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 2zxj_1_B DATA FIRST_RESID 133 DATA SEQUENCE NEITIKDIVI YPDAYSIKKR GEDIELTHRE FELFHYLSKH MGQVMTREHL DATA SEQUENCE LQTVWGYDYF GDVRTVDVTI RRLREKIEDD PSHPEYIVTR RGVGYFLQQH 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 133 N HA 0.000 nan 4.740 nan 0.000 0.220 133 N C 0.000 175.490 175.510 -0.033 0.000 1.280 133 N CA 0.000 53.050 53.050 0.000 0.000 0.885 133 N CB 0.000 38.490 38.487 0.004 0.000 1.341 134 E N 0.371 120.537 120.200 -0.056 0.000 2.604 134 E HA -0.001 4.385 4.350 0.059 0.000 0.267 134 E C -0.523 175.996 176.600 -0.136 0.000 0.970 134 E CA 0.553 56.859 56.400 -0.157 0.000 0.956 134 E CB 0.257 29.868 29.700 -0.147 0.000 0.939 134 E HN 0.232 nan 8.360 nan 0.000 0.465 135 I N 3.647 124.108 120.570 -0.180 0.000 2.478 135 I HA 0.172 4.377 4.170 0.059 0.000 0.287 135 I C -0.362 175.679 176.117 -0.127 0.000 1.042 135 I CA -0.433 60.793 61.300 -0.125 0.000 1.067 135 I CB 1.489 39.426 38.000 -0.105 0.000 1.233 135 I HN 0.369 nan 8.210 nan 0.000 0.431 136 T N 7.429 121.938 114.554 -0.076 0.000 2.758 136 T HA 0.594 4.979 4.350 0.059 0.000 0.285 136 T C -0.079 174.638 174.700 0.028 0.000 0.981 136 T CA -0.259 61.822 62.100 -0.031 0.000 0.965 136 T CB 1.302 70.158 68.868 -0.021 0.000 0.927 136 T HN 0.487 nan 8.240 nan 0.000 0.448 137 I N 4.240 124.866 120.570 0.093 0.000 2.466 137 I HA 0.413 4.618 4.170 0.059 0.000 0.279 137 I C 0.431 176.760 176.117 0.353 0.000 1.033 137 I CA -0.330 61.096 61.300 0.210 0.000 1.123 137 I CB 0.339 38.483 38.000 0.239 0.000 1.237 137 I HN 0.753 nan 8.210 nan 0.000 0.460 138 K N 3.797 124.357 120.400 0.265 0.000 2.081 138 K HA -0.285 4.070 4.320 0.059 0.000 0.150 138 K C 0.171 176.879 176.600 0.180 0.000 0.905 138 K CA 2.423 58.826 56.287 0.192 0.000 0.333 138 K CB -0.796 31.751 32.500 0.078 0.000 0.733 138 K HN 0.746 nan 8.250 nan 0.000 0.766 139 D N 0.559 121.107 120.400 0.246 0.000 2.339 139 D HA 0.205 4.881 4.640 0.059 0.000 0.217 139 D C 0.160 176.530 176.300 0.117 0.000 1.050 139 D CA 0.601 54.697 54.000 0.159 0.000 0.856 139 D CB 0.054 40.945 40.800 0.152 0.000 0.922 139 D HN 0.203 nan 8.370 nan 0.000 0.518 140 I N 1.022 121.667 120.570 0.125 0.000 2.412 140 I HA 0.178 4.383 4.170 0.059 0.000 0.296 140 I C -0.353 175.791 176.117 0.046 0.000 0.987 140 I CA -0.757 60.568 61.300 0.041 0.000 1.180 140 I CB 2.483 40.432 38.000 -0.085 0.000 1.340 140 I HN -0.398 nan 8.210 nan 0.000 0.455 141 V N 7.270 127.190 119.914 0.010 0.000 2.417 141 V HA 0.444 4.599 4.120 0.059 0.000 0.291 141 V C -0.012 175.978 176.094 -0.174 0.000 1.024 141 V CA -0.529 61.686 62.300 -0.142 0.000 0.861 141 V CB 1.781 33.453 31.823 -0.251 0.000 0.985 141 V HN 0.454 nan 8.190 nan 0.000 0.436 142 I N 4.927 125.371 120.570 -0.211 0.000 2.336 142 I HA 0.383 4.588 4.170 0.059 0.000 0.292 142 I C -1.079 174.886 176.117 -0.254 0.000 0.991 142 I CA -0.442 60.820 61.300 -0.064 0.000 1.227 142 I CB 1.176 39.140 38.000 -0.060 0.000 1.366 142 I HN 0.551 nan 8.210 nan 0.000 0.466 143 Y N 7.395 127.739 120.300 0.073 0.000 2.854 143 Y HA 0.289 4.870 4.550 0.051 0.000 0.330 143 Y C -1.878 173.960 175.900 -0.103 0.000 1.037 143 Y CA -1.952 56.136 58.100 -0.021 0.000 1.263 143 Y CB 0.453 38.892 38.460 -0.034 0.000 1.120 143 Y HN 0.463 nan 8.280 nan 0.000 0.532 144 P HA -0.118 nan 4.420 nan 0.000 0.215 144 P C 0.815 177.898 177.300 -0.361 0.000 1.157 144 P CA 1.397 64.344 63.100 -0.254 0.000 0.859 144 P CB 0.470 31.970 31.700 -0.334 0.000 0.786 145 D N -1.089 119.221 120.400 -0.149 