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 1a30_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK 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 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.123 63.100 0.039 0.000 0.800 1 P CB 0.000 31.726 31.700 0.044 0.000 0.726 2 Q N 0.481 120.299 119.800 0.030 0.000 2.316 2 Q HA 0.703 5.053 4.340 0.017 0.000 0.264 2 Q C -1.158 174.864 176.000 0.036 0.000 0.987 2 Q CA -0.694 55.127 55.803 0.030 0.000 0.852 2 Q CB 1.158 29.919 28.738 0.039 0.000 1.287 2 Q HN 0.378 nan 8.270 nan 0.000 0.448 3 I N 3.846 124.433 120.570 0.028 0.000 2.410 3 I HA 0.253 4.433 4.170 0.017 0.000 0.286 3 I C 0.299 176.433 176.117 0.029 0.000 1.009 3 I CA -0.716 60.602 61.300 0.031 0.000 1.111 3 I CB 1.867 39.874 38.000 0.013 0.000 1.262 3 I HN 0.716 nan 8.210 nan 0.000 0.443 4 T N 3.577 118.171 114.554 0.066 0.000 2.754 4 T HA 0.452 4.812 4.350 0.017 0.000 0.286 4 T C 0.460 175.131 174.700 -0.048 0.000 0.997 4 T CA -0.531 61.597 62.100 0.047 0.000 0.982 4 T CB 1.175 70.202 68.868 0.266 0.000 1.027 4 T HN 0.468 nan 8.240 nan 0.000 0.529 5 L N -0.304 120.761 121.223 -0.264 0.000 3.110 5 L HA 0.336 4.686 4.340 0.017 0.000 0.266 5 L C 0.877 177.558 176.870 -0.314 0.000 1.257 5 L CA -0.575 54.109 54.840 -0.260 0.000 1.038 5 L CB -0.284 41.608 42.059 -0.277 0.000 1.395 5 L HN 0.754 nan 8.230 nan 0.000 0.566 6 W N 1.650 122.944 121.300 -0.010 0.000 2.425 6 W HA -0.045 4.625 4.660 0.017 0.000 0.277 6 W C 1.253 177.766 176.519 -0.011 0.000 1.231 6 W CA 0.304 57.642 57.345 -0.011 0.000 1.248 6 W CB 0.197 29.653 29.460 -0.007 0.000 1.117 6 W HN 0.120 nan 8.180 nan 0.000 0.568 7 K N -0.337 120.155 120.400 0.154 0.000 2.433 7 K HA 0.548 4.878 4.320 0.017 0.000 0.252 7 K C -0.403 176.216 176.600 0.032 0.000 1.015 7 K CA -1.126 55.213 56.287 0.088 0.000 0.860 7 K CB 1.029 33.585 32.500 0.094 0.000 1.359 7 K HN -0.280 nan 8.250 nan 0.000 0.452 8 R N 1.621 122.132 120.500 0.018 0.000 2.502 8 R HA 0.049 4.399 4.340 0.017 0.000 0.292 8 R C -1.829 174.472 176.300 0.002 0.000 0.998 8 R CA -1.071 55.029 56.100 -0.000 0.000 1.056 8 R CB -0.085 30.214 30.300 -0.001 0.000 0.939 8 R HN 0.455 nan 8.270 nan 0.000 0.411 9 P HA 0.012 nan 4.420 nan 0.000 0.235 9 P C -0.724 176.574 177.300 -0.004 0.000 1.765 9 P CA 0.297 63.393 63.100 -0.006 0.000 1.034 9 P CB 0.051 31.739 31.700 -0.019 0.000 1.984 10 L N 2.360 123.585 121.223 0.002 0.000 2.312 10 L HA 0.447 4.797 4.340 0.017 0.000 0.281 10 L C 0.914 177.787 176.870 0.006 0.000 1.070 10 L CA -0.768 54.073 54.840 0.002 0.000 0.805 10 L CB 1.516 43.577 42.059 0.003 0.000 1.174 10 L HN 0.081 nan 8.230 nan 0.000 0.434 11 V N -0.783 119.134 119.914 0.004 0.000 3.141 11 V HA 0.622 4.752 4.120 0.017 0.000 0.312 11 V C -0.149 175.950 176.094 0.008 0.000 1.157 11 V CA -0.685 61.620 62.300 0.009 0.000 1.041 11 V CB 1.926 33.756 31.823 0.011 0.000 1.071 11 V HN 0.625 nan 8.190 nan 0.000 0.441 12 T N 3.779 118.341 114.554 0.013 0.000 2.771 12 T HA 0.695 5.055 4.350 0.017 0.000 0.291 12 T C -0.047 174.661 174.700 0.013 0.000 0.954 12 T CA 0.045 62.151 62.100 0.010 0.000 1.045 12 T CB 0.476 69.350 68.868 0.011 0.000 0.917 12 T HN 0.920 nan 8.240 nan 0.000 0.484 13 I N -0.140 120.434 120.570 0.007 0.000 2.846 13 I HA 0.767 4.947 4.170 0.017 0.000 0.307 13 I C -0.622 175.496 176.117 0.002 0.000 1.053 13 