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 3kdd_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.123 63.100 0.038 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 Q N 1.100 120.915 119.800 0.024 0.000 2.333 2 Q HA 0.670 5.009 4.340 -0.001 0.000 0.265 2 Q C -1.239 174.773 176.000 0.020 0.000 0.989 2 Q CA -0.524 55.290 55.803 0.018 0.000 0.842 2 Q CB 0.824 29.576 28.738 0.023 0.000 1.262 2 Q HN 0.389 nan 8.270 nan 0.000 0.451 3 I N 4.274 124.848 120.570 0.007 0.000 2.355 3 I HA 0.245 4.415 4.170 -0.001 0.000 0.288 3 I C 0.506 176.610 176.117 -0.022 0.000 0.999 3 I CA -0.645 60.657 61.300 0.004 0.000 1.163 3 I CB 1.677 39.676 38.000 -0.002 0.000 1.316 3 I HN 0.700 nan 8.210 nan 0.000 0.454 4 T N 3.665 118.211 114.554 -0.012 0.000 2.788 4 T HA 0.433 4.783 4.350 -0.001 0.000 0.287 4 T C 0.441 175.044 174.700 -0.162 0.000 1.007 4 T CA -0.501 61.536 62.100 -0.104 0.000 1.005 4 T CB 1.222 70.084 68.868 -0.010 0.000 1.012 4 T HN 0.478 nan 8.240 nan 0.000 0.530 5 L N -0.186 120.813 121.223 -0.374 0.000 3.066 5 L HA 0.332 4.672 4.340 -0.001 0.000 0.265 5 L C 1.136 177.856 176.870 -0.250 0.000 1.232 5 L CA -0.600 54.075 54.840 -0.274 0.000 1.031 5 L CB -0.197 41.705 42.059 -0.263 0.000 1.379 5 L HN 0.777 nan 8.230 nan 0.000 0.563 6 W N 1.717 123.012 121.300 -0.008 0.000 2.363 6 W HA -0.130 4.530 4.660 -0.001 0.000 0.296 6 W C 1.387 177.901 176.519 -0.009 0.000 1.212 6 W CA 0.520 57.860 57.345 -0.009 0.000 1.260 6 W CB 0.042 29.498 29.460 -0.006 0.000 1.131 6 W HN 0.130 nan 8.180 nan 0.000 0.530 7 K N -0.193 120.318 120.400 0.186 0.000 2.346 7 K HA 0.570 4.890 4.320 -0.001 0.000 0.238 7 K C -0.398 176.229 176.600 0.045 0.000 1.039 7 K CA -1.077 55.269 56.287 0.100 0.000 0.861 7 K CB 0.797 33.352 32.500 0.092 0.000 1.278 7 K HN -0.292 nan 8.250 nan 0.000 0.460 8 R N 1.446 121.963 120.500 0.028 0.000 2.502 8 R HA 0.057 4.397 4.340 -0.001 0.000 0.292 8 R C -1.904 174.400 176.300 0.008 0.000 0.998 8 R CA -1.089 55.017 56.100 0.009 0.000 1.056 8 R CB -0.078 30.226 30.300 0.006 0.000 0.939 8 R HN 0.469 nan 8.270 nan 0.000 0.411 9 P HA 0.040 nan 4.420 nan 0.000 0.244 9 P C -0.777 176.523 177.300 -0.000 0.000 1.769 9 P CA 0.218 63.317 63.100 -0.003 0.000 1.102 9 P CB 0.161 31.851 31.700 -0.017 0.000 1.937 10 L N 3.262 124.488 121.223 0.006 0.000 2.312 10 L HA 0.498 4.838 4.340 -0.001 0.000 0.281 10 L C 0.885 177.761 176.870 0.009 0.000 1.070 10 L CA -0.845 53.998 54.840 0.006 0.000 0.805 10 L CB 1.573 43.636 42.059 0.007 0.000 1.174 10 L HN 0.126 nan 8.230 nan 0.000 0.434 11 V N -0.745 119.174 119.914 0.007 0.000 3.102 11 V HA 0.613 4.733 4.120 -0.001 0.000 0.312 11 V C -0.174 175.925 176.094 0.010 0.000 1.135 11 V CA -0.627 61.680 62.300 0.011 0.000 1.022 11 V CB 1.947 33.778 31.823 0.014 0.000 1.056 11 V HN 0.644 nan 8.190 nan 0.000 0.436 12 T N 4.276 118.837 114.554 0.012 0.000 2.744 12 T HA 0.675 5.025 4.350 -0.001 0.000 0.291 12 T C -0.025 174.681 174.700 0.011 0.000 0.957 12 T CA 0.033 62.138 62.100 0.009 0.000 1.002 12 T CB 0.416 69.289 68.868 0.008 0.000 0.919 12 T HN 0.907 nan 8.240 nan 0.000 0.468 13 I N 0.033 120.607 120.570 0.006 0.000 2.648 13 I HA 0.726 4.896 4.170 -0.001 0.000 0.304 13 I C -0.349 175.769 176.117 0.002 0.000 1.009 13 I CA -1.214 60.090 61.300 0.007 0.000 1.114 13 I CB 1.741 39.744 38.000 0.004 0.000 1.293 13 I HN 0.308 nan 