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 2pu9_1_C DATA FIRST_RESID 11 DATA SEQUENCE EAIVGKVTEV NKDTFWPIVK AAGDKPVVLD MFTQWCGPSK AMAPKYEKLA DATA SEQUENCE EEYLDVIFLK LDCNQENKTL AKELGIRVVP TFKILKENSV VGEVTGAKYD DATA SEQUENCE KLLEAIQAAR S 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.623 176.600 0.039 0.000 1.382 11 E CA 0.000 56.419 56.400 0.031 0.000 0.976 11 E CB 0.000 29.721 29.700 0.035 0.000 0.812 12 A N 1.413 124.256 122.820 0.039 0.000 2.340 12 A HA 0.656 4.961 4.320 -0.024 0.000 0.268 12 A C -0.011 177.603 177.584 0.049 0.000 1.100 12 A CA -0.268 51.800 52.037 0.052 0.000 0.803 12 A CB 0.323 19.354 19.000 0.052 0.000 1.043 12 A HN 0.394 nan 8.150 nan 0.000 0.488 13 I N 2.578 123.182 120.570 0.057 0.000 2.389 13 I HA 0.205 4.361 4.170 -0.024 0.000 0.288 13 I C -0.396 175.755 176.117 0.057 0.000 0.999 13 I CA -0.784 60.544 61.300 0.047 0.000 1.129 13 I CB 1.777 39.800 38.000 0.038 0.000 1.288 13 I HN 0.315 nan 8.210 nan 0.000 0.444 14 V N 5.981 125.926 119.914 0.052 0.000 2.585 14 V HA 0.258 4.364 4.120 -0.024 0.000 0.296 14 V C 1.225 177.342 176.094 0.040 0.000 1.035 14 V CA 1.175 63.512 62.300 0.061 0.000 1.084 14 V CB 0.532 32.385 31.823 0.050 0.000 0.953 14 V HN 1.166 nan 8.190 nan 0.000 0.483 15 G N 3.669 112.492 108.800 0.039 0.000 2.176 15 G HA2 -0.178 3.768 3.960 -0.024 0.000 0.232 15 G HA3 -0.178 3.768 3.960 -0.024 0.000 0.232 15 G C 0.026 174.896 174.900 -0.049 0.000 0.986 15 G CA 0.297 45.388 45.100 -0.015 0.000 0.643 15 G HN 0.966 nan 8.290 nan 0.000 0.522 16 K N -1.259 119.127 120.400 -0.023 0.000 2.533 16 K HA 0.782 5.087 4.320 -0.024 0.000 0.284 16 K C -1.042 175.557 176.600 -0.001 0.000 1.025 16 K CA -0.990 55.272 56.287 -0.042 0.000 0.900 16 K CB 1.770 34.261 32.500 -0.015 0.000 1.519 16 K HN 0.265 nan 8.250 nan 0.000 0.432 17 V N 1.373 121.288 119.914 0.002 0.000 2.439 17 V HA 0.334 4.440 4.120 -0.024 0.000 0.282 17 V C -0.597 175.563 176.094 0.110 0.000 1.039 17 V CA -0.367 61.989 62.300 0.092 0.000 0.913 17 V CB 1.429 33.328 31.823 0.127 0.000 0.983 17 V HN 0.819 nan 8.190 nan 0.000 0.460 18 T N 4.538 119.180 114.554 0.147 0.000 2.770 18 T HA 0.310 4.646 4.350 -0.024 0.000 0.283 18 T C -0.223 174.561 174.700 0.140 0.000 0.988 18 T CA -0.356 61.816 62.100 0.119 0.000 0.957 18 T CB 1.148 70.079 68.868 0.106 0.000 0.930 18 T HN 0.823 nan 8.240 nan 0.000 0.443 19 E N 3.063 123.334 120.200 0.118 0.000 2.289 19 E HA 0.438 4.774 4.350 -0.024 0.000 0.278 19 E C -0.105 176.558 176.600 0.105 0.000 1.032 19 E CA -0.694 55.783 56.400 0.129 0.000 0.854 19 E CB 0.619 30.394 29.700 0.125 0.000 1.046 19 E HN 0.494 nan 8.360 nan 0.000 0.409 20 V N 1.739 121.712 119.914 0.099 0.000 3.166 20 V HA 0.661 4.767 4.120 -0.024 0.000 0.317 20 V C -0.598 175.515 176.094 0.032 0.000 1.136 20 V CA -0.850 61.498 62.300 0.081 0.000 1.035 20 V CB 1.745 33.649 31.823 0.134 0.000 1.110 20 V HN 0.914 nan 8.190 nan 0.000 0.450 21 N N -0.524 118.197 118.700 0.034 0.000 3.038 21 N HA 0.401 5.127 4.740 -0.024 0.000 0.307 21 N C 0.368 175.888 175.510 0.017 0.000 1.441 21 N CA -0.538 52.514 53.050 0.003 0.000 0.772 21 N CB 0.849 39.346 38.487 0.017 0.000 1.651 21 N HN 0.781 nan 8.380 nan 0.000 0.593 22 K N -1.567 118.842 120.400 0.014 0.000 2.442 22 K HA -0.061 4.245 4.320 -0.024 0.000 0.198 22 K C -0.384 176.292 176.600 0.126 0.000 1.044 22 K CA 1.419 57.740 56.287 0.056 0.000 0.948 22 K CB -0.178 32.350 32.500 0.048 0.000 0.762 22 K HN 0.436 nan 8.250 nan 0.000 0.472 23 D N 0.663 121.126 120.400 0.105 0.000 2.423 23 D HA -0.042 4.584 4.640 -0.024 0.000 0.212 23 D C 1.545 177.919 176.300 0.124 0.000 1.060 23 D CA 1.314 55.386 54.000 0.121 0.000 0.872 23 D CB 0.648 41.497 40.800 0.083 0.000 1.012 23 D HN 0.458 nan 8.370 nan 0.000 0.503 24 T N -1.727 112.892 114.554 0.109 0.000 3.044 24 T HA 0.017 4.352 4.350 -0.024 