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 1pil_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIDAIIKP FKLDDVREAL AEVGITGMTV TEVKGFGRQK GHTELYRGAE DATA SEQUENCE YMVDFLPKVK IEIVVPDDIV DTCVDTIIRT AQTGKIGDGK IFVFDVARVI DATA SEQUENCE RIRTGEEDDA AI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 K N 1.542 121.963 120.400 0.036 0.000 2.477 2 K HA 0.586 4.903 4.320 -0.004 0.000 0.255 2 K C -1.534 175.105 176.600 0.065 0.000 0.952 2 K CA -0.786 55.530 56.287 0.049 0.000 0.826 2 K CB 2.948 35.462 32.500 0.023 0.000 1.331 2 K HN 0.615 nan 8.250 nan 0.000 0.437 3 K N 2.463 122.931 120.400 0.112 0.000 2.182 3 K HA 0.483 4.800 4.320 -0.004 0.000 0.262 3 K C -0.768 175.911 176.600 0.131 0.000 0.957 3 K CA -0.502 55.877 56.287 0.152 0.000 0.842 3 K CB 0.826 33.478 32.500 0.253 0.000 1.099 3 K HN 0.521 nan 8.250 nan 0.000 0.438 4 I N 3.249 123.879 120.570 0.099 0.000 2.378 4 I HA 0.186 4.354 4.170 -0.004 0.000 0.291 4 I C -1.062 175.125 176.117 0.117 0.000 0.992 4 I CA -0.804 60.528 61.300 0.052 0.000 1.154 4 I CB 1.879 39.880 38.000 0.003 0.000 1.315 4 I HN 0.557 nan 8.210 nan 0.000 0.448 5 D N 6.069 126.563 120.400 0.158 0.000 2.461 5 D HA 0.527 5.165 4.640 -0.004 0.000 0.240 5 D C -0.512 175.861 176.300 0.121 0.000 1.094 5 D CA -0.057 54.089 54.000 0.243 0.000 0.868 5 D CB 1.793 42.909 40.800 0.527 0.000 1.062 5 D HN 0.537 nan 8.370 nan 0.000 0.530 6 A N 2.493 125.340 122.820 0.045 0.000 2.303 6 A HA 0.624 4.942 4.320 -0.004 0.000 0.320 6 A C -0.588 177.002 177.584 0.010 0.000 1.192 6 A CA -0.614 51.400 52.037 -0.038 0.000 0.821 6 A CB 0.295 19.259 19.000 -0.060 0.000 1.188 6 A HN 0.450 nan 8.150 nan 0.000 0.492 7 I N 4.442 125.015 120.570 0.005 0.000 2.337 7 I HA 0.328 4.496 4.170 -0.004 0.000 0.285 7 I C 0.259 176.379 176.117 0.005 0.000 1.041 7 I CA 0.080 61.407 61.300 0.044 0.000 1.199 7 I CB 0.594 38.659 38.000 0.107 0.000 1.370 7 I HN 0.644 nan 8.210 nan 0.000 0.470 8 I N 1.746 122.315 120.570 -0.002 0.000 3.205 8 I HA 0.584 4.752 4.170 -0.004 0.000 0.310 8 I C -0.100 176.023 176.117 0.011 0.000 1.089 8 I CA -1.216 60.073 61.300 -0.018 0.000 1.023 8 I CB 0.980 38.947 38.000 -0.055 0.000 1.269 8 I HN 0.218 nan 8.210 nan 0.000 0.512 9 K N 1.878 122.287 120.400 0.014 0.000 2.322 9 K HA 0.230 4.547 4.320 -0.004 0.000 0.283 9 K C -1.908 174.745 176.600 0.088 0.000 1.042 9 K CA -1.212 55.138 56.287 0.105 0.000 0.958 9 K CB 0.857 33.496 32.500 0.232 0.000 0.984 9 K HN 0.362 nan 8.250 nan 0.000 0.473 10 P HA -0.200 nan 4.420 nan 0.000 0.218 10 P C 0.747 178.138 177.300 0.150 0.000 1.146 10 P CA 1.216 64.388 63.100 0.119 0.000 0.820 10 P CB 0.010 31.780 31.700 0.117 0.000 0.778 11 F N -1.792 118.160 119.950 0.003 0.000 2.780 11 F HA 0.212 4.738 4.527 -0.002 0.000 0.299 11 F C 1.281 177.081 175.800 0.001 0.000 1.146 11 F CA 0.452 58.453 58.000 0.002 0.000 1.428 11 F CB -0.666 38.335 39.000 0.002 0.000 1.115 11 F HN -0.267 nan 8.300 nan 0.000 0.583 12 K N 1.100 121.182 120.400 -0.529 0.000 2.356 12 K HA 0.137 4.455 4.320 -0.004 0.000 0.195 12 K C 2.153 178.626 176.600 -0.210 0.000 1.037 12 K CA 0.230 56.226 56.287 -0.485 0.000 1.014 12 K CB -0.705 31.519 32.500 -0.461 0.000 0.815 12 K HN 0.422 nan 8.250 nan 0.000 0.507 13 L N 1.723 122.873 121.223 -0.122 0.000 2.054 13 L HA -0.342 3.996 4.340 -0.004 0.000 0.220 13 L C 1.115 177.954 176.870 -0.050 0.000 1.081 13 L CA 2.107 56.910 54.840 -0.061 0.000 0.780 13 L CB -0.290 41.757 42.059 -0.021 0.000 0.893 13 L HN 0.208 nan 8.230 nan 0.000 0.438 14 D N -0.460 119.914 120.400 -0.043 0.000 2.117 14 D HA -0.191 4.446 4.640 -0.004 0.000 0.198 14 D C 1.829 178.105 176.300 -0.039 0.000 0.982 14 D CA 1.431 55.414 54.000 -0.028 0.000 0.828 14 D CB -0.189 40.605 40.800 -0.011 0.000 0.967 14 D HN 0.439 nan 8.370 nan 0.000 0.464 15 D N 0.389 120.752 120.400 -0.062 0.000 2.144 15 D HA -0.097 4.540 4.640 -0.004 0.000 0.199 15 D C 2.174 