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 3lel_1_A DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.299 177.300 -0.002 0.000 1.155 38 P CA 0.000 63.102 63.100 0.004 0.000 0.800 38 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 39 H N 2.663 121.680 119.070 -0.089 0.000 2.492 39 H HA 0.642 5.198 4.556 0.000 0.000 0.345 39 H C -0.774 174.460 175.328 -0.157 0.000 1.136 39 H CA -0.308 55.648 56.048 -0.152 0.000 1.202 39 H CB 1.994 31.635 29.762 -0.202 0.000 1.524 39 H HN 0.352 nan 8.280 nan 0.000 0.506 40 R N 4.366 124.653 120.500 -0.354 0.000 2.533 40 R HA 0.184 4.524 4.340 0.000 0.000 0.288 40 R C -1.188 174.981 176.300 -0.218 0.000 1.039 40 R CA -0.683 55.338 56.100 -0.132 0.000 0.909 40 R CB 1.789 32.039 30.300 -0.083 0.000 1.195 40 R HN 0.526 nan 8.270 nan 0.000 0.438 41 Y N 1.414 121.779 120.300 0.108 0.000 2.316 41 Y HA 0.281 4.831 4.550 0.000 0.000 0.324 41 Y C 1.081 176.998 175.900 0.030 0.000 1.267 41 Y CA -0.711 57.445 58.100 0.092 0.000 1.311 41 Y CB 0.832 39.370 38.460 0.129 0.000 1.267 41 Y HN 0.121 nan 8.280 nan 0.000 0.516 42 R N 2.287 122.923 120.500 0.226 0.000 2.590 42 R HA 0.105 4.445 4.340 0.000 0.000 0.274 42 R C -2.594 173.758 176.300 0.088 0.000 1.061 42 R CA -1.777 54.389 56.100 0.110 0.000 1.081 42 R CB -0.203 30.144 30.300 0.078 0.000 0.984 42 R HN 0.349 nan 8.270 nan 0.000 0.448 43 P HA 0.080 nan 4.420 nan 0.000 0.264 43 P C 0.521 177.835 177.300 0.023 0.000 1.236 43 P CA 0.627 63.750 63.100 0.038 0.000 0.811 43 P CB 0.355 32.071 31.700 0.026 0.000 0.840 44 G N 2.322 111.130 108.800 0.013 0.000 2.260 44 G HA2 -0.205 3.755 3.960 0.000 0.000 0.179 44 G HA3 -0.205 3.755 3.960 0.000 0.000 0.179 44 G C 0.927 175.814 174.900 -0.022 0.000 1.002 44 G CA 0.255 45.352 45.100 -0.004 0.000 0.677 44 G HN 0.414 nan 8.290 nan 0.000 0.486 45 T N 0.809 115.347 114.554 -0.028 0.000 2.978 45 T HA 0.135 4.485 4.350 0.000 0.000 0.262 45 T C 2.405 177.017 174.700 -0.146 0.000 1.063 45 T CA 1.458 63.511 62.100 -0.079 0.000 1.140 45 T CB 0.083 68.904 68.868 -0.079 0.000 0.886 45 T HN 0.294 nan 8.240 nan 0.000 0.470 46 V N 2.074 121.905 119.914 -0.139 0.000 2.453 46 V HA -0.064 4.056 4.120 0.000 0.000 0.247 46 V C 3.053 179.094 176.094 -0.089 0.000 1.048 46 V CA 1.304 63.516 62.300 -0.146 0.000 1.049 46 V CB -1.477 30.289 31.823 -0.095 0.000 0.672 46 V HN 0.522 nan 8.190 nan 0.000 0.457 47 A N 0.659 123.446 122.820 -0.055 0.000 1.869 47 A HA -0.233 4.087 4.320 0.000 0.000 0.218 47 A C 2.203 179.762 177.584 -0.040 0.000 1.203 47 A CA 2.157 54.173 52.037 -0.035 0.000 0.638 47 A CB -0.771 18.213 19.000 -0.028 0.000 0.831 47 A HN 0.389 nan 8.150 nan 0.000 0.450 48 L N -0.562 120.631 121.223 -0.051 0.000 2.127 48 L HA -0.161 4.179 4.340 0.000 0.000 0.211 48 L C 2.620 179.447 176.870 -0.071 0.000 1.089 48 L CA 2.285 57.094 54.840 -0.051 0.000 0.757 48 L CB -1.265 40.765 42.059 -0.049 0.000 0.899 48 L HN 0.644 nan 8.230 nan 0.000 0.434 49 R N 0.394 120.833 120.500 -0.101 0.000 2.075 49 R HA -0.171 4.169 4.340 0.000 0.000 0.232 49 R C 2.059 178.273 176.300 -0.143 0.000 1.126 49 R CA 1.542 57.565 56.100 -0.129 0.000 0.963 49 R CB -0.001 30.199 30.300 -0.166 0.000 0.858 49 R HN 0.391 nan 8.270 nan 0.000 0.435 50 E N 0.215 120.344 120.200 -0.119 0.000 2.107 50 E HA -0.142 4.208 4.350 0.000 0.000 0.191 50 E C 2.022 178.594 176.600 -0.046 0.000 0.982 50 E CA 1.347 57.668 