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 3i1q_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.300 176.300 0.000 0.000 0.893 5 R CA 0.000 56.100 56.100 0.001 0.000 0.921 5 R CB 0.000 30.300 30.300 0.000 0.000 0.687 6 I N 2.624 123.194 120.570 0.000 0.000 2.371 6 I HA 0.495 4.665 4.170 0.000 0.000 0.282 6 I C -0.419 175.698 176.117 0.000 0.000 1.031 6 I CA -0.438 60.862 61.300 -0.000 0.000 1.180 6 I CB 1.576 39.575 38.000 -0.001 0.000 1.336 6 I HN 0.052 nan 8.210 nan 0.000 0.467 7 R N 7.115 127.616 120.500 0.000 0.000 2.360 7 R HA 0.662 5.002 4.340 0.000 0.000 0.318 7 R C -0.981 175.319 176.300 0.001 0.000 0.950 7 R CA -0.440 55.660 56.100 0.001 0.000 0.837 7 R CB 1.025 31.326 30.300 0.002 0.000 1.165 7 R HN 0.588 nan 8.270 nan 0.000 0.458 8 I N 3.334 123.904 120.570 0.000 0.000 2.664 8 I HA 0.428 4.598 4.170 0.000 0.000 0.308 8 I C 0.304 176.421 176.117 0.000 0.000 0.984 8 I CA -1.008 60.292 61.300 -0.001 0.000 1.213 8 I CB 1.704 39.703 38.000 -0.002 0.000 1.379 8 I HN 0.465 nan 8.210 nan 0.000 0.501 9 R N 4.432 124.931 120.500 -0.002 0.000 2.412 9 R HA 0.526 4.866 4.340 0.000 0.000 0.304 9 R C -1.637 174.660 176.300 -0.005 0.000 1.066 9 R CA -0.808 55.292 56.100 -0.001 0.000 0.923 9 R CB 1.355 31.655 30.300 -0.001 0.000 1.156 9 R HN 0.350 nan 8.270 nan 0.000 0.513 10 L N 3.739 124.961 121.223 -0.001 0.000 2.317 10 L HA 0.536 4.876 4.340 0.000 0.000 0.281 10 L C -0.175 176.694 176.870 -0.002 0.000 1.024 10 L CA -0.307 54.530 54.840 -0.006 0.000 0.810 10 L CB 1.372 43.431 42.059 -0.000 0.000 1.240 10 L HN 0.484 nan 8.230 nan 0.000 0.427 11 K N 1.922 122.306 120.400 -0.027 0.000 2.532 11 K HA 1.026 5.346 4.320 0.000 0.000 0.265 11 K C -1.344 175.188 176.600 -0.113 0.000 0.948 11 K CA -0.883 55.379 56.287 -0.042 0.000 0.842 11 K CB 2.628 35.096 32.500 -0.054 0.000 1.392 11 K HN 0.649 nan 8.250 nan 0.000 0.436 12 A N 1.085 123.821 122.820 -0.140 0.000 2.552 12 A HA 0.574 4.894 4.320 0.000 0.000 0.308 12 A C -1.164 176.264 177.584 -0.260 0.000 1.114 12 A CA -0.996 50.865 52.037 -0.293 0.000 0.610 12 A CB -0.042 18.893 19.000 -0.110 0.000 1.402 12 A HN 0.694 nan 8.150 nan 0.000 0.563 13 F N -0.110 119.845 119.950 0.008 0.000 2.720 13 F HA 0.201 4.728 4.527 0.000 0.000 0.301 13 F C -0.156 175.791 175.800 0.246 0.000 1.103 13 F CA -0.311 57.681 58.000 -0.013 0.000 1.291 13 F CB 0.696 39.698 39.000 0.004 0.000 1.086 13 F HN 0.319 nan 8.300 nan 0.000 0.592 14 D N 0.522 121.152 120.400 0.383 0.000 2.347 14 D HA 0.043 4.683 4.640 0.000 0.000 0.235 14 D C 1.233 177.703 176.300 0.283 0.000 1.149 14 D CA -0.004 54.190 54.000 0.323 0.000 0.850 14 D CB 0.443 41.333 40.800 0.150 0.000 1.061 14 D HN 0.244 nan 8.370 nan 0.000 0.487 15 H N 3.406 122.503 119.070 0.046 0.000 2.403 15 H HA -0.066 4.490 4.556 0.000 0.000 0.298 15 H C 0.825 176.082 175.328 -0.119 0.000 1.059 15 H CA 0.722 56.574 56.048 -0.327 0.000 1.363 15 H CB 0.153 29.569 29.762 -0.576 0.000 1.410 15 H HN 0.356 nan 8.280 nan 0.000 0.528 16 R N 0.605 120.474 120.500 -1.052 0.000 2.788 16 R HA 0.291 4.631 4.340 0.000 0.000 0.264 16 R C 0.939 177.075 176.300 -0.272 0.000 1.267 16 R CA 0.129 55.799 56.100 -0.717 0.000 1.213 16 R CB -0.163 29.706 30.300 -0.717 0.000 1.256 16 R HN 0.447 nan 8.270 nan 0.000 0.556 17 L N -1.274 119.851 121.223 -0.163 0.000 3.195 17 L HA 0.303 4.643 