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 1sdv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PANIIGRNLL TQIGATLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.717 31.700 0.029 0.000 0.726 2 Q N 0.765 120.574 119.800 0.014 0.000 2.314 2 Q HA 0.650 4.990 4.340 -0.001 0.000 0.259 2 Q C -1.000 175.008 176.000 0.014 0.000 0.951 2 Q CA -0.582 55.227 55.803 0.010 0.000 0.909 2 Q CB 0.725 29.474 28.738 0.017 0.000 1.236 2 Q HN 0.366 nan 8.270 nan 0.000 0.444 3 I N 4.030 124.600 120.570 0.000 0.000 2.362 3 I HA 0.268 4.437 4.170 -0.001 0.000 0.289 3 I C 0.551 176.655 176.117 -0.021 0.000 0.994 3 I CA -0.722 60.579 61.300 0.001 0.000 1.158 3 I CB 1.801 39.797 38.000 -0.007 0.000 1.315 3 I HN 0.698 nan 8.210 nan 0.000 0.451 4 T N 3.562 118.110 114.554 -0.010 0.000 2.788 4 T HA 0.452 4.802 4.350 -0.001 0.000 0.280 4 T C 0.464 175.076 174.700 -0.147 0.000 0.984 4 T CA -0.509 61.530 62.100 -0.102 0.000 0.972 4 T CB 1.187 70.045 68.868 -0.017 0.000 1.039 4 T HN 0.497 nan 8.240 nan 0.000 0.530 5 L N -0.601 120.410 121.223 -0.353 0.000 3.014 5 L HA 0.329 4.669 4.340 -0.001 0.000 0.263 5 L C 1.254 177.995 176.870 -0.215 0.000 1.207 5 L CA -0.573 54.114 54.840 -0.255 0.000 1.017 5 L CB -0.156 41.748 42.059 -0.258 0.000 1.360 5 L HN 0.768 nan 8.230 nan 0.000 0.560 6 W N 0.875 122.169 121.300 -0.009 0.000 2.342 6 W HA -0.101 4.557 4.660 -0.003 0.000 0.297 6 W C 1.195 177.709 176.519 -0.010 0.000 1.213 6 W CA 0.468 57.807 57.345 -0.009 0.000 1.251 6 W CB 0.189 29.645 29.460 -0.006 0.000 1.136 6 W HN -0.064 nan 8.180 nan 0.000 0.526 7 K N 0.016 120.531 120.400 0.192 0.000 2.395 7 K HA 0.361 4.680 4.320 -0.001 0.000 0.245 7 K C -0.310 176.320 176.600 0.049 0.000 1.017 7 K CA -1.236 55.115 56.287 0.106 0.000 0.852 7 K CB 0.943 33.504 32.500 0.102 0.000 1.311 7 K HN -0.194 nan 8.250 nan 0.000 0.452 8 R N 2.071 122.589 120.500 0.031 0.000 2.538 8 R HA 0.030 4.369 4.340 -0.001 0.000 0.282 8 R C -1.837 174.469 176.300 0.010 0.000 1.009 8 R CA -0.897 55.209 56.100 0.010 0.000 1.063 8 R CB -0.150 30.154 30.300 0.007 0.000 0.945 8 R HN 0.247 nan 8.270 nan 0.000 0.414 9 P HA 0.082 nan 4.420 nan 0.000 0.247 9 P C -0.756 176.543 177.300 -0.002 0.000 1.756 9 P CA 0.175 63.273 63.100 -0.003 0.000 1.117 9 P CB 0.205 31.895 31.700 -0.018 0.000 1.869 10 L N 3.517 124.743 121.223 0.006 0.000 2.307 10 L HA 0.550 4.890 4.340 -0.001 0.000 0.282 10 L C 0.834 177.709 176.870 0.007 0.000 1.051 10 L CA -0.892 53.951 54.840 0.005 0.000 0.804 10 L CB 1.728 43.791 42.059 0.008 0.000 1.197 10 L HN 0.137 nan 8.230 nan 0.000 0.431 11 V N -0.840 119.077 119.914 0.006 0.000 3.130 11 V HA 0.594 4.714 4.120 -0.001 0.000 0.310 11 V C -0.126 175.974 176.094 0.010 0.000 1.158 11 V CA -0.670 61.636 62.300 0.010 0.000 1.029 11 V CB 1.884 33.713 31.823 0.010 0.000 1.057 11 V HN 0.643 nan 8.190 nan 0.000 0.436 12 T N 4.066 118.629 114.554 0.014 0.000 2.856 12 T HA 0.661 5.011 4.350 -0.001 0.000 0.292 12 T C 0.004 174.713 174.700 0.014 0.000 0.980 12 T CA 0.152 62.259 62.100 0.012 0.000 1.091 12 T CB 0.495 69.370 68.868 0.012 0.000 0.936 12 T HN 0.961 nan 8.240 nan 0.000 0.503 13 I N -0.271 120.304 120.570 0.009 0.000 2.846 13 I HA 0.767 4.937 4.170 -0.001 0.000 0.307 13 I C -0.666 175.453 176.117 0.003 0.000 1.053 13 I CA -1.269 60.036 61.300 0.009 0.000 1.050 13 I CB 2.171 40.173 38.000 0.005 0.000 1.239 