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 3dhx_1_A DATA FIRST_RESID 2 DATA SEQUENCE LDIPEDYQER LQAEPFTDCV PMLRLEFTGQ SVDAPLLSET ARRFNVNNNI DATA SEQUENCE ISAQMDYAGG VKFGIMLTEM HGTQQDTQAA IAWLQEHHVK VEVLGYVLE 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.880 176.870 0.017 0.000 1.165 2 L CA 0.000 54.851 54.840 0.018 0.000 0.813 2 L CB 0.000 42.075 42.059 0.026 0.000 0.961 3 D N 2.801 123.214 120.400 0.020 0.000 2.702 3 D HA -0.213 4.424 4.640 -0.005 0.000 0.233 3 D C -0.203 176.109 176.300 0.019 0.000 1.164 3 D CA 1.313 55.326 54.000 0.020 0.000 0.638 3 D CB -2.086 38.723 40.800 0.016 0.000 1.041 3 D HN 0.625 nan 8.370 nan 0.000 0.422 4 I N -5.720 114.867 120.570 0.029 0.000 2.863 4 I HA 0.755 4.921 4.170 -0.005 0.000 0.311 4 I C -2.370 173.795 176.117 0.079 0.000 1.026 4 I CA -2.914 58.409 61.300 0.038 0.000 1.077 4 I CB 1.632 39.649 38.000 0.027 0.000 1.262 4 I HN -0.357 nan 8.210 nan 0.000 0.461 5 P HA 0.072 nan 4.420 nan 0.000 0.266 5 P C 0.011 177.395 177.300 0.140 0.000 1.195 5 P CA 0.046 63.235 63.100 0.148 0.000 0.768 5 P CB 0.499 32.349 31.700 0.249 0.000 0.838 6 E N 1.077 121.327 120.200 0.083 0.000 2.160 6 E HA -0.221 4.126 4.350 -0.005 0.000 0.195 6 E C 0.954 177.575 176.600 0.035 0.000 0.991 6 E CA 1.161 57.593 56.400 0.054 0.000 0.810 6 E CB -0.156 29.563 29.700 0.032 0.000 0.742 6 E HN 0.515 nan 8.360 nan 0.000 0.466 7 D N -0.088 120.321 120.400 0.015 0.000 2.144 7 D HA -0.155 4.481 4.640 -0.005 0.000 0.199 7 D C 1.627 177.821 176.300 -0.176 0.000 0.984 7 D CA 1.164 55.105 54.000 -0.097 0.000 0.834 7 D CB -0.218 40.477 40.800 -0.175 0.000 0.955 7 D HN 0.275 nan 8.370 nan 0.000 0.465 8 Y N 1.051 121.365 120.300 0.024 0.000 2.243 8 Y HA -0.035 4.512 4.550 -0.005 0.000 0.293 8 Y C 2.580 178.493 175.900 0.023 0.000 1.124 8 Y CA 0.721 58.837 58.100 0.026 0.000 1.159 8 Y CB -0.278 38.195 38.460 0.021 0.000 1.008 8 Y HN -0.044 nan 8.280 nan 0.000 0.527 9 Q N -0.057 119.834 119.800 0.151 0.000 2.133 9 Q HA -0.315 4.022 4.340 -0.005 0.000 0.208 9 Q C 2.031 178.066 176.000 0.058 0.000 0.991 9 Q CA 2.130 57.987 55.803 0.089 0.000 0.867 9 Q CB -0.164 28.612 28.738 0.063 0.000 0.911 9 Q HN 0.440 nan 8.270 nan 0.000 0.417 10 E N 0.405 120.623 120.200 0.031 0.000 2.107 10 E HA -0.145 4.201 4.350 -0.005 0.000 0.191 10 E C 1.562 178.167 176.600 0.008 0.000 0.982 10 E CA 1.142 57.547 56.400 0.008 0.000 0.809 10 E CB 0.193 29.884 29.700 -0.016 0.000 0.756 10 E HN 0.333 nan 8.360 nan 0.000 0.459 11 R N -0.539 119.965 120.500 0.006 0.000 2.308 11 R HA 0.196 4.533 4.340 -0.005 0.000 0.202 11 R C 0.152 176.508 176.300 0.094 0.000 0.898 11 R CA -0.440 55.672 56.100 0.020 0.000 1.046 11 R CB -0.209 30.073 30.300 -0.029 0.000 1.026 11 R HN 0.037 nan 8.270 nan 0.000 0.512 12 L N 2.873 124.168 121.223 0.120 0.000 2.453 12 L HA 0.041 4.378 4.340 -0.005 0.000 0.272 12 L C -0.199 176.756 176.870 0.142 0.000 1.182 12 L CA 0.657 55.587 54.840 0.150 0.000 0.858 12 L CB 0.882 43.017 42.059 0.126 0.000 1.120 12 L HN 0.207 nan 8.230 nan 0.000 0.474 13 Q N 3.306 123.232 119.800 0.210 0.000 2.337 13 Q HA 0.596 4.933 4.340 -0.005 0.000 0.270 13 Q C 0.188 176.349 176.000 0.268 0.000 1.043 13 Q CA -0.115 55.827 55.803 0.230 0.000 0.794 13 Q CB 1.822 30.757 28.738 0.329 0.000 1.281 13 Q HN 0.796 nan 8.270 nan 0.000 0.446 14 A N 3.592 126.529 122.820 0.194 0.000 1.930 14 A HA -0.093 4.224 4.320 -0.005 0.000 