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 1msn_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PFNVIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.118 63.100 0.031 0.000 0.800 1 P CB 0.000 31.722 31.700 0.036 0.000 0.726 2 Q N 0.837 120.650 119.800 0.021 0.000 2.331 2 Q HA 0.615 4.953 4.340 -0.003 0.000 0.267 2 Q C -1.298 174.716 176.000 0.023 0.000 1.006 2 Q CA -0.646 55.169 55.803 0.020 0.000 0.818 2 Q CB 0.898 29.654 28.738 0.030 0.000 1.276 2 Q HN 0.273 nan 8.270 nan 0.000 0.450 3 I N 4.318 124.895 120.570 0.010 0.000 2.355 3 I HA 0.228 4.396 4.170 -0.003 0.000 0.288 3 I C 0.652 176.769 176.117 -0.000 0.000 0.999 3 I CA -0.333 60.972 61.300 0.009 0.000 1.163 3 I CB 0.984 38.977 38.000 -0.011 0.000 1.316 3 I HN 0.745 nan 8.210 nan 0.000 0.454 4 T N 3.988 118.561 114.554 0.031 0.000 2.816 4 T HA 0.577 4.925 4.350 -0.003 0.000 0.282 4 T C 0.684 175.327 174.700 -0.094 0.000 0.993 4 T CA -0.591 61.508 62.100 -0.000 0.000 0.994 4 T CB 1.466 70.451 68.868 0.195 0.000 1.025 4 T HN 0.440 nan 8.240 nan 0.000 0.529 5 L N -0.173 120.862 121.223 -0.314 0.000 2.965 5 L HA 0.334 4.672 4.340 -0.003 0.000 0.254 5 L C 0.953 177.623 176.870 -0.334 0.000 1.220 5 L CA -0.579 54.078 54.840 -0.304 0.000 1.023 5 L CB -0.290 41.575 42.059 -0.323 0.000 1.355 5 L HN 0.757 nan 8.230 nan 0.000 0.545 6 W N 0.962 122.245 121.300 -0.029 0.000 2.425 6 W HA -0.019 4.639 4.660 -0.002 0.000 0.277 6 W C 1.023 177.527 176.519 -0.025 0.000 1.231 6 W CA 0.350 57.681 57.345 -0.025 0.000 1.248 6 W CB 0.071 29.521 29.460 -0.017 0.000 1.117 6 W HN 0.003 nan 8.180 nan 0.000 0.568 7 K N -0.199 120.284 120.400 0.139 0.000 2.395 7 K HA 0.436 4.754 4.320 -0.003 0.000 0.245 7 K C -0.190 176.410 176.600 0.000 0.000 1.017 7 K CA -1.210 55.119 56.287 0.071 0.000 0.852 7 K CB 1.613 34.163 32.500 0.082 0.000 1.311 7 K HN -0.347 nan 8.250 nan 0.000 0.452 8 R N 2.076 122.563 120.500 -0.021 0.000 2.585 8 R HA 0.022 4.360 4.340 -0.003 0.000 0.275 8 R C -1.909 174.355 176.300 -0.060 0.000 1.018 8 R CA -0.941 55.114 56.100 -0.075 0.000 1.072 8 R CB -0.078 30.161 30.300 -0.101 0.000 0.953 8 R HN 0.313 nan 8.270 nan 0.000 0.419 9 P HA 0.045 nan 4.420 nan 0.000 0.230 9 P C -0.754 176.515 177.300 -0.052 0.000 1.791 9 P CA 0.207 63.270 63.100 -0.060 0.000 1.020 9 P CB 0.078 31.732 31.700 -0.076 0.000 1.977 10 L N 2.461 123.667 121.223 -0.028 0.000 2.290 10 L HA 0.362 4.700 4.340 -0.003 0.000 0.284 10 L C 0.986 177.861 176.870 0.009 0.000 1.078 10 L CA -0.657 54.181 54.840 -0.003 0.000 0.815 10 L CB 1.341 43.416 42.059 0.026 0.000 1.162 10 L HN 0.091 nan 8.230 nan 0.000 0.435 11 V N -0.253 119.669 119.914 0.012 0.000 3.155 11 V HA 0.649 4.767 4.120 -0.003 0.000 0.313 11 V C -0.068 176.040 176.094 0.023 0.000 1.162 11 V CA -0.641 61.669 62.300 0.017 0.000 1.048 11 V CB 2.015 33.844 31.823 0.011 0.000 1.092 11 V HN 0.594 nan 8.190 nan 0.000 0.447 12 T N 3.389 117.958 114.554 0.025 0.000 2.799 12 T HA 0.721 5.069 4.350 -0.003 0.000 0.286 12 T C -0.068 174.647 174.700 0.025 0.000 0.973 12 T CA -0.035 62.080 62.100 0.024 0.000 1.035 12 T CB 0.649 69.531 68.868 0.023 0.000 0.932 12 T HN 0.895 nan 8.240 nan 0.000 0.469 13 I N -0.250 120.333 120.570 0.022 0.000 3.067 13 I HA 0.802 4.970 4.170 -0.003 0.000 0.312 13 I C -0.707 175.418 176.117 0.014 0.000 1.073 13 I CA -1.354 59.959 61.300 0.021 0.000 1.016 13 I CB 2.270 