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 2dwn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPVAHVALPV PLPRTFDYLL PEGMTVKAGC RVRVPFGKQQ ERIGIVVSVS DATA SEQUENCE DASELPLNEL KAVVEVLDSE PVFTHSVWRL LLWAADYYHH PIGDVLFHAL DATA SEQUENCE PILLR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 P HA -0.049 nan 4.420 nan 0.000 0.215 2 P C -0.232 177.024 177.300 -0.072 0.000 0.941 2 P CA 0.716 63.791 63.100 -0.042 0.000 0.989 2 P CB -0.264 31.415 31.700 -0.035 0.000 0.613 3 V N -0.312 119.539 119.914 -0.104 0.000 2.488 3 V HA 0.470 4.590 4.120 0.000 0.000 0.277 3 V C 0.226 176.135 176.094 -0.307 0.000 1.046 3 V CA -0.429 61.749 62.300 -0.204 0.000 0.986 3 V CB 0.183 31.851 31.823 -0.258 0.000 0.989 3 V HN 0.469 nan 8.190 nan 0.000 0.475 4 A N 4.614 127.249 122.820 -0.308 0.000 2.319 4 A HA 0.628 4.948 4.320 0.000 0.000 0.310 4 A C -0.421 177.028 177.584 -0.225 0.000 1.152 4 A CA -0.659 51.239 52.037 -0.231 0.000 0.783 4 A CB 0.519 19.462 19.000 -0.093 0.000 1.184 4 A HN 0.886 nan 8.150 nan 0.000 0.474 5 H N 2.037 121.110 119.070 0.004 0.000 2.652 5 H HA 0.437 4.993 4.556 0.000 0.000 0.298 5 H C -0.443 174.889 175.328 0.006 0.000 1.076 5 H CA 0.025 56.077 56.048 0.007 0.000 1.360 5 H CB 1.112 30.881 29.762 0.011 0.000 1.421 5 H HN 0.353 nan 8.280 nan 0.000 0.464 6 V N 1.813 121.790 119.914 0.106 0.000 2.960 6 V HA 0.600 4.720 4.120 0.000 0.000 0.315 6 V C 0.145 176.270 176.094 0.052 0.000 1.087 6 V CA -1.054 61.282 62.300 0.060 0.000 0.982 6 V CB 2.007 33.847 31.823 0.029 0.000 1.039 6 V HN 0.891 nan 8.190 nan 0.000 0.437 7 A N 3.704 126.547 122.820 0.037 0.000 2.303 7 A HA 0.884 5.204 4.320 0.000 0.000 0.320 7 A C -1.009 176.587 177.584 0.019 0.000 1.192 7 A CA -0.432 51.623 52.037 0.030 0.000 0.821 7 A CB 0.582 19.599 19.000 0.028 0.000 1.188 7 A HN 0.747 nan 8.150 nan 0.000 0.492 8 L N 3.665 124.897 121.223 0.015 0.000 2.365 8 L HA 0.479 4.819 4.340 0.000 0.000 0.273 8 L C -1.972 174.901 176.870 0.006 0.000 1.000 8 L CA -2.032 52.813 54.840 0.007 0.000 0.819 8 L CB 2.432 44.492 42.059 0.002 0.000 1.284 8 L HN 0.584 nan 8.230 nan 0.000 0.418 9 P HA 0.048 nan 4.420 nan 0.000 0.259 9 P C -0.531 176.769 177.300 0.000 0.000 1.211 9 P CA 0.013 63.116 63.100 0.005 0.000 0.810 9 P CB 0.356 32.058 31.700 0.004 0.000 0.815 10 V N 2.572 122.487 119.914 0.000 0.000 2.966 10 V HA 0.641 4.761 4.120 0.000 0.000 0.317 10 V C -1.865 174.224 176.094 -0.009 0.000 1.070 10 V CA -2.349 59.946 62.300 -0.009 0.000 1.008 10 V CB 0.547 32.362 31.823 -0.013 0.000 1.070 10 V HN 0.378 nan 8.190 nan 0.000 0.457 11 P HA 0.116 nan 4.420 nan 0.000 0.269 11 P C 0.761 178.051 177.300 -0.016 0.000 1.209 11 P CA -0.353 62.739 63.100 -0.013 0.000 0.776 11 P CB 1.073 32.766 31.700 -0.012 0.000 0.876 12 L N 3.686 124.893 121.223 -0.027 0.000 2.229 12 L HA -0.156 4.184 4.340 0.000 0.000 0.250 12 L C -1.392 175.458 176.870 -0.033 0.000 1.110 12 L CA 2.384 57.194 54.840 -0.051 0.000 0.838 12 L CB -2.551 39.473 42.059 -0.059 0.000 0.962 12 L HN 0.508 nan 8.230 nan 0.000 0.437 13 P HA 0.193 nan 4.420 nan 0.000 0.295 13 P C -1.319 176.004 177.300 0.038 0.000 1.354 13 P CA -0.584 62.527 63.100 0.018 0.000 0.814 13 P CB 0.392 32.109 31.700 0.029 0.000 0.935 14 R N 1.528 122.052 120.500 0.039 0.000 2.435 14 R HA 0.286 4.626 4.340 0.000 0.000 0.325 14 R C 0.113 176.449 176.300 0.060 0.000 1.149 14 R CA -0.256 55.851 56.100 0.012 0.000 0.995 14 R CB -0.585 29.723 30.300 0.013 0.000 1.008 14 R HN 0.259 nan 8.270 nan 0.000 0.470 15 T N 2.329 116.901 114.554 0.031 