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 1kjg_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.722 31.700 0.036 0.000 0.726 2 Q N 0.720 120.532 119.800 0.020 0.000 2.325 2 Q HA 0.667 5.005 4.340 -0.004 0.000 0.262 2 Q C -1.054 174.962 176.000 0.026 0.000 0.968 2 Q CA -0.630 55.185 55.803 0.020 0.000 0.877 2 Q CB 0.919 29.673 28.738 0.028 0.000 1.253 2 Q HN 0.369 nan 8.270 nan 0.000 0.448 3 I N 3.825 124.406 120.570 0.017 0.000 2.362 3 I HA 0.292 4.459 4.170 -0.004 0.000 0.289 3 I C 0.412 176.537 176.117 0.014 0.000 0.994 3 I CA -0.803 60.510 61.300 0.021 0.000 1.158 3 I CB 1.848 39.851 38.000 0.006 0.000 1.315 3 I HN 0.682 nan 8.210 nan 0.000 0.451 4 T N 3.536 118.116 114.554 0.043 0.000 2.816 4 T HA 0.473 4.821 4.350 -0.004 0.000 0.282 4 T C 0.420 175.073 174.700 -0.078 0.000 0.993 4 T CA -0.622 61.486 62.100 0.012 0.000 0.994 4 T CB 1.322 70.309 68.868 0.198 0.000 1.025 4 T HN 0.479 nan 8.240 nan 0.000 0.529 5 L N 0.103 121.145 121.223 -0.301 0.000 3.017 5 L HA 0.323 4.661 4.340 -0.004 0.000 0.255 5 L C 0.850 177.522 176.870 -0.329 0.000 1.247 5 L CA -0.563 54.103 54.840 -0.289 0.000 1.038 5 L CB -0.293 41.590 42.059 -0.294 0.000 1.380 5 L HN 0.770 nan 8.230 nan 0.000 0.548 6 W N 1.176 122.470 121.300 -0.010 0.000 2.519 6 W HA -0.002 4.657 4.660 -0.002 0.000 0.266 6 W C 1.434 177.947 176.519 -0.010 0.000 1.253 6 W CA 0.453 57.792 57.345 -0.010 0.000 1.274 6 W CB -0.075 29.381 29.460 -0.007 0.000 1.114 6 W HN 0.056 nan 8.180 nan 0.000 0.596 7 K N 0.801 121.294 120.400 0.155 0.000 2.400 7 K HA 0.574 4.892 4.320 -0.004 0.000 0.246 7 K C -0.244 176.375 176.600 0.033 0.000 0.995 7 K CA -1.129 55.212 56.287 0.091 0.000 0.840 7 K CB 0.553 33.109 32.500 0.094 0.000 1.293 7 K HN -0.053 nan 8.250 nan 0.000 0.445 8 R N 2.049 122.561 120.500 0.019 0.000 2.522 8 R HA 0.115 4.453 4.340 -0.004 0.000 0.284 8 R C -1.889 174.412 176.300 0.002 0.000 1.032 8 R CA -1.197 54.903 56.100 -0.000 0.000 1.049 8 R CB 0.459 30.758 30.300 -0.001 0.000 0.956 8 R HN 0.509 nan 8.270 nan 0.000 0.422 9 P HA 0.070 nan 4.420 nan 0.000 0.244 9 P C -0.725 176.572 177.300 -0.005 0.000 1.769 9 P CA 0.237 63.333 63.100 -0.007 0.000 1.102 9 P CB 0.136 31.824 31.700 -0.020 0.000 1.937 10 L N 3.208 124.432 121.223 0.002 0.000 2.325 10 L HA 0.575 4.913 4.340 -0.004 0.000 0.279 10 L C 0.847 177.720 176.870 0.005 0.000 1.054 10 L CA -0.889 53.951 54.840 0.001 0.000 0.804 10 L CB 1.748 43.809 42.059 0.003 0.000 1.200 10 L HN 0.126 nan 8.230 nan 0.000 0.436 11 V N -0.977 118.939 119.914 0.004 0.000 3.160 11 V HA 0.611 4.728 4.120 -0.004 0.000 0.310 11 V C -0.251 175.848 176.094 0.008 0.000 1.181 11 V CA -0.632 61.674 62.300 0.009 0.000 1.047 11 V CB 1.970 33.798 31.823 0.009 0.000 1.068 11 V HN 0.648 nan 8.190 nan 0.000 0.441 12 T N 3.766 118.327 114.554 0.012 0.000 2.845 12 T HA 0.732 5.080 4.350 -0.004 0.000 0.288 12 T C -0.074 174.634 174.700 0.012 0.000 0.980 12 T CA 0.087 62.193 62.100 0.010 0.000 1.071 12 T CB 0.720 69.594 68.868 0.010 0.000 0.941 12 T HN 1.028 nan 8.240 nan 0.000 0.487 13 I N -0.085 120.489 120.570 0.006 0.000 2.828 13 I HA 0.763 4.931 4.170 -0.004 0.000 0.302 13 I C -0.672 175.444 176.117 -0.000 0.000 1.101 13 I CA -1.370 59.934 61.300 0.006 0.000 1.031 13 I CB 2.364 40.365 38.000 0.001 0.000 1.231 13 I HN 0.382 nan 8.210 nan 0.000 0.427 14 R N 5.000 125.500 