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 1k2c_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADN TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PSNIIGRNLL 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 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 Q N 0.738 120.544 119.800 0.011 0.000 2.309 2 Q HA 0.648 4.988 4.340 -0.001 0.000 0.270 2 Q C -1.374 174.634 176.000 0.014 0.000 1.023 2 Q CA -0.608 55.201 55.803 0.009 0.000 0.758 2 Q CB 1.181 29.929 28.738 0.016 0.000 1.247 2 Q HN 0.381 nan 8.270 nan 0.000 0.455 3 I N 3.684 124.257 120.570 0.004 0.000 2.321 3 I HA 0.286 4.455 4.170 -0.001 0.000 0.291 3 I C 0.516 176.630 176.117 -0.004 0.000 0.998 3 I CA -0.511 60.793 61.300 0.008 0.000 1.227 3 I CB 1.759 39.757 38.000 -0.004 0.000 1.368 3 I HN 0.646 nan 8.210 nan 0.000 0.466 4 T N 3.613 118.175 114.554 0.014 0.000 2.874 4 T HA 0.482 4.831 4.350 -0.001 0.000 0.281 4 T C 0.498 175.143 174.700 -0.092 0.000 0.994 4 T CA -0.672 61.402 62.100 -0.045 0.000 1.015 4 T CB 1.194 70.099 68.868 0.062 0.000 1.028 4 T HN 0.468 nan 8.240 nan 0.000 0.523 5 L N 0.272 121.337 121.223 -0.264 0.000 2.741 5 L HA 0.308 4.648 4.340 -0.001 0.000 0.237 5 L C 1.201 177.969 176.870 -0.169 0.000 1.178 5 L CA -0.546 54.172 54.840 -0.203 0.000 0.973 5 L CB -0.362 41.574 42.059 -0.205 0.000 1.255 5 L HN 0.773 nan 8.230 nan 0.000 0.498 6 W N 1.691 122.989 121.300 -0.004 0.000 2.392 6 W HA -0.113 4.547 4.660 -0.001 0.000 0.279 6 W C 1.277 177.793 176.519 -0.006 0.000 1.225 6 W CA 0.405 57.747 57.345 -0.005 0.000 1.233 6 W CB 0.006 29.464 29.460 -0.004 0.000 1.122 6 W HN 0.132 nan 8.180 nan 0.000 0.561 7 K N -0.346 120.169 120.400 0.191 0.000 2.433 7 K HA 0.522 4.841 4.320 -0.001 0.000 0.252 7 K C -0.282 176.351 176.600 0.055 0.000 1.015 7 K CA -1.078 55.276 56.287 0.111 0.000 0.860 7 K CB 1.030 33.593 32.500 0.105 0.000 1.359 7 K HN -0.266 nan 8.250 nan 0.000 0.452 8 R N 1.329 121.851 120.500 0.035 0.000 2.585 8 R HA 0.064 4.403 4.340 -0.001 0.000 0.275 8 R C -1.954 174.355 176.300 0.015 0.000 1.018 8 R CA -1.127 54.982 56.100 0.015 0.000 1.072 8 R CB -0.183 30.123 30.300 0.010 0.000 0.953 8 R HN 0.486 nan 8.270 nan 0.000 0.419 9 P HA 0.110 nan 4.420 nan 0.000 0.256 9 P C -0.794 176.506 177.300 -0.000 0.000 1.689 9 P CA 0.115 63.216 63.100 0.002 0.000 1.124 9 P CB 0.276 31.970 31.700 -0.010 0.000 1.766 10 L N 4.156 125.383 121.223 0.006 0.000 2.295 10 L HA 0.527 4.866 4.340 -0.001 0.000 0.285 10 L C 0.806 177.679 176.870 0.004 0.000 1.035 10 L CA -0.912 53.931 54.840 0.004 0.000 0.806 10 L CB 1.756 43.819 42.059 0.006 0.000 1.214 10 L HN 0.165 nan 8.230 nan 0.000 0.426 11 V N -0.762 119.152 119.914 0.001 0.000 3.126 11 V HA 0.641 4.760 4.120 -0.001 0.000 0.314 11 V C -0.075 176.022 176.094 0.004 0.000 1.138 11 V CA -0.674 61.628 62.300 0.003 0.000 1.034 11 V CB 1.866 33.688 31.823 -0.001 0.000 1.075 11 V HN 0.628 nan 8.190 nan 0.000 0.442 12 T N 3.782 118.341 114.554 0.009 0.000 2.806 12 T HA 0.715 5.064 4.350 -0.001 0.000 0.290 12 T C -0.060 174.647 174.700 0.011 0.000 0.966 12 T CA 0.049 62.154 62.100 0.008 0.000 1.060 12 T CB 0.543 69.418 68.868 0.011 0.000 0.927 12 T HN 0.897 nan 8.240 nan 0.000 0.485 13 I N -0.297 120.276 120.570 0.005 0.000 2.846 13 I HA 0.764 4.934 4.170 -0.001 0.000 0.307 13 I C -0.633 175.485 176.117 0.001 0.000 1.053 13 I CA -1.316 59.987 61.300 