0.000 2.403 145 D HA -0.029 4.646 4.640 0.059 0.000 0.227 145 D C 1.305 177.587 176.300 -0.031 0.000 0.995 145 D CA 0.964 54.923 54.000 -0.068 0.000 0.928 145 D CB -0.278 40.523 40.800 0.001 0.000 0.887 145 D HN 0.188 nan 8.370 nan 0.000 0.529 146 A N -1.316 121.446 122.820 -0.098 0.000 2.600 146 A HA 0.174 4.529 4.320 0.059 0.000 0.252 146 A C -0.056 177.453 177.584 -0.126 0.000 1.200 146 A CA -0.440 51.569 52.037 -0.046 0.000 0.981 146 A CB -0.014 18.952 19.000 -0.056 0.000 1.207 146 A HN 0.102 nan 8.150 nan 0.000 0.577 147 Y N 0.425 120.327 120.300 -0.664 0.000 3.589 147 Y HA -0.253 4.598 4.550 0.501 0.000 0.218 147 Y C 0.696 175.957 175.900 -1.065 0.000 1.234 147 Y CA 0.880 58.122 58.100 -1.430 0.000 1.576 147 Y CB -1.979 36.009 38.460 -0.786 0.000 1.487 147 Y HN 0.723 nan 8.280 nan 0.000 0.616 148 S N -0.160 115.269 115.700 -0.451 0.000 2.588 148 S HA 0.919 5.424 4.470 0.059 0.000 0.275 148 S C -0.562 174.229 174.600 0.318 0.000 1.130 148 S CA -0.416 57.783 58.200 -0.001 0.000 0.855 148 S CB 2.665 65.844 63.200 -0.034 0.000 1.116 148 S HN 0.668 nan 8.310 nan 0.000 0.472 149 I N -1.178 119.568 120.570 0.293 0.000 2.689 149 I HA 0.714 4.919 4.170 0.059 0.000 0.299 149 I C -1.160 175.086 176.117 0.215 0.000 1.059 149 I CA -1.030 60.450 61.300 0.301 0.000 1.055 149 I CB 2.093 40.218 38.000 0.209 0.000 1.243 149 I HN 0.572 nan 8.210 nan 0.000 0.425 150 K N 3.951 124.508 120.400 0.263 0.000 2.207 150 K HA 0.499 4.854 4.320 0.059 0.000 0.255 150 K C -1.078 175.572 176.600 0.083 0.000 0.941 150 K CA -0.928 55.456 56.287 0.161 0.000 0.825 150 K CB 2.465 35.095 32.500 0.217 0.000 1.119 150 K HN 0.547 nan 8.250 nan 0.000 0.430 151 K N 2.481 122.901 120.400 0.034 0.000 2.358 151 K HA 0.235 4.591 4.320 0.059 0.000 0.260 151 K C -0.541 176.079 176.600 0.032 0.000 0.956 151 K CA -0.443 55.853 56.287 0.014 0.000 0.834 151 K CB 0.758 33.240 32.500 -0.030 0.000 1.102 151 K HN 0.558 nan 8.250 nan 0.000 0.431 152 R N 2.763 123.290 120.500 0.046 0.000 3.516 152 R HA -0.247 4.128 4.340 0.059 0.000 0.271 152 R C 0.597 176.922 176.300 0.043 0.000 1.098 152 R CA 0.707 56.833 56.100 0.043 0.000 0.732 152 R CB -2.098 28.223 30.300 0.035 0.000 1.152 152 R HN 1.191 nan 8.270 nan 0.000 0.455 153 G N -0.562 108.272 108.800 0.057 0.000 2.176 153 G HA2 -0.333 3.662 3.960 0.059 0.000 0.253 153 G HA3 -0.333 3.662 3.960 0.059 0.000 0.253 153 G C -0.169 174.757 174.900 0.044 0.000 0.979 153 G CA 0.386 45.521 45.100 0.059 0.000 0.641 153 G HN 0.370 nan 8.290 nan 0.000 0.530 154 E N 1.931 122.152 120.200 0.036 0.000 2.133 154 E HA 0.487 4.872 4.350 0.059 0.000 0.274 154 E C -0.206 176.404 176.600 0.017 0.000 0.930 154 E CA -0.803 55.607 56.400 0.018 0.000 0.770 154 E CB 0.568 30.274 29.700 0.009 0.000 1.104 154 E HN 0.252 nan 8.360 nan 0.000 0.403 155 D N 3.513 123.916 120.400 0.004 0.000 2.472 155 D HA 0.067 4.743 4.640 0.059 0.000 0.237 155 D C 0.119 176.417 176.300 -0.003 0.000 1.141 155 D CA 0.781 54.782 54.000 0.001 0.000 0.875 155 D CB 0.526 41.312 40.800 -0.023 0.000 1.192 155 D HN 0.394 nan 8.370 nan 0.000 0.450 156 I N 1.268 121.838 120.570 0.001 0.000 2.499 156 I HA 0.096 4.301 4.170 0.059 0.000 0.288 156 I C 0.167 176.281 176.117 -0.006 0.000 1.048 156 I CA -0.705 60.585 61.300 -0.017 0.000 1.062 156 I CB 1.952 39.925 38.000 -0.045 0.000 1.238 156 I HN 0.055 nan 8.210 nan 0.000 0.426 157 E N 6.793 126.986 120.200 -0.011 0.000 2.194 157 E HA 0.480 4.865 4.350 0.059 0.000 0.284 157 E C -1.051 175.552 176.600 0.005 0.000 1.035 157 E CA -0.328 56.070 