120.500 -0.000 0.000 2.480 14 R HA 0.773 5.110 4.340 -0.004 0.000 0.306 14 R C -1.792 174.501 176.300 -0.012 0.000 0.958 14 R CA -0.731 55.365 56.100 -0.006 0.000 0.861 14 R CB 1.978 32.276 30.300 -0.003 0.000 1.171 14 R HN 0.914 nan 8.270 nan 0.000 0.445 15 I N 2.296 122.853 120.570 -0.022 0.000 2.722 15 I HA 0.321 4.488 4.170 -0.004 0.000 0.292 15 I C 0.363 176.455 176.117 -0.042 0.000 1.267 15 I CA 0.050 61.330 61.300 -0.033 0.000 1.036 15 I CB 2.071 40.045 38.000 -0.043 0.000 1.281 15 I HN 0.862 nan 8.210 nan 0.000 0.423 16 G N 4.599 113.372 108.800 -0.045 0.000 2.321 16 G HA2 -0.133 3.824 3.960 -0.004 0.000 0.287 16 G HA3 -0.133 3.824 3.960 -0.004 0.000 0.287 16 G C 1.062 175.943 174.900 -0.032 0.000 1.018 16 G CA 0.657 45.729 45.100 -0.046 0.000 0.855 16 G HN 2.179 nan 8.290 nan 0.000 0.507 17 G N -2.434 106.352 108.800 -0.023 0.000 2.162 17 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.260 17 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.260 17 G C 0.218 175.108 174.900 -0.017 0.000 0.976 17 G CA 1.149 46.239 45.100 -0.017 0.000 0.655 17 G HN 1.074 nan 8.290 nan 0.000 0.533 18 Q N -0.686 119.101 119.800 -0.021 0.000 2.351 18 Q HA 0.722 5.060 4.340 -0.004 0.000 0.273 18 Q C 0.137 176.127 176.000 -0.017 0.000 1.077 18 Q CA -0.639 55.152 55.803 -0.020 0.000 0.843 18 Q CB 2.031 30.753 28.738 -0.026 0.000 1.367 18 Q HN 0.360 nan 8.270 nan 0.000 0.449 19 L N 1.298 122.513 121.223 -0.014 0.000 2.309 19 L HA 0.577 4.915 4.340 -0.004 0.000 0.282 19 L C 0.051 176.914 176.870 -0.012 0.000 1.036 19 L CA -0.396 54.438 54.840 -0.010 0.000 0.806 19 L CB 1.147 43.203 42.059 -0.006 0.000 1.220 19 L HN 0.346 nan 8.230 nan 0.000 0.429 20 K N 1.767 122.161 120.400 -0.010 0.000 2.522 20 K HA 0.466 4.784 4.320 -0.004 0.000 0.275 20 K C -1.369 175.227 176.600 -0.007 0.000 1.006 20 K CA -1.037 55.243 56.287 -0.011 0.000 0.890 20 K CB 2.578 35.068 32.500 -0.017 0.000 1.475 20 K HN 0.360 nan 8.250 nan 0.000 0.441 21 E N 0.781 120.976 120.200 -0.007 0.000 2.191 21 E HA 0.590 4.938 4.350 -0.004 0.000 0.278 21 E C -1.191 175.404 176.600 -0.007 0.000 0.972 21 E CA -0.497 55.901 56.400 -0.004 0.000 0.804 21 E CB 2.023 31.721 29.700 -0.003 0.000 1.110 21 E HN 0.660 nan 8.360 nan 0.000 0.394 22 A N 2.564 125.381 122.820 -0.006 0.000 2.556 22 A HA 0.563 4.881 4.320 -0.004 0.000 0.294 22 A C -1.475 176.104 177.584 -0.008 0.000 1.091 22 A CA -0.729 51.303 52.037 -0.008 0.000 0.704 22 A CB 1.266 20.260 19.000 -0.009 0.000 1.300 22 A HN 0.427 nan 8.150 nan 0.000 0.406 23 L N 1.745 122.961 121.223 -0.012 0.000 2.264 23 L HA 0.530 4.868 4.340 -0.004 0.000 0.289 23 L C -0.729 176.131 176.870 -0.017 0.000 1.044 23 L CA -0.230 54.602 54.840 -0.014 0.000 0.807 23 L CB 0.544 42.593 42.059 -0.016 0.000 1.192 23 L HN 0.578 nan 8.230 nan 0.000 0.425 24 L N 5.721 126.933 121.223 -0.018 0.000 2.456 24 L HA 0.221 4.558 4.340 -0.004 0.000 0.277 24 L C 0.201 177.056 176.870 -0.025 0.000 1.124 24 L CA 0.313 55.140 54.840 -0.021 0.000 0.880 24 L CB -0.205 41.840 42.059 -0.024 0.000 1.192 24 L HN 0.729 nan 8.230 nan 0.000 0.463 25 N N 1.478 120.164 118.700 -0.024 0.000 2.569 25 N HA 0.112 4.849 4.740 -0.004 0.000 0.254 25 N C 1.038 176.534 175.510 -0.025 0.000 1.004 25 N CA -0.273 52.761 53.050 -0.026 0.000 0.904 25 N CB 1.085 39.556 38.487 -0.026 0.000 1.165 25 N HN 0.623 nan 8.380 nan 