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 2avo_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALIDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.306 177.300 0.011 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.720 31.700 0.034 0.000 0.726 2 Q N 0.655 120.466 119.800 0.019 0.000 2.325 2 Q HA 0.670 5.011 4.340 0.001 0.000 0.262 2 Q C -1.040 174.975 176.000 0.026 0.000 0.968 2 Q CA -0.553 55.261 55.803 0.020 0.000 0.877 2 Q CB 0.692 29.446 28.738 0.026 0.000 1.253 2 Q HN 0.365 nan 8.270 nan 0.000 0.448 3 I N 4.160 124.741 120.570 0.018 0.000 2.355 3 I HA 0.274 4.444 4.170 0.001 0.000 0.288 3 I C 0.497 176.627 176.117 0.021 0.000 0.999 3 I CA -0.704 60.610 61.300 0.022 0.000 1.163 3 I CB 1.746 39.751 38.000 0.007 0.000 1.316 3 I HN 0.702 nan 8.210 nan 0.000 0.454 4 T N 3.507 118.092 114.554 0.052 0.000 2.788 4 T HA 0.498 4.849 4.350 0.001 0.000 0.280 4 T C 0.440 175.125 174.700 -0.026 0.000 0.984 4 T CA -0.555 61.566 62.100 0.036 0.000 0.972 4 T CB 1.304 70.281 68.868 0.182 0.000 1.039 4 T HN 0.494 nan 8.240 nan 0.000 0.530 5 L N -0.660 120.442 121.223 -0.201 0.000 3.122 5 L HA 0.341 4.681 4.340 0.001 0.000 0.274 5 L C 1.048 177.773 176.870 -0.242 0.000 1.222 5 L CA -0.542 54.166 54.840 -0.220 0.000 1.028 5 L CB -0.087 41.818 42.059 -0.256 0.000 1.386 5 L HN 0.749 nan 8.230 nan 0.000 0.578 6 W N 1.343 122.640 121.300 -0.005 0.000 2.425 6 W HA -0.042 4.619 4.660 0.002 0.000 0.277 6 W C 0.924 177.439 176.519 -0.007 0.000 1.231 6 W CA 0.313 57.654 57.345 -0.006 0.000 1.248 6 W CB 0.079 29.537 29.460 -0.003 0.000 1.117 6 W HN 0.006 nan 8.180 nan 0.000 0.568 7 K N -0.100 120.407 120.400 0.180 0.000 2.352 7 K HA 0.468 4.789 4.320 0.001 0.000 0.240 7 K C -0.159 176.467 176.600 0.043 0.000 1.017 7 K CA -1.200 55.145 56.287 0.098 0.000 0.851 7 K CB 1.277 33.831 32.500 0.091 0.000 1.261 7 K HN -0.336 nan 8.250 nan 0.000 0.451 8 R N 2.111 122.627 120.500 0.026 0.000 2.585 8 R HA 0.025 4.365 4.340 0.001 0.000 0.275 8 R C -1.970 174.335 176.300 0.008 0.000 1.018 8 R CA -1.034 55.070 56.100 0.006 0.000 1.072 8 R CB -0.017 30.285 30.300 0.003 0.000 0.953 8 R HN 0.373 nan 8.270 nan 0.000 0.419 9 P HA 0.079 nan 4.420 nan 0.000 0.238 9 P C -0.704 176.595 177.300 -0.002 0.000 1.794 9 P CA 0.197 63.296 63.100 -0.002 0.000 1.088 9 P CB 0.101 31.792 31.700 -0.014 0.000 1.923 10 L N 3.260 124.486 121.223 0.005 0.000 2.312 10 L HA 0.507 4.848 4.340 0.001 0.000 0.281 10 L C 0.889 177.764 176.870 0.007 0.000 1.070 10 L CA -0.819 54.024 54.840 0.004 0.000 0.805 10 L CB 1.596 43.658 42.059 0.006 0.000 1.174 10 L HN 0.123 nan 8.230 nan 0.000 0.434 11 V N -0.796 119.121 119.914 0.005 0.000 3.102 11 V HA 0.611 4.732 4.120 0.001 0.000 0.312 11 V C -0.135 175.965 176.094 0.009 0.000 1.135 11 V CA -0.662 61.644 62.300 0.010 0.000 1.022 11 V CB 1.900 33.729 31.823 0.011 0.000 1.056 11 V HN 0.641 nan 8.190 nan 0.000 0.436 12 T N 3.952 118.514 114.554 0.014 0.000 2.856 12 T HA 0.684 5.034 4.350 0.001 0.000 0.292 12 T C 0.009 174.717 174.700 0.013 0.000 0.980 12 T CA 0.080 62.186 62.100 0.011 0.000 1.091 12 T CB 0.645 69.519 68.868 0.011 0.000 0.936 12 T HN 0.946 nan 8.240 nan 0.000 0.503 13 I N -0.331 120.242 120.570 0.006 0.000 2.910 13 I HA 0.788 4.958 4.170 0.001 0.000 0.310 13 I C -0.634 175.482 176.117 -0.001 0.000 1.043 13 I CA -1.277 60.026 