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 2qb9_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.595 176.600 -0.009 0.000 0.988 3 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 I N -0.895 119.671 120.570 -0.007 0.000 2.656 4 I HA 0.596 4.766 4.170 0.000 0.000 0.292 4 I C -0.651 175.464 176.117 -0.003 0.000 1.144 4 I CA -0.818 60.474 61.300 -0.013 0.000 1.038 4 I CB 1.992 39.981 38.000 -0.018 0.000 1.244 4 I HN 0.349 nan 8.210 nan 0.000 0.420 5 R N 3.147 123.641 120.500 -0.010 0.000 2.316 5 R HA 0.572 4.912 4.340 0.000 0.000 0.314 5 R C -0.321 176.003 176.300 0.040 0.000 1.069 5 R CA 0.175 56.284 56.100 0.015 0.000 0.959 5 R CB 0.751 31.057 30.300 0.009 0.000 0.987 5 R HN 1.016 nan 8.270 nan 0.000 0.446 6 T N 0.182 114.783 114.554 0.078 0.000 2.887 6 T HA 0.732 5.082 4.350 0.000 0.000 0.292 6 T C -0.277 174.512 174.700 0.149 0.000 1.087 6 T CA -0.875 61.299 62.100 0.123 0.000 1.009 6 T CB 1.709 70.624 68.868 0.078 0.000 1.203 6 T HN 0.360 nan 8.240 nan 0.000 0.518 7 L N 1.577 122.899 121.223 0.166 0.000 2.528 7 L HA 0.401 4.741 4.340 0.000 0.000 0.267 7 L C -0.617 176.282 176.870 0.049 0.000 0.961 7 L CA -0.942 53.956 54.840 0.096 0.000 0.866 7 L CB 2.248 44.360 42.059 0.087 0.000 1.248 7 L HN 0.858 nan 8.230 nan 0.000 0.404 8 Q N 2.145 121.954 119.800 0.015 0.000 2.278 8 Q HA 0.803 5.143 4.340 0.000 0.000 0.257 8 Q C -0.337 175.647 176.000 -0.026 0.000 0.928 8 Q CA -0.632 55.171 55.803 0.000 0.000 0.932 8 Q CB 2.508 31.246 28.738 -0.000 0.000 1.221 8 Q HN 0.635 nan 8.270 nan 0.000 0.434 9 G N 1.904 110.684 108.800 -0.033 0.000 2.695 9 G HA2 0.502 4.462 3.960 0.000 0.000 0.290 9 G HA3 0.502 4.462 3.960 0.000 0.000 0.290 9 G C -1.236 173.639 174.900 -0.043 0.000 1.410 9 G CA -1.422 43.648 45.100 -0.049 0.000 0.844 9 G HN 0.715 nan 8.290 nan 0.000 0.478 10 R N -0.311 120.162 120.500 -0.045 0.000 2.490 10 R HA 0.460 4.801 4.340 0.000 0.000 0.280 10 R C -0.630 175.642 176.300 -0.047 0.000 1.077 10 R CA -0.635 55.442 56.100 -0.038 0.000 1.065 10 R CB 1.294 31.574 30.300 -0.033 0.000 1.003 10 R HN 0.118 nan 8.270 nan 0.000 0.470 11 V N 4.217 124.106 119.914 -0.040 0.000 2.370 11 V HA -0.044 4.077 4.120 0.000 0.000 0.257 11 V C 1.280 177.345 176.094 -0.048 0.000 1.064 11 V CA -0.027 62.245 62.300 -0.047 0.000 0.975 11 V CB 1.075 32.876 31.823 -0.036 0.000 1.067 11 V HN 0.810 nan 8.190 nan 0.000 0.485 12 V N 4.325 124.201 119.914 -0.063 0.000 2.719 12 V HA 0.068 4.188 4.120 0.000 0.000 0.252 12 V C 1.002 177.063 176.094 -0.056 0.000 1.065 12 V CA 1.844 64.108 62.300 -0.059 0.000 1.086 12 V CB 0.870 32.651 31.823 -0.071 0.000 0.700 12 V HN 0.786 nan 8.190 nan 0.000 0.467 13 S N -0.845 114.815 115.700 -0.066 0.000 2.556 13 S HA 0.548 5.018 