4.340 0.000 0.000 0.290 17 L C 1.434 178.281 176.870 -0.037 0.000 1.092 17 L CA -0.051 54.749 54.840 -0.067 0.000 1.094 17 L CB 0.217 42.263 42.059 -0.021 0.000 1.743 17 L HN 0.255 nan 8.230 nan 0.000 0.579 18 I N 1.092 121.650 120.570 -0.020 0.000 2.333 18 I HA -0.172 3.998 4.170 0.000 0.000 0.246 18 I C 1.681 177.793 176.117 -0.009 0.000 1.106 18 I CA 1.781 63.087 61.300 0.009 0.000 1.411 18 I CB 0.081 38.125 38.000 0.074 0.000 1.082 18 I HN 0.489 nan 8.210 nan 0.000 0.420 19 D N -0.390 119.991 120.400 -0.032 0.000 2.317 19 D HA -0.182 4.458 4.640 0.000 0.000 0.211 19 D C 1.802 178.083 176.300 -0.032 0.000 0.966 19 D CA 0.671 54.654 54.000 -0.028 0.000 0.876 19 D CB -0.335 40.445 40.800 -0.033 0.000 0.927 19 D HN 0.359 nan 8.370 nan 0.000 0.519 20 Q N 0.637 120.411 119.800 -0.044 0.000 2.123 20 Q HA 0.155 4.495 4.340 0.000 0.000 0.196 20 Q C 2.198 178.183 176.000 -0.024 0.000 0.958 20 Q CA 1.313 57.094 55.803 -0.036 0.000 0.841 20 Q CB -0.495 28.216 28.738 -0.046 0.000 0.915 20 Q HN 0.448 nan 8.270 nan 0.000 0.455 21 A N 0.301 123.108 122.820 -0.022 0.000 2.259 21 A HA -0.073 4.247 4.320 0.000 0.000 0.212 21 A C 1.820 179.397 177.584 -0.011 0.000 1.178 21 A CA 1.450 53.478 52.037 -0.015 0.000 0.734 21 A CB -0.235 18.757 19.000 -0.014 0.000 0.774 21 A HN 0.286 nan 8.150 nan 0.000 0.481 22 T N -1.382 113.166 114.554 -0.011 0.000 3.038 22 T HA 0.282 4.632 4.350 0.000 0.000 0.244 22 T C 2.215 176.910 174.700 -0.008 0.000 1.016 22 T CA 0.612 62.707 62.100 -0.007 0.000 1.098 22 T CB -0.048 68.819 68.868 -0.003 0.000 0.954 22 T HN 0.501 nan 8.240 nan 0.000 0.469 23 A N 1.974 124.787 122.820 -0.012 0.000 2.032 23 A HA -0.179 4.141 4.320 0.000 0.000 0.221 23 A C 2.041 179.619 177.584 -0.009 0.000 1.165 23 A CA 1.709 53.739 52.037 -0.011 0.000 0.645 23 A CB -0.461 18.530 19.000 -0.015 0.000 0.807 23 A HN 0.602 nan 8.150 nan 0.000 0.453 24 E N -0.258 119.936 120.200 -0.010 0.000 2.028 24 E HA -0.107 4.243 4.350 0.000 0.000 0.191 24 E C 1.848 178.444 176.600 -0.007 0.000 0.988 24 E CA 1.167 57.562 56.400 -0.009 0.000 0.799 24 E CB -0.332 29.363 29.700 -0.009 0.000 0.755 24 E HN 0.659 nan 8.360 nan 0.000 0.447 25 I N 1.343 121.909 120.570 -0.006 0.000 2.423 25 I HA -0.251 3.919 4.170 0.000 0.000 0.254 25 I C 2.258 178.373 176.117 -0.004 0.000 1.151 25 I CA 0.706 62.003 61.300 -0.005 0.000 1.421 25 I CB -0.165 37.832 38.000 -0.005 0.000 1.079 25 I HN 0.007 nan 8.210 nan 0.000 0.431 26 V N 0.499 120.410 119.914 -0.004 0.000 2.323 26 V HA -0.266 3.854 4.120 0.000 0.000 0.244 26 V C 2.437 178.529 176.094 -0.003 0.000 1.041 26 V CA 2.071 64.369 62.300 -0.003 0.000 1.025 26 V CB -0.550 31.271 31.823 -0.004 0.000 0.656 26 V HN 0.466 nan 8.190 nan 0.000 0.451 27 E N 0.239 120.436 120.200 -0.004 0.000 2.107 27 E HA -0.165 4.184 4.350 0.000 0.000 0.191 27 E C 1.733 178.331 176.600 -0.004 0.000 0.982 27 E CA 1.422 57.820 56.400 -0.004 0.000 0.809 27 E CB -0.041 29.657 29.700 -0.005 0.000 0.756 27 E HN 0.594 nan 8.360 nan 0.000 0.459 28 T N 0.126 114.677 114.554 -0.004 0.000 3.400 28 T HA 0.169 4.519 4.350 0.000 0.000 0.254 28 T C 0.625 175.323 174.700 -0.003 0.000 1.153 28 T CA 0.463 62.561 62.100 -0.004 0.000 1.012 28 T CB 0.297 69.162 68.868 -0.004 0.000 0.994 28 T HN 0.264 nan 8.240 nan 0.000 0.555 29 A N 2.281 125.099 122.820 -0.003 0.000 1.876 29 A