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 3dfe_1_D DATA FIRST_RESID 2 DATA SEQUENCE SKRANKLVIV TEKVLLKKVA KIIEEAGATG YTVVDTGGXX XXXXXXXXXX DATA SEQUENCE XXXXXXSNVK FEVLTENREX AEKIADQVAI KFFTDYAGII YICEAEVLYG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.560 174.600 -0.067 0.000 1.055 2 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 2 S CB 0.000 63.154 63.200 -0.078 0.000 0.593 3 K N 1.970 122.334 120.400 -0.060 0.000 2.513 3 K HA 0.492 4.811 4.320 -0.002 0.000 0.251 3 K C -1.035 175.551 176.600 -0.025 0.000 0.939 3 K CA -0.870 55.395 56.287 -0.036 0.000 0.793 3 K CB 0.948 33.428 32.500 -0.032 0.000 1.241 3 K HN 0.523 nan 8.250 nan 0.000 0.431 4 R N 1.565 122.056 120.500 -0.015 0.000 2.438 4 R HA 0.488 4.827 4.340 -0.002 0.000 0.287 4 R C -0.461 175.837 176.300 -0.002 0.000 1.077 4 R CA -0.198 55.898 56.100 -0.007 0.000 1.034 4 R CB 1.183 31.481 30.300 -0.002 0.000 0.993 4 R HN 0.728 nan 8.270 nan 0.000 0.459 5 A N 2.756 125.578 122.820 0.003 0.000 2.532 5 A HA 0.492 4.811 4.320 -0.002 0.000 0.290 5 A C -0.800 176.792 177.584 0.013 0.000 1.143 5 A CA -0.860 51.181 52.037 0.007 0.000 0.728 5 A CB 1.493 20.497 19.000 0.007 0.000 1.317 5 A HN 0.653 nan 8.150 nan 0.000 0.414 6 N N 1.389 120.096 118.700 0.013 0.000 2.422 6 N HA 0.198 4.936 4.740 -0.002 0.000 0.266 6 N C -0.939 174.579 175.510 0.014 0.000 1.007 6 N CA -0.165 52.894 53.050 0.016 0.000 0.941 6 N CB 1.657 40.151 38.487 0.010 0.000 1.115 6 N HN 0.582 nan 8.380 nan 0.000 0.492 7 K N 3.615 124.027 120.400 0.020 0.000 2.257 7 K HA 0.163 4.482 4.320 -0.002 0.000 0.270 7 K C -0.632 175.955 176.600 -0.021 0.000 1.098 7 K CA -0.622 55.672 56.287 0.013 0.000 0.943 7 K CB 0.246 32.763 32.500 0.029 0.000 1.316 7 K HN 0.326 nan 8.250 nan 0.000 0.447 8 L N 5.513 126.714 121.223 -0.037 0.000 2.313 8 L HA 0.224 4.563 4.340 -0.002 0.000 0.282 8 L C -1.172 175.611 176.870 -0.145 0.000 1.092 8 L CA -0.030 54.758 54.840 -0.086 0.000 0.831 8 L CB 1.194 43.216 42.059 -0.062 0.000 1.159 8 L HN 0.289 nan 8.230 nan 0.000 0.442 9 V N 7.071 126.784 119.914 -0.334 0.000 2.448 9 V HA 0.470 4.589 4.120 -0.002 0.000 0.295 9 V C 0.039 175.952 176.094 -0.301 0.000 1.025 9 V CA -0.468 61.592 62.300 -0.400 0.000 0.859 9 V CB 1.544 32.889 31.823 -0.798 0.000 0.988 9 V HN 0.591 nan 8.190 nan 0.000 0.431 10 I N 5.031 125.573 120.570 -0.047 0.000 2.411 10 I HA 0.454 4.623 4.170 -0.002 0.000 0.284 10 I C -0.727 175.502 176.117 0.187 0.000 1.012 10 I CA -0.674 60.680 61.300 0.090 0.000 1.119 10 I CB 1.960 40.005 38.000 0.075 0.000 1.261 10 I HN 0.281 nan 8.210 nan 0.000 0.448 11 V N 5.406 125.424 119.914 0.173 0.000 2.384 11 V HA 0.621 4.740 4.120 -0.002 0.000 0.287 11 V