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 1ebk_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKQPL 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 0.000 177.244 177.300 -0.093 0.000 1.155 1 P CA 0.000 63.037 63.100 -0.104 0.000 0.800 1 P CB 0.000 31.515 31.700 -0.308 0.000 0.726 2 Q N 1.244 120.990 119.800 -0.091 0.000 2.392 2 Q HA 0.286 4.626 4.340 0.001 0.000 0.262 2 Q C 0.552 176.530 176.000 -0.036 0.000 1.003 2 Q CA -0.025 55.740 55.803 -0.065 0.000 0.888 2 Q CB 0.970 29.677 28.738 -0.053 0.000 1.260 2 Q HN 0.283 nan 8.270 nan 0.000 0.435 3 I N 2.335 122.877 120.570 -0.047 0.000 3.113 3 I HA -0.091 4.079 4.170 0.001 0.000 0.318 3 I C 0.017 176.087 176.117 -0.079 0.000 1.158 3 I CA 0.140 61.407 61.300 -0.054 0.000 2.393 3 I CB -1.337 36.621 38.000 -0.070 0.000 1.678 3 I HN 0.499 nan 8.210 nan 0.000 1.132 4 T N 6.513 121.058 114.554 -0.015 0.000 3.333 4 T HA 0.192 4.543 4.350 0.001 0.000 0.240 4 T C 0.380 175.011 174.700 -0.115 0.000 0.961 4 T CA -0.469 61.648 62.100 0.028 0.000 1.215 4 T CB -1.002 68.006 68.868 0.234 0.000 1.031 4 T HN 0.405 nan 8.240 nan 0.000 0.709 5 L N 0.125 121.049 121.223 -0.498 0.000 2.456 5 L HA 0.541 4.882 4.340 0.001 0.000 0.277 5 L C -0.007 176.319 176.870 -0.907 0.000 1.124 5 L CA -0.005 54.499 54.840 -0.560 0.000 0.880 5 L CB -0.208 41.562 42.059 -0.482 0.000 1.192 5 L HN 0.592 nan 8.230 nan 0.000 0.463 6 W N 1.738 123.031 121.300 -0.012 0.000 5.307 6 W HA 0.197 4.858 4.660 0.002 0.000 0.157 6 W C -0.094 176.417 176.519 -0.012 0.000 3.263 6 W CA -0.574 56.764 57.345 -0.012 0.000 1.792 6 W CB 0.035 29.491 29.460 -0.007 0.000 1.117 6 W HN 0.188 nan 8.180 nan 0.000 1.023 7 K N 1.684 122.271 120.400 0.312 0.000 2.185 7 K HA 0.391 4.711 4.320 0.001 0.000 0.240 7 K C -0.388 176.281 176.600 0.115 0.000 0.983 7 K CA -0.775 55.604 56.287 0.153 0.000 0.873 7 K CB 0.755 33.328 32.500 0.122 0.000 1.118 7 K HN -0.117 nan 8.250 nan 0.000 0.441 8 Q N 2.953 122.791 119.800 0.064 0.000 2.339 8 Q HA -0.027 4.313 4.340 0.001 0.000 0.308 8 Q C -1.658 174.369 176.000 0.044 0.000 1.097 8 Q CA -0.826 54.999 55.803 0.037 0.000 1.007 8 Q CB 0.143 28.893 28.738 0.021 0.000 1.051 8 Q HN 0.307 nan 8.270 nan 0.000 0.381 9 P HA -0.003 nan 4.420 nan 0.000 0.244 9 P C -0.954 176.357 177.300 0.018 0.000 1.723 9 P CA 0.404 63.520 63.100 0.026 0.000 1.110 9 P CB -0.218 31.472 31.700 -0.016 0.000 1.972 10 L N 1.971 123.210 121.223 0.026 0.000 2.307 10 L HA 0.622 4.963 4.340 0.001 0.000 0.282 10 L C 0.555 177.438 176.870 0.022 0.000 1.051 10 L CA -0.738 54.112 54.840 0.018 0.000 0.804 10 L CB 1.886 43.955 42.059 0.016 0.000 1.197 10 L HN 0.023 nan 8.230 nan 0.000 0.431 11 V N 1.192 121.116 119.914 0.016 0.000 3.159 11 V HA 0.468 4.588 4.120 0.001 0.000 0.308 11 V C -0.343 175.761 176.094 0.017 0.000 1.190 11 V CA -0.341 61.971 62.300 0.020 0.000 1.037 11 V CB 3.019 34.855 31.823 0.021 0.000 1.060 11 V HN 0.800 nan 8.190 nan 0.000 0.437 12 T N 5.193 119.759 114.554 0.021 0.000 2.897 12 T HA 0.616 4.966 4.350 0.001 0.000 0.294 12 T C -0.247 174.465 174.700 0.020 0.000 1.004 12 T CA 0.305 62.415 62.100 0.017 0.000 1.106 12 T CB 0.393 69.271 68.868 0.017 0.000 0.949 12 T HN 0.725 nan 8.240 nan 0.000 0.520 13 I N -0.631 119.947 120.570 0.013 0.000 3.042 13 I HA 0.772 4.942 4.170 0.001 0.000 0.310 13 I C -0.877 175.244 176.117 0.006 0.000 