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 3mgs_1_E DATA FIRST_RESID 37 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VTIMPKDIQL ARRIRGERA 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 37 K HA 0.000 nan 4.320 nan 0.000 0.191 37 K C 0.000 176.595 176.600 -0.009 0.000 0.988 37 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 37 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 38 P HA -0.050 nan 4.420 nan 0.000 0.261 38 P C -0.059 177.242 177.300 0.001 0.000 1.165 38 P CA 0.475 63.579 63.100 0.007 0.000 0.759 38 P CB 0.032 31.733 31.700 0.001 0.000 0.772 39 H N 3.923 122.937 119.070 -0.093 0.000 3.038 39 H HA 0.091 4.646 4.556 -0.000 0.000 0.338 39 H C 0.054 175.274 175.328 -0.180 0.000 1.041 39 H CA 0.663 56.615 56.048 -0.160 0.000 1.394 39 H CB 0.532 30.171 29.762 -0.205 0.000 1.357 39 H HN 0.339 nan 8.280 nan 0.000 0.600 40 R N 4.639 124.767 120.500 -0.621 0.000 2.510 40 R HA 0.114 4.454 4.340 -0.000 0.000 0.294 40 R C -1.063 174.929 176.300 -0.513 0.000 1.056 40 R CA -0.690 55.172 56.100 -0.396 0.000 0.918 40 R CB 1.308 31.492 30.300 -0.193 0.000 1.187 40 R HN 0.547 nan 8.270 nan 0.000 0.437 41 Y N 1.855 122.057 120.300 -0.164 0.000 2.480 41 Y HA 0.119 4.669 4.550 -0.000 0.000 0.338 41 Y C 1.304 177.159 175.900 -0.074 0.000 1.220 41 Y CA 0.171 58.214 58.100 -0.096 0.000 1.430 41 Y CB 0.605 39.063 38.460 -0.003 0.000 1.311 41 Y HN 0.240 nan 8.280 nan 0.000 0.575 42 R N 3.095 123.660 120.500 0.109 0.000 2.679 42 R HA 0.173 4.513 4.340 -0.000 0.000 0.269 42 R C -2.443 173.890 176.300 0.055 0.000 1.076 42 R CA -1.678 54.450 56.100 0.047 0.000 1.160 42 R CB -0.095 30.223 30.300 0.030 0.000 1.054 42 R HN 0.341 nan 8.270 nan 0.000 0.507 43 P HA 0.052 nan 4.420 nan 0.000 0.266 43 P C 0.295 177.605 177.300 0.016 0.000 1.215 43 P CA 0.633 63.747 63.100 0.022 0.000 0.763 43 P CB 0.834 32.541 31.700 0.012 0.000 0.806 44 G N 2.289 111.095 108.800 0.011 0.000 2.316 44 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.203 44 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.203 44 G C 1.149 176.043 174.900 -0.009 0.000 0.999 44 G CA 0.339 45.439 45.100 0.000 0.000 0.649 44 G HN 0.427 nan 8.290 nan 0.000 0.489 45 T N 1.187 115.739 114.554 -0.003 0.000 2.851 45 T HA 0.051 4.401 4.350 -0.000 0.000 0.262 45 T C 2.492 177.132 174.700 -0.100 0.000 1.043 45 T CA 1.822 63.899 62.100 -0.039 0.000 1.140 45 T CB -0.117 68.750 68.868 -0.001 0.000 0.872 45 T HN 0.294 nan 8.240 nan 0.000 0.446 46 V N 1.931 121.798 119.914 -0.078 0.000 2.427 46 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 46 V C 2.936 178.997 176.094 -0.056 0.000 1.051 46 V CA 1.414 63.658 62.300 -0.093 0.000 1.048 46 V CB -1.347 30.452 31.823 -0.040 0.000 0.666 46 V HN 0.494 nan 8.190 nan 0.000 0.456 47 A N 0.360 123.162 122.820 -0.030 0.000 1.873 47 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 47 A C 2.250 179.820 177.584 -0.023 0.000 1.193 47 A CA 2.251 54.277 52.037 -0.018 0.000 0.629 47 A CB -0.707 18.283 19.000 -0.017 0.000 0.826 47 A HN 0.494 nan 8.150 nan 0.000 0.447 48 L N -1.229 119.973 121.223 -0.034 0.000 2.046 48 L HA -0.201 4.138 4.340 -0.000 0.000 0.208 48 L C 2.808 179.645 176.870 -0.055 0.000 1.077 48 L CA 1.805 56.622 54.840 -0.037 0.000 0.747 48 L CB -0.463 41.574 42.059 -0.037 0.000 0.896 48 L HN 0.488 nan 8.230 nan 0.000 0.432 49 R N 0.399 120.849 120.500 -0.084 0.000 2.091 49 R HA -0.219 4.121 4.340 -0.000 0.000 0.238 49 R C 2.106 178.340 176.300 -0.110 0.000 1.136 