56.400 -0.131 0.000 0.809 50 E CB -0.074 29.642 29.700 0.026 0.000 0.756 50 E HN 0.396 nan 8.360 nan 0.000 0.459 51 I N 0.942 121.512 120.570 0.002 0.000 2.076 51 I HA -0.311 3.860 4.170 0.000 0.000 0.237 51 I C 2.553 178.670 176.117 -0.001 0.000 1.059 51 I CA 1.330 62.649 61.300 0.032 0.000 1.317 51 I CB -0.298 37.707 38.000 0.007 0.000 1.037 51 I HN -0.012 nan 8.210 nan 0.000 0.398 52 R N 0.118 120.593 120.500 -0.042 0.000 2.117 52 R HA -0.215 4.125 4.340 0.000 0.000 0.243 52 R C 2.478 178.727 176.300 -0.084 0.000 1.143 52 R CA 1.439 57.508 56.100 -0.052 0.000 0.968 52 R CB -0.398 29.867 30.300 -0.059 0.000 0.863 52 R HN 0.358 nan 8.270 nan 0.000 0.444 53 R N 0.018 120.419 120.500 -0.166 0.000 2.070 53 R HA -0.167 4.173 4.340 0.000 0.000 0.233 53 R C 1.828 177.977 176.300 -0.251 0.000 1.137 53 R CA 1.748 57.680 56.100 -0.280 0.000 0.945 53 R CB -0.292 29.708 30.300 -0.500 0.000 0.845 53 R HN 0.301 nan 8.270 nan 0.000 0.430 54 Y N 0.575 120.859 120.300 -0.027 0.000 2.314 54 Y HA -0.094 4.456 4.550 0.000 0.000 0.293 54 Y C 2.582 178.472 175.900 -0.016 0.000 1.129 54 Y CA 0.874 58.961 58.100 -0.022 0.000 1.201 54 Y CB 0.132 38.577 38.460 -0.024 0.000 0.999 54 Y HN 0.221 nan 8.280 nan 0.000 0.541 55 Q N 0.343 120.209 119.800 0.110 0.000 2.230 55 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 55 Q C 2.004 178.025 176.000 0.035 0.000 0.963 55 Q CA 1.060 56.900 55.803 0.063 0.000 0.866 55 Q CB -0.107 28.654 28.738 0.039 0.000 0.931 55 Q HN 0.428 nan 8.270 nan 0.000 0.452 56 K N 1.152 121.560 120.400 0.014 0.000 2.057 56 K HA -0.070 4.250 4.320 0.000 0.000 0.206 56 K C 0.934 177.541 176.600 0.013 0.000 1.050 56 K CA 1.027 57.314 56.287 -0.000 0.000 0.935 56 K CB 0.190 32.674 32.500 -0.027 0.000 0.715 56 K HN 0.170 nan 8.250 nan 0.000 0.439 57 S N -1.194 114.526 115.700 0.033 0.000 2.707 57 S HA 0.158 4.628 4.470 0.000 0.000 0.276 57 S C 0.674 175.310 174.600 0.060 0.000 1.179 57 S CA -0.161 58.068 58.200 0.048 0.000 0.992 57 S CB 1.599 64.841 63.200 0.070 0.000 1.030 57 S HN 0.309 nan 8.310 nan 0.000 0.554 58 T N -3.348 111.234 114.554 0.046 0.000 3.087 58 T HA 0.163 4.513 4.350 0.000 0.000 0.283 58 T C 0.262 174.972 174.700 0.018 0.000 0.956 58 T CA -0.239 61.879 62.100 0.029 0.000 0.894 58 T CB -0.288 68.590 68.868 0.016 0.000 1.160 58 T HN 0.781 nan 8.240 nan 0.000 0.532 59 E N 2.813 123.030 120.200 0.029 0.000 2.415 59 E HA 0.114 4.464 4.350 0.000 0.000 0.262 59 E C -0.346 176.245 176.600 -0.016 0.000 1.038 59 E CA -0.333 56.073 56.400 0.011 0.000 0.921 59 E CB 0.660 30.376 29.700 0.027 0.000 0.950 59 E HN 0.534 nan 8.360 nan 0.000 0.438 60 L N 3.437 124.634 121.223 -0.044 0.000 2.455 60 L HA -0.004 4.336 4.340 0.000 0.000 0.272 60 L C 1.365 178.184 176.870 -0.087 0.000 1.174 60 L CA -0.204 54.585 54.840 -0.084 0.000 0.869 60 L CB 0.087 42.074 42.059 -0.120 0.000 1.130 60 L HN 0.531 nan 8.230 nan 0.000 0.474 61 L N 4.053 125.206 121.223 -0.116 0.000 2.477 61 L HA 0.187 4.527 4.340 0.000 0.000 0.220 61 L C 0.679 177.485 176.870 -0.106 0.000 1.106 61 L CA 0.152 54.908 54.840 -0.140 0.000 0.851 61 L CB -0.036 41.875 42.059 -0.246 0.000 0.994 61 L HN 0.505 nan 8.230 nan 0.000 0.462 62 I N 0.237 120.747 120.570 -0.100 0.000 2.519 62 I HA 0.095 4.265 4.170 0.000 0.000 0.287 62 I C 0.472 176.564 176.117 -0.041 0.000 1.047 62 I CA -0.484 60.781 61.300 -0.058 0.000 1.381 62 I CB 