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 3gga_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.124 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 0.599 120.416 119.800 0.028 0.000 2.327 2 Q HA 0.678 5.020 4.340 0.003 0.000 0.270 2 Q C -1.241 174.782 176.000 0.038 0.000 1.022 2 Q CA -0.537 55.284 55.803 0.030 0.000 0.773 2 Q CB 0.923 29.682 28.738 0.035 0.000 1.251 2 Q HN 0.330 nan 8.270 nan 0.000 0.457 3 I N 3.757 124.348 120.570 0.034 0.000 2.362 3 I HA 0.279 4.451 4.170 0.003 0.000 0.289 3 I C 0.577 176.723 176.117 0.048 0.000 0.994 3 I CA -0.700 60.625 61.300 0.041 0.000 1.158 3 I CB 1.825 39.841 38.000 0.026 0.000 1.315 3 I HN 0.655 nan 8.210 nan 0.000 0.451 4 T N 3.617 118.221 114.554 0.082 0.000 2.816 4 T HA 0.439 4.791 4.350 0.003 0.000 0.282 4 T C 0.550 175.275 174.700 0.043 0.000 0.993 4 T CA -0.541 61.620 62.100 0.101 0.000 0.994 4 T CB 1.153 70.178 68.868 0.262 0.000 1.025 4 T HN 0.499 nan 8.240 nan 0.000 0.529 5 L N -0.314 120.853 121.223 -0.094 0.000 2.857 5 L HA 0.318 4.660 4.340 0.003 0.000 0.249 5 L C 1.171 177.910 176.870 -0.217 0.000 1.172 5 L CA -0.507 54.232 54.840 -0.168 0.000 0.980 5 L CB -0.221 41.701 42.059 -0.228 0.000 1.299 5 L HN 0.751 nan 8.230 nan 0.000 0.535 6 W N 0.848 122.145 121.300 -0.005 0.000 2.465 6 W HA -0.028 4.634 4.660 0.003 0.000 0.268 6 W C 1.126 177.641 176.519 -0.006 0.000 1.242 6 W CA 0.328 57.669 57.345 -0.007 0.000 1.248 6 W CB 0.064 29.521 29.460 -0.005 0.000 1.118 6 W HN 0.206 nan 8.180 nan 0.000 0.587 7 Q N -0.425 119.478 119.800 0.173 0.000 2.445 7 Q HA 0.427 4.769 4.340 0.003 0.000 0.281 7 Q C -0.308 175.717 176.000 0.043 0.000 1.101 7 Q CA -1.312 54.549 55.803 0.096 0.000 0.833 7 Q CB 1.465 30.257 28.738 0.090 0.000 1.416 7 Q HN -0.169 nan 8.270 nan 0.000 0.451 8 R N 2.148 122.664 120.500 0.026 0.000 2.538 8 R HA 0.041 4.383 4.340 0.003 0.000 0.282 8 R C -1.963 174.345 176.300 0.012 0.000 1.009 8 R CA -0.821 55.284 56.100 0.008 0.000 1.063 8 R CB -0.119 30.185 30.300 0.006 0.000 0.945 8 R HN 0.294 nan 8.270 nan 0.000 0.414 9 P HA 0.026 nan 4.420 nan 0.000 0.256 9 P C -0.812 176.491 177.300 0.006 0.000 1.688 9 P CA 0.303 63.407 63.100 0.006 0.000 1.162 9 P CB 0.122 31.821 31.700 -0.003 0.000 1.870 10 L N 3.781 125.010 121.223 0.011 0.000 2.264 10 L HA 0.442 4.784 4.340 0.003 0.000 0.289 10 L C 0.890 177.768 176.870 0.013 0.000 1.044 10 L CA -0.854 53.992 54.840 0.010 0.000 0.807 10 L CB 1.529 43.594 42.059 0.010 0.000 1.192 10 L HN 0.132 nan 8.230 nan 0.000 0.425 11 V N -0.434 119.487 119.914 0.012 0.000 3.113 11 V HA 0.613 4.735 4.120 0.003 0.000 0.316 11 V C 0.059 176.162 176.094 0.015 0.000 1.125 11 V CA -0.661 61.649 62.300 0.016 0.000 1.026 11 V CB 1.881 33.716 31.823 0.020 0.000 1.080 11 V HN 0.598 nan 8.190 nan 0.000 0.444 12 T N 3.674 118.239 114.554 0.019 0.000 2.817 12 T HA 0.644 4.996 4.350 0.003 0.000 0.293 12 T C -0.040 174.670 174.700 0.017 0.000 0.964 12 T CA 0.171 62.280 62.100 0.015 0.000 1.085 12 T CB 0.365 69.242 68.868 0.015 0.000 0.921 12 T HN 0.907 nan 8.240 nan 0.000 0.502 13 I N -0.036 120.540 120.570 0.010 0.000 2.693 13 I HA 0.764 4.936 4.170 0.003 0.000 0.303 13 I C -0.567 175.551 176.117 0.003 0.000 1.025 13 I CA -1.171 60.134 61.300 0.009 0.000 1.086 13 I CB 1.991 39.994 38.000 0.005 0.000 1.268 13 I HN 0.301 nan 8.210 nan 