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 3a6n_1_E DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLMREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEACE SYLVGLFEDT NLCVIHAKRV 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 0.000 177.307 177.300 0.012 0.000 1.155 38 P CA 0.000 63.105 63.100 0.008 0.000 0.800 38 P CB 0.000 31.701 31.700 0.002 0.000 0.726 39 H N 1.403 120.418 119.070 -0.092 0.000 2.469 39 H HA 0.625 5.181 4.556 0.000 0.000 0.342 39 H C -0.778 174.440 175.328 -0.183 0.000 1.115 39 H CA -0.289 55.669 56.048 -0.150 0.000 1.204 39 H CB 1.396 31.044 29.762 -0.190 0.000 1.492 39 H HN 0.240 nan 8.280 nan 0.000 0.499 40 R N 4.327 124.517 120.500 -0.517 0.000 2.538 40 R HA 0.171 4.511 4.340 0.000 0.000 0.292 40 R C -1.147 174.928 176.300 -0.374 0.000 1.008 40 R CA -0.837 55.086 56.100 -0.294 0.000 0.896 40 R CB 1.659 31.870 30.300 -0.149 0.000 1.187 40 R HN 0.439 nan 8.270 nan 0.000 0.440 41 Y N 1.790 122.071 120.300 -0.032 0.000 2.397 41 Y HA 0.156 4.707 4.550 0.000 0.000 0.335 41 Y C 1.151 177.032 175.900 -0.032 0.000 1.213 41 Y CA 0.040 58.136 58.100 -0.008 0.000 1.391 41 Y CB 0.595 39.087 38.460 0.054 0.000 1.293 41 Y HN 0.227 nan 8.280 nan 0.000 0.557 42 R N 4.186 124.769 120.500 0.139 0.000 2.594 42 R HA 0.177 4.517 4.340 0.000 0.000 0.272 42 R C -2.306 174.035 176.300 0.068 0.000 1.074 42 R CA -1.700 54.438 56.100 0.063 0.000 1.105 42 R CB -0.211 30.113 30.300 0.040 0.000 1.008 42 R HN 0.423 nan 8.270 nan 0.000 0.472 43 P HA -0.071 nan 4.420 nan 0.000 0.263 43 P C 0.402 177.715 177.300 0.023 0.000 1.195 43 P CA 0.727 63.846 63.100 0.031 0.000 0.762 43 P CB 0.926 32.637 31.700 0.018 0.000 0.799 44 G N 2.784 111.594 108.800 0.016 0.000 2.481 44 G HA2 -0.236 3.724 3.960 0.000 0.000 0.200 44 G HA3 -0.236 3.724 3.960 0.000 0.000 0.200 44 G C 1.153 176.047 174.900 -0.010 0.000 1.012 44 G CA 0.321 45.423 45.100 0.003 0.000 0.676 44 G HN 0.433 nan 8.290 nan 0.000 0.488 45 T N 1.337 115.889 114.554 -0.004 0.000 2.777 45 T HA -0.000 4.350 4.350 0.000 0.000 0.266 45 T C 2.493 177.125 174.700 -0.114 0.000 1.040 45 T CA 2.041 64.112 62.100 -0.048 0.000 1.141 45 T CB -0.185 68.676 68.868 -0.013 0.000 0.868 45 T HN 0.312 nan 8.240 nan 0.000 0.444 46 V N 1.712 121.572 119.914 -0.091 0.000 2.453 46 V HA -0.071 4.049 4.120 0.000 0.000 0.247 46 V C 2.876 178.935 176.094 -0.059 0.000 1.048 46 V CA 1.357 63.594 62.300 -0.105 0.000 1.049 46 V CB -1.264 30.538 31.823 -0.036 0.000 0.672 46 V HN 0.488 nan 8.190 nan 0.000 0.457 47 A N 0.331 123.132 122.820 -0.031 0.000 1.883 47 A HA -0.202 4.118 4.320 0.000 0.000 0.217 47 A C 2.223 179.791 177.584 -0.026 0.000 1.186 47 A CA 2.050 54.076 52.037 -0.019 0.000 0.624 47 A CB -0.626 18.364 19.000 -0.016 0.000 0.822 47 A HN 0.501 nan 8.150 nan 0.000 0.444 48 L N -1.358 119.841 121.223 -0.039 0.000 2.141 48 L HA -0.132 4.209 4.340 0.000 0.000 0.209 48 L C 2.808 179.642 176.870 -0.060 0.000 1.094 48 L CA 1.213 56.028 54.840 -0.041 0.000 0.763 48 L CB -0.428 41.607 42.059 -0.041 0.000 0.908 48 L HN 0.374 nan 8.230 nan 0.000 0.437 49 R N 0.377 120.824 120.500 -0.088 0.000 2.081 49 R HA -0.170 4.170 4.340 0.000 0.000 0.235 49 R C 2.059 178.292 176.300 -0.112 0.000 1.131 49 R CA 1.587 57.617 56.100 -0.117 0.000 0.960 49 R CB -0.069 30.133 30.300 -0.164 0.000 0.856 49 R HN 0.484 nan 8.270 nan 0.000 0.436 50 E N -0.044 120.116 120.200 -0.068 0.000 