49 R CA 1.884 57.916 56.100 -0.112 0.000 0.959 49 R CB -0.094 30.111 30.300 -0.159 0.000 0.856 49 R HN 0.418 nan 8.270 nan 0.000 0.437 50 E N 0.095 120.253 120.200 -0.071 0.000 2.072 50 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 50 E C 2.056 178.672 176.600 0.026 0.000 0.985 50 E CA 1.378 57.754 56.400 -0.040 0.000 0.801 50 E CB -0.058 29.700 29.700 0.096 0.000 0.750 50 E HN 0.394 nan 8.360 nan 0.000 0.452 51 I N 0.877 121.469 120.570 0.037 0.000 2.163 51 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 51 I C 2.482 178.607 176.117 0.013 0.000 1.085 51 I CA 1.264 62.594 61.300 0.050 0.000 1.347 51 I CB -0.293 37.716 38.000 0.015 0.000 1.044 51 I HN 0.048 nan 8.210 nan 0.000 0.408 52 R N 0.295 120.774 120.500 -0.035 0.000 2.083 52 R HA -0.209 4.130 4.340 -0.000 0.000 0.237 52 R C 2.464 178.710 176.300 -0.090 0.000 1.137 52 R CA 1.622 57.691 56.100 -0.053 0.000 0.951 52 R CB -0.469 29.793 30.300 -0.064 0.000 0.851 52 R HN 0.339 nan 8.270 nan 0.000 0.434 53 R N 0.156 120.549 120.500 -0.180 0.000 2.080 53 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 53 R C 1.777 177.893 176.300 -0.306 0.000 1.137 53 R CA 1.886 57.792 56.100 -0.324 0.000 0.943 53 R CB -0.311 29.641 30.300 -0.581 0.000 0.846 53 R HN 0.315 nan 8.270 nan 0.000 0.431 54 Y N 0.028 120.312 120.300 -0.028 0.000 2.365 54 Y HA -0.009 4.541 4.550 -0.000 0.000 0.293 54 Y C 2.410 178.299 175.900 -0.018 0.000 1.119 54 Y CA 0.667 58.752 58.100 -0.024 0.000 1.203 54 Y CB 0.195 38.638 38.460 -0.029 0.000 1.026 54 Y HN 0.190 nan 8.280 nan 0.000 0.549 55 Q N 0.291 120.155 119.800 0.108 0.000 2.364 55 Q HA -0.177 4.163 4.340 -0.000 0.000 0.207 55 Q C 1.908 177.927 176.000 0.032 0.000 0.970 55 Q CA 0.998 56.837 55.803 0.060 0.000 0.888 55 Q CB 0.052 28.812 28.738 0.037 0.000 0.951 55 Q HN 0.383 nan 8.270 nan 0.000 0.469 56 K N 0.437 120.843 120.400 0.011 0.000 2.323 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.197 56 K C 0.555 177.159 176.600 0.005 0.000 1.043 56 K CA 0.428 56.712 56.287 -0.006 0.000 0.997 56 K CB 0.485 32.963 32.500 -0.037 0.000 0.807 56 K HN 0.100 nan 8.250 nan 0.000 0.497 57 S N -1.104 114.613 115.700 0.028 0.000 2.718 57 S HA 0.184 4.654 4.470 -0.000 0.000 0.300 57 S C 0.692 175.325 174.600 0.055 0.000 1.117 57 S CA -0.242 57.982 58.200 0.040 0.000 1.002 57 S CB 1.543 64.773 63.200 0.050 0.000 1.092 57 S HN 0.185 nan 8.310 nan 0.000 0.542 58 T N -2.704 111.876 114.554 0.042 0.000 3.003 58 T HA 0.170 4.520 4.350 -0.000 0.000 0.261 58 T C 0.505 175.221 174.700 0.028 0.000 1.003 58 T CA -0.060 62.060 62.100 0.033 0.000 0.917 58 T CB -0.332 68.547 68.868 0.020 0.000 1.084 58 T HN 0.800 nan 8.240 nan 0.000 0.522 59 E N 2.113 122.334 120.200 0.036 0.000 2.422 59 E HA 0.093 4.443 4.350 -0.000 0.000 0.260 59 E C -0.336 176.270 176.600 0.009 0.000 1.108 59 E CA -0.479 55.935 56.400 0.023 0.000 0.943 59 E CB 0.426 30.146 29.700 0.033 0.000 0.961 59 E HN 0.145 nan 8.360 nan 0.000 0.443 60 L N 1.731 122.942 121.223 -0.019 0.000 2.464 60 L HA 0.058 4.398 4.340 -0.000 0.000 0.264 60 L C 1.287 178.125 176.870 -0.053 0.000 1.199 60 L CA 0.310 55.118 54.840 -0.053 0.000 0.818 60 L CB 0.063 42.067 42.059 -0.091 0.000 1.102 60 L HN 0.669 nan 8.230 nan 0.000 0.473 61 L N 1.808 122.983 121.223 -0.081 0.000 2.781 61 L HA 0.337 4.677 4.340 -0.000 0.000 0.245 61 L C 0.235 177.062 176.870 -0.071 0.000 1.118 61 L CA -0.003 54.778 54.840 -0.099 0.000 0.918 61 L CB 0.186 42.140 42.059 -0.175 0.000 1.246 61 L HN 