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 1upj_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 0.000 177.321 177.300 0.035 0.000 1.155 1 P CA 0.000 63.125 63.100 0.042 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 0.389 120.211 119.800 0.036 0.000 2.243 2 Q HA 0.659 5.032 4.340 0.056 0.000 0.252 2 Q C -0.966 175.059 176.000 0.042 0.000 0.909 2 Q CA -0.551 55.276 55.803 0.039 0.000 0.922 2 Q CB 0.572 29.336 28.738 0.043 0.000 1.215 2 Q HN 0.381 nan 8.270 nan 0.000 0.427 3 I N 3.547 124.143 120.570 0.043 0.000 2.468 3 I HA 0.197 4.401 4.170 0.056 0.000 0.285 3 I C 0.206 176.358 176.117 0.060 0.000 1.039 3 I CA -0.835 60.494 61.300 0.047 0.000 1.074 3 I CB 1.933 39.948 38.000 0.026 0.000 1.228 3 I HN 0.688 nan 8.210 nan 0.000 0.436 4 T N 3.241 117.857 114.554 0.103 0.000 2.813 4 T HA 0.380 4.764 4.350 0.056 0.000 0.297 4 T C 0.623 175.365 174.700 0.070 0.000 1.036 4 T CA -0.447 61.743 62.100 0.151 0.000 1.044 4 T CB 1.278 70.378 68.868 0.386 0.000 0.993 4 T HN 0.499 nan 8.240 nan 0.000 0.535 5 L N 0.412 121.578 121.223 -0.095 0.000 2.700 5 L HA 0.286 4.660 4.340 0.056 0.000 0.234 5 L C 1.266 177.941 176.870 -0.325 0.000 1.156 5 L CA -0.436 54.269 54.840 -0.225 0.000 0.946 5 L CB -0.288 41.629 42.059 -0.236 0.000 1.216 5 L HN 0.782 nan 8.230 nan 0.000 0.493 6 W N 0.580 121.875 121.300 -0.009 0.000 2.425 6 W HA -0.042 4.652 4.660 0.057 0.000 0.277 6 W C 1.092 177.606 176.519 -0.009 0.000 1.231 6 W CA 0.318 57.658 57.345 -0.009 0.000 1.248 6 W CB 0.164 29.621 29.460 -0.005 0.000 1.117 6 W HN 0.186 nan 8.180 nan 0.000 0.568 7 Q N -0.583 119.318 119.800 0.169 0.000 2.451 7 Q HA 0.364 4.738 4.340 0.056 0.000 0.281 7 Q C -0.405 175.616 176.000 0.035 0.000 1.099 7 Q CA -1.242 54.616 55.803 0.092 0.000 0.806 7 Q CB 1.945 30.739 28.738 0.093 0.000 1.419 7 Q HN -0.176 nan 8.270 nan 0.000 0.427 8 R N 2.188 122.698 120.500 0.016 0.000 2.494 8 R HA -0.010 4.364 4.340 0.056 0.000 0.291 8 R C -1.959 174.342 176.300 0.001 0.000 0.953 8 R CA -0.519 55.579 56.100 -0.003 0.000 1.098 8 R CB -0.089 30.209 30.300 -0.004 0.000 0.911 8 R HN 0.255 nan 8.270 nan 0.000 0.407 9 P HA 0.030 nan 4.420 nan 0.000 0.249 9 P C -0.689 176.605 177.300 -0.010 0.000 1.737 9 P CA 0.298 63.393 63.100 -0.008 0.000 1.128 9 P CB 0.116 31.805 31.700 -0.017 0.000 1.942 10 L N 2.266 123.487 121.223 -0.004 0.000 2.334 10 L HA 0.587 4.961 4.340 0.056 0.000 0.277 10 L C 0.394 177.259 176.870 -0.009 0.000 1.075 10 L CA -0.796 54.040 54.840 -0.007 0.000 0.804 10 L CB 1.690 43.747 42.059 -0.003 0.000 1.174 10 L HN 0.011 nan 8.230 nan 0.000 0.438 11 V N 0.942 120.848 119.914 -0.013 0.000 2.969 11 V HA 0.235 4.388 4.120 0.056 0.000 0.304 11 V C -0.383 175.702 176.094 -0.015 0.000 1.192 11 V CA -0.500 61.790 62.300 -0.017 0.000 0.962 11 V CB 2.837 34.642 31.823 -0.030 0.000 1.045 11 V HN 0.789 nan 8.190 nan 0.000 0.428 12 T N 6.517 121.065 114.554 -0.010 0.000 2.775 12 T HA 0.406 4.790 4.350 0.056 0.000 0.287 12 T C 0.030 174.726 174.700 -0.007 0.000 0.909 12 T CA 0.187 62.283 62.100 -0.007 0.000 1.081 12 T CB -0.510 68.357 68.868 -0.001 0.000 0.891 12 T HN 0.589 nan 8.240 nan 0.000 0.544 13 I N 0.205 120.768 120.570 -0.011 0.000 2.499 13 I HA 0.594 4.798 4.170 0.056 0.000 0.296 13 I C -0.031 176.082 176.117 -0.007 0.000 0.992 13 I CA -0.907 60.387 61.300 -0.009 0.000 1.297 13 I CB 