2.152 50 E HA -0.126 4.225 4.350 0.000 0.000 0.192 50 E C 2.041 178.654 176.600 0.022 0.000 0.983 50 E CA 0.862 57.243 56.400 -0.032 0.000 0.818 50 E CB -0.001 29.772 29.700 0.122 0.000 0.758 50 E HN 0.369 nan 8.360 nan 0.000 0.467 51 I N 0.936 121.518 120.570 0.019 0.000 2.202 51 I HA -0.269 3.902 4.170 0.000 0.000 0.242 51 I C 2.457 178.569 176.117 -0.008 0.000 1.091 51 I CA 1.152 62.471 61.300 0.031 0.000 1.368 51 I CB -0.231 37.772 38.000 0.005 0.000 1.058 51 I HN 0.023 nan 8.210 nan 0.000 0.410 52 R N 0.237 120.707 120.500 -0.049 0.000 2.105 52 R HA -0.194 4.146 4.340 0.000 0.000 0.239 52 R C 2.446 178.683 176.300 -0.104 0.000 1.135 52 R CA 1.341 57.402 56.100 -0.064 0.000 0.967 52 R CB -0.396 29.861 30.300 -0.071 0.000 0.861 52 R HN 0.364 nan 8.270 nan 0.000 0.442 53 R N 0.055 120.442 120.500 -0.189 0.000 2.062 53 R HA -0.142 4.198 4.340 0.000 0.000 0.229 53 R C 1.546 177.629 176.300 -0.361 0.000 1.128 53 R CA 1.500 57.402 56.100 -0.329 0.000 0.960 53 R CB -0.174 29.807 30.300 -0.533 0.000 0.855 53 R HN 0.196 nan 8.270 nan 0.000 0.432 54 Y N 0.854 121.133 120.300 -0.034 0.000 2.457 54 Y HA 0.023 4.573 4.550 0.000 0.000 0.292 54 Y C 2.097 177.982 175.900 -0.025 0.000 1.125 54 Y CA 0.805 58.887 58.100 -0.030 0.000 1.254 54 Y CB 0.009 38.447 38.460 -0.037 0.000 1.012 54 Y HN 0.185 nan 8.280 nan 0.000 0.555 55 Q N -0.265 119.578 119.800 0.071 0.000 2.432 55 Q HA -0.089 4.252 4.340 0.000 0.000 0.205 55 Q C 1.934 177.943 176.000 0.014 0.000 0.945 55 Q CA 0.532 56.361 55.803 0.043 0.000 0.924 55 Q CB 0.159 28.912 28.738 0.024 0.000 1.016 55 Q HN 0.402 nan 8.270 nan 0.000 0.503 56 K N 0.706 121.099 120.400 -0.012 0.000 2.262 56 K HA 0.003 4.323 4.320 0.000 0.000 0.200 56 K C 0.678 177.270 176.600 -0.013 0.000 1.049 56 K CA 0.428 56.701 56.287 -0.024 0.000 0.979 56 K CB 0.466 32.934 32.500 -0.054 0.000 0.773 56 K HN 0.091 nan 8.250 nan 0.000 0.474 57 S N -0.773 114.927 115.700 0.000 0.000 2.713 57 S HA 0.178 4.648 4.470 0.000 0.000 0.283 57 S C 0.578 175.204 174.600 0.043 0.000 1.161 57 S CA -0.307 57.905 58.200 0.020 0.000 0.999 57 S CB 1.590 64.806 63.200 0.026 0.000 1.039 57 S HN 0.207 nan 8.310 nan 0.000 0.548 58 T N -2.856 111.718 114.554 0.033 0.000 3.111 58 T HA 0.203 4.553 4.350 0.000 0.000 0.284 58 T C 0.337 175.051 174.700 0.022 0.000 0.983 58 T CA -0.394 61.721 62.100 0.027 0.000 0.900 58 T CB -0.263 68.613 68.868 0.013 0.000 1.132 58 T HN 0.791 nan 8.240 nan 0.000 0.531 59 E N 2.199 122.419 120.200 0.034 0.000 2.392 59 E HA 0.215 4.566 4.350 0.000 0.000 0.259 59 E C -0.348 176.256 176.600 0.007 0.000 1.108 59 E CA -0.563 55.849 56.400 0.021 0.000 0.916 59 E CB 0.848 30.568 29.700 0.032 0.000 0.989 59 E HN 0.430 nan 8.360 nan 0.000 0.432 60 L N 2.115 123.325 121.223 -0.022 0.000 2.456 60 L HA -0.002 4.339 4.340 0.000 0.000 0.272 60 L C 1.304 178.145 176.870 -0.049 0.000 1.189 60 L CA -0.140 54.667 54.840 -0.056 0.000 0.846 60 L CB 0.226 42.230 42.059 -0.093 0.000 1.111 60 L HN 0.526 nan 8.230 nan 0.000 0.475 61 L N 4.046 125.225 121.223 -0.073 0.000 2.585 61 L HA 0.273 4.613 4.340 0.000 0.000 0.226 61 L C 0.337 177.159 176.870 -0.079 0.000 1.113 61 L CA 0.134 54.916 54.840 -0.097 0.000 0.876 61 L CB 0.115 42.073 42.059 -0.167 0.000 1.072 61 L HN 0.488 nan 8.230 nan 0.000 0.468 62 I N 0.267 120.798 120.570 -0.065 0.000 2.359 62 I HA 0.229 4.399 4.170 0.000 0.000 0.294 62 I C 0.308 176.421 