0.006 0.000 1.050 13 I CB 2.235 40.235 38.000 0.000 0.000 1.239 13 I HN 0.363 nan 8.210 nan 0.000 0.439 14 K N 4.822 125.223 120.400 0.002 0.000 2.450 14 K HA 0.666 4.986 4.320 -0.001 0.000 0.257 14 K C -1.934 174.660 176.600 -0.011 0.000 0.953 14 K CA -0.615 55.669 56.287 -0.004 0.000 0.844 14 K CB 2.026 34.526 32.500 -0.001 0.000 1.103 14 K HN 0.842 nan 8.250 nan 0.000 0.429 15 I N 3.124 123.681 120.570 -0.021 0.000 2.534 15 I HA 0.361 4.530 4.170 -0.001 0.000 0.288 15 I C 0.408 176.499 176.117 -0.044 0.000 1.077 15 I CA 0.021 61.301 61.300 -0.033 0.000 1.051 15 I CB 1.680 39.654 38.000 -0.043 0.000 1.234 15 I HN 0.922 nan 8.210 nan 0.000 0.425 16 G N 4.780 113.553 108.800 -0.046 0.000 2.341 16 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.292 16 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.292 16 G C 1.015 175.895 174.900 -0.034 0.000 1.021 16 G CA 0.565 45.636 45.100 -0.049 0.000 0.905 16 G HN 1.984 nan 8.290 nan 0.000 0.508 17 G N -2.114 106.672 108.800 -0.024 0.000 2.205 17 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.261 17 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.261 17 G C 0.240 175.130 174.900 -0.017 0.000 0.980 17 G CA 1.007 46.097 45.100 -0.017 0.000 0.632 17 G HN 1.128 nan 8.290 nan 0.000 0.533 18 Q N -0.251 119.536 119.800 -0.022 0.000 2.316 18 Q HA 0.663 5.002 4.340 -0.001 0.000 0.264 18 Q C -0.062 175.928 176.000 -0.017 0.000 0.987 18 Q CA -0.678 55.113 55.803 -0.020 0.000 0.852 18 Q CB 1.865 30.588 28.738 -0.025 0.000 1.287 18 Q HN 0.328 nan 8.270 nan 0.000 0.448 19 L N 3.175 124.391 121.223 -0.012 0.000 2.276 19 L HA 0.431 4.770 4.340 -0.001 0.000 0.286 19 L C -0.009 176.856 176.870 -0.009 0.000 1.061 19 L CA 0.061 54.896 54.840 -0.008 0.000 0.807 19 L CB 0.577 42.633 42.059 -0.004 0.000 1.177 19 L HN 0.468 nan 8.230 nan 0.000 0.429 20 K N 2.619 123.014 120.400 -0.008 0.000 2.399 20 K HA 0.554 4.873 4.320 -0.001 0.000 0.260 20 K C -1.165 175.432 176.600 -0.005 0.000 1.049 20 K CA -0.987 55.295 56.287 -0.009 0.000 0.890 20 K CB 2.228 34.720 32.500 -0.014 0.000 1.430 20 K HN 0.412 nan 8.250 nan 0.000 0.459 21 E N 0.361 120.558 120.200 -0.005 0.000 2.187 21 E HA 0.560 4.910 4.350 -0.001 0.000 0.268 21 E C -1.449 175.148 176.600 -0.005 0.000 0.896 21 E CA -0.696 55.702 56.400 -0.003 0.000 0.766 21 E CB 2.110 31.809 29.700 -0.001 0.000 1.142 21 E HN 0.584 nan 8.360 nan 0.000 0.408 22 A N 2.725 125.542 122.820 -0.005 0.000 2.498 22 A HA 0.544 4.864 4.320 -0.001 0.000 0.298 22 A C -1.494 176.086 177.584 -0.007 0.000 1.075 22 A CA -0.728 51.305 52.037 -0.007 0.000 0.714 22 A CB 1.220 20.215 19.000 -0.008 0.000 1.299 22 A HN 0.489 nan 8.150 nan 0.000 0.407 23 L N 1.757 122.975 121.223 -0.009 0.000 2.290 23 L HA 0.475 4.815 4.340 -0.001 0.000 0.284 23 L C -0.600 176.263 176.870 -0.013 0.000 1.078 23 L CA -0.134 54.700 54.840 -0.010 0.000 0.815 23 L CB 0.374 42.427 42.059 -0.010 0.000 1.162 23 L HN 0.574 nan 8.230 nan 0.000 0.435 24 L N 5.110 126.325 121.223 -0.014 0.000 2.369 24 L HA 0.252 4.591 4.340 -0.001 0.000 0.279 24 L C -0.389 176.470 176.870 -0.018 0.000 1.108 24 L CA 0.015 54.844 54.840 -0.018 0.000 0.852 24 L CB 0.351 42.396 42.059 -0.023 0.000 1.169 24 L HN 0.612 nan 8.230 nan 0.000 0.452 25 D N 1.997 122.386 120.400 -0.017 0.000 2.440 25 D HA 0.107 4.746 4.640 -0.001 0.000 0.252 25 D C 1.138 177.428 176.300 -0.016 