56.400 -0.002 0.000 0.836 157 E CB 1.623 31.318 29.700 -0.009 0.000 1.070 157 E HN 0.374 nan 8.360 nan 0.000 0.401 158 L N 2.239 123.483 121.223 0.034 0.000 2.342 158 L HA 0.348 4.723 4.340 0.059 0.000 0.271 158 L C 0.823 177.731 176.870 0.063 0.000 1.008 158 L CA -0.907 53.966 54.840 0.055 0.000 0.818 158 L CB 1.956 44.092 42.059 0.128 0.000 1.296 158 L HN 0.594 nan 8.230 nan 0.000 0.427 159 T N -3.529 111.057 114.554 0.053 0.000 2.726 159 T HA 0.010 4.395 4.350 0.059 0.000 0.294 159 T C 1.119 175.882 174.700 0.106 0.000 1.013 159 T CA 0.121 62.258 62.100 0.061 0.000 0.996 159 T CB 0.710 69.604 68.868 0.043 0.000 1.016 159 T HN 0.713 nan 8.240 nan 0.000 0.529 160 H N 0.823 119.896 119.070 0.005 0.000 2.319 160 H HA -0.079 4.198 4.556 -0.465 0.000 0.297 160 H C 2.382 177.718 175.328 0.013 0.000 1.097 160 H CA 1.982 58.041 56.048 0.019 0.000 1.285 160 H CB 0.096 29.806 29.762 -0.086 0.000 1.368 160 H HN 0.447 nan 8.280 nan 0.000 0.495 161 R N 0.495 120.960 120.500 -0.058 0.000 2.092 161 R HA -0.102 4.274 4.340 0.059 0.000 0.231 161 R C 2.296 178.461 176.300 -0.226 0.000 1.119 161 R CA 1.514 57.426 56.100 -0.312 0.000 0.970 161 R CB -0.360 29.624 30.300 -0.527 0.000 0.864 161 R HN 0.623 nan 8.270 nan 0.000 0.440 162 E N 0.143 120.300 120.200 -0.071 0.000 2.058 162 E HA -0.196 4.189 4.350 0.059 0.000 0.194 162 E C 1.748 178.365 176.600 0.028 0.000 0.997 162 E CA 1.263 57.655 56.400 -0.013 0.000 0.801 162 E CB -0.301 29.406 29.700 0.012 0.000 0.746 162 E HN 0.200 nan 8.360 nan 0.000 0.450 163 F N 2.147 122.077 119.950 -0.033 0.000 2.095 163 F HA -0.215 4.338 4.527 0.043 0.000 0.298 163 F C 2.174 177.992 175.800 0.030 0.000 1.104 163 F CA 1.444 59.460 58.000 0.028 0.000 1.232 163 F CB 0.159 39.184 39.000 0.041 0.000 0.987 163 F HN -0.097 nan 8.300 nan 0.000 0.475 164 E N 0.170 120.327 120.200 -0.071 0.000 2.106 164 E HA -0.182 4.204 4.350 0.059 0.000 0.192 164 E C 2.194 178.718 176.600 -0.126 0.000 0.984 164 E CA 0.993 57.324 56.400 -0.116 0.000 0.806 164 E CB -0.673 28.919 29.700 -0.180 0.000 0.750 164 E HN 0.397 nan 8.360 nan 0.000 0.458 165 L N 0.466 121.616 121.223 -0.121 0.000 1.994 165 L HA -0.137 4.238 4.340 0.059 0.000 0.208 165 L C 2.232 179.137 176.870 0.058 0.000 1.071 165 L CA 1.455 56.292 54.840 -0.004 0.000 0.745 165 L CB -0.795 41.274 42.059 0.016 0.000 0.892 165 L HN -0.002 nan 8.230 nan 0.000 0.431 166 F N -0.252 119.602 119.950 -0.160 0.000 2.095 166 F HA -0.263 4.293 4.527 0.049 0.000 0.298 166 F C 2.726 178.414 175.800 -0.187 0.000 1.104 166 F CA 2.166 60.062 58.000 -0.173 0.000 1.232 166 F CB -0.702 38.164 39.000 -0.222 0.000 0.987 166 F HN 0.419 nan 8.300 nan 0.000 0.475 167 H N -1.137 117.614 119.070 -0.532 0.000 2.319 167 H HA -0.250 4.334 4.556 0.045 0.000 0.299 167 H C 2.150 177.306 175.328 -0.286 0.000 1.092 167 H CA 2.417 58.120 56.048 -0.576 0.000 1.302 167 H CB -1.169 28.116 29.762 -0.795 0.000 1.373 167 H HN 0.397 nan 8.280 nan 0.000 0.497 168 Y N 0.635 120.735 120.300 -0.333 0.000 2.128 168 Y HA -0.210 4.373 4.550 0.055 0.000 0.284 168 Y C 2.434 178.301 175.900 -0.054 0.000 1.154 168 Y CA 1.931 59.912 58.100 -0.197 0.000 1.149 168 Y CB -0.604 37.797 38.460 -0.099 0.000 0.976 168 Y HN 0.239 nan 8.280 nan 0.000 0.505 169 L N -0.314 120.839 121.223 -0.117 0.000 2.131 169 L HA -0.209 4.167 4.340 0.059 0.000 0.210 169 L C 2.627 179.361 176.870 -0.226 0.000 1.092 169 L CA 1.588 56.355 54.840 -0.122 0.000 0.759 169 L CB -0.784 41.274 42.059 -0.003 0.000 0.903 169 L HN 0.377 nan 8.230 nan 0.000 0.435 170 S N -0.853 114.632 115.700 -0.359 0.000 2.481 170 S HA -0.126 4.379 4.470 0.059 0.000 0.231 170 S C 1.787 176.200 174.600 -0.311 0.000 0.996 170 S CA 0.522 58.507 58.200 -0.358 0.000 0.942 170 S CB -0.155 62.767 63.200 -0.463 0.000 0.768 170 S HN 0.364 nan 8.310 nan 0.000 0.520 171 K N 0.265 120.423 120.400 -0.404 0.000 2.459 171 K HA 0.117 4.472 4.320 0.059 0.000 0.193 171 K C 0.086 176.216 176.600 -0.783 0.000 1.030 171 K CA 0.468 56.426 56.287 -0.548 0.000 1.026 171 K CB 0.088 32.220 32.500 -0.613 0.000 0.809 171 K HN 0.547 nan 8.250 nan 0.000 0.504 172 H N -0.234 118.647 119.070 -0.315 0.000 2.716 172 H HA 0.171 4.760 4.556 0.055 0.000 0.230 172 H C -0.508 174.729 175.328 -0.151 0.000 1.401 172 H CA -0.320 55.580 56.048 -0.247 0.000 1.168 172 H CB 0.092 29.651 29.762 -0.340 0.000 1.935 172 H HN 0.039 nan 8.280 nan 0.000 0.538 173 M N 0.236 119.795 119.600 -0.070 0.000 2.260 173 M HA 0.024 4.540 4.480 0.059 0.000 0.348 173 M C 1.237 177.535 176.300 -0.003 0.000 1.342 173 M CA 1.532 56.816 55.300 -0.026 0.000 1.040 173 M CB 0.508 33.072 32.600 -0.060 0.000 1.810 173 M HN 0.814 nan 8.290 nan 0.000 0.453 174 G N 2.629 111.461 108.800 0.053 0.000 2.162 174 G HA2 -0.249 3.746 3.960 0.059 0.000 0.260 174 G HA3 -0.249 3.746 3.960 0.059 0.000 0.260 174 G C -0.122 174.701 174.900 -0.128 0.000 0.976 174 G CA 0.014 45.085 45.100 -0.048 0.000 0.655 174 G HN 0.698 nan 8.290 nan 0.000 0.533 175 Q N -0.113 119.677 119.800 -0.016 0.000 2.322 175 Q HA 0.565 4.940 4.340 0.059 0.000 0.265 175 Q C -0.033 175.993 176.000 0.043 0.000 0.985 175 Q CA -0.836 54.947 55.803 -0.033 0.000 0.849 175 Q CB 2.739 31.471 28.738 -0.011 0.000 1.274 175 Q HN 0.143 nan 8.270 nan 0.000 0.449 176 V N 4.291 124.204 119.914 -0.002 0.000 2.508 176 V HA 0.191 4.347 4.120 0.059 0.000 0.281 176 V C 0.030 176.174 176.094 0.083 0.000 1.041 176 V CA 0.112 62.475 62.300 0.105 0.000 1.016 176 V CB 0.524 32.373 31.823 0.045 0.000 0.984 176 V HN 0.729 nan 8.190 nan 0.000 0.478 177 M N 4.403 124.102 119.600 0.165 0.000 2.227 177 M HA 0.347 4.862 4.480 0.059 0.000 0.335 177 M C 0.305 176.716 176.300 0.184 0.000 1.053 177 M CA -0.421 54.984 55.300 0.175 0.000 0.973 177 M CB 1.665 34.454 32.600 0.315 0.000 1.623 177 M HN 0.807 nan 8.290 nan 0.000 0.434 178 T N 0.193 114.834 114.554 0.145 0.000 2.856 178 T HA 0.280 4.665 4.350 0.059 0.000 0.306 178 T C 1.236 176.043 174.700 0.178 0.000 1.062 178 T CA -0.239 61.937 62.100 0.127 0.000 1.083 178 T CB 1.295 70.220 68.868 0.095 0.000 0.984 178 T HN 0.718 nan 8.240 nan 0.000 0.542 179 R N 0.540 121.121 120.500 0.135 0.000 2.091 179 R HA -0.096 4.279 4.340 0.059 0.000 0.238 179 R C 2.556 178.894 176.300 0.065 0.000 1.136 179 R CA 1.494 57.671 56.100 0.128 0.000 0.959 179 R CB -0.212 30.143 30.300 0.092 0.000 0.856 179 R HN 0.684 nan 8.270 nan 0.000 0.437 180 E N -0.087 120.151 120.200 0.064 0.000 2.085 180 E HA -0.219 4.166 4.350 0.059 0.000 0.194 180 E C 1.862 178.493 176.600 0.051 0.000 0.994 180 E CA 1.395 57.822 56.400 0.044 0.000 0.801 180 E CB -0.313 29.425 29.700 0.063 0.000 0.743 180 E HN 0.460 nan 8.360 nan 0.000 0.453 181 H N 0.458 119.543 119.070 0.026 0.000 2.357 181 H HA 0.026 4.620 4.556 0.063 0.000 0.301 181 H C 2.178 177.497 175.328 -0.016 0.000 1.082 181 H CA 1.357 57.417 56.048 0.020 0.000 1.342 181 H CB -0.207 29.586 29.762 0.051 0.000 1.389 181 H HN 0.026 nan 8.280 nan 0.000 0.511 182 L N -0.595 120.631 121.223 0.005 0.000 2.093 182 L HA -0.117 4.258 4.340 0.059 0.000 0.208 182 L C 2.363 179.234 176.870 0.001 0.000 1.085 