HA 0.256 4.576 4.320 0.000 0.000 0.193 29 A C 1.408 178.991 177.584 -0.002 0.000 1.883 29 A CA -0.316 51.719 52.037 -0.002 0.000 1.052 29 A CB 0.005 19.004 19.000 -0.002 0.000 1.049 29 A HN 0.435 nan 8.150 nan 0.000 0.615 30 K N 0.358 120.757 120.400 -0.002 0.000 2.914 30 K HA 0.110 4.430 4.320 0.000 0.000 0.246 30 K C 0.999 177.598 176.600 -0.002 0.000 0.949 30 K CA 0.794 57.080 56.287 -0.001 0.000 1.136 30 K CB 0.001 32.500 32.500 -0.001 0.000 0.976 30 K HN 0.445 nan 8.250 nan 0.000 0.473 31 R N -0.496 120.003 120.500 -0.002 0.000 2.756 31 R HA -0.025 4.314 4.340 0.000 0.000 0.170 31 R C 1.706 178.005 176.300 -0.002 0.000 0.800 31 R CA 0.828 56.927 56.100 -0.002 0.000 1.052 31 R CB -0.014 30.284 30.300 -0.002 0.000 1.437 31 R HN 0.238 nan 8.270 nan 0.000 0.607 32 T N -0.667 113.886 114.554 -0.002 0.000 3.033 32 T HA 0.262 4.612 4.350 0.000 0.000 0.248 32 T C 0.999 175.698 174.700 -0.002 0.000 1.040 32 T CA 0.869 62.968 62.100 -0.002 0.000 1.133 32 T CB 0.112 68.979 68.868 -0.002 0.000 0.895 32 T HN 0.360 nan 8.240 nan 0.000 0.465 33 G N 1.054 109.853 108.800 -0.002 0.000 3.137 33 G HA2 0.660 4.620 3.960 0.000 0.000 0.163 33 G HA3 0.660 4.620 3.960 0.000 0.000 0.163 33 G C -0.317 174.582 174.900 -0.001 0.000 1.602 33 G CA 0.019 45.118 45.100 -0.001 0.000 1.067 33 G HN 0.861 nan 8.290 nan 0.000 0.568 34 A N -3.407 119.412 122.820 -0.001 0.000 2.597 34 A HA 0.635 4.955 4.320 0.000 0.000 0.292 34 A C -0.059 177.525 177.584 -0.000 0.000 1.057 34 A CA 0.799 52.836 52.037 -0.001 0.000 0.674 34 A CB 1.029 20.028 19.000 -0.000 0.000 1.278 34 A HN 1.161 nan 8.150 nan 0.000 0.416 35 Q N -0.950 118.850 119.800 -0.000 0.000 1.576 35 Q HA -0.212 4.128 4.340 0.000 0.000 0.279 35 Q C -0.044 175.956 176.000 0.000 0.000 1.629 35 Q CA 2.853 58.656 55.803 0.000 0.000 0.937 35 Q CB -1.594 27.144 28.738 0.000 0.000 2.279 35 Q HN 2.426 nan 8.270 nan 0.000 0.513 36 V N 0.657 120.571 119.914 0.000 0.000 4.394 36 V HA -0.225 3.895 4.120 0.000 0.000 0.413 36 V C 0.212 176.306 176.094 0.001 0.000 0.674 36 V CA 1.152 63.452 62.300 0.000 0.000 1.706 36 V CB -0.771 31.052 31.823 -0.000 0.000 2.080 36 V HN 0.505 nan 8.190 nan 0.000 0.482 37 R N 3.015 123.515 120.500 0.002 0.000 3.457 37 R HA 0.285 4.625 4.340 0.000 0.000 0.218 37 R C 1.367 177.669 176.300 0.003 0.000 1.833 37 R CA 0.917 57.019 56.100 0.002 0.000 1.554 37 R CB -0.493 29.809 30.300 0.003 0.000 1.143 37 R HN 1.553 nan 8.270 nan 0.000 0.557 38 G N 1.970 110.771 108.800 0.002 0.000 2.907 38 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 38 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 38 G C -2.634 172.268 174.900 0.004 0.000 1.448 38 G CA -0.950 44.151 45.100 0.002 0.000 0.911 38 G HN 0.163 nan 8.290 nan 0.000 0.553 39 P HA 0.442 nan 4.420 nan 0.000 0.286 39 P C 0.016 177.322 177.300 0.009 0.000 1.321 39 P CA -0.279 62.825 63.100 0.006 0.000 0.790 39 P CB 0.484 32.187 31.700 0.005 0.000 0.897 40 I N 6.955 127.531 120.570 0.011 0.000 2.312 40 I HA 0.174 4.344 4.170 0.000 0.000 0.291 40 I C -0.935 175.194 176.117 0.020 0.000 1.031 40 I CA -2.217 59.092 61.300 0.014 0.000 1.293 40 I CB 1.555 39.562 38.000 0.012 0.000 1.403 40 I HN 0.227 nan 8.210 nan 0.000 0.484 41 P HA -0.128 nan 4.420 nan 0.000 0.210 41 P C 0.288 177.612 177.300 0.040 0.000 1.189 41 P CA 0.820 63.940 63.100 0.032 0.000 