40.281 38.000 0.018 0.000 1.227 13 I HN 0.370 nan 8.210 nan 0.000 0.456 14 K N 3.507 123.914 120.400 0.013 0.000 2.507 14 K HA 0.706 5.024 4.320 -0.003 0.000 0.252 14 K C -1.891 174.710 176.600 0.000 0.000 0.943 14 K CA -0.495 55.795 56.287 0.006 0.000 0.808 14 K CB 1.810 34.314 32.500 0.007 0.000 1.142 14 K HN 0.742 nan 8.250 nan 0.000 0.426 15 I N 2.876 123.441 120.570 -0.009 0.000 2.499 15 I HA 0.304 4.472 4.170 -0.003 0.000 0.288 15 I C 0.692 176.793 176.117 -0.025 0.000 1.048 15 I CA -0.750 60.539 61.300 -0.019 0.000 1.062 15 I CB 2.160 40.142 38.000 -0.029 0.000 1.238 15 I HN 0.941 nan 8.210 nan 0.000 0.426 16 G N 4.005 112.790 108.800 -0.025 0.000 2.258 16 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.274 16 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.274 16 G C 1.019 175.909 174.900 -0.017 0.000 1.021 16 G CA 0.685 45.769 45.100 -0.026 0.000 0.798 16 G HN 1.651 nan 8.290 nan 0.000 0.507 17 G N -2.339 106.454 108.800 -0.012 0.000 2.184 17 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.264 17 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.264 17 G C 0.240 175.135 174.900 -0.008 0.000 0.975 17 G CA 1.071 46.166 45.100 -0.008 0.000 0.642 17 G HN 1.114 nan 8.290 nan 0.000 0.536 18 Q N -0.311 119.482 119.800 -0.012 0.000 2.282 18 Q HA 0.643 4.981 4.340 -0.003 0.000 0.260 18 Q C -0.064 175.932 176.000 -0.007 0.000 0.964 18 Q CA -0.817 54.979 55.803 -0.011 0.000 0.880 18 Q CB 1.907 30.635 28.738 -0.017 0.000 1.286 18 Q HN 0.200 nan 8.270 nan 0.000 0.445 19 L N 2.443 123.664 121.223 -0.004 0.000 2.371 19 L HA 0.334 4.672 4.340 -0.003 0.000 0.272 19 L C 0.206 177.076 176.870 0.001 0.000 1.124 19 L CA 0.702 55.543 54.840 0.001 0.000 0.816 19 L CB 0.395 42.456 42.059 0.004 0.000 1.129 19 L HN 0.451 nan 8.230 nan 0.000 0.448 20 K N 1.529 121.933 120.400 0.006 0.000 2.536 20 K HA 0.399 4.717 4.320 -0.003 0.000 0.269 20 K C -1.289 175.323 176.600 0.019 0.000 0.965 20 K CA -0.896 55.396 56.287 0.009 0.000 0.860 20 K CB 2.425 34.927 32.500 0.004 0.000 1.423 20 K HN 0.520 nan 8.250 nan 0.000 0.438 21 E N 1.067 121.283 120.200 0.028 0.000 2.216 21 E HA 0.615 4.963 4.350 -0.003 0.000 0.279 21 E C -1.482 175.153 176.600 0.058 0.000 0.997 21 E CA -0.563 55.863 56.400 0.043 0.000 0.817 21 E CB 1.382 31.113 29.700 0.053 0.000 1.096 21 E HN 0.624 nan 8.360 nan 0.000 0.393 22 A N 3.742 126.594 122.820 0.053 0.000 2.569 22 A HA 0.604 4.922 4.320 -0.003 0.000 0.290 22 A C -1.864 175.737 177.584 0.028 0.000 1.136 22 A CA -0.799 51.271 52.037 0.055 0.000 0.710 22 A CB 1.444 20.464 19.000 0.033 0.000 1.303 22 A HN 0.553 nan 8.150 nan 0.000 0.413 23 L N 0.756 121.981 121.223 0.003 0.000 2.313 23 L HA 0.577 4.915 4.340 -0.003 0.000 0.283 23 L C -0.948 175.882 176.870 -0.066 0.000 1.013 23 L CA -0.353 54.444 54.840 -0.070 0.000 0.816 23 L CB 1.188 43.134 42.059 -0.189 0.000 1.236 23 L HN 0.594 nan 8.230 nan 0.000 0.419 24 L N 4.868 126.050 121.223 -0.068 0.000 2.407 24 L HA 0.258 4.596 4.340 -0.003 0.000 0.282 24 L C -0.401 176.422 176.870 -0.079 0.000 1.110 24 L CA 0.015 54.819 54.840 -0.061 0.000 0.863 24 L CB 0.164 42.188 42.059 -0.057 0.000 1.207 24 L HN 0.574 nan 8.230 nan 0.000 0.454 25 D N 2.232 122.590 120.400 -0.069 0.000 2.464 25 D HA 0.096 4.734 4.640 -0.003 0.000 0.243 25 D C 1.250 177.515 176.300 -0.059 0.000 1.104 25 D CA -0.331 53.623 54.000 -0.076 0.000 0.883 