0.000 0.440 14 K N 5.688 126.090 120.400 0.003 0.000 2.450 14 K HA 0.695 5.017 4.320 0.003 0.000 0.257 14 K C -1.598 174.998 176.600 -0.008 0.000 0.953 14 K CA -0.605 55.680 56.287 -0.003 0.000 0.844 14 K CB 1.804 34.303 32.500 -0.001 0.000 1.103 14 K HN 0.776 nan 8.250 nan 0.000 0.429 15 I N 1.999 122.559 120.570 -0.017 0.000 2.656 15 I HA 0.358 4.531 4.170 0.003 0.000 0.292 15 I C 0.385 176.480 176.117 -0.037 0.000 1.144 15 I CA -0.044 61.240 61.300 -0.027 0.000 1.038 15 I CB 1.847 39.827 38.000 -0.034 0.000 1.244 15 I HN 0.812 nan 8.210 nan 0.000 0.420 16 G N 4.550 113.326 108.800 -0.040 0.000 2.296 16 G HA2 -0.141 3.821 3.960 0.003 0.000 0.282 16 G HA3 -0.141 3.821 3.960 0.003 0.000 0.282 16 G C 1.015 175.896 174.900 -0.031 0.000 1.014 16 G CA 0.574 45.647 45.100 -0.045 0.000 0.812 16 G HN 2.124 nan 8.290 nan 0.000 0.508 17 G N -2.231 106.555 108.800 -0.022 0.000 2.136 17 G HA2 -0.177 3.785 3.960 0.003 0.000 0.242 17 G HA3 -0.177 3.785 3.960 0.003 0.000 0.242 17 G C 0.024 174.914 174.900 -0.016 0.000 0.989 17 G CA 0.949 46.039 45.100 -0.016 0.000 0.682 17 G HN 1.211 nan 8.290 nan 0.000 0.522 18 Q N -0.815 118.973 119.800 -0.019 0.000 2.375 18 Q HA 0.658 5.000 4.340 0.003 0.000 0.271 18 Q C -0.158 175.834 176.000 -0.014 0.000 1.074 18 Q CA -0.896 54.897 55.803 -0.017 0.000 0.808 18 Q CB 2.245 30.970 28.738 -0.023 0.000 1.327 18 Q HN 0.235 nan 8.270 nan 0.000 0.441 19 L N 3.085 124.302 121.223 -0.010 0.000 2.281 19 L HA 0.397 4.739 4.340 0.003 0.000 0.285 19 L C -0.310 176.555 176.870 -0.008 0.000 1.074 19 L CA 0.131 54.967 54.840 -0.007 0.000 0.817 19 L CB 0.312 42.368 42.059 -0.004 0.000 1.168 19 L HN 0.451 nan 8.230 nan 0.000 0.434 20 K N 3.211 123.606 120.400 -0.007 0.000 2.444 20 K HA 0.484 4.806 4.320 0.003 0.000 0.252 20 K C -1.136 175.462 176.600 -0.003 0.000 0.993 20 K CA -0.919 55.364 56.287 -0.008 0.000 0.847 20 K CB 2.684 35.176 32.500 -0.012 0.000 1.340 20 K HN 0.386 nan 8.250 nan 0.000 0.446 21 E N 0.473 120.671 120.200 -0.003 0.000 2.191 21 E HA 0.552 4.904 4.350 0.003 0.000 0.278 21 E C -1.535 175.064 176.600 -0.002 0.000 0.972 21 E CA -0.585 55.815 56.400 0.000 0.000 0.804 21 E CB 1.593 31.293 29.700 0.001 0.000 1.110 21 E HN 0.636 nan 8.360 nan 0.000 0.394 22 A N 3.441 126.261 122.820 0.001 0.000 2.515 22 A HA 0.563 4.885 4.320 0.003 0.000 0.296 22 A C -1.782 175.802 177.584 -0.000 0.000 1.094 22 A CA -0.754 51.282 52.037 -0.001 0.000 0.718 22 A CB 1.265 20.265 19.000 -0.001 0.000 1.307 22 A HN 0.543 nan 8.150 nan 0.000 0.408 23 L N 1.187 122.409 121.223 -0.003 0.000 2.289 23 L HA 0.564 4.906 4.340 0.003 0.000 0.285 23 L C -0.790 176.076 176.870 -0.006 0.000 1.049 23 L CA -0.277 54.561 54.840 -0.004 0.000 0.804 23 L CB 0.853 42.907 42.059 -0.007 0.000 1.195 23 L HN 0.584 nan 8.230 nan 0.000 0.428 24 L N 4.939 126.158 121.223 -0.007 0.000 2.342 24 L HA 0.298 4.640 4.340 0.003 0.000 0.285 24 L C -0.629 176.234 176.870 -0.012 0.000 1.095 24 L CA -0.108 54.726 54.840 -0.010 0.000 0.843 24 L CB 0.410 42.462 42.059 -0.011 0.000 1.201 24 L HN 0.606 nan 8.230 nan 0.000 0.445 25 D N 1.878 122.271 120.400 -0.012 0.000 2.420 25 D HA 0.096 4.738 4.640 0.003 0.000 0.255 25 D C 1.172 177.465 176.300 -0.011 0.000 1.185 25 D CA -0.425 53.567 54.000 -0.013 0.000 0.904 25 D CB 1.462 42.253 40.800 -0.013 0.000 1.102 25 D HN 