0.920 41 P CB 0.527 32.244 31.700 0.028 0.000 0.782 42 L N -2.662 118.582 121.223 0.034 0.000 0.586 42 L HA -0.072 4.268 4.340 0.000 0.000 0.356 42 L C -2.280 174.617 176.870 0.046 0.000 1.005 42 L CA -0.915 53.947 54.840 0.035 0.000 1.223 42 L CB -1.670 40.410 42.059 0.034 0.000 0.023 42 L HN 0.146 nan 8.230 nan 0.000 0.092 43 P HA 0.071 nan 4.420 nan 0.000 0.266 43 P C -0.393 176.942 177.300 0.059 0.000 1.195 43 P CA 0.074 63.199 63.100 0.042 0.000 0.768 43 P CB 0.361 32.078 31.700 0.029 0.000 0.838 44 T N 3.762 118.360 114.554 0.074 0.000 2.889 44 T HA 0.250 4.600 4.350 0.000 0.000 0.291 44 T C 0.578 175.310 174.700 0.054 0.000 0.995 44 T CA -0.571 61.587 62.100 0.097 0.000 1.092 44 T CB 0.514 69.481 68.868 0.164 0.000 0.954 44 T HN 0.190 nan 8.240 nan 0.000 0.506 45 R N 3.382 123.907 120.500 0.041 0.000 2.287 45 R HA 0.195 4.535 4.340 0.000 0.000 0.327 45 R C -0.025 176.280 176.300 0.009 0.000 1.109 45 R CA -0.376 55.737 56.100 0.022 0.000 1.013 45 R CB 0.412 30.730 30.300 0.030 0.000 1.126 45 R HN 0.686 nan 8.270 nan 0.000 0.503 46 K N 2.106 122.500 120.400 -0.010 0.000 2.293 46 K HA 0.368 4.688 4.320 0.000 0.000 0.267 46 K C -0.537 176.004 176.600 -0.097 0.000 1.010 46 K CA -0.547 55.718 56.287 -0.037 0.000 0.875 46 K CB 1.974 34.462 32.500 -0.020 0.000 1.106 46 K HN 0.261 nan 8.250 nan 0.000 0.450 47 E N 3.487 123.594 120.200 -0.154 0.000 2.134 47 E HA 0.225 4.575 4.350 0.000 0.000 0.278 47 E C -0.787 175.402 176.600 -0.684 0.000 0.959 47 E CA -0.968 55.224 56.400 -0.346 0.000 0.783 47 E CB 1.387 30.911 29.700 -0.292 0.000 1.095 47 E HN 0.295 nan 8.360 nan 0.000 0.399 48 R N 1.843 121.977 120.500 -0.611 0.000 2.459 48 R HA 0.443 4.782 4.340 0.000 0.000 0.281 48 R C -0.947 174.832 176.300 -0.868 0.000 1.050 48 R CA 0.022 55.791 56.100 -0.551 0.000 1.055 48 R CB 0.487 30.641 30.300 -0.243 0.000 1.045 48 R HN 0.362 nan 8.270 nan 0.000 0.495 49 F N -0.389 119.571 119.950 0.018 0.000 2.569 49 F HA 0.435 4.962 4.527 -0.000 0.000 0.312 49 F C -0.234 175.560 175.800 -0.011 0.000 1.109 49 F CA -0.991 57.027 58.000 0.029 0.000 0.919 49 F CB 2.221 41.271 39.000 0.084 0.000 1.211 49 F HN 0.370 nan 8.300 nan 0.000 0.446 50 T N 0.162 114.790 114.554 0.123 0.000 2.906 50 T HA 0.690 5.040 4.350 0.000 0.000 0.302 50 T C -0.959 173.750 174.700 0.015 0.000 1.002 50 T CA -0.772 61.333 62.100 0.007 0.000 0.988 50 T CB 0.820 69.671 68.868 -0.029 0.000 0.972 50 T HN 0.731 nan 8.240 nan 0.000 0.447 51 V N 1.572 121.474 119.914 -0.020 0.000 2.656 51 V HA 0.704 4.824 4.120 0.000 0.000 0.307 51 V C 0.059 176.142 176.094 -0.019 0.000 1.051 51 V CA -1.535 60.773 62.300 0.013 0.000 0.893 51 V CB 1.198 33.068 31.823 0.079 0.000 0.999 51 V HN 0.937 nan 8.190 nan 0.000 0.426 52 L N 3.198 124.416 121.223 -0.007 0.000 2.536 52 L HA 0.086 4.426 4.340 0.000 0.000 0.294 52 L C 1.329 178.197 176.870 -0.002 0.000 1.257 52 L CA 0.710 55.542 54.840 -0.013 0.000 0.850 52 L CB 0.187 42.240 42.059 -0.011 0.000 1.105 52 L HN 0.769 nan 8.230 nan 0.000 0.517 53 I N -0.234 120.332 120.570 -0.006 0.000 3.939 53 I HA 0.024 4.194 4.170 0.000 0.000 0.313 53 I C 1.074 177.203 176.117 0.020 0.000 1.274 53 I CA 0.283 61.588 61.300 0.008 0.000 1.301 53 I CB 0.631 38.627 38.000 -0.006 0.000 1.105 53 I HN 0.671 nan 8.210 nan 0.000 0.427 54 S N 0.837 116.546 115.700 0.015 0.000 2.565 54 S