C 0.057 176.229 176.094 0.130 0.000 1.020 11 V CA -0.129 62.257 62.300 0.144 0.000 0.850 11 V CB 1.682 33.578 31.823 0.122 0.000 0.987 11 V HN 0.843 nan 8.190 nan 0.000 0.436 12 T N 3.027 117.651 114.554 0.118 0.000 2.645 12 T HA 0.387 4.735 4.350 -0.002 0.000 0.300 12 T C -1.066 173.659 174.700 0.042 0.000 1.210 12 T CA -0.641 61.504 62.100 0.075 0.000 1.034 12 T CB 1.693 70.663 68.868 0.171 0.000 1.537 12 T HN 0.689 nan 8.240 nan 0.000 0.492 13 E N 1.676 121.892 120.200 0.026 0.000 2.360 13 E HA 0.174 4.523 4.350 -0.002 0.000 0.269 13 E C 0.645 177.235 176.600 -0.016 0.000 1.022 13 E CA -0.298 56.114 56.400 0.019 0.000 0.887 13 E CB 1.112 30.858 29.700 0.077 0.000 0.990 13 E HN 0.513 nan 8.360 nan 0.000 0.426 14 K N 2.451 122.843 120.400 -0.013 0.000 2.152 14 K HA -0.192 4.126 4.320 -0.002 0.000 0.206 14 K C 1.747 178.321 176.600 -0.042 0.000 1.048 14 K CA 1.457 57.727 56.287 -0.029 0.000 0.933 14 K CB -0.125 32.359 32.500 -0.027 0.000 0.721 14 K HN 0.515 nan 8.250 nan 0.000 0.447 15 V N -0.759 119.125 119.914 -0.049 0.000 2.568 15 V HA -0.189 3.930 4.120 -0.002 0.000 0.253 15 V C 1.698 177.686 176.094 -0.177 0.000 1.072 15 V CA 1.498 63.752 62.300 -0.077 0.000 1.084 15 V CB -0.665 31.137 31.823 -0.034 0.000 0.676 15 V HN 0.225 nan 8.190 nan 0.000 0.469 16 L N -0.363 120.705 121.223 -0.258 0.000 2.611 16 L HA 0.234 4.573 4.340 -0.002 0.000 0.229 16 L C 2.187 178.952 176.870 -0.175 0.000 1.137 16 L CA 0.242 54.845 54.840 -0.395 0.000 0.901 16 L CB -0.076 41.609 42.059 -0.624 0.000 1.098 16 L HN 0.350 nan 8.230 nan 0.000 0.456 17 L N 1.111 122.323 121.223 -0.018 0.000 1.990 17 L HA -0.331 4.008 4.340 -0.002 0.000 0.213 17 L C 3.073 180.034 176.870 0.152 0.000 1.072 17 L CA 2.391 57.330 54.840 0.165 0.000 0.755 17 L CB -0.312 41.787 42.059 0.067 0.000 0.889 17 L HN 0.338 nan 8.230 nan 0.000 0.432 18 K N 0.017 120.437 120.400 0.033 0.000 2.026 18 K HA -0.238 4.081 4.320 -0.002 0.000 0.208 18 K C 2.032 178.611 176.600 -0.035 0.000 1.048 18 K CA 1.952 58.251 56.287 0.020 0.000 0.929 18 K CB -0.743 31.760 32.500 0.005 0.000 0.713 18 K HN 0.355 nan 8.250 nan 0.000 0.439 19 K N 0.055 120.391 120.400 -0.107 0.000 2.026 19 K HA -0.028 4.291 4.320 -0.002 0.000 0.208 19 K C 2.181 178.684 176.600 -0.162 0.000 1.048 19 K CA 1.409 57.621 56.287 -0.125 0.000 0.929 19 K CB -0.338 32.019 32.500 -0.238 0.000 0.713 19 K HN 0.173 nan 8.250 nan 0.000 0.439 20 V N 0.834 120.575 119.914 -0.289 0.000 2.427 20 V HA -0.225 3.893 4.120 -0.002 0.000 0.248 20 V C 2.190 177.939 176.094 -0.575 0.000 1.051 20 V CA 1.889 63.917 62.300 -0.453 0.000 1.048 20 V CB -0.731 30.688 31.823 -0.673 0.000 0.666 20 V HN 0.378 nan 8.190 nan 0.000 0.456 21 A N 