I CA -1.267 60.038 61.300 0.008 0.000 1.050 13 I CB 2.189 40.190 38.000 0.003 0.000 1.239 13 I HN 0.363 nan 8.210 nan 0.000 0.439 14 K N 5.404 125.806 120.400 0.003 0.000 2.483 14 K HA 0.600 4.930 4.320 0.017 0.000 0.256 14 K C -1.797 174.798 176.600 -0.007 0.000 0.961 14 K CA -0.613 55.672 56.287 -0.003 0.000 0.873 14 K CB 1.840 34.340 32.500 -0.000 0.000 1.107 14 K HN 0.832 nan 8.250 nan 0.000 0.432 15 I N 3.736 124.296 120.570 -0.017 0.000 2.476 15 I HA 0.370 4.550 4.170 0.017 0.000 0.281 15 I C 0.239 176.336 176.117 -0.034 0.000 1.040 15 I CA 0.203 61.487 61.300 -0.026 0.000 1.094 15 I CB 1.151 39.129 38.000 -0.037 0.000 1.219 15 I HN 0.931 nan 8.210 nan 0.000 0.450 16 G N 4.464 113.247 108.800 -0.029 0.000 2.160 16 G HA2 -0.148 3.822 3.960 0.017 0.000 0.244 16 G HA3 -0.148 3.822 3.960 0.017 0.000 0.244 16 G C 0.986 175.873 174.900 -0.022 0.000 1.022 16 G CA 0.092 45.174 45.100 -0.030 0.000 0.741 16 G HN 1.853 nan 8.290 nan 0.000 0.508 17 G N -1.463 107.328 108.800 -0.016 0.000 2.205 17 G HA2 -0.157 3.813 3.960 0.017 0.000 0.261 17 G HA3 -0.157 3.813 3.960 0.017 0.000 0.261 17 G C 0.414 175.306 174.900 -0.013 0.000 0.980 17 G CA 1.459 46.551 45.100 -0.012 0.000 0.632 17 G HN 2.020 nan 8.290 nan 0.000 0.533 18 Q N 0.526 120.316 119.800 -0.017 0.000 2.293 18 Q HA 0.756 5.106 4.340 0.017 0.000 0.261 18 Q C 0.048 176.039 176.000 -0.015 0.000 0.960 18 Q CA -1.086 54.707 55.803 -0.017 0.000 0.882 18 Q CB 1.820 30.545 28.738 -0.022 0.000 1.275 18 Q HN 0.350 nan 8.270 nan 0.000 0.445 19 L N 2.350 123.566 121.223 -0.011 0.000 2.417 19 L HA 0.442 4.792 4.340 0.017 0.000 0.268 19 L C 0.128 176.991 176.870 -0.011 0.000 1.158 19 L CA -0.059 54.776 54.840 -0.008 0.000 0.819 19 L CB 0.468 42.524 42.059 -0.005 0.000 1.112 19 L HN 0.683 nan 8.230 nan 0.000 0.458 20 K N 1.428 121.822 120.400 -0.010 0.000 2.533 20 K HA 0.424 4.754 4.320 0.017 0.000 0.272 20 K C -1.376 175.220 176.600 -0.007 0.000 0.985 20 K CA -1.018 55.263 56.287 -0.011 0.000 0.876 20 K CB 2.281 34.771 32.500 -0.017 0.000 1.452 20 K HN 0.346 nan 8.250 nan 0.000 0.439 21 E N 0.823 121.018 120.200 -0.008 0.000 2.191 21 E HA 0.589 4.949 4.350 0.017 0.000 0.278 21 E C -1.197 175.399 176.600 -0.007 0.000 0.972 21 E CA -0.492 55.905 56.400 -0.005 0.000 0.804 21 E CB 1.970 31.668 29.700 -0.004 0.000 1.110 21 E HN 0.657 nan 8.360 nan 0.000 0.394 22 A N 2.695 125.512 122.820 -0.006 0.000 2.475 22 A HA 0.541 4.871 4.320 0.017 0.000 0.301 22 A C -1.391 176.188 177.584 -0.008 0.000 1.059 22 A CA -0.725 51.307 52.037 -0.008 0.000 0.710 22 A CB 1.192 20.187 19.000 -0.008 0.000 1.288 22 A HN 0.436 nan 8.150 nan 0.000 0.408 23 L N 2.098 123.315 121.223 -0.011 0.000 2.265 23 L HA 0.475 4.825 4.340 0.017 0.000 0.288 23 L C -0.547 176.314 176.870 -0.015 0.000 1.058 23 L CA -0.207 54.626 54.840 -0.013 0.000 0.809 23 L CB 0.558 42.607 42.059 -0.015 0.000 1.179 23 L HN 0.592 nan 8.230 nan 0.000 0.429 24 L N 5.142 126.355 121.223 -0.016 0.000 2.485 24 L HA 0.192 4.542 4.340 0.017 0.000 0.279 24 L C -0.319 176.538 176.870 -0.023 0.000 1.124 24 L CA 0.043 54.871 54.840 -0.020 0.000 0.888 24 L CB -0.032 42.013 42.059 -0.022 0.000 1.217 24 L HN 0.593 nan 8.230 nan 0.000 0.464 25 D N 2.074 122.462 120.400 -0.021 0.000 2.441 25 D HA 0.108 4.758 4.640 0.017 0.000 0.231 25 D C 1.196 177.484 176.300 -0.021 0.000 1.073 25 D