0.549 nan 8.370 nan 0.000 0.534 26 T N -0.127 114.420 114.554 -0.012 0.000 3.007 26 T HA 0.007 4.359 4.350 0.003 0.000 0.270 26 T C 1.648 176.343 174.700 -0.007 0.000 1.107 26 T CA 0.827 62.923 62.100 -0.007 0.000 1.118 26 T CB 0.013 68.880 68.868 -0.003 0.000 0.889 26 T HN 0.306 nan 8.240 nan 0.000 0.506 27 G N 0.449 109.242 108.800 -0.013 0.000 3.042 27 G HA2 0.535 4.497 3.960 0.003 0.000 0.212 27 G HA3 0.535 4.497 3.960 0.003 0.000 0.212 27 G C 0.370 175.262 174.900 -0.013 0.000 1.166 27 G CA 0.028 45.119 45.100 -0.015 0.000 0.767 27 G HN 0.824 nan 8.290 nan 0.000 0.546 28 A N 0.227 123.042 122.820 -0.010 0.000 2.304 28 A HA 0.567 4.889 4.320 0.003 0.000 0.323 28 A C 0.506 178.091 177.584 0.001 0.000 1.195 28 A CA -0.490 51.543 52.037 -0.006 0.000 0.826 28 A CB 1.098 20.094 19.000 -0.006 0.000 1.184 28 A HN 0.012 nan 8.150 nan 0.000 0.496 29 D N 0.678 121.081 120.400 0.006 0.000 2.149 29 D HA -0.016 4.626 4.640 0.003 0.000 0.201 29 D C -0.076 176.233 176.300 0.015 0.000 0.972 29 D CA 1.538 55.545 54.000 0.011 0.000 0.835 29 D CB 0.243 41.052 40.800 0.016 0.000 0.966 29 D HN 0.626 nan 8.370 nan 0.000 0.476 30 D N -0.548 119.862 120.400 0.017 0.000 2.419 30 D HA 0.241 4.883 4.640 0.003 0.000 0.234 30 D C -0.403 175.909 176.300 0.019 0.000 1.014 30 D CA -0.331 53.682 54.000 0.023 0.000 0.919 30 D CB 1.740 42.559 40.800 0.031 0.000 1.366 30 D HN -0.253 nan 8.370 nan 0.000 0.490 31 T N 0.619 115.187 114.554 0.024 0.000 2.743 31 T HA 0.363 4.715 4.350 0.003 0.000 0.293 31 T C -0.268 174.446 174.700 0.023 0.000 0.945 31 T CA -0.425 61.687 62.100 0.020 0.000 1.030 31 T CB 0.903 69.783 68.868 0.020 0.000 0.912 31 T HN 0.135 nan 8.240 nan 0.000 0.483 32 V N 6.523 126.445 119.914 0.014 0.000 2.577 32 V HA 0.676 4.798 4.120 0.003 0.000 0.303 32 V C -1.242 174.853 176.094 0.001 0.000 1.042 32 V CA -0.788 61.520 62.300 0.013 0.000 0.872 32 V CB 1.140 32.971 31.823 0.013 0.000 0.998 32 V HN 0.779 nan 8.190 nan 0.000 0.423 33 L N 4.647 125.868 121.223 -0.003 0.000 2.303 33 L HA 0.668 5.010 4.340 0.003 0.000 0.266 33 L C 0.168 177.024 176.870 -0.022 0.000 1.011 33 L CA -0.935 53.895 54.840 -0.016 0.000 0.818 33 L CB 2.255 44.299 42.059 -0.026 0.000 1.326 33 L HN 0.607 nan 8.230 nan 0.000 0.435 34 E N 0.327 120.512 120.200 -0.025 0.000 2.391 34 E HA 0.077 4.429 4.350 0.003 0.000 0.255 34 E C -0.530 176.046 176.600 -0.039 0.000 1.187 34 E CA -0.741 55.642 56.400 -0.028 0.000 0.941 34 E CB 0.483 30.169 29.700 -0.024 0.000 1.010 34 E HN 0.292 nan 8.360 nan 0.000 0.458 35 E N 1.530 121.706 120.200 -0.040 0.000 2.966 35 E HA -0.100 4.252 4.350 0.003 0.000 0.254 35 E C -0.285 176.283 176.600 -0.053 0.000 0.923 35 E CA 1.041 57.412 56.400 -0.048 0.000 0.960 35 E CB -0.110 29.567 29.700 -0.040 0.000 0.901 35 E HN 0.446 nan 8.360 nan 0.000 0.525 36 M N -0.867 118.690 119.600 -0.071 0.000 2.732 36 M HA 0.513 4.995 4.480 0.003 0.000 0.272 36 M C -0.604 175.633 176.300 -0.103 0.000 1.203 36 M CA -0.849 54.404 55.300 -0.079 0.000 0.841 36 M CB 1.248 33.797 32.600 -0.085 0.000 1.685 36 M HN 0.179 nan 8.290 nan 0.000 0.492 37 S N 2.035 117.682 115.700 -0.089 0.000 2.523 37 S HA 0.788 5.260 4.470 0.003 0.000 0.275 37 S C -0.655 173.844 174.600 -0.167 0.000 1.281 37 S CA -0.468 57.676 58.200 -0.094 0.000 1.050 37 S CB 0.333 63.508 63.200 -0.043 0.000 0.937 37 S