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 3bcw_1_A DATA FIRST_RESID 4 DATA SEQUENCE HDKSRLVRID TGPXINPVAG KPSRPIAGDA SFRTVTAFEG GQGKVESGVW DATA SEQUENCE ESTSGSFQSN TTGYIEYCHI IEGEARLVDP DGTVHAVKAG DAFIXPEGYT DATA SEQUENCE GRWEVDRHVK KIYFVTHL 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.348 175.328 0.033 0.000 0.993 4 H CA 0.000 56.067 56.048 0.032 0.000 1.023 4 H CB 0.000 29.832 29.762 0.117 0.000 1.292 5 D N 0.208 120.662 120.400 0.089 0.000 2.481 5 D HA 0.195 4.836 4.640 0.001 0.000 0.244 5 D C 1.234 177.631 176.300 0.162 0.000 1.057 5 D CA 0.012 54.033 54.000 0.035 0.000 0.848 5 D CB 2.360 43.178 40.800 0.030 0.000 1.388 5 D HN 0.578 nan 8.370 nan 0.000 0.475 6 K N 0.317 120.787 120.400 0.116 0.000 2.218 6 K HA -0.076 4.244 4.320 0.001 0.000 0.205 6 K C 1.165 177.823 176.600 0.098 0.000 1.046 6 K CA 1.470 57.839 56.287 0.136 0.000 0.933 6 K CB -0.834 31.717 32.500 0.086 0.000 0.728 6 K HN 0.314 nan 8.250 nan 0.000 0.454 7 S N -0.061 115.682 115.700 0.071 0.000 2.557 7 S HA 0.307 4.778 4.470 0.001 0.000 0.223 7 S C 0.216 174.844 174.600 0.047 0.000 0.969 7 S CA -0.459 57.770 58.200 0.048 0.000 0.927 7 S CB 0.047 63.267 63.200 0.032 0.000 0.806 7 S HN 0.513 nan 8.310 nan 0.000 0.489 8 R N 1.766 122.308 120.500 0.070 0.000 2.439 8 R HA 0.475 4.815 4.340 0.001 0.000 0.310 8 R C -0.976 175.363 176.300 0.065 0.000 0.955 8 R CA -0.764 55.372 56.100 0.061 0.000 0.853 8 R CB 0.221 30.561 30.300 0.067 0.000 1.171 8 R HN 0.076 nan 8.270 nan 0.000 0.449 9 L N 4.247 125.488 121.223 0.030 0.000 2.514 9 L HA 0.158 4.499 4.340 0.001 0.000 0.280 9 L C -0.762 176.118 176.870 0.016 0.000 1.223 9 L CA 0.663 55.506 54.840 0.005 0.000 0.864 9 L CB 0.826 42.876 42.059 -0.015 0.000 1.118 9 L HN 0.494 nan 8.230 nan 0.000 0.494 10 V N 6.404 126.312 119.914 -0.011 0.000 2.328 10 V HA 0.442 4.563 4.120 0.001 0.000 0.278 10 V C 0.303 176.375 176.094 -0.036 0.000 1.021 10 V CA -0.664 61.640 62.300 0.006 0.000 0.838 10 V CB 0.854 32.692 31.823 0.025 0.000 0.999 10 V HN 0.686 nan 8.190 nan 0.000 0.447 11 R N 4.697 125.190 120.500 -0.013 0.000 2.428 11 R HA 0.550 4.891 4.340 0.001 0.000 0.294 11 R C -0.821 175.467 176.300 -0.020 0.000 1.000 11 R CA -0.867 55.216 56.100 -0.028 0.000 0.960 11 R CB 1.566 31.855 30.300 -0.019 0.000 1.076 11 R HN 0.448 nan 8.270 nan 0.000 0.475 12 I N 2.509 123.057 120.570 -0.036 0.000 2.322 12 I HA 0.022 4.193 4.170 0.001 0.000 0.292 12 I C 0.156 176.264 176.117 -0.015 0.000 1.060 12 I CA -0.557 60.725 61.300 -0.029 0.000 1.309 12 I CB 0.517 38.487 38.000 -0.049 0.000 1.415 12 I HN 0.488 nan 8.210 nan 0.000 0.492 13 D N 5.051 125.451 120.400 0.001 0.000 2.336 13 D HA 0.080 4.720 4.640 0.001 0.000 0.249 13 D C 1.135 177.445 176.300 0.017 0.000 1.213 13 D CA -0.069 53.937 54.000 0.009 0.000 0.870 13 D CB 0.945 41.755 40.800 0.017 0.000 1.076 13 D HN 0.633 nan 8.370 nan 0.000 0.483 14 T N 0.577 115.141 114.554 0.016 0.000 3.122 14 T HA 0.344 4.695 4.350 0.001 0.000 0.250 14 T C 1.067 175.788 174.700 0.035 0.000 1.067 14 T CA -0.285 61.833 62.100 0.030 0.000 0.966 14 T CB 0.148 69.031 68.868 0.026 0.000 1.002 14 T HN 0.246 nan 8.240 nan 0.000 0.542 15 G N 2.107 110.924 108.800 0.029 0.000 2.516 15 G HA2 0.539 4.500 3.960 0.001 0.000 0.276 15 G HA3 0.539 4.500 3.960 0.001 0.000 0.276 15 G C -2.013 172.907 174.900 0.033 0.000 1.390 15 G CA -1.275 43.842 45.100 0.028 0.000 1.050 15 G HN 0.274 nan 8.290 nan 0.000 0.519 19 N N 4.533 123.248 118.700 0.024 0.000 2.714 19 N HA -0.102 4.639 4.740 0.001 0.000 0.253 19 N C -2.318 173.210 175.510 0.030 0.000 1.024 19 N CA 0.318 53.382 53.050 0.023 0.000 0.726 19 N CB -0.262 38.238 38.487 0.021 0.000 0.908 19 N HN 0.400 nan 8.380 nan 0.000 0.542 20 P HA 0.106 nan 4.420 nan 0.000 0.272 20 P C -0.213 177.108 177.300 0.034 0.000 1.223 20 P CA -0.276 62.848 63.100 0.040 0.000 0.784 20 P CB 