13 I HN 0.350 nan 8.210 nan 0.000 0.439 14 K N 5.501 125.903 120.400 0.003 0.000 2.358 14 K HA 0.697 5.016 4.320 -0.001 0.000 0.260 14 K C -1.675 174.920 176.600 -0.008 0.000 0.956 14 K CA -0.679 55.606 56.287 -0.003 0.000 0.834 14 K CB 1.879 34.378 32.500 -0.002 0.000 1.102 14 K HN 0.805 nan 8.250 nan 0.000 0.431 15 I N 2.517 123.077 120.570 -0.017 0.000 2.644 15 I HA 0.352 4.522 4.170 -0.001 0.000 0.291 15 I C 0.266 176.359 176.117 -0.040 0.000 1.180 15 I CA -0.018 61.266 61.300 -0.027 0.000 1.040 15 I CB 1.790 39.772 38.000 -0.030 0.000 1.255 15 I HN 0.847 nan 8.210 nan 0.000 0.422 16 G N 4.660 113.431 108.800 -0.047 0.000 2.283 16 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.280 16 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.280 16 G C 1.050 175.926 174.900 -0.041 0.000 1.029 16 G CA 0.571 45.637 45.100 -0.057 0.000 0.840 16 G HN 2.150 nan 8.290 nan 0.000 0.505 17 G N -2.158 106.625 108.800 -0.028 0.000 2.162 17 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.260 17 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.260 17 G C 0.202 175.090 174.900 -0.020 0.000 0.976 17 G CA 1.244 46.331 45.100 -0.021 0.000 0.655 17 G HN 1.178 nan 8.290 nan 0.000 0.533 18 Q N -0.896 118.890 119.800 -0.023 0.000 2.348 18 Q HA 0.748 5.088 4.340 -0.001 0.000 0.271 18 Q C -0.068 175.923 176.000 -0.016 0.000 1.067 18 Q CA -0.887 54.904 55.803 -0.021 0.000 0.839 18 Q CB 1.952 30.673 28.738 -0.028 0.000 1.354 18 Q HN 0.296 nan 8.270 nan 0.000 0.447 19 L N 1.743 122.959 121.223 -0.013 0.000 2.295 19 L HA 0.543 4.883 4.340 -0.001 0.000 0.285 19 L C -0.301 176.563 176.870 -0.010 0.000 1.035 19 L CA -0.362 54.473 54.840 -0.009 0.000 0.806 19 L CB 0.904 42.960 42.059 -0.005 0.000 1.214 19 L HN 0.401 nan 8.230 nan 0.000 0.426 20 K N 1.943 122.338 120.400 -0.008 0.000 2.482 20 K HA 0.390 4.710 4.320 -0.001 0.000 0.257 20 K C -1.199 175.399 176.600 -0.004 0.000 0.969 20 K CA -0.886 55.396 56.287 -0.008 0.000 0.842 20 K CB 2.916 35.408 32.500 -0.012 0.000 1.359 20 K HN 0.485 nan 8.250 nan 0.000 0.441 21 E N 1.084 121.282 120.200 -0.004 0.000 2.249 21 E HA 0.557 4.907 4.350 -0.001 0.000 0.280 21 E C -1.513 175.086 176.600 -0.003 0.000 1.016 21 E CA -0.543 55.857 56.400 -0.001 0.000 0.830 21 E CB 1.312 31.012 29.700 -0.000 0.000 1.081 21 E HN 0.623 nan 8.360 nan 0.000 0.395 22 A N 3.828 126.647 122.820 -0.001 0.000 2.587 22 A HA 0.482 4.802 4.320 -0.001 0.000 0.293 22 A C -1.785 175.797 177.584 -0.004 0.000 1.087 22 A CA -0.798 51.237 52.037 -0.004 0.000 0.692 22 A CB 1.369 20.367 19.000 -0.004 0.000 1.291 22 A HN 0.563 nan 8.150 nan 0.000 0.407 23 L N 1.532 122.751 121.223 -0.006 0.000 2.275 23 L HA 0.541 4.881 4.340 -0.001 0.000 0.288 23 L C -0.710 176.153 176.870 -0.012 0.000 1.046 23 L CA -0.231 54.603 54.840 -0.009 0.000 0.805 23 L CB 0.568 42.621 42.059 -0.011 0.000 1.193 23 L HN 0.569 nan 8.230 nan 0.000 0.426 24 L N 5.225 126.440 121.223 -0.014 0.000 2.385 24 L HA 0.263 4.602 4.340 -0.001 0.000 0.281 24 L C -0.380 176.477 176.870 -0.021 0.000 1.106 24 L CA 0.043 54.872 54.840 -0.019 0.000 0.856 24 L CB 0.178 42.223 42.059 -0.023 0.000 1.186 24 L HN 0.590 nan 8.230 nan 0.000 0.453 25 D N 1.939 122.327 120.400 -0.019 0.000 2.420 25 D HA 0.104 4.744 4.640 -0.001 0.000 0.255 25 D C 1.166 177.455 176.300 -0.019 0.000 1.185 25 D CA -0.367 53.620 54.000 -0.021 0.000 