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 1gno_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.318 177.300 0.031 0.000 1.155 1 P CA 0.000 63.127 63.100 0.045 0.000 0.800 1 P CB 0.000 31.733 31.700 0.056 0.000 0.726 2 Q N 2.466 122.287 119.800 0.034 0.000 2.303 2 Q HA 0.613 4.944 4.340 -0.016 0.000 0.257 2 Q C -0.874 175.150 176.000 0.041 0.000 0.941 2 Q CA -0.654 55.169 55.803 0.034 0.000 0.931 2 Q CB 0.961 29.722 28.738 0.038 0.000 1.215 2 Q HN 0.483 nan 8.270 nan 0.000 0.437 3 I N 3.787 124.379 120.570 0.036 0.000 2.378 3 I HA 0.289 4.450 4.170 -0.016 0.000 0.291 3 I C 0.325 176.467 176.117 0.042 0.000 0.992 3 I CA -0.791 60.533 61.300 0.040 0.000 1.154 3 I CB 1.830 39.846 38.000 0.026 0.000 1.315 3 I HN 0.650 nan 8.210 nan 0.000 0.448 4 T N 3.653 118.251 114.554 0.073 0.000 2.918 4 T HA 0.478 4.819 4.350 -0.016 0.000 0.283 4 T C 0.592 175.295 174.700 0.005 0.000 1.001 4 T CA -0.786 61.359 62.100 0.075 0.000 1.041 4 T CB 1.568 70.569 68.868 0.222 0.000 1.028 4 T HN 0.456 nan 8.240 nan 0.000 0.511 5 L N 0.200 121.317 121.223 -0.176 0.000 2.741 5 L HA 0.259 4.589 4.340 -0.016 0.000 0.237 5 L C 1.122 177.798 176.870 -0.323 0.000 1.178 5 L CA -0.378 54.322 54.840 -0.233 0.000 0.973 5 L CB -0.458 41.452 42.059 -0.249 0.000 1.255 5 L HN 0.780 nan 8.230 nan 0.000 0.498 6 W N 0.180 121.478 121.300 -0.004 0.000 2.402 6 W HA -0.062 4.589 4.660 -0.015 0.000 0.286 6 W C 1.378 177.894 176.519 -0.005 0.000 1.221 6 W CA 0.362 57.703 57.345 -0.005 0.000 1.257 6 W CB 0.110 29.569 29.460 -0.003 0.000 1.120 6 W HN 0.140 nan 8.180 nan 0.000 0.551 7 Q N 0.082 119.982 119.800 0.167 0.000 2.348 7 Q HA 0.320 4.650 4.340 -0.016 0.000 0.271 7 Q C -0.146 175.877 176.000 0.039 0.000 1.067 7 Q CA -1.113 54.749 55.803 0.098 0.000 0.839 7 Q CB 1.677 30.479 28.738 0.106 0.000 1.354 7 Q HN -0.025 nan 8.270 nan 0.000 0.447 8 R N 2.320 122.833 120.500 0.022 0.000 2.523 8 R HA -0.013 4.318 4.340 -0.016 0.000 0.281 8 R C -1.874 174.432 176.300 0.009 0.000 0.969 8 R CA -0.485 55.618 56.100 0.004 0.000 1.093 8 R CB -0.109 30.194 30.300 0.004 0.000 0.917 8 R HN 0.236 nan 8.270 nan 0.000 0.408 9 P HA 0.066 nan 4.420 nan 0.000 0.268 9 P C -0.821 176.483 177.300 0.007 0.000 1.541 9 P CA 0.338 63.441 63.100 0.006 0.000 1.093 9 P CB 0.343 32.041 31.700 -0.004 0.000 1.551 10 L N 3.667 124.898 121.223 0.013 0.000 2.329 10 L HA 0.595 4.926 4.340 -0.016 0.000 0.279 10 L C 0.158 177.037 176.870 0.016 0.000 1.014 10 L CA -0.967 53.880 54.840 0.011 0.000 0.814 10 L CB 2.418 44.484 42.059 0.012 0.000 1.257 10 L HN 0.087 nan 8.230 nan 0.000 0.424 11 V N 1.393 121.315 119.914 0.015 0.000 3.102 11 V HA 0.478 4.588 4.120 -0.016 0.000 0.312 11 V C -0.236 175.869 176.094 0.018 0.000 1.135 11 V CA -0.363 61.950 62.300 0.021 0.000 1.022 11 V CB 2.969 34.807 31.823 0.025 0.000 1.056 11 V HN 0.753 nan 8.190 nan 0.000 0.436 12 T N 5.267 119.834 114.554 0.021 0.000 2.817 12 T HA 0.577 4.917 4.350 -0.016 0.000 0.293 12 T C -0.250 174.461 174.700 0.019 0.000 0.964 12 T CA 0.102 62.212 62.100 0.015 0.000 1.085 12 T CB 0.288 69.164 68.868 0.012 0.000 0.921 12 T HN 0.611 nan 8.240 nan 0.000 0.502 13 I N -0.284 120.292 120.570 0.011 0.000 2.846 13 I HA 0.757 4.918 4.170 -0.016 0.000 0.307 13 I C -0.753 175.365 176.117 0.002 0.000 1.053 13 I CA -1.291 60.015 61.300 0.011 0.000 1.050 13 I CB 2.371 40.375 