176.117 -0.007 0.000 0.987 62 I CA -0.733 60.554 61.300 -0.021 0.000 1.225 62 I CB 1.440 39.442 38.000 0.004 0.000 1.366 62 I HN 0.036 nan 8.210 nan 0.000 0.466 63 R N 4.058 124.572 120.500 0.024 0.000 2.640 63 R HA -0.028 4.312 4.340 0.000 0.000 0.270 63 R C 0.834 177.172 176.300 0.062 0.000 1.024 63 R CA -0.257 55.862 56.100 0.032 0.000 1.085 63 R CB 0.374 30.695 30.300 0.034 0.000 0.963 63 R HN 0.404 nan 8.270 nan 0.000 0.426 64 K N 1.881 122.310 120.400 0.047 0.000 1.969 64 K HA -0.181 4.139 4.320 0.000 0.000 0.216 64 K C 1.713 178.376 176.600 0.105 0.000 1.048 64 K CA 1.449 57.778 56.287 0.070 0.000 0.948 64 K CB -0.507 32.016 32.500 0.039 0.000 0.726 64 K HN 0.436 nan 8.250 nan 0.000 0.442 65 L N 0.999 122.259 121.223 0.062 0.000 1.990 65 L HA -0.154 4.186 4.340 0.000 0.000 0.213 65 L C -1.191 175.703 176.870 0.040 0.000 1.072 65 L CA 2.071 56.938 54.840 0.044 0.000 0.755 65 L CB -1.334 40.741 42.059 0.026 0.000 0.889 65 L HN 0.178 nan 8.230 nan 0.000 0.432 66 P HA -0.228 nan 4.420 nan 0.000 0.216 66 P C 1.651 178.969 177.300 0.030 0.000 1.150 66 P CA 1.602 64.722 63.100 0.034 0.000 0.843 66 P CB -0.243 31.485 31.700 0.048 0.000 0.787 67 F N 0.417 120.347 119.950 -0.034 0.000 2.146 67 F HA -0.151 4.376 4.527 0.000 0.000 0.298 67 F C 2.420 178.177 175.800 -0.073 0.000 1.096 67 F CA 1.417 59.390 58.000 -0.045 0.000 1.275 67 F CB -0.662 38.315 39.000 -0.039 0.000 1.008 67 F HN -0.155 nan 8.300 nan 0.000 0.480 68 Q N 0.224 120.011 119.800 -0.022 0.000 2.170 68 Q HA -0.191 4.149 4.340 0.000 0.000 0.203 68 Q C 2.282 178.142 176.000 -0.233 0.000 0.976 68 Q CA 1.664 57.384 55.803 -0.137 0.000 0.858 68 Q CB -0.114 28.608 28.738 -0.028 0.000 0.907 68 Q HN 0.393 nan 8.270 nan 0.000 0.433 69 R N -0.412 119.989 120.500 -0.165 0.000 2.090 69 R HA -0.093 4.248 4.340 0.000 0.000 0.228 69 R C 2.273 178.455 176.300 -0.197 0.000 1.110 69 R CA 1.040 57.054 56.100 -0.144 0.000 0.973 69 R CB -0.273 29.977 30.300 -0.083 0.000 0.869 69 R HN 0.268 nan 8.270 nan 0.000 0.440 70 L N 1.092 122.154 121.223 -0.269 0.000 2.046 70 L HA -0.143 4.197 4.340 0.000 0.000 0.208 70 L C 2.212 178.866 176.870 -0.359 0.000 1.077 70 L CA 1.676 56.341 54.840 -0.292 0.000 0.747 70 L CB -0.393 41.466 42.059 -0.333 0.000 0.896 70 L HN 0.172 nan 8.230 nan 0.000 0.432 71 M N -0.990 118.283 119.600 -0.544 0.000 2.132 71 M HA -0.210 4.271 4.480 0.000 0.000 0.263 71 M C 2.351 178.438 176.300 -0.354 0.000 1.065 71 M CA 1.661 56.659 55.300 -0.503 0.000 1.122 71 M CB -0.272 31.936 32.600 -0.653 0.000 1.365 71 M HN 0.260 nan 8.290 nan 0.000 0.411 72 R N 0.062 120.361 120.500 -0.335 0.000 2.092 72 R HA -0.149 4.192 4.340 0.000 0.000 0.231 72 R C 2.247 178.511 176.300 -0.059 0.000 1.119 72 R CA 1.745 57.737 56.100 -0.180 0.000 0.970 72 R CB -0.436 29.781 30.300 -0.138 0.000 0.864 72 R HN 0.594 nan 8.270 nan 0.000 0.440 73 E N 1.180 121.328 120.200 -0.087 0.000 2.031 73 E HA -0.184 4.166 4.350 0.000 0.000 0.193 73 E C 1.966 178.555 176.600 -0.019 0.000 0.994 73 E CA 1.144 57.518 56.400 -0.044 0.000 0.800 73 E CB -0.010 29.653 29.700 -0.061 0.000 0.752 73 E HN 0.252 nan 8.360 nan 0.000 0.447 74 I N 1.063 121.603 120.570 -0.051 0.000 2.226 74 I HA -0.266 3.904 4.170 0.000 0.000 0.245 74 I C 2.613 178.761 176.117 0.052 0.000 1.100 74 I CA 1.029 62.318 61.300 -0.019 0.000 1.374 74 I CB -0.338 37.621 38.000 -0.068 0.000 1.057 74 I HN 0.194 nan 8.210 nan 0.000 