0.217 14 A C 0.716 178.487 177.584 0.310 0.000 1.175 14 A CA 1.159 53.311 52.037 0.193 0.000 0.627 14 A CB -0.196 18.874 19.000 0.116 0.000 0.815 14 A HN 0.788 nan 8.150 nan 0.000 0.443 15 E N 0.791 121.150 120.200 0.266 0.000 2.283 15 E HA 0.302 4.649 4.350 -0.005 0.000 0.278 15 E C -2.456 174.231 176.600 0.145 0.000 1.027 15 E CA -2.701 53.813 56.400 0.190 0.000 0.843 15 E CB 1.165 30.940 29.700 0.125 0.000 1.062 15 E HN 0.205 nan 8.360 nan 0.000 0.401 16 P HA 0.096 nan 4.420 nan 0.000 0.271 16 P C -0.921 176.280 177.300 -0.164 0.000 1.244 16 P CA 0.098 62.796 63.100 -0.670 0.000 0.793 16 P CB 0.199 31.427 31.700 -0.787 0.000 0.984 17 F N -3.986 115.808 119.950 -0.259 0.000 2.672 17 F HA 0.370 4.895 4.527 -0.003 0.000 0.311 17 F C -0.624 175.111 175.800 -0.107 0.000 1.113 17 F CA -1.048 56.877 58.000 -0.126 0.000 0.996 17 F CB -0.116 38.845 39.000 -0.065 0.000 1.286 17 F HN 0.034 nan 8.300 nan 0.000 0.441 18 T N 2.275 116.873 114.554 0.074 0.000 2.923 18 T HA 0.064 4.410 4.350 -0.005 0.000 0.304 18 T C -0.223 174.483 174.700 0.011 0.000 1.044 18 T CA 1.179 63.279 62.100 0.000 0.000 1.141 18 T CB -0.205 68.681 68.868 0.031 0.000 1.023 18 T HN 0.804 nan 8.240 nan 0.000 0.533 19 D N -0.179 120.183 120.400 -0.063 0.000 2.733 19 D HA -0.165 4.472 4.640 -0.005 0.000 0.232 19 D C 0.860 177.080 176.300 -0.133 0.000 1.161 19 D CA 0.676 54.640 54.000 -0.060 0.000 0.653 19 D CB -1.938 38.873 40.800 0.019 0.000 1.052 19 D HN 0.846 nan 8.370 nan 0.000 0.424 20 C N -1.598 117.426 119.300 -0.460 0.000 2.639 20 C HA 0.706 5.162 4.460 -0.005 0.000 0.360 20 C C 0.971 175.773 174.990 -0.313 0.000 1.351 20 C CA -0.702 57.855 59.018 -0.767 0.000 2.408 20 C CB 1.021 27.744 27.740 -1.696 0.000 2.517 20 C HN 0.425 nan 8.230 nan 0.000 0.696 21 V N -1.981 117.826 119.914 -0.179 0.000 2.588 21 V HA 0.758 4.875 4.120 -0.005 0.000 0.304 21 V C -2.741 173.343 176.094 -0.017 0.000 1.042 21 V CA -2.025 60.188 62.300 -0.145 0.000 0.877 21 V CB 1.484 33.089 31.823 -0.363 0.000 0.996 21 V HN 0.923 nan 8.190 nan 0.000 0.425 22 P HA 0.252 nan 4.420 nan 0.000 0.276 22 P C -0.541 176.665 177.300 -0.156 0.000 1.230 22 P CA -0.277 62.734 63.100 -0.149 0.000 0.776 22 P CB 1.099 32.735 31.700 -0.107 0.000 0.888 23 M N 4.795 124.280 119.600 -0.192 0.000 2.108 23 M HA 0.285 4.762 4.480 -0.005 0.000 0.354 23 M C -1.082 175.113 176.300 -0.175 0.000 1.229 23 M CA -0.505 54.697 55.300 -0.163 0.000 1.081 23 M CB 0.046 32.558 32.600 -0.146 0.000 1.606 23 M HN 0.267 nan 8.290 nan 0.000 0.467 24 L N 4.586 125.730 121.223 -0.132 0.000 2.334 24 L HA 0.604 4.940 4.340 -0.005 0.000 0.273 24 L C -0.180 176.641 176.870 -0.083 0.000 1.013 24 L CA -0.852 53.927 54.840 -0.101 0.000 0.816 24 L CB 1.899 43.921 42.059 -0.062 0.000 1.278 24 L HN 0.691 nan 8.230 nan 0.000 0.431 25 R N 2.748 123.209 120.500 -0.065 0.000 2.295 25 R HA 0.603 4.940 4.340 -0.005 0.000 0.324 25 R C -1.403 174.889 176.300 -0.014 0.000 0.968 25 R CA -0.521 55.559 56.100 -0.034 0.000 0.837 25 R CB 0.846 31.128 30.300 -0.030 0.000 1.133 25 R HN 0.589 nan 8.270 nan 0.000 0.450 26 L N 3.549 124.786 121.223 0.022 0.000 2.309 26 L HA 0.449 4.785 4.340 -0.005 0.000 0.282 26 L C -0.169 176.747 176.870 0.076 0.000 1.036 26 L CA -0.512 54.346 54.840 0.030 0.000 0.806 26 L CB 1.769 43.887 42.059 0.098 0.000 1.220 26 L HN 0.658 nan 8.230 nan 0.000 0.429 27 E N 2.794 123.000 120.200 0.010 0.000 2.218 27 