1.193 39.184 38.000 -0.015 0.000 1.410 13 I HN 0.277 nan 8.210 nan 0.000 0.507 14 K N 6.166 126.565 120.400 -0.002 0.000 2.274 14 K HA 0.614 4.967 4.320 0.056 0.000 0.262 14 K C -1.768 174.826 176.600 -0.009 0.000 0.961 14 K CA -0.760 55.524 56.287 -0.005 0.000 0.833 14 K CB 1.854 34.355 32.500 0.001 0.000 1.102 14 K HN 0.808 nan 8.250 nan 0.000 0.436 15 I N 3.038 123.597 120.570 -0.019 0.000 2.529 15 I HA 0.299 4.503 4.170 0.056 0.000 0.284 15 I C 0.118 176.210 176.117 -0.042 0.000 1.088 15 I CA 0.417 61.698 61.300 -0.031 0.000 1.062 15 I CB 1.683 39.658 38.000 -0.041 0.000 1.218 15 I HN 0.864 nan 8.210 nan 0.000 0.442 16 G N 4.815 113.592 108.800 -0.038 0.000 2.246 16 G HA2 0.006 4.000 3.960 0.056 0.000 0.273 16 G HA3 0.006 4.000 3.960 0.056 0.000 0.273 16 G C 1.056 175.937 174.900 -0.030 0.000 1.055 16 G CA 0.371 45.446 45.100 -0.043 0.000 0.851 16 G HN 2.116 nan 8.290 nan 0.000 0.500 17 G N -1.602 107.187 108.800 -0.019 0.000 2.162 17 G HA2 -0.084 3.910 3.960 0.056 0.000 0.260 17 G HA3 -0.084 3.910 3.960 0.056 0.000 0.260 17 G C 0.309 175.200 174.900 -0.014 0.000 0.976 17 G CA 1.542 46.634 45.100 -0.013 0.000 0.655 17 G HN 2.031 nan 8.290 nan 0.000 0.533 18 Q N -0.336 119.452 119.800 -0.020 0.000 2.387 18 Q HA 0.784 5.157 4.340 0.056 0.000 0.273 18 Q C -0.401 175.588 176.000 -0.018 0.000 1.089 18 Q CA -1.242 54.549 55.803 -0.020 0.000 0.824 18 Q CB 1.982 30.706 28.738 -0.024 0.000 1.367 18 Q HN 0.265 nan 8.270 nan 0.000 0.443 19 L N 1.764 122.978 121.223 -0.014 0.000 2.326 19 L HA 0.566 4.940 4.340 0.056 0.000 0.278 19 L C -0.198 176.663 176.870 -0.015 0.000 1.092 19 L CA -0.321 54.512 54.840 -0.012 0.000 0.810 19 L CB 0.852 42.907 42.059 -0.008 0.000 1.153 19 L HN 0.698 nan 8.230 nan 0.000 0.439 20 K N 2.082 122.473 120.400 -0.015 0.000 2.579 20 K HA 0.405 4.759 4.320 0.056 0.000 0.284 20 K C -1.458 175.134 176.600 -0.014 0.000 0.990 20 K CA -0.921 55.356 56.287 -0.016 0.000 0.880 20 K CB 2.569 35.055 32.500 -0.023 0.000 1.488 20 K HN 0.491 nan 8.250 nan 0.000 0.425 21 E N 0.513 120.705 120.200 -0.014 0.000 2.222 21 E HA 0.773 5.157 4.350 0.056 0.000 0.267 21 E C -1.050 175.541 176.600 -0.015 0.000 0.963 21 E CA -1.253 55.140 56.400 -0.013 0.000 0.837 21 E CB 2.000 31.694 29.700 -0.010 0.000 1.183 21 E HN 0.554 nan 8.360 nan 0.000 0.403 22 A N 1.696 124.506 122.820 -0.016 0.000 2.604 22 A HA 0.427 4.780 4.320 0.056 0.000 0.295 22 A C -1.549 176.024 177.584 -0.018 0.000 1.067 22 A CA -0.721 51.306 52.037 -0.018 0.000 0.683 22 A CB 1.223 20.212 19.000 -0.019 0.000 1.281 22 A HN 0.561 nan 8.150 nan 0.000 0.407 23 L N 2.160 123.372 121.223 -0.018 0.000 2.260 23 L HA 0.354 4.727 4.340 0.056 0.000 0.289 23 L C -0.883 175.975 176.870 -0.020 0.000 1.057 23 L CA -0.976 53.852 54.840 -0.018 0.000 0.811 23 L CB 0.692 42.741 42.059 -0.018 0.000 1.184 23 L HN 0.679 nan 8.230 nan 0.000 0.429 24 L N 5.156 126.366 121.223 -0.023 0.000 2.638 24 L HA 0.087 4.461 4.340 0.056 0.000 0.273 24 L C -0.028 176.827 176.870 -0.024 0.000 1.147 24 L CA 0.711 55.536 54.840 -0.025 0.000 0.941 24 L CB -0.379 41.664 42.059 -0.027 0.000 1.251 24 L HN 0.452 nan 8.230 nan 0.000 0.479 25 D N 1.255 121.643 120.400 -0.021 0.000 2.446 25 D HA 0.168 4.842 4.640 0.056 0.000 0.251 25 D C 1.150 177.440 176.300 -0.016 0.000 1.137 25 D CA -0.125 53.863 54.000 -0.020 0.000 0.890 25 D CB 