61.300 0.005 0.000 1.053 13 I CB 2.130 40.130 38.000 0.000 0.000 1.242 13 I HN 0.362 nan 8.210 nan 0.000 0.452 14 K N 4.650 125.049 120.400 -0.002 0.000 2.463 14 K HA 0.681 5.001 4.320 0.001 0.000 0.255 14 K C -1.821 174.770 176.600 -0.015 0.000 0.942 14 K CA -0.665 55.617 56.287 -0.009 0.000 0.814 14 K CB 2.076 34.573 32.500 -0.005 0.000 1.122 14 K HN 0.812 nan 8.250 nan 0.000 0.425 15 I N 2.852 123.405 120.570 -0.027 0.000 2.607 15 I HA 0.354 4.525 4.170 0.001 0.000 0.290 15 I C 0.442 176.527 176.117 -0.054 0.000 1.129 15 I CA 0.094 61.369 61.300 -0.042 0.000 1.042 15 I CB 1.751 39.718 38.000 -0.054 0.000 1.242 15 I HN 0.886 nan 8.210 nan 0.000 0.421 16 G N 4.458 113.224 108.800 -0.057 0.000 2.187 16 G HA2 -0.191 3.769 3.960 0.001 0.000 0.261 16 G HA3 -0.191 3.769 3.960 0.001 0.000 0.261 16 G C 1.078 175.957 174.900 -0.035 0.000 1.000 16 G CA 0.557 45.624 45.100 -0.055 0.000 0.718 16 G HN 2.078 nan 8.290 nan 0.000 0.519 17 G N -1.631 107.153 108.800 -0.026 0.000 2.176 17 G HA2 -0.221 3.740 3.960 0.001 0.000 0.253 17 G HA3 -0.221 3.740 3.960 0.001 0.000 0.253 17 G C 0.195 175.084 174.900 -0.018 0.000 0.979 17 G CA 1.355 46.444 45.100 -0.018 0.000 0.641 17 G HN 1.528 nan 8.290 nan 0.000 0.530 18 Q N 0.089 119.875 119.800 -0.024 0.000 2.274 18 Q HA 0.709 5.049 4.340 0.001 0.000 0.260 18 Q C 0.156 176.144 176.000 -0.020 0.000 0.974 18 Q CA -0.948 54.842 55.803 -0.022 0.000 0.876 18 Q CB 0.910 29.631 28.738 -0.029 0.000 1.297 18 Q HN 0.336 nan 8.270 nan 0.000 0.446 19 L N 3.545 124.759 121.223 -0.015 0.000 2.349 19 L HA 0.463 4.803 4.340 0.001 0.000 0.275 19 L C -0.229 176.633 176.870 -0.013 0.000 1.115 19 L CA -0.039 54.794 54.840 -0.011 0.000 0.820 19 L CB 0.798 42.852 42.059 -0.007 0.000 1.135 19 L HN 0.631 nan 8.230 nan 0.000 0.445 20 K N 1.918 122.311 120.400 -0.012 0.000 2.509 20 K HA 0.409 4.730 4.320 0.001 0.000 0.266 20 K C -1.286 175.309 176.600 -0.007 0.000 0.987 20 K CA -0.900 55.379 56.287 -0.012 0.000 0.868 20 K CB 2.664 35.153 32.500 -0.019 0.000 1.421 20 K HN 0.465 nan 8.250 nan 0.000 0.444 21 E N 0.802 120.998 120.200 -0.007 0.000 2.204 21 E HA 0.640 4.991 4.350 0.001 0.000 0.276 21 E C -1.585 175.011 176.600 -0.006 0.000 0.974 21 E CA -0.667 55.730 56.400 -0.004 0.000 0.815 21 E CB 1.509 31.208 29.700 -0.002 0.000 1.119 21 E HN 0.626 nan 8.360 nan 0.000 0.393 22 A N 3.625 126.442 122.820 -0.004 0.000 2.587 22 A HA 0.492 4.813 4.320 0.001 0.000 0.293 22 A C -1.819 175.761 177.584 -0.006 0.000 1.087 22 A CA -0.792 51.242 52.037 -0.007 0.000 0.692 22 A CB 1.359 20.354 19.000 -0.008 0.000 1.291 22 A HN 0.565 nan 8.150 nan 0.000 0.407 23 L N 2.269 123.486 121.223 -0.009 0.000 2.276 23 L HA 0.493 4.834 4.340 0.001 0.000 0.286 23 L C -0.572 176.290 176.870 -0.014 0.000 1.061 23 L CA -0.435 54.399 54.840 -0.011 0.000 0.807 23 L CB 0.588 42.639 42.059 -0.013 0.000 1.177 23 L HN 0.531 nan 8.230 nan 0.000 0.429 24 I N 4.707 125.268 120.570 -0.015 0.000 2.505 24 I HA 0.140 4.310 4.170 0.001 0.000 0.287 24 I C -0.110 175.993 176.117 -0.023 0.000 1.104 24 I CA 0.279 61.567 61.300 -0.020 0.000 1.387 24 I CB 0.180 38.167 38.000 -0.022 0.000 1.404 24 I HN 0.596 nan 8.210 nan 0.000 0.528 25 D N 5.050 125.437 120.400 -0.023 0.000 2.375 25 D HA 0.129 4.770 4.640 0.001 0.000 0.259 25 D C 1.177 177.462 176.300 -0.025 0.000 1.235 25 D CA -0.325 