CA -0.377 53.609 54.000 -0.023 0.000 0.850 25 D CB 1.531 42.319 40.800 -0.021 0.000 1.062 25 D HN 0.555 nan 8.370 nan 0.000 0.524 26 T N -0.202 114.338 114.554 -0.023 0.000 3.085 26 T HA 0.062 4.422 4.350 0.017 0.000 0.263 26 T C 1.665 176.355 174.700 -0.017 0.000 1.127 26 T CA 0.517 62.607 62.100 -0.017 0.000 1.103 26 T CB 0.115 68.974 68.868 -0.016 0.000 0.921 26 T HN 0.289 nan 8.240 nan 0.000 0.510 27 G N 0.634 109.420 108.800 -0.023 0.000 2.920 27 G HA2 0.494 4.464 3.960 0.017 0.000 0.208 27 G HA3 0.494 4.464 3.960 0.017 0.000 0.208 27 G C 0.425 175.313 174.900 -0.020 0.000 1.159 27 G CA 0.037 45.122 45.100 -0.024 0.000 0.784 27 G HN 0.811 nan 8.290 nan 0.000 0.535 28 A N 0.324 123.134 122.820 -0.016 0.000 2.288 28 A HA 0.552 4.882 4.320 0.017 0.000 0.320 28 A C 0.607 178.190 177.584 -0.002 0.000 1.217 28 A CA -0.504 51.526 52.037 -0.011 0.000 0.840 28 A CB 1.010 20.004 19.000 -0.011 0.000 1.179 28 A HN 0.025 nan 8.150 nan 0.000 0.504 29 D N 0.905 121.307 120.400 0.003 0.000 2.117 29 D HA -0.053 4.597 4.640 0.017 0.000 0.198 29 D C 0.074 176.382 176.300 0.013 0.000 0.982 29 D CA 1.594 55.600 54.000 0.010 0.000 0.828 29 D CB 0.206 41.016 40.800 0.017 0.000 0.967 29 D HN 0.663 nan 8.370 nan 0.000 0.464 30 D N -0.490 119.919 120.400 0.015 0.000 2.414 30 D HA 0.246 4.896 4.640 0.017 0.000 0.241 30 D C -0.359 175.950 176.300 0.015 0.000 1.008 30 D CA -0.351 53.661 54.000 0.020 0.000 1.001 30 D CB 1.318 42.136 40.800 0.029 0.000 1.277 30 D HN -0.256 nan 8.370 nan 0.000 0.538 31 T N 0.656 115.221 114.554 0.019 0.000 2.733 31 T HA 0.394 4.754 4.350 0.017 0.000 0.294 31 T C -0.062 174.648 174.700 0.016 0.000 0.956 31 T CA -0.482 61.626 62.100 0.014 0.000 0.987 31 T CB 0.640 69.517 68.868 0.015 0.000 0.920 31 T HN 0.053 nan 8.240 nan 0.000 0.470 32 V N 5.648 125.566 119.914 0.007 0.000 2.448 32 V HA 0.521 4.651 4.120 0.017 0.000 0.295 32 V C -0.318 175.771 176.094 -0.008 0.000 1.025 32 V CA -0.963 61.340 62.300 0.004 0.000 0.859 32 V CB 1.510 33.335 31.823 0.002 0.000 0.988 32 V HN 0.704 nan 8.190 nan 0.000 0.431 33 I N 2.747 123.308 120.570 -0.015 0.000 2.693 33 I HA 0.488 4.668 4.170 0.017 0.000 0.303 33 I C 0.495 176.590 176.117 -0.037 0.000 1.025 33 I CA -0.816 60.466 61.300 -0.029 0.000 1.086 33 I CB 2.085 40.059 38.000 -0.043 0.000 1.268 33 I HN 0.675 nan 8.210 nan 0.000 0.440 34 E N 1.632 121.810 120.200 -0.038 0.000 2.408 34 E HA 0.009 4.369 4.350 0.017 0.000 0.259 34 E C -0.215 176.353 176.600 -0.054 0.000 1.110 34 E CA -0.306 56.070 56.400 -0.039 0.000 0.929 34 E CB 0.484 30.165 29.700 -0.033 0.000 0.971 34 E HN 0.347 nan 8.360 nan 0.000 0.438 35 E N 2.510 122.678 120.200 -0.054 0.000 2.820 35 E HA -0.075 4.285 4.350 0.017 0.000 0.251 35 E C -0.714 175.844 176.600 -0.071 0.000 0.944 35 E CA 0.930 57.290 56.400 -0.066 0.000 0.955 35 E CB -0.085 29.583 29.700 -0.054 0.000 0.904 35 E HN 0.442 nan 8.360 nan 0.000 0.513 36 M N 1.375 120.918 119.600 -0.096 0.000 3.008 36 M HA 0.429 4.919 4.480 0.017 0.000 0.271 36 M C -1.004 175.216 176.300 -0.133 0.000 1.265 36 M CA -1.035 54.205 55.300 -0.099 0.000 0.817 36 M CB 1.547 34.086 32.600 -0.102 0.000 1.638 36 M HN 0.183 nan 8.290 nan 0.000 0.479 37 S N 0.877 116.505 115.700 -0.120 0.000 2.442 37 S HA 0.784 5.264 4.470 0.017 0.000 0.297 37 S C -1.197 173.289 174.600 -0.190 0.000 1.131 37 S CA -0.672 57.454 