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 3k4v_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD 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 0.000 177.317 177.300 0.028 0.000 1.155 1 P CA 0.000 63.124 63.100 0.040 0.000 0.800 1 P CB 0.000 31.735 31.700 0.059 0.000 0.726 2 Q N 2.303 122.120 119.800 0.029 0.000 2.331 2 Q HA 0.668 5.009 4.340 0.001 0.000 0.272 2 Q C -1.636 174.381 176.000 0.027 0.000 1.062 2 Q CA -0.749 55.069 55.803 0.024 0.000 0.806 2 Q CB 1.951 30.706 28.738 0.029 0.000 1.312 2 Q HN 0.527 nan 8.270 nan 0.000 0.431 3 I N 3.736 124.315 120.570 0.016 0.000 2.382 3 I HA 0.252 4.422 4.170 0.001 0.000 0.286 3 I C 0.480 176.601 176.117 0.007 0.000 1.002 3 I CA -0.665 60.645 61.300 0.017 0.000 1.135 3 I CB 1.951 39.953 38.000 0.003 0.000 1.288 3 I HN 0.736 nan 8.210 nan 0.000 0.448 4 T N 3.588 118.163 114.554 0.036 0.000 2.788 4 T HA 0.446 4.797 4.350 0.001 0.000 0.287 4 T C 0.436 175.098 174.700 -0.062 0.000 1.007 4 T CA -0.481 61.621 62.100 0.004 0.000 1.005 4 T CB 1.301 70.261 68.868 0.153 0.000 1.012 4 T HN 0.488 nan 8.240 nan 0.000 0.530 5 L N -0.096 120.970 121.223 -0.262 0.000 3.066 5 L HA 0.335 4.675 4.340 0.001 0.000 0.265 5 L C 0.947 177.657 176.870 -0.267 0.000 1.232 5 L CA -0.568 54.128 54.840 -0.240 0.000 1.031 5 L CB -0.142 41.760 42.059 -0.263 0.000 1.379 5 L HN 0.773 nan 8.230 nan 0.000 0.563 6 W N 1.070 122.372 121.300 0.004 0.000 2.465 6 W HA -0.029 4.632 4.660 0.002 0.000 0.268 6 W C 0.937 177.456 176.519 0.001 0.000 1.242 6 W CA 0.251 57.598 57.345 0.003 0.000 1.248 6 W CB 0.052 29.515 29.460 0.004 0.000 1.118 6 W HN 0.005 nan 8.180 nan 0.000 0.587 7 K N -0.016 120.485 120.400 0.170 0.000 2.350 7 K HA 0.459 4.780 4.320 0.001 0.000 0.241 7 K C -0.202 176.421 176.600 0.039 0.000 0.994 7 K CA -1.237 55.107 56.287 0.096 0.000 0.839 7 K CB 1.509 34.063 32.500 0.090 0.000 1.244 7 K HN -0.334 nan 8.250 nan 0.000 0.443 8 R N 2.091 122.606 120.500 0.024 0.000 2.522 8 R HA 0.034 4.374 4.340 0.001 0.000 0.284 8 R C -1.980 174.321 176.300 0.003 0.000 1.032 8 R CA -1.065 55.037 56.100 0.003 0.000 1.049 8 R CB -0.107 30.194 30.300 0.002 0.000 0.956 8 R HN 0.311 nan 8.270 nan 0.000 0.422 9 P HA 0.066 nan 4.420 nan 0.000 0.244 9 P C -0.738 176.558 177.300 -0.007 0.000 1.769 9 P CA 0.182 63.277 63.100 -0.009 0.000 1.102 9 P CB 0.151 31.836 31.700 -0.024 0.000 1.937 10 L N 3.057 124.281 121.223 0.001 0.000 2.312 10 L HA 0.512 4.853 4.340 0.001 0.000 0.281 10 L C 0.875 177.749 176.870 0.006 0.000 1.070 10 L CA -0.787 54.053 54.840 0.001 0.000 0.805 10 L CB 1.584 43.645 42.059 0.003 0.000 1.174 10 L HN 0.124 nan 8.230 nan 0.000 0.434 11 V N -0.930 118.986 119.914 0.004 0.000 3.130 11 V HA 0.597 4.718 4.120 0.001 0.000 0.310 11 V C -0.172 175.927 176.094 0.009 0.000 1.158 11 V CA -0.684 61.623 62.300 0.011 0.000 1.029 11 V CB 1.903 33.736 31.823 0.017 0.000 1.057 11 V HN 0.636 nan 8.190 nan 0.000 0.436 12 T N 4.031 118.592 114.554 0.013 0.000 2.817 12 T HA 0.671 5.022 4.350 0.001 0.000 0.293 12 T C 0.015 174.721 174.700 0.011 0.000 0.964 12 T CA 0.115 62.220 62.100 0.008 0.000 1.085 12 T CB 0.457 69.329 68.868 0.007 0.000 0.921 12 T HN 0.938 nan 8.240 nan 0.000 0.502 13 I N -0.293 120.279 120.570 0.004 0.000 2.957 13 I HA 0.751 4.921 4.170 0.001 0.000 0.310 13 I C -0.647 175.468 176.117 -0.004 0.000 1.063 13 I CA -1.255 60.047 61.300 0.003 0.000 1.033 13 I CB 2.199 40.198 38.000 -0.002 0.000 1.230 13 I HN 0.334 nan 8.210 nan 0.000 0.447 14 K N 4.815 125.212 120.400 -0.004 0.000 2.413 14 K HA 0.660 4.981 4.320 0.001 0.000 0.257 14 K C -1.817 174.773 176.600 -0.017 0.000 0.946 14 K CA -0.673 55.607 56.287 -0.011 0.000 0.823 14 K CB 2.078 34.573 32.500 -0.008 0.000 1.109 14 K HN 0.807 nan 8.250 nan 0.000 0.427 15 I N 2.373 122.926 120.570 -0.027 0.000 2.607 15 I HA 0.330 4.500 4.170 0.001 0.000 0.290 15 I C 0.410 176.496 176.117 -0.052 0.000 1.129 15 I CA 0.108 61.383 61.300 -0.041 0.000 1.042 15 I CB 1.778 39.747 38.000 -0.052 0.000 1.242 15 I HN 0.873 nan 8.210 nan 0.000 0.421 16 G N 4.470 113.236 108.800 -0.056 0.000 2.203 16 G HA2 -0.175 3.785 3.960 0.001 0.000 0.263 16 G HA3 -0.175 3.785 3.960 0.001 0.000 0.263 16 G C 1.060 175.937 174.900 -0.039 0.000 1.012 16 G CA 0.500 45.565 45.100 -0.059 0.000 0.749 16 G HN 2.110 nan 8.290 nan 0.000 0.512 17 G N -2.364 106.419 108.800 -0.029 0.000 2.159 17 G HA2 -0.193 3.768 3.960 0.001 0.000 0.256 17 G HA3 -0.193 3.768 3.960 0.001 0.000 0.256 17 G C 0.139 175.027 174.900 -0.021 0.000 0.977 17 G CA 1.087 46.175 45.100 -0.021 0.000 0.652 17 G HN 1.166 nan 8.290 nan 0.000 0.531 18 Q N -0.488 119.297 119.800 -0.025 0.000 2.345 18 Q HA 0.683 5.024 4.340 0.001 0.000 0.268 18 Q C 0.190 176.177 176.000 -0.021 0.000 1.054 18 Q CA -0.665 55.124 55.803 -0.023 0.000 0.835 18 Q CB 2.073 30.793 28.738 -0.029 0.000 1.339 18 Q HN 0.364 nan 8.270 nan 0.000 0.447 19 L N 1.762 122.975 121.223 -0.017 0.000 2.312 19 L HA 0.473 4.814 4.340 0.001 0.000 0.281 19 L C 0.267 177.128 176.870 -0.015 0.000 1.070 19 L CA -0.088 54.744 54.840 -0.014 0.000 0.805 19 L CB 0.689 42.742 42.059 -0.010 0.000 1.174 19 L HN 0.340 nan 8.230 nan 0.000 0.434 20 K N 1.676 122.068 120.400 -0.014 0.000 2.495 20 K HA 0.518 4.839 4.320 0.001 0.000 0.268 20 K C -1.338 175.256 176.600 -0.010 0.000 1.008 20 K CA -1.015 55.263 56.287 -0.015 0.000 0.882 20 K CB 2.362 34.850 32.500 -0.021 0.000 1.443 20 K HN 0.297 nan 8.250 nan 0.000 0.447 21 E N 0.460 120.654 120.200 -0.009 0.000 2.191 21 E HA 0.648 4.999 4.350 0.001 0.000 0.274 21 E C -1.725 174.870 176.600 -0.009 0.000 0.948 21 E CA -0.499 55.897 56.400 -0.006 0.000 0.802 21 E CB 1.747 31.444 29.700 -0.004 0.000 1.137 21 E HN 0.633 nan 8.360 nan 0.000 0.397 22 A N 3.133 125.948 122.820 -0.007 0.000 2.572 22 A HA 0.597 4.917 4.320 0.001 0.000 0.295 22 A C -1.854 175.723 177.584 -0.011 0.000 1.072 22 A CA -0.784 51.246 52.037 -0.011 0.000 0.691 22 A CB 1.088 20.081 19.000 -0.012 0.000 1.291 22 A HN 0.564 nan 8.150 nan 0.000 0.404 23 L N 1.594 122.808 121.223 -0.016 0.000 2.276 23 L HA 0.537 4.877 4.340 0.001 0.000 0.286 23 L C -0.690 176.165 176.870 -0.024 0.000 1.061 23 L CA -0.213 54.615 54.840 -0.019 0.000 0.807 23 L CB 0.569 42.615 42.059 -0.021 0.000 1.177 23 L HN 0.578 nan 8.230 nan 0.000 0.429 24 L N 5.167 126.374 121.223 -0.027 0.000 2.385 24 L HA 0.258 4.599 4.340 0.001 0.000 0.281 24 L C -0.414 176.430 176.870 -0.043 0.000 1.106 24 L CA 0.064 54.883 54.840 -0.036 0.000 0.856 24 L CB 0.216 42.252 42.059 -0.039 0.000 1.186 24 L HN 0.597 nan 8.230 nan 0.000 0.453 25 D N 1.847 122.220 120.400 -0.045 0.000 2.420 25 D HA 0.104 4.745 4.640 0.001 0.000 0.255 25 D C 1.115 177.381 176.300 -0.056 0.000 1.185 25 D CA -0.401 