0.838 32.559 31.700 0.037 0.000 0.923 21 V N 2.041 121.982 119.914 0.044 0.000 2.465 21 V HA 0.403 4.524 4.120 0.001 0.000 0.279 21 V C 0.837 176.953 176.094 0.036 0.000 1.045 21 V CA -0.635 61.688 62.300 0.038 0.000 0.938 21 V CB 0.787 32.637 31.823 0.045 0.000 0.986 21 V HN 0.765 nan 8.190 nan 0.000 0.467 22 A N 3.939 126.771 122.820 0.019 0.000 2.354 22 A HA 0.830 5.151 4.320 0.001 0.000 0.269 22 A C 0.507 178.097 177.584 0.009 0.000 1.109 22 A CA 0.403 52.444 52.037 0.006 0.000 0.800 22 A CB 0.613 19.605 19.000 -0.013 0.000 1.045 22 A HN 1.194 nan 8.150 nan 0.000 0.489 23 G N 0.185 108.988 108.800 0.005 0.000 2.682 23 G HA2 0.704 4.665 3.960 0.001 0.000 0.290 23 G HA3 0.704 4.665 3.960 0.001 0.000 0.290 23 G C -0.969 173.792 174.900 -0.231 0.000 1.425 23 G CA -0.072 45.017 45.100 -0.017 0.000 0.807 23 G HN 1.347 nan 8.290 nan 0.000 0.482 24 K N -0.434 119.758 120.400 -0.346 0.000 2.508 24 K HA 0.817 5.138 4.320 0.001 0.000 0.260 24 K C -3.187 173.015 176.600 -0.664 0.000 0.949 24 K CA -1.529 54.339 56.287 -0.698 0.000 0.834 24 K CB 1.115 33.377 32.500 -0.397 0.000 1.365 24 K HN 0.653 nan 8.250 nan 0.000 0.437 25 P HA 0.092 nan 4.420 nan 0.000 0.268 25 P C 0.598 177.824 177.300 -0.124 0.000 1.205 25 P CA 0.013 62.884 63.100 -0.382 0.000 0.771 25 P CB 0.941 32.396 31.700 -0.409 0.000 0.858 26 S N 2.414 118.120 115.700 0.010 0.000 2.527 26 S HA 0.009 4.480 4.470 0.001 0.000 0.222 26 S C 0.792 175.426 174.600 0.057 0.000 0.985 26 S CA 0.142 58.359 58.200 0.028 0.000 0.921 26 S CB -0.220 63.013 63.200 0.054 0.000 0.772 26 S HN 0.474 nan 8.310 nan 0.000 0.529 27 R N 2.113 122.677 120.500 0.106 0.000 2.835 27 R HA 0.352 4.693 4.340 0.001 0.000 0.290 27 R C -2.994 173.415 176.300 0.181 0.000 1.410 27 R CA -1.714 54.466 56.100 0.133 0.000 1.590 27 R CB 0.896 31.291 30.300 0.159 0.000 1.288 27 R HN 0.367 nan 8.270 nan 0.000 0.637 28 P HA 0.081 nan 4.420 nan 0.000 0.271 28 P C 0.220 177.603 177.300 0.139 0.000 1.218 28 P CA 0.128 63.320 63.100 0.154 0.000 0.780 28 P CB 1.411 33.149 31.700 0.063 0.000 0.901 29 I N 0.993 121.660 120.570 0.161 0.000 3.341 29 I HA 0.277 4.448 4.170 0.001 0.000 0.243 29 I C 1.018 177.186 176.117 0.086 0.000 1.094 29 I CA 0.317 61.681 61.300 0.107 0.000 1.507 29 I CB -0.006 38.052 38.000 0.097 0.000 1.441 29 I HN 0.351 nan 8.210 nan 0.000 0.465 30 A N -0.026 122.854 122.820 0.099 0.000 2.556 30 A HA 0.715 5.036 4.320 0.001 0.000 0.294 30 A C -0.122 177.518 177.584 0.094 0.000 1.091 30 A CA -0.067 52.016 52.037 0.077 0.000 0.704 30 A CB 1.018 20.053 19.000 0.059 0.000 1.300 30 A HN 0.639 nan 8.150 nan 0.000 0.406 31 G N 0.635 109.476 108.800 0.069 0.000 2.741 31 G HA2 0.172 4.132 3.960 0.001 0.000 0.222 31 G HA3 0.172 4.132 3.960 0.001 0.000 0.222 31 G C -0.519 174.414 174.900 0.054 0.000 1.364 31 G CA 0.581 45.721 45.100 0.067 0.000 0.866 31 G HN 2.008 nan 8.290 nan 0.000 0.555 32 D N -1.039 119.386 120.400 0.041 0.000 2.945 32 D HA 0.595 5.236 4.640 0.001 0.000 0.366 32 D C 0.750 177.033 176.300 -0.028 0.000 1.352 32 D CA 0.591 54.590 54.000 -0.001 0.000 0.810 32 D CB 0.227 41.021 40.800 -0.010 0.000 1.170 32 D HN 1.312 nan 8.370 nan 0.000 0.461 33 A N 0.912 123.734 122.820 0.003 0.000 2.565 33 A HA 0.454 4.775 4.320 0.001 0.000 0.237 33 A C 0.672 178.085 177.584 -0.285 0.000 1.053 33 A CA 0.210 52.227 52.037 -0.034 0.000 0.755 33 A CB 0.060 19.152 19.000 0.153 0.000 0.980 33 A HN 0.615 nan 8.150 nan 0.000 0.506 34 S N 1.253 116.802 115.700 -0.251 0.000 2.569 34 S HA 0.865 5.336 4.470 0.001 0.000 0.280 34 S C -0.875 173.607 174.600 -0.198 0.000 1.111 34 S CA -0.751 57.230 58.200 -0.365 0.000 0.887 34 S CB 1.166 64.246 63.200 -0.200 0.000 1.095 34 S HN 0.453 nan 8.310 nan 0.000 0.476 35 F N 0.761 120.540 119.950 -0.285 0.000 2.507 35 F HA 0.731 5.258 4.527 0.001 0.000 0.327 35 F C 0.716 176.359 175.800 -0.261 0.000 