HN 0.584 nan 8.310 nan 0.000 0.492 38 L N 3.517 124.579 121.223 -0.268 0.000 2.371 38 L HA 0.583 4.925 4.340 0.003 0.000 0.262 38 L C -2.083 174.694 176.870 -0.155 0.000 1.006 38 L CA -1.938 52.684 54.840 -0.362 0.000 0.818 38 L CB 2.400 43.948 42.059 -0.851 0.000 1.354 38 L HN 0.516 nan 8.230 nan 0.000 0.415 39 P HA 0.404 nan 4.420 nan 0.000 0.274 39 P C 0.025 177.446 177.300 0.201 0.000 1.237 39 P CA 0.239 63.383 63.100 0.074 0.000 0.793 39 P CB 1.192 32.917 31.700 0.043 0.000 0.977 40 G N 1.043 109.960 108.800 0.196 0.000 2.681 40 G HA2 -0.158 3.804 3.960 0.003 0.000 0.220 40 G HA3 -0.158 3.804 3.960 0.003 0.000 0.220 40 G C -0.731 174.315 174.900 0.243 0.000 1.353 40 G CA -0.727 44.490 45.100 0.196 0.000 0.872 40 G HN 0.746 nan 8.290 nan 0.000 0.557 41 R N -0.158 120.421 120.500 0.132 0.000 2.500 41 R HA 0.597 4.940 4.340 0.003 0.000 0.277 41 R C 0.315 176.582 176.300 -0.055 0.000 1.026 41 R CA -0.034 56.070 56.100 0.007 0.000 1.058 41 R CB 1.013 31.264 30.300 -0.083 0.000 1.078 41 R HN 0.739 nan 8.270 nan 0.000 0.509 42 W N 0.767 121.873 121.300 -0.322 0.000 2.882 42 W HA 0.586 5.247 4.660 0.002 0.000 0.345 42 W C -1.230 175.125 176.519 -0.273 0.000 1.125 42 W CA -0.995 56.031 57.345 -0.531 0.000 1.167 42 W CB 0.841 29.683 29.460 -1.030 0.000 1.431 42 W HN 0.274 nan 8.180 nan 0.000 0.543 43 K N 1.854 122.297 120.400 0.071 0.000 2.340 43 K HA 0.499 4.821 4.320 0.003 0.000 0.244 43 K C -2.436 174.335 176.600 0.286 0.000 0.973 43 K CA -1.727 54.577 56.287 0.028 0.000 0.828 43 K CB 2.829 35.324 32.500 -0.008 0.000 1.226 43 K HN 0.098 nan 8.250 nan 0.000 0.437 44 P HA 0.238 nan 4.420 nan 0.000 0.276 44 P C -1.424 175.952 177.300 0.125 0.000 1.244 44 P CA -0.380 62.869 63.100 0.247 0.000 0.801 44 P CB 1.052 32.864 31.700 0.188 0.000 1.006 45 K N 1.357 121.819 120.400 0.102 0.000 2.543 45 K HA 0.515 4.837 4.320 0.003 0.000 0.255 45 K C -1.452 175.188 176.600 0.066 0.000 0.934 45 K CA -0.829 55.501 56.287 0.071 0.000 0.810 45 K CB 1.667 34.209 32.500 0.069 0.000 1.315 45 K HN 0.287 nan 8.250 nan 0.000 0.433 46 M N 6.071 125.706 119.600 0.059 0.000 2.129 46 M HA 0.459 4.941 4.480 0.003 0.000 0.348 46 M C -1.026 175.361 176.300 0.144 0.000 1.116 46 M CA -0.664 54.684 55.300 0.079 0.000 1.022 46 M CB 0.709 33.309 32.600 0.000 0.000 1.599 46 M HN 0.522 nan 8.290 nan 0.000 0.449 47 I N 1.408 122.090 120.570 0.187 0.000 2.693 47 I HA 1.054 5.226 4.170 0.003 0.000 0.303 47 I C -0.097 176.166 176.117 0.243 0.000 1.025 47 I CA -0.872 60.540 61.300 0.185 0.000 1.086 47 I CB 2.168 40.223 38.000 0.090 0.000 1.268 47 I HN 0.681 nan 8.210 nan 0.000 0.440 48 G N 1.665 110.519 108.800 0.091 0.000 2.591 48 G HA2 0.742 4.704 3.960 0.003 0.000 0.306 48 G HA3 0.742 4.704 3.960 0.003 0.000 0.306 48 G C -0.806 173.953 174.900 -0.235 0.000 1.334 48 G CA -0.456 44.461 45.100 -0.304 0.000 0.981 48 G HN 1.086 nan 8.290 nan 0.000 0.491 49 G N -0.240 108.389 108.800 -0.284 0.000 3.137 49 G HA2 0.525 4.488 3.960 0.003 0.000 0.196 49 G HA3 0.525 4.488 3.960 0.003 0.000 0.196 49 G C -0.722 174.056 174.900 -0.202 0.000 1.135 49 G CA -0.844 44.146 45.100 -0.183 0.000 0.803 49 G HN 0.682 nan 8.290 nan 0.000 0.619 50 I N 1.481 121.972 120.570 -0.131 0.000 2.529 50 I HA 0.378 4.550 4.170 0.003 0.000 0.284 50 I C 1.439 177.491 176.117 -0.108 0.000 1.082 50 I CA 1.497 