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 2co5_1_A DATA FIRST_RESID 5 DATA SEQUENCE KYMRINYYII LKVLVINGSR LEKKRLRSEI LKRFDIDISD GVLYPLIDSL DATA SEQUENCE IDDKILREEE APDGKVLFLT EKGMKEFEEL HEFFKKIVCH HH 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.248 176.600 -0.586 0.000 0.988 5 K CA 0.000 56.072 56.287 -0.358 0.000 0.838 5 K CB 0.000 32.419 32.500 -0.136 0.000 1.064 6 Y N 0.667 120.983 120.300 0.027 0.000 2.633 6 Y HA 0.475 5.025 4.550 0.000 0.000 0.339 6 Y C 0.284 176.218 175.900 0.056 0.000 1.045 6 Y CA -1.194 56.933 58.100 0.045 0.000 1.098 6 Y CB 1.465 39.961 38.460 0.060 0.000 1.296 6 Y HN 0.335 nan 8.280 nan 0.000 0.494 7 M N 2.214 121.950 119.600 0.227 0.000 2.260 7 M HA 0.028 4.508 4.480 0.000 0.000 0.348 7 M C 1.658 178.081 176.300 0.205 0.000 1.342 7 M CA 0.469 55.867 55.300 0.164 0.000 1.040 7 M CB 0.518 33.195 32.600 0.128 0.000 1.810 7 M HN 0.750 nan 8.290 nan 0.000 0.453 8 R N 2.557 123.179 120.500 0.202 0.000 2.120 8 R HA -0.173 4.168 4.340 0.000 0.000 0.234 8 R C 1.688 178.198 176.300 0.350 0.000 1.123 8 R CA 1.594 57.866 56.100 0.287 0.000 0.975 8 R CB -0.220 30.251 30.300 0.285 0.000 0.866 8 R HN 0.743 nan 8.270 nan 0.000 0.446 9 I N 2.314 123.035 120.570 0.252 0.000 2.315 9 I HA -0.293 3.877 4.170 0.000 0.000 0.251 9 I C 1.438 177.705 176.117 0.250 0.000 1.125 9 I CA 1.411 62.850 61.300 0.230 0.000 1.392 9 I CB -0.482 37.563 38.000 0.075 0.000 1.065 9 I HN 0.234 nan 8.210 nan 0.000 0.424 10 N N -0.453 118.377 118.700 0.217 0.000 2.120 10 N HA -0.280 4.460 4.740 0.000 0.000 0.188 10 N C 2.008 177.650 175.510 0.219 0.000 1.024 10 N CA 1.858 55.012 53.050 0.174 0.000 0.852 10 N CB -0.614 37.952 38.487 0.131 0.000 1.003 10 N HN 0.589 nan 8.380 nan 0.000 0.424 11 Y N 0.650 121.040 120.300 0.151 0.000 2.128 11 Y HA -0.350 4.200 4.550 0.000 0.000 0.284 11 Y C 2.632 178.644 175.900 0.186 0.000 1.154 11 Y CA 1.551 59.739 58.100 0.147 0.000 1.149 11 Y CB -0.468 38.088 38.460 0.161 0.000 0.976 11 Y HN 0.035 nan 8.280 nan 0.000 0.505 12 Y N 0.665 120.972 120.300 0.012 0.000 2.181 12 Y HA -0.268 4.282 4.550 0.000 0.000 0.288 12 Y C 2.097 178.020 175.900 0.039 0.000 1.146 12 Y CA 1.989 60.090 58.100 0.002 0.000 1.164 12 Y CB -0.529 38.090 38.460 0.266 0.000 0.982 12 Y HN 0.182 nan 8.280 nan 0.000 0.515 13 I N -0.340 120.256 120.570 0.044 0.000 2.226 13 I HA -0.321 3.849 4.170 0.000 0.000 0.245 13 I C 2.294 178.363 176.117 -0.079 0.000 1.100 13 I CA 1.419 62.680 61.300 -0.066 0.000 1.374 13 I CB -0.374 37.635 38.000 0.014 0.000 1.057 13 I HN 0.249 nan 8.210 nan 0.000 0.413 14 I N 0.104 120.646 120.570 -0.047 0.000 2.127 14 I HA -0.321 3.849 4.170 0.000 0.000 0.241 14 I C 2.375 178.399 176.117 -0.156 0.000 1.075 14 I CA 1.425 62.690 61.300 -0.059 0.000 1.334 14 I CB -0.267 37.731 38.000 -0.002 0.000 1.040 14 I HN 0.172 nan 8.210 nan 0.000 0.405 15 L N 0.641 121.721 121.223 -0.239 0.000 2.046 15 L HA -0.215 4.125 4.340 0.000 0.000 0.208 15 L C 2.405 178.900 176.870 -0.625 0.000 1.077 15 L CA 1.749 56.374 54.840 -0.359 0.000 0.747 15 L CB -0.991 40.881 42.059 -0.312 0.000 0.896 15 L HN 0.156 nan 8.230 nan 0.000 0.432 16 K N -0.484 119.538 120.400 -0.629 0.000 2.026 16 K HA -0.118 4.203 4.320 0.000 