067 107 A CA -0.428 51.460 52.037 -0.249 0.000 0.683 107 A CB 1.439 20.371 19.000 -0.113 0.000 1.281 107 A HN 0.182 nan 8.150 nan 0.000 0.407 108 F N 0.892 120.830 119.950 -0.019 0.000 2.538 108 F HA 0.461 4.989 4.527 0.001 0.000 0.325 108 F C 0.559 176.344 175.800 -0.024 0.000 1.066 108 F CA -0.294 57.689 58.000 -0.029 0.000 0.946 108 F CB 1.498 40.500 39.000 0.002 0.000 1.199 108 F HN 0.559 nan 8.300 nan 0.000 0.473 109 D N 0.734 121.224 120.400 0.149 0.000 2.369 109 D HA 0.036 4.676 4.640 0.000 0.000 0.241 109 D C -0.486 175.909 176.300 0.158 0.000 1.271 109 D CA 0.129 54.184 54.000 0.091 0.000 0.942 109 D CB 0.500 41.318 40.800 0.029 0.000 1.129 109 D HN 0.374 nan 8.370 nan 0.000 0.476 110 D N 0.554 121.039 120.400 0.140 0.000 2.382 110 D HA 0.034 4.674 4.640 0.000 0.000 0.240 110 D C -0.216 176.220 176.300 0.226 0.000 1.146 110 D CA 0.097 54.182 54.000 0.142 0.000 0.897 110 D CB 0.366 41.224 40.800 0.098 0.000 1.197 110 D HN 0.125 nan 8.370 nan 0.000 0.432 111 D N 0.632 121.128 120.400 0.160 0.000 2.443 111 D HA 0.067 4.707 4.640 0.000 0.000 0.239 111 D C 0.112 176.437 176.300 0.042 0.000 1.136 111 D CA -0.185 53.891 54.000 0.128 0.000 0.879 111 D CB 0.564 41.394 40.800 0.050 0.000 1.195 111 D HN 0.125 nan 8.370 nan 0.000 0.443 112 L N 1.942 123.061 121.223 -0.173 0.000 2.305 112 L HA 0.309 4.649 4.340 0.000 0.000 0.281 112 L C -0.080 176.768 176.870 -0.036 0.000 1.085 112 L CA -0.011 54.727 54.840 -0.170 0.000 0.813 112 L CB 0.920 42.682 42.059 -0.495 0.000 1.157 112 L HN 0.385 nan 8.230 nan 0.000 0.436 113 S N 4.422 120.151 115.700 0.047 0.000 2.568 113 S HA 0.923 5.393 4.470 0.000 0.000 0.293 113 S C -0.730 173.980 174.600 0.184 0.000 1.089 113 S CA -0.595 57.619 58.200 0.024 0.000 0.945 113 S CB 1.598 64.781 63.200 -0.027 0.000 1.077 113 S HN 0.730 nan 8.310 nan 0.000 0.485 114 F N -0.690 119.288 119.950 0.047 0.000 2.741 114 F HA 0.670 5.197 4.527 -0.000 0.000 0.311 114 F C -2.159 173.663 175.800 0.037 0.000 1.149 114 F CA -1.448 56.573 58.000 0.036 0.000 0.930 114 F CB 0.955 39.924 39.000 -0.051 0.000 1.312 114 F HN 0.636 nan 8.300 nan 0.000 0.450 115 L N 2.536 123.828 121.223 0.116 0.000 2.307 115 L HA 0.398 4.738 4.340 0.000 0.000 0.284 115 L C -0.802 176.138 176.870 0.117 0.000 1.023 115 L CA -0.702 54.033 54.840 -0.175 0.000 0.810 115 L CB 1.482 43.339 42.059 -0.338 0.000 1.231 115 L HN 0.912 nan 8.230 nan 0.000 0.423 116 D N 1.160 121.630 120.400 0.116 0.000 2.478 116 D HA 0.042 4.682 4.640 0.000 0.000 0.274 116 D C 0.343 176.703 176.300 0.100 0.000 1.234 116 D CA -0.394 53.758 54.000 0.252 0.000 1.069 116 D CB 0.632 41.677 40.800 0.408 0.000 1.113 116 D HN 0.321 nan 8.370 nan 0.000 