0.164 122.742 122.820 -0.404 0.000 1.908 21 A HA -0.270 4.049 4.320 -0.002 0.000 0.218 21 A C 2.488 179.938 177.584 -0.225 0.000 1.181 21 A CA 2.470 54.307 52.037 -0.332 0.000 0.627 21 A CB -0.592 18.455 19.000 0.079 0.000 0.818 21 A HN 0.391 nan 8.150 nan 0.000 0.445 22 K N -0.230 120.099 120.400 -0.118 0.000 2.057 22 K HA -0.034 4.285 4.320 -0.002 0.000 0.207 22 K C 1.877 178.422 176.600 -0.092 0.000 1.049 22 K CA 1.427 57.676 56.287 -0.062 0.000 0.931 22 K CB -0.802 31.684 32.500 -0.024 0.000 0.714 22 K HN 0.627 nan 8.250 nan 0.000 0.440 23 I N 0.025 120.515 120.570 -0.133 0.000 2.226 23 I HA -0.209 3.960 4.170 -0.002 0.000 0.245 23 I C 2.352 178.369 176.117 -0.166 0.000 1.100 23 I CA 1.621 62.844 61.300 -0.129 0.000 1.374 23 I CB -0.325 37.601 38.000 -0.124 0.000 1.057 23 I HN 0.207 nan 8.210 nan 0.000 0.413 24 I N 0.775 121.182 120.570 -0.272 0.000 2.127 24 I HA -0.303 3.866 4.170 -0.002 0.000 0.241 24 I C 2.494 178.535 176.117 -0.127 0.000 1.075 24 I CA 1.662 62.801 61.300 -0.269 0.000 1.334 24 I CB -0.419 37.267 38.000 -0.522 0.000 1.040 24 I HN 0.223 nan 8.210 nan 0.000 0.405 25 E N 0.633 120.780 120.200 -0.088 0.000 2.051 25 E HA -0.256 4.093 4.350 -0.002 0.000 0.192 25 E C 2.082 178.680 176.600 -0.004 0.000 0.991 25 E CA 1.382 57.792 56.400 0.016 0.000 0.799 25 E CB -0.166 29.571 29.700 0.062 0.000 0.748 25 E HN 0.512 nan 8.360 nan 0.000 0.449 26 E N 0.346 120.530 120.200 -0.027 0.000 2.265 26 E HA -0.132 4.217 4.350 -0.002 0.000 0.196 26 E C 1.862 178.444 176.600 -0.029 0.000 0.996 26 E CA 0.654 57.040 56.400 -0.023 0.000 0.832 26 E CB -0.033 29.650 29.700 -0.029 0.000 0.756 26 E HN 0.229 nan 8.360 nan 0.000 0.491 27 A N 0.236 123.030 122.820 -0.043 0.000 2.119 27 A HA 0.123 4.442 4.320 -0.002 0.000 0.217 27 A C 1.820 179.390 177.584 -0.023 0.000 1.153 27 A CA 1.069 53.081 52.037 -0.041 0.000 0.692 27 A CB -0.237 18.727 19.000 -0.061 0.000 0.799 27 A HN 0.353 nan 8.150 nan 0.000 0.458 28 G N -2.390 106.404 108.800 -0.011 0.000 2.148 28 G HA2 0.173 4.132 3.960 -0.002 0.000 0.203 28 G HA3 0.173 4.132 3.960 -0.002 0.000 0.203 28 G C 0.342 175.252 174.900 0.015 0.000 0.993 28 G CA 0.118 45.219 45.100 0.003 0.000 0.661 28 G HN 1.540 nan 8.290 nan 0.000 0.518 29 A N 0.659 123.491 122.820 0.020 0.000 2.546 29 A HA 0.565 4.883 4.320 -0.002 0.000 0.243 29 A C 1.756 179.385 177.584 0.075 0.000 1.063 29 A CA 1.584 53.650 52.037 0.047 0.000 0.757 29 A CB 0.165 19.202 19.000 0.061 0.000 0.991 29 A HN 1.505 nan 8.150 nan 0.000 0.503 30 T N 0.528 115.120 114.554 0.064 0.000 3.023 30 T HA 0.410 4.759 4.350 -0.002 0.000 0.266 30 T C 0.871 175.611 174.700 0.067 0.000 1.093 30 T CA 0.754 62.887 62.100 0.055 0.000 1.129 30 