1.100 41.890 40.800 -0.017 0.000 1.071 25 D HN 0.598 nan 8.370 nan 0.000 0.528 26 T N -0.615 113.928 114.554 -0.019 0.000 3.113 26 T HA 0.053 4.437 4.350 0.056 0.000 0.263 26 T C 1.698 176.390 174.700 -0.013 0.000 1.143 26 T CA 0.497 62.590 62.100 -0.013 0.000 1.090 26 T CB 0.219 69.079 68.868 -0.013 0.000 0.922 26 T HN 0.272 nan 8.240 nan 0.000 0.521 27 G N 0.861 109.651 108.800 -0.017 0.000 2.603 27 G HA2 0.447 4.441 3.960 0.056 0.000 0.214 27 G HA3 0.447 4.441 3.960 0.056 0.000 0.214 27 G C 0.591 175.486 174.900 -0.007 0.000 1.140 27 G CA 0.063 45.154 45.100 -0.015 0.000 0.800 27 G HN 0.792 nan 8.290 nan 0.000 0.533 28 A N 0.765 123.582 122.820 -0.006 0.000 2.260 28 A HA 0.502 4.855 4.320 0.056 0.000 0.308 28 A C 0.768 178.353 177.584 0.003 0.000 1.254 28 A CA -0.416 51.620 52.037 -0.001 0.000 0.874 28 A CB 0.664 19.662 19.000 -0.002 0.000 1.153 28 A HN 0.086 nan 8.150 nan 0.000 0.527 29 D N 1.196 121.600 120.400 0.006 0.000 2.117 29 D HA -0.062 4.611 4.640 0.056 0.000 0.198 29 D C 0.117 176.424 176.300 0.012 0.000 0.982 29 D CA 1.441 55.446 54.000 0.009 0.000 0.828 29 D CB 0.212 41.019 40.800 0.011 0.000 0.967 29 D HN 0.626 nan 8.370 nan 0.000 0.464 30 D N -0.083 120.325 120.400 0.014 0.000 2.326 30 D HA 0.251 4.924 4.640 0.056 0.000 0.248 30 D C -0.409 175.900 176.300 0.014 0.000 1.001 30 D CA -0.202 53.809 54.000 0.018 0.000 0.961 30 D CB 1.937 42.752 40.800 0.024 0.000 1.183 30 D HN -0.190 nan 8.370 nan 0.000 0.502 31 T N 0.764 115.329 114.554 0.018 0.000 2.744 31 T HA 0.403 4.787 4.350 0.056 0.000 0.291 31 T C -0.078 174.632 174.700 0.017 0.000 0.957 31 T CA -0.537 61.571 62.100 0.013 0.000 1.002 31 T CB 0.987 69.863 68.868 0.013 0.000 0.919 31 T HN 0.035 nan 8.240 nan 0.000 0.468 32 V N 5.286 125.205 119.914 0.009 0.000 2.531 32 V HA 0.577 4.730 4.120 0.056 0.000 0.301 32 V C -0.523 175.567 176.094 -0.006 0.000 1.034 32 V CA -0.963 61.341 62.300 0.007 0.000 0.865 32 V CB 1.441 33.269 31.823 0.009 0.000 0.995 32 V HN 0.711 nan 8.190 nan 0.000 0.424 33 L N 3.337 124.551 121.223 -0.014 0.000 2.354 33 L HA 0.620 4.994 4.340 0.056 0.000 0.269 33 L C 0.517 177.367 176.870 -0.033 0.000 1.005 33 L CA -0.791 54.033 54.840 -0.027 0.000 0.819 33 L CB 1.634 43.669 42.059 -0.040 0.000 1.311 33 L HN 0.812 nan 8.230 nan 0.000 0.423 34 E N 0.915 121.094 120.200 -0.034 0.000 2.468 34 E HA 0.004 4.388 4.350 0.056 0.000 0.263 34 E C -0.676 175.894 176.600 -0.050 0.000 1.192 34 E CA -0.600 55.777 56.400 -0.037 0.000 1.016 34 E CB 0.510 30.191 29.700 -0.033 0.000 0.980 34 E HN 0.397 nan 8.360 nan 0.000 0.467 35 E N 1.268 121.437 120.200 -0.051 0.000 2.415 35 E HA 0.041 4.425 4.350 0.056 0.000 0.260 35 E C -0.047 176.515 176.600 -0.063 0.000 1.016 35 E CA 0.661 57.024 56.400 -0.061 0.000 0.924 35 E CB 0.209 29.876 29.700 -0.056 0.000 0.961 35 E HN 0.459 nan 8.360 nan 0.000 0.459 36 M N -0.172 119.379 119.600 -0.082 0.000 2.603 36 M HA 0.300 4.813 4.480 0.056 0.000 0.275 36 M C -0.609 175.625 176.300 -0.110 0.000 1.226 36 M CA -0.978 54.272 55.300 -0.084 0.000 0.870 36 M CB 1.865 34.412 32.600 -0.089 0.000 1.716 36 M HN 0.117 nan 8.290 nan 0.000 0.482 37 S N 2.563 118.211 115.700 -0.087 0.000 2.465 37 S HA 0.711 5.214 4.470 0.056 0.000 0.279 37 S C -0.923 173.604 174.600 -0.120 0.000 1.201 37 S CA -0.513 57.640 58.200 -0.079 0.000 1.053 37 S CB 0.221 63.401 63.200 -0.034 0.000 0.953 37 S HN 0.716 nan 8.310 nan 0.000 0.488 38 L N 5.105 126.226 121.223 -0.170 0.000 2.408 38 L HA 0.573 4.946 4.340 0.056 0.000 0.268 38 L C -2.050 174.803 176.870 -0.028 0.000 0.986 38 L CA -2.113 52.582 54.840 -0.241 0.000 0.820 38 L CB 2.432 44.043 42.059 -0.747 0.000 1.303 38 L HN 0.612 nan 8.230 nan 0.000 0.411 39 P HA 0.472 nan 4.420 nan 0.000 0.274 39 P C 0.036 177.483 177.300 0.246 0.000 1.246 39 P CA 0.194 63.368 63.100 0.124 0.000 0.795 39 P CB 1.209 32.952 31.700 0.072 0.000 1.006 40 G N 0.421 109.355 108.800 0.223 0.000 2.627 40 G HA2 -0.137 3.856 3.960 0.056 0.000 0.214 40 G HA3 -0.137 3.856 3.960 0.056 0.000 0.214 40 G C -0.829 174.205 174.900 0.223 0.000 1.331 40 G CA -0.717 44.507 45.100 0.207 0.000 0.891 40 G HN 0.748 nan 8.290 nan 0.000 0.539 41 R N -0.207 120.345 120.500 0.087 0.000 2.573 41 R HA 0.731 5.105 4.340 0.056 0.000 0.272 41 R C 0.264 176.444 176.300 -0.200 0.000 1.009 41 R CA -0.151 55.891 56.100 -0.098 0.000 1.059 41 R CB 0.919 31.132 30.300 -0.146 0.000 1.112 41 R HN 0.791 nan 8.270 nan 0.000 0.517 42 W N 0.379 121.454 121.300 -0.375 0.000 3.042 42 W HA 0.516 5.198 4.660 0.035 0.000 0.342 42 W C -1.647 174.722 176.519 -0.251 0.000 1.240 42 W CA -0.979 56.061 57.345 -0.508 0.000 1.166 42 W CB 0.822 29.712 29.460 -0.949 0.000 1.469 42 W HN 0.311 nan 8.180 nan 0.000 0.579 43 K N 1.916 122.394 120.400 0.130 0.000 2.324 43 K HA 0.393 4.747 4.320 0.056 0.000 0.253 43 K C -2.646 174.200 176.600 0.410 0.000 0.932 43 K CA -1.834 54.504 56.287 0.085 0.000 0.799 43 K CB 2.544 35.052 32.500 0.015 0.000 1.154 43 K HN -0.030 nan 8.250 nan 0.000 0.425 44 P HA 0.073 nan 4.420 nan 0.000 0.271 44 P C -0.984 176.420 177.300 0.172 0.000 1.226 44 P CA 0.023 63.343 63.100 0.368 0.000 0.765 44 P CB 0.729 32.605 31.700 0.295 0.000 0.835 45 K N 3.089 123.567 120.400 0.131 0.000 2.509 45 K HA 0.668 5.021 4.320 0.056 0.000 0.266 45 K C -1.334 175.307 176.600 0.069 0.000 0.987 45 K CA -0.936 55.399 56.287 0.080 0.000 0.868 45 K CB 1.744 34.288 32.500 0.074 0.000 1.421 45 K HN 0.329 nan 8.250 nan 0.000 0.444 46 M N 4.000 123.629 119.600 0.049 0.000 2.327 46 M HA 0.466 4.979 4.480 0.056 0.000 0.298 46 M C -0.726 175.604 176.300 0.049 0.000 1.065 46 M CA -0.826 54.510 55.300 0.060 0.000 0.916 46 M CB 1.927 34.535 32.600 0.013 0.000 1.630 46 M HN 0.575 nan 8.290 nan 0.000 0.442 47 I N -0.948 119.673 120.570 0.086 0.000 2.892 47 I HA 1.050 5.253 4.170 0.056 0.000 0.306 47 I C -0.264 175.925 176.117 0.121 0.000 1.078 47 I CA -0.902 60.443 61.300 0.075 0.000 1.032 47 I CB 2.199 40.234 38.000 0.058 0.000 1.229 47 I HN 0.652 nan 8.210 nan 0.000 0.435 48 G N 1.023 109.878 108.800 0.091 0.000 2.420 48 G HA2 0.755 4.748 3.960 0.056 0.000 0.331 48 G HA3 0.755 4.748 3.960 0.056 0.000 0.331 48 G C -0.722 174.215 174.900 0.062 0.000 1.168 48 G CA -0.623 44.539 45.100 0.105 0.000 0.936 48 G HN 1.103 nan 8.290 nan 0.000 0.479 49 G N -0.385 108.448 108.800 0.056 0.000 2.921 49 G HA2 0.450 4.444 3.960 0.056 0.000 0.291 49 G HA3 0.450 4.444 3.960 0.056 0.000 0.291 49 G C 0.831 175.745 174.900 0.022 0.000 1.370 49 G CA -0.663 44.454 45.100 0.029 0.000 0.847 49 G HN 0.385 nan 8.290 nan 0.000 0.532 50 I N 0.959 121.534 120.570 0.009 0.000 2.074 50 I HA -0.214 3.990 4.170 0.056 0.000 0.238 50 I C 2.992 179.111 176.117 0.004 0.000 1.037 50 I CA 2.560 