58.200 -0.123 0.000 1.092 37 S CB 0.337 63.501 63.200 -0.059 0.000 0.998 37 S HN 0.601 nan 8.310 nan 0.000 0.478 38 L N 6.103 127.139 121.223 -0.312 0.000 2.381 38 L HA 0.601 4.951 4.340 0.017 0.000 0.268 38 L C -1.962 174.829 176.870 -0.132 0.000 0.997 38 L CA -2.135 52.469 54.840 -0.394 0.000 0.818 38 L CB 2.347 43.833 42.059 -0.955 0.000 1.310 38 L HN 0.561 nan 8.230 nan 0.000 0.416 39 P HA 0.359 nan 4.420 nan 0.000 0.274 39 P C 0.013 177.453 177.300 0.234 0.000 1.237 39 P CA 0.247 63.410 63.100 0.106 0.000 0.793 39 P CB 1.199 32.934 31.700 0.059 0.000 0.977 40 G N 0.797 109.722 108.800 0.208 0.000 2.757 40 G HA2 -0.143 3.827 3.960 0.017 0.000 0.638 40 G HA3 -0.143 3.827 3.960 0.017 0.000 0.638 40 G C -0.660 174.380 174.900 0.234 0.000 1.344 40 G CA -0.794 44.428 45.100 0.203 0.000 0.855 40 G HN 0.720 nan 8.290 nan 0.000 0.537 41 R N -0.447 120.121 120.500 0.113 0.000 2.577 41 R HA 0.619 4.969 4.340 0.017 0.000 0.269 41 R C 0.381 176.654 176.300 -0.046 0.000 1.084 41 R CA 0.196 56.305 56.100 0.015 0.000 1.163 41 R CB 0.819 31.078 30.300 -0.068 0.000 1.100 41 R HN 0.767 nan 8.270 nan 0.000 0.547 42 W N 0.077 121.189 121.300 -0.313 0.000 3.031 42 W HA 0.557 5.221 4.660 0.007 0.000 0.337 42 W C -1.386 174.978 176.519 -0.258 0.000 1.187 42 W CA -1.013 56.032 57.345 -0.499 0.000 1.166 42 W CB 0.764 29.673 29.460 -0.917 0.000 1.437 42 W HN 0.341 nan 8.180 nan 0.000 0.551 43 K N 1.924 122.361 120.400 0.063 0.000 2.340 43 K HA 0.514 4.844 4.320 0.017 0.000 0.244 43 K C -2.450 174.287 176.600 0.228 0.000 0.973 43 K CA -1.747 54.533 56.287 -0.012 0.000 0.828 43 K CB 2.543 35.032 32.500 -0.019 0.000 1.226 43 K HN 0.082 nan 8.250 nan 0.000 0.437 44 P HA 0.184 nan 4.420 nan 0.000 0.277 44 P C -1.265 176.117 177.300 0.136 0.000 1.240 44 P CA -0.322 62.913 63.100 0.225 0.000 0.798 44 P CB 1.053 32.825 31.700 0.121 0.000 0.979 45 K N 1.859 122.336 120.400 0.130 0.000 2.557 45 K HA 0.580 4.910 4.320 0.017 0.000 0.257 45 K C -1.699 174.952 176.600 0.085 0.000 0.933 45 K CA -0.527 55.814 56.287 0.089 0.000 0.820 45 K CB 1.536 34.087 32.500 0.086 0.000 1.330 45 K HN 0.386 nan 8.250 nan 0.000 0.432 46 M N 6.099 125.746 119.600 0.079 0.000 2.311 46 M HA 0.621 5.111 4.480 0.017 0.000 0.325 46 M C -1.295 175.095 176.300 0.150 0.000 1.061 46 M CA -0.674 54.688 55.300 0.103 0.000 0.957 46 M CB 1.115 33.749 32.600 0.057 0.000 1.646 46 M HN 0.603 nan 8.290 nan 0.000 0.434 47 I N 1.335 122.015 120.570 0.183 0.000 2.689 47 I HA 0.976 5.156 4.170 0.017 0.000 0.299 47 I C -0.276 175.952 176.117 0.184 0.000 1.059 47 I CA -0.926 60.473 61.300 0.166 0.000 1.055 47 I CB 2.072 40.119 38.000 0.079 0.000 1.243 47 I HN 0.713 nan 8.210 nan 0.000 0.425 48 G N 2.436 111.278 108.800 0.070 0.000 2.389 48 G HA2 0.738 4.708 3.960 0.017 0.000 0.328 48 G HA3 0.738 4.708 3.960 0.017 0.000 0.328 48 G C -0.506 174.233 174.900 -0.268 0.000 1.133 48 G CA -0.517 44.360 45.100 -0.372 0.000 0.891 48 G HN 1.091 nan 8.290 nan 0.000 0.485 49 G N -0.214 108.382 108.800 -0.340 0.000 3.021 49 G HA2 0.422 4.392 3.960 0.017 0.000 0.290 49 G HA3 0.422 4.392 3.960 0.017 0.000 0.290 49 G C 0.554 175.332 174.900 -0.202 0.000 1.291 49 G CA -0.390 44.592 45.100 -0.197 0.000 0.834 49 G HN 0.566 nan 8.290 nan 0.000 0.564 50 I N 0.510 121.002 120.570 -0.131 0.000 2.226 50 I HA 0.067 4.247 4.170 0.017 0.000 0.245 