T CB -0.139 68.749 68.868 0.035 0.000 0.899 30 T HN 1.784 nan 8.240 nan 0.000 0.491 31 G N 0.072 108.937 108.800 0.108 0.000 2.506 31 G HA2 0.541 4.500 3.960 -0.002 0.000 0.292 31 G HA3 0.541 4.500 3.960 -0.002 0.000 0.292 31 G C -2.027 173.000 174.900 0.212 0.000 1.425 31 G CA -0.834 44.316 45.100 0.085 0.000 0.788 31 G HN 0.632 nan 8.290 nan 0.000 0.490 32 Y N -2.800 117.529 120.300 0.048 0.000 2.702 32 Y HA 0.795 5.344 4.550 -0.002 0.000 0.336 32 Y C -0.741 175.200 175.900 0.069 0.000 1.203 32 Y CA -1.223 56.920 58.100 0.073 0.000 1.072 32 Y CB 1.046 39.579 38.460 0.122 0.000 1.327 32 Y HN 0.623 nan 8.280 nan 0.000 0.456 33 T N 2.104 116.806 114.554 0.247 0.000 2.895 33 T HA 0.656 5.005 4.350 -0.002 0.000 0.283 33 T C -1.581 173.214 174.700 0.158 0.000 1.014 33 T CA -0.645 61.523 62.100 0.114 0.000 1.037 33 T CB 1.501 70.408 68.868 0.066 0.000 1.006 33 T HN 0.866 nan 8.240 nan 0.000 0.468 34 V N 4.487 124.404 119.914 0.005 0.000 2.733 34 V HA 0.791 4.910 4.120 -0.002 0.000 0.306 34 V C -1.373 174.617 176.094 -0.172 0.000 1.084 34 V CA -0.345 61.834 62.300 -0.202 0.000 0.905 34 V CB 1.747 33.348 31.823 -0.370 0.000 1.010 34 V HN 0.703 nan 8.190 nan 0.000 0.424 35 V N 4.537 124.337 119.914 -0.190 0.000 2.962 35 V HA 0.599 4.718 4.120 -0.002 0.000 0.313 35 V C -0.915 175.104 176.094 -0.124 0.000 1.099 35 V CA -0.800 61.429 62.300 -0.118 0.000 0.971 35 V CB 2.434 34.218 31.823 -0.066 0.000 1.028 35 V HN 0.908 nan 8.190 nan 0.000 0.430 36 D N 2.073 122.423 120.400 -0.084 0.000 2.256 36 D HA 0.614 5.253 4.640 -0.002 0.000 0.250 36 D C 0.084 176.358 176.300 -0.044 0.000 1.093 36 D CA 0.284 54.243 54.000 -0.067 0.000 0.882 36 D CB 1.587 42.356 40.800 -0.051 0.000 1.185 36 D HN 0.867 nan 8.370 nan 0.000 0.437 37 T N -1.464 113.070 114.554 -0.034 0.000 2.903 37 T HA 0.769 5.118 4.350 -0.002 0.000 0.299 37 T C 0.270 174.965 174.700 -0.009 0.000 1.093 37 T CA -1.031 61.060 62.100 -0.016 0.000 1.002 37 T CB 1.756 70.620 68.868 -0.006 0.000 1.127 37 T HN 0.221 nan 8.240 nan 0.000 0.488 38 G N -0.826 107.972 108.800 -0.003 0.000 2.642 38 G HA2 0.862 4.821 3.960 -0.002 0.000 0.291 38 G HA3 0.862 4.821 3.960 -0.002 0.000 0.291 38 G C 0.105 175.006 174.900 0.003 0.000 1.345 38 G CA -0.581 44.518 45.100 -0.001 0.000 1.043 38 G HN 1.604 nan 8.290 nan 0.000 0.528 59 N N 0.054 118.748 118.700 -0.009 0.000 2.525 59 N HA 0.758 5.497 4.740 -0.002 0.000 0.288 59 N C -1.446 174.043 175.510 -0.034 0.000 1.242 59 N CA -0.448 52.596 53.050 -0.010 0.000 0.905 59 N CB 1.712 40.199 38.487 0.000 0.000 1.258 59 N HN 0.440 nan 8.380 nan 0.000 0.551 60 V N 0.011 119.900 119.914 -0.042 0.000 2.841 60 V HA 0.444 4.562 4.120 -0.002 0.000 0.310 60 V C -1.147 174.881 176.094 -0.110 0.000 1.090 60 V CA -0.739 61.486 62.300 -0.125 0.000 0.930 60 V CB 2.074 33.778 31.823 -0.198 0.000 1.014 60 V HN 0.595 nan 8.190 nan 0.000 0.425 61 K N 5.181 125.477 120.400 -0.173 0.000 2.413 61 K HA 0.577 4.896 4.320 -0.002 0.000 0.257 61 K C -1.737 174.767 176.600 -0.159 0.000 0.946 61 K CA -0.433 55.811 56.287 -0.073 0.000 0.823 61 K CB 1.134 33.626 32.500 -0.013 0.000 1.109 61 K HN 0.516 nan 8.250 nan 0.000 0.427 62 F N 2.245 122.191 119.950 -0.006 0.000 2.422 62 F HA 0.345 4.871 4.527 -0.002 0.000 0.333 62 F C 0.231 176.020 175.800 -0.017 0.000 1.095 62 F CA -0.400 57.602 58.000 0.003 0.000 1.038 62 F CB 1.642 40.606 39.000 -0.060 0.000 1.156 62 F HN 0.407 nan 8.300 nan 0.000 0.483 63 E N 1.954 122.281 120.200 0.211 0.000 2.224 63 E HA 0.633 4.982 4.350 -0.002 0.000 0.265 63 E C -1.556 175.133 176.600 0.148 0.000 0.878 63 E CA -0.805 55.661 56.400 0.110 0.000 0.759 63 E CB 2.757 32.498 29.700 0.069 0.000 1.164 63 E HN 0.283 nan 8.360 nan 0.000 0.414 64 V N 3.651 123.616 119.914 0.085 0.000 2.569 64 V HA 0.293 4.412 4.120 -0.002 0.000 0.301 64 V C -0.447 175.675 176.094 0.046 0.000 1.044 64 V CA -0.784 61.571 62.300 0.090 0.000 0.874 64 V CB 1.442 33.294 31.823 0.048 0.000 1.002 64 V HN 0.608 nan 8.190 nan 0.000 0.424 65 L N 5.006 126.261 121.223 0.053 0.000 2.278 65 L HA 0.483 4.822 4.340 -0.002 0.000 0.287 65 L C 0.851 177.738 176.870 0.028 0.000 1.072 65 L CA 0.005 54.866 54.840 0.034 0.000 0.819 65 L CB 1.409 43.488 42.059 0.034 0.000 1.176 65 L HN 0.886 nan 8.230 nan 0.000 0.435 66 T N -1.322 113.241 114.554 0.015 0.000 2.934 66 T HA 0.396 4.745 4.350 -0.002 0.000 0.283 66 T C 1.112 175.816 174.700 0.007 0.000 1.005 66 T CA -0.050 62.056 62.100 0.009 0.000 1.041 66 T CB 1.875 70.741 68.868 -0.003 0.000 1.042 66 T HN 0.627 nan 8.240 nan 0.000 0.505 67 E N 2.457 122.660 120.200 0.006 0.000 2.023 67 E HA -0.037 4.312 4.350 -0.002 0.000 0.196 67 E C 0.832 177.433 176.600 0.001 0.000 1.003 67 E CA 1.825 58.228 56.400 0.004 0.000 0.809 67 E CB -0.986 28.715 29.700 0.003 0.000 0.755 67 E HN 1.007 nan 8.360 nan 0.000 0.449 68 N N -3.488 115.211 118.700 -0.001 0.000 2.831 68 N HA 0.454 5.193 4.740 -0.002 0.000 0.276 68 N C 0.296 175.804 175.510 -0.003 0.000 1.416 68 N CA -0.308 52.741 53.050 -0.002 0.000 0.799 68 N CB 1.386 39.871 38.487 -0.003 0.000 1.554 68 N HN 0.038 nan 8.380 nan 0.000 0.541 69 R N 0.142 120.641 120.500 -0.002 0.000 2.073 69 R HA 0.033 4.372 4.340 -0.002 0.000 0.234 69 R C 0.087 176.382 176.300 -0.008 0.000 1.134 69 R CA 1.395 57.494 56.100 -0.002 0.000 0.952 69 R CB -0.555 29.746 30.300 0.001 0.000 0.850 69 R HN 0.767 nan 8.270 nan 0.000 0.433 73 E N 0.901 