38.000 0.007 0.000 1.239 13 I HN 0.378 nan 8.210 nan 0.000 0.439 14 K N 5.148 125.549 120.400 0.001 0.000 2.535 14 K HA 0.686 4.997 4.320 -0.016 0.000 0.253 14 K C -1.797 174.798 176.600 -0.009 0.000 0.953 14 K CA -0.591 55.693 56.287 -0.005 0.000 0.863 14 K CB 2.018 34.517 32.500 -0.003 0.000 1.111 14 K HN 0.795 nan 8.250 nan 0.000 0.431 15 I N 2.210 122.769 120.570 -0.018 0.000 2.607 15 I HA 0.389 4.550 4.170 -0.016 0.000 0.290 15 I C 0.377 176.472 176.117 -0.037 0.000 1.129 15 I CA 0.070 61.353 61.300 -0.028 0.000 1.042 15 I CB 1.868 39.845 38.000 -0.038 0.000 1.242 15 I HN 0.810 nan 8.210 nan 0.000 0.421 16 G N 4.612 113.389 108.800 -0.038 0.000 2.321 16 G HA2 -0.097 3.854 3.960 -0.016 0.000 0.287 16 G HA3 -0.097 3.854 3.960 -0.016 0.000 0.287 16 G C 1.075 175.961 174.900 -0.024 0.000 1.018 16 G CA 0.597 45.674 45.100 -0.038 0.000 0.855 16 G HN 2.197 nan 8.290 nan 0.000 0.507 17 G N -2.227 106.563 108.800 -0.016 0.000 2.179 17 G HA2 -0.228 3.722 3.960 -0.016 0.000 0.260 17 G HA3 -0.228 3.722 3.960 -0.016 0.000 0.260 17 G C 0.156 175.048 174.900 -0.014 0.000 0.977 17 G CA 1.167 46.260 45.100 -0.012 0.000 0.641 17 G HN 1.206 nan 8.290 nan 0.000 0.533 18 Q N -0.852 118.936 119.800 -0.019 0.000 2.342 18 Q HA 0.721 5.051 4.340 -0.016 0.000 0.267 18 Q C -0.727 175.264 176.000 -0.017 0.000 1.038 18 Q CA -1.083 54.709 55.803 -0.019 0.000 0.832 18 Q CB 2.079 30.802 28.738 -0.026 0.000 1.323 18 Q HN 0.096 nan 8.270 nan 0.000 0.448 19 L N 2.688 123.903 121.223 -0.013 0.000 2.265 19 L HA 0.442 4.773 4.340 -0.016 0.000 0.288 19 L C -0.557 176.307 176.870 -0.011 0.000 1.058 19 L CA 0.189 55.023 54.840 -0.010 0.000 0.809 19 L CB 0.749 42.803 42.059 -0.007 0.000 1.179 19 L HN 0.492 nan 8.230 nan 0.000 0.429 20 K N 1.701 122.095 120.400 -0.010 0.000 2.466 20 K HA 0.595 4.906 4.320 -0.016 0.000 0.260 20 K C -1.166 175.430 176.600 -0.006 0.000 1.011 20 K CA -0.743 55.538 56.287 -0.011 0.000 0.871 20 K CB 1.723 34.213 32.500 -0.017 0.000 1.404 20 K HN 0.459 nan 8.250 nan 0.000 0.450 21 E N 0.105 120.302 120.200 -0.006 0.000 2.199 21 E HA 0.753 5.094 4.350 -0.016 0.000 0.269 21 E C -1.689 174.909 176.600 -0.002 0.000 0.899 21 E CA -0.865 55.535 56.400 -0.001 0.000 0.772 21 E CB 1.645 31.346 29.700 0.000 0.000 1.155 21 E HN 0.570 nan 8.360 nan 0.000 0.408 22 A N 4.255 127.075 122.820 0.001 0.000 2.475 22 A HA 0.432 4.742 4.320 -0.016 0.000 0.301 22 A C -1.319 176.265 177.584 0.000 0.000 1.059 22 A CA -0.739 51.297 52.037 -0.002 0.000 0.710 22 A CB 1.158 20.157 19.000 -0.002 0.000 1.288 22 A HN 0.667 nan 8.150 nan 0.000 0.408 23 L N 2.269 123.490 121.223 -0.002 0.000 2.367 23 L HA 0.221 4.552 4.340 -0.016 0.000 0.275 23 L C -0.967 175.901 176.870 -0.004 0.000 1.129 23 L CA -0.563 54.275 54.840 -0.003 0.000 0.839 23 L CB 0.680 42.735 42.059 -0.006 0.000 1.133 23 L HN 0.619 nan 8.230 nan 0.000 0.453 24 L N 5.051 126.271 121.223 -0.004 0.000 2.313 24 L HA 0.240 4.570 4.340 -0.016 0.000 0.282 24 L C -0.053 176.811 176.870 -0.010 0.000 1.092 24 L CA 0.343 55.179 54.840 -0.006 0.000 0.831 24 L CB 0.584 42.639 42.059 -0.006 0.000 1.159 24 L HN 0.448 nan 8.230 nan 0.000 0.442 25 D N 1.150 121.545 120.400 -0.009 0.000 2.420 25 D HA 0.153 4.783 4.640 -0.016 0.000 0.255 25 D C 1.128 177.422 176.300 -0.009 0.000 1.185 25 D CA -0.114 53.879 54.000 -0.011 0.000 0.904 25 D CB 1.178 41.972 