1.068 35 F CA -1.237 56.518 58.000 -0.407 0.000 0.965 35 F CB 1.360 40.128 39.000 -0.387 0.000 1.192 35 F HN 0.436 nan 8.300 nan 0.000 0.476 36 R N 0.764 121.207 120.500 -0.094 0.000 2.575 36 R HA 0.591 4.932 4.340 0.001 0.000 0.293 36 R C -0.903 175.385 176.300 -0.019 0.000 0.983 36 R CA -0.658 55.423 56.100 -0.032 0.000 0.887 36 R CB 1.879 32.170 30.300 -0.015 0.000 1.184 36 R HN 0.811 nan 8.270 nan 0.000 0.445 37 T N -1.764 112.833 114.554 0.071 0.000 2.893 37 T HA 0.675 5.026 4.350 0.001 0.000 0.293 37 T C -0.520 174.267 174.700 0.145 0.000 1.027 37 T CA -0.733 61.462 62.100 0.159 0.000 0.988 37 T CB 1.917 70.901 68.868 0.192 0.000 1.043 37 T HN 0.127 nan 8.240 nan 0.000 0.461 38 V N 2.441 122.465 119.914 0.182 0.000 2.525 38 V HA 0.461 4.582 4.120 0.001 0.000 0.299 38 V C 0.231 176.414 176.094 0.148 0.000 1.034 38 V CA -0.803 61.574 62.300 0.130 0.000 0.863 38 V CB 1.972 33.849 31.823 0.090 0.000 0.999 38 V HN 1.138 nan 8.190 nan 0.000 0.423 39 T N 3.964 118.594 114.554 0.126 0.000 2.794 39 T HA 0.400 4.751 4.350 0.001 0.000 0.296 39 T C 1.027 175.758 174.700 0.052 0.000 0.949 39 T CA 0.513 62.676 62.100 0.105 0.000 1.101 39 T CB 1.603 70.528 68.868 0.095 0.000 0.905 39 T HN 0.890 nan 8.240 nan 0.000 0.516 40 A N 3.388 126.220 122.820 0.021 0.000 2.063 40 A HA 0.509 4.829 4.320 0.001 0.000 0.211 40 A C 0.223 177.892 177.584 0.142 0.000 1.177 40 A CA 0.172 52.239 52.037 0.050 0.000 0.759 40 A CB 0.200 19.205 19.000 0.008 0.000 0.857 40 A HN 0.703 nan 8.150 nan 0.000 0.468 41 F N -0.652 119.251 119.950 -0.079 0.000 2.650 41 F HA 0.523 5.050 4.527 0.001 0.000 0.310 41 F C -1.789 173.962 175.800 -0.081 0.000 1.112 41 F CA -0.587 57.360 58.000 -0.089 0.000 0.986 41 F CB 1.304 40.215 39.000 -0.148 0.000 1.285 41 F HN 0.040 nan 8.300 nan 0.000 0.440 42 E N 3.552 123.281 120.200 -0.784 0.000 2.263 42 E HA 0.658 5.009 4.350 0.001 0.000 0.268 42 E C -0.714 175.398 176.600 -0.812 0.000 0.884 42 E CA -0.950 55.116 56.400 -0.556 0.000 0.766 42 E CB 2.232 31.788 29.700 -0.239 0.000 1.196 42 E HN 0.904 nan 8.360 nan 0.000 0.416 43 G N -0.050 108.443 108.800 -0.510 0.000 2.749 43 G HA2 0.525 4.486 3.960 0.001 0.000 0.300 43 G HA3 0.525 4.486 3.960 0.001 0.000 0.300 43 G C 0.209 175.112 174.900 0.005 0.000 1.352 43 G CA -0.280 44.707 45.100 -0.188 0.000 0.789 43 G HN 0.749 nan 8.290 nan 0.000 0.509 44 G N -0.775 108.076 108.800 0.085 0.000 2.323 44 G HA2 0.007 3.967 3.960 0.001 0.000 0.292 44 G HA3 0.007 3.967 3.960 0.001 0.000 0.292 44 G C 0.504 175.428 174.900 0.040 0.000 1.040 44 G CA 1.164 46.313 45.100 0.081 0.000 0.942 44 G HN 1.633 nan 8.290 nan 0.000 0.506 45 Q N -2.872 116.936 119.800 0.013 0.000 2.452 45 Q HA -0.039 4.302 4.340 0.001 0.000 0.318 45 Q C 1.955 177.944 176.000 -0.018 0.000 1.386 45 Q CA 2.456 58.255 55.803 -0.008 0.000 0.872 45 Q CB -1.754 26.985 28.738 0.001 0.000 1.151 45 Q HN 2.375 nan 8.270 nan 0.000 0.417 46 G N -2.701 106.079 108.800 -0.033 0.000 2.199 46 G HA2 -0.375 3.585 3.960 0.001 0.000 0.254 46 G HA3 -0.375 3.585 3.960 0.001 0.000 0.254 46 G C 0.718 175.602 174.900 -0.027 0.000 0.982 46 G CA 0.725 45.795 45.100 -0.049 0.000 0.632 46 G HN 0.959 nan 8.290 nan 0.000 0.529 47 K N -0.634 119.784 120.400 0.031 0.000 2.356 47 K HA 0.747 5.068 4.320 0.001 0.000 0.195 47 K C 0.865 177.567 176.600 0.171 0.000 1.037 47 K CA 1.371 57.731 56.287 0.122 0.000 1.014 47 K CB 0.529 33.098 32.500 0.114 0.000 0.815 47 K HN 1.039 nan 8.250 nan 0.000 0.507 48 V N 1.394 121.353 119.914 0.075 0.000 2.487 48 V HA 0.503 4.624 4.120 0.001 0.000 0.298 48 V C -0.872 175.178 176.094 -0.074 0.000 1.028 48 V CA -0.933 61.360 62.300 -0.012 0.000 0.860 48 V CB 1.535 33.397 31.823 0.065 0.000 0.991 48 V HN 0.550 nan 8.190 nan 0.000 0.427 49 E N 2.680 122.779 120.200 -0.169 0.000 2.356 49 E HA 0.723 5.074 4.350 0.001 0.000 0.275 49 E C -1.494 174.987 