178.438 176.300 -0.061 0.000 0.984 15 D CA 0.706 54.668 54.000 -0.064 0.000 0.834 15 D CB 0.036 40.780 40.800 -0.093 0.000 0.955 15 D HN 0.153 nan 8.370 nan 0.000 0.465 16 V N 1.134 121.006 119.914 -0.071 0.000 2.302 16 V HA -0.172 3.946 4.120 -0.004 0.000 0.243 16 V C 2.602 178.672 176.094 -0.040 0.000 1.036 16 V CA 1.227 63.491 62.300 -0.060 0.000 1.020 16 V CB -0.521 31.261 31.823 -0.067 0.000 0.657 16 V HN 0.051 nan 8.190 nan 0.000 0.453 17 R N 0.260 120.740 120.500 -0.034 0.000 2.117 17 R HA -0.259 4.079 4.340 -0.004 0.000 0.243 17 R C 2.374 178.663 176.300 -0.018 0.000 1.143 17 R CA 2.258 58.345 56.100 -0.021 0.000 0.968 17 R CB -0.248 30.042 30.300 -0.016 0.000 0.863 17 R HN 0.725 nan 8.270 nan 0.000 0.444 18 E N -0.415 119.772 120.200 -0.021 0.000 2.046 18 E HA -0.154 4.194 4.350 -0.004 0.000 0.190 18 E C 1.789 178.378 176.600 -0.018 0.000 0.982 18 E CA 1.026 57.416 56.400 -0.017 0.000 0.800 18 E CB -0.139 29.551 29.700 -0.017 0.000 0.756 18 E HN 0.450 nan 8.360 nan 0.000 0.449 19 A N 1.212 124.018 122.820 -0.024 0.000 1.933 19 A HA -0.122 4.195 4.320 -0.004 0.000 0.218 19 A C 2.197 179.769 177.584 -0.020 0.000 1.175 19 A CA 1.121 53.144 52.037 -0.024 0.000 0.628 19 A CB -0.575 18.407 19.000 -0.031 0.000 0.814 19 A HN 0.335 nan 8.150 nan 0.000 0.444 20 L N -1.097 120.114 121.223 -0.020 0.000 2.240 20 L HA -0.073 4.265 4.340 -0.004 0.000 0.211 20 L C 2.954 179.817 176.870 -0.012 0.000 1.106 20 L CA 0.698 55.528 54.840 -0.016 0.000 0.793 20 L CB -0.479 41.571 42.059 -0.016 0.000 0.927 20 L HN 0.418 nan 8.230 nan 0.000 0.446 21 A N -0.120 122.693 122.820 -0.011 0.000 1.969 21 A HA -0.153 4.165 4.320 -0.004 0.000 0.218 21 A C 2.213 179.792 177.584 -0.008 0.000 1.169 21 A CA 1.214 53.246 52.037 -0.008 0.000 0.635 21 A CB -0.197 18.798 19.000 -0.008 0.000 0.810 21 A HN 0.333 nan 8.150 nan 0.000 0.445 22 E N -0.021 120.173 120.200 -0.010 0.000 2.107 22 E HA -0.104 4.244 4.350 -0.004 0.000 0.191 22 E C 1.986 178.581 176.600 -0.008 0.000 0.982 22 E CA 1.552 57.947 56.400 -0.009 0.000 0.809 22 E CB -0.592 29.102 29.700 -0.010 0.000 0.756 22 E HN 0.631 nan 8.360 nan 0.000 0.459 23 V N -1.677 118.231 119.914 -0.010 0.000 3.623 23 V HA 0.288 4.405 4.120 -0.004 0.000 0.274 23 V C 1.227 177.317 176.094 -0.007 0.000 1.244 23 V CA 0.910 63.205 62.300 -0.009 0.000 1.182 23 V CB -0.718 31.098 31.823 -0.012 0.000 0.925 23 V HN 0.291 nan 8.190 nan 0.000 0.462 24 G N 0.143 108.939 108.800 -0.006 0.000 2.157 24 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.248 24 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.248 24 G C -0.260 174.638 174.900 -0.003 0.000 0.979 24 G CA 0.128 45.225 45.100 -0.004 0.000 0.650 24 G HN 0.544 nan 8.290 nan 0.000 0.529 25 I N 1.273 121.841 120.570 -0.004 0.000 2.474 25 I HA 0.605 4.772 4.170 -0.004 0.000 0.287 25 I C 0.777 176.893 176.117 -0.001 0.000 1.048 25 I CA 0.354 61.653 61.300 -0.002 0.000 1.383 25 I CB 1.763 39.761 38.000 -0.003 0.000 1.412 25 I HN 0.126 nan 8.210 nan 0.000 0.531 26 T N 4.234 118.789 114.554 0.001 0.000 2.893 26 T HA 0.706 5.053 4.350 -0.004 0.000 0.293 26 T C -0.513 174.190 174.700 0.004 0.000 1.027 26 T CA -0.007 62.094 62.100 0.002 0.000 0.988 26 T CB 0.939 69.808 68.868 0.002 0.000 1.043 26 T HN 1.186 nan 8.240 nan 0.000 0.461 27 G N 3.437 112.240 108.800 0.004 0.000 3.399 27 G HA2 0.061 4.019 3.960 -0.004 0.000 0.685 27 G HA3 0.061 4.019 3.960 -0.004 0.000 0.685 27 G C -0.741 174.164 174.900 0.008 0.000 0.952 27 G CA -0.009 45.095 45.100 0.007 0.000 0.793 27 G HN 1.061 nan 8.290 nan 0.000 0.492 28 M N 2.320 121.926 119.600 0.009 0.000 2.414 28 M HA 0.690 5.167 4.480 -0.004 0.000 0.287 28 M C -0.322 175.985 176.300 0.012 0.000 1.181 28 M CA -0.359 54.947 55.300 0.011 0.000 0.933 28 M CB 2.334 34.938 32.600 0.006 0.000 1.732 28 M HN 1.227 nan 8.290 nan 0.000 0.486 29 T N 1.197 115.761 114.554 0.016 0.000 2.841 