1.117 13 I CA -1.293 60.016 61.300 0.013 0.000 1.003 13 I CB 2.408 40.413 38.000 0.008 0.000 1.228 13 I HN 0.366 nan 8.210 nan 0.000 0.443 14 K N 4.481 124.884 120.400 0.005 0.000 2.463 14 K HA 0.706 5.027 4.320 0.001 0.000 0.255 14 K C -1.994 174.600 176.600 -0.010 0.000 0.942 14 K CA -0.659 55.626 56.287 -0.003 0.000 0.814 14 K CB 2.207 34.706 32.500 -0.002 0.000 1.122 14 K HN 0.844 nan 8.250 nan 0.000 0.425 15 I N 2.915 123.473 120.570 -0.021 0.000 2.571 15 I HA 0.362 4.532 4.170 0.001 0.000 0.289 15 I C 0.520 176.608 176.117 -0.048 0.000 1.115 15 I CA 0.217 61.497 61.300 -0.034 0.000 1.045 15 I CB 1.738 39.714 38.000 -0.040 0.000 1.238 15 I HN 0.907 nan 8.210 nan 0.000 0.424 16 G N 4.309 113.076 108.800 -0.055 0.000 2.175 16 G HA2 -0.196 3.765 3.960 0.001 0.000 0.265 16 G HA3 -0.196 3.765 3.960 0.001 0.000 0.265 16 G C 1.090 175.966 174.900 -0.040 0.000 0.979 16 G CA 0.541 45.604 45.100 -0.062 0.000 0.663 16 G HN 2.088 nan 8.290 nan 0.000 0.533 17 G N -2.409 106.373 108.800 -0.030 0.000 2.201 17 G HA2 -0.123 3.837 3.960 0.001 0.000 0.212 17 G HA3 -0.123 3.837 3.960 0.001 0.000 0.212 17 G C 0.108 174.997 174.900 -0.019 0.000 0.994 17 G CA 0.768 45.856 45.100 -0.021 0.000 0.644 17 G HN 1.103 nan 8.290 nan 0.000 0.508 18 Q N 0.227 120.013 119.800 -0.022 0.000 2.245 18 Q HA 0.639 4.979 4.340 0.001 0.000 0.256 18 Q C 0.385 176.376 176.000 -0.014 0.000 0.942 18 Q CA -0.524 55.268 55.803 -0.018 0.000 0.896 18 Q CB 1.866 30.591 28.738 -0.022 0.000 1.272 18 Q HN 0.424 nan 8.270 nan 0.000 0.442 19 L N 2.154 123.371 121.223 -0.010 0.000 2.331 19 L HA 0.377 4.718 4.340 0.001 0.000 0.278 19 L C 0.462 177.328 176.870 -0.006 0.000 1.106 19 L CA 0.137 54.974 54.840 -0.006 0.000 0.824 19 L CB 0.471 42.528 42.059 -0.003 0.000 1.142 19 L HN 0.341 nan 8.230 nan 0.000 0.443 20 K N 2.517 122.915 120.400 -0.005 0.000 2.466 20 K HA 0.496 4.817 4.320 0.001 0.000 0.260 20 K C -1.211 175.389 176.600 -0.001 0.000 1.011 20 K CA -1.010 55.273 56.287 -0.005 0.000 0.871 20 K CB 2.547 35.041 32.500 -0.010 0.000 1.404 20 K HN 0.383 nan 8.250 nan 0.000 0.450 21 E N 0.655 120.855 120.200 -0.001 0.000 2.183 21 E HA 0.598 4.949 4.350 0.001 0.000 0.271 21 E C -1.252 175.348 176.600 0.000 0.000 0.919 21 E CA -0.601 55.801 56.400 0.002 0.000 0.781 21 E CB 2.143 31.845 29.700 0.003 0.000 1.140 21 E HN 0.669 nan 8.360 nan 0.000 0.402 22 A N 2.347 125.168 122.820 0.002 0.000 2.556 22 A HA 0.548 4.868 4.320 0.001 0.000 0.294 22 A C -1.498 176.085 177.584 -0.002 0.000 1.091 22 A CA -0.702 51.334 52.037 -0.002 0.000 0.704 22 A CB 1.306 20.304 19.000 -0.003 0.000 1.300 22 A HN 0.399 nan 8.150 nan 0.000 0.406 23 L N 1.240 122.459 121.223 -0.006 0.000 2.292 23 L HA 0.544 4.884 4.340 0.001 0.000 0.284 23 L C -0.697 176.164 176.870 -0.015 0.000 1.065 23 L CA -0.421 54.413 54.840 -0.009 0.000 0.806 23 L CB 0.537 42.588 42.059 -0.012 0.000 1.175 23 L HN 0.560 nan 8.230 nan 0.000 0.431 24 L N 4.828 126.040 121.223 -0.018 0.000 2.283 24 L HA 0.312 4.653 4.340 0.001 0.000 0.287 24 L C -0.545 176.304 176.870 -0.035 0.000 1.073 24 L CA -0.282 54.542 54.840 -0.026 0.000 0.822 24 L CB 0.763 42.805 42.059 -0.028 0.000 1.186 24 L HN 0.573 nan 8.230 nan 0.000 0.436 25 D N 2.779 123.159 120.400 -0.033 0.000 2.454 25 D HA 0.170 4.811 4.640 0.001 0.000 0.247 25 D C 0.021 176.299 176.300 -0.038 0.000 1.129 25 D CA -0.367 53.610 54.000 -0.038 0.000 0.877 25 D CB 1.131 41.910 40.800 -0.034 0.000 1.082 25 D HN 0.490 nan 8.370 nan 0.000 0.537 26 T N 0.329 114.856 114.554 -0.045 0.000 2.919 26 T HA 0.508 4.858 4.350 0.001 0.000 0.302 26 T C 1.311 175.987 174.700 -0.040 0.000 1.031 26 T CA 0.174 62.250 62.100 -0.040 0.000 1.127 26 T CB 1.455 70.296 68.868 -0.045 0.000 0.952 26 T HN 0.707 nan 8.240 nan 0.000 0.540 27 G N 1.203 109.983 108.800 -0.033 0.000 2.195 27 G HA2 0.070 4.031 3.960 0.001 0.000 0.224 27 G HA3 0.070 4.031 3.960 0.001 0.000 0.224 27 G C 0.166 175.045 174.900 -0.035 0.000 0.990 27 G CA -0.229 44.850 45.100 -0.035 0.000 0.639 27 G HN 1.534 nan 8.290 nan 0.000 0.514 28 A N 0.594 123.395 122.820 -0.032 0.000 2.256 28 A HA 0.654 4.975 4.320 0.001 0.000 0.317 28 A C 0.796 178.367 177.584 -0.021 0.000 1.318 28 A CA 0.272 52.291 52.037 -0.030 0.000 0.894 28 A CB 0.563 19.547 19.000 -0.027 0.000 1.165 28 A HN 0.121 nan 8.150 nan 0.000 0.525 29 D N 1.133 121.522 120.400 -0.018 0.000 2.277 29 D HA -0.033 4.608 4.640 0.001 0.000 0.208 29 D C -0.169 176.130 176.300 -0.002 0.000 0.962 29 D CA 1.188 55.183 54.000 -0.009 0.000 0.865 29 D CB 0.498 41.295 40.800 -0.005 0.000 0.939 29 D HN 0.613 nan 8.370 nan 0.000 0.510 30 D N -0.054 120.343 120.400 -0.004 0.000 2.414 30 D HA 0.261 4.902 4.640 0.001 0.000 0.241 30 D C -0.304 175.997 176.300 0.002 0.000 1.008 30 D CA -0.267 53.735 54.000 0.004 0.000 1.001 30 D CB 2.039 42.844 40.800 0.008 0.000 1.277 30 D HN -0.280 nan 8.370 nan 0.000 0.538 31 T N 0.476 115.037 114.554 0.011 0.000 2.794 31 T HA 0.424 4.774 4.350 0.001 0.000 0.280 31 T C -0.745 173.964 174.700 0.014 0.000 0.987 31 T CA -0.553 61.553 62.100 0.009 0.000 0.993 31 T CB 1.309 70.185 68.868 0.014 0.000 0.939 31 T HN 0.145 nan 8.240 nan 0.000 0.449 32 V N 5.848 125.765 119.914 0.005 0.000 2.532 32 V HA 0.588 4.709 4.120 0.001 0.000 0.294 32 V C -1.334 174.759 176.094 -0.001 0.000 1.036 32 V CA -0.755 61.549 62.300 0.006 0.000 0.876 32 V CB 0.816 32.639 31.823 -0.001 0.000 1.012 32 V HN 0.736 nan 8.190 nan 0.000 0.432 33 I N 5.708 126.279 120.570 0.001 0.000 2.566 33 I HA 0.421 4.591 4.170 0.001 0.000 0.303 33 I C 0.680 176.788 176.117 -0.014 0.000 0.983 33 I CA -0.230 61.064 61.300 -0.010 0.000 1.235 33 I CB 1.682 39.671 38.000 -0.018 0.000 1.386 33 I HN 0.822 nan 8.210 nan 0.000 0.494 34 E N 3.067 123.256 120.200 -0.019 0.000 2.436 34 E HA -0.033 4.318 4.350 0.001 0.000 0.262 34 E C -0.344 176.240 176.600 -0.027 0.000 1.063 34 E CA -0.582 55.806 56.400 -0.021 0.000 0.944 34 E CB 0.347 30.035 29.700 -0.020 0.000 0.950 34 E HN 0.394 nan 8.360 nan 0.000 0.444 35 E N 2.918 123.101 120.200 -0.028 0.000 2.820 35 E HA -0.069 4.281 4.350 0.001 0.000 0.251 35 E C -0.485 176.093 176.600 -0.037 0.000 0.944 35 E CA 0.880 57.259 56.400 -0.035 0.000 0.955 35 E CB 0.024 29.704 29.700 -0.034 0.000 0.904 35 E HN 0.554 nan 8.360 nan 0.000 0.513 36 M N 1.523 121.096 119.600 -0.045 0.000 2.534 36 M HA 0.387 4.868 4.480 0.001 0.000 0.280 36 M C -1.104 175.160 176.300 -0.060 0.000 1.217 36 M CA -0.742 54.527 55.300 -0.052 0.000 0.893 36 M CB 1.801 34.362 32.600 -0.064 0.000 1.730 36 M HN 0.049 nan 8.290 nan 0.000 0.483 37 S N 2.922 118.595 115.700 -0.045 0.000 3.072 37 S HA 0.436 4.906 4.470 0.001 0.000 0.306 37 S C -0.342 174.220 174.600 -0.063 0.000 1.207 37 S CA -0.503 57.681 