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 3jvy_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIARNLL 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 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.118 63.100 0.029 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 1.067 120.877 119.800 0.016 0.000 2.348 2 Q HA 0.649 4.988 4.340 -0.001 0.000 0.265 2 Q C -1.116 174.893 176.000 0.015 0.000 0.998 2 Q CA -0.634 55.176 55.803 0.011 0.000 0.831 2 Q CB 0.869 29.616 28.738 0.014 0.000 1.251 2 Q HN 0.410 nan 8.270 nan 0.000 0.456 3 I N 4.120 124.693 120.570 0.006 0.000 2.355 3 I HA 0.271 4.440 4.170 -0.001 0.000 0.288 3 I C 0.553 176.665 176.117 -0.007 0.000 0.999 3 I CA -0.649 60.656 61.300 0.008 0.000 1.163 3 I CB 1.715 39.716 38.000 0.003 0.000 1.316 3 I HN 0.679 nan 8.210 nan 0.000 0.454 4 T N 3.410 117.968 114.554 0.006 0.000 2.770 4 T HA 0.492 4.841 4.350 -0.001 0.000 0.281 4 T C 0.448 175.105 174.700 -0.071 0.000 0.981 4 T CA -0.571 61.493 62.100 -0.060 0.000 0.955 4 T CB 1.241 70.080 68.868 -0.049 0.000 1.060 4 T HN 0.485 nan 8.240 nan 0.000 0.531 5 L N -0.703 120.400 121.223 -0.200 0.000 3.168 5 L HA 0.335 4.674 4.340 -0.001 0.000 0.277 5 L C 1.203 178.026 176.870 -0.079 0.000 1.245 5 L CA -0.542 54.219 54.840 -0.132 0.000 1.035 5 L CB -0.130 41.828 42.059 -0.168 0.000 1.399 5 L HN 0.763 nan 8.230 nan 0.000 0.580 6 W N 1.453 122.748 121.300 -0.008 0.000 2.363 6 W HA -0.122 4.537 4.660 -0.001 0.000 0.296 6 W C 1.038 177.551 176.519 -0.009 0.000 1.212 6 W CA 0.509 57.849 57.345 -0.008 0.000 1.260 6 W CB 0.229 29.685 29.460 -0.005 0.000 1.131 6 W HN 0.044 nan 8.180 nan 0.000 0.530 7 K N -0.716 119.812 120.400 0.213 0.000 2.346 7 K HA 0.423 4.743 4.320 -0.001 0.000 0.238 7 K C -0.341 176.298 176.600 0.065 0.000 1.039 7 K CA -1.105 55.253 56.287 0.119 0.000 0.861 7 K CB 1.005 33.563 32.500 0.097 0.000 1.278 7 K HN -0.347 nan 8.250 nan 0.000 0.460 8 R N 2.093 122.619 120.500 0.044 0.000 2.522 8 R HA 0.054 4.394 4.340 -0.001 0.000 0.284 8 R C -2.012 174.301 176.300 0.021 0.000 1.032 8 R CA -1.176 54.938 56.100 0.023 0.000 1.049 8 R CB -0.062 30.248 30.300 0.016 0.000 0.956 8 R HN 0.350 nan 8.270 nan 0.000 0.422 9 P HA 0.077 nan 4.420 nan 0.000 0.252 9 P C -0.679 176.625 177.300 0.006 0.000 1.727 9 P CA 0.218 63.322 63.100 0.008 0.000 1.134 9 P CB 0.150 31.848 31.700 -0.004 0.000 1.876 10 L N 3.399 124.629 121.223 0.011 0.000 2.334 10 L HA 0.566 4.906 4.340 -0.001 0.000 0.277 10 L C 0.815 177.691 176.870 0.010 0.000 1.075 10 L CA -0.853 53.992 54.840 0.009 0.000 0.804 10 L CB 1.664 43.729 42.059 0.010 0.000 1.174 10 L HN 0.133 nan 8.230 nan 0.000 0.438 11 V N -1.091 118.828 119.914 0.008 0.000 3.130 11 V HA 0.583 4.703 4.120 -0.001 0.000 0.310 11 V C -0.230 175.871 176.094 0.011 0.000 1.158 11 V CA -0.705 61.602 62.300 0.012 0.000 1.029 11 V CB 1.835 33.666 31.823 0.014 0.000 1.057 11 V HN 0.641 nan 8.190 nan 0.000 0.436 12 T N 3.826 118.389 114.554 0.015 0.000 2.856 12 T HA 0.705 5.054 4.350 -0.001 0.000 0.292 12 T C -0.030 174.678 174.700 0.014 0.000 0.980 12 T CA 0.072 62.178 62.100 0.011 0.000 1.091 12 T CB 0.621 69.496 68.868 0.011 0.000 0.936 12 T HN 0.958 nan 8.240 nan 0.000 0.503 13 I N -0.426 120.148 120.570 0.008 0.000 2.892 13 I HA 0.755 4.924 4.170 -0.001 0.000 0.306 13 I C -0.736 175.382 176.117 0.002 0.000 1.078 13 I CA -1.256 60.048 61.300 