50 I C 2.451 178.502 176.117 -0.110 0.000 1.100 50 I CA 2.412 63.648 61.300 -0.107 0.000 1.374 50 I CB -0.128 37.829 38.000 -0.072 0.000 1.057 50 I HN 0.485 nan 8.210 nan 0.000 0.413 51 G N -1.008 107.728 108.800 -0.107 0.000 2.777 51 G HA2 0.485 4.455 3.960 0.017 0.000 0.211 51 G HA3 0.485 4.455 3.960 0.017 0.000 0.211 51 G C 0.721 175.559 174.900 -0.103 0.000 1.149 51 G CA 0.516 45.565 45.100 -0.085 0.000 0.785 51 G HN 0.781 nan 8.290 nan 0.000 0.536 52 G N -1.034 107.646 108.800 -0.199 0.000 2.334 52 G HA2 0.297 4.267 3.960 0.017 0.000 0.249 52 G HA3 0.297 4.267 3.960 0.017 0.000 0.249 52 G C -1.454 173.186 174.900 -0.433 0.000 1.327 52 G CA -1.043 43.905 45.100 -0.253 0.000 0.979 52 G HN 0.117 nan 8.290 nan 0.000 0.471 53 F N 0.899 120.851 119.950 0.003 0.000 2.507 53 F HA 0.830 5.365 4.527 0.013 0.000 0.327 53 F C 0.817 176.620 175.800 0.005 0.000 1.068 53 F CA -0.663 57.340 58.000 0.004 0.000 0.965 53 F CB 2.004 41.008 39.000 0.007 0.000 1.192 53 F HN 0.623 nan 8.300 nan 0.000 0.476 54 I N -0.910 119.771 120.570 0.186 0.000 2.969 54 I HA 0.616 4.796 4.170 0.017 0.000 0.307 54 I C -1.270 174.910 176.117 0.104 0.000 1.149 54 I CA -1.164 60.200 61.300 0.107 0.000 1.008 54 I CB 2.201 40.230 38.000 0.049 0.000 1.232 54 I HN 0.223 nan 8.210 nan 0.000 0.435 55 K N 3.702 124.145 120.400 0.071 0.000 2.156 55 K HA 0.679 5.009 4.320 0.017 0.000 0.271 55 K C -0.582 176.037 176.600 0.032 0.000 0.995 55 K CA -0.476 55.849 56.287 0.063 0.000 0.890 55 K CB 2.217 34.753 32.500 0.060 0.000 1.073 55 K HN 0.677 nan 8.250 nan 0.000 0.454 56 V N -0.390 119.544 119.914 0.033 0.000 3.130 56 V HA 0.613 4.743 4.120 0.017 0.000 0.310 56 V C -0.508 175.567 176.094 -0.031 0.000 1.158 56 V CA -1.334 60.960 62.300 -0.010 0.000 1.029 56 V CB 2.153 33.987 31.823 0.018 0.000 1.057 56 V HN 0.631 nan 8.190 nan 0.000 0.436 57 R N 1.590 122.004 120.500 -0.143 0.000 2.346 57 R HA 0.514 4.864 4.340 0.017 0.000 0.311 57 R C -0.714 175.581 176.300 -0.007 0.000 0.983 57 R CA -0.466 55.480 56.100 -0.257 0.000 0.880 57 R CB 1.868 31.641 30.300 -0.879 0.000 1.100 57 R HN 0.908 nan 8.270 nan 0.000 0.453 58 Q N 3.237 123.077 119.800 0.068 0.000 2.340 58 Q HA 0.219 4.569 4.340 0.017 0.000 0.259 58 Q C -1.501 174.472 176.000 -0.045 0.000 0.964 58 Q CA -0.503 55.342 55.803 0.070 0.000 0.900 58 Q CB 0.771 29.559 28.738 0.084 0.000 1.228 58 Q HN 0.510 nan 8.270 nan 0.000 0.449 59 Y N 2.535 122.895 120.300 0.100 0.000 2.335 59 Y HA 0.306 4.864 4.550 0.013 0.000 0.338 59 Y C -0.318 175.622 175.900 0.067 0.000 0.977 59 Y CA -0.809 57.349 58.100 0.097 0.000 1.114 59 Y CB 1.439 39.937 38.460 0.064 0.000 1.182 59 Y HN 0.612 nan 8.280 nan 0.000 0.463 60 D N 1.680 122.179 120.400 0.165 0.000 2.277 60 D HA 0.157 4.807 4.640 0.017 0.000 0.250 60 D C -0.204 176.161 176.300 0.109 0.000 1.032 60 D CA -0.462 53.605 54.000 0.111 0.000 0.947 60 D CB 1.144 41.985 40.800 0.069 0.000 1.159 60 D HN 0.568 nan 8.370 nan 0.000 0.460 61 Q N -0.009 119.838 119.800 0.078 0.000 2.452 61 Q HA -0.171 4.179 4.340 0.017 0.000 0.318 61 Q C -0.988 175.052 176.000 0.066 0.000 1.386 61 Q CA 0.265 56.106 55.803 0.063 0.000 0.872 61 Q CB -0.618 28.153 28.738 0.054 0.000 1.151 61 Q HN 0.321 nan 8.270 nan 0.000 0.417 62 I N 1.640 122.251 120.570 0.067 0.000 2.353 62 I HA 0.289 4.469 4.170 0.017 0.000 0.293 62 I C 0.855 176.990 176.117 