58.200 -0.027 0.000 1.008 37 S CB -0.850 62.349 63.200 -0.002 0.000 1.390 37 S HN 0.452 nan 8.310 nan 0.000 0.523 38 L N 5.450 126.589 121.223 -0.140 0.000 2.289 38 L HA 0.460 4.801 4.340 0.001 0.000 0.285 38 L C -1.663 175.163 176.870 -0.072 0.000 1.049 38 L CA -1.919 52.773 54.840 -0.247 0.000 0.804 38 L CB 1.257 42.884 42.059 -0.720 0.000 1.195 38 L HN 0.308 nan 8.230 nan 0.000 0.428 39 P HA 0.502 nan 4.420 nan 0.000 0.276 39 P C -0.443 176.955 177.300 0.164 0.000 1.252 39 P CA -0.120 63.038 63.100 0.095 0.000 0.802 39 P CB 1.538 33.271 31.700 0.055 0.000 1.035 40 G N -0.107 108.837 108.800 0.239 0.000 2.453 40 G HA2 -0.004 3.956 3.960 0.001 0.000 0.665 40 G HA3 -0.004 3.956 3.960 0.001 0.000 0.665 40 G C -1.095 174.017 174.900 0.354 0.000 1.411 40 G CA -0.943 44.328 45.100 0.286 0.000 0.889 40 G HN 0.555 nan 8.290 nan 0.000 0.651 41 R N 0.745 121.362 120.500 0.194 0.000 2.340 41 R HA 0.390 4.731 4.340 0.001 0.000 0.300 41 R C 0.568 176.892 176.300 0.040 0.000 1.069 41 R CA -0.218 55.911 56.100 0.048 0.000 0.984 41 R CB 0.457 30.741 30.300 -0.027 0.000 1.003 41 R HN 0.679 nan 8.270 nan 0.000 0.459 42 W N 2.266 123.454 121.300 -0.188 0.000 3.075 42 W HA 0.622 5.282 4.660 0.000 0.000 0.334 42 W C -0.924 175.469 176.519 -0.209 0.000 1.288 42 W CA -1.025 56.098 57.345 -0.370 0.000 1.095 42 W CB 0.697 29.681 29.460 -0.793 0.000 1.564 42 W HN 0.194 nan 8.180 nan 0.000 0.629 43 K N 1.841 122.374 120.400 0.222 0.000 2.513 43 K HA 0.330 4.650 4.320 0.001 0.000 0.251 43 K C -2.668 174.167 176.600 0.391 0.000 0.939 43 K CA -1.881 54.491 56.287 0.142 0.000 0.793 43 K CB 2.946 35.477 32.500 0.051 0.000 1.241 43 K HN -0.018 nan 8.250 nan 0.000 0.431 44 P HA 0.187 nan 4.420 nan 0.000 0.276 44 P C -1.098 176.292 177.300 0.151 0.000 1.235 44 P CA -0.355 62.954 63.100 0.350 0.000 0.772 44 P CB 1.241 33.151 31.700 0.348 0.000 0.871 45 K N 2.440 122.898 120.400 0.096 0.000 2.433 45 K HA 0.700 5.020 4.320 0.001 0.000 0.252 45 K C -0.502 176.143 176.600 0.075 0.000 1.015 45 K CA -0.641 55.691 56.287 0.076 0.000 0.860 45 K CB 1.547 34.088 32.500 0.068 0.000 1.359 45 K HN 0.360 nan 8.250 nan 0.000 0.452 46 M N 3.370 123.031 119.600 0.103 0.000 2.106 46 M HA 0.411 4.891 4.480 0.001 0.000 0.288 46 M C -0.969 175.496 176.300 0.276 0.000 0.941 46 M CA -0.533 54.868 55.300 0.169 0.000 0.934 46 M CB 0.921 33.600 32.600 0.131 0.000 1.551 46 M HN 0.551 nan 8.290 nan 0.000 0.437 47 I N 0.029 120.723 120.570 0.206 0.000 2.525 47 I HA 0.953 5.123 4.170 0.001 0.000 0.301 47 I C 0.439 176.470 176.117 -0.143 0.000 0.992 47 I CA -0.815 60.542 61.300 0.095 0.000 1.162 47 I CB 1.784 39.791 38.000 0.013 0.000 1.332 47 I HN 0.616 nan 8.210 nan 0.000 0.458 48 G N 2.255 110.728 108.800 -0.545 0.000 2.417 48 G HA2 0.744 4.705 3.960 0.001 0.000 0.334 48 G HA3 0.744 4.705 3.960 0.001 0.000 0.334 48 G C -0.473 174.120 174.900 -0.512 0.000 1.150 48 G CA -0.454 43.962 45.100 -1.139 0.000 0.923 48 G HN 1.041 nan 8.290 nan 0.000 0.485 49 G N -0.528 108.025 108.800 -0.413 0.000 3.003 49 G HA2 0.414 4.375 3.960 0.001 0.000 0.243 49 G HA3 0.414 4.375 3.960 0.001 0.000 0.243 49 G C 0.809 175.605 174.900 -0.173 0.000 1.176 49 G CA -0.428 44.539 45.100 -0.222 0.000 0.812 49 G HN 0.375 nan 8.290 nan 0.000 0.584 50 I N 1.328 121.832 120.570 -0.110 0.000 2.053 50 I HA -0.106 4.065 4.170 0.001 0.000 0.236 50 I