121.084 120.200 -0.029 0.000 2.106 73 E HA -0.082 4.266 4.350 -0.002 0.000 0.192 73 E C 2.346 178.919 176.600 -0.046 0.000 0.984 73 E CA 1.624 58.005 56.400 -0.031 0.000 0.806 73 E CB -0.198 29.490 29.700 -0.021 0.000 0.750 73 E HN 0.631 nan 8.360 nan 0.000 0.458 74 K N 1.366 121.738 120.400 -0.047 0.000 2.026 74 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 74 K C 1.856 178.410 176.600 -0.076 0.000 1.048 74 K CA 1.520 57.774 56.287 -0.056 0.000 0.929 74 K CB -1.091 31.380 32.500 -0.048 0.000 0.713 74 K HN 0.075 nan 8.250 nan 0.000 0.439 75 I N 0.700 121.221 120.570 -0.082 0.000 2.208 75 I HA -0.242 3.926 4.170 -0.002 0.000 0.245 75 I C 3.035 179.074 176.117 -0.129 0.000 1.097 75 I CA 1.211 62.444 61.300 -0.111 0.000 1.363 75 I CB -0.337 37.589 38.000 -0.123 0.000 1.051 75 I HN 0.423 nan 8.210 nan 0.000 0.413 76 A N 0.676 123.430 122.820 -0.109 0.000 1.877 76 A HA -0.242 4.077 4.320 -0.002 0.000 0.216 76 A C 1.951 179.444 177.584 -0.150 0.000 1.186 76 A CA 2.161 54.126 52.037 -0.119 0.000 0.620 76 A CB -0.645 18.315 19.000 -0.067 0.000 0.822 76 A HN 0.345 nan 8.150 nan 0.000 0.443 77 D N -0.319 120.012 120.400 -0.114 0.000 2.117 77 D HA -0.153 4.485 4.640 -0.002 0.000 0.197 77 D C 2.235 178.445 176.300 -0.150 0.000 0.987 77 D CA 1.500 55.430 54.000 -0.116 0.000 0.829 77 D CB -0.438 40.314 40.800 -0.080 0.000 0.961 77 D HN 0.627 nan 8.370 nan 0.000 0.460 78 Q N 0.151 119.865 119.800 -0.143 0.000 2.046 78 Q HA -0.076 4.263 4.340 -0.002 0.000 0.200 78 Q C 2.434 178.319 176.000 -0.192 0.000 0.975 78 Q CA 0.829 56.539 55.803 -0.155 0.000 0.836 78 Q CB -0.039 28.625 28.738 -0.122 0.000 0.896 78 Q HN 0.169 nan 8.270 nan 0.000 0.428 79 V N 1.138 120.940 119.914 -0.187 0.000 2.295 79 V HA -0.288 3.831 4.120 -0.002 0.000 0.246 79 V C 2.305 178.150 176.094 -0.415 0.000 1.049 79 V CA 1.932 64.134 62.300 -0.163 0.000 1.024 79 V CB -1.000 30.690 31.823 -0.223 0.000 0.648 79 V HN 0.394 nan 8.190 nan 0.000 0.447 80 A N 0.006 122.450 122.820 -0.626 0.000 1.858 80 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 80 A C 2.170 179.562 177.584 -0.320 0.000 1.190 80 A CA 2.045 53.615 52.037 -0.778 0.000 0.617 80 A CB -0.586 18.144 19.000 -0.450 0.000 0.827 80 A HN 0.491 nan 8.150 nan 0.000 0.443 81 I N -0.732 119.703 120.570 -0.225 0.000 2.226 81 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 81 I C 2.699 178.697 176.117 -0.199 0.000 1.100 81 I CA 1.748 62.957 61.300 -0.152 0.000 1.374 81 I CB -0.298 37.626 38.000 -0.126 0.000 1.057 81 I HN 0.265 nan 8.210 nan 0.000 0.413 82 K N 0.159 120.349 120.400 -0.349 0.000 2.155 82 K HA -0.042 4.277 4.320 -0.002 0.000 0.203 82 K C 1.385 177.561 176.600 -0.707 0.000 1.052 82 K CA 