0.000 0.513 26 T N -0.475 114.064 114.554 -0.026 0.000 3.072 26 T HA 0.008 4.355 4.350 -0.004 0.000 0.266 26 T C 1.471 176.158 174.700 -0.022 0.000 1.127 26 T CA 0.510 62.598 62.100 -0.021 0.000 1.107 26 T CB 0.018 68.875 68.868 -0.019 0.000 0.910 26 T HN 0.418 nan 8.240 nan 0.000 0.513 27 G N 0.372 109.156 108.800 -0.028 0.000 3.371 27 G HA2 0.571 4.529 3.960 -0.004 0.000 0.248 27 G HA3 0.571 4.529 3.960 -0.004 0.000 0.248 27 G C 0.195 175.076 174.900 -0.031 0.000 1.161 27 G CA -0.044 45.037 45.100 -0.030 0.000 0.796 27 G HN 0.802 nan 8.290 nan 0.000 0.539 28 A N 0.033 122.837 122.820 -0.027 0.000 2.343 28 A HA 0.570 4.888 4.320 -0.004 0.000 0.308 28 A C 0.448 178.022 177.584 -0.017 0.000 1.092 28 A CA -0.541 51.480 52.037 -0.026 0.000 0.751 28 A CB 1.269 20.253 19.000 -0.026 0.000 1.203 28 A HN 0.019 nan 8.150 nan 0.000 0.452 29 D N 0.837 121.228 120.400 -0.015 0.000 2.149 29 D HA -0.037 4.600 4.640 -0.004 0.000 0.201 29 D C -0.018 176.282 176.300 -0.000 0.000 0.972 29 D CA 1.471 55.468 54.000 -0.005 0.000 0.835 29 D CB 0.308 41.107 40.800 -0.001 0.000 0.966 29 D HN 0.640 nan 8.370 nan 0.000 0.476 30 D N -0.299 120.101 120.400 -0.001 0.000 2.467 30 D HA 0.266 4.903 4.640 -0.004 0.000 0.245 30 D C -0.316 175.986 176.300 0.003 0.000 1.038 30 D CA -0.313 53.691 54.000 0.007 0.000 1.038 30 D CB 1.556 42.365 40.800 0.015 0.000 1.278 30 D HN -0.264 nan 8.370 nan 0.000 0.564 31 T N 0.566 115.126 114.554 0.011 0.000 2.767 31 T HA 0.456 4.804 4.350 -0.004 0.000 0.284 31 T C -0.250 174.457 174.700 0.012 0.000 0.973 31 T CA -0.483 61.621 62.100 0.008 0.000 0.996 31 T CB 0.911 69.785 68.868 0.011 0.000 0.927 31 T HN 0.041 nan 8.240 nan 0.000 0.456 32 V N 5.473 125.388 119.914 0.002 0.000 2.483 32 V HA 0.517 4.634 4.120 -0.004 0.000 0.297 32 V C -0.354 175.735 176.094 -0.007 0.000 1.027 32 V CA -0.877 61.424 62.300 0.001 0.000 0.855 32 V CB 1.512 33.331 31.823 -0.007 0.000 0.995 32 V HN 0.728 nan 8.190 nan 0.000 0.424 33 L N 2.631 123.849 121.223 -0.008 0.000 2.322 33 L HA 0.613 4.950 4.340 -0.004 0.000 0.269 33 L C 0.389 177.245 176.870 -0.025 0.000 1.012 33 L CA -0.862 53.966 54.840 -0.020 0.000 0.815 33 L CB 2.014 44.056 42.059 -0.029 0.000 1.295 33 L HN 0.583 nan 8.230 nan 0.000 0.438 34 E N 0.778 120.961 120.200 -0.028 0.000 2.418 34 E HA 0.004 4.352 4.350 -0.004 0.000 0.261 34 E C -0.364 176.213 176.600 -0.040 0.000 1.070 34 E CA -0.321 56.061 56.400 -0.031 0.000 0.931 34 E CB 0.468 30.151 29.700 -0.027 0.000 0.954 34 E HN 0.290 nan 8.360 nan 0.000 0.439 35 E N 2.336 122.510 120.200 -0.043 0.000 2.652 35 E HA -0.064 4.284 4.350 -0.004 0.000 0.255 35 E C -0.244 176.324 176.600 -0.054 0.000 0.952 35 E CA 0.932 57.300 56.400 -0.055 0.000 0.947 35 E CB 0.138 29.805 29.700 -0.055 0.000 0.912 35 E HN 0.417 nan 8.360 nan 0.000 0.489 36 M N 1.375 120.936 119.600 -0.066 0.000 2.833 36 M HA 0.408 4.885 4.480 -0.004 0.000 0.270 36 M C -1.275 174.976 176.300 -0.082 0.000 1.209 36 M CA -1.002 54.258 55.300 -0.067 0.000 0.826 36 M CB 1.411 33.966 32.600 -0.075 0.000 1.657 36 M HN -0.079 nan 8.290 nan 0.000 0.492 37 N N 0.887 119.546 118.700 -0.068 0.000 2.479 37 N HA 0.781 5.519 4.740 -0.004 0.000 0.285 37 N C -1.603 173.829 175.510 -0.129 0.000 1.075 37 N CA -0.235 52.782 53.050 -0.057 0.000 0.967 37 N CB 1.400 39.881 38.487 -0.011 0.000 1.137 37 N HN 0.508 nan 8.380 nan 