53.660 54.000 -0.025 0.000 0.924 25 D CB 1.129 41.915 40.800 -0.023 0.000 1.143 25 D HN 0.619 nan 8.370 nan 0.000 0.529 26 T N -0.456 114.081 114.554 -0.028 0.000 3.007 26 T HA 0.014 4.365 4.350 0.001 0.000 0.270 26 T C 1.721 176.405 174.700 -0.026 0.000 1.107 26 T CA 0.780 62.865 62.100 -0.025 0.000 1.118 26 T CB 0.058 68.910 68.868 -0.026 0.000 0.889 26 T HN 0.284 nan 8.240 nan 0.000 0.506 27 G N 0.689 109.470 108.800 -0.031 0.000 2.920 27 G HA2 0.475 4.436 3.960 0.001 0.000 0.208 27 G HA3 0.475 4.436 3.960 0.001 0.000 0.208 27 G C 0.474 175.357 174.900 -0.029 0.000 1.159 27 G CA 0.026 45.107 45.100 -0.032 0.000 0.784 27 G HN 0.817 nan 8.290 nan 0.000 0.535 28 A N 0.492 123.298 122.820 -0.024 0.000 2.260 28 A HA 0.507 4.828 4.320 0.001 0.000 0.308 28 A C 0.770 178.346 177.584 -0.012 0.000 1.254 28 A CA -0.479 51.546 52.037 -0.020 0.000 0.874 28 A CB 0.750 19.740 19.000 -0.018 0.000 1.153 28 A HN 0.073 nan 8.150 nan 0.000 0.527 29 D N 1.036 121.431 120.400 -0.009 0.000 2.144 29 D HA -0.050 4.591 4.640 0.001 0.000 0.200 29 D C -0.003 176.300 176.300 0.006 0.000 0.978 29 D CA 1.484 55.484 54.000 -0.000 0.000 0.833 29 D CB 0.267 41.069 40.800 0.004 0.000 0.961 29 D HN 0.628 nan 8.370 nan 0.000 0.470 30 D N -0.624 119.781 120.400 0.008 0.000 2.497 30 D HA 0.292 4.932 4.640 0.001 0.000 0.243 30 D C -0.359 175.948 176.300 0.012 0.000 1.039 30 D CA -0.359 53.651 54.000 0.016 0.000 1.052 30 D CB 1.459 42.274 40.800 0.026 0.000 1.344 30 D HN -0.286 nan 8.370 nan 0.000 0.553 31 T N 0.424 114.989 114.554 0.018 0.000 2.771 31 T HA 0.471 4.822 4.350 0.001 0.000 0.281 31 T C -0.663 174.048 174.700 0.019 0.000 0.982 31 T CA -0.545 61.563 62.100 0.014 0.000 0.978 31 T CB 1.215 70.092 68.868 0.015 0.000 0.930 31 T HN 0.128 nan 8.240 nan 0.000 0.447 32 V N 5.826 125.745 119.914 0.009 0.000 2.623 32 V HA 0.607 4.728 4.120 0.001 0.000 0.304 32 V C -1.538 174.555 176.094 -0.003 0.000 1.054 32 V CA -0.894 61.412 62.300 0.009 0.000 0.882 32 V CB 1.296 33.125 31.823 0.010 0.000 1.002 32 V HN 0.707 nan 8.190 nan 0.000 0.424 33 I N 4.556 125.121 120.570 -0.008 0.000 2.603 33 I HA 0.514 4.685 4.170 0.001 0.000 0.300 33 I C 0.559 176.660 176.117 -0.026 0.000 1.017 33 I CA -0.625 60.661 61.300 -0.022 0.000 1.098 33 I CB 1.884 39.861 38.000 -0.038 0.000 1.279 33 I HN 0.696 nan 8.210 nan 0.000 0.437 34 E N 3.156 123.340 120.200 -0.028 0.000 2.438 34 E HA 0.000 4.351 4.350 0.001 0.000 0.261 34 E C -0.242 176.334 176.600 -0.040 0.000 1.103 34 E CA -0.121 56.261 56.400 -0.029 0.000 0.959 34 E CB 0.442 30.127 29.700 -0.025 0.000 0.958 34 E HN 0.401 nan 8.360 nan 0.000 0.447 35 E N 1.837 122.012 120.200 -0.041 0.000 2.529 35 E HA -0.010 4.341 4.350 0.001 0.000 0.259 35 E C -0.029 176.539 176.600 -0.053 0.000 0.966 35 E CA 0.694 57.063 56.400 -0.052 0.000 0.937 35 E CB 0.152 29.823 29.700 -0.048 0.000 0.923 35 E HN 0.300 nan 8.360 nan 0.000 0.468 36 M N -0.844 118.715 119.600 -0.069 0.000 2.732 36 M HA 0.403 4.884 4.480 0.001 0.000 0.272 36 M C -1.117 175.135 176.300 -0.080 0.000 1.203 36 M CA -0.962 54.296 55.300 -0.070 0.000 0.841 36 M CB 1.800 34.352 32.600 -0.081 0.000 1.685 36 M HN 0.027 nan 8.290 nan 0.000 0.492 37 S N 1.718 117.381 115.700 -0.063 0.000 2.499 37 S HA 0.695 5.166 4.470 0.001 0.000 0.275 37 S C -0.910 173.630 174.600 -0.099 0.000 1.257 37 S CA -0.582 