0.000 2.936 15 T HA 0.521 4.871 4.350 0.000 0.000 0.282 15 T C -1.004 173.696 174.700 0.000 0.000 1.003 15 T CA -0.656 61.540 62.100 0.161 0.000 1.005 15 T CB 0.599 69.571 68.868 0.174 0.000 1.097 15 T HN 0.415 nan 8.240 nan 0.000 0.532 16 F N 2.077 122.128 119.950 0.169 0.000 2.426 16 F HA 0.368 4.895 4.527 0.000 0.000 0.348 16 F C 0.327 176.188 175.800 0.102 0.000 1.124 16 F CA -1.158 56.925 58.000 0.138 0.000 1.008 16 F CB 1.272 40.435 39.000 0.272 0.000 1.139 16 F HN 0.423 nan 8.300 nan 0.000 0.452 17 D N 3.790 124.201 120.400 0.018 0.000 2.317 17 D HA 0.131 4.771 4.640 0.000 0.000 0.252 17 D C -0.771 175.400 176.300 -0.215 0.000 1.174 17 D CA 0.421 54.413 54.000 -0.014 0.000 0.866 17 D CB 0.730 41.503 40.800 -0.045 0.000 1.127 17 D HN 0.363 nan 8.370 nan 0.000 0.467 18 Y N 0.663 121.033 120.300 0.117 0.000 2.485 18 Y HA 0.331 4.881 4.550 0.000 0.000 0.345 18 Y C 0.071 176.013 175.900 0.070 0.000 0.998 18 Y CA -1.234 56.926 58.100 0.100 0.000 1.059 18 Y CB 1.729 40.254 38.460 0.108 0.000 1.234 18 Y HN 0.211 nan 8.280 nan 0.000 0.461 19 L N 2.833 124.167 121.223 0.186 0.000 2.357 19 L HA 0.565 4.905 4.340 0.000 0.000 0.273 19 L C -1.495 175.449 176.870 0.122 0.000 1.080 19 L CA -0.522 54.389 54.840 0.118 0.000 0.803 19 L CB 0.696 42.800 42.059 0.076 0.000 1.174 19 L HN 0.449 nan 8.230 nan 0.000 0.443 20 L N 5.960 127.235 121.223 0.086 0.000 2.280 20 L HA 0.557 4.897 4.340 0.000 0.000 0.287 20 L C -1.956 174.943 176.870 0.049 0.000 1.023 20 L CA -1.474 53.406 54.840 0.067 0.000 0.819 20 L CB 0.506 42.599 42.059 0.055 0.000 1.212 20 L HN 0.565 nan 8.230 nan 0.000 0.420 21 P HA 0.039 nan 4.420 nan 0.000 0.271 21 P C -0.265 177.051 177.300 0.025 0.000 1.233 21 P CA -0.528 62.592 63.100 0.033 0.000 0.789 21 P CB 0.480 32.199 31.700 0.031 0.000 0.951 22 E N 0.773 120.986 120.200 0.021 0.000 2.502 22 E HA 0.106 4.456 4.350 0.000 0.000 0.261 22 E C 0.962 177.570 176.600 0.013 0.000 0.974 22 E CA 0.922 57.331 56.400 0.016 0.000 0.936 22 E CB -0.529 29.180 29.700 0.014 0.000 0.926 22 E HN 0.745 nan 8.360 nan 0.000 0.459 23 G N 3.736 112.543 108.800 0.011 0.000 2.199 23 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 23 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 23 G C 0.202 175.106 174.900 0.007 0.000 0.982 23 G CA 0.393 45.498 45.100 0.008 0.000 0.632 23 G HN 0.569 nan 8.290 nan 0.000 0.529 24 M N 1.619 121.225 119.600 0.010 0.000 2.209 24 M HA 0.632 5.112 4.480 0.000 0.000 0.355 24 M C -0.393 175.911 176.300 0.007 0.000 1.171 24 M CA -0.145 55.160 55.300 0.008 0.000 1.069 24 M CB 1.646 34.254 32.600 0.013 0.000 1.622 24 M HN 0.124 nan 8.290 nan 0.000 0.459 25 T N 5.722 120.276 114.554 -0.000 0.000 2.847 25 T HA 0.640 4.990 4.350 0.000 0.000 0.291 25 T C -1.246 173.447 174.700 -0.011 0.000 0.998 25 T CA -0.616 61.482 62.100 -0.003 0.000 0.967 25 T CB 0.509 69.374 68.868 -0.006 0.000 0.954 25 T HN 0.626 nan 8.240 nan 0.000 0.441 26 V N 2.493 122.401 119.914 -0.009 0.000 2.914 26 V HA 0.802 4.922 4.120 0.000 0.000 0.314 26 V C -0.763 175.312 176.094 -0.030 0.000 1.084 26 V CA -1.087 61.199 62.300 -0.024 0.000 0.963 26 V CB 2.006 33.818 31.823 -0.019 0.000 1.025 26 V HN 0.791 nan 8.190 nan 0.000 0.432 27 K N 1.782 122.147 120.400 -0.059 0.000 2.328 27 K HA 0.834 5.154 4.320 0.000 0.000 0.246 27 K C -0.125 176.392 176.600 -0.138 0.000 0.955 27 K CA -0.472 55.768 56.287 -0.079 0.000 0.817 27 K CB 2.313 34.762 32.500 -0.084 0.000 1.208 27 K HN 1.167 nan 8.250 nan 0.000 0.432 28 A N 0.388 123.111 122.820 -0.162 