29 T HA 0.722 5.069 4.350 -0.004 0.000 0.285 29 T C -0.912 173.799 174.700 0.019 0.000 0.991 29 T CA -0.739 61.370 62.100 0.016 0.000 0.966 29 T CB 1.596 70.474 68.868 0.017 0.000 0.962 29 T HN 0.399 nan 8.240 nan 0.000 0.438 30 V N 3.399 123.322 119.914 0.015 0.000 2.417 30 V HA 0.596 4.713 4.120 -0.004 0.000 0.291 30 V C 0.162 176.266 176.094 0.016 0.000 1.024 30 V CA -0.548 61.762 62.300 0.016 0.000 0.861 30 V CB 1.782 33.612 31.823 0.013 0.000 0.985 30 V HN 1.135 nan 8.190 nan 0.000 0.436 31 T N 4.143 118.709 114.554 0.020 0.000 2.829 31 T HA 0.453 4.800 4.350 -0.004 0.000 0.280 31 T C -0.447 174.262 174.700 0.015 0.000 0.999 31 T CA -0.602 61.508 62.100 0.016 0.000 0.983 31 T CB 1.482 70.362 68.868 0.019 0.000 0.968 31 T HN 0.687 nan 8.240 nan 0.000 0.446 32 E N 1.977 122.181 120.200 0.006 0.000 2.115 32 E HA 0.498 4.846 4.350 -0.004 0.000 0.282 32 E C -0.047 176.545 176.600 -0.013 0.000 0.987 32 E CA -0.677 55.724 56.400 0.002 0.000 0.797 32 E CB 1.103 30.804 29.700 0.000 0.000 1.086 32 E HN 0.492 nan 8.360 nan 0.000 0.397 33 V N 0.089 119.996 119.914 -0.013 0.000 3.158 33 V HA 0.558 4.675 4.120 -0.004 0.000 0.315 33 V C -0.647 175.401 176.094 -0.076 0.000 1.148 33 V CA -1.196 61.086 62.300 -0.030 0.000 1.042 33 V CB 1.993 33.822 31.823 0.009 0.000 1.101 33 V HN 0.366 nan 8.190 nan 0.000 0.448 34 K N 1.732 122.056 120.400 -0.127 0.000 2.240 34 K HA 0.576 4.894 4.320 -0.004 0.000 0.271 34 K C 0.056 176.528 176.600 -0.213 0.000 1.018 34 K CA 0.109 56.229 56.287 -0.279 0.000 0.874 34 K CB 1.506 33.710 32.500 -0.493 0.000 1.098 34 K HN 1.130 nan 8.250 nan 0.000 0.458 35 G N 2.509 111.180 108.800 -0.214 0.000 2.332 35 G HA2 0.561 4.519 3.960 -0.004 0.000 0.310 35 G HA3 0.561 4.519 3.960 -0.004 0.000 0.310 35 G C -1.075 173.668 174.900 -0.261 0.000 1.123 35 G CA -0.361 44.671 45.100 -0.112 0.000 0.873 35 G HN 0.315 nan 8.290 nan 0.000 0.460 36 F N 1.171 121.180 119.950 0.097 0.000 2.493 36 F HA 0.690 5.215 4.527 -0.004 0.000 0.329 36 F C 0.736 176.577 175.800 0.068 0.000 1.126 36 F CA 0.188 58.241 58.000 0.088 0.000 0.937 36 F CB 2.206 41.261 39.000 0.092 0.000 1.146 36 F HN 1.068 nan 8.300 nan 0.000 0.442 37 G N 2.576 111.515 108.800 0.232 0.000 2.712 37 G HA2 -0.016 3.942 3.960 -0.004 0.000 0.683 37 G HA3 -0.016 3.942 3.960 -0.004 0.000 0.683 37 G C -0.687 174.277 174.900 0.107 0.000 1.320 37 G CA -1.253 43.938 45.100 0.153 0.000 0.847 37 G HN 0.797 nan 8.290 nan 0.000 0.553 38 R N -0.614 119.945 120.500 0.099 0.000 3.059 38 R HA -0.144 4.194 4.340 -0.004 0.000 0.251 38 R C 0.229 176.578 176.300 0.082 0.000 0.886 38 R CA 1.730 57.883 56.100 0.087 0.000 0.634 38 R CB -1.586 28.762 30.300 0.081 0.000 1.282 38 R HN 1.122 nan 8.270 nan 0.000 0.487 39 Q N 0.488 120.348 119.800 0.101 0.000 2.389 39 Q HA 0.351 4.689 4.340 -0.004 0.000 0.277 39 Q C -0.628 175.465 176.000 0.154 0.000 1.082 39 Q CA -0.860 55.013 55.803 0.116 0.000 0.810 39 Q CB 2.635 31.435 28.738 0.102 0.000 1.374 39 Q HN 0.280 nan 8.270 nan 0.000 0.422 40 K N 0.339 120.808 120.400 0.115 0.000 2.436 40 K HA 0.151 4.469 4.320 -0.004 0.000 0.275 40 K C 0.753 177.375 176.600 0.036 0.000 0.999 40 K CA 1.627 57.954 56.287 0.067 0.000 0.980 40 K CB 0.012 32.533 32.500 0.035 0.000 0.919 40 K HN 0.852 nan 8.250 nan 0.000 0.484 41 G N 2.363 111.137 108.800 -0.044 0.000 2.245 41 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.264 41 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.264 41 G C -0.318 174.403 174.900 -0.297 0.000 0.985 41 G CA 0.729 45.720 45.100 -0.182 0.000 0.625 41 G HN 0.794 nan 8.290 nan 0.000 0.536 42 H N -0.879 118.199 119.070 0.012 0.000 2.670 42 H HA 0.671 5.224 4.556 -0.004 0.000 0.361 42 H C 0.726 176.071 175.328 0.030 0.000 1.169 42 H CA 0.119 56.179 56.048 0.021 0.000 1.198 42 H CB 1.953 31.730 29.762 0.025 0.000 1.700 42 H HN 0.272 nan 8.280 nan 0.000 0.542 43 T N -1.421 113.235 