25 D CB 1.445 42.201 40.800 -0.074 0.000 1.050 25 D HN 0.579 nan 8.370 nan 0.000 0.524 26 T N -0.328 114.188 114.554 -0.063 0.000 3.072 26 T HA 0.014 4.362 4.350 -0.003 0.000 0.266 26 T C 1.626 176.299 174.700 -0.046 0.000 1.127 26 T CA 0.606 62.676 62.100 -0.050 0.000 1.107 26 T CB 0.119 68.956 68.868 -0.052 0.000 0.910 26 T HN 0.286 nan 8.240 nan 0.000 0.513 27 G N 0.458 109.225 108.800 -0.055 0.000 3.042 27 G HA2 0.528 4.486 3.960 -0.003 0.000 0.212 27 G HA3 0.528 4.486 3.960 -0.003 0.000 0.212 27 G C 0.364 175.240 174.900 -0.041 0.000 1.166 27 G CA 0.017 45.086 45.100 -0.050 0.000 0.767 27 G HN 0.809 nan 8.290 nan 0.000 0.546 28 A N 0.377 123.176 122.820 -0.036 0.000 2.303 28 A HA 0.552 4.870 4.320 -0.003 0.000 0.320 28 A C 0.595 178.170 177.584 -0.014 0.000 1.192 28 A CA -0.537 51.485 52.037 -0.025 0.000 0.821 28 A CB 1.052 20.039 19.000 -0.023 0.000 1.188 28 A HN 0.044 nan 8.150 nan 0.000 0.492 29 D N 0.980 121.376 120.400 -0.007 0.000 2.183 29 D HA -0.048 4.590 4.640 -0.003 0.000 0.203 29 D C 0.008 176.314 176.300 0.008 0.000 0.969 29 D CA 1.378 55.379 54.000 0.002 0.000 0.842 29 D CB 0.237 41.042 40.800 0.008 0.000 0.957 29 D HN 0.644 nan 8.370 nan 0.000 0.484 30 D N -0.063 120.344 120.400 0.012 0.000 2.449 30 D HA 0.254 4.892 4.640 -0.003 0.000 0.250 30 D C -0.277 176.034 176.300 0.018 0.000 1.050 30 D CA -0.320 53.692 54.000 0.021 0.000 1.024 30 D CB 1.436 42.255 40.800 0.031 0.000 1.218 30 D HN -0.270 nan 8.370 nan 0.000 0.566 31 T N 0.672 115.242 114.554 0.026 0.000 2.743 31 T HA 0.400 4.748 4.350 -0.003 0.000 0.292 31 T C -0.163 174.557 174.700 0.033 0.000 0.972 31 T CA -0.504 61.611 62.100 0.025 0.000 0.967 31 T CB 0.842 69.725 68.868 0.025 0.000 0.926 31 T HN 0.045 nan 8.240 nan 0.000 0.459 32 V N 6.188 126.120 119.914 0.030 0.000 2.448 32 V HA 0.635 4.753 4.120 -0.003 0.000 0.295 32 V C 0.081 176.193 176.094 0.029 0.000 1.025 32 V CA -0.959 61.361 62.300 0.032 0.000 0.859 32 V CB 1.114 32.955 31.823 0.031 0.000 0.988 32 V HN 0.844 nan 8.190 nan 0.000 0.431 33 I N 1.052 121.633 120.570 0.019 0.000 2.892 33 I HA 0.742 4.910 4.170 -0.003 0.000 0.306 33 I C 0.225 176.336 176.117 -0.009 0.000 1.078 33 I CA -0.917 60.388 61.300 0.007 0.000 1.032 33 I CB 2.104 40.100 38.000 -0.007 0.000 1.229 33 I HN 0.784 nan 8.210 nan 0.000 0.435 34 E N 1.976 122.167 120.200 -0.016 0.000 2.425 34 E HA 0.040 4.388 4.350 -0.003 0.000 0.258 34 E C -0.442 176.130 176.600 -0.047 0.000 1.151 34 E CA -0.582 55.799 56.400 -0.031 0.000 0.958 34 E CB 0.558 30.238 29.700 -0.034 0.000 0.968 34 E HN 0.634 nan 8.360 nan 0.000 0.451 35 E N 1.731 121.899 120.200 -0.052 0.000 2.558 35 E HA 0.018 4.366 4.350 -0.003 0.000 0.255 35 E C -0.400 176.159 176.600 -0.069 0.000 0.968 35 E CA 0.735 57.096 56.400 -0.065 0.000 0.939 35 E CB 0.104 29.769 29.700 -0.058 0.000 0.921 35 E HN 0.565 nan 8.360 nan 0.000 0.477 36 M N 1.315 120.861 119.600 -0.091 0.000 2.895 36 M HA 0.375 4.853 4.480 -0.003 0.000 0.271 36 M C -1.101 175.122 176.300 -0.129 0.000 1.174 36 M CA -0.879 54.365 55.300 -0.095 0.000 0.816 36 M CB 1.558 34.103 32.600 -0.092 0.000 1.647 36 M HN 0.183 nan 8.290 nan 0.000 0.506 37 S N 1.212 116.845 115.700 -0.111 0.000 2.499 37 S HA 0.798 5.266 4.470 -0.003 0.000 0.279 37 S C -0.978 173.516 174.600 -0.177 0.000 1.219 37 S CA -0.595 57.535 58.200 -0.117 0.000 1.062 37 S CB 0.191 63.354 63.200 -0.062 