8.210 nan 0.000 0.449 14 K N 5.599 126.001 120.400 0.002 0.000 2.265 14 K HA 0.704 5.023 4.320 -0.001 0.000 0.267 14 K C -1.516 175.079 176.600 -0.008 0.000 0.994 14 K CA -0.682 55.603 56.287 -0.004 0.000 0.860 14 K CB 1.609 34.108 32.500 -0.002 0.000 1.099 14 K HN 0.814 nan 8.250 nan 0.000 0.448 15 I N 2.653 123.212 120.570 -0.018 0.000 2.644 15 I HA 0.320 4.489 4.170 -0.001 0.000 0.291 15 I C 0.246 176.339 176.117 -0.041 0.000 1.180 15 I CA -0.026 61.258 61.300 -0.028 0.000 1.040 15 I CB 1.748 39.729 38.000 -0.032 0.000 1.255 15 I HN 0.852 nan 8.210 nan 0.000 0.422 16 G N 4.679 113.451 108.800 -0.048 0.000 2.321 16 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.287 16 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.287 16 G C 1.054 175.929 174.900 -0.042 0.000 1.018 16 G CA 0.647 45.712 45.100 -0.058 0.000 0.855 16 G HN 2.142 nan 8.290 nan 0.000 0.507 17 G N -2.249 106.533 108.800 -0.029 0.000 2.179 17 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.260 17 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.260 17 G C 0.181 175.069 174.900 -0.021 0.000 0.977 17 G CA 1.083 46.170 45.100 -0.022 0.000 0.641 17 G HN 1.145 nan 8.290 nan 0.000 0.533 18 Q N -0.635 119.150 119.800 -0.025 0.000 2.306 18 Q HA 0.728 5.067 4.340 -0.001 0.000 0.265 18 Q C 0.001 175.991 176.000 -0.018 0.000 1.022 18 Q CA -0.839 54.950 55.803 -0.023 0.000 0.853 18 Q CB 1.969 30.689 28.738 -0.030 0.000 1.327 18 Q HN 0.293 nan 8.270 nan 0.000 0.449 19 L N 2.174 123.389 121.223 -0.014 0.000 2.292 19 L HA 0.499 4.839 4.340 -0.001 0.000 0.284 19 L C -0.241 176.623 176.870 -0.011 0.000 1.065 19 L CA -0.220 54.614 54.840 -0.010 0.000 0.806 19 L CB 0.707 42.762 42.059 -0.007 0.000 1.175 19 L HN 0.411 nan 8.230 nan 0.000 0.431 20 K N 2.518 122.912 120.400 -0.010 0.000 2.477 20 K HA 0.408 4.728 4.320 -0.001 0.000 0.255 20 K C -1.194 175.403 176.600 -0.005 0.000 0.952 20 K CA -1.021 55.260 56.287 -0.010 0.000 0.826 20 K CB 2.649 35.140 32.500 -0.014 0.000 1.331 20 K HN 0.375 nan 8.250 nan 0.000 0.437 21 E N 1.085 121.282 120.200 -0.005 0.000 2.283 21 E HA 0.481 4.831 4.350 -0.001 0.000 0.278 21 E C -0.877 175.721 176.600 -0.003 0.000 1.027 21 E CA -0.281 56.117 56.400 -0.002 0.000 0.843 21 E CB 1.785 31.484 29.700 -0.001 0.000 1.062 21 E HN 0.665 nan 8.360 nan 0.000 0.401 22 A N 2.766 125.585 122.820 -0.002 0.000 2.556 22 A HA 0.560 4.880 4.320 -0.001 0.000 0.294 22 A C -1.413 176.169 177.584 -0.003 0.000 1.091 22 A CA -0.736 51.299 52.037 -0.003 0.000 0.704 22 A CB 1.223 20.221 19.000 -0.004 0.000 1.300 22 A HN 0.454 nan 8.150 nan 0.000 0.406 23 L N 1.445 122.664 121.223 -0.006 0.000 2.275 23 L HA 0.543 4.883 4.340 -0.001 0.000 0.288 23 L C -0.734 176.130 176.870 -0.010 0.000 1.046 23 L CA -0.322 54.513 54.840 -0.008 0.000 0.805 23 L CB 0.820 42.872 42.059 -0.010 0.000 1.193 23 L HN 0.601 nan 8.230 nan 0.000 0.426 24 L N 5.112 126.328 121.223 -0.012 0.000 2.407 24 L HA 0.236 4.575 4.340 -0.001 0.000 0.282 24 L C -0.453 176.405 176.870 -0.020 0.000 1.110 24 L CA 0.069 54.900 54.840 -0.016 0.000 0.863 24 L CB 0.028 42.077 42.059 -0.017 0.000 1.207 24 L HN 0.588 nan 8.230 nan 0.000 0.454 25 D N 2.037 122.426 120.400 -0.019 0.000 2.446 25 D HA 0.105 4.744 4.640 -0.001 0.000 0.251 25 D C 1.185 177.472 176.300 -0.021 0.000 1.137 25 D CA -0.402 53.586 54.000 -0.022 0.000 0.890 25 D