0.008 0.000 1.032 13 I CB 2.269 40.271 38.000 0.003 0.000 1.229 13 I HN 0.348 nan 8.210 nan 0.000 0.435 14 K N 5.093 125.494 120.400 0.002 0.000 2.413 14 K HA 0.705 5.024 4.320 -0.001 0.000 0.257 14 K C -1.743 174.851 176.600 -0.010 0.000 0.946 14 K CA -0.705 55.579 56.287 -0.005 0.000 0.823 14 K CB 2.133 34.632 32.500 -0.002 0.000 1.109 14 K HN 0.806 nan 8.250 nan 0.000 0.427 15 I N 2.283 122.841 120.570 -0.020 0.000 2.644 15 I HA 0.333 4.502 4.170 -0.001 0.000 0.291 15 I C 0.340 176.432 176.117 -0.043 0.000 1.180 15 I CA 0.028 61.309 61.300 -0.031 0.000 1.040 15 I CB 1.814 39.791 38.000 -0.039 0.000 1.255 15 I HN 0.849 nan 8.210 nan 0.000 0.422 16 G N 4.613 113.384 108.800 -0.048 0.000 2.321 16 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.287 16 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.287 16 G C 1.070 175.948 174.900 -0.037 0.000 1.018 16 G CA 0.660 45.728 45.100 -0.053 0.000 0.855 16 G HN 2.152 nan 8.290 nan 0.000 0.507 17 G N -2.212 106.573 108.800 -0.026 0.000 2.176 17 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.253 17 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.253 17 G C 0.207 175.096 174.900 -0.019 0.000 0.979 17 G CA 1.022 46.111 45.100 -0.019 0.000 0.641 17 G HN 1.143 nan 8.290 nan 0.000 0.530 18 Q N -0.404 119.382 119.800 -0.023 0.000 2.274 18 Q HA 0.696 5.036 4.340 -0.001 0.000 0.260 18 Q C 0.011 176.000 176.000 -0.017 0.000 0.974 18 Q CA -0.757 55.033 55.803 -0.021 0.000 0.876 18 Q CB 1.992 30.714 28.738 -0.028 0.000 1.297 18 Q HN 0.314 nan 8.270 nan 0.000 0.446 19 L N 2.597 123.813 121.223 -0.013 0.000 2.305 19 L HA 0.448 4.787 4.340 -0.001 0.000 0.281 19 L C -0.221 176.643 176.870 -0.010 0.000 1.085 19 L CA -0.002 54.832 54.840 -0.009 0.000 0.813 19 L CB 0.644 42.700 42.059 -0.006 0.000 1.157 19 L HN 0.455 nan 8.230 nan 0.000 0.436 20 K N 2.348 122.743 120.400 -0.009 0.000 2.512 20 K HA 0.333 4.653 4.320 -0.001 0.000 0.263 20 K C -1.148 175.449 176.600 -0.005 0.000 0.966 20 K CA -0.869 55.412 56.287 -0.010 0.000 0.851 20 K CB 2.777 35.268 32.500 -0.015 0.000 1.395 20 K HN 0.505 nan 8.250 nan 0.000 0.440 21 E N 1.368 121.565 120.200 -0.005 0.000 2.266 21 E HA 0.608 4.957 4.350 -0.001 0.000 0.277 21 E C -1.473 175.125 176.600 -0.003 0.000 1.018 21 E CA -0.583 55.816 56.400 -0.002 0.000 0.840 21 E CB 1.473 31.172 29.700 -0.001 0.000 1.082 21 E HN 0.617 nan 8.360 nan 0.000 0.395 22 A N 3.740 126.559 122.820 -0.001 0.000 2.572 22 A HA 0.471 4.790 4.320 -0.001 0.000 0.295 22 A C -1.701 175.882 177.584 -0.003 0.000 1.072 22 A CA -0.820 51.215 52.037 -0.004 0.000 0.691 22 A CB 1.452 20.449 19.000 -0.004 0.000 1.291 22 A HN 0.581 nan 8.150 nan 0.000 0.404 23 L N 1.444 122.664 121.223 -0.005 0.000 2.292 23 L HA 0.571 4.911 4.340 -0.001 0.000 0.284 23 L C -0.730 176.135 176.870 -0.008 0.000 1.065 23 L CA -0.240 54.597 54.840 -0.006 0.000 0.806 23 L CB 0.716 42.771 42.059 -0.007 0.000 1.175 23 L HN 0.578 nan 8.230 nan 0.000 0.431 24 L N 5.025 126.242 121.223 -0.009 0.000 2.325 24 L HA 0.300 4.639 4.340 -0.001 0.000 0.284 24 L C -0.550 176.311 176.870 -0.015 0.000 1.089 24 L CA -0.064 54.768 54.840 -0.013 0.000 0.836 24 L CB 0.394 42.443 42.059 -0.016 0.000 1.184 24 L HN 0.595 nan 8.230 nan 0.000 0.444 25 D N 1.826 122.217 120.400 -0.015 0.000 2.440 25 D HA 0.106 4.746 4.640 -0.001 0.000 0.252 25 D C 1.128 177.418 176.300 -0.016 0.000 