53.569 54.000 -0.050 0.000 0.904 25 D CB 1.436 42.210 40.800 -0.043 0.000 1.102 25 D HN 0.564 nan 8.370 nan 0.000 0.534 26 T N -0.286 114.228 114.554 -0.067 0.000 3.007 26 T HA 0.027 4.377 4.350 0.001 0.000 0.270 26 T C 1.675 176.333 174.700 -0.071 0.000 1.107 26 T CA 0.734 62.790 62.100 -0.074 0.000 1.118 26 T CB 0.081 68.892 68.868 -0.095 0.000 0.889 26 T HN 0.298 nan 8.240 nan 0.000 0.506 27 G N 0.581 109.342 108.800 -0.066 0.000 2.985 27 G HA2 0.506 4.467 3.960 0.001 0.000 0.209 27 G HA3 0.506 4.467 3.960 0.001 0.000 0.209 27 G C 0.432 175.299 174.900 -0.054 0.000 1.165 27 G CA 0.026 45.089 45.100 -0.062 0.000 0.776 27 G HN 0.810 nan 8.290 nan 0.000 0.541 28 A N 0.410 123.200 122.820 -0.050 0.000 2.276 28 A HA 0.541 4.862 4.320 0.001 0.000 0.316 28 A C 0.625 178.188 177.584 -0.036 0.000 1.229 28 A CA -0.481 51.530 52.037 -0.044 0.000 0.851 28 A CB 0.914 19.890 19.000 -0.040 0.000 1.165 28 A HN 0.034 nan 8.150 nan 0.000 0.513 29 D N 0.831 121.212 120.400 -0.032 0.000 2.144 29 D HA -0.033 4.608 4.640 0.001 0.000 0.200 29 D C -0.018 176.274 176.300 -0.014 0.000 0.978 29 D CA 1.538 55.525 54.000 -0.022 0.000 0.833 29 D CB 0.230 41.021 40.800 -0.015 0.000 0.961 29 D HN 0.618 nan 8.370 nan 0.000 0.470 30 D N -0.663 119.729 120.400 -0.012 0.000 2.423 30 D HA 0.274 4.914 4.640 0.001 0.000 0.235 30 D C -0.382 175.915 176.300 -0.005 0.000 1.011 30 D CA -0.340 53.659 54.000 -0.001 0.000 0.963 30 D CB 1.636 42.441 40.800 0.008 0.000 1.349 30 D HN -0.274 nan 8.370 nan 0.000 0.508 31 T N 0.603 115.160 114.554 0.004 0.000 2.749 31 T HA 0.455 4.806 4.350 0.001 0.000 0.287 31 T C -0.206 174.498 174.700 0.007 0.000 0.970 31 T CA -0.484 61.617 62.100 0.001 0.000 0.980 31 T CB 0.872 69.743 68.868 0.004 0.000 0.924 31 T HN 0.042 nan 8.240 nan 0.000 0.456 32 V N 5.503 125.416 119.914 -0.003 0.000 2.531 32 V HA 0.537 4.657 4.120 0.001 0.000 0.301 32 V C -0.575 175.513 176.094 -0.011 0.000 1.034 32 V CA -0.946 61.353 62.300 -0.001 0.000 0.865 32 V CB 1.629 33.448 31.823 -0.007 0.000 0.995 32 V HN 0.715 nan 8.190 nan 0.000 0.424 33 I N 3.188 123.750 120.570 -0.013 0.000 2.603 33 I HA 0.425 4.596 4.170 0.001 0.000 0.300 33 I C 0.610 176.709 176.117 -0.030 0.000 1.017 33 I CA -0.715 60.569 61.300 -0.027 0.000 1.098 33 I CB 2.119 40.094 38.000 -0.041 0.000 1.279 33 I HN 0.902 nan 8.210 nan 0.000 0.437 34 E N 3.022 123.203 120.200 -0.032 0.000 2.458 34 E HA -0.065 4.286 4.350 0.001 0.000 0.264 34 E C -0.298 176.275 176.600 -0.044 0.000 1.097 34 E CA -0.381 55.999 56.400 -0.033 0.000 0.973 34 E CB 0.601 30.283 29.700 -0.030 0.000 0.963 34 E HN 0.446 nan 8.360 nan 0.000 0.451 35 E N 1.975 122.150 120.200 -0.043 0.000 2.480 35 E HA 0.037 4.388 4.350 0.001 0.000 0.258 35 E C -0.406 176.160 176.600 -0.058 0.000 0.984 35 E CA 0.613 56.981 56.400 -0.053 0.000 0.930 35 E CB 0.230 29.902 29.700 -0.046 0.000 0.936 35 E HN 0.537 nan 8.360 nan 0.000 0.466 36 M N 1.211 120.765 119.600 -0.076 0.000 2.603 36 M HA 0.445 4.926 4.480 0.001 0.000 0.275 36 M C -1.201 175.042 176.300 -0.096 0.000 1.226 36 M CA -0.788 54.464 55.300 -0.080 0.000 0.870 36 M CB 1.780 34.325 32.600 -0.090 0.000 1.716 36 M HN 0.149 nan 8.290 nan 0.000 0.482 37 S N 2.503 118.158 115.700 -0.074 0.000 2.528 37 S HA 0.622 5.093 4.470 0.001 0.000 0.277 37 S C -0.584 173.948 174.600 -0.114 0.000 1.297 37 S CA -0.569 57.591 