0.000 0.250 24 T C 1.728 176.489 174.700 0.101 0.000 1.081 24 T CA -0.271 61.886 62.100 0.095 0.000 1.040 24 T CB -0.232 68.682 68.868 0.076 0.000 0.962 24 T HN -0.083 nan 8.240 nan 0.000 0.506 25 F N 1.634 121.537 119.950 -0.077 0.000 2.014 25 F HA 0.051 4.565 4.527 -0.022 0.000 0.295 25 F C 1.843 177.539 175.800 -0.173 0.000 1.145 25 F CA 0.792 58.666 58.000 -0.209 0.000 1.178 25 F CB -0.911 37.824 39.000 -0.442 0.000 0.972 25 F HN 0.153 nan 8.300 nan 0.000 0.476 26 W N 0.729 121.860 121.300 -0.282 0.000 2.304 26 W HA -0.197 4.449 4.660 -0.023 0.000 0.315 26 W C -0.285 176.078 176.519 -0.259 0.000 1.233 26 W CA 1.390 58.505 57.345 -0.383 0.000 1.261 26 W CB -2.236 27.158 29.460 -0.111 0.000 1.150 26 W HN 0.130 nan 8.180 nan 0.000 0.494 27 P HA -0.220 nan 4.420 nan 0.000 0.216 27 P C 1.361 178.650 177.300 -0.019 0.000 1.150 27 P CA 1.863 64.986 63.100 0.039 0.000 0.843 27 P CB -0.232 31.499 31.700 0.051 0.000 0.787 28 I N -1.633 118.894 120.570 -0.072 0.000 2.353 28 I HA -0.160 3.996 4.170 -0.024 0.000 0.248 28 I C 2.067 178.112 176.117 -0.120 0.000 1.119 28 I CA 1.109 62.362 61.300 -0.077 0.000 1.417 28 I CB -0.541 37.422 38.000 -0.062 0.000 1.078 28 I HN -0.175 nan 8.210 nan 0.000 0.421 29 V N 0.830 120.600 119.914 -0.240 0.000 2.427 29 V HA -0.211 3.895 4.120 -0.024 0.000 0.248 29 V C 1.582 177.636 176.094 -0.067 0.000 1.051 29 V CA 1.559 63.733 62.300 -0.210 0.000 1.048 29 V CB -0.630 30.962 31.823 -0.384 0.000 0.666 29 V HN 0.378 nan 8.190 nan 0.000 0.456 30 K N 0.407 120.790 120.400 -0.028 0.000 2.790 30 K HA 0.425 4.731 4.320 -0.024 0.000 0.229 30 K C 0.657 177.252 176.600 -0.008 0.000 1.040 30 K CA 0.568 56.855 56.287 -0.000 0.000 1.211 30 K CB 0.192 32.702 32.500 0.017 0.000 1.002 30 K HN 0.425 nan 8.250 nan 0.000 0.479 31 A N -0.393 122.417 122.820 -0.018 0.000 2.709 31 A HA 0.298 4.604 4.320 -0.024 0.000 0.212 31 A C 1.388 178.964 177.584 -0.012 0.000 1.280 31 A CA 0.048 52.078 52.037 -0.011 0.000 1.034 31 A CB 0.174 19.170 19.000 -0.007 0.000 1.255 31 A HN 0.223 nan 8.150 nan 0.000 0.547 32 A N -0.271 122.537 122.820 -0.021 0.000 2.119 32 A HA 0.412 4.717 4.320 -0.024 0.000 0.217 32 A C 2.159 179.736 177.584 -0.012 0.000 1.153 32 A CA 1.679 53.705 52.037 -0.019 0.000 0.692 32 A CB -0.868 18.114 19.000 -0.031 0.000 0.799 32 A HN 2.228 nan 8.150 nan 0.000 0.458 33 G N -0.159 108.636 108.800 -0.010 0.000 2.596 33 G HA2 -0.468 3.478 3.960 -0.024 0.000 0.304 33 G HA3 -0.468 3.478 3.960 -0.024 0.000 0.304 33 G C 0.666 175.562 174.900 -0.007 0.000 1.189 33 G CA 0.941 46.037 45.100 -0.006 0.000 0.986 33 G HN 0.561 nan 8.290 nan 0.000 0.548 34 D N 1.257 121.654 120.400 -0.005 0.000 2.340 34 D HA 0.159 4.785 4.640 -0.024 0.000 0.220 34 D C 0.925 177.218 176.300 -0.011 0.000 1.039 34 D CA 0.628 54.624 54.000 -0.006 0.000 0.866 34 D CB -0.057 40.741 40.800 -0.002 0.000 0.913 34 D HN 0.442 nan 8.370 nan 0.000 0.523 35 K N 1.303 121.695 120.400 -0.013 0.000 2.258 35 K HA 0.299 4.605 4.320 -0.024 0.000 0.284 35 K C -2.474 174.101 176.600 -0.041 0.000 1.051 35 K CA -1.746 54.529 56.287 -0.021 0.000 0.923 35 K CB 1.387 33.880 32.500 -0.011 0.000 1.046 35 K HN 0.043 nan 8.250 nan 0.000 0.474 36 P HA 0.045 nan 4.420 nan 0.000 0.271 36 P C -0.881 176.344 177.300 -0.125 0.000 1.216 36 P CA -0.363 62.685 63.100 -0.087 0.000 0.776 36 P CB 0.750 32.384 31.700 -0.111 0.000 0.881 37 V N 4.297 124.154 119.914 -0.096 0.000 2.398 37 V HA 0.294 4.400 4.120 -0.024 0.000 0.286 37 V C 0.097 176.140 176.094 -0.086 0.000 1.026 37 V CA -0.557 61.687 62.300 -0.093 0.000 0.868 37 V CB 1.932 33.737 31.823 -0.030 0.000 0.982 37 V HN 0.219 nan 8.190 nan 0.000 0.443 38 V N 6.077 125.899 119.914 -0.153 0.000 2.459 38 V HA 0.517 4.623 4.120 -0.024 0.000 0.295 38 V C -0.481 175.713 176.094 0.168 0.000 1.029 38 V CA -0.608 61.669 62.300 -0.039 0.000 