0.000 0.472 38 L N 2.397 123.506 121.223 -0.189 0.000 2.431 38 L HA 0.552 4.890 4.340 -0.004 0.000 0.266 38 L C -2.284 174.524 176.870 -0.102 0.000 0.978 38 L CA -1.918 52.716 54.840 -0.342 0.000 0.822 38 L CB 2.283 43.758 42.059 -0.974 0.000 1.310 38 L HN 0.333 nan 8.230 nan 0.000 0.409 39 P HA 0.396 nan 4.420 nan 0.000 0.269 39 P C -0.015 177.404 177.300 0.198 0.000 1.215 39 P CA 0.318 63.468 63.100 0.083 0.000 0.780 39 P CB 0.778 32.502 31.700 0.039 0.000 0.898 40 G N -0.946 107.982 108.800 0.214 0.000 2.655 40 G HA2 0.302 4.260 3.960 -0.004 0.000 0.680 40 G HA3 0.302 4.260 3.960 -0.004 0.000 0.680 40 G C -0.665 174.391 174.900 0.260 0.000 1.302 40 G CA -0.401 44.836 45.100 0.228 0.000 0.872 40 G HN 0.622 nan 8.290 nan 0.000 0.540 41 K N -0.005 120.467 120.400 0.120 0.000 2.144 41 K HA 0.720 5.038 4.320 -0.004 0.000 0.270 41 K C 0.330 176.874 176.600 -0.093 0.000 1.005 41 K CA 0.397 56.662 56.287 -0.037 0.000 0.932 41 K CB 0.808 33.246 32.500 -0.102 0.000 1.021 41 K HN 1.787 nan 8.250 nan 0.000 0.462 42 W N -1.079 120.034 121.300 -0.312 0.000 2.844 42 W HA 0.750 5.400 4.660 -0.016 0.000 0.340 42 W C -0.397 175.956 176.519 -0.278 0.000 1.093 42 W CA -1.025 55.994 57.345 -0.544 0.000 1.212 42 W CB 0.509 29.363 29.460 -1.010 0.000 1.422 42 W HN 0.792 nan 8.180 nan 0.000 0.515 43 K N 2.591 123.037 120.400 0.076 0.000 2.221 43 K HA 0.650 4.967 4.320 -0.004 0.000 0.258 43 K C -3.042 173.717 176.600 0.266 0.000 0.944 43 K CA -1.766 54.549 56.287 0.046 0.000 0.823 43 K CB 0.933 33.427 32.500 -0.009 0.000 1.113 43 K HN 0.318 nan 8.250 nan 0.000 0.431 44 P HA 0.400 nan 4.420 nan 0.000 0.271 44 P C -0.379 177.006 177.300 0.142 0.000 1.216 44 P CA -0.035 63.238 63.100 0.288 0.000 0.771 44 P CB 1.094 32.944 31.700 0.250 0.000 0.864 45 K N 1.802 122.271 120.400 0.115 0.000 2.499 45 K HA 0.834 5.152 4.320 -0.004 0.000 0.277 45 K C -1.134 175.518 176.600 0.087 0.000 1.025 45 K CA -0.653 55.686 56.287 0.086 0.000 0.900 45 K CB 1.415 33.962 32.500 0.078 0.000 1.494 45 K HN 0.470 nan 8.250 nan 0.000 0.442 46 M N 1.636 121.297 119.600 0.102 0.000 2.393 46 M HA 0.654 5.131 4.480 -0.004 0.000 0.299 46 M C -0.803 175.620 176.300 0.205 0.000 1.103 46 M CA -0.971 54.419 55.300 0.150 0.000 0.910 46 M CB 1.749 34.438 32.600 0.149 0.000 1.659 46 M HN 0.770 nan 8.290 nan 0.000 0.445 47 I N -0.847 119.834 120.570 0.185 0.000 2.785 47 I HA 1.052 5.220 4.170 -0.004 0.000 0.302 47 I C -0.345 175.703 176.117 -0.115 0.000 1.069 47 I CA -0.788 60.564 61.300 0.087 0.000 1.045 47 I CB 2.234 40.239 38.000 0.008 0.000 1.236 47 I HN 0.662 nan 8.210 nan 0.000 0.429 48 G N 1.336 109.829 108.800 -0.511 0.000 2.537 48 G HA2 0.842 4.799 3.960 -0.004 0.000 0.308 48 G HA3 0.842 4.799 3.960 -0.004 0.000 0.308 48 G C -0.779 173.779 174.900 -0.570 0.000 1.237 48 G CA -0.566 43.832 45.100 -1.169 0.000 0.968 48 G HN 1.149 nan 8.290 nan 0.000 0.481 49 G N -1.087 107.424 108.800 -0.482 0.000 2.664 49 G HA2 0.450 4.408 3.960 -0.004 0.000 0.303 49 G HA3 0.450 4.408 3.960 -0.004 0.000 0.303 49 G C -1.480 173.310 174.900 -0.184 0.000 1.243 49 G CA -0.766 44.184 45.100 -0.250 0.000 0.826 49 G HN 0.593 nan 8.290 nan 0.000 0.498 50 I N 1.516 122.019 120.570 -0.111 0.000 2.556 50 I HA 0.435 4.603 4.170 -0.004 0.000 0.284 50 I C 1.475 177.556 176.117 -0.060 0.000 1.114 50 I CA 1.917 63.175 61.300 -0.071 0.000 1.418 