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 1met_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PFNIIGRNLL 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 0.000 177.316 177.300 0.027 0.000 1.155 1 P CA 0.000 63.124 63.100 0.039 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 Q N 0.418 120.234 119.800 0.028 0.000 2.241 2 Q HA 0.278 nan 4.340 nan 0.000 0.254 2 Q C -1.026 174.991 176.000 0.028 0.000 0.917 2 Q CA -0.427 55.391 55.803 0.026 0.000 0.919 2 Q CB 1.077 29.834 28.738 0.030 0.000 1.237 2 Q HN 0.036 8.325 8.270 0.030 0.000 0.434 3 V N 3.961 123.887 119.914 0.020 0.000 2.487 3 V HA 0.337 nan 4.120 nan 0.000 0.298 3 V C -0.606 175.499 176.094 0.019 0.000 1.028 3 V CA -0.528 61.785 62.300 0.021 0.000 0.860 3 V CB 1.173 32.999 31.823 0.004 0.000 0.991 3 V HN 0.197 8.394 8.190 0.013 0.000 0.427 4 T N 3.539 118.123 114.554 0.051 0.000 2.847 4 T HA 0.294 nan 4.350 nan 0.000 0.279 4 T C 0.352 175.029 174.700 -0.039 0.000 0.984 4 T CA -1.508 60.612 62.100 0.033 0.000 0.988 4 T CB 1.086 70.076 68.868 0.202 0.000 1.040 4 T HN 0.106 8.393 8.240 0.078 0.000 0.528 5 L N -0.336 120.749 121.223 -0.229 0.000 3.017 5 L HA 0.404 nan 4.340 nan 0.000 0.255 5 L C -0.248 176.419 176.870 -0.337 0.000 1.247 5 L CA -1.036 53.648 54.840 -0.260 0.000 1.038 5 L CB -1.189 40.695 42.059 -0.291 0.000 1.380 5 L HN 0.465 8.475 8.230 -0.367 0.000 0.548 6 W N -1.226 120.059 121.300 -0.026 0.000 2.519 6 W HA -0.142 nan 4.660 nan 0.000 0.266 6 W C 0.040 176.541 176.519 -0.030 0.000 1.253 6 W CA 1.228 58.558 57.345 -0.025 0.000 1.274 6 W CB 0.229 29.677 29.460 -0.019 0.000 1.114 6 W HN -0.263 7.843 8.180 -0.009 0.068 0.596 7 Q N -2.956 116.929 119.800 0.142 0.000 2.345 7 Q HA 0.215 nan 4.340 nan 0.000 0.268 7 Q C -0.501 175.491 176.000 -0.012 0.000 1.054 7 Q CA -1.498 54.342 55.803 0.062 0.000 0.835 7 Q CB 1.357 30.132 28.738 0.061 0.000 1.339 7 Q HN -0.535 7.786 8.270 0.128 0.026 0.447 8 R N 3.200 123.673 120.500 -0.046 0.000 2.485 8 R HA -0.055 nan 4.340 nan 0.000 0.304 8 R C -1.310 174.942 176.300 -0.080 0.000 0.934 8 R CA -0.796 55.250 56.100 -0.091 0.000 1.102 8 R CB 0.276 30.492 30.300 -0.140 0.000 0.906 8 R HN 0.352 8.600 8.270 -0.037 0.000 0.407 9 P HA 0.102 nan 4.420 nan 0.000 0.266 9 P C -2.151 175.108 177.300 -0.069 0.000 1.586 9 P CA -0.660 62.404 63.100 -0.061 0.000 1.088 9 P CB -0.118 31.547 31.700 -0.058 0.000 1.584 10 L N 5.054 126.239 121.223 -0.064 0.000 2.325 10 L HA 0.626 nan 4.340 nan 0.000 0.279 10 L C -1.080 175.769 176.870 -0.036 0.000 1.054 10 L CA -0.606 54.196 54.840 -0.063 0.000 0.804 10 L CB 1.346 43.363 42.059 -0.069 0.000 1.200 10 L HN -0.489 7.709 8.230 -0.052 0.000 0.436 11 V N 5.393 125.290 119.914 -0.029 0.000 2.962 11 V HA 0.433 nan 4.120 nan 0.000 0.313 11 V C -1.847 174.244 176.094 -0.006 0.000 1.099 11 V CA -2.293 60.000 62.300 -0.013 0.000 0.971 11 V CB 4.804 36.618 31.823 -0.015 0.000 1.028 11 V HN 0.887 8.944 8.190 -0.035 0.112 0.430 12 T N 7.955 122.512 114.554 0.004 0.000 2.832 12 T HA 0.617 nan 4.350 nan 0.000 0.296 12 T C -0.913 173.794 174.700 0.012 0.000 0.968 12 T CA 0.690 62.794 62.100 0.007 0.000 1.107 12 T CB -0.382 68.491 68.868 0.009 0.000 0.916 12 T HN 0.286 8.531 8.240 0.009 0.000 0.517 13 I N -0.689 119.886 120.570 0.008 0.000 2.846 13 I HA 1.031 nan 4.170 nan 0.000 0.307 13 I C -2.323 173.797 176.117 