114.554 0.171 0.000 3.641 43 T HA 0.120 4.467 4.350 -0.004 0.000 0.313 43 T C -0.569 174.196 174.700 0.109 0.000 0.952 43 T CA -0.750 61.416 62.100 0.111 0.000 1.004 43 T CB -0.062 68.848 68.868 0.070 0.000 1.209 43 T HN 0.677 nan 8.240 nan 0.000 0.493 44 E N 1.039 121.320 120.200 0.135 0.000 2.290 44 E HA 0.551 4.899 4.350 -0.004 0.000 0.274 44 E C -1.506 175.162 176.600 0.114 0.000 0.889 44 E CA -0.928 55.542 56.400 0.118 0.000 0.760 44 E CB 2.334 32.104 29.700 0.118 0.000 1.206 44 E HN 0.270 nan 8.360 nan 0.000 0.419 45 L N 3.337 124.634 121.223 0.123 0.000 2.416 45 L HA 0.300 4.638 4.340 -0.004 0.000 0.262 45 L C 0.746 177.734 176.870 0.196 0.000 1.093 45 L CA -0.239 54.688 54.840 0.146 0.000 0.801 45 L CB 0.530 42.671 42.059 0.136 0.000 1.191 45 L HN 0.841 nan 8.230 nan 0.000 0.459 46 Y N 1.953 122.272 120.300 0.032 0.000 2.736 46 Y HA -0.520 4.027 4.550 -0.004 0.000 0.479 46 Y C 1.844 177.763 175.900 0.032 0.000 1.110 46 Y CA 2.682 60.781 58.100 -0.002 0.000 2.900 46 Y CB -0.854 37.590 38.460 -0.027 0.000 1.048 46 Y HN 0.834 nan 8.280 nan 0.000 0.588 47 R N -0.084 120.425 120.500 0.016 0.000 4.021 47 R HA -0.298 4.039 4.340 -0.004 0.000 0.448 47 R C 1.544 177.754 176.300 -0.149 0.000 0.916 47 R CA 2.702 58.783 56.100 -0.031 0.000 1.618 47 R CB -1.690 28.599 30.300 -0.018 0.000 2.271 47 R HN 1.930 nan 8.270 nan 0.000 0.507 48 G N -1.921 106.554 108.800 -0.542 0.000 4.039 48 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.220 48 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.220 48 G C 0.812 175.560 174.900 -0.254 0.000 1.391 48 G CA 2.211 47.072 45.100 -0.399 0.000 0.920 48 G HN 1.682 nan 8.290 nan 0.000 0.599 49 A N -1.190 121.554 122.820 -0.127 0.000 1.345 49 A HA -0.361 3.957 4.320 -0.004 0.000 0.222 49 A C 1.709 179.289 177.584 -0.006 0.000 0.343 49 A CA 3.963 55.964 52.037 -0.060 0.000 1.095 49 A CB -1.644 17.302 19.000 -0.091 0.000 1.469 49 A HN 2.538 nan 8.150 nan 0.000 0.722 50 E N -4.630 115.541 120.200 -0.048 0.000 4.120 50 E HA -0.354 3.993 4.350 -0.004 0.000 0.179 50 E C 1.035 177.518 176.600 -0.194 0.000 1.167 50 E CA 2.110 58.474 56.400 -0.061 0.000 2.466 50 E CB -1.533 28.219 29.700 0.087 0.000 1.740 50 E HN 1.089 nan 8.360 nan 0.000 0.469 51 Y N 0.225 120.511 120.300 -0.023 0.000 2.498 51 Y HA 0.424 4.971 4.550 -0.004 0.000 0.259 51 Y C 1.328 177.206 175.900 -0.035 0.000 1.086 51 Y CA 0.358 58.446 58.100 -0.021 0.000 1.287 51 Y CB 0.512 38.963 38.460 -0.015 0.000 1.146 51 Y HN 0.029 nan 8.280 nan 0.000 0.523 52 M N 0.632 120.274 119.600 0.070 0.000 2.291 52 M HA 0.373 4.850 4.480 -0.004 0.000 0.324 52 M C -0.157 176.094 176.300 -0.082 0.000 1.148 52 M CA -0.869 54.428 55.300 -0.006 0.000 1.104 52 M CB 1.305 33.906 32.600 0.001 0.000 1.483 52 M HN -0.112 nan 8.290 nan 0.000 0.467 53 V N -1.453 118.356 119.914 -0.175 0.000 2.834 53 V HA 0.435 4.552 4.120 -0.004 0.000 0.313 53 V C -0.649 175.256 176.094 -0.315 0.000 1.060 53 V CA -0.488 61.629 62.300 -0.305 0.000 0.989 53 V CB 1.732 33.134 31.823 -0.701 0.000 1.041 53 V HN 0.889 nan 8.190 nan 0.000 0.459 54 D N 0.946 121.232 120.400 -0.190 0.000 2.398 54 D HA 0.288 4.926 4.640 -0.004 0.000 0.210 54 D C -0.038 176.209 176.300 -0.088 0.000 1.094 54 D CA 0.151 54.114 54.000 -0.062 0.000 0.839 54 D CB 0.237 41.128 40.800 0.152 0.000 0.963 54 D HN 0.669 nan 8.370 nan 0.000 0.506 55 F N -0.311 119.489 119.950 -0.250 0.000 2.483 55 F HA 0.623 5.148 4.527 -0.005 0.000 0.329 55 F C -0.792 174.804 175.800 -0.339 0.000 1.064 55 F CA -1.341 56.286 58.000 -0.622 0.000 0.986 55 F CB 0.794 39.177 39.000 -1.029 0.000 1.218 55 F HN -0.398 nan 8.300 nan 0.000 0.484 56 L N 3.634 124.804 121.223 -0.088 0.000 2.325 56 L HA 0.456 4.793 4.340 -0.004 0.000 0.281 56 L C -2.422 174.478 176.870 0.049 0.000 1.004 56 L CA -2.305 52.521 54.840 -0.023 0.000 0.823 56 L CB 1.375 43.413 42.059 -0.034 0.000 1.236 56 L HN 0.497 