E HA 0.404 4.751 4.350 -0.005 0.000 0.263 27 E C -1.515 175.095 176.600 0.017 0.000 0.879 27 E CA -0.610 55.841 56.400 0.084 0.000 0.762 27 E CB 1.317 31.056 29.700 0.066 0.000 1.166 27 E HN 0.306 nan 8.360 nan 0.000 0.415 28 F N 1.914 121.906 119.950 0.069 0.000 2.384 28 F HA 0.211 4.735 4.527 -0.006 0.000 0.338 28 F C 1.320 177.181 175.800 0.102 0.000 1.103 28 F CA -0.059 57.976 58.000 0.058 0.000 1.157 28 F CB 1.789 40.805 39.000 0.026 0.000 1.167 28 F HN 0.465 nan 8.300 nan 0.000 0.529 29 T N -1.243 113.430 114.554 0.199 0.000 3.380 29 T HA 0.470 4.817 4.350 -0.005 0.000 0.289 29 T C 0.634 175.430 174.700 0.160 0.000 1.012 29 T CA 0.000 62.260 62.100 0.267 0.000 0.944 29 T CB 0.172 69.139 68.868 0.165 0.000 1.172 29 T HN 1.058 nan 8.240 nan 0.000 0.502 30 G N 0.862 109.503 108.800 -0.265 0.000 2.164 30 G HA2 -0.159 3.797 3.960 -0.005 0.000 0.154 30 G HA3 -0.159 3.797 3.960 -0.005 0.000 0.154 30 G C -0.201 174.557 174.900 -0.237 0.000 1.014 30 G CA -0.822 43.953 45.100 -0.542 0.000 0.683 30 G HN 0.575 nan 8.290 nan 0.000 0.500 31 Q N 1.229 120.991 119.800 -0.063 0.000 2.395 31 Q HA 0.570 4.907 4.340 -0.005 0.000 0.271 31 Q C 0.865 176.856 176.000 -0.015 0.000 1.026 31 Q CA 0.522 56.343 55.803 0.030 0.000 0.900 31 Q CB 0.720 29.577 28.738 0.198 0.000 1.266 31 Q HN 0.323 nan 8.270 nan 0.000 0.430 32 S N 0.281 115.987 115.700 0.010 0.000 2.585 32 S HA 0.039 4.506 4.470 -0.005 0.000 0.273 32 S C 1.207 175.839 174.600 0.053 0.000 1.339 32 S CA -0.197 58.017 58.200 0.023 0.000 1.028 32 S CB 0.978 64.196 63.200 0.029 0.000 0.906 32 S HN 0.629 nan 8.310 nan 0.000 0.528 33 V N 0.232 120.188 119.914 0.071 0.000 2.913 33 V HA -0.126 3.991 4.120 -0.005 0.000 0.260 33 V C 1.193 177.308 176.094 0.034 0.000 1.098 33 V CA 1.679 64.004 62.300 0.041 0.000 1.121 33 V CB -0.749 31.083 31.823 0.015 0.000 0.714 33 V HN 0.825 nan 8.190 nan 0.000 0.487 34 D N 2.103 122.528 120.400 0.042 0.000 2.310 34 D HA 0.028 4.664 4.640 -0.005 0.000 0.212 34 D C 1.127 177.455 176.300 0.046 0.000 0.965 34 D CA 1.232 55.255 54.000 0.037 0.000 0.879 34 D CB -0.011 40.810 40.800 0.035 0.000 0.921 34 D HN 0.692 nan 8.370 nan 0.000 0.510 35 A N 2.665 125.521 122.820 0.060 0.000 2.279 35 A HA 0.342 4.658 4.320 -0.005 0.000 0.306 35 A C -2.044 175.596 177.584 0.093 0.000 1.300 35 A CA -1.221 50.859 52.037 0.073 0.000 0.925 35 A CB 0.547 19.591 19.000 0.074 0.000 1.152 35 A HN -0.110 nan 8.150 nan 0.000 0.544 36 P HA 0.219 nan 4.420 nan 0.000 0.214 36 P C 0.569 177.957 177.300 0.146 0.000 1.826 36 P CA -0.192 62.963 63.100 0.093 0.000 0.977 36 P CB 0.237 31.974 31.700 0.061 0.000 1.930 37 L N 0.197 121.543 121.223 0.205 0.000 2.027 37 L HA -0.128 4.209 4.340 -0.005 0.000 0.206 37 L C 2.480 179.528 176.870 0.297 0.000 1.074 37 L CA 1.357 56.390 54.840 0.321 0.000 0.745 37 L CB -0.700 41.525 42.059 0.278 0.000 0.898 37 L HN 0.107 nan 8.230 nan 0.000 0.433 38 L N -1.057 120.308 121.223 0.235 0.000 2.093 38 L HA -0.159 4.178 4.340 -0.005 0.000 0.208 38 L C 2.689 179.611 176.870 0.087 0.000 1.085 38 L CA 0.926 55.866 54.840 0.167 0.000 0.755 38 L CB -0.479 41.675 42.059 0.159 0.000 0.904 38 L HN 0.188 nan 8.230 nan 0.000 0.435 39 S N -0.530 115.209 115.700 0.065 0.000 2.383 39 S HA -0.190 4.276 4.470 -0.005 0.000 0.227 39 S C 1.853 176.437 174.600 -0.027 0.000 1.026 39 S CA 1.228 59.439 58.200 0.017 0.000 0.981 39 S CB -0.130 63.078 63.200 0.014 