50 I CB 0.902 38.872 38.000 -0.050 0.000 1.394 50 I HN 1.478 nan 8.210 nan 0.000 0.552 51 G N 3.293 112.071 108.800 -0.036 0.000 2.279 51 G HA2 0.093 4.051 3.960 -0.004 0.000 0.223 51 G HA3 0.093 4.051 3.960 -0.004 0.000 0.223 51 G C 0.547 175.451 174.900 0.006 0.000 1.015 51 G CA -0.205 44.886 45.100 -0.014 0.000 0.621 51 G HN 1.622 nan 8.290 nan 0.000 0.506 52 G N -1.266 107.521 108.800 -0.022 0.000 2.270 52 G HA2 0.473 4.431 3.960 -0.004 0.000 0.268 52 G HA3 0.473 4.431 3.960 -0.004 0.000 0.268 52 G C -0.816 174.054 174.900 -0.050 0.000 1.312 52 G CA -0.123 45.017 45.100 0.067 0.000 1.050 52 G HN 1.008 nan 8.290 nan 0.000 0.474 53 F N 0.640 120.590 119.950 0.000 0.000 2.483 53 F HA 0.860 5.393 4.527 0.010 0.000 0.329 53 F C 1.022 176.822 175.800 -0.000 0.000 1.064 53 F CA -0.485 57.516 58.000 0.001 0.000 0.986 53 F CB 1.790 40.792 39.000 0.003 0.000 1.218 53 F HN 0.655 nan 8.300 nan 0.000 0.484 54 I N -1.550 119.122 120.570 0.171 0.000 3.074 54 I HA 0.612 4.780 4.170 -0.004 0.000 0.310 54 I C -1.525 174.650 176.117 0.097 0.000 1.153 54 I CA -1.262 60.096 61.300 0.096 0.000 0.993 54 I CB 2.517 40.538 38.000 0.035 0.000 1.237 54 I HN 0.376 nan 8.210 nan 0.000 0.443 55 K N 3.039 123.476 120.400 0.060 0.000 2.183 55 K HA 0.662 4.979 4.320 -0.004 0.000 0.274 55 K C -0.655 175.954 176.600 0.015 0.000 1.009 55 K CA -0.692 55.624 56.287 0.049 0.000 0.888 55 K CB 2.060 34.585 32.500 0.041 0.000 1.078 55 K HN 0.576 nan 8.250 nan 0.000 0.459 56 V N -0.294 119.631 119.914 0.018 0.000 3.141 56 V HA 0.587 4.704 4.120 -0.004 0.000 0.312 56 V C -0.741 175.328 176.094 -0.041 0.000 1.157 56 V CA -1.356 60.931 62.300 -0.021 0.000 1.041 56 V CB 1.906 33.733 31.823 0.006 0.000 1.071 56 V HN 0.665 nan 8.190 nan 0.000 0.441 57 R N 1.372 121.800 120.500 -0.120 0.000 2.346 57 R HA 0.513 4.850 4.340 -0.004 0.000 0.311 57 R C -0.686 175.600 176.300 -0.024 0.000 0.983 57 R CA -0.438 55.550 56.100 -0.187 0.000 0.880 57 R CB 1.741 31.657 30.300 -0.641 0.000 1.100 57 R HN 0.890 nan 8.270 nan 0.000 0.453 58 Q N 3.304 123.120 119.800 0.026 0.000 2.314 58 Q HA 0.246 4.584 4.340 -0.004 0.000 0.259 58 Q C -1.526 174.453 176.000 -0.035 0.000 0.951 58 Q CA -0.535 55.297 55.803 0.049 0.000 0.909 58 Q CB 0.874 29.652 28.738 0.067 0.000 1.236 58 Q HN 0.520 nan 8.270 nan 0.000 0.444 59 Y N 2.089 122.455 120.300 0.110 0.000 2.377 59 Y HA 0.354 4.902 4.550 -0.002 0.000 0.339 59 Y C -0.152 175.790 175.900 0.069 0.000 1.011 59 Y CA -0.736 57.428 58.100 0.107 0.000 1.093 59 Y CB 1.628 40.140 38.460 0.087 0.000 1.201 59 Y HN 0.586 nan 8.280 nan 0.000 0.455 60 D N 1.861 122.380 120.400 0.199 0.000 2.326 60 D HA 0.164 4.802 4.640 -0.004 0.000 0.251 60 D C -0.480 175.887 176.300 0.111 0.000 1.023 60 D CA -0.472 53.603 54.000 0.124 0.000 0.966 60 D CB 1.278 42.126 40.800 0.080 0.000 1.156 60 D HN 0.573 nan 8.370 nan 0.000 0.494 61 Q N 0.155 120.001 119.800 0.077 0.000 2.431 61 Q HA -0.180 4.158 4.340 -0.004 0.000 0.344 61 Q C -0.604 175.431 176.000 0.058 0.000 1.384 61 Q CA 0.439 56.277 55.803 0.059 0.000 0.984 61 Q CB -0.733 28.034 28.738 0.049 0.000 1.204 61 Q HN 0.325 nan 8.270 nan 0.000 0.392 62 I N 1.189 121.793 120.570 0.057 0.000 2.336 62 I HA 0.308 4.476 4.170 -0.004 0.000 0.292 62 I C -2.002 174.126 176.117 0.020 0.000 0.991 62 I CA -2.519 58.803 61.300 0.036 0.000 1.227 62 I CB 1.037 39.052 