4.470 0.000 0.000 0.271 13 S C -1.531 173.041 174.600 -0.047 0.000 1.135 13 S CA -0.382 57.785 58.200 -0.055 0.000 0.858 13 S CB 1.847 65.007 63.200 -0.067 0.000 1.114 13 S HN 0.437 nan 8.310 nan 0.000 0.468 14 D N 1.732 122.114 120.400 -0.031 0.000 2.934 14 D HA 0.313 4.953 4.640 0.000 0.000 0.249 14 D C -0.578 175.715 176.300 -0.012 0.000 1.293 14 D CA -0.181 53.806 54.000 -0.022 0.000 0.812 14 D CB 0.042 40.829 40.800 -0.021 0.000 1.439 14 D HN 0.573 nan 8.370 nan 0.000 0.555 15 K N 0.859 121.255 120.400 -0.007 0.000 2.533 15 K HA 0.334 4.655 4.320 0.000 0.000 0.202 15 K C 0.318 176.924 176.600 0.010 0.000 1.096 15 K CA -0.250 56.038 56.287 0.001 0.000 1.056 15 K CB 1.114 33.614 32.500 -0.001 0.000 0.890 15 K HN 0.172 nan 8.250 nan 0.000 0.552 16 M N 1.444 121.054 119.600 0.016 0.000 2.436 16 M HA 0.223 4.704 4.480 0.000 0.000 0.331 16 M C -0.437 175.883 176.300 0.033 0.000 1.135 16 M CA -0.526 54.793 55.300 0.031 0.000 0.987 16 M CB 1.936 34.566 32.600 0.050 0.000 1.687 16 M HN -0.009 nan 8.290 nan 0.000 0.445 17 E N 3.189 123.412 120.200 0.038 0.000 2.463 17 E HA -0.060 4.291 4.350 0.000 0.000 0.248 17 E C -0.006 176.627 176.600 0.056 0.000 1.106 17 E CA 0.534 56.956 56.400 0.038 0.000 0.946 17 E CB 0.128 29.852 29.700 0.040 0.000 0.971 17 E HN 0.568 nan 8.360 nan 0.000 0.478 18 K N 0.353 120.770 120.400 0.028 0.000 3.443 18 K HA -0.207 4.113 4.320 0.000 0.000 0.323 18 K C 0.193 176.806 176.600 0.023 0.000 0.757 18 K CA 1.441 57.727 56.287 -0.002 0.000 1.417 18 K CB -1.102 31.435 32.500 0.061 0.000 1.338 18 K HN 0.403 nan 8.250 nan 0.000 0.459 19 S N 0.475 116.231 115.700 0.092 0.000 2.576 19 S HA 0.469 4.939 4.470 0.000 0.000 0.276 19 S C -0.026 174.605 174.600 0.052 0.000 1.339 19 S CA -0.182 58.087 58.200 0.114 0.000 1.039 19 S CB 1.015 64.290 63.200 0.126 0.000 0.902 19 S HN 0.254 nan 8.310 nan 0.000 0.516 20 I N 1.388 121.986 120.570 0.046 0.000 2.913 20 I HA 0.392 4.562 4.170 0.000 0.000 0.302 20 I C -1.263 174.821 176.117 -0.055 0.000 1.246 20 I CA -0.468 60.827 61.300 -0.007 0.000 1.010 20 I CB 2.237 40.230 38.000 -0.012 0.000 1.259 20 I HN 0.377 nan 8.210 nan 0.000 0.434 21 V N 5.533 125.377 119.914 -0.117 0.000 2.459 21 V HA 0.710 4.830 4.120 0.000 0.000 0.295 21 V C -0.618 175.384 176.094 -0.155 0.000 1.029 21 V CA -0.742 61.424 62.300 -0.224 0.000 0.874 21 V CB 1.594 33.245 31.823 -0.287 0.000 0.985 21 V HN 0.401 nan 8.190 nan 0.000 0.438 22 V N 2.708 122.524 119.914 -0.164 0.000 2.876 22 V HA 0.882 5.002 4.120 0.000 0.000 0.312 22 V C 0.139 176.151 176.094 -0.137 0.000 1.085 22 V CA -0.622 61.603 62.300 -0.125 0.000 0.945 22 V CB 2.080 33.841 31.823 -0.103 0.000 1.017 22 V HN 1.053 nan 8.190 nan 0.000 0.428 23 A N 4.095 126.851 122.820 -0.106 0.000 2.324 23 A HA 0.961 5.282 4.320 0.000 0.000 0.330 23 A C -1.095 176.431 177.584 -0.096 0.000 1.165 23 A CA -0.426 51.552 52.037 -0.098 0.000 0.813 23 A CB 0.851 19.808 19.000 -0.071 0.000 1.197 23 A HN 0.680 nan 8.150 nan 0.000 0.484 24 I N 1.809 122.318 120.570 -0.101 0.000 2.497 24 I HA 0.238 4.409 4.170 0.000 0.000 0.284 24 I C 0.023 176.087 176.117 -0.089 0.000 1.060 24 I CA 0.027 61.267 61.300 -0.101 0.000 1.071 24 I CB 1.869 39.792 38.000 -0.128 0.000 1.216 24 I HN 0.757 nan 8.210 nan 0.000 0.442 25 E N 6.193 126.340 120.200 -0.089 0.000 2.369 25 E HA 0.731 5.081 4.350 0.000 0.000 0.255 25 E C -0.445 176.066 176.600 -0.148 0.000 1.172 25 E CA -0.873 55.474 56.400 -0.090 0.000 0.932 25 E CB 0.920 30.571 29.700 -0.082 0.000 1.040 25 E HN 0.542 nan 8.360 nan 0.000 0.454 26 R N 0.091 120.500 120.500 -0.152 0.000 4.200 26 R HA 0.170 4.510 4.340 0.000 0.000 0.288 26 R C -1.356 174.934 176.300 -0.018 0.000 1.035 26 R CA -0.611 55.374 56.100 -0.191 0.000 1.305 26 R CB -0.525 29.722 30.300 -0.089 0.000 1.269 26 R HN 0.174 nan 8.270 nan 0.000 0.508 27 F N 1.716 121.720 119.950 0.090 0.000 2.532 27 F HA 0.507 5.034 4.527 0.000 0.000 0.323 27 F C 0.915 176.812 175.800 0.162 0.000 1.234 27 F CA -0.813 57.280 58.000 0.155 0.000 1.323 27 F CB 0.684 39.819 39.000 0.226 0.000 1.183 27 F HN 0.337 nan 8.300 nan 0.000 0.589 28 V N 1.506 121.645 119.914 0.374 0.000 2.818 28 V HA 0.181 4.301 4.120 0.000 0.000 0.283 28 V C -0.699 175.272 176.094 -0.205 0.000 1.366 28 V CA -1.270 61.090 62.300 0.100 0.000 0.934 28 V CB 1.253 33.096 31.823 0.033 0.000 1.100 28 V HN 0.815 nan 8.190 nan 0.000 0.447 29 K N 6.180 126.172 120.400 -0.680 0.000 2.466 29 K HA 0.045 4.365 4.320 0.000 0.000 0.278 29 K C 0.141 176.525 176.600 -0.359 0.000 1.048 29 K CA -0.058 55.630 56.287 -0.998 0.000 1.088 29 K CB 0.189 32.064 32.500 -1.042 0.000 0.884 29 K HN 0.904 nan 8.250 nan 0.000 0.478 30 H N 6.684 125.584 119.070 -0.283 0.000 3.004 30 H HA 0.021 4.577 4.556 0.000 0.000 0.316 30 H C -1.853 173.363 175.328 -0.187 0.000 1.014 30 H CA -1.648 54.305 56.048 -0.158 0.000 1.454 30 H CB 1.104 30.845 29.762 -0.034 0.000 1.472 30 H HN 0.545 nan 8.280 nan 0.000 0.571 31 P HA 0.004 nan 4.420 nan 0.000 0.301 31 P C 0.652 177.945 177.300 -0.012 0.000 1.560 31 P CA 0.761 63.829 63.100 -0.054 0.000 0.784 31 P CB -0.308 31.315 31.700 -0.128 0.000 1.715 32 I N -3.960 116.614 120.570 0.006 0.000 4.286 32 I HA -0.025 4.146 4.170 0.000 0.000 0.392 32 I C 0.200 176.247 176.117 -0.117 0.000 0.701 32 I CA 0.085 61.294 61.300 -0.152 0.000 1.361 32 I CB 0.022 37.813 38.000 -0.348 0.000 3.324 32 I HN -0.215 nan 8.210 nan 0.000 0.963 33 Y N 0.293 120.521 120.300 -0.121 0.000 2.426 33 Y HA 0.368 4.918 4.550 