0.360 nan 8.230 nan 0.000 0.526 62 I N 1.027 121.559 120.570 -0.062 0.000 2.385 62 I HA 0.213 4.382 4.170 -0.000 0.000 0.294 62 I C 0.317 176.429 176.117 -0.008 0.000 0.988 62 I CA -0.691 60.600 61.300 -0.015 0.000 1.265 62 I CB 0.922 38.931 38.000 0.014 0.000 1.388 62 I HN 0.050 nan 8.210 nan 0.000 0.480 63 R N 5.370 125.886 120.500 0.027 0.000 2.585 63 R HA 0.026 4.366 4.340 -0.000 0.000 0.275 63 R C 0.966 177.302 176.300 0.060 0.000 1.018 63 R CA -0.228 55.892 56.100 0.033 0.000 1.072 63 R CB 0.386 30.708 30.300 0.036 0.000 0.953 63 R HN 0.528 nan 8.270 nan 0.000 0.419 64 K N 1.926 122.351 120.400 0.042 0.000 2.009 64 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 64 K C 1.921 178.585 176.600 0.107 0.000 1.049 64 K CA 1.224 57.548 56.287 0.062 0.000 0.929 64 K CB -0.365 32.156 32.500 0.035 0.000 0.714 64 K HN 0.340 nan 8.250 nan 0.000 0.440 65 L N 1.589 122.851 121.223 0.066 0.000 2.005 65 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 65 L C -1.091 175.806 176.870 0.045 0.000 1.072 65 L CA 1.724 56.592 54.840 0.047 0.000 0.744 65 L CB -1.462 40.612 42.059 0.025 0.000 0.895 65 L HN 0.055 nan 8.230 nan 0.000 0.433 66 P HA -0.256 nan 4.420 nan 0.000 0.216 66 P C 1.736 179.061 177.300 0.041 0.000 1.157 66 P CA 1.745 64.867 63.100 0.036 0.000 0.880 66 P CB -0.291 31.439 31.700 0.051 0.000 0.791 67 F N 0.447 120.378 119.950 -0.031 0.000 2.095 67 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 67 F C 2.558 178.319 175.800 -0.064 0.000 1.104 67 F CA 1.776 59.754 58.000 -0.036 0.000 1.232 67 F CB -0.832 38.154 39.000 -0.023 0.000 0.987 67 F HN -0.122 nan 8.300 nan 0.000 0.475 68 Q N 0.167 119.994 119.800 0.046 0.000 2.112 68 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 68 Q C 2.388 178.252 176.000 -0.227 0.000 0.987 68 Q CA 2.082 57.829 55.803 -0.094 0.000 0.858 68 Q CB -0.180 28.546 28.738 -0.019 0.000 0.905 68 Q HN 0.430 nan 8.270 nan 0.000 0.420 69 R N -0.291 120.112 120.500 -0.161 0.000 2.115 69 R HA -0.126 4.214 4.340 -0.000 0.000 0.230 69 R C 2.328 178.505 176.300 -0.206 0.000 1.111 69 R CA 0.898 56.905 56.100 -0.156 0.000 0.976 69 R CB -0.261 29.982 30.300 -0.095 0.000 0.870 69 R HN 0.263 nan 8.270 nan 0.000 0.445 70 L N 0.712 121.776 121.223 -0.264 0.000 2.017 70 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 70 L C 2.067 178.731 176.870 -0.344 0.000 1.073 70 L CA 1.631 56.292 54.840 -0.298 0.000 0.745 70 L CB -0.501 41.342 42.059 -0.360 0.000 0.894 70 L HN -0.119 nan 8.230 nan 0.000 0.432 71 V N -0.044 119.577 119.914 -0.489 0.000 2.332 71 V HA -0.313 3.806 4.120 -0.000 0.000 0.248 71 V C 2.762 178.635 176.094 -0.367 0.000 1.055 71 V CA 2.189 64.227 62.300 -0.437 0.000 1.038 71 V CB -0.680 30.833 31.823 -0.516 0.000 0.651 71 V HN 0.454 nan 8.190 nan 0.000 0.450 72 R N -0.353 119.907 120.500 -0.399 0.000 2.075 72 R HA -0.182 4.158 4.340 -0.000 0.000 0.232 72 R C 2.427 178.644 176.300 -0.139 0.000 1.126 72 R CA 1.671 57.589 56.100 -0.304 0.000 0.963 72 R CB -0.319 29.826 30.300 -0.258 0.000 0.858 72 R HN 0.704 nan 8.270 nan 0.000 0.435 73 E N 1.136 121.248 120.200 -0.148 0.000 2.038 73 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 73 E C 1.887 178.413 176.600 -0.124 0.000 1.000 73 E CA 1.435 57.765 56.400 -0.117 0.000 0.803 73 E CB -0.087 29.540 29.700 -0.122 0.000 0.750 73 E HN 0.294 nan 8.360 nan 0.000 0.448 74 I N 0.875 121.359 120.570 -0.144 0.000 2.315 74 I HA -0.221 3.948 4.170 -0.000 0.000 0.248 74 I C 2.610 178.652 176.117 -0.125 0.000 