nan 8.230 nan 0.000 0.415 57 P HA 0.142 nan 4.420 nan 0.000 0.265 57 P C -0.491 176.835 177.300 0.042 0.000 1.193 57 P CA -0.087 63.057 63.100 0.073 0.000 0.765 57 P CB 1.345 33.099 31.700 0.089 0.000 0.823 58 K N 1.612 122.025 120.400 0.023 0.000 2.349 58 K HA 0.644 4.961 4.320 -0.004 0.000 0.243 58 K C -0.843 175.776 176.600 0.032 0.000 1.058 58 K CA -1.151 55.157 56.287 0.035 0.000 0.871 58 K CB 1.761 34.282 32.500 0.035 0.000 1.337 58 K HN 0.145 nan 8.250 nan 0.000 0.469 59 V N 1.563 121.498 119.914 0.035 0.000 2.483 59 V HA 0.289 4.407 4.120 -0.004 0.000 0.297 59 V C -0.475 175.638 176.094 0.032 0.000 1.027 59 V CA -0.847 61.471 62.300 0.029 0.000 0.855 59 V CB 1.823 33.661 31.823 0.024 0.000 0.995 59 V HN 0.487 nan 8.190 nan 0.000 0.424 60 K N 5.779 126.201 120.400 0.038 0.000 2.213 60 K HA 0.635 4.952 4.320 -0.004 0.000 0.270 60 K C -1.117 175.510 176.600 0.044 0.000 1.002 60 K CA -0.472 55.847 56.287 0.053 0.000 0.868 60 K CB 1.241 33.782 32.500 0.070 0.000 1.093 60 K HN 0.589 nan 8.250 nan 0.000 0.454 61 I N 2.924 123.520 120.570 0.043 0.000 2.460 61 I HA 0.287 4.455 4.170 -0.004 0.000 0.298 61 I C -0.296 175.854 176.117 0.055 0.000 0.989 61 I CA -0.669 60.651 61.300 0.034 0.000 1.173 61 I CB 1.852 39.861 38.000 0.014 0.000 1.338 61 I HN 0.516 nan 8.210 nan 0.000 0.456 62 E N 6.419 126.649 120.200 0.051 0.000 2.256 62 E HA 0.683 5.031 4.350 -0.004 0.000 0.268 62 E C -1.270 175.360 176.600 0.050 0.000 0.877 62 E CA -0.622 55.818 56.400 0.067 0.000 0.757 62 E CB 2.997 32.737 29.700 0.068 0.000 1.183 62 E HN 0.514 nan 8.360 nan 0.000 0.418 63 I N -0.338 120.266 120.570 0.056 0.000 2.722 63 I HA 0.561 4.729 4.170 -0.004 0.000 0.292 63 I C -0.861 175.285 176.117 0.049 0.000 1.267 63 I CA -1.282 60.042 61.300 0.040 0.000 1.036 63 I CB 1.593 39.608 38.000 0.024 0.000 1.281 63 I HN 0.298 nan 8.210 nan 0.000 0.423 64 V N 3.902 123.840 119.914 0.041 0.000 2.483 64 V HA 0.905 5.023 4.120 -0.004 0.000 0.295 64 V C -0.644 175.467 176.094 0.028 0.000 1.035 64 V CA -0.456 61.870 62.300 0.043 0.000 0.896 64 V CB 1.552 33.400 31.823 0.043 0.000 0.986 64 V HN 0.787 nan 8.190 nan 0.000 0.447 65 V N 4.568 124.497 119.914 0.025 0.000 3.216 65 V HA 0.654 4.771 4.120 -0.004 0.000 0.302 65 V C -2.656 173.446 176.094 0.014 0.000 1.286 65 V CA -2.008 60.301 62.300 0.015 0.000 1.048 65 V CB 3.164 34.993 31.823 0.010 0.000 1.081 65 V HN 0.920 nan 8.190 nan 0.000 0.442 66 P HA 0.244 nan 4.420 nan 0.000 0.272 66 P C -0.285 177.019 177.300 0.006 0.000 1.223 66 P CA 0.005 63.109 63.100 0.008 0.000 0.784 66 P CB 0.526 32.229 31.700 0.005 0.000 0.923 67 D N 0.716 121.120 120.400 0.006 0.000 2.123 67 D HA -0.178 4.459 4.640 -0.004 0.000 0.196 67 D C 1.175 177.474 176.300 -0.001 0.000 0.992 67 D CA 1.479 55.480 54.000 0.003 0.000 0.833 67 D CB -0.543 40.259 40.800 0.005 0.000 0.954 67 D HN 0.468 nan 8.370 nan 0.000 0.455 68 D N 0.563 120.963 120.400 -0.001 0.000 2.133 68 D HA -0.159 4.479 4.640 -0.004 0.000 0.195 68 D C 2.081 178.378 176.300 -0.005 0.000 0.997 68 D CA 0.574 54.572 54.000 -0.003 0.000 0.840 68 D CB -0.085 40.714 40.800 -0.001 0.000 0.947 68 D HN 0.287 nan 8.370 nan 0.000 0.452 69 I N 0.989 121.556 120.570 -0.004 0.000 3.684 69 I HA -0.113 4.054 4.170 -0.004 0.000 0.304 69 I C 1.862 177.973 176.117 -0.010 0.000 1.278 69 I CA 0.128 61.424 61.300 -0.007 0.000 1.272 69 I CB 0.208 38.205 38.000 -0.005 0.000 1.029 69 I HN -0.240 nan 8.210 nan 0.000 0.458 70 V N 1.578 121.486 119.914 -0.010 0.000 2.250 70 V HA -0.366 3.752 4.120 -0.004 0.000 0.250 70 V C 1.844 177.925 176.094 -0.023 0.000 1.060 70 V CA 2.564 64.854 62.300 -0.016 0.000 1.030 70 V CB -0.722 31.092 31.823 -0.016 0.000 0.643 70 V HN 0.475 nan 8.190 nan 0.000 0.445 71 D N -0.751 119.637 120.400 -0.021 0.000 2.263 71 D HA -0.115 4.522 4.640 -0.004 0.000 0.208 71 D C 2.178 178.464 176.300 -0.024 0.000 0.971 71 D CA 1.442 55.427 