40.800 -0.009 0.000 1.102 25 D HN 0.645 nan 8.370 nan 0.000 0.534 26 T N -0.358 114.190 114.554 -0.011 0.000 3.051 26 T HA -0.003 4.338 4.350 -0.016 0.000 0.269 26 T C 1.632 176.328 174.700 -0.006 0.000 1.127 26 T CA 0.678 62.774 62.100 -0.007 0.000 1.107 26 T CB 0.043 68.907 68.868 -0.007 0.000 0.898 26 T HN 0.295 nan 8.240 nan 0.000 0.517 27 G N 0.466 109.261 108.800 -0.009 0.000 3.181 27 G HA2 0.522 4.473 3.960 -0.016 0.000 0.219 27 G HA3 0.522 4.473 3.960 -0.016 0.000 0.219 27 G C 0.310 175.208 174.900 -0.003 0.000 1.182 27 G CA -0.027 45.069 45.100 -0.007 0.000 0.791 27 G HN 0.812 nan 8.290 nan 0.000 0.537 28 A N 0.290 123.109 122.820 -0.001 0.000 2.291 28 A HA 0.542 4.853 4.320 -0.016 0.000 0.311 28 A C 0.558 178.145 177.584 0.005 0.000 1.224 28 A CA -0.529 51.509 52.037 0.003 0.000 0.821 28 A CB 1.008 20.009 19.000 0.002 0.000 1.172 28 A HN 0.033 nan 8.150 nan 0.000 0.494 29 D N 0.977 121.382 120.400 0.009 0.000 2.178 29 D HA -0.053 4.578 4.640 -0.016 0.000 0.202 29 D C 0.077 176.385 176.300 0.013 0.000 0.974 29 D CA 1.551 55.557 54.000 0.010 0.000 0.841 29 D CB 0.326 41.133 40.800 0.013 0.000 0.953 29 D HN 0.605 nan 8.370 nan 0.000 0.478 30 D N -0.765 119.644 120.400 0.015 0.000 2.525 30 D HA 0.294 4.925 4.640 -0.016 0.000 0.249 30 D C -0.369 175.940 176.300 0.016 0.000 1.072 30 D CA -0.324 53.687 54.000 0.019 0.000 1.067 30 D CB 1.411 42.226 40.800 0.024 0.000 1.282 30 D HN -0.287 nan 8.370 nan 0.000 0.587 31 T N 0.457 115.023 114.554 0.020 0.000 2.758 31 T HA 0.429 4.769 4.350 -0.016 0.000 0.285 31 T C -0.672 174.037 174.700 0.016 0.000 0.981 31 T CA -0.509 61.599 62.100 0.015 0.000 0.965 31 T CB 1.024 69.901 68.868 0.014 0.000 0.927 31 T HN 0.103 nan 8.240 nan 0.000 0.448 32 V N 6.740 126.658 119.914 0.008 0.000 2.483 32 V HA 0.658 4.768 4.120 -0.016 0.000 0.297 32 V C -1.276 174.813 176.094 -0.008 0.000 1.027 32 V CA -0.753 61.550 62.300 0.005 0.000 0.855 32 V CB 0.902 32.730 31.823 0.008 0.000 0.995 32 V HN 0.767 nan 8.190 nan 0.000 0.424 33 L N 5.523 126.735 121.223 -0.018 0.000 2.342 33 L HA 0.610 4.940 4.340 -0.016 0.000 0.271 33 L C 0.274 177.123 176.870 -0.036 0.000 1.008 33 L CA -0.951 53.872 54.840 -0.029 0.000 0.818 33 L CB 2.066 44.099 42.059 -0.042 0.000 1.296 33 L HN 0.843 nan 8.230 nan 0.000 0.427 34 E N 0.606 120.786 120.200 -0.034 0.000 2.565 34 E HA -0.123 4.217 4.350 -0.016 0.000 0.268 34 E C -0.313 176.258 176.600 -0.048 0.000 1.000 34 E CA -0.421 55.958 56.400 -0.036 0.000 0.964 34 E CB 0.477 30.159 29.700 -0.031 0.000 0.955 34 E HN 0.462 nan 8.360 nan 0.000 0.459 35 E N 3.084 123.255 120.200 -0.049 0.000 2.765 35 E HA -0.033 4.308 4.350 -0.016 0.000 0.256 35 E C -0.499 176.064 176.600 -0.061 0.000 0.935 35 E CA 1.127 57.492 56.400 -0.059 0.000 0.954 35 E CB 0.039 29.709 29.700 -0.050 0.000 0.908 35 E HN 0.545 nan 8.360 nan 0.000 0.500 36 M N 1.596 121.148 119.600 -0.080 0.000 2.605 36 M HA 0.279 4.749 4.480 -0.016 0.000 0.281 36 M C -0.972 175.267 176.300 -0.100 0.000 1.166 36 M CA -0.775 54.477 55.300 -0.081 0.000 0.875 36 M CB 1.534 34.080 32.600 -0.089 0.000 1.732 36 M HN 0.136 nan 8.290 nan 0.000 0.504 37 S N 1.812 117.470 115.700 -0.069 0.000 2.429 37 S HA 0.560 5.021 4.470 -0.016 0.000 0.292 37 S C -1.076 173.478 174.600 -0.077 0.000 1.183 37 S CA -0.260 57.912 58.200 -0.047 0.000 1.088 37 S CB -0.398 62.790 63.200 -0.020 0.000 1.018 37 S HN 0.508 nan 8.310 nan 0.000 0.511 38 L N 7.867 129.040 121.223 -0.084 0.000 2.436 38 L HA 0.605 4.935 4.340 -0.016 0.000 0.268 38 L C -2.130 174.775 176.870 0.059 0.000 0.974 38 L CA -1.755 52.997 54.840 -0.146 0.000 0.826 38 L CB 2.056 43.786 42.059 -0.548 0.000 1.291 38 L HN 0.476 nan 8.230 nan 0.000 0.406 39 P HA 0.516 nan 4.420 nan 0.000 0.271 39 P C 0.037 177.502 177.300 0.275 0.000 1.216 39 P CA 0.346 63.535 63.100 0.148 0.000 0.776 39 P CB 1.168 32.919 31.700 0.085 0.000 0.881 40 G N 1.891 110.850 108.800 0.265 0.000 2.352 40 G HA2 -0.078 3.872 3.960 -0.016 0.000 0.324 40 G HA3 -0.078 3.872 3.960 -0.016 0.000 0.324 40 G C -1.128 173.880 174.900 0.179 0.000 1.249 40 G CA -0.922 44.315 45.100 0.228 0.000 1.053 40 G HN 0.700 nan 8.290 nan 0.000 0.492 41 R N 0.037 120.556 120.500 0.031 0.000 2.536 41 R HA 0.716 5.047 4.340 -0.016 0.000 0.279 41 R C -0.204 175.924 176.300 -0.285 0.000 1.001 41 R CA -0.242 55.747 56.100 -0.186 0.000 1.027 41 R CB 1.099 31.298 30.300 -0.169 0.000 1.096 41 R HN 0.817 nan 8.270 nan 0.000 0.502 42 W N 0.684 121.742 121.300 -0.402 0.000 3.146 42 W HA 0.434 5.089 4.660 -0.007 0.000 0.319 42 W C -1.816 174.551 176.519 -0.253 0.000 1.258 42 W CA -0.983 56.050 57.345 -0.519 0.000 1.189 42 W CB 0.664 29.589 29.460 -0.891 0.000 1.412 42 W HN 0.354 nan 8.180 nan 0.000 0.567 43 K N 1.758 122.286 120.400 0.212 0.000 2.270 43 K HA 0.456 4.767 4.320 -0.016 0.000 0.255 43 K C -2.677 174.140 176.600 0.360 0.000 0.936 43 K CA -1.855 54.541 56.287 0.182 0.000 0.809 43 K CB 2.258 34.787 32.500 0.048 0.000 1.131 43 K HN -0.128 nan 8.250 nan 0.000 0.427 44 P HA -0.014 nan 4.420 nan 0.000 0.263 44 P C -1.030 176.344 177.300 0.123 0.000 1.195 44 P CA 0.191 63.436 63.100 0.241 0.000 0.762 44 P CB 0.502 32.322 31.700 0.199 0.000 0.799 45 K N 3.229 123.681 120.400 0.087 0.000 2.477 45 K HA 0.573 4.883 4.320 -0.016 0.000 0.255 45 K C -1.008 175.620 176.600 0.047 0.000 0.952 45 K CA -0.765 55.557 56.287 0.058 0.000 0.826 45 K CB 1.570 34.105 32.500 0.058 0.000 1.331 45 K HN 0.391 nan 8.250 nan 0.000 0.437 46 M N 4.879 124.500 119.600 0.034 0.000 2.311 46 M HA 0.442 4.913 4.480 -0.016 0.000 0.325 46 M C -0.286 176.042 176.300 0.046 0.000 1.061 46 M CA -0.945 54.381 55.300 0.043 0.000 0.957 46 M CB 1.466 34.069 32.600 0.006 0.000 1.646 46 M HN 0.561 nan 8.290 nan 0.000 0.434 47 I N -0.720 119.892 120.570 0.070 0.000 2.846 47 I HA 1.015 5.175 4.170 -0.016 0.000 0.307 47 I C -0.259 175.916 176.117 0.097 0.000 1.053 47 I CA -0.759 60.580 61.300 0.064 0.000 1.050 47 I CB 2.253 40.282 38.000 0.049 0.000 1.239 47 I HN 0.641 nan 8.210 nan 0.000 0.439 48 G N 1.415 110.263 108.800 0.080 0.000 2.473 48 G HA2 0.786 4.736 3.960 -0.016 0.000 0.321 48 G HA3 0.786 4.736 3.960 -0.016 0.000 0.321 48 G C -0.757 174.176 174.900 0.056 0.000 1.200 48 G CA -0.559 44.598 45.100 0.095 0.000 0.963 48 G HN 1.113 nan 8.290 nan 0.000 0.483 49 G N -0.761 108.066 108.800 0.045 0.000 2.911 49 G HA2 0.418 4.369 3.960 -0.016 0.000 0.299 49 G HA3 0.418 4.369 3.960 -0.016 0.000 0.299 49 G C 0.431 175.339 174.900 0.014 0.000 1.283 49 G CA -0.363 44.750 45.100 0.022 0.000 0.805 49 G HN 0.550 nan 8.290 nan 0.000 0.548 50 I N 0.830 121.401 120.570 0.002 0.000 2.286 50 I HA 0.038 4.199 4.170 -0.016 0.000 0.248 50 I C 2.572 178.682 176.117 -0.011 0.000 1.115 50 I