0.000 1.180 25 D CA -0.413 53.577 54.000 -0.018 0.000 0.894 25 D CB 1.504 42.293 40.800 -0.018 0.000 1.111 25 D HN 0.580 nan 8.370 nan 0.000 0.544 26 T N -0.086 114.459 114.554 -0.016 0.000 3.007 26 T HA 0.007 4.356 4.350 -0.001 0.000 0.270 26 T C 1.579 176.273 174.700 -0.011 0.000 1.107 26 T CA 0.709 62.802 62.100 -0.011 0.000 1.118 26 T CB 0.058 68.922 68.868 -0.006 0.000 0.889 26 T HN 0.324 nan 8.240 nan 0.000 0.506 27 G N 0.389 109.179 108.800 -0.016 0.000 3.189 27 G HA2 0.555 4.515 3.960 -0.001 0.000 0.225 27 G HA3 0.555 4.515 3.960 -0.001 0.000 0.225 27 G C 0.290 175.177 174.900 -0.021 0.000 1.159 27 G CA -0.030 45.059 45.100 -0.019 0.000 0.763 27 G HN 0.797 nan 8.290 nan 0.000 0.549 28 A N 0.089 122.898 122.820 -0.018 0.000 2.304 28 A HA 0.571 4.890 4.320 -0.001 0.000 0.323 28 A C 0.535 178.113 177.584 -0.010 0.000 1.195 28 A CA -0.552 51.474 52.037 -0.018 0.000 0.826 28 A CB 1.072 20.062 19.000 -0.017 0.000 1.184 28 A HN 0.077 nan 8.150 nan 0.000 0.496 29 D N 1.303 121.698 120.400 -0.008 0.000 2.213 29 D HA -0.020 4.620 4.640 -0.001 0.000 0.205 29 D C 0.029 176.332 176.300 0.006 0.000 0.961 29 D CA 1.195 55.195 54.000 0.000 0.000 0.853 29 D CB 0.247 41.050 40.800 0.003 0.000 0.967 29 D HN 0.745 nan 8.370 nan 0.000 0.496 30 N N -0.642 118.062 118.700 0.005 0.000 2.471 30 N HA 0.351 5.090 4.740 -0.001 0.000 0.288 30 N C -0.819 174.696 175.510 0.009 0.000 1.220 30 N CA -0.489 52.569 53.050 0.013 0.000 0.893 30 N CB 1.242 39.741 38.487 0.020 0.000 1.256 30 N HN -0.334 nan 8.380 nan 0.000 0.534 31 T N 0.535 115.099 114.554 0.016 0.000 2.771 31 T HA 0.520 4.870 4.350 -0.001 0.000 0.281 31 T C -0.782 173.928 174.700 0.016 0.000 0.982 31 T CA -0.556 61.551 62.100 0.012 0.000 0.978 31 T CB 0.755 69.631 68.868 0.014 0.000 0.930 31 T HN 0.159 nan 8.240 nan 0.000 0.447 32 V N 5.074 124.992 119.914 0.006 0.000 2.487 32 V HA 0.557 4.676 4.120 -0.001 0.000 0.298 32 V C -0.604 175.488 176.094 -0.002 0.000 1.028 32 V CA -0.937 61.367 62.300 0.006 0.000 0.860 32 V CB 1.648 33.470 31.823 -0.001 0.000 0.991 32 V HN 0.710 nan 8.190 nan 0.000 0.427 33 I N 2.583 123.150 120.570 -0.004 0.000 2.646 33 I HA 0.477 4.647 4.170 -0.001 0.000 0.299 33 I C 0.190 176.294 176.117 -0.022 0.000 1.036 33 I CA -0.836 60.454 61.300 -0.017 0.000 1.074 33 I CB 2.052 40.034 38.000 -0.030 0.000 1.258 33 I HN 0.787 nan 8.210 nan 0.000 0.430 34 E N 3.571 123.756 120.200 -0.025 0.000 2.418 34 E HA -0.069 4.281 4.350 -0.001 0.000 0.261 34 E C -0.169 176.410 176.600 -0.034 0.000 1.070 34 E CA -0.036 56.348 56.400 -0.025 0.000 0.931 34 E CB 0.481 30.168 29.700 -0.022 0.000 0.954 34 E HN 0.366 nan 8.360 nan 0.000 0.439 35 E N 3.076 123.256 120.200 -0.033 0.000 3.025 35 E HA -0.036 4.314 4.350 -0.001 0.000 0.248 35 E C -0.703 175.870 176.600 -0.045 0.000 0.938 35 E CA 1.014 57.390 56.400 -0.040 0.000 0.958 35 E CB -0.364 29.315 29.700 -0.035 0.000 0.898 35 E HN 0.489 nan 8.360 nan 0.000 0.537 36 M N 1.567 121.132 119.600 -0.058 0.000 2.365 36 M HA 0.350 4.829 4.480 -0.001 0.000 0.288 36 M C -1.029 175.227 176.300 -0.074 0.000 1.152 36 M CA -0.684 54.578 55.300 -0.064 0.000 0.948 36 M CB 1.811 34.365 32.600 -0.077 0.000 1.729 36 M HN 0.055 nan 8.290 nan 0.000 0.487 37 S N 4.029 119.700 115.700 -0.048 0.000 3.829 37 S HA 0.321 4.790 4.470 -0.001 0.000 0.250 37 S C -0.078 174.493 174.600 -0.049 0.000 1.263 37 S CA -0.408 57.778 58.200 -0.022 0.000 0.955 37 S CB -1.096 62.104 63.200 0.001 0.000 1.611 37 S HN 0.558 nan 8.310 nan 0.000 0.483 38 L N 4.788 125.937 121.223 -0.123 0.000 2.305 38 L HA 0.353 4.692 4.340 -0.001 0.000 0.281 38 L C -1.605 175.243 176.870 -0.036 0.000 1.085 38 L CA -1.954 52.754 54.840 -0.221 0.000 0.813 38 L CB 0.878 42.536 42.059 -0.668 0.000 1.157 38 L HN 0.288 nan 8.230 nan 0.000 0.436 39 P HA 0.395 nan 4.420 nan 0.000 0.274 39 P C -0.180 177.231 177.300 0.185 0.000 1.237 39 P CA 0.080 63.242 63.100 0.103 0.000 0.793 39 P CB 1.404 33.137 31.700 0.056 0.000 0.977 40 G N 0.343 109.285 108.800 0.236 0.000 2.423 40 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.684 40 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.684 40 G C -1.044 174.048 174.900 0.319 0.000 1.309 40 G CA -0.969 44.288 45.100 0.261 0.000 0.950 40 G HN 0.642 nan 8.290 nan 0.000 0.587 41 R N -0.292 120.323 120.500 0.191 0.000 2.531 41 R HA 0.619 4.958 4.340 -0.001 0.000 0.273 41 R C 0.048 176.381 176.300 0.055 0.000 1.070 41 R CA 0.126 56.254 56.100 0.047 0.000 1.112 41 R CB 0.712 30.993 30.300 -0.031 0.000 1.049 41 R HN 0.776 nan 8.270 nan 0.000 0.508 42 W N 1.034 122.185 121.300 -0.247 0.000 3.137 42 W HA 0.468 5.128 4.660 -0.000 0.000 0.324 42 W C -1.755 174.610 176.519 -0.257 0.000 1.253 42 W CA -0.917 56.151 57.345 -0.461 0.000 1.183 42 W CB 0.900 29.764 29.460 -0.994 0.000 1.424 42 W HN 0.349 nan 8.180 nan 0.000 0.566 43 K N 2.304 122.817 120.400 0.189 0.000 2.270 43 K HA 0.496 4.815 4.320 -0.001 0.000 0.255 43 K C -2.545 174.266 176.600 0.351 0.000 0.936 43 K CA -1.781 54.581 56.287 0.126 0.000 0.809 43 K CB 2.605 35.128 32.500 0.038 0.000 1.131 43 K HN -0.034 nan 8.250 nan 0.000 0.427 44 P HA 0.114 nan 4.420 nan 0.000 0.271 44 P C -1.431 175.956 177.300 0.145 0.000 1.216 44 P CA -0.110 63.177 63.100 0.313 0.000 0.771 44 P CB 0.823 32.672 31.700 0.249 0.000 0.864 45 K N 2.388 122.850 120.400 0.104 0.000 2.555 45 K HA 0.669 4.988 4.320 -0.001 0.000 0.279 45 K C -1.541 175.106 176.600 0.078 0.000 0.986 45 K CA -0.803 55.532 56.287 0.079 0.000 0.880 45 K CB 1.655 34.201 32.500 0.077 0.000 1.474 45 K HN 0.337 nan 8.250 nan 0.000 0.433 46 M N 3.613 123.271 119.600 0.097 0.000 2.327 46 M HA 0.452 4.932 4.480 -0.001 0.000 0.298 46 M C -1.234 175.226 176.300 0.266 0.000 1.065 46 M CA -0.818 54.575 55.300 0.155 0.000 0.916 46 M CB 1.673 34.331 32.600 0.097 0.000 1.630 46 M HN 0.566 nan 8.290 nan 0.000 0.442 47 I N 0.295 121.024 120.570 0.264 0.000 2.785 47 I HA 1.057 5.227 4.170 -0.001 0.000 0.302 47 I C -0.232 175.852 176.117 -0.054 0.000 1.069 47 I CA -0.502 60.896 61.300 0.163 0.000 1.045 47 I CB 2.128 40.156 38.000 0.047 0.000 1.236 47 I HN 0.603 nan 8.210 nan 0.000 0.429 48 G N 1.238 109.757 108.800 -0.469 0.000 2.714 48 G HA2 0.892 4.851 3.960 -0.001 0.000 0.292 48 G HA3 0.892 4.851 3.960 -0.001 0.000 0.292 48 G C -0.822 173.801 174.900 -0.461 0.000 1.308 48 G CA -0.549 44.016 45.100 -0.892 0.000 0.964 48 G HN 1.144 nan 8.290 nan 0.000 0.484 49 G N -1.279 107.289 108.800 -0.387 0.000 2.529 49 G HA2 0.412 4.372 3.960 -0.001 0.000 0.238 49 G HA3 0.412 4.372 3.960 -0.001 0.000 0.238 49 G C -1.043 173.755 174.900 -0.170 0.000 1.207 49 G CA -0.745 44.226 45.100 -0.215 0.000 0.928 49 G HN 0.574 nan 8.290 nan 0.000 0.495 50 I N 2.066 122.573 120.570 -0.105 0.000 2.683 50 I HA 0.329 