0.000 2.555 28 A HA 0.377 4.697 4.320 0.000 0.000 0.233 28 A C 1.063 178.260 177.584 -0.645 0.000 1.060 28 A CA 1.203 53.064 52.037 -0.293 0.000 0.759 28 A CB -0.745 18.130 19.000 -0.208 0.000 0.995 28 A HN 0.963 nan 8.150 nan 0.000 0.506 29 G N -0.036 108.187 108.800 -0.962 0.000 2.136 29 G HA2 -0.193 3.767 3.960 0.000 0.000 0.242 29 G HA3 -0.193 3.767 3.960 0.000 0.000 0.242 29 G C 0.162 174.777 174.900 -0.475 0.000 0.989 29 G CA 0.153 44.558 45.100 -1.159 0.000 0.682 29 G HN 1.191 nan 8.290 nan 0.000 0.522 30 C N -0.370 118.746 119.300 -0.307 0.000 2.470 30 C HA 0.874 5.334 4.460 0.000 0.000 0.341 30 C C 0.762 175.663 174.990 -0.148 0.000 1.190 30 C CA -1.106 57.787 59.018 -0.209 0.000 1.904 30 C CB 1.450 29.098 27.740 -0.154 0.000 2.354 30 C HN 0.594 nan 8.230 nan 0.000 0.509 31 R N 0.650 121.066 120.500 -0.140 0.000 2.536 31 R HA 0.795 5.135 4.340 0.000 0.000 0.279 31 R C -0.483 175.779 176.300 -0.063 0.000 1.001 31 R CA -0.328 55.718 56.100 -0.090 0.000 1.027 31 R CB 1.155 31.396 30.300 -0.099 0.000 1.096 31 R HN 0.714 nan 8.270 nan 0.000 0.502 32 V N -1.909 117.977 119.914 -0.047 0.000 3.188 32 V HA 0.607 4.727 4.120 0.000 0.000 0.305 32 V C -0.923 175.121 176.094 -0.083 0.000 1.232 32 V CA -1.203 61.057 62.300 -0.067 0.000 1.043 32 V CB 2.206 33.980 31.823 -0.082 0.000 1.068 32 V HN 0.692 nan 8.190 nan 0.000 0.439 33 R N 0.935 121.381 120.500 -0.090 0.000 2.346 33 R HA 0.845 5.185 4.340 0.000 0.000 0.311 33 R C -0.761 175.452 176.300 -0.145 0.000 0.983 33 R CA -0.196 55.848 56.100 -0.093 0.000 0.880 33 R CB 1.770 32.036 30.300 -0.055 0.000 1.100 33 R HN 1.264 nan 8.270 nan 0.000 0.453 34 V N 1.569 121.371 119.914 -0.186 0.000 3.130 34 V HA 0.729 4.849 4.120 0.000 0.000 0.310 34 V C -2.886 173.202 176.094 -0.009 0.000 1.158 34 V CA -2.734 59.415 62.300 -0.252 0.000 1.029 34 V CB 2.388 33.662 31.823 -0.914 0.000 1.057 34 V HN 0.639 nan 8.190 nan 0.000 0.436 35 P HA 0.595 nan 4.420 nan 0.000 0.279 35 P C -1.605 175.921 177.300 0.377 0.000 1.252 35 P CA -0.059 63.176 63.100 0.224 0.000 0.811 35 P CB 0.464 32.285 31.700 0.201 0.000 1.035 36 F N 0.796 120.792 119.950 0.077 0.000 2.623 36 F HA 0.524 5.051 4.527 0.000 0.000 0.323 36 F C -0.057 175.759 175.800 0.027 0.000 1.158 36 F CA 0.330 58.361 58.000 0.053 0.000 1.030 36 F CB 1.401 40.395 39.000 -0.011 0.000 1.280 36 F HN 0.654 nan 8.300 nan 0.000 0.474 37 G N 4.889 113.530 108.800 -0.266 0.000 2.731 37 G HA2 -0.235 3.726 3.960 0.000 0.000 0.686 37 G HA3 -0.235 3.726 3.960 0.000 0.000 0.686 37 G C 0.456 175.325 174.900 -0.052 0.000 1.395 37 G CA -0.177 44.844 45.100 -0.132 0.000 0.870 37 G HN 1.037 nan 8.290 nan 0.000 0.591 38 K N -0.062 120.312 120.400 -0.044 0.000 2.448 38 K HA -0.179 4.141 4.320 0.000 0.000 0.200 38 K C 1.481 178.083 176.600 0.003 0.000 1.045 38 K CA 2.322 58.597 56.287 -0.019 0.000 0.933 38 K CB -0.022 32.469 32.500 -0.015 0.000 0.755 38 K HN 0.621 nan 8.250 nan 0.000 0.481 39 Q N -0.814 118.995 119.800 0.015 0.000 1.804 39 Q HA 0.068 4.409 4.340 0.000 0.000 0.181 39 Q C -1.117 174.907 176.000 0.040 0.000 0.815 39 Q CA -0.156 55.663 55.803 0.027 0.000 0.870 39 Q CB 0.677 29.426 28.738 0.018 0.000 1.250 39 Q HN 0.182 nan 8.270 nan 0.000 0.386 40 Q N -0.063 119.774 119.800 0.062 0.000 2.195 40 Q HA 0.424 4.764 4.340 0.000 0.000 0.250 40 Q C -0.495 175.559 176.000 0.091 0.000 0.988 40 Q CA -0.665 55.184 55.803 0.076 0.000 0.911 40 Q CB 1.594 30.391 28.738 0.099 0.000 1.258 40 Q HN 0.065 nan 8.270 nan 0.000 0.475 41 E N 0.936 121.170 120.200 0.057 0.000 