CA 2.386 63.684 61.300 -0.004 0.000 1.392 50 I CB -0.139 37.856 38.000 -0.009 0.000 1.065 50 I HN 0.512 nan 8.210 nan 0.000 0.418 51 G N -0.954 107.833 108.800 -0.022 0.000 2.551 51 G HA2 0.432 4.383 3.960 -0.016 0.000 0.216 51 G HA3 0.432 4.383 3.960 -0.016 0.000 0.216 51 G C 0.775 175.638 174.900 -0.061 0.000 1.137 51 G CA 0.581 45.656 45.100 -0.042 0.000 0.798 51 G HN 0.771 nan 8.290 nan 0.000 0.536 52 G N -0.809 107.966 108.800 -0.041 0.000 2.302 52 G HA2 0.369 4.320 3.960 -0.016 0.000 0.276 52 G HA3 0.369 4.320 3.960 -0.016 0.000 0.276 52 G C -0.762 174.135 174.900 -0.006 0.000 1.316 52 G CA -0.506 44.555 45.100 -0.064 0.000 0.988 52 G HN 0.735 nan 8.290 nan 0.000 0.479 53 F N 0.302 120.251 119.950 -0.002 0.000 2.425 53 F HA 0.868 5.387 4.527 -0.015 0.000 0.331 53 F C 0.523 176.321 175.800 -0.002 0.000 1.085 53 F CA -1.367 56.633 58.000 -0.001 0.000 1.028 53 F CB 1.210 40.210 39.000 0.001 0.000 1.177 53 F HN 0.678 nan 8.300 nan 0.000 0.487 54 I N -0.325 120.368 120.570 0.204 0.000 2.785 54 I HA 0.686 4.847 4.170 -0.016 0.000 0.302 54 I C -1.091 175.108 176.117 0.136 0.000 1.069 54 I CA -1.370 60.004 61.300 0.124 0.000 1.045 54 I CB 2.163 40.187 38.000 0.039 0.000 1.236 54 I HN 0.478 nan 8.210 nan 0.000 0.429 55 K N 4.314 124.777 120.400 0.104 0.000 2.248 55 K HA 0.615 4.926 4.320 -0.016 0.000 0.281 55 K C -0.928 175.685 176.600 0.021 0.000 1.054 55 K CA -0.414 55.915 56.287 0.070 0.000 0.903 55 K CB 1.020 33.563 32.500 0.072 0.000 1.077 55 K HN 0.634 nan 8.250 nan 0.000 0.474 56 V N 1.085 121.007 119.914 0.013 0.000 3.040 56 V HA 0.663 4.773 4.120 -0.016 0.000 0.312 56 V C -0.580 175.491 176.094 -0.039 0.000 1.115 56 V CA -1.255 61.034 62.300 -0.018 0.000 0.998 56 V CB 1.935 33.765 31.823 0.011 0.000 1.042 56 V HN 0.645 nan 8.190 nan 0.000 0.433 57 R N 1.714 122.148 120.500 -0.110 0.000 2.312 57 R HA 0.498 4.828 4.340 -0.016 0.000 0.311 57 R C -0.484 175.853 176.300 0.061 0.000 1.004 57 R CA -0.419 55.592 56.100 -0.149 0.000 0.902 57 R CB 1.460 31.415 30.300 -0.576 0.000 1.073 57 R HN 0.855 nan 8.270 nan 0.000 0.457 58 Q N 3.138 123.006 119.800 0.114 0.000 2.314 58 Q HA 0.207 4.537 4.340 -0.016 0.000 0.259 58 Q C -1.427 174.622 176.000 0.082 0.000 0.951 58 Q CA -0.561 55.325 55.803 0.137 0.000 0.909 58 Q CB 0.860 29.660 28.738 0.102 0.000 1.236 58 Q HN 0.522 nan 8.270 nan 0.000 0.444 59 Y N 2.388 122.758 120.300 0.116 0.000 2.331 59 Y HA 0.270 4.815 4.550 -0.010 0.000 0.338 59 Y C -0.406 175.539 175.900 0.074 0.000 0.992 59 Y CA -0.761 57.408 58.100 0.115 0.000 1.121 59 Y CB 1.420 39.934 38.460 0.091 0.000 1.184 59 Y HN 0.607 nan 8.280 nan 0.000 0.469 60 D N 1.303 121.807 120.400 0.174 0.000 2.277 60 D HA 0.262 4.893 4.640 -0.016 0.000 0.250 60 D C -0.420 175.951 176.300 0.119 0.000 1.032 60 D CA -0.387 53.684 54.000 0.118 0.000 0.947 60 D CB 0.755 41.596 40.800 0.069 0.000 1.159 60 D HN 0.497 nan 8.370 nan 0.000 0.460 61 Q N -0.349 119.502 119.800 0.085 0.000 2.434 61 Q HA -0.173 4.157 4.340 -0.016 0.000 0.299 61 Q C -0.597 175.448 176.000 0.075 0.000 1.286 61 Q CA 0.287 56.131 55.803 0.069 0.000 0.872 61 Q CB -0.915 27.858 28.738 0.058 0.000 1.193 61 Q HN 0.351 nan 8.270 nan 0.000 0.466 62 I N 1.245 121.864 120.570 0.080 0.000 2.371 62 I HA 0.139 4.299 4.170 -0.016 0.000 0.290 62 I C 0.509 176.645 176.117 0.032 0.000 1.028 62 I CA -0.795 60.538 