0.904 25 D CB 1.456 42.244 40.800 -0.020 0.000 1.102 25 D HN 0.569 nan 8.370 nan 0.000 0.534 26 T N -0.332 114.210 114.554 -0.020 0.000 3.035 26 T HA 0.012 4.362 4.350 -0.001 0.000 0.268 26 T C 1.742 176.433 174.700 -0.015 0.000 1.109 26 T CA 0.781 62.872 62.100 -0.015 0.000 1.119 26 T CB 0.069 68.930 68.868 -0.012 0.000 0.900 26 T HN 0.288 nan 8.240 nan 0.000 0.503 27 G N 0.820 109.607 108.800 -0.021 0.000 2.813 27 G HA2 0.456 4.415 3.960 -0.001 0.000 0.209 27 G HA3 0.456 4.415 3.960 -0.001 0.000 0.209 27 G C 0.532 175.418 174.900 -0.023 0.000 1.150 27 G CA 0.061 45.147 45.100 -0.023 0.000 0.785 27 G HN 0.822 nan 8.290 nan 0.000 0.535 28 A N 0.557 123.365 122.820 -0.020 0.000 2.289 28 A HA 0.505 4.825 4.320 -0.001 0.000 0.298 28 A C 0.740 178.318 177.584 -0.011 0.000 1.208 28 A CA -0.439 51.587 52.037 -0.020 0.000 0.845 28 A CB 0.707 19.696 19.000 -0.019 0.000 1.125 28 A HN 0.060 nan 8.150 nan 0.000 0.517 29 D N 0.939 121.333 120.400 -0.009 0.000 2.178 29 D HA -0.037 4.603 4.640 -0.001 0.000 0.202 29 D C -0.065 176.239 176.300 0.006 0.000 0.974 29 D CA 1.511 55.511 54.000 0.000 0.000 0.841 29 D CB 0.242 41.045 40.800 0.004 0.000 0.953 29 D HN 0.604 nan 8.370 nan 0.000 0.478 30 D N -0.763 119.640 120.400 0.006 0.000 2.423 30 D HA 0.275 4.914 4.640 -0.001 0.000 0.235 30 D C -0.396 175.911 176.300 0.011 0.000 1.011 30 D CA -0.354 53.655 54.000 0.014 0.000 0.963 30 D CB 1.602 42.415 40.800 0.022 0.000 1.349 30 D HN -0.292 nan 8.370 nan 0.000 0.508 31 T N 0.475 115.040 114.554 0.019 0.000 2.767 31 T HA 0.442 4.792 4.350 -0.001 0.000 0.284 31 T C -0.524 174.189 174.700 0.021 0.000 0.973 31 T CA -0.478 61.631 62.100 0.016 0.000 0.996 31 T CB 0.994 69.873 68.868 0.019 0.000 0.927 31 T HN 0.105 nan 8.240 nan 0.000 0.456 32 V N 6.193 126.114 119.914 0.012 0.000 2.577 32 V HA 0.611 4.730 4.120 -0.001 0.000 0.303 32 V C -1.493 174.603 176.094 0.004 0.000 1.042 32 V CA -0.860 61.447 62.300 0.013 0.000 0.872 32 V CB 1.170 32.998 31.823 0.007 0.000 0.998 32 V HN 0.707 nan 8.190 nan 0.000 0.423 33 I N 5.435 126.007 120.570 0.003 0.000 2.646 33 I HA 0.470 4.640 4.170 -0.001 0.000 0.299 33 I C 0.484 176.592 176.117 -0.014 0.000 1.036 33 I CA -0.580 60.715 61.300 -0.009 0.000 1.074 33 I CB 2.026 40.015 38.000 -0.017 0.000 1.258 33 I HN 0.867 nan 8.210 nan 0.000 0.430 34 E N 4.426 124.615 120.200 -0.018 0.000 2.442 34 E HA 0.013 4.362 4.350 -0.001 0.000 0.260 34 E C -0.554 176.027 176.600 -0.031 0.000 1.148 34 E CA -0.468 55.919 56.400 -0.021 0.000 0.976 34 E CB 0.595 30.283 29.700 -0.020 0.000 0.967 34 E HN 0.329 nan 8.360 nan 0.000 0.454 35 E N 1.415 121.595 120.200 -0.033 0.000 2.558 35 E HA 0.007 4.357 4.350 -0.001 0.000 0.255 35 E C 0.119 176.688 176.600 -0.052 0.000 0.968 35 E CA 0.784 57.157 56.400 -0.045 0.000 0.939 35 E CB 0.176 29.851 29.700 -0.041 0.000 0.921 35 E HN 0.509 nan 8.360 nan 0.000 0.477 36 M N -0.687 118.870 119.600 -0.072 0.000 2.732 36 M HA 0.398 4.877 4.480 -0.001 0.000 0.272 36 M C -0.915 175.312 176.300 -0.123 0.000 1.203 36 M CA -0.873 54.376 55.300 -0.085 0.000 0.841 36 M CB 1.700 34.248 32.600 -0.086 0.000 1.685 36 M HN -0.038 nan 8.290 nan 0.000 0.492 37 S N 1.580 117.208 115.700 -0.120 0.000 2.537 37 S HA 0.779 5.249 4.470 -0.001 0.000 0.275 37 S C -0.689 173.766 174.600 -0.241 0.000 1.272 37 S CA -0.621 57.491 58.200 -0.147 0.000 1.050 37 S CB 0.506 63.657 