57.588 58.200 -0.051 0.000 1.050 37 S CB 0.735 63.924 63.200 -0.017 0.000 0.937 37 S HN 0.511 nan 8.310 nan 0.000 0.490 38 L N 5.773 126.912 121.223 -0.139 0.000 2.436 38 L HA 0.574 4.915 4.340 0.001 0.000 0.268 38 L C -2.769 174.037 176.870 -0.107 0.000 0.974 38 L CA -1.974 52.709 54.840 -0.261 0.000 0.826 38 L CB 1.648 43.302 42.059 -0.674 0.000 1.291 38 L HN 0.327 nan 8.230 nan 0.000 0.406 39 P HA 0.644 nan 4.420 nan 0.000 0.276 39 P C -0.477 176.905 177.300 0.136 0.000 1.235 39 P CA 0.032 63.170 63.100 0.063 0.000 0.772 39 P CB 0.969 32.689 31.700 0.032 0.000 0.871 40 G N 1.847 110.800 108.800 0.256 0.000 2.339 40 G HA2 0.065 4.025 3.960 0.001 0.000 0.381 40 G HA3 0.065 4.025 3.960 0.001 0.000 0.381 40 G C -1.327 173.781 174.900 0.348 0.000 1.400 40 G CA -1.131 44.152 45.100 0.304 0.000 1.002 40 G HN 0.468 nan 8.290 nan 0.000 0.633 41 R N -0.255 120.356 120.500 0.185 0.000 2.560 41 R HA 0.690 5.030 4.340 0.001 0.000 0.270 41 R C 0.254 176.547 176.300 -0.013 0.000 1.074 41 R CA -0.076 56.047 56.100 0.037 0.000 1.140 41 R CB 0.905 31.169 30.300 -0.059 0.000 1.073 41 R HN 0.749 nan 8.270 nan 0.000 0.527 42 W N 0.122 121.237 121.300 -0.309 0.000 3.047 42 W HA 0.529 5.189 4.660 0.001 0.000 0.341 42 W C -1.535 174.822 176.519 -0.270 0.000 1.225 42 W CA -1.131 55.905 57.345 -0.515 0.000 1.150 42 W CB 0.896 29.707 29.460 -1.081 0.000 1.470 42 W HN 0.498 nan 8.180 nan 0.000 0.578 43 K N 0.998 121.448 120.400 0.083 0.000 2.426 43 K HA 0.578 4.899 4.320 0.001 0.000 0.251 43 K C -2.969 173.793 176.600 0.269 0.000 0.941 43 K CA -1.992 54.308 56.287 0.021 0.000 0.808 43 K CB 2.423 34.906 32.500 -0.029 0.000 1.265 43 K HN -0.070 nan 8.250 nan 0.000 0.432 44 P HA 0.199 nan 4.420 nan 0.000 0.271 44 P C -0.998 176.378 177.300 0.126 0.000 1.216 44 P CA -0.325 62.926 63.100 0.251 0.000 0.776 44 P CB 0.594 32.415 31.700 0.202 0.000 0.881 45 K N 1.971 122.434 120.400 0.105 0.000 2.536 45 K HA 0.571 4.892 4.320 0.001 0.000 0.269 45 K C -0.519 176.126 176.600 0.075 0.000 0.965 45 K CA -0.618 55.715 56.287 0.077 0.000 0.860 45 K CB 2.060 34.606 32.500 0.076 0.000 1.423 45 K HN 0.483 nan 8.250 nan 0.000 0.438 46 M N 2.419 122.066 119.600 0.080 0.000 2.465 46 M HA 0.595 5.076 4.480 0.001 0.000 0.316 46 M C -0.156 176.268 176.300 0.205 0.000 1.121 46 M CA -0.986 54.390 55.300 0.127 0.000 0.934 46 M CB 1.835 34.474 32.600 0.065 0.000 1.692 46 M HN 0.542 nan 8.290 nan 0.000 0.444 47 I N -1.017 119.701 120.570 0.246 0.000 2.730 47 I HA 1.035 5.205 4.170 0.001 0.000 0.298 47 I C -0.470 175.717 176.117 0.117 0.000 1.089 47 I CA -0.803 60.609 61.300 0.187 0.000 1.041 47 I CB 2.299 40.344 38.000 0.076 0.000 1.235 47 I HN 0.680 nan 8.210 nan 0.000 0.423 48 G N 1.796 110.491 108.800 -0.175 0.000 2.524 48 G HA2 0.795 4.755 3.960 0.001 0.000 0.310 48 G HA3 0.795 4.755 3.960 0.001 0.000 0.310 48 G C -0.807 173.865 174.900 -0.381 0.000 1.279 48 G CA -0.543 44.137 45.100 -0.701 0.000 0.974 48 G HN 1.114 nan 8.290 nan 0.000 0.484 49 G N -0.186 108.407 108.800 -0.345 0.000 2.871 49 G HA2 0.476 4.437 3.960 0.001 0.000 0.282 49 G HA3 0.476 4.437 3.960 0.001 0.000 0.282 49 G C -0.751 174.040 174.900 -0.181 0.000 1.212 49 G CA -0.836 44.143 45.100 -0.202 0.000 0.812 49 G HN 0.564 nan 8.290 nan 0.000 0.547 50 I N 1.767 122.268 120.570 -0.115 0.000 2.683 50 I HA 0.297 4.468 4.170 