0.004 0.000 1.053 13 I CA -2.549 58.756 61.300 0.009 0.000 1.050 13 I CB 3.080 41.082 38.000 0.003 0.000 1.239 13 I HN 1.020 9.122 8.210 0.005 0.111 0.439 14 K N 2.192 122.595 120.400 0.005 0.000 2.376 14 K HA 0.792 nan 4.320 nan 0.000 0.257 14 K C -2.073 174.522 176.600 -0.009 0.000 0.939 14 K CA -1.964 54.322 56.287 -0.002 0.000 0.809 14 K CB 2.550 35.051 32.500 0.001 0.000 1.121 14 K HN 0.559 8.708 8.250 0.010 0.107 0.425 15 I N 3.016 123.574 120.570 -0.020 0.000 2.607 15 I HA 0.415 nan 4.170 nan 0.000 0.290 15 I C -0.333 175.757 176.117 -0.044 0.000 1.129 15 I CA -0.839 60.441 61.300 -0.033 0.000 1.042 15 I CB 2.311 40.283 38.000 -0.047 0.000 1.242 15 I HN 0.736 8.934 8.210 -0.021 0.000 0.421 16 G N 7.238 116.009 108.800 -0.047 0.000 2.203 16 G HA2 -0.455 nan 3.960 nan 0.000 0.263 16 G HA3 -0.455 nan 3.960 nan 0.000 0.263 16 G C 0.269 175.147 174.900 -0.036 0.000 1.012 16 G CA 0.846 45.914 45.100 -0.053 0.000 0.749 16 G HN 0.977 9.241 8.290 -0.042 0.000 0.512 17 G N -3.226 105.559 108.800 -0.025 0.000 2.184 17 G HA2 -0.498 nan 3.960 nan 0.000 0.264 17 G HA3 -0.498 nan 3.960 nan 0.000 0.264 17 G C -0.474 174.416 174.900 -0.017 0.000 0.975 17 G CA 0.039 45.128 45.100 -0.018 0.000 0.642 17 G HN 0.237 8.471 8.290 -0.024 0.041 0.536 18 Q N -0.973 118.814 119.800 -0.022 0.000 2.345 18 Q HA 0.248 nan 4.340 nan 0.000 0.268 18 Q C -1.476 174.516 176.000 -0.015 0.000 1.054 18 Q CA -1.595 54.197 55.803 -0.019 0.000 0.835 18 Q CB 2.881 31.604 28.738 -0.026 0.000 1.339 18 Q HN 0.042 8.118 8.270 -0.027 0.178 0.447 19 L N 1.707 122.925 121.223 -0.009 0.000 2.295 19 L HA 0.481 nan 4.340 nan 0.000 0.285 19 L C -0.580 176.288 176.870 -0.003 0.000 1.035 19 L CA -0.317 54.520 54.840 -0.005 0.000 0.806 19 L CB 0.803 42.861 42.059 -0.002 0.000 1.214 19 L HN 0.223 8.447 8.230 -0.009 0.000 0.426 20 K N 2.799 123.199 120.400 -0.001 0.000 2.495 20 K HA 0.400 nan 4.320 nan 0.000 0.268 20 K C -2.251 174.353 176.600 0.007 0.000 1.008 20 K CA -1.964 54.325 56.287 0.004 0.000 0.882 20 K CB 4.477 36.979 32.500 0.002 0.000 1.443 20 K HN 0.752 9.001 8.250 -0.000 0.000 0.447 21 E N -0.787 119.420 120.200 0.012 0.000 2.207 21 E HA 0.770 nan 4.350 nan 0.000 0.270 21 E C -1.510 175.095 176.600 0.008 0.000 0.927 21 E CA -1.171 55.232 56.400 0.005 0.000 0.799 21 E CB 3.007 32.707 29.700 -0.000 0.000 1.172 21 E HN 0.247 8.619 8.360 0.020 0.000 0.404 22 A N 1.001 123.817 122.820 -0.007 0.000 2.498 22 A HA 0.751 nan 4.320 nan 0.000 0.298 22 A C -2.649 174.912 177.584 -0.039 0.000 1.075 22 A CA -1.739 50.294 52.037 -0.007 0.000 0.714 22 A CB 3.869 22.869 19.000 0.001 0.000 1.299 22 A HN 1.076 9.104 8.150 -0.013 0.114 0.407 23 L N 0.175 121.369 121.223 -0.048 0.000 2.292 23 L HA 0.718 nan 4.340 nan 0.000 0.284 23 L C -1.420 175.419 176.870 -0.052 0.000 1.065 23 L CA -1.671 53.119 54.840 -0.082 0.000 0.806 23 L CB 2.019 44.008 42.059 -0.117 0.000 1.175 23 L HN 0.495 8.610 8.230 -0.015 0.106 0.431 24 L N 5.797 126.985 121.223 -0.058 0.000 2.278 24 L HA 0.152 nan 4.340 nan 0.000 0.287 24 L C -1.153 175.689 176.870 -0.047 0.000 1.072 24 L CA 0.074 54.885 54.840 -0.048 0.000 0.819 24 L CB -0.269 41.760 42.059 -0.050 0.000 1.176 24 L HN 0.482 8.671 8.230 -0.069 0.000 0.435 25 D N 5.087 125.466 120.400 -0.036 0.000 2.440 25 D HA 0.292 nan 4.640 nan 0.000 0.252 25 D C 0.612 176.895 176.300 -0.029 0.000 