1.241 57.153 56.287 -0.626 0.000 0.948 82 K CB -0.186 31.752 32.500 -0.936 0.000 0.728 82 K HN 0.407 nan 8.250 nan 0.000 0.448 83 F N -2.628 117.357 119.950 0.058 0.000 2.778 83 F HA 0.397 4.923 4.527 -0.002 0.000 0.314 83 F C 1.238 177.341 175.800 0.506 0.000 1.073 83 F CA -0.611 57.561 58.000 0.286 0.000 1.218 83 F CB 0.247 39.383 39.000 0.226 0.000 1.037 83 F HN -0.006 nan 8.300 nan 0.000 0.594 84 F N 1.182 121.283 119.950 0.252 0.000 2.748 84 F HA -0.018 4.508 4.527 -0.002 0.000 0.299 84 F C 2.388 178.259 175.800 0.118 0.000 1.154 84 F CA 0.893 59.005 58.000 0.186 0.000 1.446 84 F CB -1.680 37.398 39.000 0.129 0.000 1.112 84 F HN -0.018 nan 8.300 nan 0.000 0.584 85 T N -3.500 111.212 114.554 0.264 0.000 2.985 85 T HA -0.074 4.275 4.350 -0.002 0.000 0.266 85 T C 1.355 176.101 174.700 0.077 0.000 1.076 85 T CA 1.273 63.452 62.100 0.132 0.000 1.135 85 T CB 0.026 68.943 68.868 0.082 0.000 0.890 85 T HN 0.150 nan 8.240 nan 0.000 0.480 86 D N -0.481 119.976 120.400 0.094 0.000 2.431 86 D HA 0.174 4.813 4.640 -0.002 0.000 0.227 86 D C -0.270 175.854 176.300 -0.293 0.000 1.030 86 D CA 0.385 54.306 54.000 -0.131 0.000 0.897 86 D CB 0.426 41.087 40.800 -0.231 0.000 1.058 86 D HN 0.398 nan 8.370 nan 0.000 0.500 87 Y N 0.680 121.065 120.300 0.142 0.000 2.549 87 Y HA 0.569 5.118 4.550 -0.002 0.000 0.339 87 Y C 0.411 176.283 175.900 -0.047 0.000 1.053 87 Y CA -1.333 56.811 58.100 0.073 0.000 1.105 87 Y CB 1.269 39.801 38.460 0.120 0.000 1.258 87 Y HN -0.233 nan 8.280 nan 0.000 0.478 88 A N 0.923 123.767 122.820 0.039 0.000 2.322 88 A HA 0.782 5.101 4.320 -0.002 0.000 0.269 88 A C 0.298 177.644 177.584 -0.396 0.000 1.094 88 A CA 0.470 52.410 52.037 -0.162 0.000 0.807 88 A CB -0.114 18.838 19.000 -0.080 0.000 1.047 88 A HN 1.134 nan 8.150 nan 0.000 0.487 89 G N -0.363 108.053 108.800 -0.640 0.000 2.361 89 G HA2 0.529 4.487 3.960 -0.002 0.000 0.299 89 G HA3 0.529 4.487 3.960 -0.002 0.000 0.299 89 G C -1.042 173.555 174.900 -0.505 0.000 1.544 89 G CA -0.159 44.525 45.100 -0.693 0.000 0.860 89 G HN 1.585 nan 8.290 nan 0.000 0.610 90 I N -1.741 118.811 120.570 -0.030 0.000 2.785 90 I HA 0.876 5.044 4.170 -0.002 0.000 0.302 90 I C -0.858 175.454 176.117 0.324 0.000 1.069 90 I CA -1.555 59.862 61.300 0.195 0.000 1.045 90 I CB 2.542 40.658 38.000 0.193 0.000 1.236 90 I HN 0.420 nan 8.210 nan 0.000 0.429 91 I N 4.738 125.509 120.570 0.335 0.000 2.499 91 I HA 0.494 4.663 4.170 -0.002 0.000 0.288 91 I C -1.186 175.076 176.117 0.242 0.000 1.048 91 I CA -0.610 60.817 61.300 0.212 0.000 1.062 91 I CB 2.034 40.125 38.000 0.153 0.000 1.238 91 I HN 0.724 nan 8.210 nan 0.000 0.426 92 Y N 4.809 125.157 120.300 0.080 0.000 2.677 92 Y HA 0.819 