182 L CA 0.690 55.523 54.840 -0.012 0.000 0.755 182 L CB -0.347 41.823 42.059 0.185 0.000 0.904 182 L HN 0.296 nan 8.230 nan 0.000 0.435 183 L N 0.350 121.542 121.223 -0.052 0.000 1.989 183 L HA -0.277 4.098 4.340 0.059 0.000 0.211 183 L C 2.833 179.662 176.870 -0.070 0.000 1.071 183 L CA 2.063 56.844 54.840 -0.098 0.000 0.749 183 L CB -0.616 41.310 42.059 -0.221 0.000 0.890 183 L HN 0.403 nan 8.230 nan 0.000 0.431 184 Q N -2.546 117.125 119.800 -0.215 0.000 2.167 184 Q HA -0.173 4.202 4.340 0.059 0.000 0.202 184 Q C 1.763 177.379 176.000 -0.639 0.000 0.970 184 Q CA 2.009 57.581 55.803 -0.385 0.000 0.855 184 Q CB -0.818 27.748 28.738 -0.286 0.000 0.911 184 Q HN 0.442 nan 8.270 nan 0.000 0.438 185 T N 0.777 114.977 114.554 -0.590 0.000 2.770 185 T HA -0.038 4.348 4.350 0.059 0.000 0.263 185 T C 1.941 176.335 174.700 -0.509 0.000 1.039 185 T CA 1.438 63.121 62.100 -0.695 0.000 1.142 185 T CB -0.003 68.263 68.868 -1.003 0.000 0.868 185 T HN 0.138 nan 8.240 nan 0.000 0.435 186 V N -0.672 119.051 119.914 -0.317 0.000 2.685 186 V HA 0.081 4.237 4.120 0.059 0.000 0.244 186 V C 1.924 177.819 176.094 -0.331 0.000 1.054 186 V CA 0.617 62.738 62.300 -0.298 0.000 1.076 186 V CB -0.325 31.317 31.823 -0.303 0.000 0.725 186 V HN 0.604 nan 8.190 nan 0.000 0.467 187 W N 0.664 121.759 121.300 -0.342 0.000 2.905 187 W HA 0.437 5.161 4.660 0.107 0.000 0.251 187 W C 1.101 177.467 176.519 -0.254 0.000 1.305 187 W CA 0.946 58.055 57.345 -0.393 0.000 1.465 187 W CB 0.151 29.157 29.460 -0.758 0.000 1.122 187 W HN 0.439 nan 8.180 nan 0.000 0.659 188 G N -0.605 108.120 108.800 -0.125 0.000 2.675 188 G HA2 -0.278 3.717 3.960 0.059 0.000 0.686 188 G HA3 -0.278 3.717 3.960 0.059 0.000 0.686 188 G C -0.507 174.273 174.900 -0.201 0.000 1.215 188 G CA -0.656 44.336 45.100 -0.180 0.000 0.777 188 G HN 0.096 nan 8.290 nan 0.000 0.638 189 Y N -0.061 120.219 120.300 -0.033 0.000 2.497 189 Y HA 0.048 4.636 4.550 0.064 0.000 0.292 189 Y C 2.433 178.249 175.900 -0.140 0.000 1.137 189 Y CA 1.528 59.572 58.100 -0.094 0.000 1.285 189 Y CB 0.280 38.724 38.460 -0.028 0.000 0.991 189 Y HN 0.550 nan 8.280 nan 0.000 0.556 190 D N -1.699 118.763 120.400 0.103 0.000 2.339 190 D HA -0.085 4.590 4.640 0.059 0.000 0.217 190 D C -0.373 175.959 176.300 0.054 0.000 1.050 190 D CA 0.235 54.325 54.000 0.150 0.000 0.856 190 D CB -0.087 40.832 40.800 0.199 0.000 0.922 190 D HN 0.257 nan 8.370 nan 0.000 0.518 191 Y N 0.645 120.823 120.300 -0.204 0.000 2.452 191 Y HA 0.140 4.731 4.550 0.068 0.000 0.348 191 Y C -0.209 175.480 175.900 -0.352 0.000 0.985 191 Y CA -0.195 57.829 58.100 -0.126 0.000 1.214 191 Y CB -0.141 38.319 38.460 -0.001 0.000 1.136 191 Y HN -0.262 nan 8.280 nan 0.000 0.523 192 F N 3.852 123.544 119.950 -0.429 0.000 2.791 192 F HA 0.362 4.928 4.527 0.064 0.000 0.308 192 F C 1.277 176.840 175.800 -0.395 0.000 1.138 192 F CA -0.407 57.426 58.000 -0.279 0.000 1.294 192 F CB -0.006 38.907 39.000 -0.144 0.000 0.975 192 F HN 0.637 nan 8.300 nan 0.000 0.512 193 G N -0.298 108.094 108.800 -0.681 0.000 2.712 193 G HA2 -0.042 3.953 3.960 0.059 0.000 0.258 193 G HA3 -0.042 3.953 3.960 0.059 0.000 0.258 193 G C -0.457 174.415 174.900 -0.047 0.000 1.241 193 G CA -0.401 44.520 45.100 -0.299 0.000 0.923 193 G HN 0.134 nan 8.290 nan 0.000 0.548 194 D N -0.890 119.501 120.400 -0.014 0.000 2.493 194 D HA -0.080 4.596 4.640 0.059 0.000 0.240 194 D C 1.472 177.745 176.300 -0.046 0.000 1.142 194 D CA -0.199 53.793 54.000 -0.014 0.000 0.872 194 D CB 1.517 42.313 40.800 -0.006 0.000 1.173 194 