61.300 0.056 0.000 1.345 62 I CB 0.749 38.774 38.000 0.041 0.000 1.407 62 I HN 0.208 nan 8.210 nan 0.000 0.501 63 L N 8.497 129.735 121.223 0.024 0.000 2.462 63 L HA 0.256 4.587 4.340 -0.016 0.000 0.272 63 L C -0.332 176.544 176.870 0.011 0.000 1.166 63 L CA 0.812 55.664 54.840 0.019 0.000 0.880 63 L CB -0.082 41.987 42.059 0.017 0.000 1.142 63 L HN 0.268 nan 8.230 nan 0.000 0.473 64 I N 4.857 125.436 120.570 0.015 0.000 2.436 64 I HA 0.321 4.481 4.170 -0.016 0.000 0.289 64 I C -0.311 175.819 176.117 0.022 0.000 1.010 64 I CA -0.575 60.733 61.300 0.012 0.000 1.098 64 I CB 1.745 39.754 38.000 0.014 0.000 1.266 64 I HN 0.628 nan 8.210 nan 0.000 0.434 65 E N 6.324 126.537 120.200 0.020 0.000 2.146 65 E HA 0.527 4.868 4.350 -0.016 0.000 0.282 65 E C -0.898 175.728 176.600 0.042 0.000 0.989 65 E CA -0.366 56.053 56.400 0.032 0.000 0.799 65 E CB 1.971 31.679 29.700 0.013 0.000 1.088 65 E HN 0.401 nan 8.360 nan 0.000 0.397 66 I N 2.529 123.145 120.570 0.077 0.000 2.382 66 I HA 0.156 4.317 4.170 -0.016 0.000 0.285 66 I C -0.231 175.977 176.117 0.153 0.000 1.007 66 I CA -0.754 60.597 61.300 0.084 0.000 1.142 66 I CB 1.453 39.493 38.000 0.067 0.000 1.289 66 I HN 0.689 nan 8.210 nan 0.000 0.453 67 C N 6.275 125.641 119.300 0.110 0.000 3.727 67 C HA -0.160 4.291 4.460 -0.016 0.000 0.293 67 C C 1.715 176.768 174.990 0.105 0.000 1.339 67 C CA 0.804 59.898 59.018 0.128 0.000 2.150 67 C CB -2.328 25.510 27.740 0.163 0.000 1.383 67 C HN 1.329 nan 8.230 nan 0.000 0.614 68 G N 0.779 109.579 108.800 0.001 0.000 2.186 68 G HA2 -0.278 3.673 3.960 -0.016 0.000 0.266 68 G HA3 -0.278 3.673 3.960 -0.016 0.000 0.266 68 G C -0.244 174.505 174.900 -0.252 0.000 0.982 68 G CA 1.131 46.155 45.100 -0.128 0.000 0.670 68 G HN 1.039 nan 8.290 nan 0.000 0.533 69 H N -0.022 119.050 119.070 0.004 0.000 2.472 69 H HA 0.625 5.172 4.556 -0.016 0.000 0.338 69 H C 0.385 175.716 175.328 0.004 0.000 1.133 69 H CA -0.555 55.495 56.048 0.004 0.000 1.216 69 H CB 1.119 30.884 29.762 0.005 0.000 1.497 69 H HN 0.174 nan 8.280 nan 0.000 0.500 70 K N 1.501 121.967 120.400 0.109 0.000 2.118 70 K HA 0.801 5.111 4.320 -0.016 0.000 0.267 70 K C -0.738 175.900 176.600 0.064 0.000 0.991 70 K CA -0.870 55.457 56.287 0.066 0.000 0.916 70 K CB 1.925 34.448 32.500 0.038 0.000 1.041 70 K HN 0.654 nan 8.250 nan 0.000 0.455 71 A N 2.420 125.267 122.820 0.045 0.000 2.606 71 A HA 0.650 4.960 4.320 -0.016 0.000 0.293 71 A C -1.399 176.203 177.584 0.030 0.000 1.082 71 A CA -0.814 51.245 52.037 0.036 0.000 0.685 71 A CB 1.261 20.281 19.000 0.033 0.000 1.284 71 A HN 0.521 nan 8.150 nan 0.000 0.408 72 I N 0.701 121.288 120.570 0.028 0.000 2.545 72 I HA 0.798 4.959 4.170 -0.016 0.000 0.292 72 I C 0.514 176.650 176.117 0.032 0.000 1.040 72 I CA -0.038 61.280 61.300 0.031 0.000 1.068 72 I CB 1.301 39.319 38.000 0.030 0.000 1.251 72 I HN 1.134 nan 8.210 nan 0.000 0.424 73 G N 3.492 112.316 108.800 0.039 0.000 2.428 73 G HA2 0.343 4.293 3.960 -0.016 0.000 0.304 73 G HA3 0.343 4.293 3.960 -0.016 0.000 0.304 73 G C -1.301 173.634 174.900 0.058 0.000 1.303 73 G CA -0.511 44.614 45.100 0.042 0.000 0.825 73 G HN 0.397 nan 8.290 nan 0.000 0.484 74 T N 0.251 114.840 114.554 0.058 0.000 2.851 74 T HA 0.508 4.849 4.350 -0.016 0.000 0.298 74 T C -0.128 174.616 174.700 0.075 0.000 0.977 74 T CA -0.041 62.106 62.100 0.079 0.000 1.126 74 T CB 1.393 