5.367 4.550 -0.002 0.000 0.334 92 Y C -1.458 174.470 175.900 0.047 0.000 1.154 92 Y CA -1.339 56.796 58.100 0.058 0.000 1.070 92 Y CB 1.323 39.814 38.460 0.052 0.000 1.294 92 Y HN 0.276 nan 8.280 nan 0.000 0.475 93 I N 1.786 122.494 120.570 0.230 0.000 2.545 93 I HA 0.544 4.713 4.170 -0.002 0.000 0.292 93 I C -1.162 175.076 176.117 0.202 0.000 1.040 93 I CA -0.659 60.716 61.300 0.124 0.000 1.068 93 I CB 1.887 39.931 38.000 0.074 0.000 1.251 93 I HN 0.716 nan 8.210 nan 0.000 0.424 94 C N 4.002 123.393 119.300 0.151 0.000 2.507 94 C HA 0.340 4.799 4.460 -0.002 0.000 0.319 94 C C 0.133 175.169 174.990 0.077 0.000 1.208 94 C CA -0.675 58.424 59.018 0.135 0.000 1.619 94 C CB 1.624 29.463 27.740 0.166 0.000 2.230 94 C HN 0.702 nan 8.230 nan 0.000 0.492 95 E N 1.510 121.746 120.200 0.060 0.000 2.316 95 E HA 0.532 4.881 4.350 -0.002 0.000 0.275 95 E C -0.431 176.191 176.600 0.036 0.000 1.029 95 E CA -0.057 56.367 56.400 0.040 0.000 0.871 95 E CB 0.741 30.460 29.700 0.031 0.000 1.022 95 E HN 0.831 nan 8.360 nan 0.000 0.418 96 A N 4.405 127.242 122.820 0.028 0.000 2.374 96 A HA 0.350 4.669 4.320 -0.002 0.000 0.317 96 A C -0.891 176.700 177.584 0.012 0.000 1.094 96 A CA -0.697 51.354 52.037 0.024 0.000 0.765 96 A CB 1.464 20.480 19.000 0.026 0.000 1.268 96 A HN 0.755 nan 8.150 nan 0.000 0.438 97 E N 2.170 122.374 120.200 0.007 0.000 2.102 97 E HA 0.484 4.833 4.350 -0.002 0.000 0.263 97 E C -1.290 175.300 176.600 -0.017 0.000 0.894 97 E CA -0.454 55.942 56.400 -0.008 0.000 0.746 97 E CB 1.041 30.735 29.700 -0.009 0.000 1.129 97 E HN 0.417 nan 8.360 nan 0.000 0.416 98 V N 6.278 126.177 119.914 -0.026 0.000 2.508 98 V HA 0.013 4.131 4.120 -0.002 0.000 0.281 98 V C 0.741 176.776 176.094 -0.098 0.000 1.041 98 V CA -0.107 62.172 62.300 -0.036 0.000 1.016 98 V CB 0.971 32.781 31.823 -0.023 0.000 0.984 98 V HN 0.796 nan 8.190 nan 0.000 0.478 99 L N 4.902 126.049 121.223 -0.127 0.000 2.349 99 L HA 0.365 4.704 4.340 -0.002 0.000 0.200 99 L C 0.022 176.504 176.870 -0.647 0.000 1.064 99 L CA 1.052 55.680 54.840 -0.354 0.000 0.821 99 L CB -0.309 41.606 42.059 -0.239 0.000 1.027 99 L HN 0.554 nan 8.230 nan 0.000 0.476 100 Y N -1.033 119.270 120.300 0.006 0.000 2.499 100 Y HA 0.606 5.156 4.550 -0.001 0.000 0.347 100 Y C 0.796 176.698 175.900 0.004 0.000 0.987 100 Y CA -0.822 57.280 58.100 0.004 0.000 1.044 100 Y CB 1.444 39.906 38.460 0.003 0.000 1.245 100 Y HN 0.192 nan 8.280 nan 0.000 0.461 101 G N 0.000 108.890 108.800 0.149 0.000 5.446 101 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 101 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 101 G CA 0.000 45.148 45.100 0.080 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925