1.180 25 D CA -1.155 52.825 54.000 -0.033 0.000 0.894 25 D CB 2.058 42.846 40.800 -0.021 0.000 1.111 25 D HN 0.479 8.831 8.370 -0.030 0.000 0.544 26 T N 0.844 115.379 114.554 -0.033 0.000 3.007 26 T HA -0.062 nan 4.350 nan 0.000 0.270 26 T C 0.948 175.634 174.700 -0.024 0.000 1.107 26 T CA 1.749 63.834 62.100 -0.027 0.000 1.118 26 T CB -0.371 68.481 68.868 -0.027 0.000 0.889 26 T HN 0.475 8.691 8.240 -0.040 0.000 0.506 27 G N 0.953 109.736 108.800 -0.028 0.000 2.920 27 G HA2 -0.032 nan 3.960 nan 0.000 0.208 27 G HA3 -0.032 nan 3.960 nan 0.000 0.208 27 G C -1.514 173.373 174.900 -0.022 0.000 1.159 27 G CA -0.193 44.892 45.100 -0.026 0.000 0.784 27 G HN -0.302 8.151 8.290 -0.031 -0.182 0.535 28 A N 0.075 122.883 122.820 -0.019 0.000 2.304 28 A HA 0.345 nan 4.320 nan 0.000 0.323 28 A C -0.793 176.784 177.584 -0.013 0.000 1.195 28 A CA -1.394 50.633 52.037 -0.017 0.000 0.826 28 A CB 1.621 20.614 19.000 -0.012 0.000 1.184 28 A HN -0.535 7.533 8.150 -0.019 0.071 0.496 29 D N 3.315 123.708 120.400 -0.012 0.000 2.149 29 D HA -0.191 nan 4.640 nan 0.000 0.201 29 D C -0.237 176.062 176.300 -0.001 0.000 0.972 29 D CA 2.464 56.460 54.000 -0.006 0.000 0.835 29 D CB 0.214 41.012 40.800 -0.004 0.000 0.966 29 D HN 0.609 8.969 8.370 -0.017 0.000 0.476 30 D N -3.914 116.486 120.400 -0.000 0.000 2.467 30 D HA 0.282 nan 4.640 nan 0.000 0.245 30 D C -0.638 175.666 176.300 0.008 0.000 1.038 30 D CA -1.004 53.001 54.000 0.008 0.000 1.038 30 D CB 2.794 43.602 40.800 0.013 0.000 1.278 30 D HN -0.530 7.813 8.370 -0.005 0.023 0.564 31 T N 1.717 116.280 114.554 0.015 0.000 2.767 31 T HA 0.215 nan 4.350 nan 0.000 0.288 31 T C -1.679 173.034 174.700 0.021 0.000 0.963 31 T CA 0.238 62.347 62.100 0.015 0.000 1.019 31 T CB 0.826 69.704 68.868 0.016 0.000 0.923 31 T HN 0.454 8.748 8.240 0.021 -0.042 0.468 32 V N 7.350 127.274 119.914 0.018 0.000 2.588 32 V HA 0.999 nan 4.120 nan 0.000 0.304 32 V C -2.446 173.658 176.094 0.017 0.000 1.042 32 V CA -2.121 60.189 62.300 0.017 0.000 0.877 32 V CB 2.816 34.644 31.823 0.009 0.000 0.996 32 V HN 0.162 8.363 8.190 0.017 0.000 0.425 33 L N 6.564 127.792 121.223 0.009 0.000 2.342 33 L HA 0.730 nan 4.340 nan 0.000 0.271 33 L C -0.885 175.978 176.870 -0.013 0.000 1.008 33 L CA -1.850 52.990 54.840 -0.000 0.000 0.818 33 L CB 3.144 45.193 42.059 -0.017 0.000 1.296 33 L HN 1.068 9.304 8.230 0.010 0.000 0.427 34 E N 1.635 121.828 120.200 -0.012 0.000 2.425 34 E HA -0.180 nan 4.350 nan 0.000 0.258 34 E C -0.961 175.614 176.600 -0.041 0.000 1.151 34 E CA -0.207 56.176 56.400 -0.028 0.000 0.958 34 E CB 0.543 30.229 29.700 -0.022 0.000 0.968 34 E HN 0.219 8.928 8.360 0.000 -0.349 0.451 35 E N 1.021 121.191 120.200 -0.049 0.000 2.392 35 E HA -0.105 nan 4.350 nan 0.000 0.264 35 E C -1.764 174.800 176.600 -0.061 0.000 1.024 35 E CA 0.914 57.277 56.400 -0.062 0.000 0.903 35 E CB 0.691 30.352 29.700 -0.065 0.000 0.963 35 E HN 0.196 8.528 8.360 -0.048 0.000 0.432 36 M N 2.159 121.712 119.600 -0.078 0.000 2.605 36 M HA 0.081 nan 4.480 nan 0.000 0.281 36 M C -1.916 174.321 176.300 -0.104 0.000 1.166 36 M CA -0.554 54.699 55.300 -0.079 0.000 0.875 36 M CB 3.202 35.753 32.600 -0.082 0.000 1.732 36 M HN -0.144 8.090 8.290 -0.094 0.000 0.504 37 S N 3.668 119.316 115.700 -0.087 0.000 2.448 37 S HA 0.093 nan 4.470 nan 0.000 0.279 37 S C -1.300 173.222 174.600 -0.131 0.000 1.195 