176.600 -0.197 0.000 0.904 49 E CA -0.337 56.015 56.400 -0.080 0.000 0.757 49 E CB 2.412 32.145 29.700 0.054 0.000 1.232 49 E HN 0.642 nan 8.360 nan 0.000 0.442 50 S N 1.612 117.215 115.700 -0.162 0.000 2.564 50 S HA 0.937 5.408 4.470 0.001 0.000 0.274 50 S C -0.722 173.537 174.600 -0.568 0.000 1.124 50 S CA 0.311 58.254 58.200 -0.427 0.000 0.869 50 S CB 1.719 64.806 63.200 -0.188 0.000 1.105 50 S HN 0.844 nan 8.310 nan 0.000 0.472 51 G N 0.772 108.897 108.800 -1.124 0.000 2.364 51 G HA2 0.492 4.453 3.960 0.001 0.000 0.286 51 G HA3 0.492 4.453 3.960 0.001 0.000 0.286 51 G C -1.231 173.398 174.900 -0.451 0.000 1.241 51 G CA 0.169 44.904 45.100 -0.607 0.000 0.887 51 G HN 1.691 nan 8.290 nan 0.000 0.484 52 V N -3.032 116.902 119.914 0.033 0.000 2.769 52 V HA 0.937 5.058 4.120 0.001 0.000 0.312 52 V C -1.110 175.247 176.094 0.438 0.000 1.061 52 V CA -0.994 61.439 62.300 0.222 0.000 0.931 52 V CB 1.832 33.739 31.823 0.139 0.000 1.010 52 V HN 1.348 nan 8.190 nan 0.000 0.433 53 W N 4.089 125.489 121.300 0.168 0.000 3.022 53 W HA 0.785 5.446 4.660 0.001 0.000 0.335 53 W C -0.857 175.638 176.519 -0.040 0.000 1.133 53 W CA -0.300 57.059 57.345 0.022 0.000 1.219 53 W CB 1.859 31.258 29.460 -0.102 0.000 1.409 53 W HN 0.994 nan 8.180 nan 0.000 0.507 54 E N 3.176 123.068 120.200 -0.513 0.000 2.340 54 E HA 0.684 5.035 4.350 0.001 0.000 0.273 54 E C -1.658 174.242 176.600 -1.167 0.000 0.891 54 E CA -1.077 54.909 56.400 -0.690 0.000 0.757 54 E CB 2.209 31.757 29.700 -0.253 0.000 1.231 54 E HN 0.232 nan 8.360 nan 0.000 0.439 55 S N 1.147 116.208 115.700 -1.066 0.000 2.536 55 S HA 0.509 4.980 4.470 0.001 0.000 0.287 55 S C -0.326 174.034 174.600 -0.401 0.000 1.101 55 S CA -0.201 57.623 58.200 -0.627 0.000 0.950 55 S CB 1.374 64.268 63.200 -0.510 0.000 1.056 55 S HN 0.698 nan 8.310 nan 0.000 0.481 56 T N 1.182 115.691 114.554 -0.073 0.000 2.793 56 T HA 0.527 4.878 4.350 0.001 0.000 0.299 56 T C 0.606 175.389 174.700 0.139 0.000 1.038 56 T CA -0.325 61.846 62.100 0.119 0.000 0.948 56 T CB 0.059 69.011 68.868 0.141 0.000 1.231 56 T HN 0.937 nan 8.240 nan 0.000 0.538 57 S N -0.729 115.064 115.700 0.154 0.000 2.572 57 S HA 0.607 5.078 4.470 0.001 0.000 0.279 57 S C 0.522 175.227 174.600 0.175 0.000 1.341 57 S CA -0.124 58.171 58.200 0.159 0.000 1.043 57 S CB -0.115 63.158 63.200 0.122 0.000 0.887 57 S HN 1.831 nan 8.310 nan 0.000 0.516 58 G N 0.887 109.810 108.800 0.205 0.000 2.369 58 G HA2 0.424 4.384 3.960 0.001 0.000 0.293 58 G HA3 0.424 4.384 3.960 0.001 0.000 0.293 58 G C -0.967 174.068 174.900 0.226 0.000 1.301 58 G CA -0.376 44.856 45.100 0.220 0.000 0.913 58 G HN 1.795 nan 8.290 nan 0.000 0.540 59 S N -1.037 114.790 115.700 0.212 0.000 2.548 59 S HA 0.961 5.431 4.470 0.001 0.000 0.286 59 S C -0.815 173.913 174.600 0.214 0.000 1.098 59 S CA -0.443 57.788 58.200 0.051 0.000 0.930 59 S CB 1.991 65.209 63.200 0.030 0.000 1.070 59 S HN 2.083 nan 8.310 nan 0.000 0.480 60 F N -1.559 118.531 119.950 0.233 0.000 2.703 60 F HA 0.592 5.120 4.527 0.001 0.000 0.308 60 F C -0.991 174.963 175.800 0.256 0.000 1.126 60 F CA -1.081 57.046 58.000 0.213 0.000 0.959 60 F CB 1.363 40.499 39.000 0.226 0.000 1.297 60 F HN 0.696 nan 8.300 nan 0.000 0.441 61 Q N 1.686 121.718 119.800 0.386 0.000 2.241 61 Q HA 0.629 4.970 4.340 0.001 0.000 0.254 61 Q C -0.818 175.395 176.000 0.355 0.000 0.917 61 Q CA -0.588 55.386 55.803 0.285 0.000 0.919 61 Q CB 1.750 30.583 28.738 0.158 0.000 1.237 61 Q HN 0.849 nan 8.270 nan 0.000 0.434 62 S N 2.703 118.611 115.700 0.347 0.000 2.632 62 S HA 0.383 4.854 4.470 0.001 0.000 0.271 62 S C -0.425 174.284 174.600 0.181 0.000 1.260 62 S CA -0.633 57.766 58.200 0.333 0.000 1.010 62 S CB 0.727 64.226 63.200 0.497 0.000 0.965 62 S HN 0.633 nan 8.310 nan 0.000 0.534 63 N N 1.167 119.964 118.700 0.163 0.000 2.664 63 N HA 0.117 4.857 4.740 0.001 0.000 0.268 63 