2.249 41 E HA 0.628 4.978 4.350 0.000 0.000 0.263 41 E C -0.918 175.674 176.600 -0.014 0.000 0.950 41 E CA -0.589 55.828 56.400 0.028 0.000 0.827 41 E CB 2.534 32.236 29.700 0.003 0.000 1.220 41 E HN 0.406 nan 8.360 nan 0.000 0.411 42 R N 0.587 121.049 120.500 -0.063 0.000 2.753 42 R HA 0.327 4.667 4.340 0.000 0.000 0.272 42 R C -1.537 174.667 176.300 -0.161 0.000 1.034 42 R CA -0.527 55.480 56.100 -0.155 0.000 0.869 42 R CB 0.910 31.043 30.300 -0.278 0.000 1.264 42 R HN 0.359 nan 8.270 nan 0.000 0.481 43 I N 1.897 122.361 120.570 -0.177 0.000 2.412 43 I HA 0.598 4.768 4.170 0.000 0.000 0.296 43 I C 0.707 176.809 176.117 -0.026 0.000 0.987 43 I CA -0.243 61.011 61.300 -0.077 0.000 1.180 43 I CB 1.154 39.168 38.000 0.023 0.000 1.340 43 I HN 0.813 nan 8.210 nan 0.000 0.455 44 G N 5.658 114.516 108.800 0.097 0.000 3.015 44 G HA2 0.824 4.784 3.960 0.000 0.000 0.281 44 G HA3 0.824 4.784 3.960 0.000 0.000 0.281 44 G C -1.267 173.805 174.900 0.286 0.000 1.386 44 G CA -0.536 44.737 45.100 0.288 0.000 0.959 44 G HN 0.415 nan 8.290 nan 0.000 0.522 45 I N 0.657 121.386 120.570 0.265 0.000 2.478 45 I HA 0.239 4.409 4.170 0.000 0.000 0.287 45 I C -0.247 175.983 176.117 0.189 0.000 1.042 45 I CA -0.813 60.559 61.300 0.120 0.000 1.067 45 I CB 2.240 40.257 38.000 0.027 0.000 1.233 45 I HN 0.106 nan 8.210 nan 0.000 0.431 46 V N 7.056 127.035 119.914 0.109 0.000 2.655 46 V HA 0.032 4.152 4.120 0.000 0.000 0.300 46 V C 0.882 177.113 176.094 0.229 0.000 1.044 46 V CA 0.209 62.589 62.300 0.134 0.000 1.095 46 V CB 1.544 33.394 31.823 0.046 0.000 0.952 46 V HN 0.614 nan 8.190 nan 0.000 0.485 47 V N 2.761 122.853 119.914 0.297 0.000 3.307 47 V HA 0.210 4.330 4.120 0.000 0.000 0.244 47 V C 0.580 176.869 176.094 0.326 0.000 1.196 47 V CA 1.147 63.718 62.300 0.451 0.000 1.132 47 V CB 0.865 32.898 31.823 0.349 0.000 0.875 47 V HN 0.990 nan 8.190 nan 0.000 0.468 48 S N -1.070 114.753 115.700 0.205 0.000 2.595 48 S HA 0.685 5.155 4.470 0.000 0.000 0.270 48 S C -1.619 173.047 174.600 0.111 0.000 1.145 48 S CA -0.539 57.748 58.200 0.147 0.000 0.825 48 S CB 2.255 65.542 63.200 0.144 0.000 1.107 48 S HN -0.056 nan 8.310 nan 0.000 0.461 49 V N 2.387 122.351 119.914 0.083 0.000 2.668 49 V HA 0.817 4.937 4.120 0.000 0.000 0.304 49 V C 0.119 176.247 176.094 0.058 0.000 1.071 49 V CA 0.120 62.462 62.300 0.070 0.000 0.894 49 V CB 1.362 33.216 31.823 0.052 0.000 1.008 49 V HN 1.331 nan 8.190 nan 0.000 0.425 50 S N 2.030 117.763 115.700 0.055 0.000 2.921 50 S HA 0.581 5.051 4.470 0.000 0.000 0.315 50 S C -0.483 174.140 174.600 0.038 0.000 1.087 50 S CA -0.677 57.550 58.200 0.044 0.000 0.877 50 S CB 2.330 65.555 63.200 0.042 0.000 1.340 50 S HN 0.560 nan 8.310 nan 0.000 0.622 51 D N 0.942 121.360 120.400 0.031 0.000 2.670 51 D HA 0.643 5.283 4.640 0.000 0.000 0.255 51 D C -0.168 176.146 176.300 0.022 0.000 1.286 51 D CA 0.238 54.253 54.000 0.026 0.000 0.830 51 D CB 0.899 41.712 40.800 0.021 0.000 1.065 51 D HN 0.725 nan 8.370 nan 0.000 0.486 52 A N -0.157 122.678 122.820 0.023 0.000 2.601 52 A HA 0.690 5.010 4.320 0.000 0.000 0.291 52 A C -1.045 176.549 177.584 0.016 0.000 1.075 52 A CA -0.555 51.492 52.037 0.017 0.000 0.671 52 A CB 2.107 21.116 19.000 0.014 0.000 1.277 52 A HN -0.021 nan 8.150 nan 0.000 0.417 53 S N -1.270 114.434 115.700 0.007 0.000 2.611 53 S HA 0.434 4.904 4.470 0.000 0.000 0.268 53 S C 0.423 175.016 174.600 -0.012 0.000 1.156 53 S CA 0.493 58.692 58.200 -0.002 0.000 0.817 53 S CB 1.411 64.608 63.200 -0.004 0.000 1.122 53 S HN 0.933 nan 8.310 