1.180 25 D CA -0.393 53.597 54.000 -0.017 0.000 0.894 25 D CB 1.493 42.283 40.800 -0.017 0.000 1.111 25 D HN 0.565 nan 8.370 nan 0.000 0.544 26 T N -0.245 114.299 114.554 -0.016 0.000 3.007 26 T HA 0.020 4.370 4.350 -0.001 0.000 0.270 26 T C 1.685 176.377 174.700 -0.013 0.000 1.107 26 T CA 0.724 62.817 62.100 -0.012 0.000 1.118 26 T CB 0.056 68.919 68.868 -0.009 0.000 0.889 26 T HN 0.302 nan 8.240 nan 0.000 0.506 27 G N 0.565 109.354 108.800 -0.018 0.000 2.985 27 G HA2 0.512 4.471 3.960 -0.001 0.000 0.209 27 G HA3 0.512 4.471 3.960 -0.001 0.000 0.209 27 G C 0.397 175.284 174.900 -0.022 0.000 1.165 27 G CA 0.045 45.132 45.100 -0.021 0.000 0.776 27 G HN 0.829 nan 8.290 nan 0.000 0.541 28 A N 0.133 122.942 122.820 -0.018 0.000 2.330 28 A HA 0.589 4.908 4.320 -0.001 0.000 0.327 28 A C 0.484 178.062 177.584 -0.009 0.000 1.155 28 A CA -0.520 51.506 52.037 -0.018 0.000 0.803 28 A CB 1.193 20.183 19.000 -0.017 0.000 1.208 28 A HN 0.016 nan 8.150 nan 0.000 0.477 29 D N 0.521 120.918 120.400 -0.006 0.000 2.120 29 D HA 0.030 4.670 4.640 -0.001 0.000 0.202 29 D C -0.365 175.939 176.300 0.008 0.000 0.972 29 D CA 1.452 55.453 54.000 0.002 0.000 0.837 29 D CB 0.247 41.051 40.800 0.007 0.000 0.989 29 D HN 0.553 nan 8.370 nan 0.000 0.469 30 D N -0.310 120.096 120.400 0.010 0.000 2.619 30 D HA 0.224 4.863 4.640 -0.001 0.000 0.241 30 D C -0.530 175.779 176.300 0.016 0.000 1.087 30 D CA -0.306 53.705 54.000 0.018 0.000 0.851 30 D CB 1.971 42.788 40.800 0.029 0.000 1.474 30 D HN -0.267 nan 8.370 nan 0.000 0.478 31 T N 0.904 115.469 114.554 0.019 0.000 2.916 31 T HA 0.327 4.676 4.350 -0.001 0.000 0.303 31 T C 0.116 174.827 174.700 0.018 0.000 1.025 31 T CA -0.120 61.989 62.100 0.014 0.000 1.142 31 T CB 0.493 69.370 68.868 0.015 0.000 0.947 31 T HN 0.030 nan 8.240 nan 0.000 0.544 32 V N 5.001 124.920 119.914 0.009 0.000 2.577 32 V HA 0.562 4.682 4.120 -0.001 0.000 0.303 32 V C -0.238 175.855 176.094 -0.001 0.000 1.042 32 V CA -0.873 61.432 62.300 0.009 0.000 0.872 32 V CB 1.903 33.728 31.823 0.004 0.000 0.998 32 V HN 0.810 nan 8.190 nan 0.000 0.423 33 I N 2.228 122.795 120.570 -0.004 0.000 2.646 33 I HA 0.513 4.682 4.170 -0.001 0.000 0.299 33 I C 0.477 176.582 176.117 -0.021 0.000 1.036 33 I CA -0.548 60.742 61.300 -0.017 0.000 1.074 33 I CB 2.250 40.233 38.000 -0.029 0.000 1.258 33 I HN 0.730 nan 8.210 nan 0.000 0.430 34 E N 4.569 124.755 120.200 -0.024 0.000 2.438 34 E HA -0.001 4.349 4.350 -0.001 0.000 0.261 34 E C -0.480 176.098 176.600 -0.036 0.000 1.103 34 E CA -0.259 56.126 56.400 -0.025 0.000 0.959 34 E CB 0.366 30.053 29.700 -0.022 0.000 0.958 34 E HN 0.381 nan 8.360 nan 0.000 0.447 35 E N 1.885 122.064 120.200 -0.036 0.000 2.558 35 E HA -0.049 4.300 4.350 -0.001 0.000 0.255 35 E C 0.020 176.588 176.600 -0.054 0.000 0.968 35 E CA 0.963 57.334 56.400 -0.047 0.000 0.939 35 E CB 0.126 29.801 29.700 -0.041 0.000 0.921 35 E HN 0.389 nan 8.360 nan 0.000 0.477 36 M N -0.623 118.933 119.600 -0.074 0.000 2.732 36 M HA 0.333 4.812 4.480 -0.001 0.000 0.272 36 M C -0.659 175.571 176.300 -0.116 0.000 1.203 36 M CA -0.944 54.305 55.300 -0.085 0.000 0.841 36 M CB 1.913 34.458 32.600 -0.091 0.000 1.685 36 M HN 0.130 nan 8.290 nan 0.000 0.492 37 S N 1.315 116.953 115.700 -0.104 0.000 2.537 37 S HA 0.764 5.233 4.470 -0.001 0.000 0.275 37 S C -0.948 173.534 174.600 -0.198 0.000 1.272 37 S CA -0.544 57.588 58.200 -0.113 0.000 1.050 37 S CB 0.286 63.456 63.200 -0.050 0.000 0.961 37 S HN 0.617 nan 8.310 nan 0.000 0.496 38 L N 4.750 125.775 121.223 -0.329 0.000 2.354 38 L HA 0.607 4.947 4.340 -0.001 0.000 0.264 38 L C -2.184 174.606 176.870 -0.135 0.000 1.008 38 L CA -2.401 52.201 54.840 -0.398 0.000 0.819 38 L CB 2.205 43.744 42.059 -0.867 0.000 1.339 38 L HN 0.525 nan 8.230 nan 0.000 0.420 39 P HA 0.495 nan 4.420 nan 0.000 0.277 39 P C -0.050 177.380 177.300 0.216 0.000 1.240 39 P CA 0.093 63.249 63.100 0.092 0.000 0.798 39 P CB 1.206 32.937 31.700 0.052 0.000 0.979 40 G N 0.844 109.784 108.800 0.233 0.000 2.549 40 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.404 40 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.404 40 G C -0.863 174.202 174.900 0.275 0.000 1.292 40 G CA -0.940 44.293 45.100 0.222 0.000 0.935 40 G HN 0.648 nan 8.290 nan 0.000 0.512 41 R N -0.265 120.326 120.500 0.151 0.000 2.577 41 R HA 0.630 4.969 4.340 -0.001 0.000 0.269 41 R C 0.349 176.655 176.300 0.010 0.000 1.084 41 R CA 0.356 56.467 56.100 0.018 0.000 1.163 41 R CB 0.709 30.970 30.300 -0.065 0.000 1.100 41 R HN 0.770 nan 8.270 nan 0.000 0.547 42 W N 0.149 121.290 121.300 -0.266 0.000 3.042 42 W HA 0.508 5.169 4.660 0.000 0.000 0.342 42 W C -1.533 174.834 176.519 -0.253 0.000 1.240 42 W CA -1.025 56.046 57.345 -0.458 0.000 1.166 42 W CB 0.793 29.637 29.460 -1.027 0.000 1.469 42 W HN 0.519 nan 8.180 nan 0.000 0.579 43 K N 0.744 121.201 120.400 0.096 0.000 2.512 43 K HA 0.617 4.936 4.320 -0.001 0.000 0.263 43 K C -3.031 173.737 176.600 0.280 0.000 0.966 43 K CA -1.817 54.479 56.287 0.015 0.000 0.851 43 K CB 2.460 34.918 32.500 -0.069 0.000 1.395 43 K HN -0.021 nan 8.250 nan 0.000 0.440 44 P HA 0.230 nan 4.420 nan 0.000 0.277 44 P C -1.313 176.064 177.300 0.129 0.000 1.240 44 P CA -0.306 62.942 63.100 0.246 0.000 0.798 44 P CB 0.954 32.783 31.700 0.216 0.000 0.979 45 K N 1.505 121.972 120.400 0.110 0.000 2.551 45 K HA 0.538 4.858 4.320 -0.001 0.000 0.269 45 K C -1.159 175.501 176.600 0.099 0.000 0.949 45 K CA -0.728 55.613 56.287 0.090 0.000 0.849 45 K CB 1.562 34.114 32.500 0.088 0.000 1.411 45 K HN 0.336 nan 8.250 nan 0.000 0.432 46 M N 4.844 124.514 119.600 0.117 0.000 2.364 46 M HA 0.459 4.938 4.480 -0.001 0.000 0.334 46 M C -0.337 176.141 176.300 0.297 0.000 1.107 46 M CA -0.777 54.638 55.300 0.191 0.000 0.988 46 M CB 1.038 33.722 32.600 0.140 0.000 1.673 46 M HN 0.595 nan 8.290 nan 0.000 0.441 47 I N -0.570 120.172 120.570 0.287 0.000 2.730 47 I HA 1.039 5.209 4.170 -0.001 0.000 0.298 47 I C -0.301 175.719 176.117 -0.161 0.000 1.089 47 I CA -0.762 60.616 61.300 0.129 0.000 1.041 47 I CB 2.500 40.522 38.000 0.037 0.000 1.235 47 I HN 0.651 nan 8.210 nan 0.000 0.423 48 G N 1.843 110.279 108.800 -0.607 0.000 2.612 48 G HA2 0.812 4.771 3.960 -0.001 0.000 0.298 48 G HA3 0.812 4.771 3.960 -0.001 0.000 0.298 48 G C -0.881 173.642 174.900 -0.627 0.000 1.336 48 G CA -0.432 43.889 45.100 -1.297 0.000 0.953 48 G HN 1.140 nan 8.290 nan 0.000 0.482 49 G N -0.559 107.961 108.800 -0.466 0.000 2.726 49 G HA2 0.459 4.418 3.960 -0.001 0.000 0.198 49 G HA3 0.459 4.418 3.960 -0.001 0.000 0.198 49 G C -0.775 174.022 174.900 -0.172 0.000 1.195 49 G CA -0.865 44.085 45.100 -0.249 0.000 0.951 49 G HN 0.724 nan 8.290 nan 0.000 0.532 50 I N 1.818 122.325 120.570 -0.105 0.000 2.710 50 I HA 0.299 4.468 4.170 -0.001 0.000 0.286 