63.862 61.300 0.003 0.000 1.301 50 I CB -1.499 36.498 38.000 -0.006 0.000 1.016 50 I HN 0.622 nan 8.210 nan 0.000 0.400 51 G N -1.060 107.737 108.800 -0.005 0.000 2.440 51 G HA2 0.102 4.095 3.960 0.056 0.000 0.218 51 G HA3 0.102 4.095 3.960 0.056 0.000 0.218 51 G C 0.997 175.886 174.900 -0.019 0.000 1.154 51 G CA 1.377 46.467 45.100 -0.017 0.000 0.767 51 G HN 0.713 nan 8.290 nan 0.000 0.552 52 G N -0.947 107.850 108.800 -0.005 0.000 2.609 52 G HA2 0.432 4.425 3.960 0.056 0.000 0.082 52 G HA3 0.432 4.425 3.960 0.056 0.000 0.082 52 G C -1.170 173.789 174.900 0.099 0.000 1.075 52 G CA -0.166 44.943 45.100 0.015 0.000 1.172 52 G HN 0.842 nan 8.290 nan 0.000 0.532 53 F N 0.803 120.752 119.950 -0.002 0.000 2.551 53 F HA 0.883 5.421 4.527 0.018 0.000 0.316 53 F C -0.437 175.362 175.800 -0.002 0.000 1.089 53 F CA -1.622 56.377 58.000 -0.001 0.000 0.915 53 F CB 1.432 40.433 39.000 0.002 0.000 1.186 53 F HN 0.664 nan 8.300 nan 0.000 0.456 54 I N -0.330 120.351 120.570 0.184 0.000 2.957 54 I HA 0.642 4.845 4.170 0.056 0.000 0.310 54 I C -1.177 175.043 176.117 0.171 0.000 1.063 54 I CA -1.200 60.156 61.300 0.093 0.000 1.033 54 I CB 2.308 40.324 38.000 0.027 0.000 1.230 54 I HN 0.628 nan 8.210 nan 0.000 0.447 55 K N 2.820 123.286 120.400 0.110 0.000 2.274 55 K HA 0.662 5.015 4.320 0.056 0.000 0.262 55 K C -0.894 175.731 176.600 0.041 0.000 0.961 55 K CA -0.699 55.650 56.287 0.104 0.000 0.833 55 K CB 2.136 34.698 32.500 0.104 0.000 1.102 55 K HN 0.669 nan 8.250 nan 0.000 0.436 56 V N 0.633 120.568 119.914 0.036 0.000 3.166 56 V HA 0.635 4.788 4.120 0.056 0.000 0.317 56 V C -0.596 175.479 176.094 -0.031 0.000 1.136 56 V CA -1.188 61.111 62.300 -0.002 0.000 1.035 56 V CB 1.768 33.606 31.823 0.026 0.000 1.110 56 V HN 0.686 nan 8.190 nan 0.000 0.450 57 R N 1.157 121.598 120.500 -0.099 0.000 2.346 57 R HA 0.478 4.852 4.340 0.056 0.000 0.311 57 R C -0.612 175.728 176.300 0.067 0.000 0.983 57 R CA -0.416 55.600 56.100 -0.141 0.000 0.880 57 R CB 1.613 31.579 30.300 -0.556 0.000 1.100 57 R HN 0.869 nan 8.270 nan 0.000 0.453 58 Q N 3.300 123.171 119.800 0.119 0.000 2.331 58 Q HA 0.202 4.575 4.340 0.056 0.000 0.257 58 Q C -1.441 174.575 176.000 0.026 0.000 0.957 58 Q CA -0.478 55.394 55.803 0.114 0.000 0.923 58 Q CB 0.669 29.464 28.738 0.095 0.000 1.212 58 Q HN 0.491 nan 8.270 nan 0.000 0.443 59 Y N 2.341 122.714 120.300 0.122 0.000 2.331 59 Y HA 0.332 4.916 4.550 0.058 0.000 0.338 59 Y C -0.520 175.420 175.900 0.068 0.000 0.992 59 Y CA -1.012 57.152 58.100 0.107 0.000 1.121 59 Y CB 1.369 39.883 38.460 0.089 0.000 1.184 59 Y HN 0.591 nan 8.280 nan 0.000 0.469 60 D N 1.410 121.922 120.400 0.186 0.000 2.228 60 D HA 0.319 4.992 4.640 0.056 0.000 0.247 60 D C -0.509 175.857 176.300 0.109 0.000 0.995 60 D CA -0.530 53.539 54.000 0.115 0.000 0.903 60 D CB 1.084 41.927 40.800 0.071 0.000 1.205 60 D HN 0.528 nan 8.370 nan 0.000 0.459 61 Q N -0.114 119.733 119.800 0.079 0.000 2.475 61 Q HA -0.158 4.216 4.340 0.056 0.000 0.280 61 Q C -0.579 175.461 176.000 0.067 0.000 1.234 61 Q CA 0.322 56.163 55.803 0.063 0.000 0.873 61 Q CB -0.968 27.802 28.738 0.054 0.000 1.256 61 Q HN 0.406 nan 8.270 nan 0.000 0.475 62 I N 1.396 122.009 120.570 0.072 0.000 2.337 62 I HA 0.144 4.347 4.170 0.056 0.000 0.291 62 I C 0.463 176.599 176.117 0.031 0.000 1.046 62 I CA -0.671 60.660 61.300 0.051 0.000 1.324 