D HN -0.019 nan 8.370 nan 0.000 0.467 195 V N 5.470 125.354 119.914 -0.050 0.000 2.867 195 V HA -0.181 3.975 4.120 0.059 0.000 0.260 195 V C 2.275 178.307 176.094 -0.103 0.000 1.099 195 V CA 1.552 63.795 62.300 -0.095 0.000 1.122 195 V CB -0.345 31.453 31.823 -0.042 0.000 0.708 195 V HN 0.525 nan 8.190 nan 0.000 0.490 196 R N -0.707 119.760 120.500 -0.055 0.000 2.293 196 R HA -0.126 4.250 4.340 0.059 0.000 0.219 196 R C 2.289 178.555 176.300 -0.057 0.000 1.091 196 R CA 1.410 57.493 56.100 -0.028 0.000 1.004 196 R CB -0.526 29.773 30.300 -0.001 0.000 0.865 196 R HN 0.533 nan 8.270 nan 0.000 0.469 197 T N -0.005 114.471 114.554 -0.131 0.000 2.803 197 T HA -0.091 4.294 4.350 0.059 0.000 0.269 197 T C 1.790 176.364 174.700 -0.209 0.000 1.052 197 T CA 1.097 63.100 62.100 -0.162 0.000 1.136 197 T CB -0.019 68.694 68.868 -0.259 0.000 0.864 197 T HN 0.009 nan 8.240 nan 0.000 0.467 198 V N 1.908 121.619 119.914 -0.339 0.000 2.261 198 V HA -0.141 4.015 4.120 0.059 0.000 0.246 198 V C 2.509 178.590 176.094 -0.020 0.000 1.047 198 V CA 2.170 64.354 62.300 -0.193 0.000 1.015 198 V CB -0.556 31.176 31.823 -0.152 0.000 0.642 198 V HN 0.537 nan 8.190 nan 0.000 0.446 199 D N 0.154 120.569 120.400 0.025 0.000 2.123 199 D HA -0.150 4.525 4.640 0.059 0.000 0.196 199 D C 2.190 178.497 176.300 0.011 0.000 0.992 199 D CA 1.484 55.522 54.000 0.062 0.000 0.833 199 D CB -0.253 40.623 40.800 0.126 0.000 0.954 199 D HN 0.355 nan 8.370 nan 0.000 0.455 200 V N 1.220 121.146 119.914 0.021 0.000 2.343 200 V HA -0.201 3.954 4.120 0.059 0.000 0.247 200 V C 2.546 178.660 176.094 0.034 0.000 1.051 200 V CA 1.836 64.153 62.300 0.030 0.000 1.036 200 V CB -0.667 31.182 31.823 0.043 0.000 0.654 200 V HN 0.219 nan 8.190 nan 0.000 0.451 201 T N 0.160 114.756 114.554 0.071 0.000 2.857 201 T HA -0.031 4.354 4.350 0.059 0.000 0.266 201 T C 1.903 176.605 174.700 0.003 0.000 1.048 201 T CA 1.072 63.228 62.100 0.092 0.000 1.139 201 T CB -0.151 68.875 68.868 0.264 0.000 0.874 201 T HN 0.187 nan 8.240 nan 0.000 0.455 202 I N 1.428 121.951 120.570 -0.077 0.000 2.286 202 I HA -0.118 4.088 4.170 0.059 0.000 0.248 202 I C 2.605 178.643 176.117 -0.130 0.000 1.115 202 I CA 1.324 62.499 61.300 -0.209 0.000 1.392 202 I CB -0.866 36.774 38.000 -0.600 0.000 1.065 202 I HN 0.233 nan 8.210 nan 0.000 0.418 203 R N 0.705 121.159 120.500 -0.076 0.000 2.075 203 R HA -0.135 4.240 4.340 0.059 0.000 0.232 203 R C 2.425 178.704 176.300 -0.034 0.000 1.126 203 R CA 1.032 57.110 56.100 -0.037 0.000 0.963 203 R CB 0.015 30.311 30.300 -0.007 0.000 0.858 203 R HN 0.164 nan 8.270 nan 0.000 0.435 204 R N 0.700 121.185 120.500 -0.026 0.000 2.096 204 R HA -0.089 4.286 4.340 0.059 0.000 0.235 204 R C 2.330 178.598 176.300 -0.054 0.000 1.127 204 R CA 0.981 57.065 56.100 -0.026 0.000 0.968 204 R CB -0.870 29.426 30.300 -0.006 0.000 0.861 204 R HN 0.329 nan 8.270 nan 0.000 0.440 205 L N 0.318 121.496 121.223 -0.074 0.000 2.012 205 L HA -0.187 4.188 4.340 0.059 0.000 0.210 205 L C 2.708 179.494 176.870 -0.140 0.000 1.073 205 L CA 1.539 56.299 54.840 -0.134 0.000 0.748 205 L CB -0.308 41.666 42.059 -0.142 0.000 0.891 205 L HN 0.145 nan 8.230 nan 0.000 0.431 206 R N -0.231 120.216 120.500 -0.089 0.000 2.091 206 R HA -0.190 4.185 4.340 0.059 0.000 0.238 206 R C 2.163 178.436 176.300 -0.045 0.000 1.136 206 R CA 1.548 57.616 56.100 -0.053 0.000 0.959 206 R CB -0.268 30.017 30.300 -0.025 0.000 0.856 206 R HN 0.434 nan 8.270 nan 0.000 0.437 207 E N 0.349 120.522 120.200 -0.045 0.000 2.110 207 E HA -0.194 4.192 4.350 