CB 1.450 42.237 40.800 -0.020 0.000 1.071 25 D HN 0.550 nan 8.370 nan 0.000 0.528 26 T N -0.245 114.295 114.554 -0.023 0.000 3.035 26 T HA 0.024 4.374 4.350 -0.001 0.000 0.268 26 T C 1.719 176.408 174.700 -0.019 0.000 1.109 26 T CA 0.692 62.781 62.100 -0.019 0.000 1.119 26 T CB 0.063 68.920 68.868 -0.019 0.000 0.900 26 T HN 0.297 nan 8.240 nan 0.000 0.503 27 G N 0.703 109.489 108.800 -0.025 0.000 2.920 27 G HA2 0.471 4.431 3.960 -0.001 0.000 0.208 27 G HA3 0.471 4.431 3.960 -0.001 0.000 0.208 27 G C 0.470 175.354 174.900 -0.026 0.000 1.159 27 G CA 0.036 45.120 45.100 -0.027 0.000 0.784 27 G HN 0.811 nan 8.290 nan 0.000 0.535 28 A N 0.502 123.309 122.820 -0.022 0.000 2.249 28 A HA 0.524 4.844 4.320 -0.001 0.000 0.314 28 A C 0.670 178.248 177.584 -0.010 0.000 1.290 28 A CA -0.472 51.554 52.037 -0.019 0.000 0.893 28 A CB 0.800 19.790 19.000 -0.017 0.000 1.165 28 A HN 0.036 nan 8.150 nan 0.000 0.530 29 D N 0.993 121.389 120.400 -0.007 0.000 2.144 29 D HA -0.058 4.582 4.640 -0.001 0.000 0.199 29 D C 0.057 176.361 176.300 0.007 0.000 0.984 29 D CA 1.677 55.678 54.000 0.002 0.000 0.834 29 D CB 0.237 41.041 40.800 0.007 0.000 0.955 29 D HN 0.628 nan 8.370 nan 0.000 0.465 30 D N -1.057 119.348 120.400 0.009 0.000 2.450 30 D HA 0.277 4.917 4.640 -0.001 0.000 0.238 30 D C -0.393 175.915 176.300 0.013 0.000 1.020 30 D CA -0.407 53.603 54.000 0.017 0.000 1.010 30 D CB 1.316 42.132 40.800 0.027 0.000 1.342 30 D HN -0.282 nan 8.370 nan 0.000 0.530 31 T N 0.430 114.996 114.554 0.020 0.000 2.767 31 T HA 0.428 4.778 4.350 -0.001 0.000 0.288 31 T C -0.449 174.264 174.700 0.022 0.000 0.963 31 T CA -0.456 61.654 62.100 0.017 0.000 1.019 31 T CB 1.045 69.924 68.868 0.018 0.000 0.923 31 T HN 0.093 nan 8.240 nan 0.000 0.468 32 V N 5.990 125.912 119.914 0.013 0.000 2.531 32 V HA 0.611 4.730 4.120 -0.001 0.000 0.301 32 V C -1.385 174.711 176.094 0.004 0.000 1.034 32 V CA -0.879 61.429 62.300 0.014 0.000 0.865 32 V CB 1.200 33.029 31.823 0.011 0.000 0.995 32 V HN 0.702 nan 8.190 nan 0.000 0.424 33 I N 5.634 126.205 120.570 0.002 0.000 2.569 33 I HA 0.434 4.604 4.170 -0.001 0.000 0.296 33 I C 0.488 176.596 176.117 -0.015 0.000 1.028 33 I CA -0.589 60.704 61.300 -0.010 0.000 1.082 33 I CB 1.967 39.955 38.000 -0.020 0.000 1.264 33 I HN 0.867 nan 8.210 nan 0.000 0.429 34 E N 5.082 125.271 120.200 -0.019 0.000 2.485 34 E HA -0.044 4.306 4.350 -0.001 0.000 0.266 34 E C -0.529 176.051 176.600 -0.033 0.000 1.137 34 E CA -0.388 55.999 56.400 -0.022 0.000 1.010 34 E CB 0.533 30.221 29.700 -0.021 0.000 0.986 34 E HN 0.330 nan 8.360 nan 0.000 0.460 35 E N 1.434 121.613 120.200 -0.035 0.000 2.652 35 E HA -0.028 4.321 4.350 -0.001 0.000 0.255 35 E C 0.144 176.711 176.600 -0.055 0.000 0.952 35 E CA 0.940 57.312 56.400 -0.047 0.000 0.947 35 E CB 0.032 29.706 29.700 -0.044 0.000 0.912 35 E HN 0.514 nan 8.360 nan 0.000 0.489 36 M N -0.685 118.869 119.600 -0.077 0.000 2.732 36 M HA 0.391 4.871 4.480 -0.001 0.000 0.272 36 M C -0.952 175.269 176.300 -0.131 0.000 1.203 36 M CA -0.853 54.393 55.300 -0.090 0.000 0.841 36 M CB 1.710 34.255 32.600 -0.091 0.000 1.685 36 M HN -0.029 nan 8.290 nan 0.000 0.492 37 S N 1.459 117.083 115.700 -0.126 0.000 2.525 37 S HA 0.819 5.289 4.470 -0.001 0.000 0.278 37 S C -0.798 173.659 174.600 -0.238 0.000 1.234 37 S CA -0.674 57.436 58.200 -0.151 0.000 1.058 37 S CB 0.670 