0.030 0.000 0.992 62 I CA -0.539 60.791 61.300 0.049 0.000 1.268 62 I CB 1.164 39.191 38.000 0.045 0.000 1.387 62 I HN 0.226 nan 8.210 nan 0.000 0.478 63 I N 7.180 127.762 120.570 0.020 0.000 2.471 63 I HA 0.267 4.447 4.170 0.017 0.000 0.286 63 I C 0.099 176.221 176.117 0.009 0.000 1.079 63 I CA 0.183 61.492 61.300 0.016 0.000 1.398 63 I CB 0.735 38.743 38.000 0.013 0.000 1.403 63 I HN 0.437 nan 8.210 nan 0.000 0.530 64 I N 5.946 126.524 120.570 0.013 0.000 2.586 64 I HA 0.269 4.449 4.170 0.017 0.000 0.288 64 I C -0.828 175.301 176.117 0.020 0.000 1.147 64 I CA -0.527 60.779 61.300 0.010 0.000 1.047 64 I CB 1.911 39.915 38.000 0.007 0.000 1.244 64 I HN 0.549 nan 8.210 nan 0.000 0.429 65 E N 7.878 128.090 120.200 0.019 0.000 2.130 65 E HA 0.458 4.818 4.350 0.017 0.000 0.284 65 E C -1.389 175.233 176.600 0.038 0.000 1.018 65 E CA -0.204 56.215 56.400 0.031 0.000 0.817 65 E CB 0.844 30.557 29.700 0.020 0.000 1.078 65 E HN 0.535 nan 8.360 nan 0.000 0.396 66 I N 5.009 125.615 120.570 0.061 0.000 2.390 66 I HA 0.205 4.385 4.170 0.017 0.000 0.283 66 I C -0.252 175.921 176.117 0.094 0.000 1.016 66 I CA -0.939 60.393 61.300 0.054 0.000 1.151 66 I CB 1.296 39.314 38.000 0.030 0.000 1.293 66 I HN 0.688 nan 8.210 nan 0.000 0.458 67 C N 5.821 125.167 119.300 0.077 0.000 4.167 67 C HA -0.173 4.297 4.460 0.017 0.000 0.302 67 C C 1.676 176.774 174.990 0.181 0.000 1.384 67 C CA 0.853 59.934 59.018 0.106 0.000 2.041 67 C CB -2.224 25.569 27.740 0.089 0.000 1.303 67 C HN 1.306 nan 8.230 nan 0.000 0.718 68 G N -0.768 108.093 108.800 0.102 0.000 2.234 68 G HA2 -0.244 3.726 3.960 0.017 0.000 0.260 68 G HA3 -0.244 3.726 3.960 0.017 0.000 0.260 68 G C -0.039 174.834 174.900 -0.045 0.000 0.987 68 G CA 0.649 45.764 45.100 0.025 0.000 0.625 68 G HN 0.941 nan 8.290 nan 0.000 0.532 69 H N 0.397 119.469 119.070 0.003 0.000 2.489 69 H HA 0.492 5.058 4.556 0.016 0.000 0.322 69 H C 0.036 175.366 175.328 0.004 0.000 1.091 69 H CA -0.315 55.735 56.048 0.004 0.000 1.291 69 H CB 1.803 31.568 29.762 0.005 0.000 1.436 69 H HN 0.112 nan 8.280 nan 0.000 0.480 70 K N 2.068 122.518 120.400 0.085 0.000 2.227 70 K HA 0.471 4.801 4.320 0.017 0.000 0.280 70 K C -1.132 175.504 176.600 0.061 0.000 1.041 70 K CA -0.485 55.835 56.287 0.055 0.000 0.905 70 K CB 0.717 33.232 32.500 0.024 0.000 1.068 70 K HN 0.718 nan 8.250 nan 0.000 0.470 71 A N 4.870 127.720 122.820 0.050 0.000 2.380 71 A HA 0.795 5.125 4.320 0.017 0.000 0.315 71 A C -1.064 176.539 177.584 0.032 0.000 1.101 71 A CA -0.847 51.215 52.037 0.041 0.000 0.771 71 A CB 0.775 19.797 19.000 0.036 0.000 1.287 71 A HN 0.696 nan 8.150 nan 0.000 0.436 72 I N 1.672 122.260 120.570 0.030 0.000 2.503 72 I HA 0.604 4.784 4.170 0.017 0.000 0.282 72 I C 0.385 176.522 176.117 0.033 0.000 1.059 72 I CA -0.159 61.160 61.300 0.030 0.000 1.081 72 I CB 1.779 39.796 38.000 0.028 0.000 1.210 72 I HN 0.905 nan 8.210 nan 0.000 0.450 73 G N 3.329 112.152 108.800 0.038 0.000 2.578 73 G HA2 0.376 4.346 3.960 0.017 0.000 0.302 73 G HA3 0.376 4.346 3.960 0.017 0.000 0.302 73 G C -1.149 173.785 174.900 0.055 0.000 1.243 73 G CA -0.383 44.742 45.100 0.042 0.000 0.843 73 G HN 0.255 nan 8.290 nan 0.000 0.486 74 T N 0.565 115.153 114.554 0.056 0.000 2.814 74 T HA 0.496 4.856 4.350 0.017 0.000 0.297 74 T C -0.276 174.468 174.700 0.075 0.000 0.956 74 T CA 0.101 62.245 