37 S CA 0.518 58.667 58.200 -0.085 0.000 1.051 37 S CB 0.242 63.412 63.200 -0.049 0.000 0.948 37 S HN 0.320 8.588 8.310 -0.069 0.000 0.493 38 L N 6.872 127.983 121.223 -0.186 0.000 2.386 38 L HA 0.431 nan 4.340 nan 0.000 0.271 38 L C -2.359 174.434 176.870 -0.128 0.000 0.993 38 L CA -3.396 51.270 54.840 -0.290 0.000 0.819 38 L CB 2.827 44.435 42.059 -0.752 0.000 1.294 38 L HN 0.000 8.141 8.230 -0.149 0.000 0.414 39 P HA 0.236 nan 4.420 nan 0.000 0.281 39 P C -1.276 176.134 177.300 0.182 0.000 1.249 39 P CA -0.489 62.653 63.100 0.069 0.000 0.810 39 P CB 0.947 32.670 31.700 0.037 0.000 1.008 40 G N 0.860 109.821 108.800 0.269 0.000 2.354 40 G HA2 -0.183 nan 3.960 nan 0.000 0.582 40 G HA3 -0.183 nan 3.960 nan 0.000 0.582 40 G C -1.754 173.366 174.900 0.368 0.000 1.316 40 G CA -0.538 44.747 45.100 0.307 0.000 0.995 40 G HN 0.034 8.468 8.290 0.240 0.000 0.573 41 R N -0.459 120.172 120.500 0.219 0.000 2.637 41 R HA 0.239 nan 4.340 nan 0.000 0.269 41 R C -0.602 175.751 176.300 0.087 0.000 1.089 41 R CA -0.914 55.235 56.100 0.081 0.000 1.177 41 R CB 0.533 30.808 30.300 -0.041 0.000 1.091 41 R HN 0.053 8.436 8.270 0.189 0.000 0.540 42 W N -4.299 116.838 121.300 -0.271 0.000 3.074 42 W HA 0.242 nan 4.660 nan 0.000 0.332 42 W C -2.186 174.167 176.519 -0.276 0.000 1.253 42 W CA -1.701 55.334 57.345 -0.516 0.000 1.180 42 W CB 1.877 30.679 29.460 -1.097 0.000 1.445 42 W HN -0.326 7.531 8.180 -0.537 0.000 0.573 43 K N -0.307 120.119 120.400 0.043 0.000 2.203 43 K HA 0.626 nan 4.320 nan 0.000 0.251 43 K C -2.151 174.611 176.600 0.270 0.000 0.944 43 K CA -3.741 52.541 56.287 -0.008 0.000 0.829 43 K CB 1.842 34.327 32.500 -0.025 0.000 1.125 43 K HN 0.587 8.768 8.250 0.069 0.111 0.430 44 P HA 0.572 nan 4.420 nan 0.000 0.277 44 P C -1.440 175.949 177.300 0.149 0.000 1.240 44 P CA -0.502 62.778 63.100 0.300 0.000 0.798 44 P CB 0.738 32.585 31.700 0.245 0.000 0.979 45 K N 0.631 121.110 120.400 0.132 0.000 2.579 45 K HA 0.326 nan 4.320 nan 0.000 0.284 45 K C -2.131 174.530 176.600 0.102 0.000 0.990 45 K CA -0.670 55.675 56.287 0.098 0.000 0.880 45 K CB 4.338 36.888 32.500 0.083 0.000 1.488 45 K HN 0.676 9.012 8.250 0.143 0.000 0.425 46 M N 2.949 122.621 119.600 0.120 0.000 2.464 46 M HA 0.747 nan 4.480 nan 0.000 0.308 46 M C -1.062 175.326 176.300 0.145 0.000 1.127 46 M CA -1.233 54.166 55.300 0.164 0.000 0.913 46 M CB 3.098 35.857 32.600 0.264 0.000 1.689 46 M HN -0.084 8.276 8.290 0.117 0.000 0.445 47 I N -2.450 118.156 120.570 0.059 0.000 2.785 47 I HA 0.690 nan 4.170 nan 0.000 0.302 47 I C -1.635 174.228 176.117 -0.424 0.000 1.069 47 I CA -2.128 59.114 61.300 -0.098 0.000 1.045 47 I CB 3.852 41.808 38.000 -0.074 0.000 1.236 47 I HN 0.774 9.024 8.210 0.067 0.000 0.429 48 G N 0.986 109.352 108.800 -0.724 0.000 2.400 48 G HA2 0.757 nan 3.960 nan 0.000 0.333 48 G HA3 0.757 nan 3.960 nan 0.000 0.333 48 G C -1.138 173.460 174.900 -0.503 0.000 1.143 48 G CA -0.940 43.475 45.100 -1.142 0.000 0.914 48 G HN 0.003 8.017 8.290 -0.459 0.000 0.480 49 G N 0.462 109.042 108.800 -0.367 0.000 3.166 49 G HA2 0.419 nan 3.960 nan 0.000 0.267 49 G HA3 0.419 nan 3.960 nan 0.000 0.267 49 G C -1.390 173.438 174.900 -0.119 0.000 1.256 49 G CA -1.167 43.822 45.100 -0.185 0.000 0.859 49 G HN 0.212 8.154 8.290 -0.401 0.108 0.590 50 I N 1.287 121.817 120.570 -0.068 0.000 2.533 50 I HA -0.172 nan 4.170 