0.695 38.659 38.000 -0.060 0.000 1.417 62 I HN -0.008 nan 8.210 nan 0.000 0.540 63 R N 4.385 124.885 120.500 -0.000 0.000 2.449 63 R HA 0.022 4.362 4.340 0.000 0.000 0.296 63 R C 1.254 177.575 176.300 0.034 0.000 1.047 63 R CA -0.096 56.011 56.100 0.012 0.000 1.018 63 R CB 0.332 30.644 30.300 0.021 0.000 0.962 63 R HN 0.500 nan 8.270 nan 0.000 0.428 64 K N 2.778 123.190 120.400 0.019 0.000 2.052 64 K HA -0.283 4.037 4.320 0.000 0.000 0.215 64 K C 1.605 178.257 176.600 0.086 0.000 1.053 64 K CA 2.005 58.315 56.287 0.038 0.000 0.934 64 K CB -0.136 32.376 32.500 0.019 0.000 0.717 64 K HN 0.509 nan 8.250 nan 0.000 0.450 65 L N 0.961 122.219 121.223 0.058 0.000 1.970 65 L HA -0.103 4.237 4.340 0.000 0.000 0.212 65 L C -1.224 175.681 176.870 0.058 0.000 1.071 65 L CA 1.760 56.630 54.840 0.050 0.000 0.751 65 L CB -1.063 41.015 42.059 0.031 0.000 0.889 65 L HN 0.148 nan 8.230 nan 0.000 0.432 66 P HA -0.252 nan 4.420 nan 0.000 0.215 66 P C 1.728 179.061 177.300 0.054 0.000 1.163 66 P CA 1.783 64.913 63.100 0.050 0.000 0.894 66 P CB -0.322 31.417 31.700 0.064 0.000 0.791 67 F N 0.538 120.469 119.950 -0.031 0.000 2.120 67 F HA -0.261 4.266 4.527 0.000 0.000 0.300 67 F C 2.503 178.259 175.800 -0.073 0.000 1.095 67 F CA 1.825 59.799 58.000 -0.043 0.000 1.249 67 F CB -0.753 38.222 39.000 -0.041 0.000 0.995 67 F HN -0.080 nan 8.300 nan 0.000 0.480 68 Q N 0.105 119.939 119.800 0.058 0.000 2.181 68 Q HA -0.218 4.122 4.340 0.000 0.000 0.205 68 Q C 2.303 178.209 176.000 -0.157 0.000 0.980 68 Q CA 1.511 57.273 55.803 -0.068 0.000 0.862 68 Q CB -0.108 28.629 28.738 -0.001 0.000 0.905 68 Q HN 0.454 nan 8.270 nan 0.000 0.429 69 R N -0.265 120.171 120.500 -0.107 0.000 2.090 69 R HA -0.099 4.241 4.340 0.000 0.000 0.228 69 R C 2.297 178.512 176.300 -0.142 0.000 1.110 69 R CA 0.771 56.815 56.100 -0.094 0.000 0.973 69 R CB -0.194 30.077 30.300 -0.049 0.000 0.869 69 R HN 0.228 nan 8.270 nan 0.000 0.440 70 L N 0.723 121.813 121.223 -0.221 0.000 2.093 70 L HA -0.114 4.226 4.340 0.000 0.000 0.208 70 L C 2.094 178.793 176.870 -0.284 0.000 1.085 70 L CA 1.383 56.073 54.840 -0.249 0.000 0.755 70 L CB -0.195 41.669 42.059 -0.325 0.000 0.904 70 L HN -0.119 nan 8.230 nan 0.000 0.435 71 V N -0.182 119.472 119.914 -0.434 0.000 2.287 71 V HA -0.314 3.806 4.120 0.000 0.000 0.248 71 V C 2.652 178.626 176.094 -0.201 0.000 1.053 71 V CA 2.152 64.206 62.300 -0.410 0.000 1.027 71 V CB -0.725 30.716 31.823 -0.637 0.000 0.646 71 V HN 0.447 nan 8.190 nan 0.000 0.447 72 R N -0.196 120.204 120.500 -0.166 0.000 2.073 72 R HA -0.164 4.176 4.340 0.000 0.000 0.234 72 R C 2.443 178.781 176.300 0.064 0.000 1.134 72 R CA 1.591 57.724 56.100 0.055 0.000 0.952 72 R CB -0.427 29.895 30.300 0.037 0.000 0.850 72 R HN 0.569 nan 8.270 nan 0.000 0.433 73 E N 1.073 121.267 120.200 -0.010 0.000 2.058 73 E HA -0.207 4.143 4.350 0.000 0.000 0.194 73 E C 1.977 178.574 176.600 -0.005 0.000 0.997 73 E CA 1.307 57.699 56.400 -0.015 0.000 0.801 73 E CB 0.008 29.683 29.700 -0.042 0.000 0.746 73 E HN 0.301 nan 8.360 nan 0.000 0.450 74 I N 0.668 121.245 120.570 0.010 0.000 2.193 74 I HA -0.223 3.947 4.170 0.000 0.000 0.240 74 I C 2.586 178.815 176.117 0.187 0.000 1.084 74 I CA 0.997 62.338 61.300 0.068 0.000 1.365 74 I CB -0.308 37.744 38.000 0.088 0.000 1.064 74 I HN 0.097 nan 8.210 nan 0.000 0.410 75 A N 0.036 123.017 122.820 0.268 0.000 2.024 75 A HA -0.304 4.016 4.320 0.000 0.000 0.220 75 A C 2.194 179.933 177.584 0.257 0.000 1.164 75 A CA 1.941 54.218 52.037 0.400 0.000 0.643 75 A CB -0.653 18.636 19.000 0.482 0.000 0.806 75 A HN 0.474 nan 8.150 nan 0.000 0.451 76 Q N 0.382 120.254 119.800 0.121 0.000 2.181 76 Q HA -0.179 4.161 4.340 0.000 0.000 0.205 76 Q C 1.136 177.102 176.000 -0.057 0.000 0.980 76 Q CA 1.944 57.768 55.803 0.035 0.000 0.862 76 Q CB -0.293 28.451 28.738 0.011 0.000 0.905 76 Q HN 0.626 nan 8.270 nan 0.000 0.429 77 D N -1.213 119.064 120.400 -0.204 0.000 2.348 77 D HA -0.076 4.564 4.640 0.000 0.000 0.216 77 D C 0.672 176.652 176.300 -0.533 0.000 0.970 77 D CA 0.705 54.442 54.000 -0.439 0.000 0.889 77 D CB 0.133 40.532 40.800 -0.669 0.000 0.912 77 D HN 0.362 nan 8.370 nan 0.000 0.524 78 F N 0.141 120.092 119.950 0.002 0.000 2.602 78 F HA 0.251 4.778 4.527 -0.000 0.000 0.284 78 F C 1.051 176.844 175.800 -0.012 0.000 1.111 78 F CA -0.054 57.943 58.000 -0.004 0.000 1.405 78 F CB 0.801 39.800 39.000 -0.001 0.000 1.121 78 F HN -0.349 nan 8.300 nan 0.000 0.603 79 K N 0.632 121.119 120.400 0.145 0.000 2.571 79 K HA 0.246 4.566 4.320 0.000 0.000 0.252 79 K C -0.865 175.756 176.600 0.034 0.000 0.956 79 K CA -0.449 55.875 56.287 0.063 0.000 0.822 79 K CB 1.484 34.012 32.500 0.046 0.000 1.286 79 K HN 0.031 nan 8.250 nan 0.000 0.439 80 T N 0.416 114.976 114.554 0.011 0.000 2.904 80 T HA 0.184 4.534 4.350 0.000 0.000 0.290 80 T C 0.200 174.900 174.700 0.001 0.000 1.018 80 T CA -0.057 62.046 62.100 0.005 0.000 1.075 80 T CB 0.874 69.740 68.868 -0.004 0.000 0.986 80 T HN 0.763 nan 8.240 nan 0.000 0.523 81 D N 0.021 120.424 120.400 0.006 0.000 2.746 81 D HA -0.152 4.488 4.640 0.000 0.000 0.241 81 D C -0.910 175.377 176.300 -0.023 0.000 1.140 81 D CA 0.372 54.372 54.000 -0.001 0.000 0.707 81 D CB -1.510 39.288 40.800 -0.004 0.000 1.034 81 D HN 0.647 nan 8.370 nan 0.000 0.423 82 L N 1.044 122.245 121.223 -0.036 0.000 2.289 82 L HA 0.492 4.832 4.340 0.000 0.000 0.285 82 L C 1.251 178.043 176.870 -0.130 0.000 1.049 82 L CA -0.791 53.972 54.840 -0.127 0.000 0.804 82 L CB 1.281 43.208 42.059 -0.219 0.000 1.195 82 L HN 0.015 nan 8.230 nan 0.000 0.428 83 R N 2.245 122.654 120.500 -0.151 0.000 2.457 83 R HA 0.495 4.835 4.340 0.000 0.000 0.284 83 R C -1.303 174.866 176.300 -0.218 0.000 1.024 83 R CA -0.294 55.755 56.100 -0.086 0.000 1.025 83 R CB 1.135 31.416 30.300 -0.032 0.000 1.063 83 R HN 0.302 nan 8.270 nan 0.000 0.493 84 F N 1.273 121.232 119.950 0.015 0.000 2.449 84 F HA 0.233 4.760 4.527 0.000 0.000 0.342 84 F C 0.420 176.231 175.800 0.019 0.000 1.127 84 F CA -0.652 57.359 58.000 0.018 0.000 0.975 84 F CB 1.837 40.851 39.000 0.022 0.000 1.146 84 F HN 0.266 nan 8.300 nan 0.000 0.444 85 Q N 1.507 121.416 119.800 0.183 0.000 2.304 85 Q HA -0.015 4.325 4.340 0.000 0.000 0.301 85 Q C 1.384 177.478 176.000 0.156 0.000 1.063 85 Q CA 0.483 56.365 55.803 0.133 0.000 0.947 85 Q CB 0.986 29.778 28.738 0.090 0.000 1.201 85 Q HN 0.908 nan 8.270 nan 0.000 0.389 86 S N 0.836 116.598 115.700 0.104 0.000 2.382 86 S HA -0.218 4.252 4.470 0.000 0.000 0.228 86 S C 1.880 176.522 174.600 0.070 0.000 1.027 86 S CA 1.528 59.776 58.200 0.081 0.000 0.991 86 S CB -0.333 62.901 63.200 0.056 0.000 0.823 86 S HN 0.717 nan 8.310 nan 0.000 0.469 87 S N 2.862 118.600 115.700 0.065 0.000 2.382 87 S HA 0.057 4.527 4.470 0.000 0.000 0.228 87 S C 2.115 176.756 