N C -0.456 175.065 175.510 0.018 0.000 1.222 63 N CA -0.310 52.787 53.050 0.077 0.000 0.805 63 N CB 1.132 39.665 38.487 0.077 0.000 1.399 63 N HN 0.630 nan 8.380 nan 0.000 0.547 64 T N -0.804 113.670 114.554 -0.134 0.000 3.287 64 T HA 0.160 4.510 4.350 0.001 0.000 0.253 64 T C 0.274 174.645 174.700 -0.549 0.000 0.975 64 T CA -0.204 61.474 62.100 -0.702 0.000 0.912 64 T CB -0.758 67.661 68.868 -0.747 0.000 1.071 64 T HN 0.235 nan 8.240 nan 0.000 0.578 65 T N 2.326 116.775 114.554 -0.176 0.000 2.871 65 T HA 0.419 4.770 4.350 0.001 0.000 0.296 65 T C 1.537 176.255 174.700 0.030 0.000 0.998 65 T CA 1.009 63.077 62.100 -0.053 0.000 1.162 65 T CB 0.117 68.996 68.868 0.018 0.000 0.947 65 T HN 0.851 nan 8.240 nan 0.000 0.536 66 G N 2.638 111.470 108.800 0.053 0.000 2.194 66 G HA2 -0.198 3.763 3.960 0.001 0.000 0.236 66 G HA3 -0.198 3.763 3.960 0.001 0.000 0.236 66 G C -0.160 174.901 174.900 0.269 0.000 0.987 66 G CA 0.332 45.543 45.100 0.184 0.000 0.635 66 G HN 1.088 nan 8.290 nan 0.000 0.520 67 Y N -1.466 118.853 120.300 0.032 0.000 2.638 67 Y HA 0.791 5.341 4.550 0.001 0.000 0.335 67 Y C -0.738 175.145 175.900 -0.028 0.000 1.155 67 Y CA -2.261 55.800 58.100 -0.064 0.000 1.046 67 Y CB 0.932 39.196 38.460 -0.327 0.000 1.303 67 Y HN 0.149 nan 8.280 nan 0.000 0.460 68 I N 1.998 122.651 120.570 0.138 0.000 2.404 68 I HA 0.405 4.576 4.170 0.001 0.000 0.293 68 I C -0.838 175.407 176.117 0.214 0.000 0.992 68 I CA -0.658 60.701 61.300 0.098 0.000 1.149 68 I CB 2.004 40.059 38.000 0.092 0.000 1.315 68 I HN 0.740 nan 8.210 nan 0.000 0.446 69 E N 5.821 126.130 120.200 0.182 0.000 2.199 69 E HA 0.261 4.612 4.350 0.001 0.000 0.265 69 E C -1.747 174.946 176.600 0.156 0.000 0.882 69 E CA -0.711 55.822 56.400 0.222 0.000 0.759 69 E CB 1.742 31.589 29.700 0.245 0.000 1.148 69 E HN 0.502 nan 8.360 nan 0.000 0.412 70 Y N 4.025 124.372 120.300 0.077 0.000 2.308 70 Y HA 0.441 4.992 4.550 0.001 0.000 0.329 70 Y C -1.106 174.730 175.900 -0.107 0.000 1.111 70 Y CA -0.476 57.603 58.100 -0.036 0.000 1.179 70 Y CB 0.755 39.217 38.460 0.005 0.000 1.201 70 Y HN 0.544 nan 8.280 nan 0.000 0.483 71 C N 5.312 124.026 119.300 -0.976 0.000 2.563 71 C HA 0.403 4.863 4.460 0.001 0.000 0.314 71 C C -1.144 173.153 174.990 -1.155 0.000 1.199 71 C CA -0.784 57.672 59.018 -0.936 0.000 1.564 71 C CB 0.659 27.694 27.740 -1.175 0.000 2.173 71 C HN 0.958 nan 8.230 nan 0.000 0.485 72 H N 2.282 120.999 119.070 -0.589 0.000 2.970 72 H HA 0.506 5.062 4.556 0.001 0.000 0.315 72 H C -0.456 174.828 175.328 -0.072 0.000 0.992 72 H CA -0.591 55.258 56.048 -0.332 0.000 1.363 72 H CB 0.406 30.104 29.762 -0.107 0.000 1.532 72 H HN 0.539 nan 8.280 nan 0.000 0.514 73 I N 7.433 128.008 120.570 0.008 0.000 2.533 73 I HA -0.047 4.124 4.170 0.001 0.000 0.284 73 I C 1.555 177.813 176.117 0.235 0.000 1.109 73 I CA 0.487 61.892 61.300 0.174 0.000 1.412 73 I CB 0.046 38.159 38.000 0.189 0.000 1.396 73 I HN 0.770 nan 8.210 nan 0.000 0.543 74 I N 1.733 122.440 120.570 0.229 0.000 4.139 74 I HA 0.414 4.585 4.170 0.001 0.000 0.320 74 I C 0.475 176.686 176.117 0.156 0.000 1.290 74 I CA 0.147 61.563 61.300 0.194 0.000 1.253 74 I CB 0.647 38.743 38.000 0.159 0.000 1.122 74 I HN 0.598 nan 8.210 nan 0.000 0.421 75 E N 0.747 121.047 120.200 0.166 0.000 2.375 75 E HA 0.483 4.834 4.350 0.001 0.000 0.280 75 E C -0.052 176.650 176.600 0.171 0.000 0.972 75 E CA -0.042 56.450 56.400 0.154 0.000 0.782 75 E CB 1.933 31.725 29.700 0.155 0.000 1.229 75 E HN 0.382 nan 8.360 nan 0.000 0.439 76 G N 2.351 111.244 108.800 0.156 0.000 2.562 76 G HA2 -0.170 3.791 3.960 0.001 0.000 0.250 76 G HA3 -0.170 3.791 3.960 0.001 0.000 0.250 76 G C -0.735 174.253 174.900 0.147 0.000 1.269 76 G CA 0.421 45.616 45.100 0.159 0.000 0.919 76 G HN 0.778 nan 8.290 nan 0.000 0.574 77 E N -0.731 119.561 120.200 0.154 0.000 2.401 77 E HA 0.775 5.125 4.350 