0.000 0.000 0.249 33 Y C 1.917 177.771 175.900 -0.077 0.000 1.103 33 Y CA 0.223 58.202 58.100 -0.202 0.000 1.256 33 Y CB 1.278 39.446 38.460 -0.486 0.000 1.208 33 Y HN 0.310 nan 8.280 nan 0.000 0.519 34 G N 1.551 110.405 108.800 0.091 0.000 3.548 34 G HA2 -0.465 3.495 3.960 0.000 0.000 0.224 34 G HA3 -0.465 3.495 3.960 0.000 0.000 0.224 34 G C 0.470 175.352 174.900 -0.031 0.000 1.351 34 G CA 0.482 45.589 45.100 0.011 0.000 0.905 34 G HN 0.287 nan 8.290 nan 0.000 0.561 35 K N 1.377 121.837 120.400 0.101 0.000 2.464 35 K HA 0.081 4.401 4.320 0.000 0.000 0.265 35 K C -0.488 176.175 176.600 0.106 0.000 1.055 35 K CA 0.328 56.704 56.287 0.149 0.000 1.161 35 K CB -0.526 32.047 32.500 0.122 0.000 0.804 35 K HN 0.195 nan 8.250 nan 0.000 0.486 36 F N 6.755 126.721 119.950 0.026 0.000 2.423 36 F HA 0.260 4.788 4.527 0.000 0.000 0.356 36 F C 0.223 176.034 175.800 0.019 0.000 1.170 36 F CA -0.524 57.494 58.000 0.030 0.000 1.163 36 F CB -0.084 38.898 39.000 -0.028 0.000 1.318 36 F HN 0.295 nan 8.300 nan 0.000 0.569 37 I N 3.757 124.436 120.570 0.183 0.000 2.441 37 I HA 0.128 4.298 4.170 0.000 0.000 0.287 37 I C 0.579 176.842 176.117 0.244 0.000 1.049 37 I CA -0.600 60.801 61.300 0.168 0.000 1.381 37 I CB 0.586 38.667 38.000 0.135 0.000 1.409 37 I HN 0.325 nan 8.210 nan 0.000 0.523 38 K N 6.942 127.514 120.400 0.287 0.000 2.316 38 K HA 0.283 4.603 4.320 0.000 0.000 0.289 38 K C -0.619 176.086 176.600 0.174 0.000 1.070 38 K CA -0.348 56.163 56.287 0.373 0.000 0.928 38 K CB 0.641 33.422 32.500 0.469 0.000 1.039 38 K HN 0.479 nan 8.250 nan 0.000 0.480 39 R N 1.508 122.077 120.500 0.116 0.000 2.732 39 R HA 0.428 4.768 4.340 0.000 0.000 0.278 39 R C -0.857 175.452 176.300 0.014 0.000 0.976 39 R CA -0.302 55.829 56.100 0.052 0.000 0.963 39 R CB 1.766 32.085 30.300 0.031 0.000 1.150 39 R HN 0.537 nan 8.270 nan 0.000 0.478 40 T N 1.230 115.783 114.554 -0.000 0.000 2.856 40 T HA 0.539 4.889 4.350 0.000 0.000 0.283 40 T C -0.849 173.828 174.700 -0.039 0.000 1.008 40 T CA -0.594 61.491 62.100 -0.026 0.000 0.997 40 T CB 1.719 70.574 68.868 -0.022 0.000 0.992 40 T HN 0.458 nan 8.240 nan 0.000 0.454 41 T N 3.330 117.845 114.554 -0.065 0.000 2.841 41 T HA 0.399 4.749 4.350 0.000 0.000 0.285 41 T C -0.382 174.254 174.700 -0.106 0.000 0.991 41 T CA -0.862 61.191 62.100 -0.079 0.000 0.966 41 T CB 1.123 69.934 68.868 -0.095 0.000 0.962 41 T HN 0.348 nan 8.240 nan 0.000 0.438 42 K N 2.615 122.962 120.400 -0.087 0.000 2.201 42 K HA 0.599 4.919 4.320 0.000 0.000 0.278 42 K C -1.018 175.517 176.600 -0.107 0.000 1.027 42 K CA -0.791 55.430 56.287 -0.110 0.000 0.909 42 K CB 1.002 33.448 32.500 -0.091 0.000 1.062 42 K HN 0.199 nan 8.250 nan 0.000 0.465 43 L N 2.385 123.505 121.223 -0.172 