174.600 0.069 0.000 1.027 87 S CA 0.932 59.164 58.200 0.054 0.000 0.991 87 S CB -1.077 62.149 63.200 0.043 0.000 0.823 87 S HN 0.868 nan 8.310 nan 0.000 0.469 88 A N 1.117 124.001 122.820 0.106 0.000 2.014 88 A HA 0.182 4.502 4.320 0.000 0.000 0.218 88 A C 2.324 179.998 177.584 0.150 0.000 1.163 88 A CA 1.259 53.382 52.037 0.144 0.000 0.652 88 A CB -0.771 18.353 19.000 0.206 0.000 0.808 88 A HN 0.443 nan 8.150 nan 0.000 0.449 89 V N -0.331 119.650 119.914 0.111 0.000 2.591 89 V HA -0.192 3.928 4.120 0.000 0.000 0.249 89 V C 2.589 178.730 176.094 0.079 0.000 1.053 89 V CA 1.559 63.871 62.300 0.021 0.000 1.068 89 V CB -0.545 31.236 31.823 -0.070 0.000 0.689 89 V HN 0.473 nan 8.190 nan 0.000 0.462 90 M N -0.029 119.602 119.600 0.053 0.000 2.099 90 M HA -0.075 4.405 4.480 0.000 0.000 0.262 90 M C 2.491 178.795 176.300 0.008 0.000 1.067 90 M CA 2.070 57.380 55.300 0.016 0.000 1.124 90 M CB -1.358 31.249 32.600 0.012 0.000 1.353 90 M HN 0.388 nan 8.290 nan 0.000 0.410 91 A N 0.692 123.531 122.820 0.032 0.000 1.884 91 A HA -0.207 4.114 4.320 0.000 0.000 0.219 91 A C 2.282 179.887 177.584 0.035 0.000 1.197 91 A CA 1.734 53.788 52.037 0.029 0.000 0.637 91 A CB -1.197 17.827 19.000 0.041 0.000 0.827 91 A HN 0.483 nan 8.150 nan 0.000 0.450 92 L N -1.110 120.159 121.223 0.077 0.000 2.127 92 L HA -0.274 4.066 4.340 0.000 0.000 0.211 92 L C 2.926 179.875 176.870 0.132 0.000 1.089 92 L CA 1.937 56.853 54.840 0.127 0.000 0.757 92 L CB -0.395 41.766 42.059 0.170 0.000 0.899 92 L HN 0.637 nan 8.230 nan 0.000 0.434 93 Q N -0.400 119.390 119.800 -0.017 0.000 2.062 93 Q HA -0.187 4.153 4.340 0.000 0.000 0.196 93 Q C 2.109 177.941 176.000 -0.279 0.000 0.967 93 Q CA 0.944 56.452 55.803 -0.492 0.000 0.832 93 Q CB 0.163 28.451 28.738 -0.751 0.000 0.899 93 Q HN 0.320 nan 8.270 nan 0.000 0.442 94 E N -0.012 120.102 120.200 -0.143 0.000 2.171 94 E HA -0.224 4.126 4.350 0.000 0.000 0.197 94 E C 1.568 178.140 176.600 -0.046 0.000 0.997 94 E CA 1.352 57.701 56.400 -0.085 0.000 0.810 94 E CB -0.030 29.643 29.700 -0.044 0.000 0.738 94 E HN 0.476 nan 8.360 nan 0.000 0.467 95 A N 0.028 122.836 122.820 -0.020 0.000 1.956 95 A HA 0.040 4.360 4.320 0.000 0.000 0.212 95 A C 2.407 180.024 177.584 0.055 0.000 1.188 95 A CA 0.725 52.774 52.037 0.019 0.000 0.675 95 A CB -0.151 18.861 19.000 0.019 0.000 0.845 95 A HN 0.118 nan 8.150 nan 0.000 0.455 96 S N 0.155 115.890 115.700 0.058 0.000 2.387 96 S HA -0.187 4.283 4.470 0.000 0.000 0.230 96 S C 1.863 176.522 174.600 0.099 0.000 1.035 96 S CA 1.656 59.931 58.200 0.124 0.000 1.014 96 S CB -0.236 63.075 63.200 0.185 0.000 0.836 96 S HN 0.626 nan 8.310 nan 0.000 0.466 97 E N 0.763 120.959 120.200 -0.006 0.000 2.051 97 E HA -0.000 4.350 4.350 0.000 0.000 0.189 97 E C 2.489 179.091 176.600 0.003 0.000 0.979 97 E CA 0.782 57.165 56.400 -0.029 0.000 0.803 97 E CB -0.291 29.352 29.700 -0.095 0.000 0.761 97 E HN 0.459 nan 8.360 nan 0.000 0.451 98 A N 1.651 124.481 122.820 0.017 0.000 1.859 98 A HA -0.282 4.038 4.320 0.000 0.000 0.218 98 A C 2.118 179.728 177.584 0.044 0.000 1.209 98 A CA 2.012 54.067 52.037 0.030 0.000 0.639 98 A CB -1.278 17.747 19.000 0.040 0.000 0.835 98 A HN 0.402 nan 8.150 nan 0.000 0.450 99 Y N 0.501 120.774 120.300 -0.044 0.000 2.062 99 Y HA -0.280 4.270 4.550 0.000 0.000 0.276 99 Y C 2.054 177.888 175.900 -0.110 0.000 1.189 99 Y CA 2.255 60.317 58.100 -0.062 