54.000 -0.024 0.000 0.867 71 D CB -0.211 40.576 40.800 -0.020 0.000 0.929 71 D HN 0.444 nan 8.370 nan 0.000 0.492 72 T N -0.845 113.697 114.554 -0.020 0.000 2.812 72 T HA -0.106 4.241 4.350 -0.004 0.000 0.264 72 T C 2.162 176.848 174.700 -0.024 0.000 1.042 72 T CA 0.728 62.816 62.100 -0.020 0.000 1.140 72 T CB -0.445 68.414 68.868 -0.015 0.000 0.870 72 T HN 0.278 nan 8.240 nan 0.000 0.445 73 C N 1.787 121.073 119.300 -0.024 0.000 2.432 73 C HA -0.040 4.417 4.460 -0.004 0.000 0.277 73 C C 2.988 177.956 174.990 -0.038 0.000 1.249 73 C CA 0.728 59.730 59.018 -0.027 0.000 1.725 73 C CB -1.404 26.323 27.740 -0.022 0.000 2.028 73 C HN 0.580 nan 8.230 nan 0.000 0.477 74 V N 0.591 120.479 119.914 -0.043 0.000 2.358 74 V HA -0.164 3.953 4.120 -0.004 0.000 0.246 74 V C 2.022 178.084 176.094 -0.053 0.000 1.047 74 V CA 2.823 65.089 62.300 -0.057 0.000 1.035 74 V CB -0.987 30.797 31.823 -0.064 0.000 0.658 74 V HN 0.447 nan 8.190 nan 0.000 0.452 75 D N 0.668 121.043 120.400 -0.042 0.000 2.178 75 D HA -0.128 4.510 4.640 -0.004 0.000 0.201 75 D C 2.073 178.351 176.300 -0.037 0.000 0.980 75 D CA 2.020 55.997 54.000 -0.037 0.000 0.842 75 D CB -0.249 40.533 40.800 -0.029 0.000 0.948 75 D HN 0.535 nan 8.370 nan 0.000 0.472 76 T N -0.267 114.266 114.554 -0.036 0.000 2.851 76 T HA 0.028 4.376 4.350 -0.004 0.000 0.262 76 T C 2.085 176.758 174.700 -0.045 0.000 1.043 76 T CA 0.596 62.674 62.100 -0.036 0.000 1.140 76 T CB -0.093 68.756 68.868 -0.031 0.000 0.872 76 T HN 0.162 nan 8.240 nan 0.000 0.446 77 I N 0.880 121.420 120.570 -0.050 0.000 2.179 77 I HA -0.143 4.024 4.170 -0.004 0.000 0.242 77 I C 2.225 178.302 176.117 -0.067 0.000 1.088 77 I CA 1.368 62.632 61.300 -0.061 0.000 1.357 77 I CB -0.416 37.545 38.000 -0.066 0.000 1.051 77 I HN 0.204 nan 8.210 nan 0.000 0.409 78 I N 0.300 120.832 120.570 -0.064 0.000 2.208 78 I HA -0.330 3.838 4.170 -0.004 0.000 0.245 78 I C 2.797 178.882 176.117 -0.054 0.000 1.097 78 I CA 1.379 62.642 61.300 -0.061 0.000 1.363 78 I CB -0.459 37.508 38.000 -0.055 0.000 1.051 78 I HN 0.217 nan 8.210 nan 0.000 0.413 79 R N 0.734 121.206 120.500 -0.048 0.000 2.073 79 R HA -0.167 4.171 4.340 -0.004 0.000 0.234 79 R C 2.369 178.638 176.300 -0.051 0.000 1.134 79 R CA 2.231 58.306 56.100 -0.042 0.000 0.952 79 R CB -0.240 30.039 30.300 -0.035 0.000 0.850 79 R HN 0.482 nan 8.270 nan 0.000 0.433 80 T N -2.782 111.735 114.554 -0.061 0.000 3.043 80 T HA 0.183 4.531 4.350 -0.004 0.000 0.263 80 T C 1.646 176.277 174.700 -0.115 0.000 1.094 80 T CA 0.619 62.672 62.100 -0.078 0.000 1.127 80 T CB 0.370 69.194 68.868 -0.072 0.000 0.905 80 T HN 0.264 nan 8.240 nan 0.000 0.490 81 A N 0.648 123.401 122.820 -0.111 0.000 2.197 81 A HA 0.295 4.613 4.320 -0.004 0.000 0.210 81 A C 1.284 178.799 177.584 -0.116 0.000 1.180 81 A CA -0.312 51.639 52.037 -0.143 0.000 0.846 81 A CB -0.221 18.707 19.000 -0.120 0.000 0.884 81 A HN 0.574 nan 8.150 nan 0.000 0.487 82 Q N 1.064 120.818 119.800 -0.077 0.000 2.313 82 Q HA 0.207 4.544 4.340 -0.004 0.000 0.266 82 Q C 0.686 176.671 176.000 -0.024 0.000 0.989 82 Q CA 0.879 56.655 55.803 -0.045 0.000 0.890 82 Q CB 0.656 29.372 28.738 -0.037 0.000 1.200 82 Q HN 0.359 nan 8.270 nan 0.000 0.396 83 T N -0.036 114.523 114.554 0.008 0.000 2.959 83 T HA 0.302 4.650 4.350 -0.004 0.000 0.254 83 T C 1.143 175.866 174.700 0.037 0.000 1.003 83 T CA 0.497 62.624 62.100 0.045 0.000 0.950 83 T CB 0.311 69.248 68.868 0.115 0.000 1.090 83 T HN 0.973 nan 8.240 nan 0.000 0.503 84 G N 1.452 110.267 108.800 0.024 0.000 2.159 84 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.256 84 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.256 84 G C -0.076 174.839 174.900 0.026 0.000 0.977 84 G CA 0.418 45.529 45.100 0.019 0.000 0.652 84 G HN 0.713 nan 8.290 nan 0.000 0.531 85 K N -0.867 119.555 120.400 0.037 0.000 2.280 85 K HA 0.727 5.044 4.320 -0.004 0.000 0.234 85 K C 0.001 