50 I C 1.606 177.687 176.117 -0.059 0.000 1.181 50 I CA 2.014 63.274 61.300 -0.067 0.000 1.430 50 I CB 0.871 38.842 38.000 -0.047 0.000 1.367 50 I HN 1.247 nan 8.210 nan 0.000 0.577 51 G N 3.623 112.402 108.800 -0.034 0.000 2.225 51 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.254 51 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.254 51 G C 0.540 175.439 174.900 -0.002 0.000 0.988 51 G CA -0.063 45.028 45.100 -0.015 0.000 0.625 51 G HN 1.578 nan 8.290 nan 0.000 0.527 52 G N -1.474 107.306 108.800 -0.033 0.000 2.342 52 G HA2 0.381 4.340 3.960 -0.001 0.000 0.220 52 G HA3 0.381 4.340 3.960 -0.001 0.000 0.220 52 G C -0.557 174.298 174.900 -0.075 0.000 1.243 52 G CA -0.152 44.970 45.100 0.035 0.000 1.083 52 G HN 1.113 nan 8.290 nan 0.000 0.500 53 F N 0.707 120.660 119.950 0.004 0.000 2.507 53 F HA 0.814 5.341 4.527 -0.001 0.000 0.327 53 F C 1.007 176.811 175.800 0.005 0.000 1.068 53 F CA -0.406 57.597 58.000 0.006 0.000 0.965 53 F CB 1.845 40.849 39.000 0.007 0.000 1.192 53 F HN 0.646 nan 8.300 nan 0.000 0.476 54 I N -0.546 120.128 120.570 0.173 0.000 2.785 54 I HA 0.563 4.732 4.170 -0.001 0.000 0.302 54 I C -1.054 175.136 176.117 0.121 0.000 1.069 54 I CA -1.087 60.280 61.300 0.111 0.000 1.045 54 I CB 2.154 40.183 38.000 0.049 0.000 1.236 54 I HN 0.480 nan 8.210 nan 0.000 0.429 55 K N 4.562 125.012 120.400 0.082 0.000 2.201 55 K HA 0.648 4.967 4.320 -0.001 0.000 0.278 55 K C -0.833 175.792 176.600 0.042 0.000 1.027 55 K CA -0.566 55.762 56.287 0.070 0.000 0.909 55 K CB 1.507 34.040 32.500 0.054 0.000 1.062 55 K HN 0.698 nan 8.250 nan 0.000 0.465 56 V N 0.760 120.701 119.914 0.046 0.000 3.074 56 V HA 0.618 4.738 4.120 -0.001 0.000 0.314 56 V C -0.880 175.217 176.094 0.005 0.000 1.117 56 V CA -1.270 61.041 62.300 0.019 0.000 1.014 56 V CB 1.725 33.572 31.823 0.041 0.000 1.057 56 V HN 0.784 nan 8.190 nan 0.000 0.438 57 R N 1.607 122.071 120.500 -0.061 0.000 2.312 57 R HA 0.460 4.799 4.340 -0.001 0.000 0.311 57 R C -0.559 175.754 176.300 0.022 0.000 1.004 57 R CA -0.413 55.612 56.100 -0.125 0.000 0.902 57 R CB 1.574 31.531 30.300 -0.571 0.000 1.073 57 R HN 0.885 nan 8.270 nan 0.000 0.457 58 Q N 3.472 123.310 119.800 0.064 0.000 2.331 58 Q HA 0.199 4.538 4.340 -0.001 0.000 0.257 58 Q C -1.453 174.571 176.000 0.040 0.000 0.957 58 Q CA -0.446 55.413 55.803 0.093 0.000 0.923 58 Q CB 0.722 29.514 28.738 0.090 0.000 1.212 58 Q HN 0.501 nan 8.270 nan 0.000 0.443 59 Y N 2.231 122.603 120.300 0.119 0.000 2.377 59 Y HA 0.332 4.882 4.550 -0.001 0.000 0.339 59 Y C -0.092 175.857 175.900 0.080 0.000 1.011 59 Y CA -0.736 57.437 58.100 0.122 0.000 1.093 59 Y CB 1.513 40.029 38.460 0.093 0.000 1.201 59 Y HN 0.588 nan 8.280 nan 0.000 0.455 60 D N 1.662 122.185 120.400 0.205 0.000 2.326 60 D HA 0.205 4.845 4.640 -0.001 0.000 0.251 60 D C -0.426 175.945 176.300 0.118 0.000 1.023 60 D CA -0.391 53.686 54.000 0.129 0.000 0.966 60 D CB 1.229 42.079 40.800 0.085 0.000 1.156 60 D HN 0.579 nan 8.370 nan 0.000 0.494 61 Q N -0.231 119.618 119.800 0.082 0.000 2.463 61 Q HA -0.163 4.176 4.340 -0.001 0.000 0.299 61 Q C -0.581 175.455 176.000 0.061 0.000 1.353 61 Q CA 0.395 56.235 55.803 0.062 0.000 0.828 61 Q CB -0.898 27.874 28.738 0.056 0.000 1.157 61 Q HN 0.349 nan 8.270 nan 0.000 0.436 62 I N 1.009 121.614 120.570 0.059 0.000 2.392 62 I HA 0.387 4.557 4.170 -0.001 0.000 0.295 62 I C 0.802 176.933 