0.000 2.370 43 L HA 0.293 4.633 4.340 0.000 0.000 0.266 43 L C -0.897 175.918 176.870 -0.092 0.000 1.002 43 L CA -0.661 54.098 54.840 -0.135 0.000 0.818 43 L CB 1.617 43.418 42.059 -0.430 0.000 1.325 43 L HN 0.550 nan 8.230 nan 0.000 0.418 44 H N 1.677 120.700 119.070 -0.079 0.000 2.741 44 H HA 0.481 5.037 4.556 0.000 0.000 0.261 44 H C -0.085 175.279 175.328 0.060 0.000 1.365 44 H CA -0.570 55.477 56.048 -0.002 0.000 1.266 44 H CB 0.208 29.982 29.762 0.019 0.000 1.485 44 H HN 0.210 nan 8.280 nan 0.000 0.529 45 V N 1.044 121.036 119.914 0.129 0.000 3.546 45 V HA 0.019 4.140 4.120 0.000 0.000 0.296 45 V C 0.446 176.671 176.094 0.219 0.000 1.082 45 V CA -0.400 62.013 62.300 0.187 0.000 1.086 45 V CB 0.547 32.444 31.823 0.123 0.000 1.174 45 V HN 0.712 nan 8.190 nan 0.000 0.464 46 H N 0.877 120.011 119.070 0.108 0.000 2.685 46 H HA 0.435 4.992 4.556 0.001 0.000 0.307 46 H C -1.087 174.274 175.328 0.056 0.000 1.017 46 H CA -0.779 55.315 56.048 0.077 0.000 1.237 46 H CB 0.753 30.559 29.762 0.075 0.000 1.409 46 H HN 0.637 nan 8.280 nan 0.000 0.488 47 D N 4.525 124.752 120.400 -0.287 0.000 2.505 47 D HA 0.079 4.719 4.640 0.000 0.000 0.242 47 D C 0.925 176.997 176.300 -0.379 0.000 1.136 47 D CA -0.241 53.599 54.000 -0.266 0.000 0.954 47 D CB 0.450 41.185 40.800 -0.108 0.000 1.002 47 D HN 0.646 nan 8.370 nan 0.000 0.512 48 E N 2.132 121.994 120.200 -0.564 0.000 2.019 48 E HA -0.207 4.143 4.350 0.000 0.000 0.208 48 E C 0.723 177.242 176.600 -0.136 0.000 1.030 48 E CA 1.059 57.254 56.400 -0.342 0.000 0.856 48 E CB 0.131 29.725 29.700 -0.175 0.000 0.781 48 E HN 0.473 nan 8.360 nan 0.000 0.471 49 N N 1.385 120.028 118.700 -0.094 0.000 2.515 49 N HA -0.081 4.660 4.740 0.000 0.000 0.191 49 N C -0.327 175.154 175.510 -0.047 0.000 1.182 49 N CA 0.470 53.489 53.050 -0.050 0.000 0.879 49 N CB -0.406 38.061 38.487 -0.034 0.000 0.984 49 N HN 0.221 nan 8.380 nan 0.000 0.453 50 N N 0.516 119.176 118.700 -0.066 0.000 2.681 50 N HA -0.237 4.504 4.740 0.000 0.000 0.250 50 N C 0.673 176.161 175.510 -0.036 0.000 1.133 50 N CA 1.065 54.086 53.050 -0.048 0.000 0.732 50 N CB -1.375 37.094 38.487 -0.031 0.000 1.107 50 N HN 0.630 nan 8.380 nan 0.000 0.559 51 E N -1.202 118.975 120.200 -0.038 0.000 2.331 51 E HA -0.172 4.178 4.350 0.000 0.000 0.199 51 E C 0.847 177.433 176.600 -0.022 0.000 1.008 51 E CA 1.147 57.531 56.400 -0.026 0.000 0.843 51 E CB -0.285 29.400 29.700 -0.025 0.000 0.761 51 E HN 0.681 nan 8.360 nan 0.000 0.507 52 C N -0.348 118.936 119.300 -0.026 0.000 2.454 52 C HA 0.865 5.325 4.460 0.000 0.000 0.336 52 C C 0.756 175.734 174.990 -0.020 0.000 1.189 52 C CA -0.090 58.916 59.018 -0.021 0.000 1.877 52 C CB 1.244 28.972 27.740 -0.020 0.000 2.348 52 C HN 0.268 nan 8.230 nan 