0.059 0.000 0.193 207 E C 1.774 178.347 176.600 -0.046 0.000 0.988 207 E CA 1.210 57.588 56.400 -0.035 0.000 0.804 207 E CB 0.106 29.790 29.700 -0.028 0.000 0.745 207 E HN 0.297 nan 8.360 nan 0.000 0.458 208 K N 0.182 120.539 120.400 -0.071 0.000 2.186 208 K HA 0.023 4.378 4.320 0.059 0.000 0.202 208 K C 2.230 178.763 176.600 -0.112 0.000 1.052 208 K CA 0.929 57.165 56.287 -0.085 0.000 0.965 208 K CB 0.214 32.655 32.500 -0.099 0.000 0.746 208 K HN 0.271 nan 8.250 nan 0.000 0.457 209 I N -2.165 118.316 120.570 -0.148 0.000 4.032 209 I HA 0.151 4.356 4.170 0.059 0.000 0.313 209 I C -0.116 175.969 176.117 -0.052 0.000 1.272 209 I CA -0.171 61.008 61.300 -0.202 0.000 1.307 209 I CB 0.375 38.089 38.000 -0.478 0.000 1.155 209 I HN -0.197 nan 8.210 nan 0.000 0.431 210 E N 2.837 123.050 120.200 0.021 0.000 2.331 210 E HA 0.062 4.447 4.350 0.059 0.000 0.272 210 E C -0.042 176.598 176.600 0.068 0.000 1.036 210 E CA -0.114 56.353 56.400 0.112 0.000 0.864 210 E CB 1.293 31.046 29.700 0.088 0.000 1.035 210 E HN 0.248 nan 8.360 nan 0.000 0.408 211 D N 0.975 121.426 120.400 0.086 0.000 2.117 211 D HA -0.134 4.541 4.640 0.059 0.000 0.197 211 D C 0.151 176.472 176.300 0.035 0.000 0.987 211 D CA 1.517 55.547 54.000 0.051 0.000 0.829 211 D CB 0.316 41.144 40.800 0.047 0.000 0.961 211 D HN 0.310 nan 8.370 nan 0.000 0.460 212 D N -0.989 119.435 120.400 0.039 0.000 2.402 212 D HA 0.115 4.791 4.640 0.059 0.000 0.252 212 D C -2.043 174.259 176.300 0.004 0.000 1.294 212 D CA -1.892 52.122 54.000 0.022 0.000 0.948 212 D CB 1.916 42.744 40.800 0.047 0.000 1.202 212 D HN -0.173 nan 8.370 nan 0.000 0.561 213 P HA -0.093 nan 4.420 nan 0.000 0.221 213 P C 1.235 178.498 177.300 -0.063 0.000 1.145 213 P CA 0.524 63.612 63.100 -0.020 0.000 0.795 213 P CB 0.458 32.145 31.700 -0.021 0.000 0.775 214 S N -1.235 114.379 115.700 -0.143 0.000 2.419 214 S HA -0.124 4.381 4.470 0.059 0.000 0.233 214 S C 0.503 174.820 174.600 -0.472 0.000 1.016 214 S CA 1.016 59.023 58.200 -0.321 0.000 0.974 214 S CB -0.742 62.188 63.200 -0.450 0.000 0.786 214 S HN 0.484 nan 8.310 nan 0.000 0.492 215 H N 0.131 119.209 119.070 0.014 0.000 2.569 215 H HA 0.355 4.946 4.556 0.059 0.000 0.247 215 H C -2.879 172.454 175.328 0.007 0.000 1.346 215 H CA -1.820 54.233 56.048 0.010 0.000 1.502 215 H CB 0.622 30.387 29.762 0.006 0.000 1.512 215 H HN 0.119 nan 8.280 nan 0.000 0.502 216 P HA -0.041 nan 4.420 nan 0.000 0.268 216 P C 0.790 178.115 177.300 0.040 0.000 1.205 216 P CA 0.146 63.283 63.100 0.062 0.000 0.771 216 P CB 1.438 33.168 31.700 0.051 0.000 0.858 217 E N 1.379 121.575 120.200 -0.007 0.000 2.340 217 E HA -0.013 4.372 4.350 0.059 0.000 0.198 217 E C 0.591 177.125 176.600 -0.110 0.000 0.961 217 E CA 0.897 57.224 56.400 -0.122 0.000 0.905 217 E CB -0.125 29.368 29.700 -0.344 0.000 0.884 217 E HN 0.423 nan 8.360 nan 0.000 0.491 218 Y N -0.123 120.276 120.300 0.164 0.000 2.265 218 Y HA 0.360 4.948 4.550 0.063 0.000 0.290 218 Y C 0.653 176.622 175.900 0.116 0.000 1.137 218 Y CA 0.336 58.563 58.100 0.213 0.000 1.147 218 Y CB 0.470 39.065 38.460 0.225 0.000 1.104 218 Y HN -0.137 nan 8.280 nan 0.000 0.514 219 I N 1.412 122.122 120.570 0.233 0.000 2.328 219 I HA 0.294 4.499 4.170 0.059 0.000 0.287 219 I C -1.171 174.928 176.117 -0.030 0.000 1.012 219 I CA -0.562 60.794 61.300 0.094 0.000 1.195 219 I CB 1.081 39.144 38.000 0.106 0.000 1.350 219 I HN -0.231 nan 8.210 nan 0.000 0.464 220 V N 4.691 124.434 119.914 -0.284 0.000 2.547 220 V HA 0.365 4.520 4.120 0.059 0.000 0.299 220 V C 0.403 