38.000 0.025 0.000 1.366 62 I HN -0.042 nan 8.210 nan 0.000 0.466 63 P HA 0.244 nan 4.420 nan 0.000 0.276 63 P C -0.812 176.490 177.300 0.003 0.000 1.235 63 P CA -0.098 63.008 63.100 0.010 0.000 0.772 63 P CB 0.903 32.608 31.700 0.008 0.000 0.871 64 V N 3.044 122.963 119.914 0.009 0.000 2.623 64 V HA 0.296 4.413 4.120 -0.004 0.000 0.304 64 V C -0.120 175.985 176.094 0.017 0.000 1.054 64 V CA -0.626 61.679 62.300 0.007 0.000 0.882 64 V CB 2.006 33.833 31.823 0.006 0.000 1.002 64 V HN 0.463 nan 8.190 nan 0.000 0.424 65 E N 4.508 124.718 120.200 0.016 0.000 2.134 65 E HA 0.573 4.921 4.350 -0.004 0.000 0.278 65 E C -1.239 175.383 176.600 0.037 0.000 0.959 65 E CA -0.511 55.907 56.400 0.028 0.000 0.783 65 E CB 1.126 30.836 29.700 0.017 0.000 1.095 65 E HN 0.651 nan 8.360 nan 0.000 0.399 66 I N 4.712 125.320 120.570 0.063 0.000 2.359 66 I HA 0.166 4.334 4.170 -0.004 0.000 0.284 66 I C -0.015 176.170 176.117 0.112 0.000 1.018 66 I CA -0.755 60.581 61.300 0.061 0.000 1.173 66 I CB 1.226 39.248 38.000 0.037 0.000 1.326 66 I HN 0.737 nan 8.210 nan 0.000 0.462 67 C N 5.527 124.880 119.300 0.088 0.000 4.365 67 C HA -0.185 4.273 4.460 -0.004 0.000 0.299 67 C C 1.668 176.764 174.990 0.177 0.000 1.409 67 C CA 0.897 59.987 59.018 0.119 0.000 2.007 67 C CB -2.200 25.611 27.740 0.120 0.000 1.264 67 C HN 1.285 nan 8.230 nan 0.000 0.777 68 G N -1.228 107.626 108.800 0.090 0.000 2.253 68 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.251 68 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.251 68 G C -0.258 174.597 174.900 -0.076 0.000 0.998 68 G CA 0.675 45.771 45.100 -0.008 0.000 0.621 68 G HN 0.897 nan 8.290 nan 0.000 0.524 69 H N 1.243 120.314 119.070 0.001 0.000 2.502 69 H HA 0.607 5.160 4.556 -0.004 0.000 0.327 69 H C 0.446 175.775 175.328 0.001 0.000 1.099 69 H CA -0.159 55.890 56.048 0.002 0.000 1.323 69 H CB 0.966 30.729 29.762 0.002 0.000 1.450 69 H HN 0.042 nan 8.280 nan 0.000 0.502 70 K N 1.849 122.305 120.400 0.093 0.000 2.205 70 K HA 0.709 5.027 4.320 -0.004 0.000 0.279 70 K C -0.520 176.114 176.600 0.057 0.000 1.027 70 K CA -0.540 55.780 56.287 0.055 0.000 0.932 70 K CB 1.791 34.306 32.500 0.026 0.000 1.032 70 K HN 0.727 nan 8.250 nan 0.000 0.466 71 A N 3.288 126.133 122.820 0.041 0.000 2.539 71 A HA 0.745 5.063 4.320 -0.004 0.000 0.296 71 A C -1.052 176.547 177.584 0.026 0.000 1.073 71 A CA -0.792 51.265 52.037 0.033 0.000 0.700 71 A CB 1.126 20.144 19.000 0.030 0.000 1.296 71 A HN 0.649 nan 8.150 nan 0.000 0.405 72 I N 1.581 122.166 120.570 0.025 0.000 2.497 72 I HA 0.627 4.795 4.170 -0.004 0.000 0.284 72 I C 0.399 176.533 176.117 0.028 0.000 1.060 72 I CA -0.169 61.146 61.300 0.025 0.000 1.071 72 I CB 1.962 39.976 38.000 0.024 0.000 1.216 72 I HN 0.957 nan 8.210 nan 0.000 0.442 73 G N 3.230 112.050 108.800 0.033 0.000 2.650 73 G HA2 0.402 4.360 3.960 -0.004 0.000 0.310 73 G HA3 0.402 4.360 3.960 -0.004 0.000 0.310 73 G C -1.199 173.732 174.900 0.051 0.000 1.270 73 G CA -0.402 44.721 45.100 0.037 0.000 0.810 73 G HN 0.260 nan 8.290 nan 0.000 0.493 74 T N 0.437 115.023 114.554 0.053 0.000 2.851 74 T HA 0.493 4.841 4.350 -0.004 0.000 0.298 74 T C -0.292 174.452 174.700 0.073 0.000 0.977 74 T CA 0.121 62.265 62.100 0.073 0.000 1.126 74 T CB 1.180 70.085 68.868 0.063 0.000 0.916 74 T HN 0.468 nan 8.240 nan 0.000 0.529 75 V N 5.363 125.341 119.914 0.107 