0.000 0.508 53 G N 1.150 109.940 108.800 -0.018 0.000 3.217 53 G HA2 0.617 4.577 3.960 0.000 0.000 0.213 53 G HA3 0.617 4.577 3.960 0.000 0.000 0.213 53 G C -1.013 173.876 174.900 -0.019 0.000 1.294 53 G CA -0.894 44.195 45.100 -0.017 0.000 0.987 53 G HN 1.090 nan 8.290 nan 0.000 0.584 54 I N -0.143 120.416 120.570 -0.018 0.000 2.581 54 I HA 0.433 4.603 4.170 0.000 0.000 0.288 54 I C 1.425 177.532 176.117 -0.018 0.000 1.047 54 I CA 1.280 62.568 61.300 -0.020 0.000 1.374 54 I CB 1.268 39.256 38.000 -0.019 0.000 1.423 54 I HN 1.117 nan 8.210 nan 0.000 0.549 55 G N 4.412 113.200 108.800 -0.021 0.000 2.267 55 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 55 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 55 G C -0.033 174.857 174.900 -0.017 0.000 0.998 55 G CA 0.295 45.385 45.100 -0.018 0.000 0.620 55 G HN 0.683 nan 8.290 nan 0.000 0.529 56 D N 0.420 120.809 120.400 -0.017 0.000 2.450 56 D HA 0.386 5.026 4.640 0.000 0.000 0.247 56 D C 0.834 177.125 176.300 -0.016 0.000 1.162 56 D CA 0.053 54.044 54.000 -0.015 0.000 0.879 56 D CB 1.448 42.239 40.800 -0.014 0.000 1.163 56 D HN 0.137 nan 8.370 nan 0.000 0.472 57 V N 4.038 123.944 119.914 -0.013 0.000 1.973 57 V HA 0.030 4.150 4.120 0.000 0.000 0.255 57 V C 0.449 176.537 176.094 -0.010 0.000 1.605 57 V CA -0.400 61.892 62.300 -0.014 0.000 1.542 57 V CB -0.857 30.959 31.823 -0.012 0.000 1.504 57 V HN 0.385 nan 8.190 nan 0.000 0.505 58 V N 0.743 120.651 119.914 -0.010 0.000 2.834 58 V HA 0.565 4.685 4.120 0.000 0.000 0.301 58 V C 0.032 176.130 176.094 0.007 0.000 1.066 58 V CA -0.562 61.737 62.300 -0.001 0.000 1.052 58 V CB 1.674 33.497 31.823 -0.001 0.000 1.021 58 V HN 0.750 nan 8.190 nan 0.000 0.480 59 E N 4.125 124.339 120.200 0.023 0.000 2.207 59 E HA 0.673 5.023 4.350 0.000 0.000 0.270 59 E C -1.087 175.558 176.600 0.076 0.000 0.927 59 E CA -0.921 55.505 56.400 0.042 0.000 0.799 59 E CB 2.084 31.806 29.700 0.037 0.000 1.172 59 E HN 0.904 nan 8.360 nan 0.000 0.404 60 I N -0.332 120.316 120.570 0.130 0.000 3.467 60 I HA 0.674 4.844 4.170 0.000 0.000 0.314 60 I C -1.584 174.704 176.117 0.286 0.000 1.177 60 I CA -1.237 60.185 61.300 0.203 0.000 0.943 60 I CB 1.354 39.513 38.000 0.266 0.000 1.338 60 I HN 0.819 nan 8.210 nan 0.000 0.482 61 R N 0.339 121.005 120.500 0.276 0.000 2.707 61 R HA 0.545 4.885 4.340 0.000 0.000 0.272 61 R C -0.986 175.091 176.300 -0.372 0.000 1.011 61 R CA -0.737 55.390 56.100 0.046 0.000 0.893 61 R CB 1.333 31.611 30.300 -0.037 0.000 1.233 61 R HN 0.730 nan 8.270 nan 0.000 0.464 62 E N 1.183 120.653 120.200 -1.217 0.000 2.404 62 E HA 0.289 4.639 4.350 0.000 0.000 0.261 62 E C -0.432 175.766 176.600 -0.671 0.000 1.074 62 E CA -0.021 55.395 56.400 -1.641 0.000 0.917 62 E CB 