0.001 0.000 0.280 77 E C -0.432 176.263 176.600 0.158 0.000 1.039 77 E CA -0.222 56.260 56.400 0.137 0.000 0.814 77 E CB 1.177 30.931 29.700 0.091 0.000 1.275 77 E HN 2.392 nan 8.360 nan 0.000 0.448 78 A N 0.962 123.858 122.820 0.127 0.000 2.581 78 A HA 0.801 5.122 4.320 0.001 0.000 0.290 78 A C -1.310 176.259 177.584 -0.024 0.000 1.119 78 A CA -0.893 51.214 52.037 0.116 0.000 0.670 78 A CB 1.483 20.657 19.000 0.290 0.000 1.280 78 A HN 0.479 nan 8.150 nan 0.000 0.425 79 R N -0.476 119.981 120.500 -0.072 0.000 2.562 79 R HA 0.664 5.005 4.340 0.001 0.000 0.298 79 R C -1.769 174.347 176.300 -0.306 0.000 0.961 79 R CA -0.646 55.354 56.100 -0.166 0.000 0.881 79 R CB 1.721 31.954 30.300 -0.110 0.000 1.159 79 R HN 0.467 nan 8.270 nan 0.000 0.450 80 L N 2.796 123.775 121.223 -0.407 0.000 2.305 80 L HA 0.407 4.748 4.340 0.001 0.000 0.284 80 L C -0.834 175.937 176.870 -0.165 0.000 1.013 80 L CA -0.501 54.056 54.840 -0.473 0.000 0.819 80 L CB 2.093 43.686 42.059 -0.778 0.000 1.227 80 L HN 0.322 nan 8.230 nan 0.000 0.417 81 V N 2.832 122.680 119.914 -0.110 0.000 2.334 81 V HA 0.339 4.460 4.120 0.001 0.000 0.281 81 V C -0.292 175.794 176.094 -0.014 0.000 1.016 81 V CA -0.986 61.275 62.300 -0.065 0.000 0.832 81 V CB 1.239 33.012 31.823 -0.083 0.000 0.999 81 V HN 0.588 nan 8.190 nan 0.000 0.439 82 D N 6.339 126.766 120.400 0.045 0.000 2.368 82 D HA 0.161 4.802 4.640 0.001 0.000 0.240 82 D C -1.338 174.923 176.300 -0.065 0.000 1.169 82 D CA -1.587 52.436 54.000 0.039 0.000 0.906 82 D CB 0.955 41.838 40.800 0.139 0.000 1.187 82 D HN 0.222 nan 8.370 nan 0.000 0.435 83 P HA -0.175 nan 4.420 nan 0.000 0.217 83 P C 0.678 177.942 177.300 -0.059 0.000 1.151 83 P CA 1.320 64.360 63.100 -0.101 0.000 0.849 83 P CB 0.100 31.731 31.700 -0.116 0.000 0.787 84 D N -2.000 118.374 120.400 -0.042 0.000 2.363 84 D HA 0.034 4.675 4.640 0.001 0.000 0.226 84 D C 1.406 177.680 176.300 -0.044 0.000 1.020 84 D CA 0.902 54.881 54.000 -0.035 0.000 0.892 84 D CB -0.900 39.886 40.800 -0.023 0.000 0.900 84 D HN 0.273 nan 8.370 nan 0.000 0.531 85 G N -0.770 107.998 108.800 -0.054 0.000 2.176 85 G HA2 -0.245 3.716 3.960 0.001 0.000 0.232 85 G HA3 -0.245 3.716 3.960 0.001 0.000 0.232 85 G C 0.354 175.195 174.900 -0.099 0.000 0.986 85 G CA 0.132 45.192 45.100 -0.067 0.000 0.643 85 G HN 0.430 nan 8.290 nan 0.000 0.522 86 T N 1.626 116.113 114.554 -0.112 0.000 2.829 86 T HA 0.418 4.769 4.350 0.001 0.000 0.293 86 T C 0.590 175.080 174.700 -0.350 0.000 0.970 86 T CA 0.267 62.239 62.100 -0.213 0.000 1.168 86 T CB 1.862 70.621 68.868 -0.181 0.000 0.911 86 T HN 0.485 nan 8.240 nan 0.000 0.535 87 V N 5.797 125.483 119.914 -0.380 0.000 2.407 87 V HA 0.251 4.372 4.120 0.001 0.000 0.278 87 V C 0.151 175.929 176.094 -0.527 0.000 1.037 87 V CA -0.781 61.307 62.300 -0.353 0.000 0.900 87 V CB 0.758 32.461 31.823 -0.200 0.000 0.983 87 V HN 0.823 nan 8.190 nan 0.000 0.459 88 H N 3.696 122.649 119.070 -0.194 0.000 2.685 88 H HA 0.543 5.099 4.556 0.001 0.000 0.307 88 H C 0.095 175.272 175.328 -0.252 0.000 1.017 88 H CA -0.346 55.558 56.048 -0.240 0.000 1.237 88 H CB 1.718 31.271 29.762 -0.348 0.000 1.409 88 H HN 0.742 nan 8.280 nan 0.000 0.488 89 A N 3.898 126.660 122.820 -0.097 0.000 2.354 89 A HA 0.431 4.751 4.320 0.001 0.000 0.281 89 A C 0.544 178.074 177.584 -0.090 0.000 1.174 89 A CA -0.539 51.445 52.037 -0.089 0.000 0.828 89 A CB -0.074 18.890 19.000 -0.059 0.000 1.099 89 A HN 0.499 nan 8.150 nan 0.000 0.516 90 V N 1.294 121.149 119.914 -0.098 0.000 2.680 90 V HA 0.915 5.036 4.120 0.001 0.000 0.309 90 V C -0.543 175.568 176.094 0.028 0.000 1.052 90 V CA -0.803 61.465 62.300 -0.055 0.000 0.908 90 V CB 1.329 33.084 31.823 -0.113 0.000 1.001 90 V HN 1.098 nan 8.190 nan 0.000 0.431 91 K N 3.135 123.565 120.400 0.049 0.000 2.469 91 K HA 0.893 5.213 4.320 0.001 0.000 0.268 91 K C -0.282 176.365 176.600 0.078 