1.117 74 I CA 0.909 62.105 61.300 -0.173 0.000 1.404 74 I CB -0.349 37.573 38.000 -0.130 0.000 1.071 74 I HN 0.237 nan 8.210 nan 0.000 0.419 75 A N 0.011 122.859 122.820 0.048 0.000 1.898 75 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 75 A C 2.310 179.998 177.584 0.174 0.000 1.181 75 A CA 1.587 53.777 52.037 0.255 0.000 0.620 75 A CB -0.638 18.627 19.000 0.442 0.000 0.819 75 A HN 0.474 nan 8.150 nan 0.000 0.442 76 Q N -0.442 119.400 119.800 0.071 0.000 2.124 76 Q HA -0.212 4.127 4.340 -0.000 0.000 0.202 76 Q C 0.931 176.926 176.000 -0.008 0.000 0.977 76 Q CA 1.601 57.431 55.803 0.044 0.000 0.850 76 Q CB -0.152 28.592 28.738 0.009 0.000 0.901 76 Q HN 0.564 nan 8.270 nan 0.000 0.429 77 D N -0.594 119.738 120.400 -0.114 0.000 2.351 77 D HA -0.133 4.507 4.640 -0.000 0.000 0.216 77 D C 1.067 177.250 176.300 -0.194 0.000 0.968 77 D CA 0.920 54.801 54.000 -0.198 0.000 0.899 77 D CB -0.061 40.546 40.800 -0.320 0.000 0.907 77 D HN 0.345 nan 8.370 nan 0.000 0.514 78 F N -0.336 119.621 119.950 0.012 0.000 2.437 78 F HA 0.098 4.625 4.527 -0.000 0.000 0.288 78 F C 1.034 176.839 175.800 0.009 0.000 1.085 78 F CA -0.171 57.835 58.000 0.010 0.000 1.430 78 F CB 0.621 39.630 39.000 0.014 0.000 1.120 78 F HN -0.258 nan 8.300 nan 0.000 0.556 79 K N 0.209 120.736 120.400 0.212 0.000 2.572 79 K HA 0.249 4.568 4.320 -0.000 0.000 0.263 79 K C -0.673 175.982 176.600 0.091 0.000 0.932 79 K CA -0.526 55.834 56.287 0.122 0.000 0.838 79 K CB 1.038 33.597 32.500 0.099 0.000 1.366 79 K HN 0.019 nan 8.250 nan 0.000 0.425 80 T N 0.128 114.718 114.554 0.060 0.000 2.847 80 T HA 0.349 4.698 4.350 -0.000 0.000 0.279 80 T C -0.485 174.242 174.700 0.046 0.000 0.984 80 T CA -0.008 62.121 62.100 0.048 0.000 0.988 80 T CB 0.416 69.303 68.868 0.032 0.000 1.040 80 T HN 0.693 nan 8.240 nan 0.000 0.528 81 D N -0.597 119.830 120.400 0.045 0.000 2.882 81 D HA -0.148 4.492 4.640 -0.000 0.000 0.229 81 D C -0.279 176.046 176.300 0.041 0.000 1.167 81 D CA 0.427 54.450 54.000 0.039 0.000 0.759 81 D CB -1.613 39.201 40.800 0.024 0.000 1.088 81 D HN 0.526 nan 8.370 nan 0.000 0.425 82 L N -0.065 121.197 121.223 0.065 0.000 2.371 82 L HA 0.363 4.703 4.340 -0.000 0.000 0.272 82 L C 1.230 178.161 176.870 0.103 0.000 1.124 82 L CA -0.082 54.785 54.840 0.045 0.000 0.816 82 L CB 0.780 42.876 42.059 0.060 0.000 1.129 82 L HN -0.173 nan 8.230 nan 0.000 0.448 83 R N 1.779 122.292 120.500 0.022 0.000 2.902 83 R HA 0.688 5.028 4.340 -0.000 0.000 0.258 83 R C -1.561 174.737 176.300 -0.002 0.000 1.071 83 R CA -0.626 55.547 56.100 0.121 0.000 1.024 83 R CB 1.675 32.015 30.300 0.068 0.000 1.184 83 R HN 0.230 nan 8.270 nan 0.000 0.492 84 F N 0.575 120.535 119.950 0.018 0.000 2.562 84 F HA 0.280 4.807 4.527 -0.000 0.000 0.319 84 F C -0.170 175.644 175.800 0.023 0.000 1.154 84 F CA -0.721 57.293 58.000 0.023 0.000 0.931 84 F CB 2.177 41.194 39.000 0.028 0.000 1.198 84 F HN 0.228 nan 8.300 nan 0.000 0.444 85 Q N 1.404 121.286 119.800 0.137 0.000 2.330 85 Q HA 0.100 4.440 4.340 -0.000 0.000 0.279 85 Q C 1.208 177.297 176.000 0.148 0.000 1.024 85 Q CA 0.349 56.216 55.803 0.107 0.000 0.900 85 Q CB 1.039 29.812 28.738 0.058 0.000 1.221 85 Q HN 0.868 nan 8.270 nan 0.000 0.396 86 S N 0.533 116.299 115.700 0.111 0.000 2.419 86 S HA -0.202 4.268 4.470 -0.000 0.000 0.233 86 S C 1.822 176.481 174.600 0.098 0.000 1.016 86 S CA 1.360 59.622 58.200 0.103 0.000 0.974 86 S CB -0.238 63.004 63.200 0.070 0.000 0.786 86 S HN 0.700 nan 8.310 nan 0.000 0.492 87 S N 