58.200 -0.065 0.000 1.052 37 S CB 0.305 63.488 63.200 -0.029 0.000 0.917 37 S HN 0.520 nan 8.310 nan 0.000 0.492 38 L N 4.869 125.996 121.223 -0.159 0.000 2.385 38 L HA 0.484 4.825 4.340 0.001 0.000 0.273 38 L C -2.103 174.738 176.870 -0.049 0.000 0.990 38 L CA -2.076 52.615 54.840 -0.248 0.000 0.821 38 L CB 2.203 43.825 42.059 -0.729 0.000 1.279 38 L HN 0.442 nan 8.230 nan 0.000 0.412 39 P HA 0.487 nan 4.420 nan 0.000 0.274 39 P C -0.102 177.334 177.300 0.227 0.000 1.237 39 P CA 0.160 63.330 63.100 0.118 0.000 0.793 39 P CB 1.286 33.027 31.700 0.067 0.000 0.977 40 G N 0.606 109.559 108.800 0.255 0.000 2.541 40 G HA2 -0.076 3.885 3.960 0.001 0.000 0.686 40 G HA3 -0.076 3.885 3.960 0.001 0.000 0.686 40 G C -0.983 174.104 174.900 0.311 0.000 1.286 40 G CA -1.024 44.230 45.100 0.256 0.000 0.894 40 G HN 0.693 nan 8.290 nan 0.000 0.575 41 R N -0.122 120.473 120.500 0.158 0.000 2.539 41 R HA 0.625 4.966 4.340 0.001 0.000 0.275 41 R C 0.404 176.680 176.300 -0.040 0.000 1.077 41 R CA 0.299 56.397 56.100 -0.003 0.000 1.097 41 R CB 0.800 31.055 30.300 -0.075 0.000 1.018 41 R HN 0.802 nan 8.270 nan 0.000 0.483 42 W N 0.188 121.314 121.300 -0.290 0.000 3.042 42 W HA 0.517 5.177 4.660 0.001 0.000 0.342 42 W C -1.566 174.791 176.519 -0.269 0.000 1.240 42 W CA -1.171 55.877 57.345 -0.494 0.000 1.166 42 W CB 0.864 29.694 29.460 -1.049 0.000 1.469 42 W HN 0.507 nan 8.180 nan 0.000 0.579 43 K N 0.503 120.966 120.400 0.104 0.000 2.508 43 K HA 0.593 4.914 4.320 0.001 0.000 0.260 43 K C -3.038 173.740 176.600 0.298 0.000 0.949 43 K CA -1.972 54.327 56.287 0.019 0.000 0.834 43 K CB 2.408 34.873 32.500 -0.058 0.000 1.365 43 K HN -0.116 nan 8.250 nan 0.000 0.437 44 P HA 0.131 nan 4.420 nan 0.000 0.271 44 P C -1.215 176.166 177.300 0.134 0.000 1.216 44 P CA -0.290 62.966 63.100 0.261 0.000 0.776 44 P CB 0.662 32.489 31.700 0.213 0.000 0.881 45 K N 1.921 122.390 120.400 0.115 0.000 2.532 45 K HA 0.572 4.892 4.320 0.001 0.000 0.265 45 K C -1.311 175.346 176.600 0.094 0.000 0.948 45 K CA -0.738 55.602 56.287 0.089 0.000 0.842 45 K CB 1.407 33.960 32.500 0.087 0.000 1.392 45 K HN 0.309 nan 8.250 nan 0.000 0.436 46 M N 4.626 124.292 119.600 0.109 0.000 2.294 46 M HA 0.457 4.938 4.480 0.001 0.000 0.335 46 M C -0.425 176.043 176.300 0.279 0.000 1.079 46 M CA -0.749 54.658 55.300 0.178 0.000 0.982 46 M CB 1.059 33.731 32.600 0.120 0.000 1.651 46 M HN 0.604 nan 8.290 nan 0.000 0.437 47 I N -0.460 120.270 120.570 0.268 0.000 2.689 47 I HA 0.984 5.155 4.170 0.001 0.000 0.299 47 I C -0.113 175.925 176.117 -0.131 0.000 1.059 47 I CA -0.817 60.560 61.300 0.129 0.000 1.055 47 I CB 2.352 40.374 38.000 0.037 0.000 1.243 47 I HN 0.630 nan 8.210 nan 0.000 0.425 48 G N 2.098 110.584 108.800 -0.524 0.000 2.453 48 G HA2 0.805 4.765 3.960 0.001 0.000 0.323 48 G HA3 0.805 4.765 3.960 0.001 0.000 0.323 48 G C -0.704 173.894 174.900 -0.502 0.000 1.198 48 G CA -0.601 43.850 45.100 -1.081 0.000 0.959 48 G HN 1.124 nan 8.290 nan 0.000 0.482 49 G N -0.578 107.968 108.800 -0.423 0.000 2.815 49 G HA2 0.478 4.438 3.960 0.001 0.000 0.305 49 G HA3 0.478 4.438 3.960 0.001 0.000 0.305 49 G C -0.707 174.087 174.900 -0.176 0.000 1.277 49 G CA -0.958 44.005 45.100 -0.229 0.000 0.795 49 G HN 0.660 nan 8.290 nan 0.000 0.528 50 I N 1.549 122.053 120.570 -0.109 0.000 2.683 50 I HA 0.270 4.440 4.170 0.001 0.000 0.286 