nan 0.000 0.284 50 I C 1.105 177.204 176.117 -0.029 0.000 1.109 50 I CA 0.249 61.528 61.300 -0.036 0.000 1.412 50 I CB -0.103 37.884 38.000 -0.022 0.000 1.396 50 I HN 0.035 8.208 8.210 -0.062 0.000 0.543 51 G N 6.270 115.064 108.800 -0.009 0.000 2.397 51 G HA2 -0.179 nan 3.960 nan 0.000 0.211 51 G HA3 -0.179 nan 3.960 nan 0.000 0.211 51 G C -1.125 173.791 174.900 0.027 0.000 1.077 51 G CA -0.615 44.487 45.100 0.003 0.000 0.649 51 G HN 0.676 8.966 8.290 -0.001 0.000 0.511 52 G N -1.531 107.278 108.800 0.014 0.000 2.351 52 G HA2 -0.014 nan 3.960 nan 0.000 0.279 52 G HA3 -0.014 nan 3.960 nan 0.000 0.279 52 G C -2.848 172.073 174.900 0.035 0.000 1.297 52 G CA -0.435 44.731 45.100 0.110 0.000 0.886 52 G HN -0.925 7.286 8.290 -0.043 0.053 0.493 53 F N 0.335 120.284 119.950 -0.001 0.000 2.450 53 F HA 0.828 nan 4.527 nan 0.000 0.332 53 F C 0.014 175.814 175.800 -0.001 0.000 1.093 53 F CA -1.628 56.372 58.000 0.001 0.000 1.003 53 F CB 2.541 41.543 39.000 0.003 0.000 1.151 53 F HN -0.173 8.350 8.300 0.371 0.000 0.474 54 I N -2.038 118.594 120.570 0.104 0.000 2.892 54 I HA 0.607 nan 4.170 nan 0.000 0.306 54 I C -2.303 173.869 176.117 0.091 0.000 1.078 54 I CA -1.920 59.427 61.300 0.078 0.000 1.032 54 I CB 3.875 41.884 38.000 0.016 0.000 1.229 54 I HN 0.825 9.047 8.210 0.021 0.000 0.435 55 K N 2.705 123.147 120.400 0.071 0.000 2.143 55 K HA 0.586 nan 4.320 nan 0.000 0.272 55 K C -2.047 174.575 176.600 0.036 0.000 1.001 55 K CA -0.932 55.397 56.287 0.069 0.000 0.915 55 K CB 1.660 34.200 32.500 0.067 0.000 1.047 55 K HN -0.044 8.238 8.250 0.053 0.000 0.458 56 V N 4.779 124.717 119.914 0.039 0.000 3.147 56 V HA 0.573 nan 4.120 nan 0.000 0.306 56 V C -2.254 173.845 176.094 0.007 0.000 1.209 56 V CA -1.502 60.802 62.300 0.006 0.000 1.023 56 V CB 5.342 37.178 31.823 0.021 0.000 1.059 56 V HN 0.969 9.096 8.190 0.068 0.103 0.435 57 R N 0.796 121.250 120.500 -0.076 0.000 2.460 57 R HA 0.672 nan 4.340 nan 0.000 0.303 57 R C -1.998 174.284 176.300 -0.030 0.000 0.968 57 R CA -1.743 54.285 56.100 -0.121 0.000 0.889 57 R CB 2.155 32.058 30.300 -0.663 0.000 1.123 57 R HN 0.794 8.909 8.270 -0.081 0.107 0.455 58 Q N 3.634 123.448 119.800 0.024 0.000 2.307 58 Q HA 0.561 nan 4.340 nan 0.000 0.262 58 Q C -1.623 174.316 176.000 -0.101 0.000 0.961 58 Q CA -1.196 54.625 55.803 0.030 0.000 0.882 58 Q CB 3.088 31.864 28.738 0.063 0.000 1.264 58 Q HN 0.990 9.231 8.270 0.153 0.121 0.446 59 Y N 6.268 126.640 120.300 0.120 0.000 2.364 59 Y HA 0.248 nan 4.550 nan 0.000 0.340 59 Y C -1.580 174.366 175.900 0.077 0.000 0.975 59 Y CA -1.058 57.113 58.100 0.118 0.000 1.089 59 Y CB 2.378 40.886 38.460 0.080 0.000 1.192 59 Y HN 0.694 9.164 8.280 0.316 0.000 0.454 60 D N 1.751 122.271 120.400 0.200 0.000 2.326 60 D HA 0.095 nan 4.640 nan 0.000 0.251 60 D C -0.435 175.941 176.300 0.127 0.000 1.023 60 D CA -0.703 53.377 54.000 0.133 0.000 0.966 60 D CB 1.477 42.327 40.800 0.085 0.000 1.156 60 D HN 0.195 8.680 8.370 0.192 0.000 0.494 61 Q N -3.348 116.505 119.800 0.088 0.000 2.468 61 Q HA -0.368 nan 4.340 nan 0.000 0.289 61 Q C -1.130 174.910 176.000 0.066 0.000 1.299 61 Q CA 0.951 56.795 55.803 0.068 0.000 0.838 61 Q CB -1.061 27.714 28.738 0.062 0.000 1.195 61 Q HN 0.429 8.745 8.270 0.078 0.000 0.456 62 I N -0.463 120.146 120.570 0.064 0.000 2.392 62 I HA 0.077 nan 4.170 nan 0.000 0.295 62 I C -0.842 