C 2.546 178.625 176.117 -0.062 0.000 1.038 50 I CA 2.411 63.666 61.300 -0.074 0.000 1.304 50 I CB -1.207 36.762 38.000 -0.053 0.000 1.023 50 I HN 0.530 nan 8.210 nan 0.000 0.395 51 G N -0.470 108.298 108.800 -0.053 0.000 3.605 51 G HA2 0.508 4.468 3.960 0.001 0.000 0.277 51 G HA3 0.508 4.468 3.960 0.001 0.000 0.277 51 G C 0.477 175.370 174.900 -0.010 0.000 1.093 51 G CA 0.542 45.627 45.100 -0.026 0.000 0.821 51 G HN 0.798 nan 8.290 nan 0.000 0.532 52 G N -0.699 108.073 108.800 -0.047 0.000 2.359 52 G HA2 0.252 4.212 3.960 0.001 0.000 0.303 52 G HA3 0.252 4.212 3.960 0.001 0.000 0.303 52 G C -1.258 173.602 174.900 -0.067 0.000 1.293 52 G CA -1.180 43.939 45.100 0.031 0.000 0.964 52 G HN 0.092 nan 8.290 nan 0.000 0.531 53 F N 0.036 119.985 119.950 -0.002 0.000 2.403 53 F HA 0.825 5.352 4.527 -0.000 0.000 0.326 53 F C 0.881 176.679 175.800 -0.004 0.000 1.081 53 F CA -0.661 57.337 58.000 -0.002 0.000 1.041 53 F CB 1.883 40.883 39.000 -0.000 0.000 1.234 53 F HN 0.508 nan 8.300 nan 0.000 0.503 54 I N 1.948 122.625 120.570 0.178 0.000 2.582 54 I HA 0.373 4.543 4.170 0.001 0.000 0.292 54 I C -1.232 174.942 176.117 0.095 0.000 1.066 54 I CA -0.849 60.508 61.300 0.093 0.000 1.053 54 I CB 1.732 39.751 38.000 0.031 0.000 1.241 54 I HN 0.539 nan 8.210 nan 0.000 0.421 55 K N 7.230 127.665 120.400 0.059 0.000 2.258 55 K HA 0.604 4.925 4.320 0.001 0.000 0.284 55 K C -1.065 175.534 176.600 -0.002 0.000 1.051 55 K CA -0.479 55.831 56.287 0.038 0.000 0.923 55 K CB 1.144 33.659 32.500 0.025 0.000 1.046 55 K HN 0.540 nan 8.250 nan 0.000 0.474 56 V N 0.686 120.592 119.914 -0.012 0.000 3.181 56 V HA 0.610 4.731 4.120 0.001 0.000 0.308 56 V C -1.099 174.927 176.094 -0.113 0.000 1.214 56 V CA -1.322 60.943 62.300 -0.059 0.000 1.053 56 V CB 1.799 33.612 31.823 -0.017 0.000 1.069 56 V HN 0.766 nan 8.190 nan 0.000 0.441 57 R N 1.303 121.668 120.500 -0.225 0.000 2.407 57 R HA 0.550 4.891 4.340 0.001 0.000 0.303 57 R C -0.723 175.466 176.300 -0.186 0.000 0.981 57 R CA -0.529 55.349 56.100 -0.370 0.000 0.905 57 R CB 1.855 31.556 30.300 -0.999 0.000 1.099 57 R HN 0.892 nan 8.270 nan 0.000 0.459 58 Q N 3.129 122.882 119.800 -0.079 0.000 2.314 58 Q HA 0.231 4.571 4.340 0.001 0.000 0.259 58 Q C -1.508 174.452 176.000 -0.068 0.000 0.951 58 Q CA -0.509 55.287 55.803 -0.012 0.000 0.909 58 Q CB 0.865 29.632 28.738 0.049 0.000 1.236 58 Q HN 0.536 nan 8.270 nan 0.000 0.444 59 Y N 2.220 122.581 120.300 0.102 0.000 2.352 59 Y HA 0.337 4.888 4.550 0.001 0.000 0.339 59 Y C -0.344 175.599 175.900 0.071 0.000 0.992 59 Y CA -0.693 57.469 58.100 0.105 0.000 1.100 59 Y CB 1.631 40.137 38.460 0.076 0.000 1.192 59 Y HN 0.612 nan 8.280 nan 0.000 0.458 60 D N 1.438 121.961 120.400 0.206 0.000 2.272 60 D HA 0.260 4.900 4.640 0.001 0.000 0.247 60 D C -0.561 175.805 176.300 0.111 0.000 0.990 60 D CA -0.495 53.581 54.000 0.127 0.000 0.931 60 D CB 1.330 42.181 40.800 0.086 0.000 1.195 60 D HN 0.542 nan 8.370 nan 0.000 0.477 61 Q N -0.142 119.704 119.800 0.078 0.000 2.451 61 Q HA -0.167 4.173 4.340 0.001 0.000 0.305 61 Q C -0.568 175.466 176.000 0.057 0.000 1.345 61 Q CA 0.357 56.196 55.803 0.059 0.000 0.854 61 Q CB -0.769 28.000 28.738 0.052 0.000 1.162 61 Q HN 0.349 nan 8.270 nan 0.000 0.440 62 I N 1.086 121.690 120.570 0.058 0.000 2.365 62 I HA 0.294 4.465 4.170 0.001 0.000 0.291 62 I C 0.777 176.906 176.117 