50 I C 1.583 177.661 176.117 -0.065 0.000 1.175 50 I CA 2.145 63.401 61.300 -0.073 0.000 1.429 50 I CB 0.688 38.657 38.000 -0.051 0.000 1.371 50 I HN 1.212 nan 8.210 nan 0.000 0.569 51 G N 3.939 112.712 108.800 -0.045 0.000 2.232 51 G HA2 -0.079 3.882 3.960 0.001 0.000 0.226 51 G HA3 -0.079 3.882 3.960 0.001 0.000 0.226 51 G C 0.533 175.425 174.900 -0.014 0.000 0.996 51 G CA -0.098 44.987 45.100 -0.025 0.000 0.626 51 G HN 1.526 nan 8.290 nan 0.000 0.509 52 G N -1.144 107.622 108.800 -0.056 0.000 2.384 52 G HA2 0.359 4.320 3.960 0.001 0.000 0.204 52 G HA3 0.359 4.320 3.960 0.001 0.000 0.204 52 G C -0.473 174.361 174.900 -0.109 0.000 1.237 52 G CA -0.127 44.975 45.100 0.003 0.000 1.060 52 G HN 1.136 nan 8.290 nan 0.000 0.514 53 F N 0.831 120.782 119.950 0.000 0.000 2.432 53 F HA 0.796 5.323 4.527 -0.000 0.000 0.329 53 F C 1.093 176.893 175.800 0.001 0.000 1.076 53 F CA -0.301 57.700 58.000 0.001 0.000 1.018 53 F CB 1.714 40.716 39.000 0.003 0.000 1.201 53 F HN 0.640 nan 8.300 nan 0.000 0.489 54 I N -0.716 119.955 120.570 0.167 0.000 2.785 54 I HA 0.549 4.719 4.170 0.001 0.000 0.302 54 I C -0.924 175.262 176.117 0.115 0.000 1.069 54 I CA -1.153 60.212 61.300 0.108 0.000 1.045 54 I CB 2.079 40.107 38.000 0.045 0.000 1.236 54 I HN 0.458 nan 8.210 nan 0.000 0.429 55 K N 4.283 124.729 120.400 0.077 0.000 2.276 55 K HA 0.582 4.903 4.320 0.001 0.000 0.283 55 K C -0.712 175.908 176.600 0.035 0.000 1.044 55 K CA -0.502 55.821 56.287 0.061 0.000 0.944 55 K CB 1.208 33.734 32.500 0.042 0.000 1.012 55 K HN 0.667 nan 8.250 nan 0.000 0.472 56 V N 0.860 120.798 119.914 0.040 0.000 3.102 56 V HA 0.602 4.722 4.120 0.001 0.000 0.312 56 V C -0.920 175.173 176.094 -0.002 0.000 1.135 56 V CA -1.269 61.039 62.300 0.014 0.000 1.022 56 V CB 1.791 33.637 31.823 0.038 0.000 1.056 56 V HN 0.755 nan 8.190 nan 0.000 0.436 57 R N 1.721 122.184 120.500 -0.063 0.000 2.229 57 R HA 0.437 4.778 4.340 0.001 0.000 0.328 57 R C -0.553 175.768 176.300 0.035 0.000 1.009 57 R CA -0.388 55.636 56.100 -0.128 0.000 0.864 57 R CB 1.596 31.556 30.300 -0.567 0.000 1.085 57 R HN 0.891 nan 8.270 nan 0.000 0.453 58 Q N 3.532 123.379 119.800 0.078 0.000 2.322 58 Q HA 0.163 4.504 4.340 0.001 0.000 0.256 58 Q C -1.398 174.615 176.000 0.021 0.000 0.960 58 Q CA -0.404 55.456 55.803 0.096 0.000 0.934 58 Q CB 0.652 29.443 28.738 0.088 0.000 1.200 58 Q HN 0.492 nan 8.270 nan 0.000 0.435 59 Y N 2.817 123.191 120.300 0.124 0.000 2.331 59 Y HA 0.274 4.825 4.550 0.001 0.000 0.338 59 Y C -0.193 175.754 175.900 0.078 0.000 0.976 59 Y CA -0.807 57.366 58.100 0.121 0.000 1.137 59 Y CB 1.254 39.769 38.460 0.091 0.000 1.172 59 Y HN 0.590 nan 8.280 nan 0.000 0.478 60 D N 2.631 123.139 120.400 0.179 0.000 2.294 60 D HA 0.151 4.792 4.640 0.001 0.000 0.250 60 D C -0.012 176.357 176.300 0.115 0.000 1.058 60 D CA -0.092 53.979 54.000 0.119 0.000 0.950 60 D CB 0.915 41.758 40.800 0.071 0.000 1.158 60 D HN 0.454 nan 8.370 nan 0.000 0.453 61 Q N -0.057 119.791 119.800 0.080 0.000 2.468 61 Q HA -0.167 4.174 4.340 0.001 0.000 0.289 61 Q C -0.536 175.504 176.000 0.067 0.000 1.299 61 Q CA 0.557 56.398 55.803 0.063 0.000 0.838 61 Q CB -1.111 27.660 28.738 0.054 0.000 1.195 61 Q HN 0.414 nan 8.270 nan 0.000 0.456 62 I N 1.096 121.707 120.570 0.069 0.000 2.428 62 I HA 0.243 4.414 4.170 0.001 0.000 0.289 62 I C 1.279 177.411 176.117 