0.413 75 A N 0.010 122.873 122.820 0.072 0.000 1.877 75 A HA -0.289 4.032 4.320 0.000 0.000 0.216 75 A C 2.323 180.036 177.584 0.216 0.000 1.186 75 A CA 1.782 53.945 52.037 0.210 0.000 0.620 75 A CB -0.752 18.488 19.000 0.400 0.000 0.822 75 A HN 0.484 nan 8.150 nan 0.000 0.443 76 Q N -0.590 119.298 119.800 0.147 0.000 2.135 76 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 76 Q C 0.989 177.041 176.000 0.085 0.000 0.981 76 Q CA 1.761 57.628 55.803 0.105 0.000 0.856 76 Q CB -0.166 28.612 28.738 0.068 0.000 0.902 76 Q HN 0.597 nan 8.270 nan 0.000 0.425 77 D N -0.678 119.777 120.400 0.092 0.000 2.310 77 D HA -0.109 4.531 4.640 0.000 0.000 0.212 77 D C 1.194 177.571 176.300 0.128 0.000 0.965 77 D CA 0.605 54.655 54.000 0.082 0.000 0.879 77 D CB -0.007 40.835 40.800 0.069 0.000 0.921 77 D HN 0.267 nan 8.370 nan 0.000 0.510 78 F N 0.342 120.299 119.950 0.011 0.000 2.383 78 F HA 0.173 4.700 4.527 0.000 0.000 0.287 78 F C 0.535 176.339 175.800 0.007 0.000 1.069 78 F CA 0.543 58.549 58.000 0.009 0.000 1.402 78 F CB 0.631 39.639 39.000 0.014 0.000 1.116 78 F HN -0.371 nan 8.300 nan 0.000 0.549 79 K N 0.930 121.332 120.400 0.003 0.000 2.565 79 K HA 0.202 4.522 4.320 0.000 0.000 0.251 79 K C -0.802 175.798 176.600 -0.001 0.000 0.956 79 K CA -0.218 56.014 56.287 -0.093 0.000 0.809 79 K CB 1.252 33.707 32.500 -0.075 0.000 1.267 79 K HN 0.200 nan 8.250 nan 0.000 0.438 80 T N -0.159 114.378 114.554 -0.029 0.000 2.828 80 T HA 0.242 4.592 4.350 0.000 0.000 0.290 80 T C 0.112 174.809 174.700 -0.005 0.000 1.019 80 T CA 0.004 62.102 62.100 -0.004 0.000 1.031 80 T CB 0.381 69.240 68.868 -0.015 0.000 1.001 80 T HN 0.652 nan 8.240 nan 0.000 0.531 81 D N -0.629 119.776 120.400 0.009 0.000 2.911 81 D HA -0.150 4.490 4.640 0.000 0.000 0.227 81 D C -0.169 176.123 176.300 -0.013 0.000 1.164 81 D CA 0.414 54.416 54.000 0.002 0.000 0.782 81 D CB -1.553 39.240 40.800 -0.011 0.000 1.094 81 D HN 0.555 nan 8.370 nan 0.000 0.425 82 L N 0.034 121.251 121.223 -0.009 0.000 2.417 82 L HA 0.293 4.633 4.340 0.000 0.000 0.268 82 L C 1.299 178.097 176.870 -0.122 0.000 1.158 82 L CA 0.095 54.870 54.840 -0.109 0.000 0.819 82 L CB 0.750 42.723 42.059 -0.143 0.000 1.112 82 L HN -0.171 nan 8.230 nan 0.000 0.458 83 R N 1.875 122.214 120.500 -0.268 0.000 2.832 83 R HA 0.645 4.986 4.340 0.000 0.000 0.271 83 R C -1.583 174.477 176.300 -0.401 0.000 0.996 83 R CA -0.739 55.275 56.100 -0.143 0.000 0.977 83 R CB 2.019 32.284 30.300 -0.058 0.000 1.168 83 R HN 0.258 nan 8.270 nan 0.000 0.482 84 F N 0.489 120.450 119.950 0.019 0.000 2.547 84 F HA 0.299 4.826 4.527 0.000 0.000 0.316 84 F C 0.285 176.099 175.800 0.023 0.000 1.121 84 F CA -0.844 57.170 58.000 0.023 0.000 0.911 84 F CB 1.960 40.976 39.000 0.026 0.000 1.179 84 F HN 0.187 nan 8.300 nan 0.000 0.443 85 Q N 1.106 121.013 119.800 0.178 0.000 2.364 85 Q HA 0.127 4.467 4.340 0.000 0.000 0.267 85 Q C 1.240 177.325 176.000 0.141 0.000 0.999 85 Q CA 0.257 56.132 55.803 0.119 0.000 0.886 85 Q CB 1.279 30.064 28.738 0.078 0.000 1.243 85 Q HN 0.922 nan 8.270 nan 0.000 0.415 86 S N 0.681 116.441 115.700 0.100 0.000 2.374 86 S HA -0.237 4.233 4.470 0.000 0.000 0.227 86 S C 1.883 176.530 174.600 0.079 0.000 1.037 86 S CA 1.701 59.952 58.200 0.085 0.000 1.024 86 S CB -0.457 62.778 63.200 0.059 0.000 0.861 86 S HN 0.734 nan 8.310 nan 0.000 0.456 87 S N 2.290 118.031 115.700 0.068 0.000 2.474 87 S HA 0.218 