175.288 176.117 0.021 0.000 0.985 62 I CA -2.227 59.095 61.300 0.037 0.000 1.221 62 I CB 0.867 38.881 38.000 0.023 0.000 1.366 62 I HN 0.169 8.302 8.210 0.070 0.119 0.467 63 L N 7.811 129.041 121.223 0.011 0.000 2.305 63 L HA 0.514 nan 4.340 nan 0.000 0.281 63 L C -1.882 174.990 176.870 0.003 0.000 1.085 63 L CA -0.048 54.799 54.840 0.011 0.000 0.813 63 L CB 0.894 42.958 42.059 0.009 0.000 1.157 63 L HN 0.303 8.537 8.230 0.006 0.000 0.436 64 I N 5.119 125.695 120.570 0.010 0.000 2.647 64 I HA 0.434 nan 4.170 nan 0.000 0.295 64 I C -1.839 174.290 176.117 0.020 0.000 1.078 64 I CA -1.076 60.229 61.300 0.007 0.000 1.048 64 I CB 3.601 41.604 38.000 0.006 0.000 1.239 64 I HN 0.721 8.940 8.210 0.017 0.000 0.421 65 E N 4.836 125.049 120.200 0.021 0.000 2.129 65 E HA 0.644 nan 4.350 nan 0.000 0.268 65 E C -1.188 175.439 176.600 0.045 0.000 0.900 65 E CA -1.236 55.187 56.400 0.038 0.000 0.755 65 E CB 2.131 31.849 29.700 0.029 0.000 1.117 65 E HN 0.533 8.900 8.360 0.011 0.000 0.410 66 I N 4.176 124.787 120.570 0.069 0.000 2.355 66 I HA 0.335 nan 4.170 nan 0.000 0.288 66 I C -0.084 176.099 176.117 0.110 0.000 0.999 66 I CA -0.841 60.491 61.300 0.052 0.000 1.163 66 I CB 0.589 38.593 38.000 0.008 0.000 1.316 66 I HN 0.688 8.859 8.210 0.100 0.099 0.454 67 C N 8.140 127.494 119.300 0.089 0.000 0.168 67 C HA -0.313 nan 4.460 nan 0.000 0.017 67 C C 0.596 175.676 174.990 0.150 0.000 0.171 67 C CA 2.547 61.644 59.018 0.132 0.000 0.499 67 C CB -0.332 27.513 27.740 0.175 0.000 3.212 67 C HN 1.091 9.352 8.230 0.053 0.000 1.118 68 G N 2.939 111.834 108.800 0.158 0.000 4.178 68 G HA2 0.172 nan 3.960 nan 0.000 0.287 68 G HA3 0.172 nan 3.960 nan 0.000 0.287 68 G C -1.269 173.528 174.900 -0.172 0.000 1.293 68 G CA -0.281 44.799 45.100 -0.033 0.000 1.393 68 G HN 0.211 8.651 8.290 0.250 0.000 0.623 69 H N -0.474 118.596 119.070 -0.001 0.000 2.717 69 H HA 0.231 nan 4.556 nan 0.000 0.366 69 H C -1.510 173.818 175.328 0.000 0.000 1.132 69 H CA -1.294 54.754 56.048 0.000 0.000 1.180 69 H CB 3.342 33.104 29.762 0.001 0.000 1.678 69 H HN -0.604 7.761 8.280 0.244 0.061 0.537 70 K N 2.260 122.726 120.400 0.110 0.000 2.123 70 K HA 0.757 nan 4.320 nan 0.000 0.259 70 K C -1.461 175.179 176.600 0.066 0.000 0.960 70 K CA -0.982 55.346 56.287 0.068 0.000 0.872 70 K CB 2.007 34.529 32.500 0.037 0.000 1.079 70 K HN 0.302 8.610 8.250 0.096 0.000 0.440 71 A N 2.876 125.723 122.820 0.046 0.000 2.566 71 A HA 0.657 nan 4.320 nan 0.000 0.292 71 A C -2.611 174.989 177.584 0.027 0.000 1.112 71 A CA -1.312 50.745 52.037 0.035 0.000 0.707 71 A CB 3.940 22.956 19.000 0.025 0.000 1.302 71 A HN 1.032 9.205 8.150 0.039 0.000 0.409 72 I N -0.082 120.503 120.570 0.026 0.000 2.534 72 I HA 0.555 nan 4.170 nan 0.000 0.288 72 I C -1.298 174.837 176.117 0.030 0.000 1.077 72 I CA -1.342 59.974 61.300 0.027 0.000 1.051 72 I CB 3.359 41.375 38.000 0.027 0.000 1.234 72 I HN 0.035 8.579 8.210 0.025 -0.320 0.425 73 G N 7.206 116.028 108.800 0.036 0.000 2.340 73 G HA2 0.222 nan 3.960 nan 0.000 0.299 73 G HA3 0.222 nan 3.960 nan 0.000 0.299 73 G C -2.405 172.530 174.900 0.057 0.000 1.291 73 G CA 0.145 45.269 45.100 0.041 0.000 0.841 73 G HN 0.309 8.515 8.290 0.036 0.106 0.500 74 T N 2.731 117.321 114.554 0.060 0.000 2.870 74 T HA 0.348 nan 4.350 nan 0.000 0.300 74 T C -0.600 174.149 174.700 0.082 0.000 0.989 74 T CA 1.235 63.384 