0.026 0.000 1.019 62 I CA -0.623 60.705 61.300 0.046 0.000 1.351 62 I CB 0.736 38.757 38.000 0.034 0.000 1.412 62 I HN 0.106 nan 8.210 nan 0.000 0.513 63 I N 7.158 127.738 120.570 0.016 0.000 2.352 63 I HA 0.349 4.520 4.170 0.001 0.000 0.290 63 I C 0.114 176.232 176.117 0.002 0.000 1.036 63 I CA -0.056 61.250 61.300 0.011 0.000 1.336 63 I CB 1.013 39.019 38.000 0.010 0.000 1.407 63 I HN 0.448 nan 8.210 nan 0.000 0.497 64 I N 5.908 126.482 120.570 0.007 0.000 2.865 64 I HA 0.402 4.573 4.170 0.001 0.000 0.302 64 I C -1.009 175.116 176.117 0.013 0.000 1.140 64 I CA -0.467 60.835 61.300 0.003 0.000 1.021 64 I CB 2.620 40.620 38.000 0.000 0.000 1.233 64 I HN 0.624 nan 8.210 nan 0.000 0.427 65 E N 6.872 127.080 120.200 0.013 0.000 2.187 65 E HA 0.539 4.889 4.350 0.001 0.000 0.268 65 E C -1.625 174.995 176.600 0.034 0.000 0.896 65 E CA -0.715 55.700 56.400 0.026 0.000 0.766 65 E CB 1.781 31.489 29.700 0.013 0.000 1.142 65 E HN 0.545 nan 8.360 nan 0.000 0.408 66 I N 3.678 124.286 120.570 0.064 0.000 2.448 66 I HA 0.313 4.484 4.170 0.001 0.000 0.281 66 I C 0.169 176.362 176.117 0.127 0.000 1.027 66 I CA -0.426 60.913 61.300 0.066 0.000 1.111 66 I CB 1.687 39.711 38.000 0.040 0.000 1.236 66 I HN 0.804 nan 8.210 nan 0.000 0.452 67 A N 4.670 127.546 122.820 0.093 0.000 2.745 67 A HA -0.095 4.226 4.320 0.001 0.000 0.296 67 A C 1.501 179.159 177.584 0.122 0.000 1.500 67 A CA 1.092 53.198 52.037 0.115 0.000 0.766 67 A CB -1.808 17.276 19.000 0.140 0.000 1.030 67 A HN 1.832 nan 8.150 nan 0.000 0.489 68 G N -2.656 106.169 108.800 0.042 0.000 2.199 68 G HA2 -0.235 3.726 3.960 0.001 0.000 0.254 68 G HA3 -0.235 3.726 3.960 0.001 0.000 0.254 68 G C -0.069 174.741 174.900 -0.150 0.000 0.982 68 G CA 0.957 46.015 45.100 -0.070 0.000 0.632 68 G HN 1.708 nan 8.290 nan 0.000 0.529 69 H N 1.112 120.180 119.070 -0.003 0.000 2.489 69 H HA 0.617 5.174 4.556 0.002 0.000 0.322 69 H C 0.267 175.594 175.328 -0.003 0.000 1.091 69 H CA -0.454 55.593 56.048 -0.002 0.000 1.291 69 H CB 1.055 30.815 29.762 -0.003 0.000 1.436 69 H HN -0.008 nan 8.280 nan 0.000 0.480 70 K N 1.757 122.215 120.400 0.096 0.000 2.185 70 K HA 0.728 5.049 4.320 0.001 0.000 0.271 70 K C -0.273 176.363 176.600 0.061 0.000 1.013 70 K CA -0.540 55.782 56.287 0.058 0.000 0.943 70 K CB 1.509 34.028 32.500 0.031 0.000 0.998 70 K HN 0.726 nan 8.250 nan 0.000 0.468 71 A N 2.251 125.095 122.820 0.040 0.000 2.587 71 A HA 0.799 5.120 4.320 0.001 0.000 0.293 71 A C -1.181 176.417 177.584 0.024 0.000 1.087 71 A CA -0.802 51.253 52.037 0.031 0.000 0.692 71 A CB 1.165 20.181 19.000 0.026 0.000 1.291 71 A HN 0.588 nan 8.150 nan 0.000 0.407 72 I N 0.924 121.508 120.570 0.022 0.000 2.500 72 I HA 0.651 4.822 4.170 0.001 0.000 0.286 72 I C 0.385 176.517 176.117 0.026 0.000 1.063 72 I CA -0.153 61.161 61.300 0.024 0.000 1.062 72 I CB 2.049 40.063 38.000 0.024 0.000 1.223 72 I HN 1.041 nan 8.210 nan 0.000 0.435 73 G N 3.252 112.071 108.800 0.031 0.000 2.494 73 G HA2 0.353 4.314 3.960 0.001 0.000 0.308 73 G HA3 0.353 4.314 3.960 0.001 0.000 0.308 73 G C -1.320 173.610 174.900 0.051 0.000 1.263 73 G CA -0.444 44.677 45.100 0.035 0.000 0.840 73 G HN 0.285 nan 8.290 nan 0.000 0.479 74 T N 0.398 114.984 114.554 0.053 0.000 2.832 74 T HA 0.533 4.884 4.350 0.001 0.000 0.296 74 T C -0.250 174.494 174.700 0.073 0.000 0.968 74 T CA 0.007 62.152 