0.000 1.130 99 Y CB -0.626 37.804 38.460 -0.051 0.000 0.959 99 Y HN 0.237 nan 8.280 nan 0.000 0.499 100 L N -1.659 119.400 121.223 -0.273 0.000 2.072 100 L HA -0.186 4.154 4.340 0.000 0.000 0.205 100 L C 2.444 179.071 176.870 -0.405 0.000 1.079 100 L CA 0.963 55.497 54.840 -0.509 0.000 0.752 100 L CB -0.832 41.072 42.059 -0.259 0.000 0.906 100 L HN 0.091 nan 8.230 nan 0.000 0.436 101 V N 0.358 120.219 119.914 -0.089 0.000 2.219 101 V HA -0.389 3.731 4.120 0.000 0.000 0.248 101 V C 2.811 178.892 176.094 -0.022 0.000 1.053 101 V CA 2.084 64.414 62.300 0.051 0.000 1.009 101 V CB -1.028 30.821 31.823 0.042 0.000 0.636 101 V HN 0.515 nan 8.190 nan 0.000 0.445 102 A N -0.430 122.346 122.820 -0.074 0.000 1.940 102 A HA -0.306 4.014 4.320 0.000 0.000 0.221 102 A C 2.181 179.673 177.584 -0.154 0.000 1.190 102 A CA 2.649 54.635 52.037 -0.084 0.000 0.647 102 A CB -0.767 18.195 19.000 -0.063 0.000 0.821 102 A HN 0.499 nan 8.150 nan 0.000 0.457 103 L N -1.517 119.496 121.223 -0.350 0.000 2.093 103 L HA 0.001 4.341 4.340 0.000 0.000 0.208 103 L C 2.209 178.909 176.870 -0.283 0.000 1.085 103 L CA 1.680 56.260 54.840 -0.434 0.000 0.755 103 L CB -0.693 40.889 42.059 -0.796 0.000 0.904 103 L HN 0.435 nan 8.230 nan 0.000 0.435 104 F N -0.018 119.849 119.950 -0.138 0.000 2.234 104 F HA -0.181 4.346 4.527 0.000 0.000 0.299 104 F C 2.289 178.053 175.800 -0.059 0.000 1.087 104 F CA 0.968 58.917 58.000 -0.086 0.000 1.340 104 F CB -0.168 38.787 39.000 -0.075 0.000 1.031 104 F HN 0.180 nan 8.300 nan 0.000 0.500 105 E N 0.429 120.694 120.200 0.108 0.000 2.038 105 E HA -0.241 4.109 4.350 0.000 0.000 0.195 105 E C 1.665 178.286 176.600 0.036 0.000 1.000 105 E CA 1.676 58.110 56.400 0.057 0.000 0.803 105 E CB -0.227 29.489 29.700 0.027 0.000 0.750 105 E HN 0.315 nan 8.360 nan 0.000 0.448 106 D N -0.142 120.259 120.400 0.002 0.000 2.178 106 D HA -0.089 4.551 4.640 0.000 0.000 0.202 106 D C 1.981 178.284 176.300 0.004 0.000 0.974 106 D CA 1.255 55.248 54.000 -0.011 0.000 0.841 106 D CB -0.389 40.387 40.800 -0.041 0.000 0.953 106 D HN 0.141 nan 8.370 nan 0.000 0.478 107 T N 0.435 115.004 114.554 0.025 0.000 2.788 107 T HA -0.160 4.190 4.350 0.000 0.000 0.268 107 T C 1.762 176.507 174.700 0.074 0.000 1.044 107 T CA 1.237 63.374 62.100 0.062 0.000 1.139 107 T CB -0.281 68.675 68.868 0.146 0.000 0.867 107 T HN 0.085 nan 8.240 nan 0.000 0.454 108 N N 1.156 119.905 118.700 0.082 0.000 2.058 108 N HA -0.025 4.715 4.740 0.000 0.000 0.191 108 N C 1.644 177.184 175.510 0.050 0.000 1.037 108 N CA 1.056 54.142 53.050 0.059 0.000 0.848 108 N CB -0.529 37.989 38.487 0.052 0.000 1.021 108 N HN 0.299 nan 8.380 nan 0.000 0.422 109 L N -0.463 120.786 121.223 0.043 0.000 2.261 109 L HA -0.191 4.149 4.340 0.000 0.000 0.216 109 L C 2.286 179.192 176.870 0.060 0.000 1.114 109 L CA 0.568 55.435 54.840 0.045 0.000 0.777 109 L CB -0.469 41.605 42.059 0.026 0.000 0.910 109 L HN 0.364 nan 8.230 nan 0.000 0.440 110 C N -0.643 118.684 119.300 0.045 0.000 2.500 110 C HA 0.033 4.493 4.460 0.000 0.000 0.279 110 C C 3.136 178.183 174.990 0.096 0.000 1.288 110 C CA 0.576 59.624 59.018 0.049 0.000 1.710 110 C CB -0.847 26.904 27.740 0.018 0.000 2.052 110 C HN 0.619 nan 8.230 nan 0.000 0.488 111 A N 0.397 123.261 122.820 0.072 0.000 1.898 111 A HA -0.095 4.225 4.320 0.000 0.000 0.216 111 A C 2.009 179.633 177.584 0.066 0.000 1.181 111 A CA 1.426 