nan 0.000 0.466 54 E N -0.108 120.078 120.200 -0.024 0.000 2.152 54 E HA 0.025 4.375 4.350 0.000 0.000 0.192 54 E C -0.185 176.399 176.600 -0.026 0.000 0.983 54 E CA 0.949 57.332 56.400 -0.027 0.000 0.818 54 E CB 0.020 29.695 29.700 -0.041 0.000 0.758 54 E HN 0.464 nan 8.360 nan 0.000 0.467 55 L N 0.841 122.045 121.223 -0.031 0.000 2.352 55 L HA 0.384 4.724 4.340 0.000 0.000 0.269 55 L C -2.226 174.633 176.870 -0.018 0.000 1.034 55 L CA -2.309 52.514 54.840 -0.028 0.000 0.806 55 L CB 0.732 42.768 42.059 -0.038 0.000 1.244 55 L HN -0.134 nan 8.230 nan 0.000 0.447 56 P HA 0.065 nan 4.420 nan 0.000 0.266 56 P C 0.651 177.948 177.300 -0.005 0.000 1.195 56 P CA -0.332 62.763 63.100 -0.007 0.000 0.768 56 P CB 0.520 32.216 31.700 -0.006 0.000 0.838 57 L N 3.207 124.431 121.223 0.002 0.000 1.991 57 L HA -0.285 4.055 4.340 0.000 0.000 0.221 57 L C 2.140 179.014 176.870 0.007 0.000 1.079 57 L CA 2.123 56.968 54.840 0.008 0.000 0.778 57 L CB -1.405 40.661 42.059 0.013 0.000 0.893 57 L HN 0.571 nan 8.230 nan 0.000 0.437 58 N N -0.567 118.136 118.700 0.006 0.000 2.586 58 N HA -0.232 4.508 4.740 0.000 0.000 0.191 58 N C 1.326 176.837 175.510 0.002 0.000 1.085 58 N CA 1.508 54.562 53.050 0.006 0.000 0.921 58 N CB -0.236 38.254 38.487 0.005 0.000 0.954 58 N HN 0.611 nan 8.380 nan 0.000 0.448 59 E N 0.008 120.205 120.200 -0.005 0.000 2.251 59 E HA 0.219 4.569 4.350 0.000 0.000 0.194 59 E C 0.255 176.842 176.600 -0.021 0.000 0.964 59 E CA -0.301 56.091 56.400 -0.013 0.000 0.868 59 E CB 0.345 30.034 29.700 -0.019 0.000 0.828 59 E HN 0.299 nan 8.360 nan 0.000 0.481 60 L N 2.535 123.745 121.223 -0.022 0.000 2.485 60 L HA 0.042 4.382 4.340 0.000 0.000 0.275 60 L C 0.636 177.502 176.870 -0.008 0.000 1.207 60 L CA 0.292 55.109 54.840 -0.039 0.000 0.855 60 L CB 0.107 42.153 42.059 -0.022 0.000 1.114 60 L HN -0.047 nan 8.230 nan 0.000 0.485 61 K N 1.736 122.124 120.400 -0.020 0.000 2.168 61 K HA 0.517 4.837 4.320 0.000 0.000 0.258 61 K C -0.205 176.491 176.600 0.159 0.000 1.010 61 K CA -0.534 55.795 56.287 0.071 0.000 0.929 61 K CB 0.995 33.559 32.500 0.108 0.000 0.998 61 K HN 0.694 nan 8.250 nan 0.000 0.479 62 A N 1.595 124.512 122.820 0.161 0.000 2.305 62 A HA 0.278 4.598 4.320 0.000 0.000 0.322 62 A C -0.154 177.537 177.584 0.178 0.000 1.187 62 A CA -0.726 51.407 52.037 0.159 0.000 0.825 62 A CB 0.771 19.826 19.000 0.093 0.000 1.164 62 A HN 0.453 nan 8.150 nan 0.000 0.498 63 V N 3.724 123.736 119.914 0.164 0.000 2.584 63 V HA -0.076 4.044 4.120 0.000 0.000 0.303 63 V C 1.531 177.643 176.094 0.031 0.000 1.035 63 V CA 0.640 62.977 62.300 0.061 0.000 1.172 63 V CB 0.719 32.564 31.823 0.036 0.000 0.896 63 V HN 0.731 nan 8.190 nan 0.000 0.486 64 V N 3.723 123.636 119.914 -0.001 0.000 2.407 64 V HA 0.054 4.174 4.120 0.000 0.000 0.245 64 V C 0.779 176.867 176.094 -0.009 0.000 1.041 64 V CA 1.600 63.901 62.300 0.002 0.000 1.040 64 V CB -0.313 31.507 31.823 -0.005 0.000 0.671 64 V HN 1.006 nan 8.190 nan 0.000 0.455 65 E N -1.198 118.986 120.200 -0.027 0.000 2.388 65 E HA 0.355 4.705 4.350 0.000 0.000 0.281 65 E C -1.992 174.586 176.600 -0.037 0.000 1.046 65 E CA -0.456 55.929 56.400 -0.025 0.000 0.825 65 E CB 2.590 32.276 29.700 -0.023 0.000 1.243 65 E HN -0.082 nan 8.360 nan 0.000 0.438 66 V N 5.640 125.535 119.914 -0.032 0.000 2.427 66 V HA 0.347 4.467 4.120 0.000 0.000 0.286 66 V C 0.352 176.421 176.094 -0.043 0.000 1.034 66 V CA -0.185 62.091 62.300 -0.040 0.000 0.893 66 V CB 1.209 33.011 31.823 -0.036 0.000 0.982 66 V HN 0.845 nan 8.190 nan 0.000 