0.000 2.531 75 V HA 0.418 4.536 4.120 -0.004 0.000 0.301 75 V C -0.217 175.965 176.094 0.146 0.000 1.034 75 V CA -0.869 61.487 62.300 0.093 0.000 0.865 75 V CB 1.593 33.450 31.823 0.056 0.000 0.995 75 V HN 0.717 nan 8.190 nan 0.000 0.424 76 L N 5.137 126.418 121.223 0.096 0.000 2.307 76 L HA 0.697 5.035 4.340 -0.004 0.000 0.282 76 L C -0.604 176.310 176.870 0.074 0.000 1.051 76 L CA -0.763 54.135 54.840 0.096 0.000 0.804 76 L CB 1.809 43.901 42.059 0.055 0.000 1.197 76 L HN 0.328 nan 8.230 nan 0.000 0.431 77 V N 2.009 121.972 119.914 0.082 0.000 2.487 77 V HA 0.927 5.044 4.120 -0.004 0.000 0.298 77 V C 0.316 176.390 176.094 -0.033 0.000 1.028 77 V CA -0.212 62.103 62.300 0.026 0.000 0.860 77 V CB 1.451 33.309 31.823 0.058 0.000 0.991 77 V HN 1.012 nan 8.190 nan 0.000 0.427 78 G N 4.882 113.659 108.800 -0.039 0.000 2.427 78 G HA2 0.447 4.405 3.960 -0.004 0.000 0.306 78 G HA3 0.447 4.405 3.960 -0.004 0.000 0.306 78 G C -3.086 171.791 174.900 -0.037 0.000 1.280 78 G CA -0.508 44.563 45.100 -0.050 0.000 0.837 78 G HN 0.383 nan 8.290 nan 0.000 0.482 79 P HA 0.163 nan 4.420 nan 0.000 0.225 79 P C 0.266 177.555 177.300 -0.019 0.000 1.768 79 P CA 0.385 63.471 63.100 -0.023 0.000 0.943 79 P CB -0.250 31.439 31.700 -0.017 0.000 1.936 80 T N 1.762 116.303 114.554 -0.021 0.000 2.897 80 T HA 0.249 4.596 4.350 -0.004 0.000 0.294 80 T C -0.887 173.801 174.700 -0.020 0.000 1.004 80 T CA -1.891 60.196 62.100 -0.022 0.000 1.106 80 T CB 0.599 69.454 68.868 -0.022 0.000 0.949 80 T HN 0.070 nan 8.240 nan 0.000 0.520 81 P HA 0.074 nan 4.420 nan 0.000 0.222 81 P C 0.272 177.562 177.300 -0.017 0.000 1.147 81 P CA 0.543 63.632 63.100 -0.018 0.000 0.790 81 P CB 0.218 31.907 31.700 -0.018 0.000 0.780 82 V N -0.592 119.311 119.914 -0.019 0.000 3.204 82 V HA 0.312 4.430 4.120 -0.004 0.000 0.298 82 V C -1.507 174.576 176.094 -0.018 0.000 1.328 82 V CA -1.109 61.181 62.300 -0.017 0.000 1.035 82 V CB 2.233 34.046 31.823 -0.016 0.000 1.095 82 V HN -0.185 nan 8.190 nan 0.000 0.442 83 N N 3.989 122.679 118.700 -0.017 0.000 2.475 83 N HA 0.430 5.168 4.740 -0.004 0.000 0.267 83 N C -0.731 174.769 175.510 -0.016 0.000 1.169 83 N CA 0.396 53.436 53.050 -0.017 0.000 0.947 83 N CB 0.780 39.257 38.487 -0.016 0.000 1.061 83 N HN 0.574 nan 8.380 nan 0.000 0.466 84 I N 3.120 123.681 120.570 -0.015 0.000 2.436 84 I HA 0.302 4.470 4.170 -0.004 0.000 0.289 84 I C -0.288 175.822 176.117 -0.012 0.000 1.010 84 I CA -0.739 60.552 61.300 -0.016 0.000 1.098 84 I CB 1.771 39.760 38.000 -0.019 0.000 1.266 84 I HN 0.153 nan 8.210 nan 0.000 0.434 85 I N 5.344 125.907 120.570 -0.012 0.000 2.312 85 I HA 0.376 4.544 4.170 -0.004 0.000 0.290 85 I C 0.799 176.910 176.117 -0.011 0.000 1.008 85 I CA 0.031 61.326 61.300 -0.009 0.000 1.226 85 I CB 0.814 38.808 38.000 -0.010 0.000 1.371 85 I HN 0.615 nan 8.210 nan 0.000 0.468 86 G N 5.663 114.458 108.800 -0.007 0.000 2.557 86 G HA2 0.380 4.337 3.960 -0.004 0.000 0.302 86 G HA3 0.380 4.337 3.960 -0.004 0.000 0.302 86 G C 0.891 175.787 174.900 -0.007 0.000 1.311 86 G CA -0.518 44.577 45.100 -0.008 0.000 1.030 86 G HN 0.578 nan 8.290 nan 0.000 0.509 87 R N 0.132 120.628 120.500 -0.006 0.000 2.127 87 R HA -0.151 4.187 4.340 -0.004 0.000 0.238 87 R C 2.405 178.705 176.300 -0.000 0.000 1.134 87 R CA 1.516 57.614 56.100 -0.005 0.000 0.975 87 R CB -0.182 30.115 30.300 -0.004 