53.501 52.037 0.064 0.000 0.620 111 A CB -0.621 18.406 19.000 0.045 0.000 0.819 111 A HN 0.572 nan 8.150 nan 0.000 0.442 112 I N -1.207 119.403 120.570 0.067 0.000 2.208 112 I HA -0.317 3.853 4.170 0.000 0.000 0.245 112 I C 2.475 178.633 176.117 0.069 0.000 1.097 112 I CA 1.942 63.276 61.300 0.056 0.000 1.363 112 I CB -0.391 37.639 38.000 0.050 0.000 1.051 112 I HN 0.601 nan 8.210 nan 0.000 0.413 113 H N 0.984 120.059 119.070 0.008 0.000 2.387 113 H HA -0.112 4.444 4.556 0.000 0.000 0.299 113 H C 1.833 177.165 175.328 0.007 0.000 1.099 113 H CA 1.560 57.613 56.048 0.007 0.000 1.315 113 H CB 0.060 29.827 29.762 0.008 0.000 1.380 113 H HN 0.329 nan 8.280 nan 0.000 0.513 114 A N 0.442 123.300 122.820 0.064 0.000 2.310 114 A HA 0.099 4.419 4.320 0.000 0.000 0.230 114 A C 0.386 177.957 177.584 -0.023 0.000 1.294 114 A CA 0.260 52.305 52.037 0.014 0.000 0.898 114 A CB -0.619 18.419 19.000 0.062 0.000 0.917 114 A HN 0.575 nan 8.150 nan 0.000 0.491 115 K N -0.637 119.735 120.400 -0.048 0.000 3.156 115 K HA -0.211 4.109 4.320 0.000 0.000 0.266 115 K C -0.056 176.537 176.600 -0.010 0.000 0.966 115 K CA 0.986 57.252 56.287 -0.034 0.000 0.719 115 K CB -1.226 31.248 32.500 -0.043 0.000 1.333 115 K HN 0.702 nan 8.250 nan 0.000 0.468 116 R N -0.687 119.816 120.500 0.004 0.000 2.905 116 R HA 0.502 4.842 4.340 0.000 0.000 0.260 116 R C 0.625 176.931 176.300 0.010 0.000 1.086 116 R CA -0.549 55.556 56.100 0.008 0.000 0.978 116 R CB 1.569 31.878 30.300 0.015 0.000 1.215 116 R HN 0.057 nan 8.270 nan 0.000 0.480 117 V N -2.657 117.261 119.914 0.007 0.000 3.199 117 V HA 0.303 4.423 4.120 0.000 0.000 0.331 117 V C -0.292 175.803 176.094 0.001 0.000 1.446 117 V CA -0.324 61.979 62.300 0.005 0.000 1.120 117 V CB 1.026 32.849 31.823 0.000 0.000 1.051 117 V HN 0.586 nan 8.190 nan 0.000 0.495 118 T N 4.188 118.745 114.554 0.005 0.000 2.833 118 T HA 0.643 4.993 4.350 0.000 0.000 0.297 118 T C -0.051 174.656 174.700 0.011 0.000 1.015 118 T CA -0.198 61.903 62.100 0.002 0.000 0.963 118 T CB 1.619 70.488 68.868 0.003 0.000 0.955 118 T HN 0.513 nan 8.240 nan 0.000 0.449 119 I N 1.710 122.284 120.570 0.007 0.000 2.618 119 I HA 0.520 4.690 4.170 0.000 0.000 0.284 119 I C -0.221 175.916 176.117 0.032 0.000 1.146 119 I CA 0.036 61.353 61.300 0.029 0.000 1.425 119 I CB 0.247 38.271 38.000 0.040 0.000 1.383 119 I HN 0.496 nan 8.210 nan 0.000 0.562 120 M N 5.660 125.286 119.600 0.043 0.000 2.593 120 M HA 0.394 4.874 4.480 0.000 0.000 0.290 120 M C -1.939 174.389 176.300 0.047 0.000 1.244 120 M CA -1.530 53.794 55.300 0.040 0.000 0.857 120 M CB 2.316 34.934 32.600 0.031 0.000 1.738 120 M HN 0.265 nan 8.290 nan 0.000 0.461 121 P HA -0.263 nan 4.420 nan 0.000 0.217 121 P C 0.763 178.083 177.300 0.035 0.000 1.158 121 P CA 1.857 64.982 63.100 0.042 0.000 0.887 121 P CB -0.187 31.534 31.700 0.034 0.000 0.792 122 K N -0.760 119.659 120.400 0.031 0.000 2.160 122 K HA -0.207 4.113 4.320 0.000 0.000 0.206 122 K C 1.434 178.050 176.600 0.027 0.000 1.047 122 K CA 1.850 58.153 56.287 0.027 0.000 0.930 122 K CB -1.125 31.391 32.500 0.027 0.000 0.720 122 K HN 0.170 nan 8.250 nan 0.000 0.450 123 D N 1.594 122.014 120.400 0.034 0.000 2.097 123 D HA -0.104 4.536 4.640 0.000 0.000 0.195 123 D C 2.180 178.494 176.300 0.024 0.000 0.989 123 D CA 1.267 55.288 54.000 0.034 0.000 0.827 123 D CB -0.183 40.645 40.800 0.048 0.000 0.966 123 D HN 