0.000 0.978 37 S HN 0.540 nan 8.310 nan 0.000 0.489 38 L N 4.964 126.028 121.223 -0.266 0.000 2.388 38 L HA 0.534 4.872 4.340 -0.003 0.000 0.264 38 L C -2.197 174.591 176.870 -0.136 0.000 0.998 38 L CA -2.213 52.428 54.840 -0.331 0.000 0.817 38 L CB 2.037 43.614 42.059 -0.803 0.000 1.338 38 L HN 0.482 nan 8.230 nan 0.000 0.414 39 P HA 0.363 nan 4.420 nan 0.000 0.272 39 P C 0.100 177.518 177.300 0.196 0.000 1.230 39 P CA 0.268 63.413 63.100 0.074 0.000 0.788 39 P CB 0.615 32.343 31.700 0.047 0.000 0.949 40 G N 0.806 109.712 108.800 0.178 0.000 2.804 40 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.230 40 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.230 40 G C -0.655 174.396 174.900 0.252 0.000 1.386 40 G CA -0.726 44.489 45.100 0.191 0.000 0.875 40 G HN 0.691 nan 8.290 nan 0.000 0.557 41 R N -0.324 120.260 120.500 0.140 0.000 2.560 41 R HA 0.561 4.899 4.340 -0.003 0.000 0.270 41 R C 0.478 176.769 176.300 -0.014 0.000 1.074 41 R CA 0.164 56.291 56.100 0.045 0.000 1.140 41 R CB 0.843 31.102 30.300 -0.068 0.000 1.073 41 R HN 0.740 nan 8.270 nan 0.000 0.527 42 W N 0.697 121.802 121.300 -0.326 0.000 2.882 42 W HA 0.535 5.193 4.660 -0.004 0.000 0.345 42 W C -1.103 175.240 176.519 -0.292 0.000 1.125 42 W CA -1.153 55.843 57.345 -0.582 0.000 1.167 42 W CB 0.673 29.460 29.460 -1.123 0.000 1.431 42 W HN 0.546 nan 8.180 nan 0.000 0.543 43 K N 1.455 121.838 120.400 -0.027 0.000 2.400 43 K HA 0.654 4.972 4.320 -0.003 0.000 0.246 43 K C -2.768 173.928 176.600 0.160 0.000 0.995 43 K CA -1.910 54.312 56.287 -0.108 0.000 0.840 43 K CB 2.310 34.760 32.500 -0.083 0.000 1.293 43 K HN 0.064 nan 8.250 nan 0.000 0.445 44 P HA 0.168 nan 4.420 nan 0.000 0.278 44 P C -1.434 175.942 177.300 0.127 0.000 1.238 44 P CA -0.243 62.975 63.100 0.197 0.000 0.794 44 P CB 1.116 32.879 31.700 0.106 0.000 0.955 45 K N 2.276 122.757 120.400 0.136 0.000 2.557 45 K HA 0.493 4.811 4.320 -0.003 0.000 0.261 45 K C -1.238 175.425 176.600 0.104 0.000 0.932 45 K CA -0.618 55.729 56.287 0.100 0.000 0.829 45 K CB 1.656 34.212 32.500 0.093 0.000 1.358 45 K HN 0.347 nan 8.250 nan 0.000 0.430 46 M N 5.623 125.287 119.600 0.107 0.000 2.311 46 M HA 0.474 4.952 4.480 -0.003 0.000 0.325 46 M C -0.516 175.903 176.300 0.198 0.000 1.061 46 M CA -0.860 54.530 55.300 0.150 0.000 0.957 46 M CB 1.366 34.044 32.600 0.129 0.000 1.646 46 M HN 0.635 nan 8.290 nan 0.000 0.434 47 I N -0.633 120.058 120.570 0.202 0.000 2.689 47 I HA 0.888 5.056 4.170 -0.003 0.000 0.299 47 I C 0.023 176.158 176.117 0.030 0.000 1.059 47 I CA -0.938 60.442 61.300 0.134 0.000 1.055 47 I CB 2.184 40.217 38.000 0.055 0.000 1.243 47 I HN 0.667 nan 8.210 nan 0.000 0.425 48 G N 2.803 111.486 108.800 -0.195 0.000 2.335 48 G HA2 0.632 4.590 3.960 -0.003 0.000 0.314 48 G HA3 0.632 4.590 3.960 -0.003 0.000 0.314 48 G C -0.242 174.426 174.900 -0.387 0.000 1.129 48 G CA -0.461 44.194 45.100 -0.742 0.000 0.912 48 G HN 1.049 nan 8.290 nan 0.000 0.443 49 G N 0.951 109.552 108.800 -0.331 0.000 2.938 49 G HA2 0.411 4.369 3.960 -0.003 0.000 0.258 49 G HA3 0.411 4.369 3.960 -0.003 0.000 0.258 49 G C 0.980 175.780 174.900 -0.167 0.000 1.356 49 G CA -0.701 44.292 45.100 -0.179 0.000 1.052 49 G HN 0.600 nan 8.290 nan 0.000 0.550 50 I N -0.284 120.227 120.570 -0.098 0.000 2.394 50 I HA -0.001 4.167 4.170 -0.003 0.000 0.251 50 I C 2.162 178.238 176.117 -0.068 0.000 1.136 