0.000 0.818 39 S HN 0.349 nan 8.310 nan 0.000 0.472 40 E N 1.542 121.723 120.200 -0.032 0.000 2.085 40 E HA -0.150 4.197 4.350 -0.005 0.000 0.194 40 E C 2.260 178.673 176.600 -0.311 0.000 0.994 40 E CA 2.025 58.331 56.400 -0.156 0.000 0.801 40 E CB -0.678 28.964 29.700 -0.096 0.000 0.743 40 E HN 0.638 nan 8.360 nan 0.000 0.453 41 T N -1.778 112.638 114.554 -0.230 0.000 2.788 41 T HA -0.082 4.265 4.350 -0.005 0.000 0.268 41 T C 2.006 176.685 174.700 -0.036 0.000 1.044 41 T CA 1.597 63.633 62.100 -0.106 0.000 1.139 41 T CB -0.636 68.291 68.868 0.098 0.000 0.867 41 T HN 0.200 nan 8.240 nan 0.000 0.454 42 A N 1.880 124.681 122.820 -0.031 0.000 1.940 42 A HA -0.077 4.240 4.320 -0.005 0.000 0.219 42 A C 2.625 180.170 177.584 -0.065 0.000 1.176 42 A CA 1.563 53.587 52.037 -0.020 0.000 0.631 42 A CB -0.601 18.394 19.000 -0.008 0.000 0.814 42 A HN 0.571 nan 8.150 nan 0.000 0.446 43 R N -1.645 118.782 120.500 -0.123 0.000 2.066 43 R HA 0.059 4.396 4.340 -0.005 0.000 0.224 43 R C 2.564 178.722 176.300 -0.236 0.000 1.122 43 R CA 0.973 56.986 56.100 -0.146 0.000 0.974 43 R CB -0.267 29.950 30.300 -0.139 0.000 0.871 43 R HN 0.489 nan 8.270 nan 0.000 0.435 44 R N -0.136 120.118 120.500 -0.411 0.000 2.081 44 R HA -0.099 4.237 4.340 -0.005 0.000 0.235 44 R C 0.864 176.696 176.300 -0.780 0.000 1.131 44 R CA 1.538 57.198 56.100 -0.733 0.000 0.960 44 R CB 0.095 29.680 30.300 -1.191 0.000 0.856 44 R HN 0.132 nan 8.270 nan 0.000 0.436 45 F N -0.535 119.298 119.950 -0.194 0.000 2.682 45 F HA 0.249 4.785 4.527 0.014 0.000 0.308 45 F C 0.358 176.108 175.800 -0.084 0.000 1.093 45 F CA -0.527 57.390 58.000 -0.138 0.000 1.244 45 F CB 0.037 38.946 39.000 -0.152 0.000 1.052 45 F HN 0.007 nan 8.300 nan 0.000 0.573 46 N N 1.285 119.999 118.700 0.023 0.000 2.725 46 N HA -0.177 4.560 4.740 -0.005 0.000 0.251 46 N C -0.753 174.789 175.510 0.053 0.000 1.031 46 N CA 0.797 53.859 53.050 0.020 0.000 0.720 46 N CB -1.056 37.438 38.487 0.011 0.000 0.930 46 N HN 0.208 nan 8.380 nan 0.000 0.543 47 V N -2.331 117.624 119.914 0.068 0.000 2.919 47 V HA 0.784 4.900 4.120 -0.005 0.000 0.316 47 V C 0.201 176.336 176.094 0.068 0.000 1.077 47 V CA -1.177 61.170 62.300 0.078 0.000 0.977 47 V CB 2.215 34.088 31.823 0.084 0.000 1.039 47 V HN 0.188 nan 8.190 nan 0.000 0.441 48 N N 2.042 120.798 118.700 0.093 0.000 2.362 48 N HA 0.465 5.201 4.740 -0.005 0.000 0.298 48 N C -1.119 174.460 175.510 0.115 0.000 1.048 48 N CA -0.296 52.801 53.050 0.078 0.000 0.858 48 N CB 1.393 39.904 38.487 0.039 0.000 1.218 48 N HN 0.873 nan 8.380 nan 0.000 0.488 49 N N 0.883 119.634 118.700 0.085 0.000 2.546 49 N HA 0.235 4.971 4.740 -0.005 0.000 0.238 49 N C -1.004 174.553 175.510 0.078 0.000 0.984 49 N CA -0.424 52.681 53.050 0.092 0.000 0.935 49 N CB 0.916 39.453 38.487 0.084 0.000 1.122 49 N HN 0.308 nan 8.380 nan 0.000 0.510 50 N N 2.921 121.684 118.700 0.104 0.000 2.437 50 N HA 0.232 4.968 4.740 -0.005 0.000 0.243 50 N C -0.421 175.126 175.510 0.061 0.000 1.041 50 N CA -0.308 52.787 53.050 0.074 0.000 0.940 50 N CB 1.533 40.078 38.487 0.097 0.000 1.133 50 N HN 0.327 nan 8.380 nan 0.000 0.506 51 I N 3.279 123.874 120.570 0.042 0.000 2.517 51 I HA -0.028 4.139 4.170 -0.005 0.000 0.285 51 I C 1.602 177.734 176.117 0.026 0.000 1.106 51 I CA 0.080 61.397 61.300 0.029 0.000 1.402 51 I CB 0.711 38.725 38.000 0.024 0.000 1.399 51 I HN 0.517 nan 8.210 nan 0.000 0.535 52 I N 4.244 