HA 0.378 4.848 4.470 0.000 0.000 0.290 54 S C -1.158 173.462 174.600 0.033 0.000 1.150 54 S CA -1.354 56.861 58.200 0.026 0.000 1.058 54 S CB 1.110 64.325 63.200 0.026 0.000 1.032 54 S HN 0.064 nan 8.310 nan 0.000 0.510 55 P HA -0.045 nan 4.420 nan 0.000 0.216 55 P C -0.164 177.198 177.300 0.103 0.000 1.153 55 P CA 1.268 64.409 63.100 0.068 0.000 0.848 55 P CB -0.117 31.627 31.700 0.073 0.000 0.787 56 H N -0.884 118.189 119.070 0.005 0.000 2.658 56 H HA 0.471 5.027 4.556 -0.000 0.000 0.337 56 H C -0.344 174.985 175.328 0.002 0.000 1.009 56 H CA -0.611 55.439 56.048 0.003 0.000 1.231 56 H CB 1.019 30.783 29.762 0.003 0.000 1.508 56 H HN -0.137 nan 8.280 nan 0.000 0.517 57 V N 4.371 124.131 119.914 -0.256 0.000 3.801 57 V HA -0.339 3.781 4.120 0.000 0.000 0.541 57 V C -0.574 175.493 176.094 -0.046 0.000 0.682 57 V CA 1.053 63.265 62.300 -0.147 0.000 2.105 57 V CB -0.090 31.696 31.823 -0.062 0.000 2.499 57 V HN 1.276 nan 8.190 nan 0.000 0.520 58 N N -0.287 118.393 118.700 -0.034 0.000 2.917 58 N HA -0.144 4.596 4.740 0.000 0.000 0.252 58 N C 0.420 175.915 175.510 -0.026 0.000 1.097 58 N CA 1.131 54.170 53.050 -0.018 0.000 0.669 58 N CB -0.720 37.765 38.487 -0.003 0.000 0.957 58 N HN 0.979 nan 8.380 nan 0.000 0.566 59 K N -1.101 119.280 120.400 -0.032 0.000 2.362 59 K HA 0.011 4.331 4.320 0.000 0.000 0.200 59 K C 0.908 177.493 176.600 -0.025 0.000 1.046 59 K CA 1.413 57.681 56.287 -0.031 0.000 0.952 59 K CB 0.128 32.609 32.500 -0.033 0.000 0.753 59 K HN 0.148 nan 8.250 nan 0.000 0.466 60 D N 0.780 121.167 120.400 -0.022 0.000 2.269 60 D HA 0.046 4.686 4.640 0.000 0.000 0.208 60 D C 1.598 177.885 176.300 -0.022 0.000 0.963 60 D CA 1.055 55.043 54.000 -0.020 0.000 0.864 60 D CB 0.041 40.832 40.800 -0.016 0.000 0.936 60 D HN 0.384 nan 8.370 nan 0.000 0.505 61 A N 0.534 123.341 122.820 -0.021 0.000 1.822 61 A HA 0.008 4.328 4.320 0.000 0.000 0.214 61 A C 0.896 178.459 177.584 -0.034 0.000 1.245 61 A CA 0.921 52.944 52.037 -0.022 0.000 0.608 61 A CB -0.290 18.701 19.000 -0.015 0.000 0.896 61 A HN 0.178 nan 8.150 nan 0.000 0.457 62 R N -2.240 118.237 120.500 -0.038 0.000 3.645 62 R HA -0.129 4.211 4.340 0.000 0.000 0.571 62 R C -1.284 174.958 176.300 -0.097 0.000 0.241 62 R CA 1.079 57.144 56.100 -0.058 0.000 1.765 62 R CB -0.695 29.572 30.300 -0.054 0.000 0.977 62 R HN 0.723 nan 8.270 nan 0.000 0.578 63 D N -0.095 120.208 120.400 -0.162 0.000 2.655 63 D HA 0.241 4.881 4.640 0.000 0.000 0.229 63 D C -1.495 174.575 176.300 -0.384 0.000 1.229 63 D CA -0.460 53.359 54.000 -0.302 0.000 0.807 63 D CB 1.574 42.112 40.800 -0.436 0.000 1.514 63 D HN 0.356 nan 8.370 nan 0.000 0.444 64 Q N 2.567 122.128 119.800 -0.399 0.000 2.771 64 Q HA 0.274 4.614 4.340 0.000 0.000 0.247 64 Q C -0.684 175.203 176.000 -0.188 0.000 0.986 64 Q CA -0.580 55.073 55.803 -0.250 0.000 0.713 64 Q CB 1.225 29.892 28.738 -0.118 0.000 1.241 64 Q HN 0.393 nan 8.270 nan 0.000 0.488 65 Y N 1.131 121.493 120.300 0.104 0.000 2.260 65 Y HA 0.242 4.792 4.550 -0.000 0.000 0.339 65 Y C 0.948 176.967 175.900 0.198 0.000 1.317 65 Y CA -0.384 57.791 58.100 0.125 0.000 1.514 65 Y CB 0.788 39.310 38.460 0.103 0.000 1.382 65 Y HN 0.509 nan 8.280 nan 0.000 0.581 66 E N -0.305 120.106 120.200 0.352 0.000 2.445 66 E HA 0.654 5.004 4.350 0.000 0.000 0.279 66 E C -2.004 174.702 176.600 0.176 0.000 