63.200 -0.081 0.000 0.961 37 S HN 0.489 nan 8.310 nan 0.000 0.496 38 L N 3.888 124.869 121.223 -0.403 0.000 2.409 38 L HA 0.544 4.883 4.340 -0.001 0.000 0.262 38 L C -2.191 174.510 176.870 -0.281 0.000 0.992 38 L CA -2.140 52.405 54.840 -0.491 0.000 0.817 38 L CB 2.243 43.715 42.059 -0.979 0.000 1.350 38 L HN 0.434 nan 8.230 nan 0.000 0.411 39 P HA 0.404 nan 4.420 nan 0.000 0.274 39 P C 0.038 177.446 177.300 0.181 0.000 1.237 39 P CA 0.268 63.395 63.100 0.045 0.000 0.793 39 P CB 1.196 32.911 31.700 0.025 0.000 0.977 40 G N 0.955 109.880 108.800 0.209 0.000 2.698 40 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.225 40 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.225 40 G C -0.683 174.399 174.900 0.303 0.000 1.345 40 G CA -0.778 44.456 45.100 0.223 0.000 0.871 40 G HN 0.718 nan 8.290 nan 0.000 0.540 41 R N -0.128 120.476 120.500 0.173 0.000 2.582 41 R HA 0.553 4.892 4.340 -0.001 0.000 0.271 41 R C 0.446 176.772 176.300 0.044 0.000 1.078 41 R CA 0.484 56.610 56.100 0.044 0.000 1.127 41 R CB 0.636 30.911 30.300 -0.042 0.000 1.038 41 R HN 0.737 nan 8.270 nan 0.000 0.500 42 W N 0.671 121.833 121.300 -0.230 0.000 3.062 42 W HA 0.533 5.193 4.660 0.000 0.000 0.336 42 W C -1.524 174.845 176.519 -0.249 0.000 1.224 42 W CA -1.118 55.958 57.345 -0.448 0.000 1.159 42 W CB 0.849 29.703 29.460 -1.010 0.000 1.454 42 W HN 0.533 nan 8.180 nan 0.000 0.569 43 K N 1.012 121.443 120.400 0.052 0.000 2.508 43 K HA 0.613 4.932 4.320 -0.001 0.000 0.260 43 K C -2.983 173.764 176.600 0.246 0.000 0.949 43 K CA -1.792 54.491 56.287 -0.006 0.000 0.834 43 K CB 2.650 35.105 32.500 -0.074 0.000 1.365 43 K HN 0.011 nan 8.250 nan 0.000 0.437 44 P HA 0.186 nan 4.420 nan 0.000 0.277 44 P C -1.350 176.019 177.300 0.115 0.000 1.240 44 P CA -0.340 62.895 63.100 0.225 0.000 0.798 44 P CB 1.014 32.835 31.700 0.201 0.000 0.979 45 K N 1.431 121.892 120.400 0.100 0.000 2.527 45 K HA 0.506 4.825 4.320 -0.001 0.000 0.260 45 K C -1.096 175.559 176.600 0.092 0.000 0.937 45 K CA -0.740 55.596 56.287 0.082 0.000 0.826 45 K CB 1.499 34.046 32.500 0.078 0.000 1.359 45 K HN 0.316 nan 8.250 nan 0.000 0.434 46 M N 5.191 124.855 119.600 0.107 0.000 2.205 46 M HA 0.436 4.915 4.480 -0.001 0.000 0.344 46 M C -0.305 176.162 176.300 0.279 0.000 1.085 46 M CA -0.717 54.687 55.300 0.175 0.000 1.001 46 M CB 0.750 33.420 32.600 0.116 0.000 1.626 46 M HN 0.577 nan 8.290 nan 0.000 0.442 47 I N -0.325 120.407 120.570 0.269 0.000 2.608 47 I HA 0.956 5.125 4.170 -0.001 0.000 0.295 47 I C -0.045 176.009 176.117 -0.104 0.000 1.049 47 I CA -0.862 60.521 61.300 0.138 0.000 1.063 47 I CB 2.315 40.342 38.000 0.045 0.000 1.248 47 I HN 0.643 nan 8.210 nan 0.000 0.424 48 G N 2.902 111.398 108.800 -0.507 0.000 2.416 48 G HA2 0.685 4.644 3.960 -0.001 0.000 0.324 48 G HA3 0.685 4.644 3.960 -0.001 0.000 0.324 48 G C -0.463 174.109 174.900 -0.546 0.000 1.194 48 G CA -0.637 43.720 45.100 -1.238 0.000 0.922 48 G HN 1.045 nan 8.290 nan 0.000 0.467 49 G N 0.580 109.130 108.800 -0.417 0.000 3.016 49 G HA2 0.476 4.436 3.960 -0.001 0.000 0.270 49 G HA3 0.476 4.436 3.960 -0.001 0.000 0.270 49 G C 1.218 176.009 174.900 -0.181 0.000 1.352 49 G CA -0.371 44.597 45.100 -0.220 0.000 1.060 49 G HN 0.947 nan 8.290 nan 0.000 0.538 50 I N -2.406 118.098 120.570 -0.110 0.000 2.493 50 I HA 0.137 4.306 4.170 -0.001 0.000 0.254 50 I C 1.754 177.833 176.117 -0.063 0.000 1.160 50 I CA 1.438 62.692 61.300 -0.077 0.000 1.445 50 I CB -0.003 37.965 38.000 -0.052 0.000 1.086 50 I HN 0.376 nan 8.210 nan 0.000 0.433 51 G N 0.461 109.224 108.800 -0.062 0.000 3.337 51 G HA2 0.561 4.521 3.960 -0.001 0.000 0.246 51 G HA3 0.561 4.521 3.960 -0.001 0.000 0.246 51 G C 0.554 175.442 174.900 -0.021 0.000 1.131 51 G CA 0.282 45.362 45.100 -0.033 0.000 0.773 51 G HN 0.873 nan 8.290 nan 0.000 0.544 52 G N -0.577 108.186 108.800 -0.061 0.000 2.352 52 G HA2 0.073 4.033 3.960 -0.001 0.000 0.324 52 G HA3 0.073 4.033 3.960 -0.001 0.000 0.324 52 G C -0.999 173.832 174.900 -0.114 0.000 1.249 52 G CA -1.092 44.007 45.100 -0.001 0.000 1.053 52 G HN 0.204 nan 8.290 nan 0.000 0.492 53 F N 0.822 120.774 119.950 0.004 0.000 2.458 53 F HA 0.792 5.319 4.527 0.000 0.000 0.330 53 F C 1.073 176.876 175.800 0.005 0.000 1.082 53 F CA -0.359 57.644 58.000 0.005 0.000 0.995 53 F CB 1.770 40.774 39.000 0.007 0.000 1.170 53 F HN 0.631 nan 8.300 nan 0.000 0.478 54 I N -0.599 120.072 120.570 0.170 0.000 2.785 54 I HA 0.564 4.734 4.170 -0.001 0.000 0.302 54 I C -1.071 175.115 176.117 0.115 0.000 1.069 54 I CA -1.128 60.236 61.300 0.107 0.000 1.045 54 I CB 2.165 40.194 38.000 0.048 0.000 1.236 54 I HN 0.448 nan 8.210 nan 0.000 0.429 55 K N 4.210 124.658 120.400 0.079 0.000 2.201 55 K HA 0.630 4.950 4.320 -0.001 0.000 0.278 55 K C -0.769 175.855 176.600 0.039 0.000 1.027 55 K CA -0.561 55.765 56.287 0.066 0.000 0.909 55 K CB 1.420 33.952 32.500 0.053 0.000 1.062 55 K HN 0.671 nan 8.250 nan 0.000 0.465 56 V N 0.818 120.757 119.914 0.042 0.000 3.141 56 V HA 0.620 4.740 4.120 -0.001 0.000 0.312 56 V C -0.911 175.185 176.094 0.004 0.000 1.157 56 V CA -1.283 61.026 62.300 0.015 0.000 1.041 56 V CB 1.772 33.614 31.823 0.033 0.000 1.071 56 V HN 0.746 nan 8.190 nan 0.000 0.441 57 R N 1.467 121.931 120.500 -0.060 0.000 2.265 57 R HA 0.479 4.819 4.340 -0.001 0.000 0.319 57 R C -0.613 175.672 176.300 -0.024 0.000 1.006 57 R CA -0.405 55.615 56.100 -0.133 0.000 0.880 57 R CB 1.601 31.563 30.300 -0.563 0.000 1.077 57 R HN 0.881 nan 8.270 nan 0.000 0.454 58 Q N 3.518 123.323 119.800 0.007 0.000 2.340 58 Q HA 0.209 4.549 4.340 -0.001 0.000 0.259 58 Q C -1.474 174.490 176.000 -0.060 0.000 0.964 58 Q CA -0.484 55.339 55.803 0.034 0.000 0.900 58 Q CB 0.737 29.511 28.738 0.059 0.000 1.228 58 Q HN 0.513 nan 8.270 nan 0.000 0.449 59 Y N 2.322 122.693 120.300 0.119 0.000 2.352 59 Y HA 0.343 4.893 4.550 -0.001 0.000 0.339 59 Y C -0.167 175.778 175.900 0.076 0.000 0.992 59 Y CA -0.782 57.388 58.100 0.115 0.000 1.100 59 Y CB 1.501 40.013 38.460 0.087 0.000 1.192 59 Y HN 0.583 nan 8.280 nan 0.000 0.458 60 D N 1.805 122.325 120.400 0.201 0.000 2.326 60 D HA 0.212 4.851 4.640 -0.001 0.000 0.251 60 D C -0.394 175.975 176.300 0.115 0.000 1.023 60 D CA -0.431 53.644 54.000 0.125 0.000 0.966 60 D CB 1.326 42.175 40.800 0.083 0.000 1.156 60 D HN 0.580 nan 8.370 nan 0.000 0.494 61 Q N -0.150 119.698 119.800 0.080 0.000 2.463 61 Q HA -0.160 4.179 4.340 -0.001 0.000 0.299 61 Q C -0.621 175.415 176.000 0.061 0.000 1.353 61 Q CA 0.375 56.215 55.803 0.062 0.000 0.828 61 Q CB -0.803 27.968 28.738 0.056 0.000 1.157 61 Q HN 0.348 nan 8.270 nan 0.000 0.436 62 I N 1.196 121.802 120.570 0.060 0.000 2.331 62 I HA 0.333 4.502 4.170 -0.001 0.000 0.292 62 I C 0.877 177.009 176.117 0.025 0.000 0.998 62 I CA -0.552 