0.323 nan 8.370 nan 0.000 0.456 124 I N 0.878 121.465 120.570 0.029 0.000 2.252 124 I HA -0.272 3.898 4.170 0.000 0.000 0.245 124 I C 2.438 178.554 176.117 -0.002 0.000 1.102 124 I CA 1.078 62.383 61.300 0.008 0.000 1.385 124 I CB -0.347 37.662 38.000 0.016 0.000 1.064 124 I HN -0.042 nan 8.210 nan 0.000 0.414 125 Q N 0.479 120.285 119.800 0.010 0.000 2.079 125 Q HA -0.212 4.128 4.340 0.000 0.000 0.200 125 Q C 2.273 178.275 176.000 0.003 0.000 0.974 125 Q CA 1.384 57.192 55.803 0.009 0.000 0.840 125 Q CB -0.251 28.495 28.738 0.014 0.000 0.898 125 Q HN 0.376 nan 8.270 nan 0.000 0.430 126 L N 0.693 121.917 121.223 0.002 0.000 2.017 126 L HA -0.122 4.218 4.340 0.000 0.000 0.208 126 L C 2.179 179.038 176.870 -0.018 0.000 1.073 126 L CA 2.089 56.925 54.840 -0.008 0.000 0.745 126 L CB -0.791 41.262 42.059 -0.010 0.000 0.894 126 L HN 0.151 nan 8.230 nan 0.000 0.432 127 A N -0.435 122.373 122.820 -0.020 0.000 1.940 127 A HA -0.224 4.096 4.320 0.000 0.000 0.219 127 A C 2.426 179.998 177.584 -0.020 0.000 1.176 127 A CA 1.937 53.957 52.037 -0.028 0.000 0.631 127 A CB -0.551 18.427 19.000 -0.037 0.000 0.814 127 A HN 0.543 nan 8.150 nan 0.000 0.446 128 R N -1.318 119.175 120.500 -0.012 0.000 2.093 128 R HA -0.060 4.280 4.340 0.000 0.000 0.224 128 R C 2.417 178.722 176.300 0.008 0.000 1.101 128 R CA 1.212 57.316 56.100 0.006 0.000 0.979 128 R CB -0.250 30.060 30.300 0.017 0.000 0.877 128 R HN 0.504 nan 8.270 nan 0.000 0.441 129 R N 1.771 122.272 120.500 0.002 0.000 2.096 129 R HA -0.108 4.232 4.340 0.000 0.000 0.240 129 R C 1.784 178.082 176.300 -0.003 0.000 1.139 129 R CA 1.765 57.866 56.100 0.001 0.000 0.952 129 R CB -0.650 29.649 30.300 -0.001 0.000 0.854 129 R HN 0.217 nan 8.270 nan 0.000 0.436 130 I N -0.162 120.402 120.570 -0.009 0.000 2.676 130 I HA -0.107 4.063 4.170 0.000 0.000 0.259 130 I C 2.230 178.343 176.117 -0.007 0.000 1.194 130 I CA 0.900 62.192 61.300 -0.013 0.000 1.473 130 I CB -0.229 37.755 38.000 -0.026 0.000 1.096 130 I HN 0.168 nan 8.210 nan 0.000 0.443 131 R N 0.597 121.097 120.500 -0.000 0.000 2.148 131 R HA 0.007 4.347 4.340 0.000 0.000 0.223 131 R C 1.637 177.944 176.300 0.012 0.000 1.088 131 R CA 1.070 57.176 56.100 0.010 0.000 0.985 131 R CB 0.034 30.349 30.300 0.025 0.000 0.880 131 R HN 0.495 nan 8.270 nan 0.000 0.451 132 G N 0.431 109.237 108.800 0.010 0.000 2.253 132 G HA2 -0.237 3.723 3.960 0.000 0.000 0.209 132 G HA3 -0.237 3.723 3.960 0.000 0.000 0.209 132 G C -0.509 174.396 174.900 0.009 0.000 0.997 132 G CA -0.175 44.929 45.100 0.007 0.000 0.640 132 G HN 0.430 nan 8.290 nan 0.000 0.496 133 E N 2.000 122.211 120.200 0.018 0.000 2.029 133 E HA 0.593 4.944 4.350 0.000 0.000 0.276 133 E C 0.370 176.980 176.600 0.017 0.000 1.163 133 E CA -0.398 56.014 56.400 0.019 0.000 0.909 133 E CB 0.226 29.950 29.700 0.040 0.000 1.046 133 E HN 0.541 nan 8.360 nan 0.000 0.406 134 R N 1.337 121.843 120.500 0.011 0.000 0.913 134 R HA 0.029 4.369 4.340 0.000 0.000 0.433 134 R C -0.338 175.966 176.300 0.006 0.000 1.364 134 R CA 0.121 56.226 56.100 0.009 0.000 1.039 134 R CB -1.314 28.992 30.300 0.012 0.000 3.164 134 R HN 1.165 nan 8.270 nan 0.000 0.522 135 A N 0.000 122.823 122.820 0.005 0.000 2.254 135 A HA 0.000 4.320 4.320 0.000 0.000 0.244 135 A CA 0.000 52.039 52.037 0.003 0.000 0.836 135 A CB 0.000 19.001 19.000 0.002 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486