1.018 66 E CA -0.852 55.684 56.400 0.226 0.000 0.816 66 E CB 1.860 31.605 29.700 0.076 0.000 1.356 66 E HN 0.566 nan 8.360 nan 0.000 0.462 67 I N 1.700 122.325 120.570 0.091 0.000 2.540 67 I HA 0.319 4.489 4.170 0.000 0.000 0.280 67 I C -0.568 175.479 176.117 -0.115 0.000 1.083 67 I CA -0.669 60.575 61.300 -0.093 0.000 1.080 67 I CB 1.615 39.526 38.000 -0.149 0.000 1.205 67 I HN 0.402 nan 8.210 nan 0.000 0.459 68 R N 3.637 124.087 120.500 -0.083 0.000 2.316 68 R HA 0.359 4.699 4.340 0.000 0.000 0.314 68 R C -0.461 175.731 176.300 -0.180 0.000 1.069 68 R CA 0.070 56.138 56.100 -0.053 0.000 0.959 68 R CB 0.823 31.191 30.300 0.113 0.000 0.987 68 R HN 0.403 nan 8.270 nan 0.000 0.446 69 T N 4.584 119.064 114.554 -0.125 0.000 2.963 69 T HA 0.211 4.561 4.350 0.000 0.000 0.343 69 T C -0.358 174.240 174.700 -0.169 0.000 1.146 69 T CA -0.849 61.205 62.100 -0.076 0.000 1.016 69 T CB 0.164 69.126 68.868 0.156 0.000 1.046 69 T HN 0.442 nan 8.240 nan 0.000 0.496 70 H N 2.334 121.487 119.070 0.138 0.000 2.551 70 H HA 0.438 4.994 4.556 -0.000 0.000 0.358 70 H C -0.270 175.090 175.328 0.053 0.000 1.151 70 H CA -0.862 55.239 56.048 0.089 0.000 1.374 70 H CB 1.039 30.862 29.762 0.101 0.000 1.473 70 H HN 0.236 nan 8.280 nan 0.000 0.574 71 L N 1.822 123.138 121.223 0.155 0.000 2.319 71 L HA 0.467 4.807 4.340 0.000 0.000 0.267 71 L C 0.255 177.169 176.870 0.073 0.000 1.011 71 L CA -0.682 54.208 54.840 0.084 0.000 0.818 71 L CB 1.747 43.840 42.059 0.057 0.000 1.316 71 L HN 0.603 nan 8.230 nan 0.000 0.432 72 R N 1.713 122.240 120.500 0.045 0.000 2.799 72 R HA 0.457 4.797 4.340 0.000 0.000 0.270 72 R C -0.077 176.236 176.300 0.020 0.000 1.010 72 R CA -0.657 55.462 56.100 0.032 0.000 0.916 72 R CB 2.173 32.490 30.300 0.028 0.000 1.228 72 R HN 0.454 nan 8.270 nan 0.000 0.469 73 L N 0.729 121.961 121.223 0.016 0.000 2.758 73 L HA 0.127 4.467 4.340 0.000 0.000 0.234 73 L C 0.838 177.712 176.870 0.007 0.000 1.049 73 L CA 0.791 55.638 54.840 0.011 0.000 0.908 73 L CB -0.039 42.027 42.059 0.012 0.000 1.362 73 L HN 0.527 nan 8.230 nan 0.000 0.499 74 V N 0.426 120.344 119.914 0.006 0.000 0.682 74 V HA -0.397 3.723 4.120 0.000 0.000 0.092 74 V C 0.701 176.797 176.094 0.003 0.000 0.919 74 V CA 1.859 64.161 62.300 0.004 0.000 3.126 74 V CB -1.250 30.574 31.823 0.002 0.000 0.271 74 V HN 0.641 nan 8.190 nan 0.000 0.224 75 D N -0.166 120.235 120.400 0.003 0.000 2.838 75 D HA -0.110 4.530 4.640 0.000 0.000 0.237 75 D C -0.371 175.930 176.300 0.002 0.000 1.059 75 D CA 0.928 54.929 54.000 0.002 0.000 0.763 75 D CB -1.233 39.569 40.800 0.003 0.000 1.070 75 D HN 0.897 nan 8.370 nan 0.000 0.437 76 I N -1.185 119.386 120.570 0.001 0.000 2.754 76 I HA 0.153 4.323 4.170 0.000 0.000 0.285 76 I C 1.785 177.903 176.117 0.000 0.000 1.166 76 I CA -0.574 60.726 61.300 0.000 0.000 1.417 76 I CB 0.837 38.837 38.000 -0.000 0.000 1.382 76 I HN -0.040 nan 8.210 nan 0.000 0.588 77 V N 1.438 121.352 119.914 0.000 0.000 3.562 77 V HA 0.138 4.258 4.120 0.000 0.000 0.270 77 V C 0.421 176.515 176.094 0.000 0.000 1.418 77 V CA 0.206 62.507 62.300 0.000 0.000 1.033 77 V CB -0.046 31.778 31.823 0.001 0.000 0.820 77 V HN 0.753 nan 8.190 nan 0.000 0.441 78 E N 2.992 123.192 120.200 -0.000 0.000 2.400 78 E HA 0.302 4.652 4.350 0.000 0.000 0.232 78 E C -2.647 173.953 176.600 -0.000 0.000 0.988 78 E CA -2.845 