2.400 118.149 115.700 0.082 0.000 2.423 87 S HA 0.196 4.666 4.470 -0.000 0.000 0.231 87 S C 2.021 176.676 174.600 0.092 0.000 1.014 87 S CA 0.576 58.817 58.200 0.070 0.000 0.965 87 S CB -0.747 62.483 63.200 0.050 0.000 0.785 87 S HN 0.743 nan 8.310 nan 0.000 0.495 88 A N 1.655 124.551 122.820 0.126 0.000 1.930 88 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 88 A C 2.351 180.071 177.584 0.227 0.000 1.175 88 A CA 1.434 53.571 52.037 0.167 0.000 0.627 88 A CB -0.976 18.132 19.000 0.180 0.000 0.815 88 A HN 0.440 nan 8.150 nan 0.000 0.443 89 V N -0.165 119.888 119.914 0.232 0.000 2.358 89 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 89 V C 2.624 178.825 176.094 0.178 0.000 1.047 89 V CA 1.879 64.300 62.300 0.201 0.000 1.035 89 V CB -0.723 31.175 31.823 0.124 0.000 0.658 89 V HN 0.471 nan 8.190 nan 0.000 0.452 90 M N 0.097 119.762 119.600 0.108 0.000 2.175 90 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 90 M C 2.444 178.766 176.300 0.037 0.000 1.063 90 M CA 1.998 57.324 55.300 0.044 0.000 1.119 90 M CB -1.586 31.031 32.600 0.029 0.000 1.377 90 M HN 0.397 nan 8.290 nan 0.000 0.415 91 A N 0.392 123.254 122.820 0.069 0.000 1.908 91 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 91 A C 2.332 179.961 177.584 0.076 0.000 1.181 91 A CA 1.521 53.595 52.037 0.062 0.000 0.627 91 A CB -1.007 18.035 19.000 0.071 0.000 0.818 91 A HN 0.468 nan 8.150 nan 0.000 0.445 92 L N -1.160 120.146 121.223 0.138 0.000 2.083 92 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 92 L C 2.879 179.836 176.870 0.145 0.000 1.083 92 L CA 1.846 56.805 54.840 0.199 0.000 0.752 92 L CB -0.387 41.862 42.059 0.316 0.000 0.899 92 L HN 0.578 nan 8.230 nan 0.000 0.433 93 Q N -0.395 119.372 119.800 -0.055 0.000 2.123 93 Q HA -0.179 4.161 4.340 -0.000 0.000 0.199 93 Q C 2.113 177.951 176.000 -0.269 0.000 0.966 93 Q CA 0.983 56.451 55.803 -0.558 0.000 0.845 93 Q CB 0.207 28.403 28.738 -0.902 0.000 0.907 93 Q HN 0.390 nan 8.270 nan 0.000 0.439 94 E N 0.213 120.338 120.200 -0.125 0.000 2.077 94 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 94 E C 1.849 178.439 176.600 -0.018 0.000 0.989 94 E CA 1.128 57.490 56.400 -0.063 0.000 0.800 94 E CB -0.148 29.535 29.700 -0.028 0.000 0.746 94 E HN 0.456 nan 8.360 nan 0.000 0.452 95 A N 0.841 123.667 122.820 0.011 0.000 1.930 95 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 95 A C 2.475 180.104 177.584 0.076 0.000 1.175 95 A CA 1.696 53.760 52.037 0.045 0.000 0.627 95 A CB -0.330 18.700 19.000 0.050 0.000 0.815 95 A HN 0.141 nan 8.150 nan 0.000 0.443 96 S N -0.418 115.322 115.700 0.067 0.000 2.377 96 S HA -0.090 4.380 4.470 -0.000 0.000 0.223 96 S C 1.834 176.512 174.600 0.130 0.000 1.030 96 S CA 1.182 59.459 58.200 0.128 0.000 0.970 96 S CB -0.228 63.086 63.200 0.190 0.000 0.830 96 S HN 0.684 nan 8.310 nan 0.000 0.473 97 E N 1.505 121.722 120.200 0.028 0.000 2.107 97 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 97 E C 2.348 178.978 176.600 0.049 0.000 0.982 97 E CA 0.867 57.281 56.400 0.023 0.000 0.809 97 E CB -0.232 29.441 29.700 -0.045 0.000 0.756 97 E HN 0.479 nan 8.360 nan 0.000 0.459 98 A N 1.232 124.084 122.820 0.053 0.000 1.908 98 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 98 A C 2.070 179.701 177.584 0.078 0.000 1.181 98 A CA 1.518 53.589 52.037 0.057 0.000 0.627 98 A CB -0.800 18.235 19.000 0.057 0.000 0.818 98 A HN 0.412 nan 8.150 nan 0.000 0.445 99 Y N 0.339 120.633 120.300 -0.010 0.000 2.163 99 Y HA -0.120 4.430 