0.452 67 L N 3.900 125.092 121.223 -0.052 0.000 2.408 67 L HA 0.375 4.715 4.340 0.000 0.000 0.215 67 L C 0.099 176.932 176.870 -0.062 0.000 1.081 67 L CA 0.333 55.142 54.840 -0.052 0.000 0.840 67 L CB 0.246 42.273 42.059 -0.054 0.000 1.002 67 L HN 0.609 nan 8.230 nan 0.000 0.468 68 D N -1.007 119.347 120.400 -0.075 0.000 2.408 68 D HA 0.202 4.842 4.640 0.000 0.000 0.243 68 D C 0.636 176.891 176.300 -0.075 0.000 1.075 68 D CA -0.033 53.916 54.000 -0.085 0.000 0.832 68 D CB 2.205 42.932 40.800 -0.123 0.000 1.162 68 D HN -0.150 nan 8.370 nan 0.000 0.515 69 S N 1.620 117.283 115.700 -0.062 0.000 2.356 69 S HA -0.114 4.356 4.470 0.000 0.000 0.223 69 S C 0.845 175.408 174.600 -0.063 0.000 1.032 69 S CA 1.013 59.181 58.200 -0.053 0.000 1.005 69 S CB 0.221 63.396 63.200 -0.042 0.000 0.867 69 S HN 0.440 nan 8.310 nan 0.000 0.449 70 E N 0.099 120.257 120.200 -0.070 0.000 2.355 70 E HA 0.506 4.856 4.350 0.000 0.000 0.261 70 E C -3.011 173.524 176.600 -0.108 0.000 0.943 70 E CA -2.561 53.792 56.400 -0.078 0.000 0.806 70 E CB 0.586 30.253 29.700 -0.056 0.000 1.286 70 E HN -0.139 nan 8.360 nan 0.000 0.424 71 P HA -0.047 nan 4.420 nan 0.000 0.264 71 P C 0.465 177.692 177.300 -0.121 0.000 1.193 71 P CA 0.189 63.194 63.100 -0.159 0.000 0.763 71 P CB 0.680 32.294 31.700 -0.143 0.000 0.810 72 V N 4.736 124.515 119.914 -0.226 0.000 2.667 72 V HA -0.068 4.052 4.120 0.000 0.000 0.252 72 V C 0.577 176.616 176.094 -0.093 0.000 1.065 72 V CA 1.256 63.415 62.300 -0.236 0.000 1.083 72 V CB -0.664 30.896 31.823 -0.437 0.000 0.692 72 V HN 0.317 nan 8.190 nan 0.000 0.468 73 F N 0.194 120.165 119.950 0.036 0.000 2.368 73 F HA 0.366 4.893 4.527 -0.000 0.000 0.315 73 F C 1.013 176.871 175.800 0.096 0.000 1.145 73 F CA -0.833 57.230 58.000 0.106 0.000 1.095 73 F CB 0.862 40.021 39.000 0.264 0.000 1.286 73 F HN -0.171 nan 8.300 nan 0.000 0.530 74 T N -0.809 113.945 114.554 0.334 0.000 2.899 74 T HA 0.046 4.396 4.350 0.000 0.000 0.284 74 T C 0.721 175.576 174.700 0.257 0.000 1.004 74 T CA -0.277 61.957 62.100 0.223 0.000 1.043 74 T CB 1.093 70.056 68.868 0.158 0.000 1.013 74 T HN 0.573 nan 8.240 nan 0.000 0.518 75 H N 1.357 120.509 119.070 0.136 0.000 2.387 75 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 75 H C 2.085 177.517 175.328 0.174 0.000 1.090 75 H CA 2.342 58.478 56.048 0.148 0.000 1.332 75 H CB -0.075 29.737 29.762 0.082 0.000 1.386 75 H HN 0.463 nan 8.280 nan 0.000 0.516 76 S N -0.863 114.887 115.700 0.083 0.000 2.357 76 S HA -0.102 4.368 4.470 0.000 0.000 0.221 76 S C 2.436 177.031 174.600 -0.008 0.000 1.031 76 S CA 0.976 59.179 58.200 0.005 0.000 0.982 76 S CB -0.336 62.890 63.200 0.043 0.000 0.853 76 S HN 0.238 nan 8.310 nan 0.000 0.458 77 V N 1.815 121.747 119.914 0.031 0.000 2.255 77 V HA -0.211 3.909 4.120 0.000 0.000 0.247 77 V C 2.039 178.090 176.094 -0.071 0.000 1.051 77 V CA 1.798 64.083 62.300 -0.024 0.000 1.018 77 V CB -0.832 30.984 31.823 -0.011 0.000 0.641 77 V HN 0.701 nan 8.190 nan 0.000 0.445 78 W N 1.490 122.708 121.300 -0.135 0.000 2.317 78 W HA -0.259 4.401 4.660 -0.000 0.000 0.318 78 W C 2.714 179.170 176.519 -0.105 0.000 1.227 78 W CA 2.433 59.706 57.345 -0.120 0.000 1.269 78 W CB -0.471 28.994 29.460 0.008 0.000 1.155 78 W HN 0.170 nan 8.180 nan 0.000 0.484 79 R N 0.487 120.958 120.500 -0.049 0.000 2.127 79 R HA -0.207 4.133 4.340 0.000 0.000 0.238 79 R C 2.520 178.755 176.300 -0.108 0.000 1.134 79 R CA 1.763 57.799 56.100 -0.106 0.000 0.975 79 R CB -0.675 29.557 30.300 -0.113 0.000 0.865 79 R HN 0.299 nan 8.270 