62.731 61.300 -0.111 0.000 1.406 50 I CB 1.174 39.129 38.000 -0.074 0.000 1.405 50 I HN 1.054 nan 8.210 nan 0.000 0.548 51 G N 3.755 112.494 108.800 -0.101 0.000 2.195 51 G HA2 -0.072 3.890 3.960 0.003 0.000 0.246 51 G HA3 -0.072 3.890 3.960 0.003 0.000 0.246 51 G C 0.499 175.344 174.900 -0.091 0.000 0.984 51 G CA -0.051 45.004 45.100 -0.076 0.000 0.633 51 G HN 1.482 nan 8.290 nan 0.000 0.525 52 G N -1.349 107.336 108.800 -0.192 0.000 2.295 52 G HA2 0.404 4.366 3.960 0.003 0.000 0.195 52 G HA3 0.404 4.366 3.960 0.003 0.000 0.195 52 G C -0.517 174.124 174.900 -0.432 0.000 1.269 52 G CA -0.144 44.798 45.100 -0.263 0.000 1.170 52 G HN 1.122 nan 8.290 nan 0.000 0.511 53 F N 0.807 120.757 119.950 0.001 0.000 2.556 53 F HA 0.836 5.365 4.527 0.003 0.000 0.327 53 F C 0.830 176.630 175.800 0.000 0.000 1.059 53 F CA -0.556 57.445 58.000 0.002 0.000 0.953 53 F CB 2.015 41.017 39.000 0.004 0.000 1.227 53 F HN 0.658 nan 8.300 nan 0.000 0.478 54 I N -1.259 119.424 120.570 0.189 0.000 2.730 54 I HA 0.584 4.756 4.170 0.003 0.000 0.298 54 I C -1.395 174.779 176.117 0.094 0.000 1.089 54 I CA -1.187 60.178 61.300 0.107 0.000 1.041 54 I CB 2.310 40.341 38.000 0.051 0.000 1.235 54 I HN 0.417 nan 8.210 nan 0.000 0.423 55 K N 4.164 124.598 120.400 0.057 0.000 2.234 55 K HA 0.585 4.907 4.320 0.003 0.000 0.282 55 K C -0.454 176.150 176.600 0.006 0.000 1.039 55 K CA -0.588 55.722 56.287 0.038 0.000 0.928 55 K CB 1.760 34.277 32.500 0.029 0.000 1.039 55 K HN 0.584 nan 8.250 nan 0.000 0.470 56 V N -0.066 119.852 119.914 0.005 0.000 3.126 56 V HA 0.557 4.679 4.120 0.003 0.000 0.314 56 V C -0.618 175.431 176.094 -0.075 0.000 1.138 56 V CA -1.356 60.924 62.300 -0.032 0.000 1.034 56 V CB 1.890 33.718 31.823 0.008 0.000 1.075 56 V HN 0.661 nan 8.190 nan 0.000 0.442 57 R N 1.652 122.054 120.500 -0.164 0.000 2.229 57 R HA 0.401 4.743 4.340 0.003 0.000 0.332 57 R C -0.446 175.840 176.300 -0.024 0.000 0.989 57 R CA -0.333 55.605 56.100 -0.270 0.000 0.842 57 R CB 1.433 31.291 30.300 -0.736 0.000 1.119 57 R HN 0.883 nan 8.270 nan 0.000 0.456 58 Q N 3.788 123.617 119.800 0.048 0.000 2.337 58 Q HA 0.132 4.474 4.340 0.003 0.000 0.255 58 Q C -1.347 174.658 176.000 0.008 0.000 0.997 58 Q CA -0.234 55.616 55.803 0.079 0.000 0.925 58 Q CB 0.528 29.316 28.738 0.082 0.000 1.212 58 Q HN 0.464 nan 8.270 nan 0.000 0.436 59 Y N 2.397 122.765 120.300 0.113 0.000 2.341 59 Y HA 0.316 4.868 4.550 0.002 0.000 0.337 59 Y C -0.217 175.726 175.900 0.073 0.000 1.014 59 Y CA -0.877 57.290 58.100 0.111 0.000 1.111 59 Y CB 1.407 39.920 38.460 0.088 0.000 1.194 59 Y HN 0.588 nan 8.280 nan 0.000 0.462 60 D N 1.489 122.008 120.400 0.199 0.000 2.217 60 D HA 0.238 4.880 4.640 0.003 0.000 0.248 60 D C -0.455 175.913 176.300 0.113 0.000 1.008 60 D CA -0.562 53.513 54.000 0.125 0.000 0.914 60 D CB 1.306 42.154 40.800 0.080 0.000 1.182 60 D HN 0.498 nan 8.370 nan 0.000 0.451 61 Q N -0.047 119.801 119.800 0.080 0.000 2.443 61 Q HA -0.158 4.184 4.340 0.003 0.000 0.337 61 Q C -0.898 175.140 176.000 0.063 0.000 1.401 61 Q CA 0.470 56.311 55.803 0.062 0.000 0.943 61 Q CB -0.703 28.066 28.738 0.052 0.000 1.177 61 Q HN 0.337 nan 8.270 nan 0.000 0.394 62 I N 0.948 121.554 120.570 0.061 0.000 2.385 62 I HA 0.240 4.412 4.170 0.003 0.000 0.294 62 I C 0.276 176.406 176.117 0.023 0.000 0.988 62 I CA -0.963 60.359 