70.301 68.868 0.067 0.000 0.916 74 T HN 0.591 nan 8.240 nan 0.000 0.529 75 V N 4.607 124.584 119.914 0.105 0.000 2.588 75 V HA 0.466 4.577 4.120 -0.016 0.000 0.304 75 V C -0.393 175.779 176.094 0.131 0.000 1.042 75 V CA -0.903 61.445 62.300 0.079 0.000 0.877 75 V CB 1.864 33.708 31.823 0.035 0.000 0.996 75 V HN 0.727 nan 8.190 nan 0.000 0.425 76 L N 4.838 126.114 121.223 0.088 0.000 2.313 76 L HA 0.689 5.020 4.340 -0.016 0.000 0.283 76 L C -0.828 176.071 176.870 0.047 0.000 1.013 76 L CA -0.801 54.094 54.840 0.092 0.000 0.816 76 L CB 2.016 44.110 42.059 0.059 0.000 1.236 76 L HN 0.330 nan 8.230 nan 0.000 0.419 77 V N 2.369 122.311 119.914 0.047 0.000 2.448 77 V HA 0.927 5.037 4.120 -0.016 0.000 0.295 77 V C 0.299 176.367 176.094 -0.044 0.000 1.025 77 V CA -0.153 62.134 62.300 -0.021 0.000 0.859 77 V CB 1.538 33.328 31.823 -0.056 0.000 0.988 77 V HN 1.000 nan 8.190 nan 0.000 0.431 78 G N 5.417 114.190 108.800 -0.045 0.000 2.428 78 G HA2 0.424 4.374 3.960 -0.016 0.000 0.304 78 G HA3 0.424 4.374 3.960 -0.016 0.000 0.304 78 G C -3.031 171.849 174.900 -0.034 0.000 1.303 78 G CA -0.528 44.546 45.100 -0.044 0.000 0.825 78 G HN 0.347 nan 8.290 nan 0.000 0.484 79 P HA 0.150 nan 4.420 nan 0.000 0.269 79 P C 0.536 177.822 177.300 -0.023 0.000 1.601 79 P CA 0.344 63.429 63.100 -0.026 0.000 0.831 79 P CB -0.297 31.388 31.700 -0.025 0.000 1.688 80 T N 2.006 116.548 114.554 -0.020 0.000 2.907 80 T HA 0.189 4.530 4.350 -0.016 0.000 0.298 80 T C -0.835 173.854 174.700 -0.019 0.000 1.017 80 T CA -1.536 60.554 62.100 -0.017 0.000 1.118 80 T CB 0.509 69.368 68.868 -0.013 0.000 0.948 80 T HN 0.046 nan 8.240 nan 0.000 0.531 81 P HA 0.055 nan 4.420 nan 0.000 0.217 81 P C 0.412 177.702 177.300 -0.016 0.000 1.151 81 P CA 0.779 63.868 63.100 -0.018 0.000 0.828 81 P CB -0.098 31.591 31.700 -0.018 0.000 0.788 82 V N -3.025 116.880 119.914 -0.014 0.000 3.040 82 V HA 0.580 4.690 4.120 -0.016 0.000 0.312 82 V C -0.805 175.282 176.094 -0.013 0.000 1.115 82 V CA -1.347 60.946 62.300 -0.013 0.000 0.998 82 V CB 1.834 33.651 31.823 -0.010 0.000 1.042 82 V HN -0.184 nan 8.190 nan 0.000 0.433 83 N N 2.558 121.250 118.700 -0.013 0.000 2.497 83 N HA 0.526 5.256 4.740 -0.016 0.000 0.271 83 N C -0.820 174.684 175.510 -0.009 0.000 1.142 83 N CA 0.212 53.254 53.050 -0.013 0.000 0.965 83 N CB 1.198 39.676 38.487 -0.014 0.000 1.077 83 N HN 0.734 nan 8.380 nan 0.000 0.462 84 I N 3.202 123.768 120.570 -0.007 0.000 2.447 84 I HA 0.271 4.432 4.170 -0.016 0.000 0.287 84 I C -0.379 175.737 176.117 -0.002 0.000 1.023 84 I CA -0.728 60.569 61.300 -0.005 0.000 1.083 84 I CB 1.706 39.704 38.000 -0.003 0.000 1.245 84 I HN 0.166 nan 8.210 nan 0.000 0.434 85 I N 5.463 126.032 120.570 -0.002 0.000 2.325 85 I HA 0.411 4.572 4.170 -0.016 0.000 0.291 85 I C 0.842 176.959 176.117 0.000 0.000 1.019 85 I CA 0.116 61.416 61.300 0.000 0.000 1.302 85 I CB 0.585 38.586 38.000 0.000 0.000 1.401 85 I HN 0.631 nan 8.210 nan 0.000 0.485 86 G N 6.004 114.806 108.800 0.003 0.000 2.938 86 G HA2 0.433 4.384 3.960 -0.016 0.000 0.258 86 G HA3 0.433 4.384 3.960 -0.016 0.000 0.258 86 G C 0.768 175.670 174.900 0.002 0.000 1.356 86 G CA -0.548 44.554 45.100 0.003 0.000 1.052 86 G HN 0.541 nan 8.290 nan 0.000 0.550 87 R N 0.309 120.811 120.500 0.003 0.000 2.189 87 R HA -0.095 4.235 4.340 -0.016 0.000 0.223 87 R C 2.161 178.463 176.300 