124.813 120.570 -0.002 0.000 2.385 52 I HA -0.055 4.112 4.170 -0.005 0.000 0.244 52 I C 0.814 176.937 176.117 0.010 0.000 1.089 52 I CA 0.791 62.087 61.300 -0.007 0.000 1.410 52 I CB -0.004 37.911 38.000 -0.142 0.000 1.117 52 I HN 0.724 nan 8.210 nan 0.000 0.429 53 S N -0.420 115.277 115.700 -0.005 0.000 2.615 53 S HA 0.850 5.317 4.470 -0.005 0.000 0.269 53 S C -0.937 173.668 174.600 0.008 0.000 1.161 53 S CA -0.629 57.575 58.200 0.007 0.000 0.817 53 S CB 2.340 65.546 63.200 0.009 0.000 1.131 53 S HN 0.255 nan 8.310 nan 0.000 0.467 54 A N 0.709 123.536 122.820 0.013 0.000 2.589 54 A HA 0.768 5.085 4.320 -0.005 0.000 0.296 54 A C -1.823 175.772 177.584 0.019 0.000 1.062 54 A CA -0.702 51.346 52.037 0.017 0.000 0.686 54 A CB 1.719 20.723 19.000 0.006 0.000 1.282 54 A HN 0.586 nan 8.150 nan 0.000 0.404 55 Q N 2.171 121.989 119.800 0.029 0.000 2.932 55 Q HA 0.331 4.667 4.340 -0.005 0.000 0.248 55 Q C -1.146 174.880 176.000 0.042 0.000 0.982 55 Q CA -0.035 55.788 55.803 0.033 0.000 0.730 55 Q CB 1.142 29.902 28.738 0.036 0.000 1.249 55 Q HN 0.731 nan 8.270 nan 0.000 0.476 56 M N 1.670 121.283 119.600 0.021 0.000 2.101 56 M HA 0.365 4.842 4.480 -0.005 0.000 0.340 56 M C -0.617 175.706 176.300 0.038 0.000 1.057 56 M CA -0.417 54.890 55.300 0.011 0.000 0.984 56 M CB 1.359 33.912 32.600 -0.077 0.000 1.560 56 M HN 0.153 nan 8.290 nan 0.000 0.435 57 D N 2.231 122.684 120.400 0.087 0.000 2.163 57 D HA 0.223 4.859 4.640 -0.005 0.000 0.248 57 D C -1.008 175.391 176.300 0.165 0.000 1.035 57 D CA -0.068 54.007 54.000 0.125 0.000 0.872 57 D CB 1.615 42.499 40.800 0.139 0.000 1.183 57 D HN 0.421 nan 8.370 nan 0.000 0.445 58 Y N 1.460 121.775 120.300 0.025 0.000 2.595 58 Y HA 0.471 5.017 4.550 -0.006 0.000 0.336 58 Y C -0.948 174.986 175.900 0.058 0.000 0.996 58 Y CA -0.843 57.261 58.100 0.007 0.000 1.260 58 Y CB 0.325 38.773 38.460 -0.018 0.000 1.108 58 Y HN 0.381 nan 8.280 nan 0.000 0.509 59 A N 3.270 126.033 122.820 -0.094 0.000 2.356 59 A HA 0.589 4.906 4.320 -0.005 0.000 0.310 59 A C 0.812 178.365 177.584 -0.053 0.000 1.075 59 A CA -0.381 51.662 52.037 0.011 0.000 0.746 59 A CB 0.642 19.781 19.000 0.231 0.000 1.221 59 A HN 1.537 nan 8.150 nan 0.000 0.443 60 G N 0.930 109.680 108.800 -0.084 0.000 2.203 60 G HA2 0.134 4.091 3.960 -0.005 0.000 0.263 60 G HA3 0.134 4.091 3.960 -0.005 0.000 0.263 60 G C 1.624 176.380 174.900 -0.241 0.000 1.012 60 G CA 1.279 46.332 45.100 -0.078 0.000 0.749 60 G HN 2.840 nan 8.290 nan 0.000 0.512 61 G N -3.065 105.400 108.800 -0.559 0.000 2.155 61 G HA2 0.099 4.055 3.960 -0.005 0.000 0.257 61 G HA3 0.099 4.055 3.960 -0.005 0.000 0.257 61 G C 0.961 175.474 174.900 -0.645 0.000 0.983 61 G CA 1.635 46.292 45.100 -0.739 0.000 0.676 61 G HN 2.418 nan 8.290 nan 0.000 0.528 62 V N -4.820 114.711 119.914 -0.639 0.000 3.105 62 V HA 0.913 5.030 4.120 -0.005 0.000 0.311 62 V C -0.358 175.481 176.094 -0.426 0.000 1.287 62 V CA -1.658 60.401 62.300 -0.401 0.000 1.066 62 V CB 1.676 33.252 31.823 -0.413 0.000 1.105 62 V HN 0.194 nan 8.190 nan 0.000 0.462 63 K N 0.973 121.138 120.400 -0.391 0.000 2.265 63 K HA 0.718 5.034 4.320 -0.005 0.000 0.267 63 K C -1.927 174.468 176.600 -0.342 0.000 0.994 63 K CA 0.005 56.144 56.287 -0.246 0.000 0.860 63 K CB 1.403 33.820 32.500 -0.139 0.000 1.099 63 K HN 0.548 nan 8.250 nan 0.000 0.448 64 F N 1.208 121.204 119.950 0.076 0.000 2.536 64 F HA 0.635 5.159 4.527 -0.004 0.000 0.322 64 F C 0.634 176.485 175.800 0.085 0.000 1.144 64 F CA -0.472 57.584 58.000 0.093 0.000 0.924 64 F CB 2.353 41.380 39.000 0.044 0.000 1.181 64 F HN 0.724 nan 8.300 nan 0.000 0.438 65 G N 2.510 111.491 108.800 0.302 0.000 2.344 65 G HA2 0.408 4.365 3.960 -0.005 0.000 0.282 65 G HA3 0.408 4.365 3.960 -0.005 0.000 0.282 65 G C -2.308 172.718 174.900 0.210 0.000 1.281 65 G CA -0.853 44.368 45.100 0.201 0.000 0.877 65 G HN 0.267 nan 8.290 nan 0.000 0.494 66 I N 0.364 121.020 120.570 0.145 0.000 2.689 66 I HA 0.717 4.883 4.170 -0.005 0.000 0.299 66 I C -0.003 176.179 176.117 0.108 0.000 1.059 66 I CA -0.679 60.699 61.300 0.130 0.000 1.055 66 I CB 1.632 39.679 38.000 0.077 0.000 1.243 66 I HN 0.602 nan 8.210 nan 0.000 0.425 67 M N 5.448 125.115 119.600 0.112 0.000 2.446 67 M HA 0.530 5.006 4.480 -0.005 0.000 0.294 67 M C -1.226 175.094 176.300 0.032 0.000 1.158 67 M CA -0.545 54.800 55.300 0.074 0.000 0.899 67 M CB 3.165 35.832 32.600 0.112 0.000 1.687 67 M HN 0.229 nan 8.290 nan 0.000 0.455 68 L N 2.036 123.253 121.223 -0.010 0.000 2.295 68 L HA 0.779 5.116 4.340 -0.005 0.000 0.285 68 L C 0.056 176.882 176.870 -0.072 0.000 1.035 68 L CA -0.451 54.348 54.840 -0.068 0.000 0.806 68 L CB 1.729 43.712 42.059 -0.125 0.000 1.214 68 L HN 0.821 nan 8.230 nan 0.000 0.426 69 T N -0.906 113.599 114.554 -0.081 0.000 2.864 69 T HA 0.566 4.912 4.350 -0.005 0.000 0.299 69 T C -0.711 173.952 174.700 -0.063 0.000 1.166 69 T CA -1.018 61.057 62.100 -0.042 0.000 1.007 69 T CB 2.111 70.990 68.868 0.018 0.000 1.219 69 T HN 0.521 nan 8.240 nan 0.000 0.506 70 E N 0.728 120.939 120.200 0.019 0.000 2.212 70 E HA 0.557 4.904 4.350 -0.005 0.000 0.270 70 E C -0.940 175.708 176.600 0.079 0.000 0.956 70 E CA -0.956 55.466 56.400 0.036 0.000 0.825 70 E CB 2.243 32.035 29.700 0.152 0.000 1.167 70 E HN 0.632 nan 8.360 nan 0.000 0.400 71 M N 2.666 122.251 119.600 -0.025 0.000 2.197 71 M HA 0.263 4.740 4.480 -0.005 0.000 0.301 71 M C -1.599 174.661 176.300 -0.067 0.000 0.987 71 M CA -0.454 54.862 55.300 0.027 0.000 0.921 71 M CB 1.087 33.688 32.600 0.002 0.000 1.569 71 M HN 0.576 nan 8.290 nan 0.000 0.431 72 H N 3.061 122.144 119.070 0.022 0.000 2.459 72 H HA 0.812 5.364 4.556 -0.007 0.000 0.332 72 H C -0.036 175.303 175.328 0.018 0.000 1.094 72 H CA -0.231 55.831 56.048 0.022 0.000 1.224 72 H CB 1.929 31.707 29.762 0.027 0.000 1.449 72 H HN 0.982 nan 8.280 nan 0.000 0.484 73 G N 1.061 109.914 108.800 0.088 0.000 2.324 73 G HA2 0.053 4.010 3.960 -0.005 0.000 0.293 73 G HA3 0.053 4.010 3.960 -0.005 0.000 0.293 73 G C -0.404 174.511 174.900 0.025 0.000 1.297 73 G CA -0.528 44.609 45.100 0.062 0.000 0.853 73 G HN 0.599 nan 8.290 nan 0.000 0.535 74 T N -1.895 112.672 114.554 0.021 0.000 2.795 74 T HA 0.251 4.598 4.350 -0.005 0.000 0.314 74 T C 1.481 176.174 174.700 -0.013 0.000 1.069 74 T CA 1.041 63.143 62.100 0.004 0.000 1.071 74 T CB 1.464 70.337 68.868 0.009 0.000 0.988 74 T HN 0.925 nan 8.240 nan 0.000 0.543 75 Q N 0.280 120.064 119.800 -0.028 0.000 2.084 75 Q HA -0.250 4.087 4.340 -0.005 0.000 0.202 75 Q C 2.383 178.363 176.000 -0.034 0.000 0.978 75 Q CA 1.766 57.544 55.803 -0.042 0.000 0.844 75 Q CB -0.251 28.454 28.738 -0.055 0.000 0.898 75 Q HN 0.904 nan 8.270 nan 0.000 0.426 76 Q N -0.172 119.615 119.800 -0.021 0.000 2.084 76 Q HA -0.218 4.119 4.340 -0.005 0.000 0.202 76 Q C 1.248 177.235 176.000 -0.020 0.000 0.978 76 