0.698 29.473 29.700 -1.543 0.000 0.965 62 E HN 0.783 nan 8.360 nan 0.000 0.433 63 C N 2.089 121.092 119.300 -0.496 0.000 3.213 63 C HA 0.522 4.982 4.460 0.000 0.000 0.378 63 C C -0.298 174.593 174.990 -0.165 0.000 2.095 63 C CA -1.104 57.770 59.018 -0.240 0.000 1.161 63 C CB 0.466 28.123 27.740 -0.139 0.000 2.466 63 C HN 0.891 nan 8.230 nan 0.000 0.426 64 R N 2.188 122.627 120.500 -0.102 0.000 2.537 64 R HA 0.335 4.675 4.340 0.000 0.000 0.280 64 R C -2.142 174.124 176.300 -0.056 0.000 1.058 64 R CA -0.619 55.438 56.100 -0.072 0.000 1.057 64 R CB 0.578 30.844 30.300 -0.057 0.000 0.973 64 R HN 0.640 nan 8.270 nan 0.000 0.438 65 P HA -0.011 nan 4.420 nan 0.000 0.264 65 P C -0.140 177.139 177.300 -0.035 0.000 1.229 65 P CA 0.198 63.287 63.100 -0.019 0.000 0.780 65 P CB 0.497 32.190 31.700 -0.011 0.000 0.808 66 L N 2.117 123.313 121.223 -0.045 0.000 2.492 66 L HA 0.201 4.541 4.340 0.000 0.000 0.223 66 L C 1.338 178.171 176.870 -0.062 0.000 1.132 66 L CA 0.950 55.736 54.840 -0.090 0.000 0.850 66 L CB -0.639 41.306 42.059 -0.190 0.000 0.966 66 L HN 0.455 nan 8.230 nan 0.000 0.454 67 S N -1.985 113.697 115.700 -0.030 0.000 2.653 67 S HA 0.249 4.720 4.470 0.000 0.000 0.264 67 S C -1.371 173.217 174.600 -0.020 0.000 1.070 67 S CA -0.993 57.194 58.200 -0.022 0.000 0.885 67 S CB 0.460 63.650 63.200 -0.017 0.000 1.157 67 S HN 0.051 nan 8.310 nan 0.000 0.479 68 K N 1.690 122.071 120.400 -0.031 0.000 2.485 68 K HA 0.221 4.541 4.320 0.000 0.000 0.277 68 K C 1.144 177.682 176.600 -0.102 0.000 0.990 68 K CA 1.145 57.399 56.287 -0.054 0.000 0.994 68 K CB 0.114 32.580 32.500 -0.056 0.000 0.906 68 K HN 1.046 nan 8.250 nan 0.000 0.488 69 T N -1.352 113.123 114.554 -0.131 0.000 9.351 69 T HA -0.319 4.031 4.350 0.000 0.000 0.379 69 T C 0.108 174.752 174.700 -0.092 0.000 1.718 69 T CA 1.843 63.793 62.100 -0.250 0.000 2.622 69 T CB -1.097 67.324 68.868 -0.744 0.000 2.809 69 T HN 0.684 nan 8.240 nan 0.000 1.195 70 K N 0.588 120.990 120.400 0.003 0.000 2.292 70 K HA 0.631 4.951 4.320 0.000 0.000 0.270 70 K C 0.031 176.707 176.600 0.127 0.000 1.062 70 K CA -0.089 56.262 56.287 0.108 0.000 0.916 70 K CB 0.837 33.387 32.500 0.082 0.000 1.166 70 K HN 0.175 nan 8.250 nan 0.000 0.458 71 S N 3.141 118.996 115.700 0.258 0.000 2.904 71 S HA 0.176 4.646 4.470 0.000 0.000 0.260 71 S C -1.510 173.211 174.600 0.200 0.000 1.000 71 S CA -0.594 57.729 58.200 0.206 0.000 1.274 71 S CB 0.242 63.555 63.200 0.189 0.000 1.196 71 S HN 0.531 nan 8.310 nan 0.000 0.678 72 W N 1.437 122.765 121.300 0.046 0.000 2.819 72 W HA 0.618 5.277 4.660 -0.001 0.000 0.337 72 W C -0.338 176.230 176.519 0.082 0.000 1.077 72 W CA -0.512 56.864 57.345 0.053 0.000 1.226 72 W CB 1.053 30.542 29.460 0.049 0.000 1.419 72 W HN -0.216 nan 8.180 nan 0.000 0.502 73 T N 4.505 119.207 114.554 0.247 0.000 2.823 73 T HA 0.323 4.673 4.350 0.000 0.000 0.279 73 T C -0.642 174.156 174.700 0.163 0.000 0.998 73 T CA -0.694 61.528 62.100 0.204 0.000 0.994 73 T CB 0.992 69.948 68.868 0.146 0.000 0.960 73 T HN 0.356 nan 8.240 nan 0.000 0.448 74 L N 6.170 127.466 121.223 0.121 0.000 2.418 74 L HA 0.214 4.555 4.340 0.000 0.000 0.274 74 L C 1.075 177.977 176.870 0.053 0.000 1.135 74 L CA 0.228 55.114 54.840 0.078 0.000 0.870 74 L CB 0.203 42.283 42.059 0.034 0.000 1.154 74 L HN 0.652 nan 8.230 nan 0.000 0.462 75 V N 4.452 124.398 119.914 0.054 0.000 2.339 75 V HA 0.239 4.359 4.120 0.000 0.000 0.234 75 V C 0.968 177.075 176.094 0.022 0.000 1.053 75 V CA 0.633 62.954 62.300 0.037 0.000 1.042 75 V CB -0.679 31.167 31.823 0.039 0.000 0.678 75 V HN 0.982 nan 8.190 nan 0.000 0.475 76 R N -0.475 120.038 120.500 0.022 0.000 2.855 76 R HA 0.717 5.057 4.340 0.000 0.000 0.266 76 R C -1.798 174.508 176.300 0.011 0.000 1.034 76 R CA -0.672 55.435 56.100 0.013 0.000 0.944 76 R CB 2.071 32.377 30.300 0.011 0.000 1.219 76 R HN 0.061 nan 8.270 nan 0.000 0.474 77 V N 3.017 122.934 119.914 0.004 0.000 2.334 77 V HA 0.134 4.254 4.120 0.000 0.000 0.267 77 V C 1.071 177.166 176.094 0.001 0.000 1.040 77 V CA -0.650 61.651 62.300 0.001 0.000 0.866 77 V CB 1.195 33.016 31.823 -0.003 0.000 1.019 77 V HN 0.732 nan 8.190 nan 0.000 0.468 78 V N 2.832 122.747 119.914 0.002 0.000 3.078 78 V HA 0.007 4.127 4.120 0.000 0.000 0.265 78 V C 0.767 176.861 176.094 -0.001 0.000 1.122 78 V CA 1.128 63.429 62.300 0.001 0.000 1.141 78 V CB -0.753 31.071 31.823 0.001 0.000 0.735 78 V HN 0.955 nan 8.190 nan 0.000 0.498 79 E N -0.430 119.768 120.200 -0.003 0.000 2.415 79 E HA 0.311 4.661 4.350 0.000 0.000 0.302 79 E C 0.382 176.979 176.600 -0.005 0.000 0.907 79 E CA -0.526 55.871 56.400 -0.004 0.000 0.798 79 E CB 1.058 30.755 29.700 -0.005 0.000 1.315 79 E HN 0.137 nan 8.360 nan 0.000 0.396 80 K N 2.794 123.192 120.400 -0.005 0.000 2.585 80 K HA 0.359 4.679 4.320 0.000 0.000 0.194 80 K C 0.435 177.031 176.600 -0.007 0.000 1.037 80 K CA 0.685 56.968 56.287 -0.006 0.000 0.964 80 K CB -0.697 31.800 32.500 -0.005 0.000 0.787 80 K HN 0.702 nan 8.250 nan 0.000 0.488 81 A N -1.057 121.759 122.820 -0.006 0.000 2.592 81 A HA -0.104 4.216 4.320 0.000 0.000 0.681 81 A C 0.331 177.911 177.584 -0.006 0.000 0.230 81 A CA 0.084 52.117 52.037 -0.007 0.000 0.108 81 A CB -1.348 17.647 19.000 -0.009 0.000 3.942 81 A HN 0.586 nan 8.150 nan 0.000 0.546 82 V N 0.000 119.911 119.914 -0.005 0.000 2.409 82 V HA 0.000 4.120 4.120 0.000 0.000 0.244 82 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 82 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556