62 I CB 0.400 38.425 38.000 0.041 0.000 1.409 62 I HN 0.164 nan 8.210 nan 0.000 0.494 63 L N 9.032 130.269 121.223 0.024 0.000 2.367 63 L HA 0.383 4.757 4.340 0.056 0.000 0.275 63 L C -0.253 176.624 176.870 0.012 0.000 1.129 63 L CA 0.570 55.422 54.840 0.020 0.000 0.839 63 L CB 0.049 42.119 42.059 0.018 0.000 1.133 63 L HN 0.323 nan 8.230 nan 0.000 0.453 64 I N 4.594 125.172 120.570 0.014 0.000 2.499 64 I HA 0.339 4.543 4.170 0.056 0.000 0.288 64 I C -0.630 175.500 176.117 0.021 0.000 1.048 64 I CA -0.633 60.673 61.300 0.010 0.000 1.062 64 I CB 1.755 39.759 38.000 0.007 0.000 1.238 64 I HN 0.575 nan 8.210 nan 0.000 0.426 65 E N 6.241 126.453 120.200 0.020 0.000 2.081 65 E HA 0.470 4.854 4.350 0.056 0.000 0.281 65 E C -0.974 175.642 176.600 0.027 0.000 0.986 65 E CA -0.667 55.755 56.400 0.037 0.000 0.796 65 E CB 1.762 31.482 29.700 0.034 0.000 1.085 65 E HN 0.369 nan 8.360 nan 0.000 0.398 66 I N 1.662 122.247 120.570 0.025 0.000 2.396 66 I HA 0.029 4.233 4.170 0.056 0.000 0.292 66 I C 0.736 176.844 176.117 -0.014 0.000 0.999 66 I CA -0.471 60.817 61.300 -0.019 0.000 1.310 66 I CB 1.179 39.140 38.000 -0.064 0.000 1.404 66 I HN 0.696 nan 8.210 nan 0.000 0.496 67 C N 6.343 125.632 119.300 -0.018 0.000 3.349 67 C HA -0.176 4.317 4.460 0.056 0.000 0.252 67 C C 1.657 176.748 174.990 0.168 0.000 1.491 67 C CA 1.192 60.225 59.018 0.026 0.000 1.956 67 C CB -2.591 25.128 27.740 -0.034 0.000 1.306 67 C HN 1.306 nan 8.230 nan 0.000 0.545 68 G N -0.363 108.534 108.800 0.161 0.000 2.157 68 G HA2 -0.206 3.788 3.960 0.056 0.000 0.248 68 G HA3 -0.206 3.788 3.960 0.056 0.000 0.248 68 G C -0.286 174.740 174.900 0.211 0.000 0.979 68 G CA 0.504 45.702 45.100 0.163 0.000 0.650 68 G HN 0.828 nan 8.290 nan 0.000 0.529 69 H N 0.442 119.515 119.070 0.005 0.000 2.463 69 H HA 0.663 5.253 4.556 0.056 0.000 0.332 69 H C 0.471 175.802 175.328 0.005 0.000 1.127 69 H CA -0.440 55.611 56.048 0.005 0.000 1.238 69 H CB 1.021 30.787 29.762 0.006 0.000 1.478 69 H HN 0.267 nan 8.280 nan 0.000 0.499 70 K N 1.126 121.592 120.400 0.111 0.000 2.144 70 K HA 0.757 5.111 4.320 0.056 0.000 0.270 70 K C -0.625 176.016 176.600 0.069 0.000 1.005 70 K CA -0.568 55.760 56.287 0.069 0.000 0.932 70 K CB 1.304 33.827 32.500 0.038 0.000 1.021 70 K HN 0.737 nan 8.250 nan 0.000 0.462 71 A N 2.408 125.257 122.820 0.049 0.000 2.594 71 A HA 0.584 4.938 4.320 0.056 0.000 0.296 71 A C -1.523 176.080 177.584 0.032 0.000 1.061 71 A CA -0.715 51.347 52.037 0.041 0.000 0.689 71 A CB 1.004 20.028 19.000 0.040 0.000 1.280 71 A HN 0.617 nan 8.150 nan 0.000 0.406 72 I N 1.928 122.516 120.570 0.030 0.000 2.503 72 I HA 0.595 4.799 4.170 0.056 0.000 0.282 72 I C 0.411 176.548 176.117 0.033 0.000 1.059 72 I CA -0.152 61.166 61.300 0.031 0.000 1.081 72 I CB 1.835 39.853 38.000 0.030 0.000 1.210 72 I HN 0.972 nan 8.210 nan 0.000 0.450 73 G N 3.277 112.098 108.800 0.036 0.000 2.749 73 G HA2 0.457 4.451 3.960 0.056 0.000 0.300 73 G HA3 0.457 4.451 3.960 0.056 0.000 0.300 73 G C -1.135 173.798 174.900 0.054 0.000 1.352 73 G CA -0.361 44.763 45.100 0.040 0.000 0.789 73 G HN 0.243 nan 8.290 nan 0.000 0.509 74 T N 0.479 115.066 114.554 0.055 0.000 2.794 74 T HA 0.467 4.851 4.350 0.056 0.000 0.296 74 T C -0.352 174.389 174.700 0.070 0.000 0.949 74 T CA 0.086 62.230 62.100 0.073 0.000 1.101 74 T CB 1.195 70.101 68.868 0.063 0.000 0.905 