61.300 0.038 0.000 1.265 62 I CB 1.205 39.221 38.000 0.026 0.000 1.388 62 I HN 0.232 nan 8.210 nan 0.000 0.480 63 L N 8.297 129.527 121.223 0.012 0.000 2.315 63 L HA 0.447 4.789 4.340 0.003 0.000 0.283 63 L C -0.452 176.419 176.870 0.003 0.000 1.089 63 L CA 0.491 55.337 54.840 0.010 0.000 0.833 63 L CB -0.145 41.918 42.059 0.008 0.000 1.170 63 L HN 0.309 nan 8.230 nan 0.000 0.442 64 I N 3.944 124.520 120.570 0.010 0.000 2.608 64 I HA 0.419 4.591 4.170 0.003 0.000 0.295 64 I C -0.512 175.617 176.117 0.019 0.000 1.049 64 I CA -0.785 60.520 61.300 0.009 0.000 1.063 64 I CB 2.156 40.162 38.000 0.010 0.000 1.248 64 I HN 0.568 nan 8.210 nan 0.000 0.424 65 E N 5.495 125.706 120.200 0.017 0.000 2.133 65 E HA 0.540 4.892 4.350 0.003 0.000 0.274 65 E C -1.354 175.269 176.600 0.038 0.000 0.930 65 E CA -0.556 55.861 56.400 0.029 0.000 0.770 65 E CB 1.344 31.054 29.700 0.016 0.000 1.104 65 E HN 0.456 nan 8.360 nan 0.000 0.403 66 I N 4.847 125.455 120.570 0.063 0.000 2.359 66 I HA 0.177 4.349 4.170 0.003 0.000 0.284 66 I C -0.192 175.989 176.117 0.107 0.000 1.018 66 I CA -0.684 60.653 61.300 0.062 0.000 1.173 66 I CB 1.395 39.420 38.000 0.043 0.000 1.326 66 I HN 0.742 nan 8.210 nan 0.000 0.462 67 C N 6.182 125.533 119.300 0.085 0.000 3.899 67 C HA -0.170 4.292 4.460 0.003 0.000 0.297 67 C C 1.604 176.704 174.990 0.183 0.000 1.371 67 C CA 0.589 59.672 59.018 0.109 0.000 2.088 67 C CB -2.318 25.480 27.740 0.096 0.000 1.346 67 C HN 1.366 nan 8.230 nan 0.000 0.658 68 G N 1.068 109.920 108.800 0.086 0.000 2.155 68 G HA2 -0.251 3.711 3.960 0.003 0.000 0.257 68 G HA3 -0.251 3.711 3.960 0.003 0.000 0.257 68 G C -0.323 174.480 174.900 -0.161 0.000 0.983 68 G CA 0.918 46.004 45.100 -0.024 0.000 0.676 68 G HN 1.220 nan 8.290 nan 0.000 0.528 69 H N -0.147 118.924 119.070 0.003 0.000 2.547 69 H HA 0.561 5.119 4.556 0.003 0.000 0.342 69 H C 0.111 175.441 175.328 0.003 0.000 1.048 69 H CA -0.620 55.430 56.048 0.004 0.000 1.204 69 H CB 1.223 30.988 29.762 0.004 0.000 1.493 69 H HN 0.156 nan 8.280 nan 0.000 0.511 70 K N 2.156 122.604 120.400 0.081 0.000 2.297 70 K HA 0.643 4.965 4.320 0.003 0.000 0.286 70 K C -0.604 176.030 176.600 0.057 0.000 1.053 70 K CA -0.451 55.865 56.287 0.049 0.000 0.940 70 K CB 0.956 33.468 32.500 0.020 0.000 1.019 70 K HN 0.654 nan 8.250 nan 0.000 0.475 71 A N 4.149 126.996 122.820 0.045 0.000 2.401 71 A HA 0.705 5.027 4.320 0.003 0.000 0.310 71 A C -0.835 176.766 177.584 0.029 0.000 1.075 71 A CA -0.824 51.235 52.037 0.038 0.000 0.746 71 A CB 0.774 19.796 19.000 0.036 0.000 1.277 71 A HN 0.707 nan 8.150 nan 0.000 0.425 72 I N 1.697 122.284 120.570 0.028 0.000 2.468 72 I HA 0.673 4.845 4.170 0.003 0.000 0.285 72 I C 0.529 176.665 176.117 0.032 0.000 1.039 72 I CA -0.107 61.210 61.300 0.028 0.000 1.074 72 I CB 2.062 40.078 38.000 0.026 0.000 1.228 72 I HN 0.951 nan 8.210 nan 0.000 0.436 73 G N 3.416 112.238 108.800 0.037 0.000 2.450 73 G HA2 0.297 4.259 3.960 0.003 0.000 0.273 73 G HA3 0.297 4.259 3.960 0.003 0.000 0.273 73 G C -1.296 173.638 174.900 0.056 0.000 1.221 73 G CA -0.419 44.706 45.100 0.042 0.000 0.900 73 G HN 0.296 nan 8.290 nan 0.000 0.483 74 T N 0.627 115.215 114.554 0.057 0.000 2.771 74 T HA 0.569 4.921 4.350 0.003 0.000 0.291 74 T C -0.351 174.394 174.700 0.076 0.000 0.954 74 T CA -0.072 62.073 62.100 0.076 0.000 