63.822 63.200 -0.080 0.000 0.983 37 S HN 0.500 nan 8.310 nan 0.000 0.495 38 L N 4.046 125.036 121.223 -0.388 0.000 2.409 38 L HA 0.555 4.895 4.340 -0.001 0.000 0.262 38 L C -2.196 174.530 176.870 -0.239 0.000 0.992 38 L CA -2.109 52.449 54.840 -0.471 0.000 0.817 38 L CB 2.274 43.746 42.059 -0.978 0.000 1.350 38 L HN 0.437 nan 8.230 nan 0.000 0.411 39 P HA 0.466 nan 4.420 nan 0.000 0.277 39 P C -0.008 177.400 177.300 0.180 0.000 1.240 39 P CA 0.234 63.367 63.100 0.055 0.000 0.798 39 P CB 1.486 33.205 31.700 0.031 0.000 0.979 40 G N 1.213 110.141 108.800 0.213 0.000 2.582 40 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.222 40 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.222 40 G C -0.722 174.347 174.900 0.281 0.000 1.311 40 G CA -0.871 44.360 45.100 0.219 0.000 0.915 40 G HN 0.691 nan 8.290 nan 0.000 0.528 41 R N -0.103 120.498 120.500 0.167 0.000 2.615 41 R HA 0.536 4.876 4.340 -0.001 0.000 0.270 41 R C 0.173 176.502 176.300 0.049 0.000 1.081 41 R CA 0.605 56.732 56.100 0.045 0.000 1.154 41 R CB 0.652 30.931 30.300 -0.036 0.000 1.063 41 R HN 0.795 nan 8.270 nan 0.000 0.519 42 W N 0.518 121.674 121.300 -0.240 0.000 3.213 42 W HA 0.447 5.108 4.660 0.001 0.000 0.318 42 W C -1.630 174.733 176.519 -0.259 0.000 1.248 42 W CA -1.090 55.975 57.345 -0.466 0.000 1.187 42 W CB 0.776 29.608 29.460 -1.046 0.000 1.403 42 W HN 0.521 nan 8.180 nan 0.000 0.556 43 K N 1.786 122.206 120.400 0.033 0.000 2.426 43 K HA 0.627 4.947 4.320 -0.001 0.000 0.251 43 K C -2.819 173.915 176.600 0.224 0.000 0.941 43 K CA -1.870 54.407 56.287 -0.016 0.000 0.808 43 K CB 2.762 35.222 32.500 -0.066 0.000 1.265 43 K HN 0.013 nan 8.250 nan 0.000 0.432 44 P HA 0.110 nan 4.420 nan 0.000 0.272 44 P C -1.277 176.092 177.300 0.114 0.000 1.223 44 P CA -0.229 63.008 63.100 0.229 0.000 0.784 44 P CB 0.913 32.733 31.700 0.201 0.000 0.923 45 K N 1.703 122.163 120.400 0.100 0.000 2.546 45 K HA 0.484 4.804 4.320 -0.001 0.000 0.264 45 K C -1.093 175.559 176.600 0.088 0.000 0.937 45 K CA -0.712 55.623 56.287 0.080 0.000 0.833 45 K CB 1.541 34.088 32.500 0.077 0.000 1.378 45 K HN 0.323 nan 8.250 nan 0.000 0.432 46 M N 5.342 125.003 119.600 0.100 0.000 2.205 46 M HA 0.425 4.904 4.480 -0.001 0.000 0.344 46 M C -0.307 176.154 176.300 0.268 0.000 1.085 46 M CA -0.732 54.668 55.300 0.167 0.000 1.001 46 M CB 0.875 33.534 32.600 0.099 0.000 1.626 46 M HN 0.580 nan 8.290 nan 0.000 0.442 47 I N -0.295 120.435 120.570 0.266 0.000 2.509 47 I HA 0.912 5.082 4.170 -0.001 0.000 0.293 47 I C -0.003 176.087 176.117 -0.046 0.000 1.020 47 I CA -0.816 60.578 61.300 0.157 0.000 1.088 47 I CB 2.159 40.191 38.000 0.054 0.000 1.267 47 I HN 0.649 nan 8.210 nan 0.000 0.430 48 G N 3.154 111.693 108.800 -0.436 0.000 2.372 48 G HA2 0.687 4.646 3.960 -0.001 0.000 0.323 48 G HA3 0.687 4.646 3.960 -0.001 0.000 0.323 48 G C -0.392 174.211 174.900 -0.495 0.000 1.152 48 G CA -0.523 43.922 45.100 -1.091 0.000 0.906 48 G HN 1.054 nan 8.290 nan 0.000 0.460 49 G N 0.383 108.949 108.800 -0.390 0.000 3.251 49 G HA2 0.425 4.385 3.960 -0.001 0.000 0.248 49 G HA3 0.425 4.385 3.960 -0.001 0.000 0.248 49 G C 0.887 175.683 174.900 -0.173 0.000 1.320 49 G CA -0.620 44.354 45.100 -0.210 0.000 0.982 49 G HN 0.404 nan 8.290 nan 0.000 0.575 50 I N 0.864 121.369 120.570 -0.108 0.000 2.335 50 I HA -0.093 4.077 4.170 -0.001 0.000 0.251 50 I C 2.476 