60.771 61.300 0.039 0.000 1.267 62 I CB 1.026 39.047 38.000 0.034 0.000 1.386 62 I HN 0.163 nan 8.210 nan 0.000 0.476 63 I N 6.825 127.404 120.570 0.015 0.000 2.474 63 I HA 0.348 4.518 4.170 -0.001 0.000 0.287 63 I C 0.170 176.291 176.117 0.007 0.000 1.048 63 I CA -0.075 61.233 61.300 0.013 0.000 1.383 63 I CB 0.856 38.863 38.000 0.011 0.000 1.412 63 I HN 0.317 nan 8.210 nan 0.000 0.531 64 I N 5.150 125.727 120.570 0.013 0.000 2.865 64 I HA 0.353 4.523 4.170 -0.001 0.000 0.302 64 I C -0.560 175.569 176.117 0.020 0.000 1.140 64 I CA -0.689 60.618 61.300 0.011 0.000 1.021 64 I CB 2.507 40.514 38.000 0.012 0.000 1.233 64 I HN 0.580 nan 8.210 nan 0.000 0.427 65 E N 5.332 125.543 120.200 0.019 0.000 2.145 65 E HA 0.564 4.913 4.350 -0.001 0.000 0.270 65 E C -1.497 175.127 176.600 0.040 0.000 0.906 65 E CA -0.581 55.838 56.400 0.032 0.000 0.761 65 E CB 1.722 31.434 29.700 0.020 0.000 1.116 65 E HN 0.444 nan 8.360 nan 0.000 0.408 66 I N 3.795 124.404 120.570 0.065 0.000 2.382 66 I HA 0.301 4.470 4.170 -0.001 0.000 0.285 66 I C 0.393 176.566 176.117 0.094 0.000 1.007 66 I CA -0.458 60.876 61.300 0.056 0.000 1.142 66 I CB 1.647 39.668 38.000 0.034 0.000 1.289 66 I HN 0.793 nan 8.210 nan 0.000 0.453 67 A N 4.902 127.766 122.820 0.073 0.000 2.665 67 A HA -0.114 4.206 4.320 -0.001 0.000 0.301 67 A C 1.505 179.191 177.584 0.170 0.000 1.509 67 A CA 1.088 53.184 52.037 0.097 0.000 0.789 67 A CB -1.763 17.286 19.000 0.081 0.000 1.024 67 A HN 1.759 nan 8.150 nan 0.000 0.460 68 G N -2.587 106.277 108.800 0.107 0.000 2.195 68 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.246 68 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.246 68 G C -0.114 174.769 174.900 -0.028 0.000 0.984 68 G CA 0.801 45.920 45.100 0.032 0.000 0.633 68 G HN 1.648 nan 8.290 nan 0.000 0.525 69 H N 0.953 120.024 119.070 0.001 0.000 2.476 69 H HA 0.594 5.150 4.556 -0.000 0.000 0.328 69 H C 0.331 175.661 175.328 0.002 0.000 1.073 69 H CA -0.365 55.684 56.048 0.002 0.000 1.229 69 H CB 1.078 30.841 29.762 0.002 0.000 1.432 69 H HN 0.187 nan 8.280 nan 0.000 0.477 70 K N 1.988 122.437 120.400 0.082 0.000 2.144 70 K HA 0.770 5.090 4.320 -0.001 0.000 0.270 70 K C -0.543 176.091 176.600 0.057 0.000 1.005 70 K CA -0.660 55.658 56.287 0.051 0.000 0.932 70 K CB 1.607 34.120 32.500 0.021 0.000 1.021 70 K HN 0.668 nan 8.250 nan 0.000 0.462 71 A N 2.458 125.304 122.820 0.042 0.000 2.599 71 A HA 0.690 5.010 4.320 -0.001 0.000 0.290 71 A C -1.745 175.856 177.584 0.028 0.000 1.101 71 A CA -0.754 51.304 52.037 0.036 0.000 0.674 71 A CB 1.257 20.279 19.000 0.036 0.000 1.277 71 A HN 0.733 nan 8.150 nan 0.000 0.419 72 I N -0.219 120.367 120.570 0.027 0.000 2.647 72 I HA 0.773 4.942 4.170 -0.001 0.000 0.295 72 I C 0.072 176.207 176.117 0.030 0.000 1.078 72 I CA 0.295 61.611 61.300 0.027 0.000 1.048 72 I CB 2.197 40.212 38.000 0.026 0.000 1.239 72 I HN 1.402 nan 8.210 nan 0.000 0.421 73 G N 3.398 112.219 108.800 0.036 0.000 2.341 73 G HA2 0.241 4.200 3.960 -0.001 0.000 0.299 73 G HA3 0.241 4.200 3.960 -0.001 0.000 0.299 73 G C -1.395 173.538 174.900 0.054 0.000 1.274 73 G CA -0.586 44.538 45.100 0.040 0.000 0.853 73 G HN 0.463 nan 8.290 nan 0.000 0.493 74 T N 0.267 114.855 114.554 0.057 0.000 2.869 74 T HA 0.523 4.873 4.350 -0.001 0.000 0.295 74 T C -0.175 174.573 174.700 0.079 0.000 0.987 74 T CA 0.046 62.193 62.100 0.078 