0.021 0.000 1.004 62 I CA -0.487 60.834 61.300 0.035 0.000 1.311 62 I CB 1.126 39.143 38.000 0.028 0.000 1.401 62 I HN 0.177 nan 8.210 nan 0.000 0.491 63 I N 7.282 127.857 120.570 0.009 0.000 2.342 63 I HA 0.390 4.560 4.170 0.001 0.000 0.291 63 I C 0.103 176.221 176.117 0.001 0.000 1.010 63 I CA -0.109 61.196 61.300 0.008 0.000 1.308 63 I CB 1.313 39.317 38.000 0.007 0.000 1.400 63 I HN 0.444 nan 8.210 nan 0.000 0.488 64 I N 5.512 126.087 120.570 0.008 0.000 2.934 64 I HA 0.430 4.601 4.170 0.001 0.000 0.306 64 I C -1.096 175.032 176.117 0.018 0.000 1.110 64 I CA -0.477 60.827 61.300 0.007 0.000 1.019 64 I CB 2.487 40.491 38.000 0.007 0.000 1.227 64 I HN 0.584 nan 8.210 nan 0.000 0.434 65 E N 6.567 126.778 120.200 0.019 0.000 2.220 65 E HA 0.419 4.769 4.350 0.001 0.000 0.256 65 E C -1.518 175.108 176.600 0.043 0.000 0.881 65 E CA -0.598 55.821 56.400 0.032 0.000 0.766 65 E CB 1.452 31.162 29.700 0.017 0.000 1.187 65 E HN 0.484 nan 8.360 nan 0.000 0.419 66 I N 3.412 124.024 120.570 0.071 0.000 2.307 66 I HA 0.279 4.450 4.170 0.001 0.000 0.287 66 I C 0.440 176.626 176.117 0.115 0.000 1.054 66 I CA -0.230 61.111 61.300 0.067 0.000 1.218 66 I CB 1.299 39.324 38.000 0.042 0.000 1.398 66 I HN 0.729 nan 8.210 nan 0.000 0.475 67 A N 5.067 127.941 122.820 0.091 0.000 2.519 67 A HA -0.073 4.247 4.320 0.001 0.000 0.297 67 A C 1.459 179.160 177.584 0.194 0.000 1.472 67 A CA 0.737 52.844 52.037 0.117 0.000 0.739 67 A CB -1.796 17.264 19.000 0.100 0.000 1.096 67 A HN 1.713 nan 8.150 nan 0.000 0.414 68 G N -1.438 107.421 108.800 0.099 0.000 2.175 68 G HA2 -0.271 3.690 3.960 0.001 0.000 0.265 68 G HA3 -0.271 3.690 3.960 0.001 0.000 0.265 68 G C -0.030 174.821 174.900 -0.082 0.000 0.979 68 G CA 1.298 46.407 45.100 0.016 0.000 0.663 68 G HN 1.825 nan 8.290 nan 0.000 0.533 69 H N 0.228 119.301 119.070 0.005 0.000 2.457 69 H HA 0.588 5.145 4.556 0.001 0.000 0.335 69 H C 0.342 175.672 175.328 0.004 0.000 1.115 69 H CA -0.424 55.627 56.048 0.005 0.000 1.219 69 H CB 1.063 30.829 29.762 0.006 0.000 1.471 69 H HN 0.244 nan 8.280 nan 0.000 0.491 70 K N 1.888 122.328 120.400 0.065 0.000 2.205 70 K HA 0.724 5.045 4.320 0.001 0.000 0.279 70 K C -0.674 175.961 176.600 0.058 0.000 1.027 70 K CA -0.614 55.699 56.287 0.043 0.000 0.932 70 K CB 1.371 33.879 32.500 0.013 0.000 1.032 70 K HN 0.638 nan 8.250 nan 0.000 0.466 71 A N 3.272 126.119 122.820 0.044 0.000 2.572 71 A HA 0.683 5.003 4.320 0.001 0.000 0.295 71 A C -1.275 176.326 177.584 0.028 0.000 1.072 71 A CA -0.793 51.267 52.037 0.038 0.000 0.691 71 A CB 1.073 20.096 19.000 0.039 0.000 1.291 71 A HN 0.665 nan 8.150 nan 0.000 0.404 72 I N 1.013 121.599 120.570 0.027 0.000 2.466 72 I HA 0.702 4.872 4.170 0.001 0.000 0.289 72 I C 0.492 176.627 176.117 0.030 0.000 1.026 72 I CA -0.179 61.137 61.300 0.027 0.000 1.078 72 I CB 2.341 40.356 38.000 0.026 0.000 1.249 72 I HN 1.027 nan 8.210 nan 0.000 0.429 73 G N 2.975 111.796 108.800 0.035 0.000 2.428 73 G HA2 0.300 4.261 3.960 0.001 0.000 0.304 73 G HA3 0.300 4.261 3.960 0.001 0.000 0.304 73 G C -1.363 173.570 174.900 0.056 0.000 1.303 73 G CA -0.492 44.633 45.100 0.041 0.000 0.825 73 G HN 0.305 nan 8.290 nan 0.000 0.484 74 T N 0.458 115.047 114.554 0.058 0.000 2.814 74 T HA 0.504 4.855 4.350 0.001 0.000 0.297 74 T C -0.183 174.563 174.700 0.077 0.000 0.956 74 T CA 0.112 62.258 62.100 0.077 