0.874 38 V CB 1.689 33.383 31.823 -0.214 0.000 0.985 38 V HN 0.668 nan 8.190 nan 0.000 0.438 39 L N 4.128 125.466 121.223 0.193 0.000 2.343 39 L HA 0.635 4.961 4.340 -0.024 0.000 0.278 39 L C -0.560 176.352 176.870 0.070 0.000 0.996 39 L CA -0.143 54.781 54.840 0.140 0.000 0.831 39 L CB 1.625 43.669 42.059 -0.026 0.000 1.232 39 L HN 0.703 nan 8.230 nan 0.000 0.413 40 D N 6.038 126.449 120.400 0.019 0.000 2.411 40 D HA 0.241 4.867 4.640 -0.024 0.000 0.225 40 D C -0.623 175.546 176.300 -0.217 0.000 1.156 40 D CA 0.049 53.838 54.000 -0.352 0.000 0.874 40 D CB 0.459 40.876 40.800 -0.639 0.000 1.034 40 D HN 0.528 nan 8.370 nan 0.000 0.502 41 M N 4.872 124.267 119.600 -0.343 0.000 2.108 41 M HA 0.286 4.752 4.480 -0.024 0.000 0.347 41 M C -0.636 175.543 176.300 -0.201 0.000 1.326 41 M CA -0.693 54.456 55.300 -0.253 0.000 1.126 41 M CB 0.337 32.770 32.600 -0.278 0.000 1.606 41 M HN 0.340 nan 8.290 nan 0.000 0.462 42 F N 0.508 120.285 119.950 -0.288 0.000 2.706 42 F HA 0.972 5.483 4.527 -0.027 0.000 0.328 42 F C -0.585 175.109 175.800 -0.177 0.000 1.123 42 F CA -1.057 56.797 58.000 -0.243 0.000 0.978 42 F CB 1.131 39.985 39.000 -0.243 0.000 1.404 42 F HN 0.442 nan 8.300 nan 0.000 0.497 43 T N -2.259 112.211 114.554 -0.140 0.000 2.909 43 T HA 0.328 4.664 4.350 -0.024 0.000 0.299 43 T C 0.004 174.705 174.700 0.002 0.000 1.073 43 T CA -0.689 61.285 62.100 -0.210 0.000 0.999 43 T CB 1.994 70.806 68.868 -0.094 0.000 1.098 43 T HN 0.797 nan 8.240 nan 0.000 0.477 44 Q N 0.287 119.980 119.800 -0.179 0.000 2.124 44 Q HA -0.034 4.292 4.340 -0.024 0.000 0.202 44 Q C 0.017 175.615 176.000 -0.671 0.000 0.977 44 Q CA 1.667 57.189 55.803 -0.468 0.000 0.850 44 Q CB -0.061 28.147 28.738 -0.883 0.000 0.901 44 Q HN 0.804 nan 8.270 nan 0.000 0.429 45 W N 0.137 121.468 121.300 0.051 0.000 2.220 45 W HA 0.329 4.990 4.660 0.001 0.000 0.380 45 W C -0.508 176.027 176.519 0.026 0.000 0.682 45 W CA -0.934 56.430 57.345 0.031 0.000 2.400 45 W CB 0.433 29.902 29.460 0.014 0.000 1.825 45 W HN -0.008 nan 8.180 nan 0.000 0.687 46 C N 0.573 119.939 119.300 0.110 0.000 2.340 46 C HA 0.672 5.118 4.460 -0.024 0.000 0.323 46 C C 1.801 176.828 174.990 0.061 0.000 1.260 46 C CA -0.036 59.032 59.018 0.084 0.000 1.464 46 C CB 0.142 27.915 27.740 0.054 0.000 2.156 46 C HN 0.703 nan 8.230 nan 0.000 0.476 47 G N 5.953 114.792 108.800 0.066 0.000 2.511 47 G HA2 -0.083 3.863 3.960 -0.024 0.000 0.216 47 G HA3 -0.083 3.863 3.960 -0.024 0.000 0.216 47 G C -0.233 174.690 174.900 0.038 0.000 1.218 47 G CA 1.419 46.550 45.100 0.052 0.000 0.788 47 G HN 0.716 nan 8.290 nan 0.000 0.560 48 P HA -0.106 nan 4.420 nan 0.000 0.218 48 P C 2.039 179.368 177.300 0.048 0.000 1.148 48 P CA 1.819 64.948 63.100 0.048 0.000 0.822 48 P CB -0.087 31.646 31.700 0.054 0.000 0.784 49 S N -0.256 115.461 115.700 0.029 0.000 2.368 49 S HA -0.148 4.308 4.470 -0.024 0.000 0.224 49 S C 2.139 176.722 174.600 -0.028 0.000 1.029 49 S CA 1.321 59.523 58.200 0.003 0.000 0.988 49 S CB -0.650 62.560 63.200 0.017 0.000 0.838 49 S HN 0.075 nan 8.310 nan 0.000 0.462 50 K N 0.390 120.775 120.400 -0.025 0.000 2.097 50 K HA 0.029 4.335 4.320 -0.024 0.000 0.205 50 K C 2.166 178.753 176.600 -0.022 0.000 1.050 50 K CA 1.060 57.319 56.287 -0.046 0.000 0.938 50 K CB -0.446 32.035 32.500 -0.032 0.000 0.718 50 K HN 0.397 nan 8.250 nan 0.000 0.442 51 A N 0.939 123.761 122.820 0.004 0.000 1.933 51 A HA -0.143 4.163 4.320 -0.024 0.000 0.218 51 A C 2.059 179.654 177.584 0.017 0.000 1.175 51 A CA 1.319 53.362 52.037 0.009 0.000 0.628 51 A CB -0.327 18.685 19.000 0.021 0.000 0.814 51 A HN 0.270 nan 8.150 nan 0.000 0.444 52 M N -0.717 118.913 119.600 0.049 0.000 2.319 52 M HA -0.018 4.448 4.480 -0.024 0.000 0.265 52 M C 2.497 178.855 176.300 0.096 0.000 1.068 52 M CA 1.105 56.466 55.300 0.101 0.000 1.118 52 M CB -1.341 31.380 32.600 