62.100 0.075 0.000 1.107 74 T CB 1.284 70.191 68.868 0.065 0.000 0.916 74 T HN 0.513 nan 8.240 nan 0.000 0.517 75 V N 5.129 125.109 119.914 0.109 0.000 2.540 75 V HA 0.458 4.579 4.120 0.001 0.000 0.302 75 V C -0.294 175.889 176.094 0.149 0.000 1.035 75 V CA -0.907 61.447 62.300 0.089 0.000 0.873 75 V CB 1.722 33.569 31.823 0.039 0.000 0.992 75 V HN 0.710 nan 8.190 nan 0.000 0.428 76 L N 4.947 126.231 121.223 0.102 0.000 2.295 76 L HA 0.657 4.998 4.340 0.001 0.000 0.285 76 L C -0.632 176.286 176.870 0.080 0.000 1.035 76 L CA -0.792 54.116 54.840 0.112 0.000 0.806 76 L CB 1.793 43.893 42.059 0.069 0.000 1.214 76 L HN 0.326 nan 8.230 nan 0.000 0.426 77 V N 2.400 122.374 119.914 0.099 0.000 2.384 77 V HA 0.916 5.037 4.120 0.001 0.000 0.287 77 V C 0.434 176.523 176.094 -0.007 0.000 1.020 77 V CA -0.163 62.155 62.300 0.029 0.000 0.850 77 V CB 1.156 32.996 31.823 0.030 0.000 0.987 77 V HN 1.016 nan 8.190 nan 0.000 0.436 78 G N 5.466 114.254 108.800 -0.019 0.000 2.340 78 G HA2 0.432 4.393 3.960 0.001 0.000 0.299 78 G HA3 0.432 4.393 3.960 0.001 0.000 0.299 78 G C -3.165 171.724 174.900 -0.019 0.000 1.291 78 G CA -0.529 44.556 45.100 -0.024 0.000 0.841 78 G HN 0.380 nan 8.290 nan 0.000 0.500 79 P HA 0.202 nan 4.420 nan 0.000 0.220 79 P C 0.141 177.435 177.300 -0.011 0.000 1.806 79 P CA 0.249 63.342 63.100 -0.013 0.000 0.976 79 P CB 0.017 31.712 31.700 -0.008 0.000 1.952 80 T N 1.869 116.415 114.554 -0.014 0.000 2.889 80 T HA 0.322 4.673 4.350 0.001 0.000 0.291 80 T C -1.237 173.453 174.700 -0.016 0.000 0.995 80 T CA -1.788 60.303 62.100 -0.016 0.000 1.092 80 T CB 0.670 69.527 68.868 -0.018 0.000 0.954 80 T HN 0.039 nan 8.240 nan 0.000 0.506 81 P HA 0.193 nan 4.420 nan 0.000 0.236 81 P C -0.448 176.843 177.300 -0.015 0.000 1.177 81 P CA 0.246 63.338 63.100 -0.014 0.000 0.773 81 P CB 0.242 31.934 31.700 -0.013 0.000 0.878 82 V N 0.686 120.590 119.914 -0.017 0.000 2.733 82 V HA 0.237 4.358 4.120 0.001 0.000 0.306 82 V C -0.348 175.735 176.094 -0.019 0.000 1.084 82 V CA -1.054 61.236 62.300 -0.017 0.000 0.905 82 V CB 2.086 33.898 31.823 -0.017 0.000 1.010 82 V HN -0.092 nan 8.190 nan 0.000 0.424 83 N N 4.720 123.409 118.700 -0.018 0.000 2.513 83 N HA 0.472 5.213 4.740 0.001 0.000 0.268 83 N C -0.483 175.016 175.510 -0.019 0.000 1.180 83 N CA 0.078 53.117 53.050 -0.019 0.000 0.948 83 N CB 1.304 39.779 38.487 -0.020 0.000 1.083 83 N HN 0.791 nan 8.380 nan 0.000 0.455 84 I N -1.370 119.189 120.570 -0.020 0.000 2.582 84 I HA 0.478 4.648 4.170 0.001 0.000 0.292 84 I C -0.893 175.212 176.117 -0.020 0.000 1.066 84 I CA -1.004 60.283 61.300 -0.022 0.000 1.053 84 I CB 1.833 39.818 38.000 -0.026 0.000 1.241 84 I HN 0.060 nan 8.210 nan 0.000 0.421 85 I N 5.096 125.653 120.570 -0.022 0.000 2.297 85 I HA 0.504 4.674 4.170 0.001 0.000 0.291 85 I C 0.892 176.992 176.117 -0.027 0.000 1.033 85 I CA 0.075 61.362 61.300 -0.022 0.000 1.253 85 I CB 0.502 38.489 38.000 -0.022 0.000 1.396 85 I HN 0.905 nan 8.210 nan 0.000 0.476 86 G N 5.715 114.501 108.800 -0.023 0.000 2.642 86 G HA2 0.410 4.371 3.960 0.001 0.000 0.291 86 G HA3 0.410 4.371 3.960 0.001 0.000 0.291 86 G C 0.834 175.717 174.900 -0.028 0.000 1.345 86 G CA -0.538 44.546 45.100 -0.027 0.000 1.043 86 G HN 0.547 nan 8.290 nan 0.000 0.528 87 R N 0.147 120.630 120.500 -0.030 0.000 2.152 87 R HA -0.121 4.220 4.340 0.001 0.000 