178.552 176.117 -0.068 0.000 1.129 50 I CA 1.926 63.180 61.300 -0.077 0.000 1.402 50 I CB -0.633 37.335 38.000 -0.053 0.000 1.069 50 I HN 0.537 nan 8.210 nan 0.000 0.424 51 G N -0.554 108.205 108.800 -0.069 0.000 3.088 51 G HA2 0.430 4.390 3.960 -0.001 0.000 0.217 51 G HA3 0.430 4.390 3.960 -0.001 0.000 0.217 51 G C 0.799 175.679 174.900 -0.033 0.000 1.159 51 G CA 0.565 45.641 45.100 -0.040 0.000 0.760 51 G HN 0.606 nan 8.290 nan 0.000 0.550 52 G N -0.534 108.212 108.800 -0.089 0.000 2.378 52 G HA2 0.019 3.979 3.960 -0.001 0.000 0.198 52 G HA3 0.019 3.979 3.960 -0.001 0.000 0.198 52 G C -0.843 173.948 174.900 -0.180 0.000 1.223 52 G CA -0.936 44.129 45.100 -0.059 0.000 1.088 52 G HN 0.239 nan 8.290 nan 0.000 0.530 53 F N 1.059 121.011 119.950 0.003 0.000 2.458 53 F HA 0.777 5.304 4.527 -0.001 0.000 0.330 53 F C 1.079 176.882 175.800 0.005 0.000 1.082 53 F CA -0.353 57.649 58.000 0.005 0.000 0.995 53 F CB 1.707 40.711 39.000 0.006 0.000 1.170 53 F HN 0.630 nan 8.300 nan 0.000 0.478 54 I N -0.522 120.150 120.570 0.171 0.000 2.740 54 I HA 0.557 4.727 4.170 -0.001 0.000 0.303 54 I C -0.962 175.224 176.117 0.115 0.000 1.044 54 I CA -1.105 60.260 61.300 0.109 0.000 1.064 54 I CB 2.097 40.127 38.000 0.049 0.000 1.249 54 I HN 0.455 nan 8.210 nan 0.000 0.433 55 K N 4.475 124.922 120.400 0.078 0.000 2.201 55 K HA 0.621 4.941 4.320 -0.001 0.000 0.278 55 K C -0.790 175.835 176.600 0.043 0.000 1.027 55 K CA -0.547 55.779 56.287 0.066 0.000 0.909 55 K CB 1.431 33.963 32.500 0.052 0.000 1.062 55 K HN 0.685 nan 8.250 nan 0.000 0.465 56 V N 0.882 120.824 119.914 0.046 0.000 3.141 56 V HA 0.624 4.744 4.120 -0.001 0.000 0.312 56 V C -0.897 175.204 176.094 0.012 0.000 1.157 56 V CA -1.270 61.043 62.300 0.021 0.000 1.041 56 V CB 1.782 33.627 31.823 0.037 0.000 1.071 56 V HN 0.750 nan 8.190 nan 0.000 0.441 57 R N 1.506 121.977 120.500 -0.048 0.000 2.294 57 R HA 0.463 4.802 4.340 -0.001 0.000 0.319 57 R C -0.641 175.643 176.300 -0.026 0.000 0.984 57 R CA -0.417 55.611 56.100 -0.120 0.000 0.861 57 R CB 1.720 31.693 30.300 -0.545 0.000 1.104 57 R HN 0.886 nan 8.270 nan 0.000 0.451 58 Q N 3.566 123.371 119.800 0.009 0.000 2.331 58 Q HA 0.186 4.526 4.340 -0.001 0.000 0.257 58 Q C -1.421 174.539 176.000 -0.065 0.000 0.957 58 Q CA -0.383 55.439 55.803 0.032 0.000 0.923 58 Q CB 0.662 29.434 28.738 0.056 0.000 1.212 58 Q HN 0.506 nan 8.270 nan 0.000 0.443 59 Y N 2.450 122.821 120.300 0.117 0.000 2.341 59 Y HA 0.316 4.866 4.550 -0.001 0.000 0.337 59 Y C -0.183 175.763 175.900 0.077 0.000 1.014 59 Y CA -0.750 57.419 58.100 0.116 0.000 1.111 59 Y CB 1.482 39.992 38.460 0.084 0.000 1.194 59 Y HN 0.594 nan 8.280 nan 0.000 0.462 60 D N 1.898 122.419 120.400 0.202 0.000 2.268 60 D HA 0.217 4.857 4.640 -0.001 0.000 0.249 60 D C -0.460 175.910 176.300 0.118 0.000 1.008 60 D CA -0.426 53.650 54.000 0.127 0.000 0.939 60 D CB 1.260 42.109 40.800 0.081 0.000 1.170 60 D HN 0.569 nan 8.370 nan 0.000 0.468 61 Q N -0.131 119.718 119.800 0.082 0.000 2.460 61 Q HA -0.159 4.181 4.340 -0.001 0.000 0.311 61 Q C -0.616 175.422 176.000 0.063 0.000 1.396 61 Q CA 0.392 56.233 55.803 0.063 0.000 0.838 61 Q CB -0.902 27.870 28.738 0.056 0.000 1.140 61 Q HN 0.351 nan 8.270 nan 0.000 0.415 62 I N 1.194 121.801 120.570 0.062 0.000 2.336 62 I HA 0.341 4.511 4.170 -0.001 0.000 0.292 62 I C 0.846 176.979 176.117 0.027 