4.498 4.170 -0.001 0.000 0.286 50 I C 1.798 177.876 176.117 -0.066 0.000 1.175 50 I CA 1.973 63.230 61.300 -0.071 0.000 1.429 50 I CB -0.065 37.906 38.000 -0.049 0.000 1.371 50 I HN 1.676 nan 8.210 nan 0.000 0.569 51 G N 4.038 112.811 108.800 -0.046 0.000 2.268 51 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.240 51 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.240 51 G C 0.566 175.460 174.900 -0.010 0.000 1.010 51 G CA 0.117 45.203 45.100 -0.024 0.000 0.618 51 G HN 1.626 nan 8.290 nan 0.000 0.516 52 G N -1.419 107.349 108.800 -0.052 0.000 2.278 52 G HA2 0.485 4.444 3.960 -0.001 0.000 0.265 52 G HA3 0.485 4.444 3.960 -0.001 0.000 0.265 52 G C -0.975 173.857 174.900 -0.112 0.000 1.329 52 G CA -0.159 44.947 45.100 0.011 0.000 1.017 52 G HN 0.989 nan 8.290 nan 0.000 0.472 53 F N 0.752 120.703 119.950 0.001 0.000 2.507 53 F HA 0.817 5.343 4.527 -0.001 0.000 0.327 53 F C 0.894 176.695 175.800 0.000 0.000 1.068 53 F CA -0.626 57.375 58.000 0.002 0.000 0.965 53 F CB 1.958 40.960 39.000 0.004 0.000 1.192 53 F HN 0.620 nan 8.300 nan 0.000 0.476 54 I N -0.965 119.712 120.570 0.178 0.000 2.785 54 I HA 0.625 4.795 4.170 -0.001 0.000 0.302 54 I C -1.375 174.803 176.117 0.101 0.000 1.069 54 I CA -1.181 60.180 61.300 0.101 0.000 1.045 54 I CB 2.306 40.332 38.000 0.044 0.000 1.236 54 I HN 0.423 nan 8.210 nan 0.000 0.429 55 K N 4.018 124.455 120.400 0.061 0.000 2.201 55 K HA 0.638 4.958 4.320 -0.001 0.000 0.278 55 K C -0.543 176.064 176.600 0.012 0.000 1.027 55 K CA -0.639 55.675 56.287 0.044 0.000 0.909 55 K CB 1.904 34.422 32.500 0.029 0.000 1.062 55 K HN 0.591 nan 8.250 nan 0.000 0.465 56 V N -0.468 119.452 119.914 0.009 0.000 3.160 56 V HA 0.596 4.716 4.120 -0.001 0.000 0.310 56 V C -0.976 175.077 176.094 -0.068 0.000 1.181 56 V CA -1.357 60.927 62.300 -0.027 0.000 1.047 56 V CB 2.000 33.829 31.823 0.010 0.000 1.068 56 V HN 0.688 nan 8.190 nan 0.000 0.441 57 R N 1.433 121.843 120.500 -0.151 0.000 2.387 57 R HA 0.519 4.859 4.340 -0.001 0.000 0.314 57 R C -0.865 175.375 176.300 -0.101 0.000 0.958 57 R CA -0.501 55.430 56.100 -0.282 0.000 0.846 57 R CB 2.090 31.857 30.300 -0.889 0.000 1.147 57 R HN 0.900 nan 8.270 nan 0.000 0.447 58 Q N 3.436 123.229 119.800 -0.012 0.000 2.303 58 Q HA 0.229 4.569 4.340 -0.001 0.000 0.257 58 Q C -1.434 174.566 176.000 -0.001 0.000 0.941 58 Q CA -0.430 55.403 55.803 0.051 0.000 0.931 58 Q CB 0.812 29.595 28.738 0.074 0.000 1.215 58 Q HN 0.548 nan 8.270 nan 0.000 0.437 59 Y N 2.422 122.785 120.300 0.106 0.000 2.352 59 Y HA 0.323 4.873 4.550 -0.000 0.000 0.339 59 Y C -0.422 175.522 175.900 0.074 0.000 0.992 59 Y CA -0.804 57.362 58.100 0.110 0.000 1.100 59 Y CB 1.710 40.219 38.460 0.082 0.000 1.192 59 Y HN 0.640 nan 8.280 nan 0.000 0.458 60 D N 1.447 121.974 120.400 0.211 0.000 2.326 60 D HA 0.256 4.896 4.640 -0.001 0.000 0.248 60 D C -0.152 176.218 176.300 0.117 0.000 1.001 60 D CA -0.191 53.887 54.000 0.131 0.000 0.961 60 D CB 0.950 41.803 40.800 0.088 0.000 1.183 60 D HN 0.446 nan 8.370 nan 0.000 0.502 61 Q N -0.622 119.226 119.800 0.080 0.000 2.452 61 Q HA -0.166 4.173 4.340 -0.001 0.000 0.248 61 Q C -0.199 175.835 176.000 0.057 0.000 0.874 61 Q CA 0.602 56.442 55.803 0.062 0.000 1.208 61 Q CB -1.345 27.428 28.738 0.058 0.000 1.569 61 Q HN 0.444 nan 8.270 nan 0.000 0.579 62 I N 1.232 121.838 120.570 0.061 0.000 2.634 62 I HA 0.140 4.310 4.170 -0.001 0.000 0.284 62 I C 1.218 177.348 176.117 0.022 0.000 1.124 62 I CA -0.142 61.179 61.300 0.034 0.000 1.417 62 I CB 0.214 38.227 38.000 0.021 0.000 1.396 62 I HN 0.032 nan 8.210 nan 0.000 0.571 63 I N 6.582 127.158 120.570 0.010 0.000 2.392 63 I HA 0.512 4.681 4.170 -0.001 0.000 0.295 63 I C -0.009 176.109 176.117 0.003 0.000 0.985 63 I CA -0.352 60.954 61.300 0.010 0.000 1.221 63 I CB 1.877 39.882 38.000 0.009 0.000 1.366 63 I HN 0.451 nan 8.210 nan 0.000 0.467 64 I N 4.461 125.036 120.570 0.009 0.000 2.894 64 I HA 0.396 4.566 4.170 -0.001 0.000 0.302 64 I C -1.279 174.849 176.117 0.018 0.000 1.188 64 I CA -0.397 60.907 61.300 0.007 0.000 1.014 64 I CB 2.464 40.466 38.000 0.004 0.000 1.242 64 I HN 0.676 nan 8.210 nan 0.000 0.430 65 E N 7.407 127.618 120.200 0.018 0.000 2.114 65 E HA 0.378 4.728 4.350 -0.001 0.000 0.266 65 E C -1.439 175.186 176.600 0.040 0.000 0.896 65 E CA -0.727 55.693 56.400 0.034 0.000 0.750 65 E CB 1.099 30.814 29.700 0.024 0.000 1.121 65 E HN 0.433 nan 8.360 nan 0.000 0.413 66 I N 3.956 124.563 120.570 0.061 0.000 2.306 66 I HA 0.240 4.409 4.170 -0.001 0.000 0.288 66 I C 0.631 176.793 176.117 0.076 0.000 1.036 66 I CA -0.364 60.962 61.300 0.044 0.000 1.221 66 I CB 0.127 38.135 38.000 0.013 0.000 1.385 66 I HN 0.783 nan 8.210 nan 0.000 0.472 67 A N 5.117 127.975 122.820 0.063 0.000 2.687 67 A HA -0.088 4.232 4.320 -0.001 0.000 0.299 67 A C 1.457 179.155 177.584 0.190 0.000 1.497 67 A CA 1.081 53.171 52.037 0.088 0.000 0.751 67 A CB -1.842 17.185 19.000 0.044 0.000 1.048 67 A HN 1.935 nan 8.150 nan 0.000 0.464 68 G N -2.228 106.652 108.800 0.134 0.000 2.179 68 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.260 68 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.260 68 G C -0.118 174.807 174.900 0.041 0.000 0.977 68 G CA 1.042 46.193 45.100 0.086 0.000 0.641 68 G HN 1.808 nan 8.290 nan 0.000 0.533 69 H N 0.313 119.384 119.070 0.000 0.000 2.466 69 H HA 0.622 5.178 4.556 -0.001 0.000 0.338 69 H C 0.240 175.569 175.328 0.001 0.000 1.091 69 H CA -0.466 55.582 56.048 0.001 0.000 1.207 69 H CB 1.168 30.930 29.762 0.001 0.000 1.466 69 H HN 0.271 nan 8.280 nan 0.000 0.493 70 K N 1.642 122.093 120.400 0.085 0.000 2.174 70 K HA 0.755 5.075 4.320 -0.001 0.000 0.275 70 K C -0.591 176.045 176.600 0.059 0.000 1.015 70 K CA -0.590 55.728 56.287 0.052 0.000 0.933 70 K CB 1.402 33.914 32.500 0.020 0.000 1.025 70 K HN 0.657 nan 8.250 nan 0.000 0.463 71 A N 2.608 125.454 122.820 0.043 0.000 2.594 71 A HA 0.719 5.039 4.320 -0.001 0.000 0.295 71 A C -1.673 175.928 177.584 0.027 0.000 1.071 71 A CA -0.745 51.313 52.037 0.036 0.000 0.685 71 A CB 1.138 20.159 19.000 0.035 0.000 1.285 71 A HN 0.756 nan 8.150 nan 0.000 0.405 72 I N 0.803 121.388 120.570 0.026 0.000 2.534 72 I HA 0.758 4.927 4.170 -0.001 0.000 0.288 72 I C -0.014 176.121 176.117 0.029 0.000 1.077 72 I CA 0.324 61.640 61.300 0.026 0.000 1.051 72 I CB 1.949 39.964 38.000 0.025 0.000 1.234 72 I HN 1.303 nan 8.210 nan 0.000 0.425 73 G N 3.701 112.522 108.800 0.034 0.000 2.340 73 G HA2 0.267 4.226 3.960 -0.001 0.000 0.299 73 G HA3 0.267 4.226 3.960 -0.001 0.000 0.299 73 G C -1.296 173.636 174.900 0.053 0.000 1.291 73 G CA -0.603 44.521 45.100 0.039 0.000 0.841 73 G HN 0.463 nan 8.290 nan 0.000 0.500 74 T N 0.002 114.591 114.554 0.057 0.000 2.919 74 T HA 0.519 4.868 4.350 -0.001 0.000 0.302 74 T C -0.193 174.551 174.700 0.074 0.000 1.031 74 T CA 0.045 62.192 62.100 0.077 0.000 1.127 74 T CB 1.396 70.306 68.868 0.070 0.000 0.952 74 T HN 0.643 nan 8.240 nan 0.000 0.540 75 V N 3.872 123.848 119.914 0.104 0.000 2.760 75 V HA 0.460 4.580 4.120 -0.001 0.000 0.309 75 V C -0.543 175.633 176.094 0.136 0.000 1.077 75 V CA -0.917 61.434 62.300 0.086 0.000 0.910 75 V CB 1.967 33.818 31.823 0.047 0.000 1.008 75 V HN 0.697 nan 8.190 nan 0.000 0.424 76 L N 4.509 125.788 121.223 0.094 0.000 2.307 76 L HA 0.732 5.072 4.340 -0.001 0.000 0.284 76 L C -0.787 176.129 176.870 0.075 0.000 1.023 76 L CA -0.866 54.032 54.840 0.096 0.000 0.810 76 L CB 1.924 44.017 42.059 0.058 0.000 1.231 76 L HN 0.320 nan 8.230 nan 0.000 0.423 77 V N 1.897 121.864 119.914 0.089 0.000 2.448 77 V HA 0.941 5.060 4.120 -0.001 0.000 0.295 77 V C 0.333 176.419 176.094 -0.014 0.000 1.025 77 V CA -0.237 62.086 62.300 0.039 0.000 0.859 77 V CB 1.421 33.295 31.823 0.085 0.000 0.988 77 V HN 1.002 nan 8.190 nan 0.000 0.431 78 G N 4.805 113.591 108.800 -0.023 0.000 2.430 78 G HA2 0.469 4.428 3.960 -0.001 0.000 0.300 78 G HA3 0.469 4.428 3.960 -0.001 0.000 0.300 78 G C -3.144 171.741 174.900 -0.024 0.000 1.330 78 G CA -0.589 44.491 45.100 -0.033 0.000 0.813 78 G HN 0.390 nan 8.290 nan 0.000 0.487 79 P HA 0.167 nan 4.420 nan 0.000 0.225 79 P C 0.334 177.628 177.300 -0.011 0.000 1.768 79 P CA 0.311 63.402 63.100 -0.015 0.000 0.943 79 P CB -0.207 31.486 31.700 -0.011 0.000 1.936 80 T N 1.982 116.528 114.554 -0.012 0.000 2.913 80 T HA 0.233 4.582 4.350 -0.001 0.000 0.297 80 T C -0.949 173.744 174.700 -0.012 0.000 1.029 80 T CA -1.745 60.348 62.100 -0.012 0.000 1.104 80 T CB 0.504 69.364 68.868 -0.013 0.000 0.964 80 T HN 0.107 nan 8.240 nan 0.000 0.532 81 P HA 0.131 nan 4.420 nan 0.000 0.233 81 P C 0.010 177.303 177.300 -0.011 0.000 1.167 81 P CA 0.246 63.340 63.100 -0.011 0.000 0.770 81 P CB 0.335 32.028 31.700 -0.011 0.000 0.837 82 S N -0.426 115.266 115.700 -0.013 0.000 2.537 82 S HA 0.304 4.773 4.470 -0.001 0.000 0.271 82 S C -1.082 173.510 174.600 -0.013 0.000 1.148 82 S CA -0.815 57.378 58.200 -0.012 0.000 0.868 82 S CB 0.639 63.832 63.200 -0.011 0.000 1.115 82 S HN -0.182 nan 8.310 nan 0.000 0.461 83 N N 2.419 121.112 118.700 -0.012 0.000 2.497 83 N HA 0.393 5.133 4.740 -0.001 0.000 0.268 83 N C -0.841 174.662 175.510 -0.011 0.000 1.171 83 N CA 0.367 53.409 53.050 -0.012 0.000 0.948 83 N CB 0.315 38.795 38.487 -0.013 0.000 1.069 83 N HN 0.587 nan 8.380 nan 0.000 0.460 84 I N 2.882 123.445 120.570 -0.011 0.000 2.499 84 I HA 0.266 4.436 4.170 -0.001 0.000 0.288 84 I C -0.524 175.588 176.117 -0.008 0.000 1.048 84 I CA -0.634 60.660 61.300 -0.011 0.000 1.062 84 I CB 1.903 39.895 38.000 -0.013 0.000 1.238 84 I HN 0.190 nan 8.210 nan 0.000 0.426 85 I N 5.524 126.089 120.570 -0.009 0.000 2.297 85 I HA 0.368 4.538 4.170 -0.001 0.000 0.291 85 I C 0.932 177.044 176.117 -0.008 0.000 1.033 85 I CA -0.036 61.260 61.300 -0.008 0.000 1.253 85 I CB 0.427 38.420 38.000 -0.010 0.000 1.396 85 I HN 0.619 nan 8.210 nan 0.000 0.476 86 G N 5.842 114.639 108.800 -0.004 0.000 2.535 86 G HA2 0.295 4.255 3.960 -0.001 0.000 0.282 86 G HA3 0.295 4.255 3.960 -0.001 0.000 0.282 86 G C 0.906 175.804 174.900 -0.004 0.000 1.350 86 G CA -0.481 44.616 45.100 -0.004 0.000 1.039 86 G HN 0.587 nan 8.290 nan 0.000 0.509 87 R N 0.146 120.644 120.500 -0.003 0.000 