0.202 0.000 1.395 52 M HN 0.502 nan 8.290 nan 0.000 0.435 53 A N 1.623 124.460 122.820 0.030 0.000 1.894 53 A HA -0.205 4.101 4.320 -0.024 0.000 0.220 53 A C -0.266 177.346 177.584 0.048 0.000 1.237 53 A CA 2.153 54.197 52.037 0.012 0.000 0.660 53 A CB -2.287 16.669 19.000 -0.074 0.000 0.835 53 A HN 0.305 nan 8.150 nan 0.000 0.461 54 P HA -0.164 nan 4.420 nan 0.000 0.215 54 P C 1.220 178.511 177.300 -0.014 0.000 1.157 54 P CA 1.762 64.851 63.100 -0.017 0.000 0.868 54 P CB -0.106 31.570 31.700 -0.041 0.000 0.788 55 K N -1.902 118.492 120.400 -0.010 0.000 2.097 55 K HA -0.187 4.119 4.320 -0.024 0.000 0.206 55 K C 2.263 178.941 176.600 0.130 0.000 1.049 55 K CA 1.292 57.564 56.287 -0.025 0.000 0.933 55 K CB -0.718 31.688 32.500 -0.155 0.000 0.717 55 K HN 0.136 nan 8.250 nan 0.000 0.442 56 Y N 2.501 122.827 120.300 0.043 0.000 2.242 56 Y HA -0.182 4.354 4.550 -0.023 0.000 0.291 56 Y C 2.095 177.948 175.900 -0.077 0.000 1.137 56 Y CA 1.373 59.499 58.100 0.043 0.000 1.181 56 Y CB 0.085 38.619 38.460 0.124 0.000 0.989 56 Y HN 0.039 nan 8.280 nan 0.000 0.527 57 E N 0.429 120.610 120.200 -0.031 0.000 2.077 57 E HA -0.212 4.124 4.350 -0.024 0.000 0.193 57 E C 2.054 178.520 176.600 -0.224 0.000 0.989 57 E CA 1.462 57.778 56.400 -0.141 0.000 0.800 57 E CB -0.226 29.437 29.700 -0.063 0.000 0.746 57 E HN 0.537 nan 8.360 nan 0.000 0.452 58 K N 0.486 120.791 120.400 -0.159 0.000 2.097 58 K HA -0.034 4.272 4.320 -0.024 0.000 0.205 58 K C 2.402 178.866 176.600 -0.228 0.000 1.050 58 K CA 0.564 56.756 56.287 -0.158 0.000 0.938 58 K CB -0.137 32.306 32.500 -0.097 0.000 0.718 58 K HN 0.072 nan 8.250 nan 0.000 0.442 59 L N 0.618 121.680 121.223 -0.267 0.000 2.042 59 L HA -0.209 4.117 4.340 -0.024 0.000 0.210 59 L C 2.571 178.961 176.870 -0.801 0.000 1.076 59 L CA 1.172 55.809 54.840 -0.339 0.000 0.749 59 L CB -0.574 41.311 42.059 -0.290 0.000 0.893 59 L HN 0.215 nan 8.230 nan 0.000 0.432 60 A N -0.202 121.891 122.820 -1.211 0.000 1.972 60 A HA -0.221 4.085 4.320 -0.024 0.000 0.219 60 A C 2.119 179.450 177.584 -0.422 0.000 1.169 60 A CA 1.709 53.065 52.037 -1.136 0.000 0.635 60 A CB -0.369 18.186 19.000 -0.742 0.000 0.810 60 A HN 0.495 nan 8.150 nan 0.000 0.446 61 E N -0.812 119.192 120.200 -0.327 0.000 2.158 61 E HA -0.124 4.212 4.350 -0.024 0.000 0.191 61 E C 1.877 178.360 176.600 -0.195 0.000 0.982 61 E CA 1.077 57.359 56.400 -0.196 0.000 0.823 61 E CB -0.045 29.556 29.700 -0.164 0.000 0.766 61 E HN 0.603 nan 8.360 nan 0.000 0.468 62 E N -0.278 119.758 120.200 -0.273 0.000 2.170 62 E HA -0.043 4.293 4.350 -0.024 0.000 0.191 62 E C -0.327 175.969 176.600 -0.506 0.000 0.981 62 E CA 0.720 56.874 56.400 -0.410 0.000 0.830 62 E CB 0.187 29.555 29.700 -0.553 0.000 0.775 62 E HN 0.209 nan 8.360 nan 0.000 0.470 63 Y N 0.401 120.690 120.300 -0.017 0.000 2.721 63 Y HA 0.272 4.808 4.550 -0.024 0.000 0.328 63 Y C 0.627 176.614 175.900 0.144 0.000 1.003 63 Y CA -0.348 57.812 58.100 0.100 0.000 1.275 63 Y CB 0.484 39.083 38.460 0.232 0.000 1.097 63 Y HN -0.085 nan 8.280 nan 0.000 0.514 64 L N 1.251 122.574 121.223 0.166 0.000 2.478 64 L HA -0.072 4.254 4.340 -0.024 0.000 0.223 64 L C 1.378 178.329 176.870 0.134 0.000 1.140 64 L CA 0.712 55.628 54.840 0.126 0.000 0.842 64 L CB 0.006 42.098 42.059 0.054 0.000 0.953 64 L HN 0.584 nan 8.230 nan 0.000 0.452 65 D N -0.444 120.047 120.400 0.152 0.000 2.328 65 D HA 0.030 4.656 4.640 -0.024 0.000 0.226 65 D C 0.390 176.737 176.300 0.079 0.000 1.066 65 D CA 0.252 54.312 54.000 0.100 0.000 0.861 65 D CB 0.290 41.143 40.800 0.088 0.000 0.912 65 D HN 0.081 nan 8.370 nan 0.000 0.521 66 V N 1.212 121.202 119.914 0.128 0.000 2.656 66 V HA 0.332 4.437 4.120 -0.024 0.000 0.307 66 V C 0.080 176.179 176.094 0.008 0.000 1.051 66 V CA -0.951 61.343 62.300 -0.009 0.000 0.893 66 V CB 2.477 34.226 31.823 -0.123 0.000 0.999 