Q CA 1.864 57.658 55.803 -0.015 0.000 0.844 76 Q CB -0.020 28.720 28.738 0.003 0.000 0.898 76 Q HN 0.465 nan 8.270 nan 0.000 0.426 77 D N -0.325 120.076 120.400 0.002 0.000 2.117 77 D HA -0.110 4.526 4.640 -0.005 0.000 0.197 77 D C 1.834 178.094 176.300 -0.066 0.000 0.987 77 D CA 1.663 55.675 54.000 0.021 0.000 0.829 77 D CB -0.344 40.495 40.800 0.065 0.000 0.961 77 D HN 0.264 nan 8.370 nan 0.000 0.460 78 T N 0.904 115.427 114.554 -0.053 0.000 2.674 78 T HA -0.153 4.193 4.350 -0.005 0.000 0.265 78 T C 1.977 176.613 174.700 -0.107 0.000 1.039 78 T CA 1.126 63.186 62.100 -0.066 0.000 1.150 78 T CB -0.183 68.663 68.868 -0.037 0.000 0.864 78 T HN 0.241 nan 8.240 nan 0.000 0.427 79 Q N 0.507 120.251 119.800 -0.093 0.000 2.096 79 Q HA -0.051 4.286 4.340 -0.005 0.000 0.204 79 Q C 2.678 178.580 176.000 -0.163 0.000 0.982 79 Q CA 1.467 57.214 55.803 -0.094 0.000 0.850 79 Q CB -0.299 28.402 28.738 -0.062 0.000 0.901 79 Q HN 0.543 nan 8.270 nan 0.000 0.422 80 A N 0.912 123.582 122.820 -0.249 0.000 1.930 80 A HA -0.055 4.262 4.320 -0.005 0.000 0.217 80 A C 2.255 179.329 177.584 -0.851 0.000 1.175 80 A CA 1.445 53.221 52.037 -0.435 0.000 0.627 80 A CB -0.614 18.166 19.000 -0.367 0.000 0.815 80 A HN 0.388 nan 8.150 nan 0.000 0.443 81 A N 0.058 122.362 122.820 -0.860 0.000 1.873 81 A HA -0.021 4.295 4.320 -0.005 0.000 0.215 81 A C 2.100 179.567 177.584 -0.194 0.000 1.186 81 A CA 1.366 52.986 52.037 -0.695 0.000 0.616 81 A CB -0.597 18.239 19.000 -0.274 0.000 0.823 81 A HN 0.462 nan 8.150 nan 0.000 0.442 82 I N -0.040 120.445 120.570 -0.142 0.000 2.127 82 I HA -0.339 3.828 4.170 -0.005 0.000 0.241 82 I C 2.993 179.089 176.117 -0.036 0.000 1.075 82 I CA 1.302 62.567 61.300 -0.058 0.000 1.334 82 I CB -0.359 37.605 38.000 -0.059 0.000 1.040 82 I HN 0.365 nan 8.210 nan 0.000 0.405 83 A N -0.265 122.518 122.820 -0.061 0.000 1.902 83 A HA -0.278 4.039 4.320 -0.005 0.000 0.217 83 A C 2.109 179.718 177.584 0.042 0.000 1.181 83 A CA 1.583 53.602 52.037 -0.030 0.000 0.623 83 A CB -1.217 17.761 19.000 -0.038 0.000 0.818 83 A HN 0.673 nan 8.150 nan 0.000 0.443 84 W N 0.542 121.767 121.300 -0.123 0.000 2.358 84 W HA -0.128 4.524 4.660 -0.013 0.000 0.303 84 W C 1.797 178.387 176.519 0.118 0.000 1.208 84 W CA 1.781 59.151 57.345 0.042 0.000 1.274 84 W CB -0.244 29.288 29.460 0.120 0.000 1.138 84 W HN 0.262 nan 8.180 nan 0.000 0.515 85 L N 0.317 121.742 121.223 0.336 0.000 2.013 85 L HA -0.335 4.001 4.340 -0.005 0.000 0.212 85 L C 2.684 179.510 176.870 -0.072 0.000 1.073 85 L CA 1.908 56.821 54.840 0.121 0.000 0.753 85 L CB -1.094 41.019 42.059 0.089 0.000 0.890 85 L HN 0.096 nan 8.230 nan 0.000 0.432 86 Q N -0.539 119.207 119.800 -0.090 0.000 2.084 86 Q HA -0.278 4.059 4.340 -0.005 0.000 0.202 86 Q C 2.115 177.919 176.000 -0.327 0.000 0.978 86 Q CA 1.707 57.404 55.803 -0.176 0.000 0.844 86 Q CB -0.194 28.465 28.738 -0.132 0.000 0.898 86 Q HN 0.491 nan 8.270 nan 0.000 0.426 87 E N 0.358 120.369 120.200 -0.315 0.000 2.265 87 E HA -0.203 4.144 4.350 -0.005 0.000 0.196 87 E C 0.850 177.018 176.600 -0.720 0.000 0.996 87 E CA 0.756 56.867 56.400 -0.481 0.000 0.832 87 E CB 0.119 29.597 29.700 -0.369 0.000 0.756 87 E HN 0.510 nan 8.360 nan 0.000 0.491 88 H N -0.589 118.170 119.070 -0.519 0.000 2.519 88 H HA 0.075 4.624 4.556 -0.012 0.000 0.289 88 H C -0.155 175.052 175.328 -0.201 0.000 1.040 88 H CA 0.417 56.236 56.048 -0.383 0.000 1.165 