4.689 4.470 0.000 0.000 0.235 87 S C 1.939 176.583 174.600 0.073 0.000 0.997 87 S CA 0.618 58.852 58.200 0.057 0.000 0.949 87 S CB -0.719 62.507 63.200 0.043 0.000 0.766 87 S HN 0.797 nan 8.310 nan 0.000 0.517 88 A N 1.442 124.326 122.820 0.107 0.000 1.968 88 A HA 0.150 4.470 4.320 0.000 0.000 0.217 88 A C 2.314 179.987 177.584 0.148 0.000 1.169 88 A CA 1.355 53.478 52.037 0.142 0.000 0.638 88 A CB -0.838 18.290 19.000 0.214 0.000 0.812 88 A HN 0.456 nan 8.150 nan 0.000 0.446 89 V N -0.201 119.791 119.914 0.131 0.000 2.379 89 V HA -0.229 3.891 4.120 0.000 0.000 0.245 89 V C 2.624 178.787 176.094 0.117 0.000 1.044 89 V CA 1.760 64.128 62.300 0.114 0.000 1.036 89 V CB -0.669 31.200 31.823 0.076 0.000 0.664 89 V HN 0.463 nan 8.190 nan 0.000 0.453 90 M N 0.225 119.862 119.600 0.062 0.000 2.132 90 M HA -0.076 4.404 4.480 0.000 0.000 0.263 90 M C 2.437 178.733 176.300 -0.007 0.000 1.065 90 M CA 2.108 57.411 55.300 0.006 0.000 1.122 90 M CB -1.519 31.085 32.600 0.007 0.000 1.365 90 M HN 0.400 nan 8.290 nan 0.000 0.411 91 A N 0.147 122.984 122.820 0.029 0.000 1.933 91 A HA -0.131 4.190 4.320 0.000 0.000 0.218 91 A C 2.337 179.937 177.584 0.027 0.000 1.175 91 A CA 1.324 53.376 52.037 0.025 0.000 0.628 91 A CB -0.868 18.157 19.000 0.042 0.000 0.814 91 A HN 0.466 nan 8.150 nan 0.000 0.444 92 L N -1.350 119.916 121.223 0.072 0.000 2.072 92 L HA -0.188 4.152 4.340 0.000 0.000 0.205 92 L C 2.879 179.767 176.870 0.030 0.000 1.079 92 L CA 1.625 56.539 54.840 0.123 0.000 0.752 92 L CB -0.418 41.789 42.059 0.248 0.000 0.906 92 L HN 0.539 nan 8.230 nan 0.000 0.436 93 Q N -0.229 119.442 119.800 -0.216 0.000 2.079 93 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 93 Q C 2.150 177.934 176.000 -0.360 0.000 0.974 93 Q CA 1.280 56.605 55.803 -0.797 0.000 0.840 93 Q CB 0.179 28.322 28.738 -0.991 0.000 0.898 93 Q HN 0.353 nan 8.270 nan 0.000 0.430 94 E N 0.062 120.151 120.200 -0.185 0.000 2.058 94 E HA -0.204 4.146 4.350 0.000 0.000 0.194 94 E C 1.829 178.398 176.600 -0.052 0.000 0.997 94 E CA 1.244 57.585 56.400 -0.099 0.000 0.801 94 E CB -0.221 29.448 29.700 -0.053 0.000 0.746 94 E HN 0.453 nan 8.360 nan 0.000 0.450 95 A N 0.581 123.385 122.820 -0.027 0.000 1.898 95 A HA -0.173 4.148 4.320 0.000 0.000 0.216 95 A C 2.645 180.258 177.584 0.050 0.000 1.181 95 A CA 1.390 53.437 52.037 0.017 0.000 0.620 95 A CB -0.844 18.167 19.000 0.019 0.000 0.819 95 A HN 0.344 nan 8.150 nan 0.000 0.442 96 C N -0.622 118.694 119.300 0.027 0.000 2.429 96 C HA -0.071 4.389 4.460 0.000 0.000 0.277 96 C C 2.654 177.702 174.990 0.096 0.000 1.262 96 C CA 1.174 60.245 59.018 0.088 0.000 1.733 96 C CB -1.195 26.620 27.740 0.125 0.000 2.010 96 C HN 0.663 nan 8.230 nan 0.000 0.483 97 E N 0.252 120.447 120.200 -0.008 0.000 2.107 97 E HA -0.159 4.191 4.350 0.000 0.000 0.191 97 E C 2.299 178.917 176.600 0.030 0.000 0.982 97 E CA 1.195 57.595 56.400 -0.000 0.000 0.809 97 E CB -0.244 29.416 29.700 -0.065 0.000 0.756 97 E HN 0.603 nan 8.360 nan 0.000 0.459 98 S N 0.125 115.845 115.700 0.033 0.000 2.383 98 S HA -0.199 4.271 4.470 0.000 0.000 0.227 98 S C 1.965 176.593 174.600 0.046 0.000 1.026 98 S CA 0.966 59.187 58.200 0.035 0.000 0.981 98 S CB -0.241 62.981 63.200 0.036 0.000 0.818 98 S HN 0.418 nan 8.310 nan 0.000 0.472 99 Y N 1.760 122.045 120.300 -0.026 0.000 2.163 99 Y HA 0.048 4.598 4.550 0.000 0.000 0.288 99 Y C 1.928 177.788 175.900 -0.066 0.000 