66 V HN 0.001 nan 8.190 nan 0.000 0.426 67 I N 4.434 124.936 120.570 -0.113 0.000 2.325 67 I HA 0.382 4.538 4.170 -0.024 0.000 0.291 67 I C -0.960 175.070 176.117 -0.145 0.000 1.019 67 I CA 0.018 61.307 61.300 -0.018 0.000 1.302 67 I CB 0.745 38.742 38.000 -0.006 0.000 1.401 67 I HN 0.419 nan 8.210 nan 0.000 0.485 68 F N 7.011 126.978 119.950 0.028 0.000 2.427 68 F HA 0.590 5.102 4.527 -0.024 0.000 0.346 68 F C 0.054 175.937 175.800 0.138 0.000 1.120 68 F CA -0.409 57.619 58.000 0.047 0.000 1.033 68 F CB 1.085 39.972 39.000 -0.188 0.000 1.126 68 F HN 0.159 nan 8.300 nan 0.000 0.462 69 L N 3.053 124.505 121.223 0.381 0.000 2.257 69 L HA 0.718 5.044 4.340 -0.024 0.000 0.257 69 L C -1.021 176.064 176.870 0.359 0.000 1.033 69 L CA -1.279 53.750 54.840 0.316 0.000 0.835 69 L CB 2.714 44.918 42.059 0.241 0.000 1.398 69 L HN 0.534 nan 8.230 nan 0.000 0.429 70 K N 0.763 121.312 120.400 0.248 0.000 2.523 70 K HA 0.719 5.025 4.320 -0.024 0.000 0.257 70 K C -1.914 174.813 176.600 0.211 0.000 0.932 70 K CA -0.785 55.638 56.287 0.227 0.000 0.812 70 K CB 2.712 35.331 32.500 0.198 0.000 1.326 70 K HN 0.361 nan 8.250 nan 0.000 0.433 71 L N 2.011 123.309 121.223 0.125 0.000 2.376 71 L HA 0.400 4.726 4.340 -0.024 0.000 0.275 71 L C -1.296 175.295 176.870 -0.465 0.000 0.987 71 L CA -0.186 54.582 54.840 -0.120 0.000 0.828 71 L CB 1.759 43.643 42.059 -0.292 0.000 1.249 71 L HN 0.802 nan 8.230 nan 0.000 0.409 72 D N 4.313 124.364 120.400 -0.582 0.000 2.352 72 D HA 0.097 4.723 4.640 -0.024 0.000 0.245 72 D C -0.552 175.403 176.300 -0.575 0.000 1.224 72 D CA -0.151 53.236 54.000 -1.021 0.000 0.879 72 D CB 0.550 41.011 40.800 -0.566 0.000 1.057 72 D HN 0.656 nan 8.370 nan 0.000 0.491 73 C N 6.091 125.050 119.300 -0.569 0.000 2.896 73 C HA 0.168 4.614 4.460 -0.024 0.000 0.499 73 C C 0.742 175.593 174.990 -0.232 0.000 1.022 73 C CA -0.903 57.919 59.018 -0.326 0.000 1.127 73 C CB -2.480 25.093 27.740 -0.278 0.000 1.452 73 C HN 0.540 nan 8.230 nan 0.000 0.580 74 N N 0.666 119.250 118.700 -0.193 0.000 2.776 74 N HA 0.275 5.001 4.740 -0.024 0.000 0.319 74 N C 0.818 176.284 175.510 -0.074 0.000 1.316 74 N CA -0.731 52.252 53.050 -0.113 0.000 0.890 74 N CB 0.147 38.577 38.487 -0.095 0.000 1.165 74 N HN 0.128 nan 8.380 nan 0.000 0.596 75 Q N -0.308 119.467 119.800 -0.041 0.000 2.050 75 Q HA -0.162 4.163 4.340 -0.024 0.000 0.202 75 Q C 1.656 177.639 176.000 -0.028 0.000 0.980 75 Q CA 1.877 57.663 55.803 -0.027 0.000 0.840 75 Q CB -0.366 28.365 28.738 -0.011 0.000 0.898 75 Q HN 0.779 nan 8.270 nan 0.000 0.424 76 E N -0.483 119.700 120.200 -0.030 0.000 2.049 76 E HA -0.199 4.137 4.350 -0.024 0.000 0.198 76 E C 0.525 177.107 176.600 -0.030 0.000 1.007 76 E CA 1.373 57.759 56.400 -0.024 0.000 0.809 76 E CB -0.062 29.625 29.700 -0.022 0.000 0.749 76 E HN 0.384 nan 8.360 nan 0.000 0.450 77 N N 0.751 119.416 118.700 -0.058 0.000 2.322 77 N HA -0.025 4.701 4.740 -0.024 0.000 0.216 77 N C 0.963 176.432 175.510 -0.068 0.000 1.144 77 N CA 0.089 53.098 53.050 -0.068 0.000 0.830 77 N CB 0.385 38.803 38.487 -0.117 0.000 1.034 77 N HN 0.220 nan 8.380 nan 0.000 0.484 78 K N 1.195 121.565 120.400 -0.050 0.000 2.074 78 K HA -0.189 4.117 4.320 -0.024 0.000 0.209 78 K C 1.789 178.374 176.600 -0.024 0.000 1.048 78 K CA 1.969 58.230 56.287 -0.042 0.000 0.926 78 K CB 0.016 32.500 32.500 -0.027 0.000 0.713 78 K HN 0.261 nan 8.250 nan 0.000 0.444 79 T N -0.139 114.413 114.554 -0.003 0.000 2.777 79 T HA -0.170 4.166 4.350 -0.024 0.000 0.266 79 T C 1.871 176.595 174.700 0.041 0.000 1.040 79 T CA 1.136 63.249 62.100 0.023 0.000 1.141 79 T CB -0.334 68.559 68.868 0.040 0.000 0.868 79 T HN 0.210 nan 8.240 nan 0.000 0.444 80 L N 1.862 123.102 121.223 0.028 0.000 2.056 80 L HA 0.341 4.667 4.340 -0.024 0.000 0.207 80 L C 2.852 179.697 176.870 -0.041 0.000 1.078 80 L CA 1.681 56.540 54.840 