0.001 0.000 0.286 50 I C 1.711 177.777 176.117 -0.084 0.000 1.175 50 I CA 2.037 63.284 61.300 -0.089 0.000 1.429 50 I CB 0.068 38.031 38.000 -0.062 0.000 1.371 50 I HN 1.401 nan 8.210 nan 0.000 0.569 51 G N 4.019 112.776 108.800 -0.071 0.000 2.217 51 G HA2 -0.048 3.913 3.960 0.001 0.000 0.246 51 G HA3 -0.048 3.913 3.960 0.001 0.000 0.246 51 G C 0.593 175.464 174.900 -0.047 0.000 0.990 51 G CA 0.103 45.174 45.100 -0.047 0.000 0.627 51 G HN 1.635 nan 8.290 nan 0.000 0.522 52 G N -1.365 107.368 108.800 -0.112 0.000 2.280 52 G HA2 0.418 4.378 3.960 0.001 0.000 0.277 52 G HA3 0.418 4.378 3.960 0.001 0.000 0.277 52 G C -0.588 174.164 174.900 -0.247 0.000 1.288 52 G CA -0.177 44.853 45.100 -0.116 0.000 1.075 52 G HN 1.054 nan 8.290 nan 0.000 0.480 53 F N 0.868 120.819 119.950 0.001 0.000 2.470 53 F HA 0.807 5.335 4.527 0.000 0.000 0.329 53 F C 1.018 176.819 175.800 0.001 0.000 1.072 53 F CA -0.423 57.578 58.000 0.002 0.000 0.989 53 F CB 1.803 40.806 39.000 0.004 0.000 1.193 53 F HN 0.622 nan 8.300 nan 0.000 0.481 54 I N -1.045 119.641 120.570 0.194 0.000 2.785 54 I HA 0.588 4.758 4.170 0.001 0.000 0.302 54 I C -1.327 174.859 176.117 0.115 0.000 1.069 54 I CA -1.156 60.212 61.300 0.114 0.000 1.045 54 I CB 2.254 40.286 38.000 0.055 0.000 1.236 54 I HN 0.416 nan 8.210 nan 0.000 0.429 55 K N 4.170 124.614 120.400 0.073 0.000 2.234 55 K HA 0.639 4.960 4.320 0.001 0.000 0.282 55 K C -0.587 176.030 176.600 0.028 0.000 1.039 55 K CA -0.652 55.667 56.287 0.054 0.000 0.928 55 K CB 1.982 34.506 32.500 0.040 0.000 1.039 55 K HN 0.603 nan 8.250 nan 0.000 0.470 56 V N -0.310 119.622 119.914 0.029 0.000 3.130 56 V HA 0.555 4.676 4.120 0.001 0.000 0.310 56 V C -0.833 175.249 176.094 -0.021 0.000 1.158 56 V CA -1.401 60.899 62.300 -0.001 0.000 1.029 56 V CB 1.899 33.739 31.823 0.028 0.000 1.057 56 V HN 0.674 nan 8.190 nan 0.000 0.436 57 R N 1.709 122.145 120.500 -0.107 0.000 2.254 57 R HA 0.468 4.809 4.340 0.001 0.000 0.318 57 R C -0.462 175.840 176.300 0.004 0.000 1.031 57 R CA -0.352 55.640 56.100 -0.180 0.000 0.905 57 R CB 1.421 31.295 30.300 -0.709 0.000 1.050 57 R HN 0.877 nan 8.270 nan 0.000 0.456 58 Q N 3.462 123.300 119.800 0.065 0.000 2.331 58 Q HA 0.182 4.523 4.340 0.001 0.000 0.257 58 Q C -1.433 174.585 176.000 0.029 0.000 0.957 58 Q CA -0.492 55.364 55.803 0.089 0.000 0.923 58 Q CB 0.717 29.507 28.738 0.087 0.000 1.212 58 Q HN 0.521 nan 8.270 nan 0.000 0.443 59 Y N 2.698 123.070 120.300 0.121 0.000 2.331 59 Y HA 0.277 4.828 4.550 0.001 0.000 0.338 59 Y C -0.287 175.659 175.900 0.077 0.000 0.976 59 Y CA -0.849 57.322 58.100 0.119 0.000 1.137 59 Y CB 1.310 39.824 38.460 0.091 0.000 1.172 59 Y HN 0.594 nan 8.280 nan 0.000 0.478 60 D N 2.208 122.721 120.400 0.187 0.000 2.283 60 D HA 0.115 4.756 4.640 0.001 0.000 0.248 60 D C -0.002 176.368 176.300 0.117 0.000 1.072 60 D CA -0.272 53.803 54.000 0.123 0.000 0.929 60 D CB 1.189 42.036 40.800 0.079 0.000 1.182 60 D HN 0.615 nan 8.370 nan 0.000 0.433 61 Q N 0.276 120.127 119.800 0.084 0.000 2.463 61 Q HA -0.171 4.170 4.340 0.001 0.000 0.299 61 Q C -1.042 174.998 176.000 0.066 0.000 1.353 61 Q CA 0.236 56.078 55.803 0.064 0.000 0.828 61 Q CB -0.643 28.128 28.738 0.055 0.000 1.157 61 Q HN 0.357 nan 8.270 nan 0.000 0.436 62 I N 1.776 122.385 120.570 0.065 0.000 2.353 62 I HA 0.288 4.458 4.170 0.001 0.000 0.293 62 