2.148 87 R HA -0.117 4.222 4.340 -0.001 0.000 0.227 87 R C 2.429 178.730 176.300 0.002 0.000 1.103 87 R CA 1.275 57.374 56.100 -0.002 0.000 0.983 87 R CB -0.179 30.121 30.300 -0.001 0.000 0.874 87 R HN 0.702 nan 8.270 nan 0.000 0.451 88 N N 1.316 120.020 118.700 0.007 0.000 2.149 88 N HA -0.207 4.532 4.740 -0.001 0.000 0.188 88 N C 1.581 177.098 175.510 0.012 0.000 1.019 88 N CA 1.537 54.594 53.050 0.012 0.000 0.857 88 N CB -0.347 38.151 38.487 0.018 0.000 0.997 88 N HN 0.293 nan 8.380 nan 0.000 0.426 89 L N -0.133 121.095 121.223 0.009 0.000 2.253 89 L HA 0.175 4.515 4.340 -0.001 0.000 0.205 89 L C 2.535 179.405 176.870 0.000 0.000 1.078 89 L CA 0.133 54.978 54.840 0.008 0.000 0.805 89 L CB -0.303 41.760 42.059 0.008 0.000 0.963 89 L HN 0.009 nan 8.230 nan 0.000 0.459 90 L N 0.271 121.489 121.223 -0.007 0.000 2.129 90 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 90 L C 2.767 179.628 176.870 -0.016 0.000 1.087 90 L CA 1.973 56.801 54.840 -0.019 0.000 0.757 90 L CB -0.954 41.094 42.059 -0.019 0.000 0.896 90 L HN 0.470 nan 8.230 nan 0.000 0.434 91 T N -3.743 110.807 114.554 -0.006 0.000 2.867 91 T HA -0.199 4.150 4.350 -0.001 0.000 0.268 91 T C 1.716 176.418 174.700 0.004 0.000 1.057 91 T CA 0.861 62.960 62.100 -0.002 0.000 1.136 91 T CB -0.246 68.624 68.868 0.002 0.000 0.874 91 T HN 0.408 nan 8.240 nan 0.000 0.466 92 Q N 0.938 120.743 119.800 0.009 0.000 2.297 92 Q HA 0.158 4.497 4.340 -0.001 0.000 0.204 92 Q C 2.213 178.233 176.000 0.033 0.000 0.962 92 Q CA 1.046 56.862 55.803 0.021 0.000 0.879 92 Q CB -0.367 28.385 28.738 0.025 0.000 0.947 92 Q HN 0.826 nan 8.270 nan 0.000 0.462 93 I N -3.675 116.904 120.570 0.015 0.000 3.904 93 I HA 0.385 4.555 4.170 -0.001 0.000 0.333 93 I C 0.631 176.737 176.117 -0.020 0.000 1.361 93 I CA 0.273 61.580 61.300 0.012 0.000 1.116 93 I CB -0.118 37.834 38.000 -0.080 0.000 1.028 93 I HN 0.124 nan 8.210 nan 0.000 0.398 94 G N 2.092 110.889 108.800 -0.005 0.000 2.273 94 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.280 94 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.280 94 G C 0.367 175.248 174.900 -0.031 0.000 1.047 94 G CA 0.230 45.325 45.100 -0.009 0.000 0.869 94 G HN 0.971 nan 8.290 nan 0.000 0.502 95 A N -0.148 122.646 122.820 -0.044 0.000 2.388 95 A HA 0.856 5.175 4.320 -0.001 0.000 0.257 95 A C 0.811 178.376 177.584 -0.032 0.000 1.095 95 A CA 1.000 53.008 52.037 -0.048 0.000 0.791 95 A CB 0.633 19.600 19.000 -0.055 0.000 1.029 95 A HN 1.825 nan 8.150 nan 0.000 0.489 96 T N -0.410 114.126 114.554 -0.031 0.000 2.883 96 T HA 0.645 4.995 4.350 -0.001 0.000 0.296 96 T C -0.672 174.017 174.700 -0.019 0.000 1.117 96 T CA -0.669 61.415 62.100 -0.027 0.000 1.006 96 T CB 1.018 69.865 68.868 -0.036 0.000 1.191 96 T HN 0.474 nan 8.240 nan 0.000 0.508 97 L N 2.034 123.250 121.223 -0.011 0.000 2.296 97 L HA 0.542 4.882 4.340 -0.001 0.000 0.286 97 L C -0.388 176.475 176.870 -0.012 0.000 1.023 97 L CA -0.725 54.131 54.840 0.027 0.000 0.812 97 L CB 0.957 43.062 42.059 0.076 0.000 1.223 97 L HN 0.701 nan 8.230 nan 0.000 0.421 98 N N 5.018 123.727 118.700 0.014 0.000 2.258 98 N HA 0.682 5.421 4.740 -0.001 0.000 0.299 98 N C -1.240 174.309 175.510 0.065 0.000 1.047 98 N CA -0.314 52.693 53.050 -0.071 0.000 0.814 98 N CB 2.794 41.247 38.487 -0.058 0.000 1.413 98 N HN 0.403 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574