176.626 176.600 0.042 0.000 1.028 85 K CA -1.250 55.061 56.287 0.040 0.000 0.882 85 K CB 1.645 34.175 32.500 0.049 0.000 1.194 85 K HN 0.183 nan 8.250 nan 0.000 0.458 86 I N 0.564 121.160 120.570 0.043 0.000 2.556 86 I HA 0.211 4.378 4.170 -0.004 0.000 0.284 86 I C 0.720 176.871 176.117 0.056 0.000 1.114 86 I CA 1.300 62.628 61.300 0.047 0.000 1.418 86 I CB 0.146 38.175 38.000 0.049 0.000 1.394 86 I HN 0.832 nan 8.210 nan 0.000 0.552 87 G N 4.681 113.514 108.800 0.055 0.000 2.168 87 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.197 87 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.197 87 G C 0.669 175.603 174.900 0.056 0.000 0.997 87 G CA 0.214 45.350 45.100 0.060 0.000 0.658 87 G HN 0.609 nan 8.290 nan 0.000 0.513 88 D N 0.728 121.152 120.400 0.041 0.000 2.219 88 D HA 0.339 4.976 4.640 -0.004 0.000 0.205 88 D C 1.873 178.171 176.300 -0.003 0.000 0.970 88 D CA 2.455 56.467 54.000 0.020 0.000 0.851 88 D CB -0.135 40.668 40.800 0.006 0.000 0.943 88 D HN 1.701 nan 8.370 nan 0.000 0.488 89 G N -0.262 108.539 108.800 0.001 0.000 2.728 89 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.294 89 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.294 89 G C -0.566 174.280 174.900 -0.090 0.000 1.342 89 G CA -0.528 44.560 45.100 -0.019 0.000 0.866 89 G HN 0.185 nan 8.290 nan 0.000 0.534 90 K N -1.132 119.154 120.400 -0.190 0.000 2.466 90 K HA 0.738 5.056 4.320 -0.004 0.000 0.260 90 K C -0.636 175.571 176.600 -0.656 0.000 1.011 90 K CA -0.937 55.095 56.287 -0.426 0.000 0.871 90 K CB 2.243 34.407 32.500 -0.560 0.000 1.404 90 K HN 0.468 nan 8.250 nan 0.000 0.450 91 I N 1.844 121.985 120.570 -0.715 0.000 2.465 91 I HA 0.395 4.563 4.170 -0.004 0.000 0.291 91 I C -1.242 174.426 176.117 -0.748 0.000 1.014 91 I CA -0.760 60.195 61.300 -0.574 0.000 1.093 91 I CB 1.008 38.837 38.000 -0.286 0.000 1.267 91 I HN 0.340 nan 8.210 nan 0.000 0.431 92 F N 5.557 125.407 119.950 -0.167 0.000 2.507 92 F HA 0.526 5.052 4.527 -0.002 0.000 0.325 92 F C -0.029 175.396 175.800 -0.626 0.000 1.116 92 F CA -1.123 56.641 58.000 -0.394 0.000 0.930 92 F CB 1.915 40.679 39.000 -0.392 0.000 1.146 92 F HN 0.101 nan 8.300 nan 0.000 0.447 93 V N 2.822 122.452 119.914 -0.475 0.000 2.417 93 V HA 0.725 4.842 4.120 -0.004 0.000 0.291 93 V C -1.360 174.412 176.094 -0.536 0.000 1.024 93 V CA -0.591 61.467 62.300 -0.403 0.000 0.861 93 V CB 0.847 32.572 31.823 -0.164 0.000 0.985 93 V HN 0.545 nan 8.190 nan 0.000 0.436 94 F N 2.934 122.923 119.950 0.066 0.000 2.556 94 F HA 0.638 5.163 4.527 -0.003 0.000 0.327 94 F C 0.102 175.920 175.800 0.029 0.000 1.059 94 F CA -0.885 57.141 58.000 0.043 0.000 0.953 94 F CB 1.471 40.493 39.000 0.036 0.000 1.227 94 F HN 0.592 nan 8.300 nan 0.000 0.478 95 D N 0.836 121.365 120.400 0.214 0.000 2.225 95 D HA 0.476 5.113 4.640 -0.004 0.000 0.248 95 D C -1.101 175.262 176.300 0.106 0.000 1.096 95 D CA -0.116 53.956 54.000 0.120 0.000 0.863 95 D CB 1.310 42.158 40.800 0.081 0.000 1.156 95 D HN 0.220 nan 8.370 nan 0.000 0.450 96 V N 3.621 123.582 119.914 0.079 0.000 2.439 96 V HA 0.495 4.612 4.120 -0.004 0.000 0.282 96 V C 1.232 177.348 176.094 0.037 0.000 1.039 96 V CA -0.258 62.075 62.300 0.056 0.000 0.913 96 V CB 1.049 32.903 31.823 0.051 0.000 0.983 96 V HN 0.789 nan 8.190 nan 0.000 0.460 97 A N 5.021 127.857 122.820 0.026 0.000 1.943 97 A HA 0.281 4.599 4.320 -0.004 0.000 0.213 97 A C 1.021 178.613 177.584 0.014 0.000 1.181 97 A CA 0.663 52.711 52.037 0.018 0.000 0.653 97 A CB 0.175 19.183 19.000 0.013 0.000 0.833 97 A HN 0.765 nan 8.150 nan 0.000 0.451 98 R N -2.218 118.289 120.500 0.013 0.000 2.643 98 R HA 0.537 4.874 4.340 -0.004 0.000 0.269 98 R C -1.972 174.335 176.300 0.011 0.000 1.037 98 R CA -0.369 55.737 56.100 0.010 0.000 0.894 98 R CB 2.585 32.889 30.300 0.006 0.000 1.238 98 R HN 0.139 nan 8.270 nan 0.000 0.459 99 V N 4.270 124.190 119.914 0.010 0.000 2.532 99 