74 T HN 0.354 nan 8.240 nan 0.000 0.516 75 V N 5.846 125.819 119.914 0.097 0.000 2.407 75 V HA 0.370 4.524 4.120 0.056 0.000 0.291 75 V C -0.164 176.014 176.094 0.140 0.000 1.018 75 V CA -0.823 61.529 62.300 0.086 0.000 0.842 75 V CB 1.361 33.214 31.823 0.051 0.000 0.996 75 V HN 0.725 nan 8.190 nan 0.000 0.426 76 L N 6.083 127.363 121.223 0.096 0.000 2.265 76 L HA 0.575 4.948 4.340 0.056 0.000 0.288 76 L C -0.459 176.449 176.870 0.063 0.000 1.058 76 L CA -0.574 54.322 54.840 0.094 0.000 0.809 76 L CB 1.315 43.410 42.059 0.061 0.000 1.179 76 L HN 0.314 nan 8.230 nan 0.000 0.429 77 V N 2.742 122.700 119.914 0.074 0.000 2.384 77 V HA 0.905 5.059 4.120 0.056 0.000 0.287 77 V C 0.494 176.571 176.094 -0.028 0.000 1.020 77 V CA -0.196 62.108 62.300 0.007 0.000 0.850 77 V CB 1.061 32.874 31.823 -0.017 0.000 0.987 77 V HN 1.006 nan 8.190 nan 0.000 0.436 78 G N 5.015 113.794 108.800 -0.035 0.000 2.578 78 G HA2 0.486 4.479 3.960 0.056 0.000 0.302 78 G HA3 0.486 4.479 3.960 0.056 0.000 0.302 78 G C -3.053 171.825 174.900 -0.037 0.000 1.243 78 G CA -0.498 44.577 45.100 -0.043 0.000 0.843 78 G HN 0.391 nan 8.290 nan 0.000 0.486 79 P HA 0.216 nan 4.420 nan 0.000 0.218 79 P C -0.012 177.273 177.300 -0.024 0.000 1.793 79 P CA 0.339 63.421 63.100 -0.030 0.000 0.941 79 P CB 0.045 31.726 31.700 -0.032 0.000 1.919 80 T N 1.521 116.062 114.554 -0.022 0.000 2.928 80 T HA 0.393 4.776 4.350 0.056 0.000 0.284 80 T C -1.208 173.480 174.700 -0.021 0.000 1.008 80 T CA -2.045 60.044 62.100 -0.018 0.000 1.057 80 T CB 0.902 69.762 68.868 -0.014 0.000 1.018 80 T HN 0.011 nan 8.240 nan 0.000 0.493 81 P HA 0.146 nan 4.420 nan 0.000 0.224 81 P C -0.235 177.054 177.300 -0.018 0.000 1.157 81 P CA 0.439 63.527 63.100 -0.019 0.000 0.799 81 P CB 0.116 31.805 31.700 -0.019 0.000 0.809 82 V N -0.231 119.673 119.914 -0.017 0.000 2.962 82 V HA 0.366 4.520 4.120 0.056 0.000 0.313 82 V C -0.315 175.769 176.094 -0.017 0.000 1.099 82 V CA -1.121 61.169 62.300 -0.016 0.000 0.971 82 V CB 1.853 33.667 31.823 -0.016 0.000 1.028 82 V HN -0.155 nan 8.190 nan 0.000 0.430 83 N N 2.992 121.682 118.700 -0.017 0.000 2.401 83 N HA 0.377 5.151 4.740 0.056 0.000 0.255 83 N C -0.852 174.649 175.510 -0.016 0.000 1.110 83 N CA -0.264 52.775 53.050 -0.018 0.000 0.949 83 N CB 0.894 39.369 38.487 -0.020 0.000 1.110 83 N HN 0.449 nan 8.380 nan 0.000 0.490 84 I N 4.171 124.734 120.570 -0.013 0.000 2.321 84 I HA 0.327 4.530 4.170 0.056 0.000 0.291 84 I C 0.267 176.378 176.117 -0.010 0.000 0.998 84 I CA -0.661 60.632 61.300 -0.011 0.000 1.227 84 I CB 0.833 38.828 38.000 -0.007 0.000 1.368 84 I HN 0.228 nan 8.210 nan 0.000 0.466 85 I N 6.012 126.575 120.570 -0.012 0.000 2.354 85 I HA 0.441 4.645 4.170 0.056 0.000 0.286 85 I C 0.729 176.840 176.117 -0.009 0.000 1.007 85 I CA -0.140 61.153 61.300 -0.011 0.000 1.167 85 I CB 0.976 38.966 38.000 -0.018 0.000 1.320 85 I HN 0.558 nan 8.210 nan 0.000 0.458 86 G N 5.345 114.143 108.800 -0.003 0.000 2.642 86 G HA2 0.423 4.417 3.960 0.056 0.000 0.291 86 G HA3 0.423 4.417 3.960 0.056 0.000 0.291 86 G C 0.809 175.710 174.900 0.001 0.000 1.345 86 G CA -0.567 44.532 45.100 -0.002 0.000 1.043 86 G HN 0.581 nan 8.290 nan 0.000 0.528 87 R N 0.234 120.736 120.500 0.003 0.000 2.159 87 R HA -0.150 4.223 4.340 0.056 0.000 0.237 87 R C 2.311 178.616 176.300 0.009 0.000 1.131 87 R CA 1.517 