0.571 117 D N -1.226 119.237 120.400 0.105 0.000 2.269 117 D HA -0.045 4.595 4.640 0.000 0.000 0.208 117 D C 1.063 177.380 176.300 0.029 0.000 0.963 117 D CA 0.778 54.809 54.000 0.051 0.000 0.864 117 D CB -0.133 40.698 40.800 0.051 0.000 0.936 117 D HN 0.256 nan 8.370 nan 0.000 0.505 118 S N 0.277 116.001 115.700 0.041 0.000 2.634 118 S HA 0.107 4.577 4.470 0.000 0.000 0.221 118 S C 0.830 175.413 174.600 -0.027 0.000 0.952 118 S CA -0.231 57.979 58.200 0.017 0.000 0.930 118 S CB 0.301 63.526 63.200 0.041 0.000 0.780 118 S HN 0.208 nan 8.310 nan 0.000 0.498 119 L N 0.786 121.972 121.223 -0.061 0.000 3.717 119 L HA -0.146 4.194 4.340 0.000 0.000 0.411 119 L C -0.567 176.164 176.870 -0.231 0.000 1.233 119 L CA 0.204 54.952 54.840 -0.153 0.000 0.917 119 L CB -2.285 39.705 42.059 -0.115 0.000 1.902 119 L HN 0.174 nan 8.230 nan 0.000 0.894 120 V N -0.228 119.555 119.914 -0.218 0.000 2.435 120 V HA 0.381 4.501 4.120 0.000 0.000 0.290 120 V C 0.309 176.077 176.094 -0.543 0.000 1.030 120 V CA -0.653 61.469 62.300 -0.296 0.000 0.881 120 V CB 1.776 33.486 31.823 -0.188 0.000 0.983 120 V HN 0.084 nan 8.190 nan 0.000 0.445 121 Y N 4.090 124.124 120.300 -0.444 0.000 2.309 121 Y HA 0.441 4.991 4.550 -0.000 0.000 0.327 121 Y C 0.695 176.088 175.900 -0.846 0.000 1.172 121 Y CA 0.169 57.962 58.100 -0.512 0.000 1.280 121 Y CB 0.560 38.840 38.460 -0.300 0.000 1.234 121 Y HN 0.572 nan 8.280 nan 0.000 0.512 122 H N 3.748 122.570 119.070 -0.414 0.000 2.806 122 H HA 0.504 5.060 4.556 -0.000 0.000 0.367 122 H C -1.133 173.872 175.328 -0.537 0.000 1.136 122 H CA -0.784 54.926 56.048 -0.563 0.000 1.178 122 H CB 2.061 31.191 29.762 -1.054 0.000 1.718 122 H HN 0.529 nan 8.280 nan 0.000 0.540 123 I N 3.501 123.977 120.570 -0.158 0.000 2.418 123 I HA 0.181 4.351 4.170 0.000 0.000 0.287 123 I C -0.277 175.813 176.117 -0.045 0.000 1.008 123 I CA -0.428 60.804 61.300 -0.114 0.000 1.104 123 I CB 1.908 39.861 38.000 -0.079 0.000 1.264 123 I HN 0.186 nan 8.210 nan 0.000 0.438 124 L N 6.900 128.092 121.223 -0.052 0.000 2.260 124 L HA 0.499 4.839 4.340 0.000 0.000 0.289 124 L C 0.063 176.922 176.870 -0.017 0.000 1.057 124 L CA -0.523 54.307 54.840 -0.017 0.000 0.811 124 L CB 0.501 42.511 42.059 -0.081 0.000 1.184 124 L HN 0.527 nan 8.230 nan 0.000 0.429 125 R N 3.735 124.255 120.500 0.034 0.000 2.474 125 R HA 0.323 4.663 4.340 0.000 0.000 0.295 125 R C -0.163 176.132 176.300 -0.008 0.000 0.980 125 R CA -0.939 55.178 56.100 0.029 0.000 0.934 125 R CB 1.313 31.606 30.300 -0.012 0.000 1.101 125 R HN 0.450 nan 8.270 nan 0.000 0.469 126 K N 2.216 122.570 120.400 -0.076 0.000 3.278 126 K HA -0.188 4.132 4.320 0.000 0.000 0.270 126 K C 0.769 