176.117 0.022 0.000 0.985 62 I CA -0.683 60.639 61.300 0.036 0.000 1.221 62 I CB 1.318 39.335 38.000 0.028 0.000 1.366 62 I HN 0.156 nan 8.210 nan 0.000 0.467 63 I N 6.588 127.165 120.570 0.012 0.000 2.353 63 I HA 0.397 4.566 4.170 -0.001 0.000 0.293 63 I C -0.068 176.052 176.117 0.005 0.000 0.992 63 I CA -0.288 61.019 61.300 0.012 0.000 1.268 63 I CB 1.171 39.178 38.000 0.011 0.000 1.387 63 I HN 0.298 nan 8.210 nan 0.000 0.478 64 I N 5.555 126.131 120.570 0.011 0.000 2.582 64 I HA 0.308 4.478 4.170 -0.001 0.000 0.292 64 I C -0.589 175.540 176.117 0.020 0.000 1.066 64 I CA -0.728 60.577 61.300 0.009 0.000 1.053 64 I CB 2.219 40.223 38.000 0.006 0.000 1.241 64 I HN 0.531 nan 8.210 nan 0.000 0.421 65 E N 6.255 126.467 120.200 0.019 0.000 2.115 65 E HA 0.507 4.856 4.350 -0.001 0.000 0.282 65 E C -1.007 175.618 176.600 0.041 0.000 0.987 65 E CA -0.310 56.109 56.400 0.032 0.000 0.797 65 E CB 1.706 31.418 29.700 0.019 0.000 1.086 65 E HN 0.376 nan 8.360 nan 0.000 0.397 66 I N 2.439 123.050 120.570 0.068 0.000 2.382 66 I HA 0.302 4.472 4.170 -0.001 0.000 0.285 66 I C 0.449 176.633 176.117 0.111 0.000 1.007 66 I CA -0.567 60.769 61.300 0.061 0.000 1.142 66 I CB 1.586 39.606 38.000 0.034 0.000 1.289 66 I HN 0.699 nan 8.210 nan 0.000 0.453 67 A N 4.847 127.716 122.820 0.082 0.000 2.748 67 A HA -0.126 4.194 4.320 -0.001 0.000 0.297 67 A C 1.500 179.177 177.584 0.155 0.000 1.508 67 A CA 1.067 53.167 52.037 0.106 0.000 0.799 67 A CB -1.846 17.216 19.000 0.103 0.000 1.011 67 A HN 1.823 nan 8.150 nan 0.000 0.500 68 G N -2.868 105.986 108.800 0.091 0.000 2.176 68 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.253 68 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.253 68 G C -0.139 174.734 174.900 -0.046 0.000 0.979 68 G CA 0.890 45.996 45.100 0.009 0.000 0.641 68 G HN 1.717 nan 8.290 nan 0.000 0.530 69 H N 0.738 119.809 119.070 0.001 0.000 2.476 69 H HA 0.560 5.116 4.556 -0.001 0.000 0.328 69 H C 0.216 175.545 175.328 0.001 0.000 1.073 69 H CA -0.572 55.477 56.048 0.001 0.000 1.229 69 H CB 1.105 30.868 29.762 0.002 0.000 1.432 69 H HN 0.010 nan 8.280 nan 0.000 0.477 70 K N 2.234 122.691 120.400 0.094 0.000 2.322 70 K HA 0.608 4.928 4.320 -0.001 0.000 0.283 70 K C -0.386 176.251 176.600 0.061 0.000 1.042 70 K CA -0.305 56.018 56.287 0.058 0.000 0.958 70 K CB 1.270 33.788 32.500 0.030 0.000 0.984 70 K HN 0.707 nan 8.250 nan 0.000 0.473 71 A N 3.838 126.684 122.820 0.045 0.000 2.498 71 A HA 0.698 5.017 4.320 -0.001 0.000 0.298 71 A C -1.174 176.426 177.584 0.027 0.000 1.075 71 A CA -0.816 51.242 52.037 0.035 0.000 0.714 71 A CB 1.330 20.348 19.000 0.029 0.000 1.299 71 A HN 0.759 nan 8.150 nan 0.000 0.407 72 I N 0.770 121.355 120.570 0.026 0.000 2.545 72 I HA 0.771 4.941 4.170 -0.001 0.000 0.292 72 I C 0.199 176.333 176.117 0.028 0.000 1.040 72 I CA 0.206 61.521 61.300 0.026 0.000 1.068 72 I CB 2.079 40.095 38.000 0.026 0.000 1.251 72 I HN 1.119 nan 8.210 nan 0.000 0.424 73 G N 3.642 112.463 108.800 0.034 0.000 2.325 73 G HA2 0.185 4.144 3.960 -0.001 0.000 0.295 73 G HA3 0.185 4.144 3.960 -0.001 0.000 0.295 73 G C -1.297 173.634 174.900 0.052 0.000 1.274 73 G CA -0.597 44.526 45.100 0.038 0.000 0.857 73 G HN 0.451 nan 8.290 nan 0.000 0.499 74 T N 0.279 114.867 114.554 0.056 0.000 2.884 74 T HA 0.504 4.854 4.350 -0.001 0.000 0.298 74 T C -0.126 174.620 174.700 0.076 0.000 0.998 74 T