57.621 56.100 0.006 0.000 0.982 87 R CB -0.260 30.044 30.300 0.007 0.000 0.868 87 R HN 0.653 nan 8.270 nan 0.000 0.453 88 N N 1.488 120.195 118.700 0.012 0.000 2.149 88 N HA -0.200 4.573 4.740 0.056 0.000 0.188 88 N C 1.534 177.054 175.510 0.015 0.000 1.019 88 N CA 1.613 54.673 53.050 0.015 0.000 0.857 88 N CB -0.322 38.176 38.487 0.019 0.000 0.997 88 N HN 0.312 nan 8.380 nan 0.000 0.426 89 L N -0.097 121.133 121.223 0.012 0.000 2.286 89 L HA 0.183 4.556 4.340 0.056 0.000 0.203 89 L C 2.509 179.382 176.870 0.005 0.000 1.068 89 L CA 0.099 54.945 54.840 0.010 0.000 0.811 89 L CB -0.383 41.680 42.059 0.007 0.000 0.989 89 L HN 0.014 nan 8.230 nan 0.000 0.467 90 L N 0.461 121.684 121.223 -0.001 0.000 2.123 90 L HA -0.309 4.065 4.340 0.056 0.000 0.217 90 L C 2.713 179.585 176.870 0.003 0.000 1.081 90 L CA 2.217 57.053 54.840 -0.006 0.000 0.772 90 L CB -1.189 40.866 42.059 -0.006 0.000 0.890 90 L HN 0.524 nan 8.230 nan 0.000 0.437 91 T N -4.405 110.155 114.554 0.011 0.000 2.942 91 T HA -0.129 4.255 4.350 0.056 0.000 0.265 91 T C 1.746 176.461 174.700 0.024 0.000 1.062 91 T CA 0.545 62.655 62.100 0.017 0.000 1.139 91 T CB -0.137 68.740 68.868 0.016 0.000 0.883 91 T HN 0.367 nan 8.240 nan 0.000 0.468 92 Q N 1.163 120.978 119.800 0.026 0.000 2.050 92 Q HA -0.015 4.358 4.340 0.056 0.000 0.202 92 Q C 2.264 178.297 176.000 0.055 0.000 0.980 92 Q CA 1.747 57.572 55.803 0.036 0.000 0.840 92 Q CB -0.529 28.230 28.738 0.034 0.000 0.898 92 Q HN 0.831 nan 8.270 nan 0.000 0.424 93 I N -3.269 117.332 120.570 0.051 0.000 3.735 93 I HA 0.320 4.524 4.170 0.056 0.000 0.310 93 I C 0.827 177.003 176.117 0.099 0.000 1.270 93 I CA 0.573 61.928 61.300 0.092 0.000 1.207 93 I CB -0.078 37.902 38.000 -0.034 0.000 1.013 93 I HN 0.139 nan 8.210 nan 0.000 0.452 94 G N 0.831 109.668 108.800 0.060 0.000 2.256 94 G HA2 -0.273 3.721 3.960 0.056 0.000 0.272 94 G HA3 -0.273 3.721 3.960 0.056 0.000 0.272 94 G C 0.134 175.054 174.900 0.033 0.000 1.076 94 G CA 0.005 45.136 45.100 0.051 0.000 0.882 94 G HN 0.556 nan 8.290 nan 0.000 0.497 95 C N 1.146 120.455 119.300 0.015 0.000 2.536 95 C HA 0.856 5.350 4.460 0.056 0.000 0.396 95 C C 1.167 176.167 174.990 0.016 0.000 1.279 95 C CA 0.810 59.833 59.018 0.008 0.000 2.148 95 C CB 0.159 27.895 27.740 -0.007 0.000 2.584 95 C HN 1.123 nan 8.230 nan 0.000 0.579 96 T N 3.481 118.047 114.554 0.020 0.000 2.896 96 T HA 0.617 5.000 4.350 0.056 0.000 0.297 96 T C -1.072 173.652 174.700 0.039 0.000 1.108 96 T CA -0.771 61.347 62.100 0.029 0.000 1.004 96 T CB 0.896 69.781 68.868 0.028 0.000 1.159 96 T HN 0.525 nan 8.240 nan 0.000 0.499 97 L N 2.274 123.532 121.223 0.058 0.000 2.307 97 L HA 0.563 4.937 4.340 0.056 0.000 0.284 97 L C -0.240 176.705 176.870 0.125 0.000 1.023 97 L CA -0.913 53.985 54.840 0.097 0.000 0.810 97 L CB 1.159 43.293 42.059 0.124 0.000 1.231 97 L HN 0.677 nan 8.230 nan 0.000 0.423 98 N N 4.547 123.333 118.700 0.144 0.000 2.352 98 N HA 0.641 5.414 4.740 0.056 0.000 0.291 98 N C -1.102 174.543 175.510 0.226 0.000 1.040 98 N CA -0.286 52.833 53.050 0.115 0.000 0.864 98 N CB 2.856 41.379 38.487 0.060 0.000 1.440 98 N HN 0.452 nan 8.380 nan 0.000 0.483 99 F N 0.000 119.951 119.950 0.002 0.000 2.286 99 F HA 0.000 4.561 4.527 0.056 0.000 0.279 99 F CA 0.000 58.001 58.000 0.002 0.000 1.383 99 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574