0.232 87 R C 2.352 178.638 176.300 -0.023 0.000 1.117 87 R CA 1.353 57.434 56.100 -0.032 0.000 0.981 87 R CB -0.141 30.139 30.300 -0.033 0.000 0.870 87 R HN 0.691 nan 8.270 nan 0.000 0.451 88 N N 1.171 119.863 118.700 -0.014 0.000 2.289 88 N HA -0.187 4.553 4.740 0.001 0.000 0.184 88 N C 1.461 176.967 175.510 -0.007 0.000 1.016 88 N CA 1.414 54.461 53.050 -0.006 0.000 0.872 88 N CB -0.160 38.329 38.487 0.003 0.000 0.973 88 N HN 0.304 nan 8.380 nan 0.000 0.433 89 L N -0.356 120.860 121.223 -0.012 0.000 2.575 89 L HA 0.247 4.588 4.340 0.001 0.000 0.228 89 L C 2.293 179.145 176.870 -0.030 0.000 1.075 89 L CA -0.050 54.782 54.840 -0.014 0.000 0.867 89 L CB -0.036 42.018 42.059 -0.008 0.000 1.097 89 L HN -0.031 nan 8.230 nan 0.000 0.485 90 L N 0.186 121.385 121.223 -0.039 0.000 2.131 90 L HA -0.158 4.182 4.340 0.001 0.000 0.210 90 L C 2.753 179.588 176.870 -0.058 0.000 1.092 90 L CA 1.834 56.639 54.840 -0.057 0.000 0.759 90 L CB -0.862 41.162 42.059 -0.058 0.000 0.903 90 L HN 0.420 nan 8.230 nan 0.000 0.435 91 T N -3.599 110.930 114.554 -0.041 0.000 2.867 91 T HA -0.205 4.146 4.350 0.001 0.000 0.268 91 T C 1.747 176.428 174.700 -0.032 0.000 1.057 91 T CA 0.916 62.995 62.100 -0.035 0.000 1.136 91 T CB -0.203 68.651 68.868 -0.024 0.000 0.874 91 T HN 0.386 nan 8.240 nan 0.000 0.466 92 Q N 0.810 120.594 119.800 -0.027 0.000 2.187 92 Q HA 0.160 4.501 4.340 0.001 0.000 0.199 92 Q C 2.319 178.303 176.000 -0.026 0.000 0.957 92 Q CA 1.145 56.939 55.803 -0.015 0.000 0.857 92 Q CB -0.325 28.412 28.738 -0.001 0.000 0.929 92 Q HN 0.837 nan 8.270 nan 0.000 0.453 93 I N -4.210 116.318 120.570 -0.070 0.000 3.793 93 I HA 0.353 4.524 4.170 0.001 0.000 0.315 93 I C 0.868 176.865 176.117 -0.201 0.000 1.275 93 I CA 0.603 61.807 61.300 -0.161 0.000 1.214 93 I CB 0.108 37.943 38.000 -0.275 0.000 1.018 93 I HN 0.149 nan 8.210 nan 0.000 0.439 94 G N 1.591 110.326 108.800 -0.109 0.000 2.132 94 G HA2 -0.182 3.778 3.960 0.001 0.000 0.234 94 G HA3 -0.182 3.778 3.960 0.001 0.000 0.234 94 G C 0.340 175.186 174.900 -0.089 0.000 0.989 94 G CA -0.067 44.985 45.100 -0.080 0.000 0.676 94 G HN 0.910 nan 8.290 nan 0.000 0.522 95 A N 0.206 122.964 122.820 -0.103 0.000 2.425 95 A HA 0.802 5.123 4.320 0.001 0.000 0.249 95 A C 0.831 178.377 177.584 -0.064 0.000 1.084 95 A CA 1.204 53.188 52.037 -0.088 0.000 0.781 95 A CB 0.457 19.401 19.000 -0.093 0.000 1.019 95 A HN 1.843 nan 8.150 nan 0.000 0.490 96 T N -0.527 113.994 114.554 -0.054 0.000 2.901 96 T HA 0.614 4.965 4.350 0.001 0.000 0.293 96 T C -0.850 173.817 174.700 -0.056 0.000 1.084 96 T CA -0.701 61.369 62.100 -0.049 0.000 1.008 96 T CB 1.154 70.005 68.868 -0.029 0.000 1.170 96 T HN 0.671 nan 8.240 nan 0.000 0.509 97 L N 2.110 123.289 121.223 -0.074 0.000 2.298 97 L HA 0.522 4.863 4.340 0.001 0.000 0.284 97 L C -0.264 176.575 176.870 -0.052 0.000 1.013 97 L CA -0.468 54.310 54.840 -0.103 0.000 0.824 97 L CB 0.922 42.865 42.059 -0.193 0.000 1.221 97 L HN 0.888 nan 8.230 nan 0.000 0.418 98 N N 4.909 123.616 118.700 0.011 0.000 2.446 98 N HA 0.529 5.269 4.740 0.001 0.000 0.265 98 N C -1.361 174.280 175.510 0.218 0.000 0.975 98 N CA -0.449 52.664 53.050 0.106 0.000 0.928 98 N CB 1.017 39.542 38.487 0.065 0.000 1.160 98 N HN 0.429 nan 8.380 nan 0.000 0.495 99 F N 0.000 119.935 119.950 -0.025 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574