50 I CA 1.663 62.918 61.300 -0.075 0.000 1.425 50 I CB 0.055 38.028 38.000 -0.044 0.000 1.079 50 I HN 0.484 nan 8.210 nan 0.000 0.425 51 G N -0.082 108.680 108.800 -0.062 0.000 2.986 51 G HA2 0.472 4.430 3.960 -0.003 0.000 0.213 51 G HA3 0.472 4.430 3.960 -0.003 0.000 0.213 51 G C 0.535 175.409 174.900 -0.043 0.000 1.156 51 G CA 0.500 45.576 45.100 -0.040 0.000 0.763 51 G HN 0.673 nan 8.290 nan 0.000 0.547 52 G N -0.940 107.796 108.800 -0.108 0.000 2.302 52 G HA2 0.228 4.186 3.960 -0.003 0.000 0.276 52 G HA3 0.228 4.186 3.960 -0.003 0.000 0.276 52 G C -1.204 173.568 174.900 -0.214 0.000 1.316 52 G CA -1.151 43.886 45.100 -0.106 0.000 0.988 52 G HN 0.109 nan 8.290 nan 0.000 0.479 53 F N 0.747 120.704 119.950 0.010 0.000 2.399 53 F HA 0.808 5.335 4.527 -0.000 0.000 0.328 53 F C 1.120 176.928 175.800 0.013 0.000 1.084 53 F CA -0.164 57.843 58.000 0.012 0.000 1.053 53 F CB 1.612 40.619 39.000 0.013 0.000 1.209 53 F HN 0.623 nan 8.300 nan 0.000 0.502 54 I N -1.151 119.535 120.570 0.194 0.000 2.994 54 I HA 0.578 4.746 4.170 -0.003 0.000 0.306 54 I C -1.266 174.919 176.117 0.113 0.000 1.195 54 I CA -1.254 60.116 61.300 0.116 0.000 1.001 54 I CB 2.170 40.205 38.000 0.059 0.000 1.244 54 I HN 0.181 nan 8.210 nan 0.000 0.437 55 K N 3.007 123.455 120.400 0.080 0.000 2.130 55 K HA 0.711 5.029 4.320 -0.003 0.000 0.268 55 K C -0.695 175.931 176.600 0.044 0.000 0.983 55 K CA -0.422 55.909 56.287 0.075 0.000 0.893 55 K CB 2.093 34.637 32.500 0.072 0.000 1.066 55 K HN 0.677 nan 8.250 nan 0.000 0.450 56 V N -0.102 119.841 119.914 0.049 0.000 3.130 56 V HA 0.621 4.739 4.120 -0.003 0.000 0.310 56 V C -0.551 175.538 176.094 -0.008 0.000 1.158 56 V CA -1.285 61.019 62.300 0.007 0.000 1.029 56 V CB 2.114 33.956 31.823 0.033 0.000 1.057 56 V HN 0.627 nan 8.190 nan 0.000 0.436 57 R N 1.719 122.152 120.500 -0.112 0.000 2.255 57 R HA 0.471 4.809 4.340 -0.003 0.000 0.326 57 R C -0.658 175.658 176.300 0.026 0.000 0.986 57 R CA -0.403 55.573 56.100 -0.206 0.000 0.847 57 R CB 1.746 31.588 30.300 -0.764 0.000 1.111 57 R HN 0.903 nan 8.270 nan 0.000 0.452 58 Q N 3.488 123.345 119.800 0.095 0.000 2.303 58 Q HA 0.206 4.544 4.340 -0.003 0.000 0.257 58 Q C -1.475 174.529 176.000 0.005 0.000 0.941 58 Q CA -0.475 55.387 55.803 0.098 0.000 0.931 58 Q CB 0.757 29.554 28.738 0.097 0.000 1.215 58 Q HN 0.506 nan 8.270 nan 0.000 0.437 59 Y N 2.695 123.067 120.300 0.121 0.000 2.328 59 Y HA 0.301 4.850 4.550 -0.002 0.000 0.336 59 Y C -0.307 175.638 175.900 0.076 0.000 0.960 59 Y CA -0.895 57.274 58.100 0.115 0.000 1.134 59 Y CB 1.429 39.941 38.460 0.087 0.000 1.166 59 Y HN 0.606 nan 8.280 nan 0.000 0.464 60 D N 2.027 122.536 120.400 0.182 0.000 2.340 60 D HA 0.155 4.793 4.640 -0.003 0.000 0.251 60 D C -0.163 176.204 176.300 0.111 0.000 1.080 60 D CA -0.334 53.738 54.000 0.120 0.000 0.971 60 D CB 0.948 41.794 40.800 0.077 0.000 1.137 60 D HN 0.565 nan 8.370 nan 0.000 0.475 61 Q N -0.325 119.523 119.800 0.080 0.000 2.435 61 Q HA -0.172 4.166 4.340 -0.003 0.000 0.312 61 Q C -0.692 175.347 176.000 0.065 0.000 1.333 61 Q CA 0.309 56.150 55.803 0.064 0.000 0.883 61 Q CB -0.646 28.125 28.738 0.055 0.000 1.170 61 Q HN 0.330 nan 8.270 nan 0.000 0.443 62 I N 1.123 121.733 120.570 0.067 0.000 2.353 62 I HA 0.277 4.445 4.170 -0.003 0.000 0.293 62 I C 0.867 177.003 176.117 0.031 0.000 0.992 62 I CA -0.559 60.770 61.300 0.048 0.000 1.268 