CA 0.086 62.233 62.100 0.077 0.000 1.124 74 T CB 1.244 70.154 68.868 0.070 0.000 0.931 74 T HN 0.633 nan 8.240 nan 0.000 0.531 75 V N 4.992 124.970 119.914 0.107 0.000 2.531 75 V HA 0.422 4.541 4.120 -0.001 0.000 0.301 75 V C -0.148 176.033 176.094 0.145 0.000 1.034 75 V CA -0.896 61.458 62.300 0.091 0.000 0.865 75 V CB 1.617 33.468 31.823 0.047 0.000 0.995 75 V HN 0.709 nan 8.190 nan 0.000 0.424 76 L N 4.845 126.128 121.223 0.101 0.000 2.325 76 L HA 0.700 5.039 4.340 -0.001 0.000 0.279 76 L C -0.612 176.309 176.870 0.085 0.000 1.054 76 L CA -0.738 54.167 54.840 0.109 0.000 0.804 76 L CB 1.749 43.850 42.059 0.070 0.000 1.200 76 L HN 0.337 nan 8.230 nan 0.000 0.436 77 V N 1.745 121.718 119.914 0.098 0.000 2.531 77 V HA 0.931 5.051 4.120 -0.001 0.000 0.301 77 V C 0.274 176.370 176.094 0.002 0.000 1.034 77 V CA -0.226 62.098 62.300 0.040 0.000 0.865 77 V CB 1.399 33.252 31.823 0.050 0.000 0.995 77 V HN 1.024 nan 8.190 nan 0.000 0.424 78 G N 5.060 113.853 108.800 -0.012 0.000 2.341 78 G HA2 0.417 4.377 3.960 -0.001 0.000 0.299 78 G HA3 0.417 4.377 3.960 -0.001 0.000 0.299 78 G C -3.118 171.774 174.900 -0.014 0.000 1.274 78 G CA -0.450 44.639 45.100 -0.019 0.000 0.853 78 G HN 0.385 nan 8.290 nan 0.000 0.493 79 P HA 0.183 nan 4.420 nan 0.000 0.228 79 P C 0.332 177.628 177.300 -0.006 0.000 1.748 79 P CA 0.295 63.390 63.100 -0.008 0.000 0.909 79 P CB -0.197 31.500 31.700 -0.004 0.000 1.882 80 T N 1.698 116.246 114.554 -0.009 0.000 2.907 80 T HA 0.233 4.582 4.350 -0.001 0.000 0.298 80 T C -1.302 173.391 174.700 -0.012 0.000 1.017 80 T CA -1.733 60.360 62.100 -0.011 0.000 1.118 80 T CB 0.599 69.459 68.868 -0.012 0.000 0.948 80 T HN 0.020 nan 8.240 nan 0.000 0.531 81 P HA 0.164 nan 4.420 nan 0.000 0.229 81 P C 0.021 177.314 177.300 -0.011 0.000 1.160 81 P CA 0.297 63.391 63.100 -0.011 0.000 0.777 81 P CB 0.245 31.938 31.700 -0.011 0.000 0.814 82 V N -0.162 119.745 119.914 -0.012 0.000 3.012 82 V HA 0.333 4.453 4.120 -0.001 0.000 0.307 82 V C -1.263 174.824 176.094 -0.012 0.000 1.166 82 V CA -1.097 61.197 62.300 -0.011 0.000 0.974 82 V CB 2.323 34.139 31.823 -0.011 0.000 1.040 82 V HN -0.205 nan 8.190 nan 0.000 0.428 83 N N 5.138 123.832 118.700 -0.011 0.000 2.497 83 N HA 0.370 5.109 4.740 -0.001 0.000 0.268 83 N C -0.822 174.682 175.510 -0.010 0.000 1.171 83 N CA -0.016 53.027 53.050 -0.011 0.000 0.948 83 N CB 0.956 39.436 38.487 -0.012 0.000 1.069 83 N HN 0.435 nan 8.380 nan 0.000 0.460 84 I N 3.606 124.170 120.570 -0.009 0.000 2.418 84 I HA 0.286 4.456 4.170 -0.001 0.000 0.287 84 I C -0.178 175.935 176.117 -0.007 0.000 1.008 84 I CA -0.609 60.686 61.300 -0.009 0.000 1.104 84 I CB 1.481 39.474 38.000 -0.012 0.000 1.264 84 I HN 0.213 nan 8.210 nan 0.000 0.438 85 I N 5.682 126.248 120.570 -0.007 0.000 2.291 85 I HA 0.385 4.555 4.170 -0.001 0.000 0.292 85 I C 0.858 176.971 176.117 -0.007 0.000 1.064 85 I CA -0.092 61.205 61.300 -0.006 0.000 1.269 85 I CB 0.628 38.624 38.000 -0.007 0.000 1.418 85 I HN 0.572 nan 8.210 nan 0.000 0.485 86 A N 7.499 130.317 122.820 -0.003 0.000 2.298 86 A HA 0.548 4.868 4.320 -0.001 0.000 0.302 86 A C 1.424 179.006 177.584 -0.003 0.000 1.177 86 A CA -0.466 51.568 52.037 -0.004 0.000 0.912 86 A CB 0.770 19.769 19.000 -0.001 0.000 1.331 86 A HN 0.666 nan 8.150 nan 0.000 0.504 87 R N 0.558 121.056 120.500 -0.003 0.000 2.127 87 R HA -0.163 4.176 4.340 -0.001 0.000 0.238 