0.032 0.000 0.749 80 L CB -1.331 40.705 42.059 -0.039 0.000 0.901 80 L HN 0.341 nan 8.230 nan 0.000 0.433 81 A N -0.333 122.433 122.820 -0.090 0.000 1.908 81 A HA -0.283 4.022 4.320 -0.024 0.000 0.218 81 A C 2.454 180.004 177.584 -0.058 0.000 1.181 81 A CA 2.061 54.030 52.037 -0.114 0.000 0.627 81 A CB -0.683 18.240 19.000 -0.128 0.000 0.818 81 A HN 0.528 nan 8.150 nan 0.000 0.445 82 K N -0.309 120.076 120.400 -0.026 0.000 2.009 82 K HA -0.250 4.055 4.320 -0.024 0.000 0.210 82 K C 2.069 178.682 176.600 0.021 0.000 1.049 82 K CA 1.983 58.267 56.287 -0.004 0.000 0.929 82 K CB -0.212 32.291 32.500 0.005 0.000 0.714 82 K HN 0.574 nan 8.250 nan 0.000 0.440 83 E N 0.394 120.628 120.200 0.056 0.000 2.072 83 E HA -0.130 4.206 4.350 -0.024 0.000 0.191 83 E C 2.063 178.735 176.600 0.120 0.000 0.985 83 E CA 0.917 57.379 56.400 0.103 0.000 0.801 83 E CB 0.001 29.805 29.700 0.175 0.000 0.750 83 E HN 0.330 nan 8.360 nan 0.000 0.452 84 L N -0.187 121.090 121.223 0.090 0.000 2.201 84 L HA 0.034 4.360 4.340 -0.024 0.000 0.212 84 L C 0.869 177.752 176.870 0.022 0.000 1.105 84 L CA 0.519 55.394 54.840 0.059 0.000 0.775 84 L CB -0.440 41.565 42.059 -0.091 0.000 0.913 84 L HN 0.362 nan 8.230 nan 0.000 0.440 85 G N 1.400 110.200 108.800 -0.000 0.000 3.421 85 G HA2 -0.217 3.729 3.960 -0.024 0.000 0.656 85 G HA3 -0.217 3.729 3.960 -0.024 0.000 0.656 85 G C -0.914 173.966 174.900 -0.034 0.000 1.007 85 G CA -0.186 44.910 45.100 -0.008 0.000 0.811 85 G HN 0.205 nan 8.290 nan 0.000 0.433 86 I N 2.030 122.572 120.570 -0.045 0.000 2.644 86 I HA 0.670 4.826 4.170 -0.024 0.000 0.291 86 I C 0.585 176.674 176.117 -0.047 0.000 1.180 86 I CA -1.476 59.788 61.300 -0.061 0.000 1.040 86 I CB 1.385 39.324 38.000 -0.101 0.000 1.255 86 I HN 0.599 nan 8.210 nan 0.000 0.422 87 R N 3.838 124.315 120.500 -0.039 0.000 2.306 87 R HA 0.343 4.669 4.340 -0.024 0.000 0.183 87 R C -0.427 175.856 176.300 -0.028 0.000 0.937 87 R CA 0.060 56.143 56.100 -0.027 0.000 1.118 87 R CB 0.612 30.903 30.300 -0.014 0.000 1.224 87 R HN 0.380 nan 8.270 nan 0.000 0.597 88 V N 2.757 122.654 119.914 -0.028 0.000 2.509 88 V HA 0.236 4.341 4.120 -0.024 0.000 0.284 88 V C -0.029 176.036 176.094 -0.049 0.000 1.047 88 V CA -0.473 61.812 62.300 -0.023 0.000 0.952 88 V CB 1.837 33.656 31.823 -0.006 0.000 0.988 88 V HN -0.074 nan 8.190 nan 0.000 0.469 89 V N 7.333 127.222 119.914 -0.042 0.000 2.417 89 V HA 0.443 4.549 4.120 -0.024 0.000 0.291 89 V C -1.915 174.153 176.094 -0.043 0.000 1.024 89 V CA -1.387 60.874 62.300 -0.065 0.000 0.861 89 V CB 1.748 33.543 31.823 -0.048 0.000 0.985 89 V HN 0.793 nan 8.190 nan 0.000 0.436 90 P HA 0.483 nan 4.420 nan 0.000 0.280 90 P C -0.687 176.441 177.300 -0.285 0.000 1.272 90 P CA -0.371 62.587 63.100 -0.237 0.000 0.819 90 P CB 1.635 33.115 31.700 -0.365 0.000 1.122 91 T N 0.716 115.011 114.554 -0.431 0.000 2.921 91 T HA 0.519 4.855 4.350 -0.024 0.000 0.297 91 T C -0.982 173.442 174.700 -0.459 0.000 1.013 91 T CA -0.059 61.868 62.100 -0.289 0.000 0.990 91 T CB 0.298 69.079 68.868 -0.144 0.000 1.023 91 T HN 0.101 nan 8.240 nan 0.000 0.447 92 F N 3.121 123.050 119.950 -0.034 0.000 2.411 92 F HA 0.505 5.018 4.527 -0.023 0.000 0.352 92 F C 0.764 176.554 175.800 -0.017 0.000 1.123 92 F CA -1.088 56.895 58.000 -0.029 0.000 1.044 92 F CB 1.148 40.148 39.000 0.001 0.000 1.135 92 F HN 0.005 nan 8.300 nan 0.000 0.461 93 K N 4.228 124.694 120.400 0.109 0.000 2.159 93 K HA 0.552 4.858 4.320 -0.024 0.000 0.266 93 K C -0.897 175.758 176.600 0.091 0.000 0.975 93 K CA -0.647 55.684 56.287 0.074 0.000 0.865 93 K CB 2.272 34.785 32.500 0.021 0.000 1.087 93 K HN 0.436 nan 8.250 nan 0.000 0.446 94 I N 3.957 124.566 120.570 0.066 0.000 2.362 94 I HA 0.284 4.440 4.170 -0.024 0.000 0.289 94 I C -0.635 175.505 176.117 0.038 0.000 0.994 94 I CA -0.496 60.822 61.300 0.030 0.000 