0.000 1.109 74 T CB 1.225 70.134 68.868 0.068 0.000 0.932 74 T HN 0.606 nan 8.240 nan 0.000 0.518 75 V N 5.143 125.123 119.914 0.111 0.000 2.531 75 V HA 0.442 4.562 4.120 -0.001 0.000 0.301 75 V C -0.226 175.960 176.094 0.153 0.000 1.034 75 V CA -0.907 61.453 62.300 0.099 0.000 0.865 75 V CB 1.649 33.510 31.823 0.065 0.000 0.995 75 V HN 0.706 nan 8.190 nan 0.000 0.424 76 L N 4.809 126.096 121.223 0.106 0.000 2.325 76 L HA 0.730 5.070 4.340 -0.001 0.000 0.279 76 L C -0.651 176.272 176.870 0.088 0.000 1.054 76 L CA -0.796 54.108 54.840 0.108 0.000 0.804 76 L CB 1.777 43.876 42.059 0.068 0.000 1.200 76 L HN 0.332 nan 8.230 nan 0.000 0.436 77 V N 1.719 121.689 119.914 0.094 0.000 2.531 77 V HA 0.932 5.051 4.120 -0.001 0.000 0.301 77 V C 0.274 176.369 176.094 0.002 0.000 1.034 77 V CA -0.206 62.121 62.300 0.045 0.000 0.865 77 V CB 1.377 33.237 31.823 0.061 0.000 0.995 77 V HN 1.029 nan 8.190 nan 0.000 0.424 78 G N 5.125 113.918 108.800 -0.011 0.000 2.341 78 G HA2 0.437 4.397 3.960 -0.001 0.000 0.299 78 G HA3 0.437 4.397 3.960 -0.001 0.000 0.299 78 G C -3.160 171.732 174.900 -0.014 0.000 1.274 78 G CA -0.455 44.634 45.100 -0.019 0.000 0.853 78 G HN 0.394 nan 8.290 nan 0.000 0.493 79 P HA 0.213 nan 4.420 nan 0.000 0.220 79 P C 0.042 177.339 177.300 -0.005 0.000 1.806 79 P CA 0.260 63.355 63.100 -0.008 0.000 0.976 79 P CB 0.074 31.771 31.700 -0.004 0.000 1.952 80 T N 2.310 116.859 114.554 -0.008 0.000 2.856 80 T HA 0.290 4.639 4.350 -0.001 0.000 0.292 80 T C -0.948 173.746 174.700 -0.010 0.000 0.980 80 T CA -1.770 60.325 62.100 -0.009 0.000 1.091 80 T CB 0.584 69.447 68.868 -0.009 0.000 0.936 80 T HN 0.107 nan 8.240 nan 0.000 0.503 81 P HA 0.269 nan 4.420 nan 0.000 0.237 81 P C -0.304 176.990 177.300 -0.011 0.000 1.178 81 P CA 0.120 63.213 63.100 -0.011 0.000 0.766 81 P CB 0.187 31.880 31.700 -0.012 0.000 0.876 82 A N -0.149 122.664 122.820 -0.012 0.000 2.547 82 A HA 0.479 4.799 4.320 -0.001 0.000 0.297 82 A C -0.827 176.750 177.584 -0.011 0.000 1.056 82 A CA -0.732 51.298 52.037 -0.011 0.000 0.688 82 A CB 0.841 19.834 19.000 -0.012 0.000 1.282 82 A HN -0.159 nan 8.150 nan 0.000 0.400 83 N N 1.008 119.702 118.700 -0.010 0.000 2.475 83 N HA 0.410 5.149 4.740 -0.001 0.000 0.267 83 N C -0.898 174.607 175.510 -0.008 0.000 1.169 83 N CA 0.526 53.570 53.050 -0.009 0.000 0.947 83 N CB 0.599 39.080 38.487 -0.009 0.000 1.061 83 N HN 0.549 nan 8.380 nan 0.000 0.466 84 I N 3.188 123.753 120.570 -0.008 0.000 2.447 84 I HA 0.282 4.452 4.170 -0.001 0.000 0.287 84 I C -0.342 175.772 176.117 -0.005 0.000 1.023 84 I CA -0.722 60.573 61.300 -0.008 0.000 1.083 84 I CB 1.762 39.755 38.000 -0.011 0.000 1.245 84 I HN 0.158 nan 8.210 nan 0.000 0.434 85 I N 5.585 126.152 120.570 -0.006 0.000 2.297 85 I HA 0.362 4.532 4.170 -0.001 0.000 0.291 85 I C 0.888 177.001 176.117 -0.007 0.000 1.033 85 I CA 0.082 61.380 61.300 -0.004 0.000 1.253 85 I CB 0.406 38.403 38.000 -0.006 0.000 1.396 85 I HN 0.624 nan 8.210 nan 0.000 0.476 86 G N 5.798 114.596 108.800 -0.003 0.000 2.557 86 G HA2 0.385 4.345 3.960 -0.001 0.000 0.302 86 G HA3 0.385 4.345 3.960 -0.001 0.000 0.302 86 G C 0.868 175.766 174.900 -0.002 0.000 1.311 86 G CA -0.534 44.564 45.100 -0.004 0.000 1.030 86 G HN 0.555 nan 8.290 nan 0.000 0.509 87 R N 0.125 120.624 120.500 -0.002 0.000 2.152 87 R HA -0.120 4.220 4.340 -0.001 0.000 0.232 87 R C 2.353 178.655 