53.555 56.400 -0.000 0.000 0.823 78 E CB 0.766 30.466 29.700 -0.000 0.000 1.246 78 E HN 0.237 nan 8.360 nan 0.000 0.441 79 P HA -0.013 nan 4.420 nan 0.000 0.257 79 P C -0.636 176.664 177.300 -0.001 0.000 1.227 79 P CA 0.178 63.278 63.100 -0.001 0.000 0.981 79 P CB 0.081 31.780 31.700 -0.001 0.000 1.044 80 T N 3.132 117.686 114.554 -0.001 0.000 2.875 80 T HA 0.128 4.478 4.350 0.000 0.000 0.284 80 T C 1.426 176.125 174.700 -0.001 0.000 0.995 80 T CA -0.527 61.572 62.100 -0.001 0.000 1.060 80 T CB 1.351 70.218 68.868 -0.001 0.000 0.967 80 T HN 0.262 nan 8.240 nan 0.000 0.476 81 E N 2.293 122.492 120.200 -0.001 0.000 2.152 81 E HA -0.082 4.268 4.350 0.000 0.000 0.192 81 E C 1.745 178.344 176.600 -0.002 0.000 0.983 81 E CA 1.016 57.416 56.400 -0.001 0.000 0.818 81 E CB -0.101 29.599 29.700 -0.001 0.000 0.758 81 E HN 0.680 nan 8.360 nan 0.000 0.467 82 K N 0.362 120.761 120.400 -0.002 0.000 2.057 82 K HA -0.027 4.293 4.320 0.000 0.000 0.206 82 K C 2.298 178.896 176.600 -0.002 0.000 1.050 82 K CA 1.512 57.798 56.287 -0.002 0.000 0.935 82 K CB -0.405 32.094 32.500 -0.002 0.000 0.715 82 K HN -0.048 nan 8.250 nan 0.000 0.439 83 T N 0.590 115.143 114.554 -0.002 0.000 2.942 83 T HA -0.034 4.316 4.350 0.000 0.000 0.265 83 T C 1.795 176.494 174.700 -0.002 0.000 1.062 83 T CA 0.593 62.692 62.100 -0.002 0.000 1.139 83 T CB -0.096 68.771 68.868 -0.002 0.000 0.883 83 T HN 0.100 nan 8.240 nan 0.000 0.468 84 V N 1.186 121.099 119.914 -0.002 0.000 2.594 84 V HA -0.099 4.021 4.120 0.000 0.000 0.253 84 V C 2.008 178.100 176.094 -0.003 0.000 1.069 84 V CA 2.312 64.611 62.300 -0.002 0.000 1.082 84 V CB -0.398 31.424 31.823 -0.002 0.000 0.680 84 V HN 0.445 nan 8.190 nan 0.000 0.469 85 D N -0.273 120.125 120.400 -0.003 0.000 2.249 85 D HA 0.055 4.695 4.640 0.000 0.000 0.205 85 D C 2.126 178.425 176.300 -0.003 0.000 0.962 85 D CA 1.107 55.106 54.000 -0.003 0.000 0.860 85 D CB -0.028 40.770 40.800 -0.002 0.000 0.955 85 D HN 0.498 nan 8.370 nan 0.000 0.505 86 A N 0.614 123.433 122.820 -0.003 0.000 1.978 86 A HA -0.119 4.201 4.320 0.000 0.000 0.220 86 A C 2.080 179.662 177.584 -0.004 0.000 1.170 86 A CA 0.844 52.879 52.037 -0.003 0.000 0.636 86 A CB -0.592 18.407 19.000 -0.003 0.000 0.810 86 A HN 0.389 nan 8.150 nan 0.000 0.448 87 L N -1.052 120.169 121.223 -0.004 0.000 2.162 87 L HA 0.105 4.445 4.340 0.000 0.000 0.205 87 L C 0.237 177.105 176.870 -0.005 0.000 1.086 87 L CA 0.906 55.744 54.840 -0.005 0.000 0.778 87 L CB -0.646 41.411 42.059 -0.004 0.000 0.928 87 L HN 0.243 nan 8.230 nan 0.000 0.446 88 M N 0.336 119.934 119.600 -0.004 0.000 2.228 88 M HA 0.064 4.544 4.480 0.000 0.000 0.351 88 M C 1.224 177.521 176.300 -0.004 0.000 1.233 88 M CA 0.586 55.883 55.300 -0.004 0.000 1.129 88 M CB 0.574 33.172 32.600 -0.004 0.000 1.604 88 M HN 0.242 nan 8.290 nan 0.000 0.457 89 R N 1.540 122.037 120.500 -0.005 0.000 3.471 89 R HA -0.192 4.148 4.340 0.000 0.000 0.317 89 R C -0.244 176.053 176.300 -0.005 0.000 0.656 89 R CA 1.730 57.827 56.100 -0.005 0.000 1.624 89 R CB -1.687 28.610 30.300 -0.004 0.000 1.657 89 R HN 0.713 nan 8.270 nan 0.000 0.468 90 L N 1.945 123.165 121.223 -0.005 0.000 3.064 90 L HA 0.278 4.618 4.340 0.000 0.000 0.233 90 L C 0.989 177.855 176.870 -0.006 0.000 1.333 90 L CA 0.085 54.922 54.840 -0.005 0.000 1.140 90 L CB 0.294 42.350 42.059 -0.005 0.000 1.519 