87 R C 1.706 178.006 176.300 0.001 0.000 1.134 87 R CA 1.571 57.669 56.100 -0.002 0.000 0.975 87 R CB -0.349 29.951 30.300 -0.001 0.000 0.865 87 R HN 0.872 nan 8.270 nan 0.000 0.447 88 N N 1.239 119.943 118.700 0.006 0.000 2.289 88 N HA -0.185 4.555 4.740 -0.001 0.000 0.184 88 N C 1.489 177.005 175.510 0.009 0.000 1.016 88 N CA 1.414 54.470 53.050 0.011 0.000 0.872 88 N CB -0.187 38.311 38.487 0.017 0.000 0.973 88 N HN 0.306 nan 8.380 nan 0.000 0.433 89 L N -0.286 120.940 121.223 0.006 0.000 2.470 89 L HA 0.229 4.569 4.340 -0.001 0.000 0.219 89 L C 2.330 179.196 176.870 -0.007 0.000 1.071 89 L CA -0.021 54.822 54.840 0.004 0.000 0.850 89 L CB -0.090 41.973 42.059 0.007 0.000 1.040 89 L HN -0.023 nan 8.230 nan 0.000 0.475 90 L N 0.172 121.387 121.223 -0.012 0.000 2.131 90 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 90 L C 2.816 179.671 176.870 -0.026 0.000 1.092 90 L CA 1.850 56.675 54.840 -0.025 0.000 0.759 90 L CB -0.995 41.050 42.059 -0.024 0.000 0.903 90 L HN 0.430 nan 8.230 nan 0.000 0.435 91 T N -3.590 110.956 114.554 -0.013 0.000 2.833 91 T HA -0.202 4.147 4.350 -0.001 0.000 0.269 91 T C 1.830 176.524 174.700 -0.010 0.000 1.054 91 T CA 0.827 62.920 62.100 -0.011 0.000 1.135 91 T CB -0.209 68.657 68.868 -0.003 0.000 0.869 91 T HN 0.247 nan 8.240 nan 0.000 0.466 92 Q N 1.293 121.090 119.800 -0.005 0.000 2.230 92 Q HA 0.141 4.480 4.340 -0.001 0.000 0.202 92 Q C 2.354 178.355 176.000 0.001 0.000 0.963 92 Q CA 1.005 56.811 55.803 0.004 0.000 0.866 92 Q CB -0.381 28.365 28.738 0.012 0.000 0.931 92 Q HN 0.903 nan 8.270 nan 0.000 0.452 93 I N -4.168 116.385 120.570 -0.028 0.000 3.875 93 I HA 0.395 4.564 4.170 -0.001 0.000 0.329 93 I C 0.703 176.763 176.117 -0.095 0.000 1.295 93 I CA 0.458 61.715 61.300 -0.071 0.000 1.129 93 I CB -0.070 37.825 38.000 -0.174 0.000 1.008 93 I HN 0.102 nan 8.210 nan 0.000 0.413 94 G N 1.865 110.635 108.800 -0.051 0.000 2.182 94 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.248 94 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.248 94 G C 0.269 175.137 174.900 -0.054 0.000 1.042 94 G CA 0.017 45.093 45.100 -0.041 0.000 0.775 94 G HN 0.928 nan 8.290 nan 0.000 0.501 95 A N 0.187 122.972 122.820 -0.059 0.000 2.363 95 A HA 0.871 5.191 4.320 -0.001 0.000 0.270 95 A C 0.728 178.293 177.584 -0.032 0.000 1.121 95 A CA 0.912 52.916 52.037 -0.055 0.000 0.800 95 A CB 0.656 19.621 19.000 -0.057 0.000 1.052 95 A HN 1.833 nan 8.150 nan 0.000 0.493 96 T N 0.143 114.682 114.554 -0.025 0.000 2.906 96 T HA 0.636 4.986 4.350 -0.001 0.000 0.295 96 T C -0.569 174.131 174.700 0.000 0.000 1.061 96 T CA -0.710 61.382 62.100 -0.013 0.000 1.000 96 T CB 1.014 69.870 68.868 -0.019 0.000 1.103 96 T HN 0.462 nan 8.240 nan 0.000 0.486 97 L N 2.139 123.375 121.223 0.021 0.000 2.275 97 L HA 0.529 4.868 4.340 -0.001 0.000 0.288 97 L C -0.680 176.236 176.870 0.076 0.000 1.046 97 L CA -0.708 54.170 54.840 0.065 0.000 0.805 97 L CB 0.952 43.073 42.059 0.103 0.000 1.193 97 L HN 0.763 nan 8.230 nan 0.000 0.426 98 N N 3.974 122.732 118.700 0.097 0.000 2.296 98 N HA 0.715 5.455 4.740 -0.001 0.000 0.294 98 N C -1.136 174.473 175.510 0.164 0.000 1.033 98 N CA -0.362 52.705 53.050 0.029 0.000 0.839 98 N CB 1.924 40.404 38.487 -0.012 0.000 1.395 98 N HN 0.361 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 99 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574