0.004 0.000 1.092 87 R CA 1.189 57.290 56.100 0.002 0.000 0.989 87 R CB -0.131 30.171 30.300 0.004 0.000 0.876 87 R HN 0.655 nan 8.270 nan 0.000 0.457 88 N N 0.857 119.562 118.700 0.009 0.000 2.289 88 N HA -0.164 4.567 4.740 -0.016 0.000 0.184 88 N C 1.400 176.916 175.510 0.010 0.000 1.016 88 N CA 1.208 54.265 53.050 0.011 0.000 0.872 88 N CB 0.003 38.501 38.487 0.017 0.000 0.973 88 N HN 0.199 nan 8.380 nan 0.000 0.433 89 L N 0.236 121.464 121.223 0.008 0.000 2.388 89 L HA 0.260 4.591 4.340 -0.016 0.000 0.209 89 L C 2.426 179.293 176.870 -0.004 0.000 1.061 89 L CA 0.231 55.075 54.840 0.006 0.000 0.834 89 L CB -0.787 41.278 42.059 0.009 0.000 1.029 89 L HN 0.073 nan 8.230 nan 0.000 0.473 90 L N 0.312 121.530 121.223 -0.008 0.000 2.127 90 L HA -0.226 4.105 4.340 -0.016 0.000 0.211 90 L C 2.526 179.382 176.870 -0.023 0.000 1.089 90 L CA 1.916 56.744 54.840 -0.020 0.000 0.757 90 L CB -0.624 41.426 42.059 -0.014 0.000 0.899 90 L HN 0.424 nan 8.230 nan 0.000 0.434 91 T N -4.419 110.127 114.554 -0.013 0.000 3.023 91 T HA -0.185 4.156 4.350 -0.016 0.000 0.266 91 T C 1.736 176.426 174.700 -0.015 0.000 1.093 91 T CA 0.636 62.728 62.100 -0.013 0.000 1.129 91 T CB -0.085 68.780 68.868 -0.005 0.000 0.899 91 T HN 0.331 nan 8.240 nan 0.000 0.491 92 Q N 0.627 120.420 119.800 -0.012 0.000 2.297 92 Q HA 0.151 4.482 4.340 -0.016 0.000 0.204 92 Q C 2.011 178.001 176.000 -0.018 0.000 0.962 92 Q CA 0.993 56.792 55.803 -0.007 0.000 0.879 92 Q CB -0.189 28.552 28.738 0.005 0.000 0.947 92 Q HN 0.871 nan 8.270 nan 0.000 0.462 93 I N -4.586 115.956 120.570 -0.048 0.000 3.904 93 I HA 0.397 4.558 4.170 -0.016 0.000 0.333 93 I C 0.732 176.762 176.117 -0.145 0.000 1.361 93 I CA 0.475 61.707 61.300 -0.113 0.000 1.116 93 I CB 0.222 38.121 38.000 -0.169 0.000 1.028 93 I HN 0.125 nan 8.210 nan 0.000 0.398 94 G N 1.433 110.186 108.800 -0.079 0.000 2.143 94 G HA2 -0.317 3.634 3.960 -0.016 0.000 0.248 94 G HA3 -0.317 3.634 3.960 -0.016 0.000 0.248 94 G C 0.282 175.147 174.900 -0.060 0.000 0.991 94 G CA 0.113 45.176 45.100 -0.061 0.000 0.689 94 G HN 0.595 nan 8.290 nan 0.000 0.522 95 C N 2.554 121.817 119.300 -0.062 0.000 2.566 95 C HA 0.719 5.170 4.460 -0.016 0.000 0.393 95 C C 1.238 176.213 174.990 -0.025 0.000 1.309 95 C CA 0.684 59.672 59.018 -0.049 0.000 1.801 95 C CB -0.859 26.851 27.740 -0.050 0.000 2.493 95 C HN 0.921 nan 8.230 nan 0.000 0.575 96 T N 5.544 120.088 114.554 -0.016 0.000 2.924 96 T HA 0.636 4.976 4.350 -0.016 0.000 0.291 96 T C -0.683 174.024 174.700 0.012 0.000 1.045 96 T CA -0.981 61.117 62.100 -0.003 0.000 1.015 96 T CB 1.137 70.002 68.868 -0.006 0.000 1.103 96 T HN 0.380 nan 8.240 nan 0.000 0.496 97 L N 2.100 123.341 121.223 0.029 0.000 2.379 97 L HA 0.569 4.899 4.340 -0.016 0.000 0.269 97 L C 0.226 177.140 176.870 0.073 0.000 1.084 97 L CA -0.354 54.524 54.840 0.063 0.000 0.802 97 L CB 1.032 43.157 42.059 0.109 0.000 1.175 97 L HN 0.796 nan 8.230 nan 0.000 0.448 98 N N 2.226 120.992 118.700 0.109 0.000 2.397 98 N HA 0.542 5.272 4.740 -0.016 0.000 0.291 98 N C -1.269 174.362 175.510 0.201 0.000 1.065 98 N CA -0.162 52.938 53.050 0.084 0.000 0.884 98 N CB 2.724 41.239 38.487 0.047 0.000 1.551 98 N HN 0.437 nan 8.380 nan 0.000 0.487 99 F N 0.000 119.943 119.950 -0.012 0.000 2.286 99 F HA 0.000 4.517 4.527 -0.016 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574