1.045 74 T CB 1.346 70.254 68.868 0.068 0.000 0.917 74 T HN 0.545 nan 8.240 nan 0.000 0.484 75 V N 5.099 125.076 119.914 0.106 0.000 2.540 75 V HA 0.479 4.601 4.120 0.003 0.000 0.302 75 V C -0.247 175.934 176.094 0.144 0.000 1.035 75 V CA -0.957 61.398 62.300 0.092 0.000 0.873 75 V CB 1.752 33.606 31.823 0.051 0.000 0.992 75 V HN 0.724 nan 8.190 nan 0.000 0.428 76 L N 4.575 125.857 121.223 0.098 0.000 2.322 76 L HA 0.739 5.081 4.340 0.003 0.000 0.279 76 L C -0.749 176.163 176.870 0.069 0.000 1.036 76 L CA -0.816 54.084 54.840 0.099 0.000 0.807 76 L CB 1.837 43.933 42.059 0.062 0.000 1.226 76 L HN 0.333 nan 8.230 nan 0.000 0.433 77 V N 1.778 121.734 119.914 0.070 0.000 2.483 77 V HA 0.907 5.029 4.120 0.003 0.000 0.297 77 V C 0.244 176.317 176.094 -0.036 0.000 1.027 77 V CA -0.232 62.075 62.300 0.012 0.000 0.855 77 V CB 1.437 33.265 31.823 0.008 0.000 0.995 77 V HN 1.020 nan 8.190 nan 0.000 0.424 78 G N 5.021 113.799 108.800 -0.036 0.000 2.490 78 G HA2 0.542 4.504 3.960 0.003 0.000 0.308 78 G HA3 0.542 4.504 3.960 0.003 0.000 0.308 78 G C -3.200 171.682 174.900 -0.030 0.000 1.286 78 G CA -0.624 44.450 45.100 -0.044 0.000 0.825 78 G HN 0.398 nan 8.290 nan 0.000 0.479 79 P HA 0.232 nan 4.420 nan 0.000 0.244 79 P C -0.226 177.068 177.300 -0.010 0.000 1.769 79 P CA 0.309 63.399 63.100 -0.016 0.000 1.102 79 P CB 0.267 31.961 31.700 -0.011 0.000 1.937 80 T N 2.663 117.209 114.554 -0.013 0.000 2.829 80 T HA 0.378 4.730 4.350 0.003 0.000 0.282 80 T C -1.243 173.450 174.700 -0.012 0.000 0.990 80 T CA -2.308 59.785 62.100 -0.011 0.000 1.028 80 T CB 0.979 69.841 68.868 -0.010 0.000 0.951 80 T HN 0.030 nan 8.240 nan 0.000 0.460 81 P HA 0.050 nan 4.420 nan 0.000 0.220 81 P C 0.283 177.576 177.300 -0.011 0.000 1.148 81 P CA 0.564 63.658 63.100 -0.011 0.000 0.803 81 P CB 0.209 31.902 31.700 -0.012 0.000 0.782 82 V N 0.109 120.016 119.914 -0.012 0.000 2.808 82 V HA 0.344 4.466 4.120 0.003 0.000 0.308 82 V C -1.225 174.862 176.094 -0.010 0.000 1.099 82 V CA -1.145 61.148 62.300 -0.011 0.000 0.920 82 V CB 1.897 33.714 31.823 -0.010 0.000 1.014 82 V HN -0.156 nan 8.190 nan 0.000 0.425 83 N N 5.771 124.465 118.700 -0.010 0.000 2.411 83 N HA 0.299 5.042 4.740 0.003 0.000 0.261 83 N C -0.678 174.827 175.510 -0.007 0.000 1.248 83 N CA 0.641 53.686 53.050 -0.009 0.000 0.885 83 N CB 0.634 39.115 38.487 -0.010 0.000 1.062 83 N HN 0.636 nan 8.380 nan 0.000 0.471 84 I N 3.413 123.980 120.570 -0.006 0.000 2.439 84 I HA 0.241 4.413 4.170 0.003 0.000 0.285 84 I C -0.432 175.685 176.117 -0.001 0.000 1.021 84 I CA -0.669 60.628 61.300 -0.005 0.000 1.091 84 I CB 1.568 39.565 38.000 -0.006 0.000 1.242 84 I HN 0.174 nan 8.210 nan 0.000 0.439 85 I N 5.777 126.346 120.570 -0.002 0.000 2.297 85 I HA 0.356 4.528 4.170 0.003 0.000 0.291 85 I C 0.935 177.051 176.117 -0.001 0.000 1.033 85 I CA 0.030 61.330 61.300 0.000 0.000 1.253 85 I CB 0.483 38.483 38.000 -0.001 0.000 1.396 85 I HN 0.581 nan 8.210 nan 0.000 0.476 86 G N 5.843 114.645 108.800 0.003 0.000 2.537 86 G HA2 0.361 4.323 3.960 0.003 0.000 0.297 86 G HA3 0.361 4.323 3.960 0.003 0.000 0.297 86 G C 0.900 175.802 174.900 0.002 0.000 1.310 86 G CA -0.514 44.587 45.100 0.003 0.000 1.027 86 G HN 0.570 nan 8.290 nan 0.000 0.505 87 R N 0.106 120.607 120.500 0.003 0.000 2.120 87 R HA -0.130 4.212 4.340 0.003 0.000 0.234 