I C 0.949 177.080 176.117 0.024 0.000 0.992 62 I CA -0.532 60.794 61.300 0.043 0.000 1.268 62 I CB 1.091 39.109 38.000 0.030 0.000 1.387 62 I HN 0.236 nan 8.210 nan 0.000 0.478 63 I N 7.113 127.692 120.570 0.015 0.000 2.471 63 I HA 0.247 4.417 4.170 0.001 0.000 0.286 63 I C 0.122 176.240 176.117 0.002 0.000 1.079 63 I CA 0.259 61.565 61.300 0.011 0.000 1.398 63 I CB 0.696 38.701 38.000 0.009 0.000 1.403 63 I HN 0.446 nan 8.210 nan 0.000 0.530 64 I N 6.089 126.663 120.570 0.007 0.000 2.656 64 I HA 0.351 4.522 4.170 0.001 0.000 0.292 64 I C -1.030 175.097 176.117 0.016 0.000 1.144 64 I CA -0.417 60.886 61.300 0.004 0.000 1.038 64 I CB 2.021 40.022 38.000 0.002 0.000 1.244 64 I HN 0.576 nan 8.210 nan 0.000 0.420 65 E N 7.460 127.669 120.200 0.015 0.000 2.166 65 E HA 0.516 4.867 4.350 0.001 0.000 0.275 65 E C -1.174 175.448 176.600 0.036 0.000 0.941 65 E CA -0.550 55.867 56.400 0.028 0.000 0.784 65 E CB 2.382 32.094 29.700 0.019 0.000 1.115 65 E HN 0.443 nan 8.360 nan 0.000 0.399 66 I N 2.465 123.073 120.570 0.063 0.000 2.420 66 I HA 0.300 4.470 4.170 0.001 0.000 0.282 66 I C 0.268 176.444 176.117 0.099 0.000 1.019 66 I CA -0.404 60.931 61.300 0.058 0.000 1.130 66 I CB 1.492 39.515 38.000 0.037 0.000 1.262 66 I HN 0.746 nan 8.210 nan 0.000 0.454 67 A N 4.739 127.606 122.820 0.079 0.000 2.783 67 A HA -0.105 4.216 4.320 0.001 0.000 0.292 67 A C 1.478 179.167 177.584 0.174 0.000 1.495 67 A CA 1.005 53.106 52.037 0.106 0.000 0.787 67 A CB -1.861 17.193 19.000 0.090 0.000 1.017 67 A HN 1.829 nan 8.150 nan 0.000 0.516 68 G N -2.839 106.022 108.800 0.102 0.000 2.176 68 G HA2 -0.202 3.759 3.960 0.001 0.000 0.253 68 G HA3 -0.202 3.759 3.960 0.001 0.000 0.253 68 G C -0.131 174.726 174.900 -0.071 0.000 0.979 68 G CA 0.984 46.094 45.100 0.017 0.000 0.641 68 G HN 1.745 nan 8.290 nan 0.000 0.530 69 H N -0.192 118.879 119.070 0.002 0.000 2.457 69 H HA 0.651 5.208 4.556 0.001 0.000 0.335 69 H C 0.268 175.597 175.328 0.002 0.000 1.115 69 H CA -0.367 55.682 56.048 0.003 0.000 1.219 69 H CB 1.643 31.407 29.762 0.003 0.000 1.471 69 H HN 0.249 nan 8.280 nan 0.000 0.491 70 K N 1.864 122.313 120.400 0.082 0.000 2.205 70 K HA 0.695 5.016 4.320 0.001 0.000 0.279 70 K C -1.084 175.550 176.600 0.058 0.000 1.027 70 K CA -0.442 55.875 56.287 0.051 0.000 0.932 70 K CB 0.701 33.215 32.500 0.024 0.000 1.032 70 K HN 0.702 nan 8.250 nan 0.000 0.466 71 A N 4.510 127.356 122.820 0.043 0.000 2.498 71 A HA 0.776 5.096 4.320 0.001 0.000 0.298 71 A C -1.235 176.366 177.584 0.028 0.000 1.075 71 A CA -0.893 51.165 52.037 0.035 0.000 0.714 71 A CB 0.933 19.952 19.000 0.032 0.000 1.299 71 A HN 0.670 nan 8.150 nan 0.000 0.407 72 I N 1.484 122.070 120.570 0.027 0.000 2.503 72 I HA 0.622 4.793 4.170 0.001 0.000 0.282 72 I C 0.374 176.510 176.117 0.032 0.000 1.059 72 I CA -0.152 61.164 61.300 0.028 0.000 1.081 72 I CB 1.756 39.771 38.000 0.026 0.000 1.210 72 I HN 0.964 nan 8.210 nan 0.000 0.450 73 G N 3.314 112.136 108.800 0.037 0.000 2.494 73 G HA2 0.346 4.307 3.960 0.001 0.000 0.308 73 G HA3 0.346 4.307 3.960 0.001 0.000 0.308 73 G C -1.233 173.701 174.900 0.055 0.000 1.263 73 G CA -0.415 44.710 45.100 0.042 0.000 0.840 73 G HN 0.246 nan 8.290 nan 0.000 0.479 74 T N 0.552 115.141 114.554 0.057 0.000 2.832 74 T HA 0.511 4.861 4.350 0.001 0.000 0.296 74 T C -0.238 174.508 174.700 0.077 