62.100 0.073 0.000 1.123 74 T CB 1.192 70.098 68.868 0.063 0.000 0.902 74 T HN 0.468 nan 8.240 nan 0.000 0.528 75 V N 5.262 125.240 119.914 0.106 0.000 2.588 75 V HA 0.445 4.575 4.120 0.017 0.000 0.304 75 V C -0.231 175.945 176.094 0.137 0.000 1.042 75 V CA -0.896 61.457 62.300 0.090 0.000 0.877 75 V CB 1.705 33.559 31.823 0.053 0.000 0.996 75 V HN 0.722 nan 8.190 nan 0.000 0.425 76 L N 5.001 126.279 121.223 0.091 0.000 2.309 76 L HA 0.690 5.040 4.340 0.017 0.000 0.282 76 L C -0.640 176.266 176.870 0.060 0.000 1.036 76 L CA -0.815 54.083 54.840 0.095 0.000 0.806 76 L CB 1.875 43.970 42.059 0.061 0.000 1.220 76 L HN 0.326 nan 8.230 nan 0.000 0.429 77 V N 1.974 121.926 119.914 0.063 0.000 2.448 77 V HA 0.933 5.063 4.120 0.017 0.000 0.295 77 V C 0.365 176.433 176.094 -0.044 0.000 1.025 77 V CA -0.220 62.074 62.300 -0.009 0.000 0.859 77 V CB 1.340 33.142 31.823 -0.035 0.000 0.988 77 V HN 1.005 nan 8.190 nan 0.000 0.431 78 G N 4.894 113.667 108.800 -0.044 0.000 2.430 78 G HA2 0.454 4.424 3.960 0.017 0.000 0.300 78 G HA3 0.454 4.424 3.960 0.017 0.000 0.300 78 G C -3.153 171.728 174.900 -0.032 0.000 1.330 78 G CA -0.586 44.487 45.100 -0.044 0.000 0.813 78 G HN 0.416 nan 8.290 nan 0.000 0.487 79 P HA 0.191 nan 4.420 nan 0.000 0.235 79 P C -0.012 177.279 177.300 -0.014 0.000 1.765 79 P CA 0.437 63.526 63.100 -0.017 0.000 1.034 79 P CB -0.011 31.683 31.700 -0.011 0.000 1.984 80 T N 1.848 116.392 114.554 -0.018 0.000 2.875 80 T HA 0.360 4.720 4.350 0.017 0.000 0.284 80 T C -1.428 173.261 174.700 -0.018 0.000 0.995 80 T CA -2.114 59.976 62.100 -0.017 0.000 1.060 80 T CB 0.889 69.747 68.868 -0.017 0.000 0.967 80 T HN -0.046 nan 8.240 nan 0.000 0.476 81 P HA 0.009 nan 4.420 nan 0.000 0.216 81 P C -0.034 177.256 177.300 -0.017 0.000 1.150 81 P CA 0.812 63.901 63.100 -0.017 0.000 0.837 81 P CB 0.038 31.727 31.700 -0.019 0.000 0.786 82 V N -5.636 114.268 119.914 -0.018 0.000 3.147 82 V HA 0.504 4.634 4.120 0.017 0.000 0.306 82 V C -1.057 175.026 176.094 -0.017 0.000 1.209 82 V CA -1.417 60.873 62.300 -0.016 0.000 1.023 82 V CB 1.899 33.713 31.823 -0.015 0.000 1.059 82 V HN -0.259 nan 8.190 nan 0.000 0.435 83 N N 3.007 121.697 118.700 -0.017 0.000 2.497 83 N HA 0.504 5.254 4.740 0.017 0.000 0.268 83 N C -0.334 175.167 175.510 -0.014 0.000 1.171 83 N CA 0.193 53.233 53.050 -0.017 0.000 0.948 83 N CB 1.003 39.480 38.487 -0.017 0.000 1.069 83 N HN 0.966 nan 8.380 nan 0.000 0.460 84 I N -1.037 119.525 120.570 -0.013 0.000 2.498 84 I HA 0.479 4.659 4.170 0.017 0.000 0.290 84 I C -0.810 175.302 176.117 -0.009 0.000 1.032 84 I CA -0.946 60.347 61.300 -0.012 0.000 1.073 84 I CB 1.712 39.703 38.000 -0.014 0.000 1.251 84 I HN 0.067 nan 8.210 nan 0.000 0.426 85 I N 5.534 126.098 120.570 -0.009 0.000 2.291 85 I HA 0.407 4.587 4.170 0.017 0.000 0.290 85 I C 1.012 177.124 176.117 -0.008 0.000 1.050 85 I CA 0.132 61.428 61.300 -0.007 0.000 1.245 85 I CB 0.530 38.524 38.000 -0.009 0.000 1.405 85 I HN 0.882 nan 8.210 nan 0.000 0.478 86 G N 5.691 114.490 108.800 -0.003 0.000 2.557 86 G HA2 0.316 4.286 3.960 0.017 0.000 0.292 86 G HA3 0.316 4.286 3.960 0.017 0.000 0.292 86 G C 0.951 175.850 174.900 -0.002 0.000 1.237 86 G CA -0.520 44.578 45.100 -0.002 0.000 0.978 86 G HN 0.590 nan 8.290 nan 0.000 0.498 87 R N 0.168 120.668 120.500 -0.001 0.000 2.170 87 R HA -0.159 4.191 4.340 0.017 