88 H CB 0.180 29.650 29.762 -0.486 0.000 1.462 88 H HN 0.321 nan 8.280 nan 0.000 0.555 89 H N -1.365 117.629 119.070 -0.127 0.000 2.992 89 H HA -0.130 4.423 4.556 -0.005 0.000 0.266 89 H C 0.008 175.253 175.328 -0.139 0.000 1.200 89 H CA 0.448 56.431 56.048 -0.109 0.000 1.135 89 H CB -1.917 27.796 29.762 -0.082 0.000 1.282 89 H HN 0.091 nan 8.280 nan 0.000 0.351 90 V N 2.040 121.856 119.914 -0.162 0.000 2.439 90 V HA 0.029 4.145 4.120 -0.005 0.000 0.271 90 V C 1.033 177.011 176.094 -0.194 0.000 1.040 90 V CA 0.061 62.173 62.300 -0.314 0.000 1.002 90 V CB 0.992 32.510 31.823 -0.509 0.000 1.000 90 V HN 0.155 nan 8.190 nan 0.000 0.477 91 K N 3.824 124.141 120.400 -0.138 0.000 2.401 91 K HA 0.429 4.745 4.320 -0.005 0.000 0.278 91 K C -0.689 175.859 176.600 -0.087 0.000 1.018 91 K CA -0.147 56.092 56.287 -0.081 0.000 0.981 91 K CB 0.999 33.478 32.500 -0.034 0.000 0.933 91 K HN 0.460 nan 8.250 nan 0.000 0.477 92 V N 2.844 122.717 119.914 -0.069 0.000 2.483 92 V HA 0.202 4.319 4.120 -0.005 0.000 0.297 92 V C -0.584 175.479 176.094 -0.051 0.000 1.027 92 V CA -0.744 61.520 62.300 -0.060 0.000 0.855 92 V CB 1.533 33.321 31.823 -0.058 0.000 0.995 92 V HN 0.764 nan 8.190 nan 0.000 0.424 93 E N 3.459 123.629 120.200 -0.050 0.000 2.165 93 E HA 0.511 4.858 4.350 -0.005 0.000 0.266 93 E C -1.207 175.343 176.600 -0.084 0.000 0.889 93 E CA -0.629 55.737 56.400 -0.056 0.000 0.756 93 E CB 2.109 31.782 29.700 -0.045 0.000 1.131 93 E HN 0.494 nan 8.360 nan 0.000 0.411 94 V N 7.168 127.019 119.914 -0.104 0.000 2.397 94 V HA -0.005 4.112 4.120 -0.005 0.000 0.262 94 V C 1.369 177.345 176.094 -0.196 0.000 1.047 94 V CA 0.302 62.492 62.300 -0.183 0.000 1.003 94 V CB 0.369 32.069 31.823 -0.205 0.000 1.037 94 V HN 0.816 nan 8.190 nan 0.000 0.480 95 L N 4.379 125.486 121.223 -0.192 0.000 2.395 95 L HA 0.323 4.660 4.340 -0.005 0.000 0.218 95 L C 1.224 177.997 176.870 -0.162 0.000 1.130 95 L CA 0.986 55.742 54.840 -0.140 0.000 0.826 95 L CB -0.468 41.530 42.059 -0.102 0.000 0.941 95 L HN 0.879 nan 8.230 nan 0.000 0.451 96 G N -1.739 106.861 108.800 -0.332 0.000 2.339 96 G HA2 0.133 4.089 3.960 -0.005 0.000 0.275 96 G HA3 0.133 4.089 3.960 -0.005 0.000 0.275 96 G C -2.022 172.482 174.900 -0.659 0.000 1.323 96 G CA -0.844 44.041 45.100 -0.359 0.000 0.927 96 G HN -0.150 nan 8.290 nan 0.000 0.486 97 Y N -0.699 119.646 120.300 0.074 0.000 2.477 97 Y HA 0.690 5.236 4.550 -0.007 0.000 0.347 97 Y C 0.616 176.632 175.900 0.194 0.000 0.981 97 Y CA -0.606 57.513 58.100 0.031 0.000 1.033 97 Y CB 2.380 40.747 38.460 -0.156 0.000 1.245 97 Y HN 0.821 nan 8.280 nan 0.000 0.455 98 V N 0.071 120.157 119.914 0.288 0.000 3.113 98 V HA 0.582 4.698 4.120 -0.005 0.000 0.316 98 V C -0.762 175.580 176.094 0.412 0.000 1.125 98 V CA -1.297 61.215 62.300 0.353 0.000 1.026 98 V CB 1.810 33.791 31.823 0.263 0.000 1.080 98 V HN 0.552 nan 8.190 nan 0.000 0.444 99 L N 2.600 124.064 121.223 0.401 0.000 2.453 99 L HA 0.339 4.675 4.340 -0.005 0.000 0.272 99 L C 0.688 177.682 176.870 0.207 0.000 1.182 99 L CA 1.027 56.072 54.840 0.342 0.000 0.858 99 L CB -0.292 41.899 42.059 0.221 0.000 1.120 99 L HN 1.290 nan 8.230 nan 0.000 0.474 100 E N 0.000 120.302 120.200 0.171 0.000 2.725 100 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 100 E CA 0.000 56.497 56.400 0.161 0.000 0.976 100 E CB 0.000 29.786 29.700 0.143 0.000 0.812 100 E HN 0.000 nan 8.360 nan 0.000 0.440