nan 0.000 0.447 80 L N 0.443 121.617 121.223 -0.082 0.000 2.023 80 L HA -0.187 4.153 4.340 0.000 0.000 0.205 80 L C 2.457 179.338 176.870 0.018 0.000 1.073 80 L CA 1.052 55.923 54.840 0.052 0.000 0.745 80 L CB -0.468 41.615 42.059 0.040 0.000 0.900 80 L HN 0.245 nan 8.230 nan 0.000 0.435 81 L N -0.313 120.790 121.223 -0.199 0.000 1.997 81 L HA -0.362 3.978 4.340 0.000 0.000 0.227 81 L C 2.572 179.265 176.870 -0.295 0.000 1.087 81 L CA 1.767 56.423 54.840 -0.307 0.000 0.797 81 L CB -0.879 40.833 42.059 -0.578 0.000 0.902 81 L HN 0.289 nan 8.230 nan 0.000 0.441 82 L N -1.759 119.194 121.223 -0.451 0.000 2.013 82 L HA -0.284 4.056 4.340 0.000 0.000 0.212 82 L C 2.468 179.245 176.870 -0.154 0.000 1.073 82 L CA 1.935 56.577 54.840 -0.331 0.000 0.753 82 L CB -0.812 41.035 42.059 -0.354 0.000 0.890 82 L HN 0.497 nan 8.230 nan 0.000 0.432 83 W N 1.133 122.319 121.300 -0.190 0.000 2.333 83 W HA -0.245 4.415 4.660 -0.000 0.000 0.316 83 W C 2.574 179.047 176.519 -0.078 0.000 1.215 83 W CA 1.863 59.130 57.345 -0.129 0.000 1.278 83 W CB -0.384 28.990 29.460 -0.143 0.000 1.154 83 W HN 0.094 nan 8.180 nan 0.000 0.486 84 A N 0.835 123.313 122.820 -0.571 0.000 1.933 84 A HA -0.041 4.279 4.320 0.000 0.000 0.218 84 A C 2.130 179.500 177.584 -0.356 0.000 1.175 84 A CA 2.635 54.222 52.037 -0.750 0.000 0.628 84 A CB -1.538 17.395 19.000 -0.111 0.000 0.814 84 A HN 0.519 nan 8.150 nan 0.000 0.444 85 A N 0.085 122.772 122.820 -0.221 0.000 1.902 85 A HA -0.213 4.107 4.320 0.000 0.000 0.217 85 A C 1.939 179.397 177.584 -0.211 0.000 1.181 85 A CA 2.189 54.160 52.037 -0.110 0.000 0.623 85 A CB -0.544 18.394 19.000 -0.104 0.000 0.818 85 A HN 0.559 nan 8.150 nan 0.000 0.443 86 D N -1.866 118.353 120.400 -0.302 0.000 2.091 86 D HA -0.175 4.465 4.640 0.000 0.000 0.199 86 D C 1.827 177.851 176.300 -0.460 0.000 0.980 86 D CA 1.410 55.214 54.000 -0.327 0.000 0.831 86 D CB -0.513 40.152 40.800 -0.224 0.000 0.987 86 D HN 0.416 nan 8.370 nan 0.000 0.460 87 Y N -0.096 119.757 120.300 -0.745 0.000 2.207 87 Y HA -0.174 4.376 4.550 -0.000 0.000 0.287 87 Y C 1.288 176.819 175.900 -0.615 0.000 1.156 87 Y CA 1.686 59.314 58.100 -0.786 0.000 1.182 87 Y CB -0.380 37.298 38.460 -1.303 0.000 0.979 87 Y HN 0.090 nan 8.280 nan 0.000 0.521 88 Y N -1.077 118.957 120.300 -0.444 0.000 2.524 88 Y HA 0.177 4.727 4.550 0.000 0.000 0.266 88 Y C -0.113 175.514 175.900 -0.454 0.000 1.180 88 Y CA -0.067 57.792 58.100 -0.401 0.000 1.244 88 Y CB -0.285 38.013 38.460 -0.271 0.000 1.125 88 Y HN 0.148 nan 8.280 nan 0.000 0.524 89 H N -0.077 118.767 119.070 -0.376 0.000 2.750 89 H HA -0.184 4.372 4.556 0.000 0.000 0.327 89 H C -0.843 174.261 175.328 -0.374 0.000 1.199 89 H CA 0.381 56.239 56.048 -0.316 0.000 1.149 89 H CB -1.938 27.669 29.762 -0.258 0.000 1.543 89 H HN 0.387 nan 8.280 nan 0.000 0.427 90 H N -0.616 118.463 119.070 0.015 0.000 2.524 90 H HA 0.332 4.888 4.556 0.000 0.000 0.353 90 H C -2.119 173.217 175.328 0.013 0.000 1.136 90 H CA -2.448 53.616 56.048 0.028 0.000 1.193 90 H CB 1.500 31.278 29.762 0.027 0.000 1.558 90 H HN 0.119 nan 8.280 nan 0.000 0.515 91 P HA -0.032 nan 4.420 nan 0.000 0.267 91 P C 1.315 178.681 177.300 0.109 0.000 1.205 91 P CA -0.186 62.986 63.100 0.120 0.000 0.765 91 P CB 1.004 32.778 31.700 0.124 0.000 0.828 92 I N 3.296 123.916 120.570 0.083 0.000 2.264 92 I HA -0.154 4.016 4.170 0.000 0.000 0.248 92 I C 1.946 178.129 176.117 0.109 0.000 1.111 92 I CA 1.911 63.246 61.300 0.058 0.000 1.382 92 I CB -1.305 36.723 38.000 0.048 0.000 1.060 92 I HN 0.472 nan 