90 L HN 0.303 nan 8.230 nan 0.000 0.493 91 D N 0.976 121.372 120.400 -0.007 0.000 2.202 91 D HA -0.054 4.586 4.640 0.000 0.000 0.214 91 D C 1.229 177.523 176.300 -0.009 0.000 0.967 91 D CA 0.371 54.365 54.000 -0.008 0.000 0.871 91 D CB -0.045 40.750 40.800 -0.009 0.000 1.020 91 D HN 0.241 nan 8.370 nan 0.000 0.474 92 L N -1.299 119.919 121.223 -0.009 0.000 7.157 92 L HA -0.235 4.105 4.340 0.000 0.000 0.086 92 L C 0.312 177.175 176.870 -0.011 0.000 1.328 92 L CA 1.067 55.902 54.840 -0.009 0.000 1.636 92 L CB -2.109 39.945 42.059 -0.008 0.000 2.707 92 L HN 0.865 nan 8.230 nan 0.000 1.092 93 A N -1.300 121.514 122.820 -0.011 0.000 1.616 93 A HA 0.460 4.780 4.320 0.000 0.000 0.208 93 A C 0.340 177.915 177.584 -0.016 0.000 1.293 93 A CA 0.689 52.718 52.037 -0.013 0.000 0.657 93 A CB -2.116 16.875 19.000 -0.014 0.000 1.154 93 A HN 2.549 nan 8.150 nan 0.000 0.202 94 A N 2.284 125.096 122.820 -0.013 0.000 2.301 94 A HA 0.853 5.173 4.320 0.000 0.000 0.298 94 A C 1.822 179.394 177.584 -0.020 0.000 1.185 94 A CA 0.723 52.751 52.037 -0.016 0.000 0.830 94 A CB 0.450 19.444 19.000 -0.010 0.000 1.112 94 A HN 2.946 nan 8.150 nan 0.000 0.508 95 G N 0.556 109.335 108.800 -0.034 0.000 2.144 95 G HA2 0.004 3.964 3.960 0.000 0.000 0.218 95 G HA3 0.004 3.964 3.960 0.000 0.000 0.218 95 G C 0.151 174.998 174.900 -0.089 0.000 0.988 95 G CA 0.275 45.341 45.100 -0.056 0.000 0.659 95 G HN 2.225 nan 8.290 nan 0.000 0.522 96 V N -1.130 118.744 119.914 -0.068 0.000 2.304 96 V HA 0.692 4.812 4.120 0.000 0.000 0.278 96 V C -0.255 175.800 176.094 -0.067 0.000 1.018 96 V CA -0.852 61.406 62.300 -0.070 0.000 0.814 96 V CB 1.521 33.321 31.823 -0.038 0.000 1.021 96 V HN 0.251 nan 8.190 nan 0.000 0.440 97 D N 4.695 125.042 120.400 -0.089 0.000 2.343 97 D HA 0.437 5.077 4.640 0.000 0.000 0.255 97 D C 0.104 176.376 176.300 -0.047 0.000 1.187 97 D CA 0.052 54.011 54.000 -0.068 0.000 0.875 97 D CB 1.637 42.387 40.800 -0.083 0.000 1.136 97 D HN 0.820 nan 8.370 nan 0.000 0.469 98 V N 1.447 121.341 119.914 -0.032 0.000 2.581 98 V HA 0.621 4.741 4.120 0.000 0.000 0.303 98 V C -0.621 175.462 176.094 -0.017 0.000 1.041 98 V CA -0.823 61.464 62.300 -0.022 0.000 0.907 98 V CB 1.720 33.533 31.823 -0.017 0.000 0.994 98 V HN 0.537 nan 8.190 nan 0.000 0.442 99 Q N 3.064 122.857 119.800 -0.012 0.000 2.786 99 Q HA 0.457 4.797 4.340 0.000 0.000 0.240 99 Q C 0.586 176.583 176.000 -0.006 0.000 0.928 99 Q CA -0.347 55.451 55.803 -0.009 0.000 0.721 99 Q CB 1.709 30.442 28.738 -0.009 0.000 1.318 99 Q HN 0.940 nan 8.270 nan 0.000 0.474 100 I N -2.533 118.034 120.570 -0.005 0.000 2.439 100 I HA -0.013 4.157 4.170 0.000 0.000 0.251 100 I C 0.864 176.980 176.117 -0.002 0.000 1.139 100 I CA 0.257 61.555 61.300 -0.004 0.000 1.438 100 I CB 0.047 38.045 38.000 -0.004 0.000 1.085 100 I HN 0.172 nan 8.210 nan 0.000 0.427 101 S N 1.886 117.585 115.700 -0.003 0.000 2.680 101 S HA 0.165 4.635 4.470 0.000 0.000 0.249 101 S C 0.493 175.093 174.600 -0.001 0.000 1.358 101 S CA -0.407 57.792 58.200 -0.002 0.000 0.963 101 S CB 0.287 63.486 63.200 -0.002 0.000 0.984 101 S HN 0.133 nan 8.310 nan 0.000 0.584 102 L N 0.000 121.223 121.223 -0.000 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.840 54.840 0.001 0.000 0.813 102 L CB 0.000 42.059 42.059 0.001 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502