0.000 1.027 91 K CA -0.544 55.786 56.287 0.071 0.000 0.893 91 K CB 1.995 34.525 32.500 0.050 0.000 1.460 91 K HN 1.364 nan 8.250 nan 0.000 0.449 92 A N 0.152 123.028 122.820 0.093 0.000 2.580 92 A HA 0.358 4.679 4.320 0.001 0.000 0.244 92 A C 1.258 178.893 177.584 0.086 0.000 1.045 92 A CA 1.342 53.443 52.037 0.106 0.000 0.761 92 A CB -1.509 17.554 19.000 0.104 0.000 0.962 92 A HN 1.481 nan 8.150 nan 0.000 0.512 93 G N 2.165 111.028 108.800 0.104 0.000 2.213 93 G HA2 -0.182 3.778 3.960 0.001 0.000 0.236 93 G HA3 -0.182 3.778 3.960 0.001 0.000 0.236 93 G C -0.092 174.737 174.900 -0.119 0.000 0.991 93 G CA 0.250 45.407 45.100 0.095 0.000 0.629 93 G HN 0.818 nan 8.290 nan 0.000 0.517 94 D N 1.485 121.800 120.400 -0.142 0.000 2.308 94 D HA 0.630 5.270 4.640 0.001 0.000 0.251 94 D C 0.493 176.562 176.300 -0.386 0.000 1.127 94 D CA 1.018 54.920 54.000 -0.164 0.000 0.876 94 D CB 1.471 42.264 40.800 -0.012 0.000 1.176 94 D HN 0.753 nan 8.370 nan 0.000 0.446 95 A N 2.246 124.852 122.820 -0.356 0.000 2.350 95 A HA 0.792 5.113 4.320 0.001 0.000 0.324 95 A C -0.911 176.559 177.584 -0.189 0.000 1.118 95 A CA -0.695 51.060 52.037 -0.469 0.000 0.783 95 A CB 0.610 19.444 19.000 -0.276 0.000 1.236 95 A HN 0.493 nan 8.150 nan 0.000 0.457 96 F N -0.288 119.423 119.950 -0.398 0.000 2.741 96 F HA 0.846 5.374 4.527 0.001 0.000 0.313 96 F C -1.211 174.424 175.800 -0.276 0.000 1.153 96 F CA -1.155 56.666 58.000 -0.298 0.000 0.931 96 F CB 0.817 39.619 39.000 -0.331 0.000 1.335 96 F HN 0.462 nan 8.300 nan 0.000 0.460 100 E N 0.558 120.744 120.200 -0.024 0.000 2.452 100 E HA 0.334 4.684 4.350 0.001 0.000 0.261 100 E C 0.917 177.502 176.600 -0.025 0.000 0.987 100 E CA 1.619 57.984 56.400 -0.058 0.000 0.926 100 E CB 0.077 29.766 29.700 -0.019 0.000 0.934 100 E HN 0.824 nan 8.360 nan 0.000 0.452 101 G N 4.126 112.889 108.800 -0.061 0.000 2.160 101 G HA2 -0.340 3.621 3.960 0.001 0.000 0.251 101 G HA3 -0.340 3.621 3.960 0.001 0.000 0.251 101 G C -0.119 174.791 174.900 0.017 0.000 1.008 101 G CA 0.535 45.621 45.100 -0.023 0.000 0.724 101 G HN 0.616 nan 8.290 nan 0.000 0.514 102 Y N 1.584 121.832 120.300 -0.087 0.000 2.377 102 Y HA 0.446 4.997 4.550 0.001 0.000 0.330 102 Y C 1.406 177.295 175.900 -0.020 0.000 1.108 102 Y CA 0.751 58.822 58.100 -0.048 0.000 1.308 102 Y CB 1.206 39.639 38.460 -0.044 0.000 1.216 102 Y HN 0.375 nan 8.280 nan 0.000 0.518 103 T N 2.196 116.402 114.554 -0.579 0.000 3.380 103 T HA 0.414 4.765 4.350 0.001 0.000 0.289 103 T C 0.573 174.986 174.700 -0.478 0.000 1.012 103 T CA -0.100 61.778 62.100 -0.371 0.000 0.944 103 T CB -0.539 68.221 68.868 -0.180 0.000 1.172 103 T HN 0.792 nan 8.240 nan 0.000 0.502 104 G N 1.775 109.974 108.800 -1.001 0.000 2.653 104 G HA2 0.573 4.534 3.960 0.001 0.000 0.265 104 G HA3 0.573 4.534 3.960 0.001 0.000 0.265 104 G C -0.214 174.646 174.900 -0.066 0.000 1.237 104 G CA -1.173 43.629 45.100 -0.496 0.000 0.946 104 G HN 0.824 nan 8.290 nan 0.000 0.522 105 R N -2.017 118.483 120.500 -0.000 0.000 2.803 105 R HA 0.552 4.893 4.340 0.001 0.000 0.276 105 R C -1.776 174.523 176.300 -0.000 0.000 0.978 105 R CA -1.054 55.094 56.100 0.079 0.000 0.939 105 R CB 1.506 31.822 30.300 0.025 0.000 1.179 105 R HN 0.440 nan 8.270 nan 0.000 0.472 106 W N 1.082 122.221 121.300 -0.267 0.000 2.417 106 W HA 0.373 5.034 4.660 0.001 0.000 0.317 106 W C -0.369 175.886 176.519 -0.440 0.000 1.121 106 W CA -0.383 56.726 57.345 -0.393 0.000 1.208 106 W CB 1.531 30.596 29.460 -0.660 0.000 1.253 106 W HN 0.521 nan 8.180 nan 0.000 0.533 107 E N 2.072 122.248 120.200 -0.039 0.000 2.182 107 E HA 0.387 4.738 4.350 0.001 0.000 0.258 107 E C -1.290 175.354 176.600 0.073 0.000 0.879 107 E CA -0.723 55.669 56.400 -0.014 0.000 0.754 107 E CB 1.943 31.630 29.700 -0.023 0.000 1.162 107 E HN 0.068 nan 8.360 nan 0.000 0.419 108 V N 3.881 123.870 119.914 0.124 0.000 