8.210 nan 0.000 0.418 93 G N -0.002 108.899 108.800 0.169 0.000 2.408 93 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 93 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 93 G C 1.481 176.515 174.900 0.224 0.000 1.150 93 G CA 0.718 45.974 45.100 0.261 0.000 0.776 93 G HN 0.378 nan 8.290 nan 0.000 0.542 94 D N 0.569 121.038 120.400 0.116 0.000 2.092 94 D HA -0.126 4.514 4.640 0.000 0.000 0.193 94 D C 2.719 179.089 176.300 0.117 0.000 0.994 94 D CA 1.276 55.315 54.000 0.064 0.000 0.828 94 D CB -0.304 40.562 40.800 0.111 0.000 0.963 94 D HN 0.175 nan 8.370 nan 0.000 0.450 95 V N 1.459 121.437 119.914 0.106 0.000 2.223 95 V HA -0.252 3.868 4.120 0.000 0.000 0.244 95 V C 2.948 179.076 176.094 0.057 0.000 1.045 95 V CA 1.464 63.804 62.300 0.067 0.000 1.000 95 V CB -0.781 31.035 31.823 -0.010 0.000 0.635 95 V HN 0.259 nan 8.190 nan 0.000 0.445 96 L N -1.082 120.149 121.223 0.013 0.000 1.991 96 L HA -0.268 4.072 4.340 0.000 0.000 0.221 96 L C 2.479 179.382 176.870 0.055 0.000 1.079 96 L CA 2.134 56.979 54.840 0.008 0.000 0.778 96 L CB -0.807 41.266 42.059 0.024 0.000 0.893 96 L HN 0.262 nan 8.230 nan 0.000 0.437 97 F N -1.312 118.691 119.950 0.088 0.000 2.365 97 F HA -0.172 4.354 4.527 -0.000 0.000 0.300 97 F C 2.631 178.452 175.800 0.035 0.000 1.090 97 F CA 0.944 58.965 58.000 0.034 0.000 1.408 97 F CB -0.337 38.608 39.000 -0.091 0.000 1.060 97 F HN 0.161 nan 8.300 nan 0.000 0.534 98 H N -0.779 118.399 119.070 0.179 0.000 2.343 98 H HA 0.131 4.687 4.556 0.000 0.000 0.303 98 H C 2.316 177.683 175.328 0.066 0.000 1.068 98 H CA 1.201 57.306 56.048 0.094 0.000 1.359 98 H CB -0.640 29.143 29.762 0.036 0.000 1.402 98 H HN 0.198 nan 8.280 nan 0.000 0.515 99 A N 0.868 123.789 122.820 0.168 0.000 2.119 99 A HA -0.065 4.255 4.320 0.000 0.000 0.217 99 A C 2.420 180.084 177.584 0.133 0.000 1.153 99 A CA 0.620 52.699 52.037 0.070 0.000 0.692 99 A CB -0.534 18.425 19.000 -0.068 0.000 0.799 99 A HN 0.249 nan 8.150 nan 0.000 0.458 100 L N 0.520 121.895 121.223 0.253 0.000 1.976 100 L HA -0.035 4.305 4.340 0.000 0.000 0.209 100 L C -0.710 176.280 176.870 0.201 0.000 1.071 100 L CA 2.397 57.457 54.840 0.365 0.000 0.746 100 L CB -1.248 40.950 42.059 0.231 0.000 0.890 100 L HN 0.134 nan 8.230 nan 0.000 0.432 101 P HA -0.162 nan 4.420 nan 0.000 0.215 101 P C 1.923 179.277 177.300 0.090 0.000 1.153 101 P CA 1.412 64.577 63.100 0.108 0.000 0.853 101 P CB 0.031 31.796 31.700 0.108 0.000 0.788 102 I N -1.347 119.276 120.570 0.088 0.000 2.113 102 I HA -0.221 3.949 4.170 0.000 0.000 0.238 102 I C 2.309 178.464 176.117 0.064 0.000 1.070 102 I CA 1.589 62.925 61.300 0.060 0.000 1.332 102 I CB -1.171 36.853 38.000 0.040 0.000 1.044 102 I HN -0.160 nan 8.210 nan 0.000 0.402 103 L N -0.690 120.583 121.223 0.083 0.000 2.042 103 L HA -0.243 4.097 4.340 0.000 0.000 0.210 103 L C 2.407 179.338 176.870 0.101 0.000 1.076 103 L CA 1.348 56.242 54.840 0.091 0.000 0.749 103 L CB -0.599 41.529 42.059 0.115 0.000 0.893 103 L HN 0.253 nan 8.230 nan 0.000 0.432 104 L N -1.183 120.109 121.223 0.115 0.000 2.109 104 L HA -0.082 4.258 4.340 0.000 0.000 0.207 104 L C 1.897 178.801 176.870 0.058 0.000 1.086 104 L CA 0.582 55.473 54.840 0.086 0.000 0.760 104 L CB -0.309 41.795 42.059 0.075 0.000 0.910 104 L HN 0.235 nan 8.230 nan 0.000 0.437 105 R N 0.000 120.533 120.500 0.055 0.000 2.786 105 R HA 0.000 4.340 4.340 0.000 0.000 0.208 105 R CA 0.000 56.124 56.100 0.040 0.000 0.921 105 R CB 0.000 30.324 30.300 0.039 0.000 0.687 105 R HN 0.000 nan 8.270 nan 0.000 0.535