177.235 176.600 -0.223 0.000 0.955 126 K CA 0.970 56.951 56.287 -0.511 0.000 0.723 126 K CB -1.027 30.863 32.500 -1.015 0.000 1.382 126 K HN 0.804 nan 8.250 nan 0.000 0.461 127 H N -1.629 117.459 119.070 0.030 0.000 2.622 127 H HA 0.246 4.803 4.556 0.000 0.000 0.269 127 H C -0.001 175.577 175.328 0.418 0.000 0.977 127 H CA 0.267 56.436 56.048 0.201 0.000 1.179 127 H CB 0.903 30.772 29.762 0.178 0.000 1.458 127 H HN 0.132 nan 8.280 nan 0.000 0.531 128 S N 0.098 115.653 115.700 -0.242 0.000 2.533 128 S HA 0.638 5.108 4.470 0.000 0.000 0.271 128 S C -1.076 173.498 174.600 -0.043 0.000 1.143 128 S CA -0.168 57.883 58.200 -0.249 0.000 0.891 128 S CB 1.346 64.187 63.200 -0.599 0.000 1.105 128 S HN 0.644 nan 8.310 nan 0.000 0.468 129 A N 3.102 125.806 122.820 -0.193 0.000 2.388 129 A HA 0.526 4.846 4.320 0.000 0.000 0.257 129 A C 0.804 178.257 177.584 -0.219 0.000 1.095 129 A CA -0.191 51.687 52.037 -0.266 0.000 0.791 129 A CB 0.451 19.268 19.000 -0.306 0.000 1.029 129 A HN 0.971 nan 8.150 nan 0.000 0.489 130 K N 0.949 121.225 120.400 -0.206 0.000 2.350 130 K HA 0.192 4.512 4.320 0.000 0.000 0.196 130 K C 0.408 176.918 176.600 -0.149 0.000 1.084 130 K CA 0.416 56.621 56.287 -0.137 0.000 0.967 130 K CB 0.329 32.782 32.500 -0.078 0.000 0.950 130 K HN 0.727 nan 8.250 nan 0.000 0.512 131 R N -0.128 120.260 120.500 -0.187 0.000 2.651 131 R HA 0.416 4.756 4.340 0.000 0.000 0.278 131 R C -1.513 174.676 176.300 -0.185 0.000 1.010 131 R CA -0.897 55.108 56.100 -0.158 0.000 0.896 131 R CB 2.215 32.442 30.300 -0.122 0.000 1.211 131 R HN 0.083 nan 8.270 nan 0.000 0.456 132 c N 0.851 119.362 118.600 -0.148 0.000 2.493 132 c HA 0.958 5.528 4.570 0.000 0.000 0.326 132 c C 0.342 174.374 174.090 -0.096 0.000 1.200 132 c CA -0.529 55.720 56.329 -0.134 0.000 1.739 132 c CB 1.516 43.951 42.510 -0.126 0.000 2.300 132 c HN 0.968 nan 8.230 nan 0.000 0.500 133 G N 0.215 108.968 108.800 -0.080 0.000 2.698 133 G HA2 0.537 4.497 3.960 0.000 0.000 0.293 133 G HA3 0.537 4.497 3.960 0.000 0.000 0.293 133 G C -1.505 173.373 174.900 -0.036 0.000 1.437 133 G CA -0.289 44.778 45.100 -0.054 0.000 0.852 133 G HN 0.813 nan 8.290 nan 0.000 0.499 134 c N 1.558 120.145 118.600 -0.022 0.000 2.464 134 c HA 0.614 5.184 4.570 0.000 0.000 0.370 134 c C 0.905 174.995 174.090 0.000 0.000 1.267 134 c CA -0.353 55.972 56.329 -0.007 0.000 1.781 134 c CB -2.262 40.247 42.510 -0.002 0.000 2.431 134 c HN 0.600 nan 8.230 nan 0.000 0.556 135 I N 0.000 120.574 120.570 0.006 0.000 2.984 135 I HA 0.000 4.170 4.170 0.000 0.000 0.288 135 I CA 0.000 61.307 61.300 0.012 0.000 1.566 135 I CB 0.000 38.002 38.000 0.003 0.000 1.214 135 I HN 0.000 nan 8.210 nan 0.000 0.494