1.136 99 Y CA 1.688 59.765 58.100 -0.039 0.000 1.147 99 Y CB -0.488 37.950 38.460 -0.037 0.000 0.987 99 Y HN 0.238 nan 8.280 nan 0.000 0.509 100 L N -1.004 120.156 121.223 -0.106 0.000 2.017 100 L HA -0.230 4.111 4.340 0.000 0.000 0.208 100 L C 2.408 179.169 176.870 -0.182 0.000 1.073 100 L CA 1.266 55.959 54.840 -0.244 0.000 0.745 100 L CB -0.839 41.222 42.059 0.002 0.000 0.894 100 L HN 0.136 nan 8.230 nan 0.000 0.432 101 V N 0.283 120.207 119.914 0.018 0.000 2.287 101 V HA -0.253 3.867 4.120 0.000 0.000 0.248 101 V C 2.598 178.701 176.094 0.015 0.000 1.053 101 V CA 2.136 64.499 62.300 0.105 0.000 1.027 101 V CB -1.231 30.630 31.823 0.062 0.000 0.646 101 V HN 0.597 nan 8.190 nan 0.000 0.447 102 G N -0.573 108.173 108.800 -0.090 0.000 2.432 102 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 102 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 102 G C 1.564 176.352 174.900 -0.186 0.000 1.135 102 G CA 1.020 46.052 45.100 -0.113 0.000 0.767 102 G HN 0.460 nan 8.290 nan 0.000 0.550 103 L N -0.671 120.328 121.223 -0.373 0.000 2.109 103 L HA 0.253 4.593 4.340 0.000 0.000 0.207 103 L C 2.326 179.019 176.870 -0.296 0.000 1.086 103 L CA 1.275 55.849 54.840 -0.444 0.000 0.760 103 L CB -0.440 41.175 42.059 -0.741 0.000 0.910 103 L HN 0.142 nan 8.230 nan 0.000 0.437 104 F N 0.430 120.298 119.950 -0.136 0.000 2.293 104 F HA -0.108 4.419 4.527 0.000 0.000 0.300 104 F C 2.338 178.100 175.800 -0.062 0.000 1.086 104 F CA 1.253 59.204 58.000 -0.083 0.000 1.375 104 F CB -0.539 38.420 39.000 -0.068 0.000 1.045 104 F HN 0.240 nan 8.300 nan 0.000 0.516 105 E N -0.051 120.210 120.200 0.102 0.000 2.047 105 E HA -0.191 4.160 4.350 0.000 0.000 0.191 105 E C 1.713 178.328 176.600 0.025 0.000 0.987 105 E CA 1.408 57.840 56.400 0.053 0.000 0.799 105 E CB -0.272 29.441 29.700 0.021 0.000 0.752 105 E HN 0.283 nan 8.360 nan 0.000 0.449 106 D N 0.387 120.779 120.400 -0.013 0.000 2.123 106 D HA -0.119 4.521 4.640 0.000 0.000 0.196 106 D C 1.998 178.293 176.300 -0.008 0.000 0.992 106 D CA 1.371 55.355 54.000 -0.027 0.000 0.833 106 D CB -0.530 40.233 40.800 -0.063 0.000 0.954 106 D HN 0.080 nan 8.370 nan 0.000 0.455 107 T N 0.450 115.006 114.554 0.003 0.000 2.788 107 T HA -0.152 4.198 4.350 0.000 0.000 0.268 107 T C 1.687 176.427 174.700 0.065 0.000 1.044 107 T CA 1.182 63.304 62.100 0.036 0.000 1.139 107 T CB -0.262 68.649 68.868 0.071 0.000 0.867 107 T HN 0.065 nan 8.240 nan 0.000 0.454 108 N N 0.812 119.559 118.700 0.078 0.000 2.309 108 N HA 0.062 4.802 4.740 0.000 0.000 0.182 108 N C 1.625 177.164 175.510 0.049 0.000 1.018 108 N CA 0.676 53.764 53.050 0.064 0.000 0.876 108 N CB -0.373 38.148 38.487 0.058 0.000 0.972 108 N HN 0.349 nan 8.380 nan 0.000 0.434 109 L N -0.640 120.606 121.223 0.038 0.000 2.156 109 L HA -0.136 4.205 4.340 0.000 0.000 0.208 109 L C 2.100 179.007 176.870 0.061 0.000 1.095 109 L CA 0.582 55.444 54.840 0.037 0.000 0.770 109 L CB -0.358 41.707 42.059 0.010 0.000 0.914 109 L HN 0.315 nan 8.230 nan 0.000 0.439 110 C N -1.051 118.279 119.300 0.050 0.000 2.453 110 C HA -0.106 4.354 4.460 0.000 0.000 0.277 110 C C 2.781 177.837 174.990 0.110 0.000 1.262 110 C CA 0.215 59.279 59.018 0.076 0.000 1.718 110 C CB -0.546 27.221 27.740 0.045 0.000 2.031 110 C HN 0.316 nan 8.230 nan 0.000 0.480 111 V N 1.610 121.569 119.914 0.075 0.000 2.231 111 V HA -0.286 3.834 4.120 0.000 0.000 0.248 111 V C 2.196 178.324 