62.100 0.083 0.000 1.139 74 T CB -0.096 68.813 68.868 0.068 0.000 0.920 74 T HN 0.223 8.493 8.240 0.049 0.000 0.537 75 V N 2.392 122.378 119.914 0.120 0.000 2.823 75 V HA 0.994 nan 4.120 nan 0.000 0.312 75 V C -1.996 174.192 176.094 0.156 0.000 1.072 75 V CA -2.461 59.900 62.300 0.101 0.000 0.937 75 V CB 3.255 35.111 31.823 0.055 0.000 1.013 75 V HN 0.522 8.816 8.190 0.175 0.000 0.430 76 L N 4.797 126.081 121.223 0.102 0.000 2.313 76 L HA 0.768 nan 4.340 nan 0.000 0.283 76 L C -1.325 175.589 176.870 0.073 0.000 1.013 76 L CA -1.477 53.422 54.840 0.097 0.000 0.816 76 L CB 1.391 43.482 42.059 0.053 0.000 1.236 76 L HN 0.238 8.508 8.230 0.066 0.000 0.419 77 V N 4.149 124.113 119.914 0.083 0.000 2.581 77 V HA 0.806 nan 4.120 nan 0.000 0.303 77 V C -1.117 174.961 176.094 -0.027 0.000 1.041 77 V CA -1.790 60.524 62.300 0.023 0.000 0.907 77 V CB 2.123 33.971 31.823 0.042 0.000 0.994 77 V HN 0.914 9.057 8.190 0.107 0.111 0.442 78 G N 2.475 111.252 108.800 -0.039 0.000 2.321 78 G HA2 0.292 nan 3.960 nan 0.000 0.296 78 G HA3 0.292 nan 3.960 nan 0.000 0.296 78 G C -3.632 171.242 174.900 -0.043 0.000 1.287 78 G CA 0.950 46.023 45.100 -0.045 0.000 0.846 78 G HN 0.753 9.023 8.290 -0.034 0.000 0.508 79 P HA 0.188 nan 4.420 nan 0.000 0.225 79 P C -1.625 175.640 177.300 -0.058 0.000 1.830 79 P CA -0.872 62.199 63.100 -0.049 0.000 1.051 79 P CB -1.393 30.284 31.700 -0.040 0.000 1.929 80 T N 2.812 117.329 114.554 -0.062 0.000 2.928 80 T HA 0.394 nan 4.350 nan 0.000 0.284 80 T C -1.150 173.463 174.700 -0.146 0.000 1.008 80 T CA -3.422 58.631 62.100 -0.079 0.000 1.057 80 T CB 1.028 69.875 68.868 -0.035 0.000 1.018 80 T HN -0.437 7.724 8.240 -0.054 0.046 0.493 81 P HA 0.069 nan 4.420 nan 0.000 0.225 81 P C -1.230 175.650 177.300 -0.700 0.000 1.156 81 P CA 1.060 63.839 63.100 -0.535 0.000 0.787 81 P CB 0.450 31.689 31.700 -0.768 0.000 0.802 82 F N -4.312 115.626 119.950 -0.020 0.000 2.613 82 F HA 0.120 nan 4.527 nan 0.000 0.310 82 F C -1.862 173.926 175.800 -0.021 0.000 1.085 82 F CA -2.258 55.730 58.000 -0.019 0.000 0.945 82 F CB 3.353 42.342 39.000 -0.019 0.000 1.298 82 F HN -0.836 7.364 8.300 -0.106 0.036 0.455 83 N N 0.745 119.573 118.700 0.214 0.000 2.488 83 N HA 0.420 nan 4.740 nan 0.000 0.274 83 N C -1.301 174.262 175.510 0.089 0.000 1.111 83 N CA 0.736 53.846 53.050 0.100 0.000 0.974 83 N CB 0.782 39.305 38.487 0.059 0.000 1.089 83 N HN 0.567 9.100 8.380 0.255 0.000 0.465 84 I N 3.659 124.264 120.570 0.057 0.000 2.436 84 I HA 0.595 nan 4.170 nan 0.000 0.289 84 I C -1.118 175.007 176.117 0.014 0.000 1.010 84 I CA -1.920 59.402 61.300 0.037 0.000 1.098 84 I CB 1.645 39.669 38.000 0.040 0.000 1.266 84 I HN 0.944 9.074 8.210 0.046 0.107 0.434 85 I N 7.486 128.056 120.570 -0.000 0.000 2.304 85 I HA 0.389 nan 4.170 nan 0.000 0.291 85 I C -0.899 175.211 176.117 -0.011 0.000 1.018 85 I CA -2.423 58.873 61.300 -0.007 0.000 1.260 85 I CB -0.955 37.035 38.000 -0.017 0.000 1.390 85 I HN 0.989 9.195 8.210 -0.007 0.000 0.475 86 G N 5.052 113.848 108.800 -0.007 0.000 2.753 86 G HA2 0.627 nan 3.960 nan 0.000 0.285 86 G HA3 0.627 nan 3.960 nan 0.000 0.285 86 G C 0.236 175.130 174.900 -0.010 0.000 1.344 86 G CA -1.553 43.542 45.100 -0.009 0.000 1.050 86 G HN -0.093 8.196 8.290 -0.002 0.000 0.532 87 R N 0.073 120.568 120.500 -0.009 0.000 2.148 87 R HA -0.423 nan 4.340 nan 0.000 0.227 87 R