0.000 0.991 62 I CA -0.700 60.625 61.300 0.041 0.000 1.227 62 I CB 1.168 39.190 38.000 0.037 0.000 1.366 62 I HN 0.187 nan 8.210 nan 0.000 0.466 63 I N 6.974 127.555 120.570 0.017 0.000 2.441 63 I HA 0.269 4.438 4.170 -0.001 0.000 0.287 63 I C 0.174 176.296 176.117 0.009 0.000 1.049 63 I CA 0.165 61.474 61.300 0.015 0.000 1.381 63 I CB 0.630 38.638 38.000 0.012 0.000 1.409 63 I HN 0.317 nan 8.210 nan 0.000 0.523 64 I N 5.917 126.496 120.570 0.014 0.000 2.730 64 I HA 0.349 4.519 4.170 -0.001 0.000 0.298 64 I C -0.688 175.442 176.117 0.022 0.000 1.089 64 I CA -0.732 60.576 61.300 0.013 0.000 1.041 64 I CB 2.304 40.312 38.000 0.012 0.000 1.235 64 I HN 0.549 nan 8.210 nan 0.000 0.423 65 E N 5.956 126.168 120.200 0.020 0.000 2.165 65 E HA 0.571 4.921 4.350 -0.001 0.000 0.266 65 E C -0.992 175.630 176.600 0.037 0.000 0.889 65 E CA -0.497 55.921 56.400 0.030 0.000 0.756 65 E CB 3.057 32.767 29.700 0.016 0.000 1.131 65 E HN 0.425 nan 8.360 nan 0.000 0.411 66 I N 2.354 122.963 120.570 0.064 0.000 2.497 66 I HA 0.219 4.389 4.170 -0.001 0.000 0.284 66 I C -0.711 175.478 176.117 0.120 0.000 1.060 66 I CA -0.572 60.768 61.300 0.066 0.000 1.071 66 I CB 0.842 38.869 38.000 0.044 0.000 1.216 66 I HN 0.759 nan 8.210 nan 0.000 0.442 67 C N 5.908 125.265 119.300 0.094 0.000 4.167 67 C HA -0.138 4.322 4.460 -0.001 0.000 0.302 67 C C 1.644 176.702 174.990 0.114 0.000 1.384 67 C CA 0.811 59.900 59.018 0.118 0.000 2.041 67 C CB -2.807 25.023 27.740 0.149 0.000 1.303 67 C HN 1.484 nan 8.230 nan 0.000 0.718 68 G N -1.025 107.792 108.800 0.028 0.000 2.245 68 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.264 68 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.264 68 G C -0.059 174.757 174.900 -0.139 0.000 0.985 68 G CA 0.604 45.658 45.100 -0.076 0.000 0.625 68 G HN 0.901 nan 8.290 nan 0.000 0.536 69 H N 1.545 120.616 119.070 0.002 0.000 2.723 69 H HA 0.318 4.874 4.556 -0.001 0.000 0.294 69 H C 0.335 175.664 175.328 0.002 0.000 1.079 69 H CA -0.048 56.002 56.048 0.002 0.000 1.411 69 H CB 0.672 30.435 29.762 0.003 0.000 1.439 69 H HN 0.283 nan 8.280 nan 0.000 0.474 70 K N 2.261 122.710 120.400 0.083 0.000 2.276 70 K HA 0.552 4.872 4.320 -0.001 0.000 0.283 70 K C -0.295 176.343 176.600 0.062 0.000 1.044 70 K CA -0.420 55.900 56.287 0.055 0.000 0.944 70 K CB 1.361 33.877 32.500 0.027 0.000 1.012 70 K HN 0.594 nan 8.250 nan 0.000 0.472 71 A N 3.415 126.264 122.820 0.048 0.000 2.527 71 A HA 0.705 5.025 4.320 -0.001 0.000 0.293 71 A C -1.413 176.189 177.584 0.030 0.000 1.117 71 A CA -0.822 51.239 52.037 0.039 0.000 0.723 71 A CB 1.225 20.246 19.000 0.035 0.000 1.313 71 A HN 0.778 nan 8.150 nan 0.000 0.411 72 I N 0.307 120.894 120.570 0.028 0.000 2.545 72 I HA 0.769 4.939 4.170 -0.001 0.000 0.292 72 I C 0.124 176.259 176.117 0.030 0.000 1.040 72 I CA 0.120 61.437 61.300 0.028 0.000 1.068 72 I CB 2.059 40.075 38.000 0.028 0.000 1.251 72 I HN 1.088 nan 8.210 nan 0.000 0.424 73 G N 3.562 112.384 108.800 0.035 0.000 2.428 73 G HA2 0.263 4.223 3.960 -0.001 0.000 0.304 73 G HA3 0.263 4.223 3.960 -0.001 0.000 0.304 73 G C -1.375 173.557 174.900 0.054 0.000 1.303 73 G CA -0.568 44.555 45.100 0.039 0.000 0.825 73 G HN 0.440 nan 8.290 nan 0.000 0.484 74 T N 0.272 114.860 114.554 0.058 0.000 2.884 74 T HA 0.500 4.850 4.350 -0.001 0.000 0.298 74 T C -0.123 174.626 174.700 0.081 0.000 0.998 