0.000 0.242 87 R C 2.401 178.702 176.300 0.003 0.000 1.145 87 R CA 1.503 57.603 56.100 -0.001 0.000 0.984 87 R CB -0.198 30.103 30.300 0.001 0.000 0.869 87 R HN 0.731 nan 8.270 nan 0.000 0.455 88 N N 1.254 119.959 118.700 0.008 0.000 2.205 88 N HA -0.196 4.554 4.740 0.017 0.000 0.186 88 N C 1.523 177.040 175.510 0.011 0.000 1.015 88 N CA 1.495 54.552 53.050 0.013 0.000 0.862 88 N CB -0.222 38.276 38.487 0.019 0.000 0.986 88 N HN 0.311 nan 8.380 nan 0.000 0.429 89 L N -0.192 121.036 121.223 0.008 0.000 2.515 89 L HA 0.226 4.576 4.340 0.017 0.000 0.223 89 L C 2.392 179.259 176.870 -0.005 0.000 1.079 89 L CA -0.015 54.828 54.840 0.006 0.000 0.857 89 L CB -0.097 41.967 42.059 0.009 0.000 1.050 89 L HN -0.001 nan 8.230 nan 0.000 0.476 90 L N 0.236 121.452 121.223 -0.012 0.000 2.131 90 L HA -0.167 4.183 4.340 0.017 0.000 0.210 90 L C 2.785 179.639 176.870 -0.026 0.000 1.092 90 L CA 1.889 56.714 54.840 -0.026 0.000 0.759 90 L CB -0.889 41.156 42.059 -0.023 0.000 0.903 90 L HN 0.437 nan 8.230 nan 0.000 0.435 91 T N -3.691 110.856 114.554 -0.012 0.000 2.867 91 T HA -0.185 4.175 4.350 0.017 0.000 0.268 91 T C 1.762 176.460 174.700 -0.005 0.000 1.057 91 T CA 0.747 62.843 62.100 -0.008 0.000 1.136 91 T CB -0.214 68.653 68.868 -0.000 0.000 0.874 91 T HN 0.356 nan 8.240 nan 0.000 0.466 92 Q N 0.982 120.783 119.800 0.001 0.000 2.167 92 Q HA 0.046 4.396 4.340 0.017 0.000 0.202 92 Q C 2.363 178.372 176.000 0.014 0.000 0.970 92 Q CA 1.452 57.263 55.803 0.012 0.000 0.855 92 Q CB -0.422 28.328 28.738 0.020 0.000 0.911 92 Q HN 0.844 nan 8.270 nan 0.000 0.438 93 I N -3.902 116.656 120.570 -0.019 0.000 3.793 93 I HA 0.335 4.515 4.170 0.017 0.000 0.315 93 I C 0.778 176.831 176.117 -0.107 0.000 1.275 93 I CA 0.479 61.736 61.300 -0.071 0.000 1.214 93 I CB -0.079 37.810 38.000 -0.185 0.000 1.018 93 I HN 0.117 nan 8.210 nan 0.000 0.439 94 G N 1.711 110.482 108.800 -0.050 0.000 2.225 94 G HA2 -0.299 3.671 3.960 0.017 0.000 0.264 94 G HA3 -0.299 3.671 3.960 0.017 0.000 0.264 94 G C 0.093 174.959 174.900 -0.055 0.000 1.060 94 G CA 0.120 45.197 45.100 -0.037 0.000 0.833 94 G HN 0.612 nan 8.290 nan 0.000 0.498 95 C N 1.637 120.899 119.300 -0.062 0.000 2.452 95 C HA 0.905 5.375 4.460 0.017 0.000 0.379 95 C C 1.040 176.012 174.990 -0.029 0.000 1.275 95 C CA 0.719 59.703 59.018 -0.056 0.000 2.056 95 C CB 0.086 27.787 27.740 -0.065 0.000 2.506 95 C HN 1.142 nan 8.230 nan 0.000 0.560 96 T N 4.292 118.834 114.554 -0.020 0.000 2.883 96 T HA 0.606 4.966 4.350 0.017 0.000 0.296 96 T C -0.903 173.802 174.700 0.008 0.000 1.117 96 T CA -0.794 61.303 62.100 -0.005 0.000 1.006 96 T CB 0.978 69.842 68.868 -0.008 0.000 1.191 96 T HN 0.625 nan 8.240 nan 0.000 0.508 97 L N 1.769 123.010 121.223 0.029 0.000 2.322 97 L HA 0.589 4.939 4.340 0.017 0.000 0.279 97 L C -0.008 176.914 176.870 0.087 0.000 1.036 97 L CA -0.865 54.016 54.840 0.068 0.000 0.807 97 L CB 1.112 43.231 42.059 0.101 0.000 1.226 97 L HN 0.694 nan 8.230 nan 0.000 0.433 98 N N 3.374 122.149 118.700 0.124 0.000 2.287 98 N HA 0.658 5.408 4.740 0.017 0.000 0.289 98 N C -1.294 174.348 175.510 0.219 0.000 1.066 98 N CA -0.333 52.765 53.050 0.080 0.000 0.841 98 N CB 2.990 41.493 38.487 0.027 0.000 1.599 98 N HN 0.442 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.537 4.527 0.017 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574