176.094 0.057 0.000 1.054 111 V CA 2.452 64.787 62.300 0.059 0.000 1.015 111 V CB -0.710 31.141 31.823 0.047 0.000 0.638 111 V HN 0.513 nan 8.190 nan 0.000 0.444 112 I N -0.455 120.151 120.570 0.060 0.000 2.264 112 I HA -0.309 3.861 4.170 0.000 0.000 0.248 112 I C 2.568 178.723 176.117 0.063 0.000 1.111 112 I CA 2.065 63.395 61.300 0.050 0.000 1.382 112 I CB -0.675 37.355 38.000 0.049 0.000 1.060 112 I HN 0.488 nan 8.210 nan 0.000 0.418 113 H N 1.380 120.454 119.070 0.006 0.000 2.457 113 H HA -0.031 4.525 4.556 0.000 0.000 0.294 113 H C 1.935 177.266 175.328 0.005 0.000 1.064 113 H CA 1.370 57.421 56.048 0.005 0.000 1.330 113 H CB 0.351 30.115 29.762 0.004 0.000 1.395 113 H HN 0.338 nan 8.280 nan 0.000 0.541 114 A N 0.855 123.676 122.820 0.002 0.000 2.276 114 A HA 0.092 4.412 4.320 0.000 0.000 0.212 114 A C 0.892 178.441 177.584 -0.058 0.000 1.230 114 A CA 0.069 52.080 52.037 -0.042 0.000 0.844 114 A CB -0.259 18.761 19.000 0.033 0.000 0.860 114 A HN 0.463 nan 8.150 nan 0.000 0.486 115 K N -0.922 119.439 120.400 -0.064 0.000 3.096 115 K HA -0.190 4.130 4.320 0.000 0.000 0.266 115 K C 0.021 176.610 176.600 -0.020 0.000 1.043 115 K CA 0.950 57.210 56.287 -0.045 0.000 0.758 115 K CB -1.075 31.388 32.500 -0.062 0.000 1.260 115 K HN 0.684 nan 8.250 nan 0.000 0.481 116 R N -1.179 119.318 120.500 -0.005 0.000 3.076 116 R HA 0.576 4.916 4.340 0.000 0.000 0.239 116 R C 0.404 176.709 176.300 0.008 0.000 1.392 116 R CA -0.682 55.420 56.100 0.003 0.000 1.044 116 R CB 1.485 31.790 30.300 0.009 0.000 1.389 116 R HN -0.000 nan 8.270 nan 0.000 0.498 117 V N -0.284 119.635 119.914 0.009 0.000 3.400 117 V HA 0.120 4.240 4.120 0.000 0.000 0.281 117 V C -0.814 175.284 176.094 0.008 0.000 1.617 117 V CA 0.556 62.861 62.300 0.008 0.000 1.044 117 V CB 1.494 33.319 31.823 0.003 0.000 0.858 117 V HN 0.755 nan 8.190 nan 0.000 0.425 118 T N 4.268 118.828 114.554 0.010 0.000 2.753 118 T HA 0.493 4.843 4.350 0.000 0.000 0.297 118 T C 0.074 174.787 174.700 0.022 0.000 0.981 118 T CA -0.055 62.051 62.100 0.010 0.000 0.956 118 T CB 0.738 69.611 68.868 0.009 0.000 0.936 118 T HN 0.458 nan 8.240 nan 0.000 0.463 119 I N 1.599 122.186 120.570 0.028 0.000 2.648 119 I HA 0.454 4.624 4.170 0.000 0.000 0.284 119 I C -0.180 175.970 176.117 0.055 0.000 1.153 119 I CA -0.142 61.191 61.300 0.055 0.000 1.426 119 I CB 0.318 38.373 38.000 0.093 0.000 1.381 119 I HN 0.479 nan 8.210 nan 0.000 0.571 120 M N 5.761 125.394 119.600 0.056 0.000 2.644 120 M HA 0.386 4.866 4.480 0.000 0.000 0.304 120 M C -1.917 174.413 176.300 0.050 0.000 1.215 120 M CA -1.552 53.777 55.300 0.047 0.000 0.871 120 M CB 2.360 34.981 32.600 0.034 0.000 1.740 120 M HN 0.291 nan 8.290 nan 0.000 0.464 121 P HA -0.223 nan 4.420 nan 0.000 0.217 121 P C 1.022 178.337 177.300 0.026 0.000 1.151 121 P CA 1.353 64.474 63.100 0.036 0.000 0.849 121 P CB 0.039 31.756 31.700 0.030 0.000 0.787 122 K N -0.145 120.270 120.400 0.026 0.000 2.113 122 K HA -0.214 4.106 4.320 0.000 0.000 0.208 122 K C 1.303 177.917 176.600 0.023 0.000 1.047 122 K CA 1.894 58.194 56.287 0.022 0.000 0.928 122 K CB -0.478 32.036 32.500 0.024 0.000 0.716 122 K HN 0.130 nan 8.250 nan 0.000 0.446 123 D N 0.572 120.990 120.400 0.030 0.000 2.123 123 D HA -0.097 4.543 4.640 0.000 0.000 0.200 123 D C 2.081 178.389 176.300 0.014 0.000 0.976 123 D CA 0.875 54.893 54.000 0.031 0.000 0.831 123 D CB -0.162 40.666 40.800 0.046 0.000 