C 2.641 178.938 176.300 -0.004 0.000 1.103 87 R CA 3.853 59.948 56.100 -0.008 0.000 0.983 87 R CB -0.106 30.190 30.300 -0.006 0.000 0.874 87 R HN 0.827 8.980 8.270 -0.008 0.112 0.451 88 N N 0.154 118.854 118.700 0.001 0.000 2.137 88 N HA -0.303 nan 4.740 nan 0.000 0.190 88 N C 1.218 176.730 175.510 0.003 0.000 1.017 88 N CA 3.020 56.073 53.050 0.005 0.000 0.859 88 N CB -0.709 37.785 38.487 0.013 0.000 1.002 88 N HN 0.123 8.504 8.380 0.002 0.000 0.428 89 L N -2.532 118.690 121.223 -0.002 0.000 2.408 89 L HA 0.098 nan 4.340 nan 0.000 0.215 89 L C 1.471 178.328 176.870 -0.022 0.000 1.081 89 L CA 1.202 56.038 54.840 -0.007 0.000 0.840 89 L CB 0.436 42.492 42.059 -0.005 0.000 1.002 89 L HN -0.703 7.517 8.230 -0.003 0.008 0.468 90 L N -0.500 120.708 121.223 -0.026 0.000 2.131 90 L HA -0.443 nan 4.340 nan 0.000 0.210 90 L C 1.839 178.688 176.870 -0.036 0.000 1.092 90 L CA 3.706 58.522 54.840 -0.041 0.000 0.759 90 L CB -0.731 41.307 42.059 -0.035 0.000 0.903 90 L HN -0.226 7.992 8.230 -0.019 0.000 0.435 91 T N -3.874 110.668 114.554 -0.020 0.000 2.867 91 T HA -0.310 nan 4.350 nan 0.000 0.268 91 T C 2.898 177.590 174.700 -0.012 0.000 1.057 91 T CA 3.401 65.493 62.100 -0.014 0.000 1.136 91 T CB -0.725 68.140 68.868 -0.005 0.000 0.874 91 T HN 0.119 8.343 8.240 -0.015 0.007 0.466 92 Q N 1.779 121.572 119.800 -0.012 0.000 2.137 92 Q HA -0.106 nan 4.340 nan 0.000 0.198 92 Q C 1.549 177.545 176.000 -0.007 0.000 0.960 92 Q CA 2.452 58.254 55.803 -0.002 0.000 0.847 92 Q CB 0.419 29.160 28.738 0.006 0.000 0.915 92 Q HN -0.344 7.769 8.270 -0.014 0.149 0.448 93 I N -8.568 111.974 120.570 -0.046 0.000 3.749 93 I HA 0.034 nan 4.170 nan 0.000 0.314 93 I C 0.259 176.317 176.117 -0.098 0.000 1.267 93 I CA -0.398 60.840 61.300 -0.104 0.000 1.169 93 I CB -0.428 37.407 38.000 -0.276 0.000 1.009 93 I HN -0.578 7.600 8.210 -0.053 0.000 0.444 94 G N -0.041 108.732 108.800 -0.045 0.000 2.176 94 G HA2 -0.366 nan 3.960 nan 0.000 0.252 94 G HA3 -0.366 nan 3.960 nan 0.000 0.252 94 G C -0.303 174.573 174.900 -0.039 0.000 1.024 94 G CA 0.256 45.340 45.100 -0.027 0.000 0.755 94 G HN -0.615 7.458 8.290 -0.031 0.198 0.507 95 C N -0.053 119.215 119.300 -0.054 0.000 2.585 95 C HA 0.105 nan 4.460 nan 0.000 0.406 95 C C 0.177 175.152 174.990 -0.024 0.000 1.312 95 C CA 0.840 59.828 59.018 -0.049 0.000 1.924 95 C CB -0.351 27.351 27.740 -0.063 0.000 2.578 95 C HN -0.077 8.119 8.230 -0.057 0.000 0.580 96 T N 7.697 122.243 114.554 -0.015 0.000 2.912 96 T HA 0.170 nan 4.350 nan 0.000 0.288 96 T C -1.328 173.378 174.700 0.010 0.000 1.030 96 T CA -0.399 61.701 62.100 -0.001 0.000 1.020 96 T CB 1.865 70.733 68.868 -0.001 0.000 1.056 96 T HN 0.130 8.360 8.240 -0.017 0.000 0.480 97 L N 2.917 124.157 121.223 0.028 0.000 2.317 97 L HA 0.338 nan 4.340 nan 0.000 0.281 97 L C -0.752 176.171 176.870 0.089 0.000 1.024 97 L CA -0.607 54.269 54.840 0.059 0.000 0.810 97 L CB 1.664 43.766 42.059 0.070 0.000 1.240 97 L HN 0.226 8.472 8.230 0.027 0.000 0.427 98 N N 2.831 121.600 118.700 0.116 0.000 2.336 98 N HA 0.260 nan 4.740 nan 0.000 0.290 98 N C -1.597 174.047 175.510 0.224 0.000 1.058 98 N CA 0.435 53.547 53.050 0.103 0.000 0.865 98 N CB 2.084 40.592 38.487 0.035 0.000 1.581 98 N HN 0.178 8.619 8.380 0.101 0.000 0.480 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 99 F HN 0.000 8.226 8.300 -0.123 0.000 0.574