0.000 1.123 74 T CB 0.995 69.902 68.868 0.064 0.000 0.902 74 T HN 0.479 nan 8.240 nan 0.000 0.528 75 V N 5.610 125.591 119.914 0.112 0.000 2.604 75 V HA 0.526 4.647 4.120 0.001 0.000 0.305 75 V C -0.308 175.879 176.094 0.155 0.000 1.043 75 V CA -0.879 61.483 62.300 0.102 0.000 0.888 75 V CB 1.858 33.725 31.823 0.073 0.000 0.995 75 V HN 0.695 nan 8.190 nan 0.000 0.429 76 L N 4.735 126.021 121.223 0.105 0.000 2.334 76 L HA 0.731 5.071 4.340 0.001 0.000 0.276 76 L C -0.886 176.035 176.870 0.085 0.000 1.014 76 L CA -0.913 53.985 54.840 0.096 0.000 0.815 76 L CB 2.006 44.095 42.059 0.050 0.000 1.268 76 L HN 0.297 nan 8.230 nan 0.000 0.428 77 V N 1.714 121.681 119.914 0.088 0.000 2.444 77 V HA 0.898 5.018 4.120 0.001 0.000 0.294 77 V C 0.282 176.361 176.094 -0.026 0.000 1.022 77 V CA -0.217 62.109 62.300 0.045 0.000 0.850 77 V CB 1.328 33.215 31.823 0.106 0.000 0.992 77 V HN 1.008 nan 8.190 nan 0.000 0.426 78 G N 4.949 113.732 108.800 -0.028 0.000 2.554 78 G HA2 0.530 4.491 3.960 0.001 0.000 0.306 78 G HA3 0.530 4.491 3.960 0.001 0.000 0.306 78 G C -3.186 171.696 174.900 -0.030 0.000 1.320 78 G CA -0.892 44.182 45.100 -0.043 0.000 0.800 78 G HN 0.387 nan 8.290 nan 0.000 0.481 79 P HA 0.181 nan 4.420 nan 0.000 0.246 79 P C 0.212 177.503 177.300 -0.015 0.000 1.675 79 P CA 0.286 63.375 63.100 -0.019 0.000 0.908 79 P CB 0.020 31.711 31.700 -0.015 0.000 1.890 80 T N 1.473 116.017 114.554 -0.016 0.000 2.907 80 T HA 0.210 4.560 4.350 0.001 0.000 0.298 80 T C -0.947 173.744 174.700 -0.015 0.000 1.017 80 T CA -1.824 60.267 62.100 -0.016 0.000 1.118 80 T CB 0.360 69.218 68.868 -0.016 0.000 0.948 80 T HN 0.125 nan 8.240 nan 0.000 0.531 81 P HA 0.197 nan 4.420 nan 0.000 0.241 81 P C -0.023 177.269 177.300 -0.012 0.000 1.191 81 P CA 0.245 63.337 63.100 -0.013 0.000 0.771 81 P CB 0.278 31.970 31.700 -0.014 0.000 0.929 82 V N -0.222 119.683 119.914 -0.014 0.000 3.177 82 V HA 0.274 4.395 4.120 0.001 0.000 0.287 82 V C -1.682 174.405 176.094 -0.013 0.000 1.465 82 V CA -1.027 61.266 62.300 -0.012 0.000 1.020 82 V CB 2.221 34.037 31.823 -0.012 0.000 1.152 82 V HN -0.144 nan 8.190 nan 0.000 0.448 83 N N 4.072 122.765 118.700 -0.011 0.000 2.497 83 N HA 0.519 5.260 4.740 0.001 0.000 0.271 83 N C -0.822 174.682 175.510 -0.011 0.000 1.142 83 N CA 0.224 53.268 53.050 -0.011 0.000 0.965 83 N CB 1.331 39.812 38.487 -0.010 0.000 1.077 83 N HN 0.579 nan 8.380 nan 0.000 0.462 84 I N 3.288 123.851 120.570 -0.011 0.000 2.447 84 I HA 0.254 4.424 4.170 0.001 0.000 0.287 84 I C -0.444 175.667 176.117 -0.010 0.000 1.023 84 I CA -0.703 60.589 61.300 -0.013 0.000 1.083 84 I CB 1.583 39.573 38.000 -0.018 0.000 1.245 84 I HN 0.178 nan 8.210 nan 0.000 0.434 85 I N 5.597 126.160 120.570 -0.011 0.000 2.325 85 I HA 0.387 4.558 4.170 0.001 0.000 0.291 85 I C 0.898 177.007 176.117 -0.012 0.000 1.019 85 I CA -0.107 61.188 61.300 -0.008 0.000 1.302 85 I CB 0.512 38.507 38.000 -0.008 0.000 1.401 85 I HN 0.570 nan 8.210 nan 0.000 0.485 86 G N 5.384 114.179 108.800 -0.008 0.000 2.521 86 G HA2 0.424 4.384 3.960 0.001 0.000 0.323 86 G HA3 0.424 4.384 3.960 0.001 0.000 0.323 86 G C 0.836 175.730 174.900 -0.009 0.000 1.211 86 G CA -0.619 44.475 45.100 -0.011 0.000 0.979 86 G HN 0.593 nan 8.290 nan 0.000 0.490 87 R N 0.141 120.634 120.500 -0.011 0.000 2.170 87 R HA -0.175 4.166 4.340 0.001 0.000 0.242 87 R C 