176.323 176.094 -0.290 0.000 1.040 220 V CA -0.558 61.492 62.300 -0.415 0.000 0.913 220 V CB 1.912 33.203 31.823 -0.888 0.000 0.992 220 V HN 0.645 nan 8.190 nan 0.000 0.449 221 T N 4.607 119.115 114.554 -0.077 0.000 2.856 221 T HA 0.329 4.715 4.350 0.059 0.000 0.292 221 T C 0.076 174.753 174.700 -0.038 0.000 0.980 221 T CA -0.286 61.778 62.100 -0.061 0.000 1.091 221 T CB 0.496 69.359 68.868 -0.007 0.000 0.936 221 T HN 0.456 nan 8.240 nan 0.000 0.503 222 R N 3.048 123.516 120.500 -0.053 0.000 2.239 222 R HA 0.227 4.602 4.340 0.059 0.000 0.332 222 R C -0.117 176.152 176.300 -0.053 0.000 0.988 222 R CA -0.989 55.144 56.100 0.054 0.000 0.859 222 R CB 0.230 30.614 30.300 0.140 0.000 1.148 222 R HN 0.659 nan 8.270 nan 0.000 0.482 223 R N 1.801 122.286 120.500 -0.026 0.000 2.504 223 R HA 0.059 4.434 4.340 0.059 0.000 0.291 223 R C 0.640 176.913 176.300 -0.044 0.000 0.974 223 R CA 1.804 57.879 56.100 -0.041 0.000 1.077 223 R CB 0.091 30.386 30.300 -0.009 0.000 0.926 223 R HN 0.878 nan 8.270 nan 0.000 0.407 224 G N 2.161 110.926 108.800 -0.058 0.000 2.212 224 G HA2 -0.299 3.697 3.960 0.059 0.000 0.266 224 G HA3 -0.299 3.697 3.960 0.059 0.000 0.266 224 G C 0.335 175.206 174.900 -0.048 0.000 0.978 224 G CA 0.358 45.432 45.100 -0.043 0.000 0.632 224 G HN 0.508 nan 8.290 nan 0.000 0.537 225 V N -1.170 118.700 119.914 -0.074 0.000 3.029 225 V HA 0.713 4.868 4.120 0.059 0.000 0.230 225 V C 1.603 177.642 176.094 -0.092 0.000 1.254 225 V CA 1.780 64.047 62.300 -0.055 0.000 1.276 225 V CB 0.440 32.248 31.823 -0.026 0.000 1.080 225 V HN 1.747 nan 8.190 nan 0.000 0.495 226 G N -1.258 107.415 108.800 -0.212 0.000 2.513 226 G HA2 0.306 4.301 3.960 0.059 0.000 0.182 226 G HA3 0.306 4.301 3.960 0.059 0.000 0.182 226 G C -2.153 172.404 174.900 -0.571 0.000 1.190 226 G CA -0.370 44.532 45.100 -0.329 0.000 0.987 226 G HN 0.010 nan 8.290 nan 0.000 0.479 227 Y N -0.450 119.932 120.300 0.135 0.000 2.581 227 Y HA 0.764 5.351 4.550 0.062 0.000 0.345 227 Y C -0.255 175.771 175.900 0.211 0.000 1.036 227 Y CA -0.904 57.258 58.100 0.102 0.000 1.042 227 Y CB 2.295 40.800 38.460 0.076 0.000 1.289 227 Y HN 0.778 nan 8.280 nan 0.000 0.471 228 F N 0.388 120.474 119.950 0.227 0.000 2.626 228 F HA 0.774 5.335 4.527 0.058 0.000 0.311 228 F C -2.102 173.782 175.800 0.139 0.000 1.088 228 F CA -1.472 56.612 58.000 0.139 0.000 0.949 228 F CB 1.078 40.117 39.000 0.066 0.000 1.322 228 F HN 0.286 nan 8.300 nan 0.000 0.461 229 L N 3.491 124.870 121.223 0.262 0.000 2.289 229 L HA 0.469 4.844 4.340 0.059 0.000 0.285 229 L C -0.378 176.632 176.870 0.234 0.000 1.049 229 L CA -0.462 54.478 54.840 0.167 0.000 0.804 229 L CB 1.407 43.519 42.059 0.088 0.000 1.195 229 L HN 0.887 nan 8.230 nan 0.000 0.428 230 Q N 2.686 122.575 119.800 0.148 0.000 2.214 230 Q HA 0.489 4.864 4.340 0.059 0.000 0.251 230 Q C -0.670 175.196 176.000 -0.222 0.000 0.936 230 Q CA -0.827 55.010 55.803 0.057 0.000 0.894 230 Q CB 1.437 30.213 28.738 0.063 0.000 1.252 230 Q HN 0.681 nan 8.270 nan 0.000 0.448 231 Q N 1.030 120.689 119.800 -0.235 0.000 2.368 231 Q HA 0.219 4.594 4.340 0.059 0.000 0.237 231 Q C -1.077 174.634 176.000 -0.482 0.000 0.987 231 Q CA 0.127 55.788 55.803 -0.237 0.000 0.896 231 Q CB 0.871 29.544 28.738 -0.108 0.000 1.241 231 Q HN 0.732 nan 8.270 nan 0.000 0.485 232 H N 0.000 119.083 119.070 0.021 0.000 2.539 232 H HA 0.000 4.591 4.556 0.058 0.000 0.296 232 H CA 0.000 56.050 56.048 0.004 0.000 1.023 232 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 232 H HN 0.000 nan 8.280 nan 0.000 0.496