176.300 0.003 0.000 1.117 87 R CA 1.340 57.439 56.100 -0.002 0.000 0.981 87 R CB -0.153 30.146 30.300 -0.001 0.000 0.870 87 R HN 0.697 nan 8.270 nan 0.000 0.451 88 N N 1.154 119.859 118.700 0.008 0.000 2.272 88 N HA -0.188 4.552 4.740 -0.001 0.000 0.185 88 N C 1.476 176.993 175.510 0.012 0.000 1.014 88 N CA 1.403 54.461 53.050 0.012 0.000 0.870 88 N CB -0.152 38.346 38.487 0.019 0.000 0.975 88 N HN 0.303 nan 8.380 nan 0.000 0.433 89 L N -0.310 120.919 121.223 0.009 0.000 2.537 89 L HA 0.239 4.579 4.340 -0.001 0.000 0.224 89 L C 2.360 179.229 176.870 -0.001 0.000 1.065 89 L CA -0.050 54.795 54.840 0.009 0.000 0.860 89 L CB -0.045 42.021 42.059 0.012 0.000 1.086 89 L HN -0.026 nan 8.230 nan 0.000 0.482 90 L N 0.194 121.413 121.223 -0.008 0.000 2.079 90 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 90 L C 2.816 179.674 176.870 -0.020 0.000 1.081 90 L CA 1.995 56.823 54.840 -0.020 0.000 0.752 90 L CB -0.997 41.050 42.059 -0.020 0.000 0.896 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.448 111.100 114.554 -0.009 0.000 2.759 91 T HA -0.221 4.128 4.350 -0.001 0.000 0.269 91 T C 1.821 176.519 174.700 -0.004 0.000 1.042 91 T CA 0.924 63.020 62.100 -0.007 0.000 1.140 91 T CB -0.247 68.621 68.868 -0.000 0.000 0.864 91 T HN 0.254 nan 8.240 nan 0.000 0.455 92 Q N 1.365 121.167 119.800 0.003 0.000 2.230 92 Q HA 0.139 4.479 4.340 -0.001 0.000 0.202 92 Q C 2.445 178.457 176.000 0.019 0.000 0.963 92 Q CA 1.062 56.873 55.803 0.014 0.000 0.866 92 Q CB -0.484 28.266 28.738 0.020 0.000 0.931 92 Q HN 0.912 nan 8.270 nan 0.000 0.452 93 I N -3.991 116.577 120.570 -0.004 0.000 3.793 93 I HA 0.354 4.524 4.170 -0.001 0.000 0.315 93 I C 0.848 176.921 176.117 -0.074 0.000 1.275 93 I CA 0.634 61.916 61.300 -0.030 0.000 1.214 93 I CB -0.109 37.835 38.000 -0.094 0.000 1.018 93 I HN 0.127 nan 8.210 nan 0.000 0.439 94 G N 1.664 110.441 108.800 -0.039 0.000 2.137 94 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.237 94 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.237 94 G C 0.351 175.217 174.900 -0.057 0.000 1.002 94 G CA -0.003 45.075 45.100 -0.037 0.000 0.702 94 G HN 0.938 nan 8.290 nan 0.000 0.515 95 A N 0.274 123.054 122.820 -0.066 0.000 2.440 95 A HA 0.783 5.102 4.320 -0.001 0.000 0.251 95 A C 0.800 178.362 177.584 -0.037 0.000 1.089 95 A CA 1.161 53.161 52.037 -0.062 0.000 0.779 95 A CB 0.439 19.401 19.000 -0.062 0.000 1.022 95 A HN 1.870 nan 8.150 nan 0.000 0.492 96 T N -0.036 114.499 114.554 -0.031 0.000 2.906 96 T HA 0.585 4.934 4.350 -0.001 0.000 0.295 96 T C -0.818 173.877 174.700 -0.008 0.000 1.061 96 T CA -0.730 61.359 62.100 -0.019 0.000 1.000 96 T CB 1.119 69.972 68.868 -0.024 0.000 1.103 96 T HN 0.564 nan 8.240 nan 0.000 0.486 97 L N 2.287 123.518 121.223 0.012 0.000 2.275 97 L HA 0.634 4.974 4.340 -0.001 0.000 0.288 97 L C -0.961 175.947 176.870 0.063 0.000 1.046 97 L CA -0.252 54.621 54.840 0.054 0.000 0.805 97 L CB 0.629 42.743 42.059 0.092 0.000 1.193 97 L HN 0.824 nan 8.230 nan 0.000 0.426 98 N N 4.959 123.712 118.700 0.087 0.000 2.296 98 N HA 0.776 5.515 4.740 -0.001 0.000 0.294 98 N C -1.287 174.319 175.510 0.160 0.000 1.033 98 N CA -0.385 52.680 53.050 0.025 0.000 0.839 98 N CB 1.611 40.093 38.487 -0.009 0.000 1.395 98 N HN 0.439 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.929 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574