87 R C 2.469 178.772 176.300 0.004 0.000 1.123 87 R CA 1.381 57.482 56.100 0.002 0.000 0.975 87 R CB -0.219 30.082 30.300 0.003 0.000 0.866 87 R HN 0.718 nan 8.270 nan 0.000 0.446 88 N N 1.423 120.129 118.700 0.010 0.000 2.137 88 N HA -0.214 4.528 4.740 0.003 0.000 0.190 88 N C 1.517 177.035 175.510 0.013 0.000 1.017 88 N CA 1.617 54.675 53.050 0.014 0.000 0.859 88 N CB -0.296 38.203 38.487 0.020 0.000 1.002 88 N HN 0.302 nan 8.380 nan 0.000 0.428 89 L N -0.326 120.904 121.223 0.011 0.000 2.408 89 L HA 0.220 4.562 4.340 0.003 0.000 0.215 89 L C 2.428 179.298 176.870 -0.000 0.000 1.081 89 L CA -0.039 54.807 54.840 0.010 0.000 0.840 89 L CB -0.102 41.965 42.059 0.013 0.000 1.002 89 L HN -0.004 nan 8.230 nan 0.000 0.468 90 L N 0.095 121.313 121.223 -0.007 0.000 2.083 90 L HA -0.181 4.161 4.340 0.003 0.000 0.209 90 L C 2.830 179.685 176.870 -0.024 0.000 1.083 90 L CA 1.917 56.744 54.840 -0.021 0.000 0.752 90 L CB -0.940 41.108 42.059 -0.019 0.000 0.899 90 L HN 0.440 nan 8.230 nan 0.000 0.433 91 T N -3.522 111.025 114.554 -0.012 0.000 2.777 91 T HA -0.246 4.106 4.350 0.003 0.000 0.266 91 T C 1.797 176.493 174.700 -0.007 0.000 1.040 91 T CA 0.966 63.060 62.100 -0.010 0.000 1.141 91 T CB -0.343 68.523 68.868 -0.003 0.000 0.868 91 T HN 0.327 nan 8.240 nan 0.000 0.444 92 Q N 0.851 120.652 119.800 0.001 0.000 2.234 92 Q HA -0.002 4.340 4.340 0.003 0.000 0.206 92 Q C 2.173 178.181 176.000 0.014 0.000 0.980 92 Q CA 1.429 57.239 55.803 0.012 0.000 0.869 92 Q CB -0.428 28.321 28.738 0.020 0.000 0.912 92 Q HN 0.891 nan 8.270 nan 0.000 0.436 93 I N -4.715 115.847 120.570 -0.013 0.000 3.928 93 I HA 0.384 4.556 4.170 0.003 0.000 0.335 93 I C 0.710 176.765 176.117 -0.104 0.000 1.325 93 I CA 0.294 61.564 61.300 -0.050 0.000 1.107 93 I CB 0.263 38.197 38.000 -0.109 0.000 1.014 93 I HN 0.058 nan 8.210 nan 0.000 0.400 94 G N 1.764 110.532 108.800 -0.053 0.000 2.272 94 G HA2 -0.301 3.661 3.960 0.003 0.000 0.280 94 G HA3 -0.301 3.661 3.960 0.003 0.000 0.280 94 G C 0.070 174.929 174.900 -0.068 0.000 1.067 94 G CA 0.151 45.223 45.100 -0.047 0.000 0.902 94 G HN 0.600 nan 8.290 nan 0.000 0.500 95 C N 1.673 120.931 119.300 -0.069 0.000 2.435 95 C HA 0.876 5.338 4.460 0.003 0.000 0.375 95 C C 1.054 176.021 174.990 -0.038 0.000 1.281 95 C CA 0.605 59.584 59.018 -0.065 0.000 1.963 95 C CB -0.074 27.627 27.740 -0.065 0.000 2.490 95 C HN 1.110 nan 8.230 nan 0.000 0.557 96 T N 4.303 118.838 114.554 -0.032 0.000 2.906 96 T HA 0.597 4.949 4.350 0.003 0.000 0.295 96 T C -0.968 173.725 174.700 -0.011 0.000 1.061 96 T CA -0.842 61.244 62.100 -0.023 0.000 1.000 96 T CB 1.311 70.161 68.868 -0.031 0.000 1.103 96 T HN 0.442 nan 8.240 nan 0.000 0.486 97 L N 2.540 123.763 121.223 0.001 0.000 2.276 97 L HA 0.587 4.929 4.340 0.003 0.000 0.286 97 L C -0.720 176.159 176.870 0.015 0.000 1.061 97 L CA -0.245 54.618 54.840 0.038 0.000 0.807 97 L CB 0.463 42.566 42.059 0.073 0.000 1.177 97 L HN 0.824 nan 8.230 nan 0.000 0.429 98 N N 4.643 123.374 118.700 0.053 0.000 2.238 98 N HA 0.812 5.554 4.740 0.003 0.000 0.302 98 N C -1.218 174.372 175.510 0.133 0.000 1.072 98 N CA -0.447 52.589 53.050 -0.023 0.000 0.792 98 N CB 1.868 40.342 38.487 -0.022 0.000 1.425 98 N HN 0.405 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 99 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574