4.550 -0.000 0.000 0.288 99 Y C 1.941 177.806 175.900 -0.058 0.000 1.136 99 Y CA 1.862 59.947 58.100 -0.025 0.000 1.147 99 Y CB -0.300 38.149 38.460 -0.018 0.000 0.987 99 Y HN 0.192 nan 8.280 nan 0.000 0.509 100 L N -1.044 120.130 121.223 -0.081 0.000 2.093 100 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 100 L C 2.347 179.069 176.870 -0.246 0.000 1.085 100 L CA 0.902 55.572 54.840 -0.283 0.000 0.755 100 L CB -0.624 41.407 42.059 -0.046 0.000 0.904 100 L HN 0.161 nan 8.230 nan 0.000 0.435 101 V N 0.206 120.114 119.914 -0.010 0.000 2.261 101 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 101 V C 2.773 178.880 176.094 0.022 0.000 1.047 101 V CA 1.904 64.270 62.300 0.109 0.000 1.015 101 V CB -0.883 30.985 31.823 0.076 0.000 0.642 101 V HN 0.487 nan 8.190 nan 0.000 0.446 102 A N -0.377 122.399 122.820 -0.072 0.000 1.978 102 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 102 A C 2.161 179.642 177.584 -0.171 0.000 1.170 102 A CA 2.173 54.154 52.037 -0.094 0.000 0.636 102 A CB -0.574 18.369 19.000 -0.095 0.000 0.810 102 A HN 0.465 nan 8.150 nan 0.000 0.448 103 L N -1.354 119.652 121.223 -0.361 0.000 2.027 103 L HA -0.030 4.310 4.340 -0.000 0.000 0.206 103 L C 2.229 178.942 176.870 -0.261 0.000 1.074 103 L CA 1.819 56.398 54.840 -0.436 0.000 0.745 103 L CB -0.742 40.864 42.059 -0.754 0.000 0.898 103 L HN 0.419 nan 8.230 nan 0.000 0.433 104 F N 0.215 120.087 119.950 -0.129 0.000 2.161 104 F HA -0.247 4.280 4.527 -0.000 0.000 0.300 104 F C 2.378 178.144 175.800 -0.057 0.000 1.089 104 F CA 1.464 59.417 58.000 -0.078 0.000 1.282 104 F CB -0.263 38.698 39.000 -0.064 0.000 1.010 104 F HN 0.214 nan 8.300 nan 0.000 0.485 105 E N 0.227 120.503 120.200 0.127 0.000 2.038 105 E HA -0.239 4.110 4.350 -0.000 0.000 0.195 105 E C 1.744 178.365 176.600 0.034 0.000 1.000 105 E CA 1.573 58.011 56.400 0.063 0.000 0.803 105 E CB -0.288 29.430 29.700 0.030 0.000 0.750 105 E HN 0.363 nan 8.360 nan 0.000 0.448 106 D N 0.143 120.541 120.400 -0.004 0.000 2.123 106 D HA -0.119 4.520 4.640 -0.000 0.000 0.196 106 D C 2.032 178.331 176.300 -0.001 0.000 0.992 106 D CA 1.405 55.394 54.000 -0.019 0.000 0.833 106 D CB -0.525 40.243 40.800 -0.054 0.000 0.954 106 D HN 0.118 nan 8.370 nan 0.000 0.455 107 T N 0.594 115.157 114.554 0.014 0.000 2.746 107 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 107 T C 1.731 176.471 174.700 0.066 0.000 1.039 107 T CA 1.355 63.483 62.100 0.046 0.000 1.142 107 T CB -0.292 68.635 68.868 0.098 0.000 0.866 107 T HN 0.074 nan 8.240 nan 0.000 0.444 108 N N 0.649 119.396 118.700 0.077 0.000 2.188 108 N HA -0.027 4.712 4.740 -0.000 0.000 0.184 108 N C 1.588 177.127 175.510 0.049 0.000 1.018 108 N CA 0.590 53.677 53.050 0.062 0.000 0.858 108 N CB -0.452 38.069 38.487 0.056 0.000 0.989 108 N HN 0.097 nan 8.380 nan 0.000 0.426 109 L N 0.222 121.469 121.223 0.041 0.000 2.083 109 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 109 L C 2.289 179.193 176.870 0.057 0.000 1.083 109 L CA 1.036 55.900 54.840 0.040 0.000 0.752 109 L CB -1.074 40.995 42.059 0.018 0.000 0.899 109 L HN 0.304 nan 8.230 nan 0.000 0.433 110 C N -1.457 117.868 119.300 0.043 0.000 2.446 110 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 110 C C 2.947 177.996 174.990 0.099 0.000 1.275 110 C CA 0.502 59.554 59.018 0.057 0.000 1.727 110 C CB -1.255 26.499 27.740 0.023 0.000 2.010 110 C HN 0.618 nan 8.230 nan 0.000 0.486 111 A N 0.638 123.502 122.820 0.073 0.000 1.873 111 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 