1.158 94 I CB 0.999 38.997 38.000 -0.003 0.000 1.315 94 I HN 0.265 nan 8.210 nan 0.000 0.451 95 L N 6.332 127.577 121.223 0.035 0.000 2.341 95 L HA 0.734 5.060 4.340 -0.024 0.000 0.267 95 L C -0.335 176.543 176.870 0.014 0.000 1.009 95 L CA -0.626 54.244 54.840 0.050 0.000 0.819 95 L CB 1.725 43.839 42.059 0.092 0.000 1.323 95 L HN 0.460 nan 8.230 nan 0.000 0.425 96 K N 1.033 121.446 120.400 0.022 0.000 2.570 96 K HA 0.404 4.710 4.320 -0.024 0.000 0.256 96 K C -1.045 175.565 176.600 0.016 0.000 0.939 96 K CA -0.443 55.847 56.287 0.005 0.000 0.833 96 K CB 1.239 33.734 32.500 -0.008 0.000 1.318 96 K HN 0.442 nan 8.250 nan 0.000 0.433 97 E N 2.604 122.810 120.200 0.011 0.000 2.596 97 E HA -0.181 4.155 4.350 -0.024 0.000 0.272 97 E C -0.950 175.665 176.600 0.025 0.000 1.039 97 E CA 1.288 57.696 56.400 0.012 0.000 0.804 97 E CB -1.710 27.995 29.700 0.009 0.000 1.373 97 E HN 0.877 nan 8.360 nan 0.000 0.404 98 N N -1.804 116.919 118.700 0.039 0.000 2.753 98 N HA -0.237 4.489 4.740 -0.024 0.000 0.251 98 N C -1.060 174.524 175.510 0.123 0.000 1.097 98 N CA 1.525 54.620 53.050 0.076 0.000 0.786 98 N CB -1.376 37.131 38.487 0.032 0.000 1.137 98 N HN 0.607 nan 8.380 nan 0.000 0.566 99 S N -2.736 113.030 115.700 0.110 0.000 2.564 99 S HA 0.697 5.153 4.470 -0.024 0.000 0.274 99 S C -0.322 174.352 174.600 0.123 0.000 1.124 99 S CA -0.995 57.280 58.200 0.126 0.000 0.869 99 S CB 2.319 65.561 63.200 0.070 0.000 1.105 99 S HN 0.002 nan 8.310 nan 0.000 0.472 100 V N 2.899 122.898 119.914 0.141 0.000 2.479 100 V HA 0.187 4.293 4.120 -0.024 0.000 0.281 100 V C 1.242 177.377 176.094 0.069 0.000 1.031 100 V CA 0.302 62.669 62.300 0.112 0.000 1.038 100 V CB 0.627 32.523 31.823 0.121 0.000 0.981 100 V HN 1.019 nan 8.190 nan 0.000 0.478 101 V N 2.035 121.978 119.914 0.049 0.000 3.604 101 V HA 0.682 4.787 4.120 -0.024 0.000 0.277 101 V C 0.693 176.799 176.094 0.021 0.000 1.399 101 V CA 0.730 63.047 62.300 0.029 0.000 1.034 101 V CB 0.244 32.076 31.823 0.016 0.000 0.824 101 V HN 0.836 nan 8.190 nan 0.000 0.439 102 G N -0.223 108.592 108.800 0.026 0.000 2.692 102 G HA2 0.673 4.619 3.960 -0.024 0.000 0.291 102 G HA3 0.673 4.619 3.960 -0.024 0.000 0.291 102 G C -1.899 173.024 174.900 0.038 0.000 1.423 102 G CA -0.373 44.740 45.100 0.021 0.000 0.843 102 G HN 0.312 nan 8.290 nan 0.000 0.486 103 E N -0.397 119.828 120.200 0.041 0.000 2.354 103 E HA 0.486 4.822 4.350 -0.024 0.000 0.283 103 E C -1.965 174.679 176.600 0.072 0.000 0.938 103 E CA -0.617 55.821 56.400 0.062 0.000 0.777 103 E CB 2.637 32.366 29.700 0.048 0.000 1.222 103 E HN 0.361 nan 8.360 nan 0.000 0.423 104 V N 3.221 123.212 119.914 0.127 0.000 2.443 104 V HA 0.380 4.486 4.120 -0.024 0.000 0.293 104 V C -0.090 176.121 176.094 0.195 0.000 1.021 104 V CA -0.587 61.798 62.300 0.142 0.000 0.848 104 V CB 1.611 33.513 31.823 0.132 0.000 0.998 104 V HN 0.788 nan 8.190 nan 0.000 0.424 105 T N 1.407 116.033 114.554 0.119 0.000 2.799 105 T HA 0.803 5.139 4.350 -0.024 0.000 0.286 105 T C 0.321 175.086 174.700 0.108 0.000 0.973 105 T CA 0.266 62.419 62.100 0.088 0.000 1.035 105 T CB 1.362 70.256 68.868 0.042 0.000 0.932 105 T HN 1.959 nan 8.240 nan 0.000 0.469 106 G N 1.308 110.169 108.800 0.102 0.000 2.712 106 G HA2 0.336 4.282 3.960 -0.024 0.000 0.683 106 G HA3 0.336 4.282 3.960 -0.024 0.000 0.683 106 G C 0.063 175.093 174.900 0.216 0.000 1.320 106 G CA -0.463 44.705 45.100 0.113 0.000 0.847 106 G HN 1.721 nan 8.290 nan 0.000 0.553 107 A N 0.259 123.186 122.820 0.178 0.000 3.063 107 A HA 0.552 4.858 4.320 -0.024 0.000 0.263 107 A C 0.764 178.451 177.584 0.172 0.000 1.736 107 A CA 0.413 52.581 52.037 0.219 0.000 1.408 107 A CB -0.462 18.628 19.000 0.150 0.000 1.108 107 A HN 0.526 nan 8.150 nan 0.000 0.621 108 K N 1.012 121.509 120.400 0.162 0.000 2.357 108 K HA 0.181 4.487 4.320 -0.024 0.000 0.251 108 K