74 T CA 0.093 62.240 62.100 0.079 0.000 1.124 74 T CB 1.159 70.068 68.868 0.068 0.000 0.931 74 T HN 0.535 nan 8.240 nan 0.000 0.531 75 V N 5.271 125.256 119.914 0.118 0.000 2.487 75 V HA 0.438 4.558 4.120 -0.001 0.000 0.298 75 V C -0.200 175.989 176.094 0.157 0.000 1.028 75 V CA -0.904 61.458 62.300 0.104 0.000 0.860 75 V CB 1.639 33.502 31.823 0.067 0.000 0.991 75 V HN 0.700 nan 8.190 nan 0.000 0.427 76 L N 4.962 126.249 121.223 0.108 0.000 2.307 76 L HA 0.678 5.018 4.340 -0.001 0.000 0.282 76 L C -0.589 176.336 176.870 0.090 0.000 1.051 76 L CA -0.757 54.149 54.840 0.111 0.000 0.804 76 L CB 1.694 43.794 42.059 0.069 0.000 1.197 76 L HN 0.325 nan 8.230 nan 0.000 0.431 77 V N 2.136 122.114 119.914 0.107 0.000 2.448 77 V HA 0.927 5.046 4.120 -0.001 0.000 0.295 77 V C 0.384 176.481 176.094 0.003 0.000 1.025 77 V CA -0.177 62.151 62.300 0.047 0.000 0.859 77 V CB 1.301 33.156 31.823 0.053 0.000 0.988 77 V HN 1.023 nan 8.190 nan 0.000 0.431 78 G N 5.162 113.957 108.800 -0.009 0.000 2.427 78 G HA2 0.442 4.401 3.960 -0.001 0.000 0.306 78 G HA3 0.442 4.401 3.960 -0.001 0.000 0.306 78 G C -3.085 171.808 174.900 -0.013 0.000 1.280 78 G CA -0.480 44.610 45.100 -0.017 0.000 0.837 78 G HN 0.385 nan 8.290 nan 0.000 0.482 79 P HA 0.188 nan 4.420 nan 0.000 0.228 79 P C 0.282 177.579 177.300 -0.005 0.000 1.748 79 P CA 0.228 63.324 63.100 -0.007 0.000 0.909 79 P CB -0.175 31.524 31.700 -0.002 0.000 1.882 80 T N 1.671 116.221 114.554 -0.007 0.000 2.884 80 T HA 0.228 4.577 4.350 -0.001 0.000 0.298 80 T C -1.204 173.490 174.700 -0.010 0.000 0.998 80 T CA -1.464 60.631 62.100 -0.008 0.000 1.124 80 T CB 0.470 69.333 68.868 -0.009 0.000 0.931 80 T HN 0.020 nan 8.240 nan 0.000 0.531 81 P HA 0.114 nan 4.420 nan 0.000 0.223 81 P C -0.467 176.826 177.300 -0.010 0.000 1.151 81 P CA 0.436 63.529 63.100 -0.010 0.000 0.787 81 P CB 0.239 31.932 31.700 -0.011 0.000 0.788 82 V N -0.067 119.841 119.914 -0.011 0.000 2.888 82 V HA 0.232 4.351 4.120 -0.001 0.000 0.309 82 V C -0.522 175.566 176.094 -0.011 0.000 1.114 82 V CA -1.119 61.174 62.300 -0.011 0.000 0.940 82 V CB 2.122 33.938 31.823 -0.011 0.000 1.021 82 V HN -0.140 nan 8.190 nan 0.000 0.426 83 N N 2.946 121.641 118.700 -0.010 0.000 2.475 83 N HA 0.423 5.162 4.740 -0.001 0.000 0.267 83 N C -0.803 174.702 175.510 -0.008 0.000 1.169 83 N CA -0.002 53.042 53.050 -0.009 0.000 0.947 83 N CB 1.222 39.703 38.487 -0.010 0.000 1.061 83 N HN 0.489 nan 8.380 nan 0.000 0.466 84 I N 3.065 123.630 120.570 -0.008 0.000 2.465 84 I HA 0.297 4.467 4.170 -0.001 0.000 0.291 84 I C -0.509 175.606 176.117 -0.005 0.000 1.014 84 I CA -0.584 60.711 61.300 -0.008 0.000 1.093 84 I CB 1.521 39.515 38.000 -0.011 0.000 1.267 84 I HN 0.289 nan 8.210 nan 0.000 0.431 85 I N 6.132 126.698 120.570 -0.006 0.000 2.307 85 I HA 0.425 4.595 4.170 -0.001 0.000 0.289 85 I C 0.812 176.925 176.117 -0.006 0.000 1.021 85 I CA -0.194 61.103 61.300 -0.004 0.000 1.224 85 I CB 0.348 38.345 38.000 -0.005 0.000 1.376 85 I HN 0.608 nan 8.210 nan 0.000 0.470 86 G N 5.668 114.467 108.800 -0.003 0.000 2.557 86 G HA2 0.385 4.344 3.960 -0.001 0.000 0.302 86 G HA3 0.385 4.344 3.960 -0.001 0.000 0.302 86 G C 0.912 175.810 174.900 -0.004 0.000 1.311 86 G CA -0.528 44.569 45.100 -0.004 0.000 1.030 86 G HN 0.568 nan 8.290 nan 0.000 0.509 87 R N 0.136 120.633 120.500 -0.004 0.000 2.105 87 R HA -0.157 