62 I CB 1.141 39.166 38.000 0.043 0.000 1.387 62 I HN 0.176 nan 8.210 nan 0.000 0.478 63 I N 7.237 127.820 120.570 0.021 0.000 2.452 63 I HA 0.273 4.441 4.170 -0.003 0.000 0.287 63 I C 0.112 176.236 176.117 0.012 0.000 1.079 63 I CA 0.175 61.486 61.300 0.017 0.000 1.387 63 I CB 0.644 38.652 38.000 0.014 0.000 1.404 63 I HN 0.428 nan 8.210 nan 0.000 0.522 64 I N 6.473 127.053 120.570 0.017 0.000 2.571 64 I HA 0.322 4.490 4.170 -0.003 0.000 0.289 64 I C -0.830 175.303 176.117 0.026 0.000 1.115 64 I CA -0.407 60.903 61.300 0.016 0.000 1.045 64 I CB 1.925 39.934 38.000 0.015 0.000 1.238 64 I HN 0.617 nan 8.210 nan 0.000 0.424 65 E N 7.829 128.044 120.200 0.026 0.000 2.197 65 E HA 0.513 4.861 4.350 -0.003 0.000 0.281 65 E C -1.400 175.227 176.600 0.046 0.000 0.995 65 E CA -0.654 55.769 56.400 0.039 0.000 0.808 65 E CB 1.366 31.083 29.700 0.028 0.000 1.093 65 E HN 0.580 nan 8.360 nan 0.000 0.394 66 I N 4.784 125.396 120.570 0.071 0.000 2.411 66 I HA 0.157 4.325 4.170 -0.003 0.000 0.284 66 I C -0.131 176.048 176.117 0.104 0.000 1.012 66 I CA -0.825 60.513 61.300 0.062 0.000 1.119 66 I CB 1.489 39.510 38.000 0.034 0.000 1.261 66 I HN 0.773 nan 8.210 nan 0.000 0.448 67 C N 5.833 125.183 119.300 0.083 0.000 4.028 67 C HA -0.196 4.262 4.460 -0.003 0.000 0.300 67 C C 1.629 176.729 174.990 0.183 0.000 1.399 67 C CA 0.842 59.923 59.018 0.105 0.000 2.051 67 C CB -2.232 25.558 27.740 0.083 0.000 1.318 67 C HN 1.340 nan 8.230 nan 0.000 0.696 68 G N -0.222 108.646 108.800 0.114 0.000 2.268 68 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.240 68 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.240 68 G C -0.262 174.623 174.900 -0.025 0.000 1.010 68 G CA 0.624 45.746 45.100 0.037 0.000 0.618 68 G HN 1.088 nan 8.290 nan 0.000 0.516 69 H N 1.566 120.639 119.070 0.005 0.000 2.604 69 H HA 0.592 5.146 4.556 -0.003 0.000 0.306 69 H C 0.476 175.807 175.328 0.005 0.000 1.075 69 H CA -0.042 56.009 56.048 0.005 0.000 1.357 69 H CB 0.928 30.693 29.762 0.005 0.000 1.426 69 H HN 0.237 nan 8.280 nan 0.000 0.470 70 K N 2.108 122.556 120.400 0.081 0.000 2.205 70 K HA 0.674 4.992 4.320 -0.003 0.000 0.279 70 K C -0.424 176.213 176.600 0.061 0.000 1.027 70 K CA -0.571 55.748 56.287 0.055 0.000 0.932 70 K CB 1.305 33.820 32.500 0.024 0.000 1.032 70 K HN 0.679 nan 8.250 nan 0.000 0.466 71 A N 3.265 126.114 122.820 0.049 0.000 2.515 71 A HA 0.750 5.068 4.320 -0.003 0.000 0.296 71 A C -1.024 176.580 177.584 0.033 0.000 1.094 71 A CA -0.834 51.228 52.037 0.042 0.000 0.718 71 A CB 1.034 20.058 19.000 0.040 0.000 1.307 71 A HN 0.689 nan 8.150 nan 0.000 0.408 72 I N 1.294 121.883 120.570 0.032 0.000 2.531 72 I HA 0.595 4.763 4.170 -0.003 0.000 0.283 72 I C 0.351 176.489 176.117 0.035 0.000 1.083 72 I CA -0.117 61.202 61.300 0.032 0.000 1.071 72 I CB 1.793 39.811 38.000 0.030 0.000 1.210 72 I HN 0.925 nan 8.210 nan 0.000 0.450 73 G N 3.157 111.982 108.800 0.040 0.000 2.650 73 G HA2 0.429 4.387 3.960 -0.003 0.000 0.310 73 G HA3 0.429 4.387 3.960 -0.003 0.000 0.310 73 G C -1.160 173.776 174.900 0.059 0.000 1.270 73 G CA -0.403 44.724 45.100 0.044 0.000 0.810 73 G HN 0.236 nan 8.290 nan 0.000 0.493 74 T N 0.420 115.010 114.554 0.061 0.000 2.851 74 T HA 0.502 4.850 4.350 -0.003 0.000 0.298 74 T C -0.225 174.523 174.700 0.081 0.000 0.977 74 T CA 0.094 62.242 62.100 0.080 0.000 1.126 74 T CB 1.197 70.108 68.868 