0.000 0.968 74 T CA 0.046 62.193 62.100 0.078 0.000 1.107 74 T CB 1.208 70.118 68.868 0.069 0.000 0.916 74 T HN 0.518 nan 8.240 nan 0.000 0.517 75 V N 5.417 125.396 119.914 0.108 0.000 2.487 75 V HA 0.432 4.553 4.120 0.001 0.000 0.298 75 V C -0.128 176.056 176.094 0.149 0.000 1.028 75 V CA -0.910 61.444 62.300 0.090 0.000 0.860 75 V CB 1.541 33.387 31.823 0.039 0.000 0.991 75 V HN 0.722 nan 8.190 nan 0.000 0.427 76 L N 4.932 126.218 121.223 0.104 0.000 2.325 76 L HA 0.723 5.063 4.340 0.001 0.000 0.279 76 L C -0.614 176.304 176.870 0.080 0.000 1.054 76 L CA -0.779 54.127 54.840 0.109 0.000 0.804 76 L CB 1.752 43.852 42.059 0.069 0.000 1.200 76 L HN 0.332 nan 8.230 nan 0.000 0.436 77 V N 1.594 121.559 119.914 0.085 0.000 2.531 77 V HA 0.936 5.057 4.120 0.001 0.000 0.301 77 V C 0.266 176.346 176.094 -0.023 0.000 1.034 77 V CA -0.236 62.077 62.300 0.021 0.000 0.865 77 V CB 1.386 33.227 31.823 0.030 0.000 0.995 77 V HN 1.023 nan 8.190 nan 0.000 0.424 78 G N 4.992 113.774 108.800 -0.029 0.000 2.340 78 G HA2 0.441 4.402 3.960 0.001 0.000 0.299 78 G HA3 0.441 4.402 3.960 0.001 0.000 0.299 78 G C -3.157 171.729 174.900 -0.023 0.000 1.291 78 G CA -0.471 44.608 45.100 -0.034 0.000 0.841 78 G HN 0.385 nan 8.290 nan 0.000 0.500 79 P HA 0.192 nan 4.420 nan 0.000 0.218 79 P C 0.316 177.612 177.300 -0.007 0.000 1.793 79 P CA 0.219 63.312 63.100 -0.012 0.000 0.941 79 P CB -0.077 31.619 31.700 -0.007 0.000 1.919 80 T N 1.679 116.227 114.554 -0.010 0.000 2.918 80 T HA 0.196 4.547 4.350 0.001 0.000 0.302 80 T C -1.347 173.346 174.700 -0.012 0.000 1.045 80 T CA -1.445 60.649 62.100 -0.010 0.000 1.114 80 T CB 0.481 69.342 68.868 -0.010 0.000 0.965 80 T HN 0.014 nan 8.240 nan 0.000 0.540 81 P HA 0.088 nan 4.420 nan 0.000 0.221 81 P C -0.150 177.143 177.300 -0.012 0.000 1.150 81 P CA 0.502 63.595 63.100 -0.012 0.000 0.800 81 P CB 0.019 31.711 31.700 -0.013 0.000 0.787 82 V N -4.940 114.966 119.914 -0.013 0.000 3.087 82 V HA 0.522 4.643 4.120 0.001 0.000 0.306 82 V C -1.032 175.054 176.094 -0.013 0.000 1.187 82 V CA -1.405 60.887 62.300 -0.013 0.000 0.999 82 V CB 1.919 33.734 31.823 -0.012 0.000 1.049 82 V HN -0.276 nan 8.190 nan 0.000 0.431 83 N N 2.438 121.130 118.700 -0.013 0.000 2.497 83 N HA 0.524 5.265 4.740 0.001 0.000 0.268 83 N C -0.730 174.773 175.510 -0.012 0.000 1.171 83 N CA 0.263 53.305 53.050 -0.014 0.000 0.948 83 N CB 0.978 39.456 38.487 -0.015 0.000 1.069 83 N HN 0.758 nan 8.380 nan 0.000 0.460 84 I N 3.086 123.649 120.570 -0.011 0.000 2.466 84 I HA 0.283 4.454 4.170 0.001 0.000 0.289 84 I C -0.391 175.721 176.117 -0.008 0.000 1.026 84 I CA -0.761 60.532 61.300 -0.011 0.000 1.078 84 I CB 1.723 39.716 38.000 -0.012 0.000 1.249 84 I HN 0.152 nan 8.210 nan 0.000 0.429 85 I N 5.545 126.109 120.570 -0.009 0.000 2.297 85 I HA 0.400 4.570 4.170 0.001 0.000 0.291 85 I C 0.810 176.922 176.117 -0.008 0.000 1.033 85 I CA 0.032 61.328 61.300 -0.007 0.000 1.253 85 I CB 0.479 38.475 38.000 -0.008 0.000 1.396 85 I HN 0.614 nan 8.210 nan 0.000 0.476 86 G N 5.701 114.498 108.800 -0.004 0.000 2.642 86 G HA2 0.427 4.388 3.960 0.001 0.000 0.291 86 G HA3 0.427 4.388 3.960 0.001 0.000 0.291 86 G C 0.817 175.715 174.900 -0.003 0.000 1.345 86 G CA -0.553 44.544 45.100 -0.005 0.000 1.043 86 G HN 0.541 nan 8.290 nan 0.000 0.528 87 R N 0.136 120.634 120.500 -0.003 0.000 