2.377 178.676 176.300 -0.003 0.000 1.145 87 R CA 1.643 57.737 56.100 -0.009 0.000 0.984 87 R CB -0.120 30.174 30.300 -0.009 0.000 0.869 87 R HN 0.707 nan 8.270 nan 0.000 0.455 88 N N 1.052 119.753 118.700 0.002 0.000 2.205 88 N HA -0.196 4.545 4.740 0.001 0.000 0.186 88 N C 1.534 177.050 175.510 0.009 0.000 1.015 88 N CA 1.493 54.548 53.050 0.008 0.000 0.862 88 N CB -0.264 38.232 38.487 0.014 0.000 0.986 88 N HN 0.315 nan 8.380 nan 0.000 0.429 89 L N -0.223 121.004 121.223 0.007 0.000 2.316 89 L HA 0.206 4.547 4.340 0.001 0.000 0.207 89 L C 2.445 179.315 176.870 -0.000 0.000 1.070 89 L CA 0.052 54.896 54.840 0.008 0.000 0.820 89 L CB -0.202 41.863 42.059 0.010 0.000 0.992 89 L HN -0.013 nan 8.230 nan 0.000 0.466 90 L N 0.205 121.423 121.223 -0.009 0.000 2.079 90 L HA -0.221 4.120 4.340 0.001 0.000 0.210 90 L C 2.792 179.650 176.870 -0.021 0.000 1.081 90 L CA 2.026 56.853 54.840 -0.022 0.000 0.752 90 L CB -1.003 41.041 42.059 -0.025 0.000 0.896 90 L HN 0.453 nan 8.230 nan 0.000 0.433 91 T N -3.176 111.372 114.554 -0.011 0.000 2.788 91 T HA -0.233 4.117 4.350 0.001 0.000 0.268 91 T C 1.714 176.412 174.700 -0.002 0.000 1.044 91 T CA 1.134 63.230 62.100 -0.007 0.000 1.139 91 T CB -0.379 68.488 68.868 -0.002 0.000 0.867 91 T HN 0.426 nan 8.240 nan 0.000 0.454 92 Q N 1.151 120.954 119.800 0.005 0.000 2.291 92 Q HA 0.147 4.487 4.340 0.001 0.000 0.205 92 Q C 2.344 178.357 176.000 0.022 0.000 0.970 92 Q CA 1.144 56.956 55.803 0.016 0.000 0.876 92 Q CB -0.581 28.171 28.738 0.023 0.000 0.935 92 Q HN 0.850 nan 8.270 nan 0.000 0.455 93 I N -4.034 116.535 120.570 -0.001 0.000 3.793 93 I HA 0.379 4.550 4.170 0.001 0.000 0.315 93 I C 0.892 176.972 176.117 -0.061 0.000 1.275 93 I CA 0.442 61.725 61.300 -0.029 0.000 1.214 93 I CB 0.010 37.945 38.000 -0.107 0.000 1.018 93 I HN 0.137 nan 8.210 nan 0.000 0.439 94 G N 1.874 110.655 108.800 -0.031 0.000 2.176 94 G HA2 -0.241 3.720 3.960 0.001 0.000 0.252 94 G HA3 -0.241 3.720 3.960 0.001 0.000 0.252 94 G C 0.396 175.270 174.900 -0.044 0.000 1.024 94 G CA 0.101 45.184 45.100 -0.028 0.000 0.755 94 G HN 0.958 nan 8.290 nan 0.000 0.507 95 A N 0.051 122.837 122.820 -0.056 0.000 2.462 95 A HA 0.753 5.073 4.320 0.001 0.000 0.243 95 A C 0.856 178.419 177.584 -0.035 0.000 1.076 95 A CA 1.252 53.255 52.037 -0.055 0.000 0.773 95 A CB 0.405 19.368 19.000 -0.061 0.000 1.010 95 A HN 1.919 nan 8.150 nan 0.000 0.493 96 T N 0.147 114.683 114.554 -0.029 0.000 2.903 96 T HA 0.617 4.967 4.350 0.001 0.000 0.299 96 T C -0.577 174.116 174.700 -0.012 0.000 1.093 96 T CA -0.682 61.407 62.100 -0.018 0.000 1.002 96 T CB 0.849 69.707 68.868 -0.017 0.000 1.127 96 T HN 0.450 nan 8.240 nan 0.000 0.488 97 L N 2.121 123.347 121.223 0.005 0.000 2.292 97 L HA 0.526 4.866 4.340 0.001 0.000 0.284 97 L C -0.371 176.537 176.870 0.064 0.000 1.065 97 L CA -0.642 54.219 54.840 0.036 0.000 0.806 97 L CB 0.885 42.990 42.059 0.077 0.000 1.175 97 L HN 0.753 nan 8.230 nan 0.000 0.431 98 N N 3.687 122.440 118.700 0.088 0.000 2.461 98 N HA 0.616 5.356 4.740 0.001 0.000 0.284 98 N C -1.200 174.423 175.510 0.189 0.000 1.049 98 N CA -0.461 52.628 53.050 0.064 0.000 0.889 98 N CB 1.536 40.045 38.487 0.038 0.000 1.365 98 N HN 0.347 nan 8.380 nan 0.000 0.499 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.999 58.000 -0.002 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