2.293 108 V HA 0.056 4.177 4.120 0.001 0.000 0.275 108 V C 0.322 176.500 176.094 0.140 0.000 1.021 108 V CA -0.483 61.929 62.300 0.186 0.000 0.815 108 V CB 1.123 33.114 31.823 0.280 0.000 1.025 108 V HN 0.668 nan 8.190 nan 0.000 0.448 109 D N 2.543 123.009 120.400 0.110 0.000 2.178 109 D HA -0.071 4.570 4.640 0.001 0.000 0.202 109 D C 1.827 178.188 176.300 0.102 0.000 0.974 109 D CA 1.321 55.374 54.000 0.090 0.000 0.841 109 D CB 0.648 41.489 40.800 0.068 0.000 0.953 109 D HN 0.591 nan 8.370 nan 0.000 0.478 110 R N -1.936 118.640 120.500 0.126 0.000 3.749 110 R HA 0.113 4.454 4.340 0.001 0.000 0.142 110 R C -0.408 176.025 176.300 0.220 0.000 0.750 110 R CA -0.091 56.095 56.100 0.143 0.000 1.004 110 R CB 0.856 31.229 30.300 0.122 0.000 1.509 110 R HN 0.098 nan 8.270 nan 0.000 0.494 111 H N -0.660 118.464 119.070 0.091 0.000 3.114 111 H HA 0.488 5.045 4.556 0.001 0.000 0.325 111 H C -2.215 173.180 175.328 0.112 0.000 1.206 111 H CA -0.381 55.716 56.048 0.082 0.000 1.316 111 H CB 1.953 31.746 29.762 0.051 0.000 1.981 111 H HN 0.021 nan 8.280 nan 0.000 0.527 112 V N 4.116 123.881 119.914 -0.248 0.000 3.012 112 V HA 0.594 4.715 4.120 0.001 0.000 0.307 112 V C -1.647 174.394 176.094 -0.087 0.000 1.166 112 V CA -0.556 61.749 62.300 0.009 0.000 0.974 112 V CB 2.161 34.125 31.823 0.236 0.000 1.040 112 V HN 0.789 nan 8.190 nan 0.000 0.428 113 K N 4.563 125.039 120.400 0.127 0.000 2.464 113 K HA 0.645 4.966 4.320 0.001 0.000 0.253 113 K C -1.550 175.220 176.600 0.284 0.000 0.933 113 K CA -0.916 55.472 56.287 0.168 0.000 0.801 113 K CB 2.738 35.331 32.500 0.155 0.000 1.271 113 K HN 0.793 nan 8.250 nan 0.000 0.430 114 K N 1.823 122.438 120.400 0.358 0.000 2.512 114 K HA 0.491 4.812 4.320 0.001 0.000 0.263 114 K C -1.001 175.758 176.600 0.265 0.000 0.966 114 K CA -0.839 55.632 56.287 0.307 0.000 0.851 114 K CB 1.384 34.070 32.500 0.311 0.000 1.395 114 K HN 0.400 nan 8.250 nan 0.000 0.440 115 I N 2.667 123.351 120.570 0.192 0.000 2.396 115 I HA 0.269 4.440 4.170 0.001 0.000 0.292 115 I C -0.669 175.543 176.117 0.157 0.000 0.999 115 I CA -0.843 60.536 61.300 0.130 0.000 1.310 115 I CB 0.637 38.698 38.000 0.102 0.000 1.404 115 I HN 0.623 nan 8.210 nan 0.000 0.496 116 Y N 4.807 125.167 120.300 0.099 0.000 2.509 116 Y HA 0.737 5.288 4.550 0.001 0.000 0.341 116 Y C -1.453 174.569 175.900 0.203 0.000 1.038 116 Y CA -1.725 56.421 58.100 0.077 0.000 1.089 116 Y CB 1.288 39.706 38.460 -0.071 0.000 1.241 116 Y HN 0.395 nan 8.280 nan 0.000 0.468 117 F N 2.890 122.973 119.950 0.222 0.000 2.671 117 F HA 0.663 5.190 4.527 0.001 0.000 0.332 117 F C -1.932 173.975 175.800 0.177 0.000 1.189 117 F CA -0.997 57.079 58.000 0.126 0.000 0.988 117 F CB 1.409 40.422 39.000 0.020 0.000 1.258 117 F HN 0.523 nan 8.300 nan 0.000 0.471 118 V N 4.327 124.215 119.914 -0.043 0.000 2.459 118 V HA 0.592 4.713 4.120 0.001 0.000 0.295 118 V C -0.376 175.635 176.094 -0.138 0.000 1.029 118 V CA -0.591 61.690 62.300 -0.032 0.000 0.874 118 V CB 1.957 33.680 31.823 -0.166 0.000 0.985 118 V HN 0.742 nan 8.190 nan 0.000 0.438 119 T N 3.904 118.454 114.554 -0.008 0.000 2.847 119 T HA 0.407 4.758 4.350 0.001 0.000 0.291 119 T C -0.589 174.110 174.700 -0.002 0.000 0.998 119 T CA -0.519 61.603 62.100 0.037 0.000 0.967 119 T CB 0.109 69.086 68.868 0.182 0.000 0.954 119 T HN 0.711 nan 8.240 nan 0.000 0.441 120 H N 4.865 123.995 119.070 0.101 0.000 2.610 120 H HA 0.399 4.956 4.556 0.001 0.000 0.336 120 H C 0.342 175.737 175.328 0.111 0.000 1.087 120 H CA -0.051 56.070 56.048 0.122 0.000 1.405 120 H CB 1.088 30.882 29.762 0.054 0.000 1.460 120 H HN 0.506 nan 8.280 nan 0.000 0.538 121 L N 0.000 121.355 121.223 0.221 0.000 2.949 121 L HA 0.000 4.341 4.340 0.001 0.000 0.249 121 L CA 0.000 54.927 54.840 0.146 0.000 0.813 121 L CB 0.000 42.127 42.059 0.113 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502