2.120 87 R HA -0.125 4.216 4.340 0.001 0.000 0.234 87 R C 2.396 178.698 176.300 0.003 0.000 1.123 87 R CA 1.394 57.493 56.100 -0.002 0.000 0.975 87 R CB -0.173 30.126 30.300 -0.002 0.000 0.866 87 R HN 0.699 nan 8.270 nan 0.000 0.446 88 N N 1.343 120.048 118.700 0.008 0.000 2.205 88 N HA -0.197 4.543 4.740 0.001 0.000 0.186 88 N C 1.534 177.052 175.510 0.013 0.000 1.015 88 N CA 1.494 54.552 53.050 0.013 0.000 0.862 88 N CB -0.255 38.244 38.487 0.020 0.000 0.986 88 N HN 0.300 nan 8.380 nan 0.000 0.429 89 L N -0.220 121.009 121.223 0.010 0.000 2.408 89 L HA 0.212 4.553 4.340 0.001 0.000 0.215 89 L C 2.435 179.306 176.870 0.002 0.000 1.081 89 L CA 0.001 54.847 54.840 0.010 0.000 0.840 89 L CB -0.161 41.905 42.059 0.012 0.000 1.002 89 L HN -0.013 nan 8.230 nan 0.000 0.468 90 L N -0.164 121.056 121.223 -0.006 0.000 2.083 90 L HA -0.174 4.167 4.340 0.001 0.000 0.209 90 L C 2.498 179.359 176.870 -0.015 0.000 1.083 90 L CA 1.427 56.257 54.840 -0.017 0.000 0.752 90 L CB -0.893 41.154 42.059 -0.019 0.000 0.899 90 L HN 0.251 nan 8.230 nan 0.000 0.433 91 T N -1.133 113.418 114.554 -0.005 0.000 2.915 91 T HA -0.169 4.182 4.350 0.001 0.000 0.269 91 T C 1.879 176.581 174.700 0.003 0.000 1.071 91 T CA 0.966 63.066 62.100 -0.001 0.000 1.132 91 T CB -0.096 68.774 68.868 0.003 0.000 0.878 91 T HN 0.404 nan 8.240 nan 0.000 0.479 92 Q N 0.663 120.468 119.800 0.008 0.000 2.119 92 Q HA 0.018 4.358 4.340 0.001 0.000 0.201 92 Q C 2.355 178.368 176.000 0.022 0.000 0.972 92 Q CA 1.075 56.888 55.803 0.017 0.000 0.847 92 Q CB -0.366 28.386 28.738 0.022 0.000 0.903 92 Q HN 0.707 nan 8.270 nan 0.000 0.433 93 I N -3.613 116.962 120.570 0.008 0.000 3.684 93 I HA 0.315 4.485 4.170 0.001 0.000 0.304 93 I C 0.827 176.921 176.117 -0.038 0.000 1.278 93 I CA 0.660 61.959 61.300 -0.002 0.000 1.272 93 I CB -0.075 37.897 38.000 -0.047 0.000 1.029 93 I HN 0.187 nan 8.210 nan 0.000 0.458 94 G N 1.671 110.457 108.800 -0.022 0.000 2.137 94 G HA2 -0.198 3.762 3.960 0.001 0.000 0.237 94 G HA3 -0.198 3.762 3.960 0.001 0.000 0.237 94 G C 0.321 175.196 174.900 -0.042 0.000 1.002 94 G CA -0.004 45.084 45.100 -0.021 0.000 0.702 94 G HN 0.941 nan 8.290 nan 0.000 0.515 95 A N 0.208 122.997 122.820 -0.052 0.000 2.401 95 A HA 0.814 5.135 4.320 0.001 0.000 0.259 95 A C 0.799 178.367 177.584 -0.026 0.000 1.103 95 A CA 1.105 53.110 52.037 -0.052 0.000 0.789 95 A CB 0.503 19.468 19.000 -0.057 0.000 1.035 95 A HN 1.875 nan 8.150 nan 0.000 0.491 96 T N 0.199 114.741 114.554 -0.020 0.000 2.906 96 T HA 0.667 5.017 4.350 0.001 0.000 0.295 96 T C -0.487 174.219 174.700 0.009 0.000 1.075 96 T CA -0.728 61.370 62.100 -0.003 0.000 1.005 96 T CB 0.822 69.689 68.868 -0.002 0.000 1.136 96 T HN 0.425 nan 8.240 nan 0.000 0.498 97 L N 2.261 123.503 121.223 0.031 0.000 2.334 97 L HA 0.561 4.901 4.340 0.001 0.000 0.277 97 L C 0.223 177.153 176.870 0.100 0.000 1.075 97 L CA -0.788 54.091 54.840 0.066 0.000 0.804 97 L CB 0.837 42.946 42.059 0.084 0.000 1.174 97 L HN 0.682 nan 8.230 nan 0.000 0.438 98 N N 3.056 121.833 118.700 0.128 0.000 2.264 98 N HA 0.650 5.391 4.740 0.001 0.000 0.288 98 N C -1.240 174.400 175.510 0.216 0.000 1.094 98 N CA -0.338 52.767 53.050 0.092 0.000 0.817 98 N CB 2.938 41.437 38.487 0.019 0.000 1.604 98 N HN 0.414 nan 8.380 nan 0.000 0.473 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574