111 A C 2.002 179.625 177.584 0.064 0.000 1.186 111 A CA 1.539 53.614 52.037 0.063 0.000 0.616 111 A CB -0.630 18.399 19.000 0.048 0.000 0.823 111 A HN 0.582 nan 8.150 nan 0.000 0.442 112 I N -1.184 119.425 120.570 0.065 0.000 2.264 112 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 112 I C 2.457 178.617 176.117 0.070 0.000 1.111 112 I CA 1.832 63.164 61.300 0.055 0.000 1.382 112 I CB -0.488 37.542 38.000 0.050 0.000 1.060 112 I HN 0.540 nan 8.210 nan 0.000 0.418 113 H N 1.192 120.267 119.070 0.008 0.000 2.387 113 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 113 H C 1.971 177.303 175.328 0.007 0.000 1.099 113 H CA 1.616 57.668 56.048 0.007 0.000 1.315 113 H CB 0.097 29.863 29.762 0.007 0.000 1.380 113 H HN 0.318 nan 8.280 nan 0.000 0.513 114 A N -0.120 122.728 122.820 0.046 0.000 2.302 114 A HA 0.143 4.463 4.320 -0.000 0.000 0.219 114 A C 0.688 178.255 177.584 -0.027 0.000 1.243 114 A CA 0.422 52.457 52.037 -0.003 0.000 0.856 114 A CB -0.322 18.706 19.000 0.046 0.000 0.893 114 A HN 0.547 nan 8.150 nan 0.000 0.491 115 K N -1.149 119.229 120.400 -0.037 0.000 3.129 115 K HA -0.178 4.142 4.320 -0.000 0.000 0.273 115 K C -0.132 176.464 176.600 -0.008 0.000 1.123 115 K CA 1.065 57.335 56.287 -0.028 0.000 0.800 115 K CB -1.217 31.258 32.500 -0.042 0.000 1.238 115 K HN 0.720 nan 8.250 nan 0.000 0.492 116 R N -0.775 119.729 120.500 0.006 0.000 2.939 116 R HA 0.505 4.845 4.340 -0.000 0.000 0.254 116 R C 1.059 177.367 176.300 0.013 0.000 1.123 116 R CA -0.288 55.817 56.100 0.009 0.000 1.020 116 R CB 1.254 31.563 30.300 0.015 0.000 1.206 116 R HN 0.039 nan 8.270 nan 0.000 0.491 117 V N -3.433 116.487 119.914 0.010 0.000 3.556 117 V HA 0.230 4.350 4.120 -0.000 0.000 0.287 117 V C 0.064 176.162 176.094 0.007 0.000 1.422 117 V CA 0.114 62.419 62.300 0.008 0.000 1.038 117 V CB 1.036 32.861 31.823 0.003 0.000 0.850 117 V HN 0.598 nan 8.190 nan 0.000 0.437 118 T N 4.826 119.386 114.554 0.010 0.000 2.743 118 T HA 0.658 5.008 4.350 -0.000 0.000 0.292 118 T C 0.052 174.764 174.700 0.020 0.000 0.972 118 T CA -0.118 61.987 62.100 0.009 0.000 0.967 118 T CB 1.147 70.019 68.868 0.008 0.000 0.926 118 T HN 0.556 nan 8.240 nan 0.000 0.459 119 I N 1.517 122.102 120.570 0.024 0.000 2.648 119 I HA 0.484 4.654 4.170 -0.000 0.000 0.284 119 I C -0.137 176.010 176.117 0.049 0.000 1.153 119 I CA -0.160 61.169 61.300 0.048 0.000 1.426 119 I CB 0.196 38.242 38.000 0.077 0.000 1.381 119 I HN 0.473 nan 8.210 nan 0.000 0.571 120 M N 5.496 125.127 119.600 0.052 0.000 2.619 120 M HA 0.412 4.892 4.480 -0.000 0.000 0.297 120 M C -1.901 174.428 176.300 0.048 0.000 1.229 120 M CA -1.524 53.803 55.300 0.045 0.000 0.860 120 M CB 2.063 34.683 32.600 0.034 0.000 1.741 120 M HN 0.250 nan 8.290 nan 0.000 0.462 121 P HA -0.241 nan 4.420 nan 0.000 0.217 121 P C 0.737 178.054 177.300 0.029 0.000 1.151 121 P CA 1.611 64.733 63.100 0.037 0.000 0.849 121 P CB -0.159 31.559 31.700 0.031 0.000 0.787 122 K N -0.908 119.508 120.400 0.028 0.000 2.209 122 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 122 K C 1.333 177.948 176.600 0.024 0.000 1.048 122 K CA 1.635 57.936 56.287 0.024 0.000 0.940 122 K CB -0.744 31.771 32.500 0.025 0.000 0.729 122 K HN 0.100 nan 8.250 nan 0.000 0.451 123 D N 1.568 121.987 120.400 0.031 0.000 2.103 123 D HA -0.059 4.581 4.640 -0.000 0.000 0.199 123 D C 2.133 178.443 176.300 0.016 0.000 0.978 123 D CA 1.100 55.119 54.000 0.031 0.000 0.829 123 D CB -0.114 40.714 40.800 