0.000 0.865 87 R HN 0.714 nan 8.270 nan 0.000 0.447 88 N N 1.211 119.913 118.700 0.004 0.000 2.205 88 N HA -0.195 4.542 4.740 -0.004 0.000 0.186 88 N C 1.530 177.046 175.510 0.009 0.000 1.015 88 N CA 1.484 54.539 53.050 0.009 0.000 0.862 88 N CB -0.249 38.247 38.487 0.015 0.000 0.986 88 N HN 0.308 nan 8.380 nan 0.000 0.429 89 L N -0.256 120.971 121.223 0.006 0.000 2.470 89 L HA 0.221 4.558 4.340 -0.004 0.000 0.219 89 L C 2.423 179.291 176.870 -0.003 0.000 1.071 89 L CA -0.007 54.836 54.840 0.006 0.000 0.850 89 L CB -0.134 41.930 42.059 0.007 0.000 1.040 89 L HN -0.013 nan 8.230 nan 0.000 0.475 90 L N 0.242 121.459 121.223 -0.009 0.000 2.083 90 L HA -0.180 4.158 4.340 -0.004 0.000 0.209 90 L C 2.796 179.654 176.870 -0.020 0.000 1.083 90 L CA 1.943 56.770 54.840 -0.020 0.000 0.752 90 L CB -0.890 41.157 42.059 -0.021 0.000 0.899 90 L HN 0.444 nan 8.230 nan 0.000 0.433 91 T N -3.768 110.780 114.554 -0.010 0.000 2.867 91 T HA -0.190 4.158 4.350 -0.004 0.000 0.268 91 T C 1.752 176.450 174.700 -0.003 0.000 1.057 91 T CA 0.780 62.876 62.100 -0.007 0.000 1.136 91 T CB -0.212 68.655 68.868 -0.001 0.000 0.874 91 T HN 0.365 nan 8.240 nan 0.000 0.466 92 Q N 0.957 120.759 119.800 0.002 0.000 2.167 92 Q HA 0.074 4.412 4.340 -0.004 0.000 0.202 92 Q C 2.233 178.241 176.000 0.014 0.000 0.970 92 Q CA 1.330 57.139 55.803 0.011 0.000 0.855 92 Q CB -0.403 28.345 28.738 0.017 0.000 0.911 92 Q HN 0.846 nan 8.270 nan 0.000 0.438 93 I N -3.927 116.641 120.570 -0.003 0.000 3.861 93 I HA 0.370 4.538 4.170 -0.004 0.000 0.329 93 I C 0.734 176.818 176.117 -0.055 0.000 1.321 93 I CA 0.329 61.617 61.300 -0.020 0.000 1.126 93 I CB -0.128 37.826 38.000 -0.077 0.000 1.018 93 I HN 0.099 nan 8.210 nan 0.000 0.407 94 G N 1.643 110.426 108.800 -0.029 0.000 2.221 94 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.265 94 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.265 94 G C 0.197 175.069 174.900 -0.047 0.000 1.041 94 G CA 0.178 45.261 45.100 -0.028 0.000 0.807 94 G HN 0.634 nan 8.290 nan 0.000 0.502 95 C N 1.461 120.729 119.300 -0.055 0.000 2.536 95 C HA 0.860 5.317 4.460 -0.004 0.000 0.396 95 C C 1.125 176.097 174.990 -0.031 0.000 1.279 95 C CA 0.802 59.787 59.018 -0.055 0.000 2.148 95 C CB 0.034 27.738 27.740 -0.059 0.000 2.584 95 C HN 1.200 nan 8.230 nan 0.000 0.579 96 T N 4.214 118.753 114.554 -0.025 0.000 2.864 96 T HA 0.581 4.929 4.350 -0.004 0.000 0.299 96 T C -0.986 173.715 174.700 0.002 0.000 1.166 96 T CA -0.800 61.294 62.100 -0.011 0.000 1.007 96 T CB 0.927 69.786 68.868 -0.015 0.000 1.219 96 T HN 0.631 nan 8.240 nan 0.000 0.506 97 L N 1.654 122.890 121.223 0.022 0.000 2.309 97 L HA 0.599 4.937 4.340 -0.004 0.000 0.282 97 L C -0.458 176.458 176.870 0.076 0.000 1.036 97 L CA -0.777 54.100 54.840 0.062 0.000 0.806 97 L CB 1.316 43.432 42.059 0.095 0.000 1.220 97 L HN 0.776 nan 8.230 nan 0.000 0.429 98 N N 3.096 121.861 118.700 0.108 0.000 2.235 98 N HA 0.782 5.520 4.740 -0.004 0.000 0.293 98 N C -1.264 174.366 175.510 0.200 0.000 1.083 98 N CA -0.482 52.603 53.050 0.059 0.000 0.801 98 N CB 2.286 40.779 38.487 0.009 0.000 1.559 98 N HN 0.433 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.937 119.950 -0.021 0.000 2.286 99 F HA 0.000 4.524 4.527 -0.004 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 -0.031 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574