0.974 123 D HN 0.291 nan 8.370 nan 0.000 0.469 124 I N 0.964 121.540 120.570 0.010 0.000 2.226 124 I HA -0.293 3.877 4.170 0.000 0.000 0.245 124 I C 2.452 178.552 176.117 -0.028 0.000 1.100 124 I CA 1.158 62.441 61.300 -0.029 0.000 1.374 124 I CB -0.186 37.789 38.000 -0.041 0.000 1.057 124 I HN -0.053 nan 8.210 nan 0.000 0.413 125 Q N 0.205 120.000 119.800 -0.008 0.000 2.084 125 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 125 Q C 2.235 178.231 176.000 -0.006 0.000 0.978 125 Q CA 1.504 57.304 55.803 -0.005 0.000 0.844 125 Q CB -0.188 28.552 28.738 0.004 0.000 0.898 125 Q HN 0.389 nan 8.270 nan 0.000 0.426 126 L N 0.352 121.573 121.223 -0.003 0.000 2.017 126 L HA -0.172 4.168 4.340 0.000 0.000 0.208 126 L C 2.126 178.986 176.870 -0.018 0.000 1.073 126 L CA 2.069 56.906 54.840 -0.006 0.000 0.745 126 L CB -0.742 41.318 42.059 0.002 0.000 0.894 126 L HN 0.167 nan 8.230 nan 0.000 0.432 127 A N -0.197 122.608 122.820 -0.026 0.000 1.865 127 A HA -0.235 4.085 4.320 0.000 0.000 0.217 127 A C 2.369 179.930 177.584 -0.038 0.000 1.191 127 A CA 1.993 54.005 52.037 -0.041 0.000 0.623 127 A CB -0.645 18.320 19.000 -0.059 0.000 0.826 127 A HN 0.522 nan 8.150 nan 0.000 0.444 128 R N -1.093 119.387 120.500 -0.034 0.000 2.120 128 R HA -0.136 4.205 4.340 0.000 0.000 0.234 128 R C 2.380 178.677 176.300 -0.004 0.000 1.123 128 R CA 1.463 57.556 56.100 -0.012 0.000 0.975 128 R CB -0.351 29.950 30.300 0.001 0.000 0.866 128 R HN 0.519 nan 8.270 nan 0.000 0.446 129 R N 1.642 122.138 120.500 -0.008 0.000 2.070 129 R HA -0.043 4.297 4.340 0.000 0.000 0.233 129 R C 2.081 178.375 176.300 -0.009 0.000 1.137 129 R CA 1.487 57.583 56.100 -0.006 0.000 0.945 129 R CB -0.581 29.716 30.300 -0.006 0.000 0.845 129 R HN 0.162 nan 8.270 nan 0.000 0.430 130 I N 0.273 120.833 120.570 -0.017 0.000 2.394 130 I HA -0.205 3.965 4.170 0.000 0.000 0.251 130 I C 2.239 178.346 176.117 -0.017 0.000 1.136 130 I CA 1.207 62.495 61.300 -0.021 0.000 1.425 130 I CB -0.268 37.712 38.000 -0.033 0.000 1.079 130 I HN 0.195 nan 8.210 nan 0.000 0.425 131 R N 0.804 121.295 120.500 -0.015 0.000 2.237 131 R HA -0.045 4.295 4.340 0.000 0.000 0.219 131 R C 1.370 177.672 176.300 0.003 0.000 1.080 131 R CA 0.833 56.929 56.100 -0.007 0.000 0.995 131 R CB -0.185 30.113 30.300 -0.003 0.000 0.875 131 R HN 0.545 nan 8.270 nan 0.000 0.462 132 G N 0.781 109.583 108.800 0.002 0.000 2.132 132 G HA2 -0.267 3.693 3.960 0.000 0.000 0.228 132 G HA3 -0.267 3.693 3.960 0.000 0.000 0.228 132 G C 0.299 175.204 174.900 0.009 0.000 1.000 132 G CA 0.237 45.339 45.100 0.004 0.000 0.693 132 G HN 0.429 nan 8.290 nan 0.000 0.515 133 E N -0.755 119.454 120.200 0.016 0.000 2.478 133 E HA 0.233 4.583 4.350 0.000 0.000 0.194 133 E C 1.846 178.453 176.600 0.010 0.000 1.045 133 E CA 0.205 56.617 56.400 0.021 0.000 0.868 133 E CB 0.185 29.914 29.700 0.048 0.000 0.885 133 E HN 0.518 nan 8.360 nan 0.000 0.505 134 R N -0.835 119.669 120.500 0.006 0.000 2.464 134 R HA 0.188 4.528 4.340 0.000 0.000 0.282 134 R C -0.173 176.127 176.300 0.001 0.000 0.670 134 R CA 0.029 56.130 56.100 0.003 0.000 0.910 134 R CB 0.520 30.823 30.300 0.004 0.000 1.533 134 R HN -0.005 nan 8.270 nan 0.000 0.536 135 A N 0.000 122.820 122.820 0.000 0.000 2.254 135 A HA 0.000 4.320 4.320 0.000 0.000 0.244 135 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 135 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486