0.046 0.000 0.981 123 D HN 0.275 nan 8.370 nan 0.000 0.464 124 I N 0.962 121.542 120.570 0.017 0.000 2.208 124 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 124 I C 2.455 178.563 176.117 -0.015 0.000 1.097 124 I CA 1.217 62.509 61.300 -0.014 0.000 1.363 124 I CB -0.282 37.707 38.000 -0.018 0.000 1.051 124 I HN -0.033 nan 8.210 nan 0.000 0.413 125 Q N 0.285 120.085 119.800 0.000 0.000 2.084 125 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 125 Q C 2.246 178.245 176.000 -0.002 0.000 0.978 125 Q CA 1.516 57.320 55.803 0.002 0.000 0.844 125 Q CB -0.225 28.518 28.738 0.008 0.000 0.898 125 Q HN 0.384 nan 8.270 nan 0.000 0.426 126 L N 0.396 121.618 121.223 -0.002 0.000 2.017 126 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 126 L C 2.129 178.987 176.870 -0.019 0.000 1.073 126 L CA 1.989 56.824 54.840 -0.009 0.000 0.745 126 L CB -0.763 41.292 42.059 -0.007 0.000 0.894 126 L HN 0.164 nan 8.230 nan 0.000 0.432 127 A N -0.246 122.560 122.820 -0.023 0.000 1.892 127 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 127 A C 2.436 180.003 177.584 -0.028 0.000 1.188 127 A CA 2.137 54.154 52.037 -0.035 0.000 0.631 127 A CB -0.621 18.349 19.000 -0.049 0.000 0.822 127 A HN 0.529 nan 8.150 nan 0.000 0.447 128 R N -1.424 119.063 120.500 -0.020 0.000 2.148 128 R HA -0.025 4.314 4.340 -0.000 0.000 0.223 128 R C 2.458 178.761 176.300 0.004 0.000 1.088 128 R CA 1.159 57.258 56.100 -0.001 0.000 0.985 128 R CB -0.216 30.090 30.300 0.010 0.000 0.880 128 R HN 0.585 nan 8.270 nan 0.000 0.451 129 R N 1.069 121.568 120.500 -0.002 0.000 2.075 129 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 129 R C 2.013 178.311 176.300 -0.004 0.000 1.126 129 R CA 1.346 57.445 56.100 -0.001 0.000 0.963 129 R CB -0.125 30.173 30.300 -0.002 0.000 0.858 129 R HN 0.131 nan 8.270 nan 0.000 0.435 130 I N 0.137 120.700 120.570 -0.012 0.000 2.286 130 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 130 I C 2.170 178.282 176.117 -0.009 0.000 1.104 130 I CA 1.040 62.331 61.300 -0.016 0.000 1.397 130 I CB -0.185 37.798 38.000 -0.029 0.000 1.072 130 I HN 0.115 nan 8.210 nan 0.000 0.417 131 R N 1.044 121.540 120.500 -0.006 0.000 2.261 131 R HA -0.101 4.238 4.340 -0.000 0.000 0.236 131 R C 1.381 177.689 176.300 0.012 0.000 1.141 131 R CA 0.881 56.984 56.100 0.005 0.000 1.001 131 R CB -0.455 29.853 30.300 0.014 0.000 0.866 131 R HN 0.563 nan 8.270 nan 0.000 0.468 132 G N 0.528 109.333 108.800 0.009 0.000 2.160 132 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 132 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 132 G C 0.385 175.295 174.900 0.016 0.000 1.022 132 G CA 0.476 45.582 45.100 0.010 0.000 0.741 132 G HN 0.470 nan 8.290 nan 0.000 0.508 133 E N -1.277 118.937 120.200 0.023 0.000 2.250 133 E HA 0.090 4.440 4.350 -0.000 0.000 0.192 133 E C 2.632 179.244 176.600 0.021 0.000 0.986 133 E CA 0.261 56.679 56.400 0.030 0.000 0.849 133 E CB 0.121 29.855 29.700 0.057 0.000 0.797 133 E HN 0.312 nan 8.360 nan 0.000 0.482 134 R N 0.073 120.583 120.500 0.016 0.000 1.970 134 R HA 0.383 4.723 4.340 -0.000 0.000 0.200 134 R C 0.513 176.818 176.300 0.008 0.000 1.457 134 R CA 0.816 56.924 56.100 0.012 0.000 1.139 134 R CB -0.149 30.157 30.300 0.011 0.000 0.977 134 R HN 0.057 nan 8.270 nan 0.000 0.477 135 A N 0.000 122.824 122.820 0.006 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.040 52.037 0.004 0.000 0.836 135 A CB 0.000 19.003 19.000 0.004 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486