4.183 4.340 -0.001 0.000 0.239 87 R C 2.414 178.713 176.300 -0.001 0.000 1.135 87 R CA 1.568 57.665 56.100 -0.005 0.000 0.967 87 R CB -0.226 30.072 30.300 -0.003 0.000 0.861 87 R HN 0.725 nan 8.270 nan 0.000 0.442 88 N N 1.262 119.965 118.700 0.005 0.000 2.272 88 N HA -0.196 4.544 4.740 -0.001 0.000 0.185 88 N C 1.515 177.030 175.510 0.008 0.000 1.014 88 N CA 1.480 54.535 53.050 0.009 0.000 0.870 88 N CB -0.204 38.294 38.487 0.017 0.000 0.975 88 N HN 0.312 nan 8.380 nan 0.000 0.433 89 L N -0.237 120.988 121.223 0.005 0.000 2.470 89 L HA 0.214 4.554 4.340 -0.001 0.000 0.219 89 L C 2.450 179.313 176.870 -0.011 0.000 1.071 89 L CA -0.031 54.810 54.840 0.002 0.000 0.850 89 L CB -0.136 41.927 42.059 0.007 0.000 1.040 89 L HN -0.022 nan 8.230 nan 0.000 0.475 90 L N 0.231 121.445 121.223 -0.016 0.000 2.042 90 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 90 L C 2.859 179.707 176.870 -0.037 0.000 1.076 90 L CA 2.061 56.883 54.840 -0.031 0.000 0.749 90 L CB -1.132 40.911 42.059 -0.026 0.000 0.893 90 L HN 0.459 nan 8.230 nan 0.000 0.432 91 T N -3.349 111.191 114.554 -0.023 0.000 2.720 91 T HA -0.238 4.112 4.350 -0.001 0.000 0.268 91 T C 1.836 176.521 174.700 -0.024 0.000 1.037 91 T CA 1.014 63.101 62.100 -0.021 0.000 1.144 91 T CB -0.288 68.574 68.868 -0.009 0.000 0.864 91 T HN 0.260 nan 8.240 nan 0.000 0.444 92 Q N 1.348 121.137 119.800 -0.018 0.000 2.224 92 Q HA 0.108 4.448 4.340 -0.001 0.000 0.203 92 Q C 2.469 178.456 176.000 -0.021 0.000 0.970 92 Q CA 1.172 56.970 55.803 -0.008 0.000 0.865 92 Q CB -0.469 28.273 28.738 0.006 0.000 0.922 92 Q HN 0.920 nan 8.270 nan 0.000 0.445 93 I N -4.080 116.449 120.570 -0.069 0.000 3.793 93 I HA 0.347 4.517 4.170 -0.001 0.000 0.315 93 I C 0.865 176.842 176.117 -0.232 0.000 1.275 93 I CA 0.606 61.794 61.300 -0.186 0.000 1.214 93 I CB -0.093 37.752 38.000 -0.259 0.000 1.018 93 I HN 0.110 nan 8.210 nan 0.000 0.439 94 G N 1.476 110.208 108.800 -0.114 0.000 2.160 94 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.244 94 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.244 94 G C 0.201 175.049 174.900 -0.086 0.000 1.022 94 G CA 0.056 45.107 45.100 -0.083 0.000 0.741 94 G HN 0.600 nan 8.290 nan 0.000 0.508 95 C N 2.122 121.369 119.300 -0.088 0.000 2.576 95 C HA 0.785 5.245 4.460 -0.001 0.000 0.401 95 C C 1.190 176.156 174.990 -0.040 0.000 1.314 95 C CA 0.767 59.743 59.018 -0.070 0.000 1.855 95 C CB -0.561 27.138 27.740 -0.068 0.000 2.537 95 C HN 1.106 nan 8.230 nan 0.000 0.578 96 T N 4.715 119.251 114.554 -0.030 0.000 2.906 96 T HA 0.604 4.954 4.350 -0.001 0.000 0.295 96 T C -0.790 173.910 174.700 0.000 0.000 1.075 96 T CA -0.825 61.266 62.100 -0.014 0.000 1.005 96 T CB 1.001 69.860 68.868 -0.016 0.000 1.136 96 T HN 0.603 nan 8.240 nan 0.000 0.498 97 L N 2.031 123.268 121.223 0.022 0.000 2.312 97 L HA 0.555 4.895 4.340 -0.001 0.000 0.281 97 L C -0.395 176.525 176.870 0.083 0.000 1.070 97 L CA -0.729 54.149 54.840 0.063 0.000 0.805 97 L CB 0.879 42.997 42.059 0.097 0.000 1.174 97 L HN 0.745 nan 8.230 nan 0.000 0.434 98 N N 3.264 122.031 118.700 0.113 0.000 2.310 98 N HA 0.722 5.462 4.740 -0.001 0.000 0.292 98 N C -1.182 174.446 175.510 0.196 0.000 1.049 98 N CA -0.499 52.592 53.050 0.068 0.000 0.849 98 N CB 2.040 40.533 38.487 0.010 0.000 1.532 98 N HN 0.411 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574