V HA 0.575 4.693 4.120 -0.004 0.000 0.294 99 V C -1.623 174.475 176.094 0.008 0.000 1.036 99 V CA -0.534 61.772 62.300 0.010 0.000 0.876 99 V CB 1.440 33.271 31.823 0.014 0.000 1.012 99 V HN 0.609 nan 8.190 nan 0.000 0.432 100 I N 6.225 126.799 120.570 0.006 0.000 2.433 100 I HA 0.627 4.794 4.170 -0.004 0.000 0.292 100 I C -0.015 176.104 176.117 0.004 0.000 1.001 100 I CA -0.672 60.631 61.300 0.004 0.000 1.119 100 I CB 1.850 39.852 38.000 0.003 0.000 1.289 100 I HN 0.648 nan 8.210 nan 0.000 0.438 101 R N 5.860 126.362 120.500 0.004 0.000 2.248 101 R HA 0.394 4.731 4.340 -0.004 0.000 0.328 101 R C 0.499 176.800 176.300 0.003 0.000 1.067 101 R CA 0.194 56.296 56.100 0.004 0.000 0.924 101 R CB 0.050 30.353 30.300 0.004 0.000 1.013 101 R HN 0.741 nan 8.270 nan 0.000 0.454 102 I N 3.428 124.000 120.570 0.002 0.000 2.208 102 I HA -0.315 3.852 4.170 -0.004 0.000 0.245 102 I C 2.297 178.415 176.117 0.001 0.000 1.097 102 I CA 1.364 62.665 61.300 0.002 0.000 1.363 102 I CB -0.248 37.752 38.000 0.001 0.000 1.051 102 I HN 0.677 nan 8.210 nan 0.000 0.413 103 R N 0.878 121.379 120.500 0.002 0.000 2.127 103 R HA -0.181 4.157 4.340 -0.004 0.000 0.238 103 R C 1.980 178.281 176.300 0.001 0.000 1.134 103 R CA 2.205 58.306 56.100 0.002 0.000 0.975 103 R CB -0.177 30.124 30.300 0.002 0.000 0.865 103 R HN 0.519 nan 8.270 nan 0.000 0.447 104 T N -5.054 109.501 114.554 0.002 0.000 2.969 104 T HA 0.246 4.594 4.350 -0.004 0.000 0.250 104 T C 1.238 175.939 174.700 0.001 0.000 1.021 104 T CA 0.471 62.572 62.100 0.002 0.000 1.003 104 T CB 0.780 69.649 68.868 0.002 0.000 1.040 104 T HN 0.321 nan 8.240 nan 0.000 0.492 105 G N 1.446 110.247 108.800 0.001 0.000 2.143 105 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.249 105 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.249 105 G C -0.281 174.620 174.900 0.002 0.000 0.981 105 G CA 0.085 45.186 45.100 0.001 0.000 0.665 105 G HN 0.648 nan 8.290 nan 0.000 0.528 106 E N 0.605 120.806 120.200 0.002 0.000 2.216 106 E HA 0.461 4.808 4.350 -0.004 0.000 0.279 106 E C 0.296 176.898 176.600 0.003 0.000 0.997 106 E CA -0.433 55.968 56.400 0.003 0.000 0.817 106 E CB 0.880 30.581 29.700 0.003 0.000 1.096 106 E HN 0.543 nan 8.360 nan 0.000 0.393 107 E N 2.008 122.210 120.200 0.003 0.000 2.250 107 E HA 0.249 4.597 4.350 -0.004 0.000 0.269 107 E C -0.801 175.802 176.600 0.005 0.000 1.018 107 E CA -0.700 55.703 56.400 0.004 0.000 0.873 107 E CB 1.139 30.841 29.700 0.004 0.000 1.134 107 E HN 0.373 nan 8.360 nan 0.000 0.403 108 D N 0.872 121.276 120.400 0.006 0.000 2.269 108 D HA 0.095 4.732 4.640 -0.004 0.000 0.244 108 D C -0.845 175.460 176.300 0.008 0.000 0.992 108 D CA -0.490 53.514 54.000 0.007 0.000 0.894 108 D CB 1.507 42.311 40.800 0.008 0.000 1.248 108 D HN 0.286 nan 8.370 nan 0.000 0.468 109 D N 0.840 121.244 120.400 0.007 0.000 2.348 109 D HA 0.144 4.782 4.640 -0.004 0.000 0.259 109 D C 0.646 176.952 176.300 0.010 0.000 1.296 109 D CA -0.248 53.757 54.000 0.008 0.000 0.931 109 D CB 0.711 41.515 40.800 0.007 0.000 1.067 109 D HN 0.346 nan 8.370 nan 0.000 0.503 110 A N 3.519 126.345 122.820 0.011 0.000 2.248 110 A HA 0.114 4.431 4.320 -0.004 0.000 0.210 110 A C 1.694 179.287 177.584 0.015 0.000 1.174 110 A CA 1.077 53.123 52.037 0.015 0.000 0.750 110 A CB -0.049 18.960 19.000 0.016 0.000 0.780 110 A HN 0.555 nan 8.150 nan 0.000 0.478 111 A N -0.276 122.551 122.820 0.012 0.000 2.308 111 A HA 0.481 4.798 4.320 -0.004 0.000 0.217 111 A C 0.961 178.550 177.584 0.010 0.000 1.216 111 A CA 0.051 52.095 52.037 0.011 0.000 0.864 111 A CB -0.549 18.457 19.000 0.010 0.000 0.902 111 A HN 0.750 nan 8.150 nan 0.000 0.499 112 I N 0.000 120.576 120.570 0.009 0.000 2.984 112 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 112 I CA 0.000 61.305 61.300 0.008 0.000 1.566 112 I CB 0.000 38.004 38.000 0.007 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494