0.071 0.000 0.916 74 T HN 0.451 nan 8.240 nan 0.000 0.529 75 V N 4.950 124.932 119.914 0.113 0.000 2.656 75 V HA 0.483 4.601 4.120 -0.003 0.000 0.307 75 V C -0.364 175.818 176.094 0.147 0.000 1.051 75 V CA -0.932 61.427 62.300 0.099 0.000 0.893 75 V CB 1.858 33.720 31.823 0.065 0.000 0.999 75 V HN 0.707 nan 8.190 nan 0.000 0.426 76 L N 4.642 125.928 121.223 0.105 0.000 2.313 76 L HA 0.662 5.000 4.340 -0.003 0.000 0.283 76 L C -0.671 176.246 176.870 0.078 0.000 1.013 76 L CA -0.831 54.075 54.840 0.109 0.000 0.816 76 L CB 1.859 43.963 42.059 0.075 0.000 1.236 76 L HN 0.322 nan 8.230 nan 0.000 0.419 77 V N 2.317 122.283 119.914 0.086 0.000 2.398 77 V HA 0.909 5.027 4.120 -0.003 0.000 0.286 77 V C 0.481 176.561 176.094 -0.024 0.000 1.026 77 V CA -0.154 62.157 62.300 0.019 0.000 0.868 77 V CB 1.162 32.993 31.823 0.013 0.000 0.982 77 V HN 0.999 nan 8.190 nan 0.000 0.443 78 G N 5.205 113.989 108.800 -0.025 0.000 2.430 78 G HA2 0.493 4.451 3.960 -0.003 0.000 0.300 78 G HA3 0.493 4.451 3.960 -0.003 0.000 0.300 78 G C -3.240 171.647 174.900 -0.022 0.000 1.330 78 G CA -0.692 44.390 45.100 -0.030 0.000 0.813 78 G HN 0.431 nan 8.290 nan 0.000 0.487 79 P HA 0.241 nan 4.420 nan 0.000 0.263 79 P C -0.341 176.953 177.300 -0.010 0.000 1.601 79 P CA 0.490 63.579 63.100 -0.018 0.000 1.161 79 P CB 0.475 32.166 31.700 -0.015 0.000 1.730 80 T N 3.038 117.586 114.554 -0.010 0.000 2.856 80 T HA 0.472 4.820 4.350 -0.003 0.000 0.283 80 T C -1.535 173.157 174.700 -0.012 0.000 1.008 80 T CA -2.075 60.031 62.100 0.010 0.000 0.997 80 T CB 1.116 70.004 68.868 0.034 0.000 0.992 80 T HN -0.026 nan 8.240 nan 0.000 0.454 81 P HA 0.164 nan 4.420 nan 0.000 0.217 81 P C -0.573 176.535 177.300 -0.320 0.000 1.150 81 P CA 0.970 64.000 63.100 -0.117 0.000 0.832 81 P CB 0.118 31.850 31.700 0.053 0.000 0.787 82 F N -2.286 117.653 119.950 -0.018 0.000 2.613 82 F HA 0.333 4.857 4.527 -0.004 0.000 0.314 82 F C 0.254 176.044 175.800 -0.017 0.000 1.075 82 F CA -1.255 56.735 58.000 -0.017 0.000 0.945 82 F CB 0.616 39.606 39.000 -0.017 0.000 1.310 82 F HN -0.429 nan 8.300 nan 0.000 0.467 83 N N 1.326 120.142 118.700 0.193 0.000 2.420 83 N HA 0.292 5.030 4.740 -0.003 0.000 0.262 83 N C -1.014 174.555 175.510 0.099 0.000 1.144 83 N CA 0.067 53.177 53.050 0.100 0.000 0.952 83 N CB 1.379 39.904 38.487 0.063 0.000 1.081 83 N HN 0.222 nan 8.380 nan 0.000 0.480 84 V N 4.186 124.139 119.914 0.066 0.000 2.398 84 V HA 0.320 4.438 4.120 -0.003 0.000 0.286 84 V C 0.271 176.373 176.094 0.013 0.000 1.026 84 V CA -0.785 61.532 62.300 0.030 0.000 0.868 84 V CB 1.671 33.507 31.823 0.023 0.000 0.982 84 V HN 0.415 nan 8.190 nan 0.000 0.443 85 I N 5.118 125.686 120.570 -0.003 0.000 2.291 85 I HA 0.387 4.555 4.170 -0.003 0.000 0.290 85 I C 0.975 177.084 176.117 -0.013 0.000 1.050 85 I CA 0.329 61.626 61.300 -0.005 0.000 1.245 85 I CB 0.608 38.602 38.000 -0.010 0.000 1.405 85 I HN 0.678 nan 8.210 nan 0.000 0.478 86 G N 5.727 114.524 108.800 -0.005 0.000 2.543 86 G HA2 0.330 4.288 3.960 -0.003 0.000 0.290 86 G HA3 0.330 4.288 3.960 -0.003 0.000 0.290 86 G C 0.963 175.858 174.900 -0.008 0.000 1.310 86 G CA -0.514 44.580 45.100 -0.009 0.000 1.025 86 G HN 0.564 nan 8.290 nan 0.000 0.502 87 R N 0.169 120.664 120.500 -0.009 0.000 2.127 87 R HA -0.155 4.183 4.340 -0.003 0.000 0.238 87 R C 2.440 178.740 176.300 -0.000 0.000 1.134 87 R CA 1.533 57.629 56.100 -0.007 0.000 0.975 87 R CB -0.246 30.051 30.300 -0.006 0.000 0.865 87 R HN 0.725 nan 8.270 nan 0.000 0.447 88 N N 1.293 119.996 118.700 0.006 0.000 2.205 88 N HA -0.205 4.533 4.740 -0.003 0.000 0.186 88 N C 1.521 177.039 175.510 0.012 0.000 1.015 88 N CA 1.547 54.604 53.050 0.013 0.000 0.862 88 N CB -0.249 38.251 38.487 0.020 0.000 0.986 88 N HN 0.316 nan 8.380 nan 0.000 0.429 89 L N -0.294 120.934 121.223 0.008 0.000 2.470 89 L HA 0.223 4.561 4.340 -0.003 0.000 0.219 89 L C 2.436 179.303 176.870 -0.005 0.000 1.071 89 L CA -0.022 54.822 54.840 0.007 0.000 0.850 89 L CB -0.125 41.941 42.059 0.011 0.000 1.040 89 L HN -0.013 nan 8.230 nan 0.000 0.475 90 L N 0.290 121.505 121.223 -0.013 0.000 2.083 90 L HA -0.189 4.149 4.340 -0.003 0.000 0.209 90 L C 2.821 179.675 176.870 -0.026 0.000 1.083 90 L CA 1.977 56.800 54.840 -0.028 0.000 0.752 90 L CB -0.949 41.093 42.059 -0.029 0.000 0.899 90 L HN 0.454 nan 8.230 nan 0.000 0.433 91 T N -3.570 110.977 114.554 -0.012 0.000 2.821 91 T HA -0.228 4.120 4.350 -0.003 0.000 0.267 91 T C 1.782 176.480 174.700 -0.003 0.000 1.046 91 T CA 0.919 63.015 62.100 -0.007 0.000 1.139 91 T CB -0.296 68.572 68.868 0.000 0.000 0.871 91 T HN 0.347 nan 8.240 nan 0.000 0.454 92 Q N 0.936 120.738 119.800 0.003 0.000 2.170 92 Q HA 0.024 4.362 4.340 -0.003 0.000 0.203 92 Q C 2.250 178.261 176.000 0.018 0.000 0.976 92 Q CA 1.427 57.239 55.803 0.015 0.000 0.858 92 Q CB -0.435 28.317 28.738 0.022 0.000 0.907 92 Q HN 0.858 nan 8.270 nan 0.000 0.433 93 I N -4.161 116.403 120.570 -0.009 0.000 3.861 93 I HA 0.356 4.524 4.170 -0.003 0.000 0.329 93 I C 0.761 176.831 176.117 -0.079 0.000 1.321 93 I CA 0.382 61.657 61.300 -0.041 0.000 1.126 93 I CB -0.115 37.803 38.000 -0.137 0.000 1.018 93 I HN 0.105 nan 8.210 nan 0.000 0.407 94 G N 1.702 110.481 108.800 -0.036 0.000 2.221 94 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.265 94 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.265 94 G C 0.187 175.057 174.900 -0.050 0.000 1.041 94 G CA 0.184 45.267 45.100 -0.029 0.000 0.807 94 G HN 0.634 nan 8.290 nan 0.000 0.502 95 C N 1.735 120.998 119.300 -0.062 0.000 2.514 95 C HA 0.850 5.308 4.460 -0.003 0.000 0.392 95 C C 1.107 176.077 174.990 -0.032 0.000 1.294 95 C CA 0.697 59.679 59.018 -0.061 0.000 1.957 95 C CB -0.145 27.552 27.740 -0.072 0.000 2.541 95 C HN 1.117 nan 8.230 nan 0.000 0.569 96 T N 4.455 118.996 114.554 -0.022 0.000 2.901 96 T HA 0.600 4.948 4.350 -0.003 0.000 0.293 96 T C -0.863 173.843 174.700 0.009 0.000 1.084 96 T CA -0.801 61.296 62.100 -0.005 0.000 1.008 96 T CB 1.000 69.868 68.868 -0.001 0.000 1.170 96 T HN 0.628 nan 8.240 nan 0.000 0.509 97 L N 1.876 123.119 121.223 0.034 0.000 2.307 97 L HA 0.605 4.943 4.340 -0.003 0.000 0.282 97 L C -0.537 176.410 176.870 0.128 0.000 1.051 97 L CA -0.770 54.113 54.840 0.072 0.000 0.804 97 L CB 1.148 43.259 42.059 0.087 0.000 1.197 97 L HN 0.752 nan 8.230 nan 0.000 0.431 98 N N 2.940 121.740 118.700 0.168 0.000 2.235 98 N HA 0.785 5.523 4.740 -0.003 0.000 0.293 98 N C -1.212 174.489 175.510 0.319 0.000 1.083 98 N CA -0.477 52.669 53.050 0.160 0.000 0.801 98 N CB 2.222 40.742 38.487 0.055 0.000 1.559 98 N HN 0.414 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.935 119.950 -0.025 0.000 2.286 99 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.036 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574