C 0.010 176.646 176.600 0.060 0.000 1.069 108 K CA -0.430 55.919 56.287 0.102 0.000 0.994 108 K CB 0.607 33.151 32.500 0.072 0.000 1.411 108 K HN 0.555 nan 8.250 nan 0.000 0.450 109 Y N 3.498 123.788 120.300 -0.016 0.000 2.070 109 Y HA -0.309 4.227 4.550 -0.024 0.000 0.280 109 Y C 1.521 177.399 175.900 -0.036 0.000 1.148 109 Y CA 2.004 60.078 58.100 -0.043 0.000 1.125 109 Y CB 0.217 38.669 38.460 -0.013 0.000 0.975 109 Y HN 0.582 nan 8.280 nan 0.000 0.492 110 D N 0.074 120.483 120.400 0.014 0.000 2.116 110 D HA -0.200 4.426 4.640 -0.024 0.000 0.193 110 D C 2.041 178.267 176.300 -0.123 0.000 0.998 110 D CA 1.535 55.499 54.000 -0.059 0.000 0.836 110 D CB -0.147 40.675 40.800 0.036 0.000 0.951 110 D HN 0.304 nan 8.370 nan 0.000 0.449 111 K N 0.578 120.933 120.400 -0.075 0.000 2.057 111 K HA -0.121 4.184 4.320 -0.024 0.000 0.207 111 K C 2.212 178.736 176.600 -0.127 0.000 1.049 111 K CA 0.254 56.499 56.287 -0.070 0.000 0.931 111 K CB -0.753 31.734 32.500 -0.021 0.000 0.714 111 K HN 0.170 nan 8.250 nan 0.000 0.440 112 L N 1.356 122.457 121.223 -0.203 0.000 2.046 112 L HA -0.089 4.237 4.340 -0.024 0.000 0.208 112 L C 2.128 178.822 176.870 -0.293 0.000 1.077 112 L CA 1.331 56.003 54.840 -0.281 0.000 0.747 112 L CB -0.551 41.222 42.059 -0.476 0.000 0.896 112 L HN 0.112 nan 8.230 nan 0.000 0.432 113 L N -0.667 120.323 121.223 -0.388 0.000 2.017 113 L HA -0.240 4.086 4.340 -0.024 0.000 0.208 113 L C 2.548 179.289 176.870 -0.214 0.000 1.073 113 L CA 1.814 56.450 54.840 -0.339 0.000 0.745 113 L CB -0.299 41.534 42.059 -0.378 0.000 0.894 113 L HN 0.413 nan 8.230 nan 0.000 0.432 114 E N -0.240 119.864 120.200 -0.159 0.000 2.118 114 E HA -0.242 4.094 4.350 -0.024 0.000 0.195 114 E C 2.096 178.632 176.600 -0.106 0.000 0.992 114 E CA 1.148 57.485 56.400 -0.105 0.000 0.804 114 E CB -0.184 29.474 29.700 -0.070 0.000 0.741 114 E HN 0.596 nan 8.360 nan 0.000 0.458 115 A N 1.210 123.962 122.820 -0.113 0.000 1.930 115 A HA -0.126 4.180 4.320 -0.024 0.000 0.217 115 A C 2.170 179.678 177.584 -0.125 0.000 1.175 115 A CA 0.888 52.868 52.037 -0.094 0.000 0.627 115 A CB -0.445 18.512 19.000 -0.072 0.000 0.815 115 A HN 0.121 nan 8.150 nan 0.000 0.443 116 I N -0.561 119.900 120.570 -0.181 0.000 2.252 116 I HA -0.278 3.877 4.170 -0.024 0.000 0.245 116 I C 2.658 178.620 176.117 -0.258 0.000 1.102 116 I CA 1.319 62.470 61.300 -0.248 0.000 1.385 116 I CB -0.446 37.349 38.000 -0.343 0.000 1.064 116 I HN 0.429 nan 8.210 nan 0.000 0.414 117 Q N 0.688 120.349 119.800 -0.232 0.000 2.224 117 Q HA -0.123 4.203 4.340 -0.024 0.000 0.203 117 Q C 2.410 178.347 176.000 -0.104 0.000 0.970 117 Q CA 1.469 57.172 55.803 -0.166 0.000 0.865 117 Q CB -0.201 28.471 28.738 -0.109 0.000 0.922 117 Q HN 0.561 nan 8.270 nan 0.000 0.445 118 A N 1.108 123.871 122.820 -0.094 0.000 1.897 118 A HA 0.003 4.309 4.320 -0.024 0.000 0.215 118 A C 2.284 179.831 177.584 -0.063 0.000 1.181 118 A CA 1.314 53.313 52.037 -0.063 0.000 0.620 118 A CB -0.570 18.399 19.000 -0.053 0.000 0.821 118 A HN 0.363 nan 8.150 nan 0.000 0.443 119 A N -0.129 122.640 122.820 -0.083 0.000 1.930 119 A HA -0.104 4.202 4.320 -0.024 0.000 0.217 119 A C 2.233 179.772 177.584 -0.074 0.000 1.175 119 A CA 1.315 53.306 52.037 -0.077 0.000 0.627 119 A CB -0.401 18.540 19.000 -0.097 0.000 0.815 119 A HN 0.529 nan 8.150 nan 0.000 0.443 120 R N 0.499 120.943 120.500 -0.093 0.000 2.075 120 R HA -0.033 4.293 4.340 -0.024 0.000 0.232 120 R C 1.371 177.649 176.300 -0.036 0.000 1.126 120 R CA 1.174 57.234 56.100 -0.067 0.000 0.963 120 R CB -0.326 29.926 30.300 -0.079 0.000 0.858 120 R HN 0.666 nan 8.270 nan 0.000 0.435 121 S N 0.000 115.678 115.700 -0.037 0.000 2.498 121 S HA 0.000 4.456 4.470 -0.024 0.000 0.327 121 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 121 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517