0.000 0.208 16 K C 1.973 178.390 176.600 -0.305 0.000 1.048 16 K CA 1.356 57.266 56.287 -0.629 0.000 0.929 16 K CB -0.332 31.923 32.500 -0.408 0.000 0.713 16 K HN 0.084 nan 8.250 nan 0.000 0.439 17 V N 1.067 120.909 119.914 -0.120 0.000 2.407 17 V HA -0.215 3.905 4.120 0.000 0.000 0.248 17 V C 2.258 178.254 176.094 -0.162 0.000 1.055 17 V CA 1.633 63.897 62.300 -0.061 0.000 1.049 17 V CB -0.388 31.438 31.823 0.005 0.000 0.662 17 V HN 0.294 nan 8.190 nan 0.000 0.455 18 L N -0.735 120.357 121.223 -0.218 0.000 2.027 18 L HA -0.132 4.208 4.340 0.000 0.000 0.206 18 L C 2.450 179.167 176.870 -0.256 0.000 1.074 18 L CA 1.152 55.856 54.840 -0.225 0.000 0.745 18 L CB -0.454 41.477 42.059 -0.214 0.000 0.898 18 L HN 0.169 nan 8.230 nan 0.000 0.433 19 V N 0.117 119.801 119.914 -0.383 0.000 2.295 19 V HA -0.322 3.798 4.120 0.000 0.000 0.246 19 V C 2.295 178.246 176.094 -0.238 0.000 1.049 19 V CA 1.960 64.033 62.300 -0.379 0.000 1.024 19 V CB -0.391 31.010 31.823 -0.703 0.000 0.648 19 V HN 0.327 nan 8.190 nan 0.000 0.447 20 I N 0.548 120.987 120.570 -0.218 0.000 2.315 20 I HA -0.242 3.928 4.170 0.000 0.000 0.251 20 I C 1.565 177.608 176.117 -0.124 0.000 1.125 20 I CA 1.437 62.655 61.300 -0.137 0.000 1.392 20 I CB -0.355 37.572 38.000 -0.121 0.000 1.065 20 I HN 0.384 nan 8.210 nan 0.000 0.424 21 N N 1.072 119.687 118.700 -0.141 0.000 2.327 21 N HA 0.101 4.841 4.740 0.000 0.000 0.231 21 N C 0.908 176.348 175.510 -0.118 0.000 1.130 21 N CA 0.768 53.742 53.050 -0.126 0.000 0.845 21 N CB 0.720 39.124 38.487 -0.139 0.000 1.073 21 N HN 0.433 nan 8.380 nan 0.000 0.496 22 G N 0.848 109.586 108.800 -0.104 0.000 2.221 22 G HA2 -0.328 3.632 3.960 0.000 0.000 0.265 22 G HA3 -0.328 3.632 3.960 0.000 0.000 0.265 22 G C 0.493 175.350 174.900 -0.072 0.000 1.041 22 G CA 0.468 45.524 45.100 -0.073 0.000 0.807 22 G HN 0.211 nan 8.290 nan 0.000 0.502 23 S N -2.470 113.163 115.700 -0.111 0.000 3.380 23 S HA -0.254 4.216 4.470 0.000 0.000 0.300 23 S C 0.617 175.132 174.600 -0.141 0.000 1.255 23 S CA 2.144 60.285 58.200 -0.097 0.000 0.963 23 S CB -0.706 62.483 63.200 -0.019 0.000 1.106 23 S HN 1.471 nan 8.310 nan 0.000 0.629 24 R N -0.055 120.297 120.500 -0.248 0.000 2.673 24 R HA 0.775 5.115 4.340 0.000 0.000 0.281 24 R C -1.833 174.237 176.300 -0.383 0.000 0.991 24 R CA -0.831 54.953 56.100 -0.527 0.000 0.896 24 R CB 1.218 31.178 30.300 -0.566 0.000 1.201 24 R HN 0.158 nan 8.270 nan 0.000 0.457 25 L N 1.750 122.721 121.223 -0.421 0.000 2.643 25 L HA 0.299 4.639 4.340 0.000 0.000 0.256 25 L C -1.282 175.445 176.870 -0.237 0.000 0.931 25 L CA -0.263 54.419 54.840 -0.263 0.000 0.895 25 L CB 2.348 44.289 42.059 -0.197 0.000 1.430 25 L HN 0.728 nan 8.230 nan 0.000 0.419 26 E N 3.311 123.413 120.200 -0.163 0.000 2.415 26 E HA 0.017 4.368 4.350 0.000 0.000 0.263 26 E C 0.355 176.893 176.600 -0.103 0.000 0.995 26 E CA 0.117 56.448 56.400 -0.115 0.000 0.915 26 E CB 1.048 30.705 29.700 -0.072 0.000 0.951 26 E HN 0.486 nan 8.360 nan 0.000 0.449 27 K N 3.366 123.704 120.400 -0.103 0.000 2.074 27 K HA -0.240 4.080 4.320 0.000 0.000 0.209 27 K C 1.309 177.872 176.600 -0.061 0.000 1.048 27 K CA 1.548 57.757 56.287 -0.130 0.000 0.926 27 K CB 0.130 32.530 32.500 -0.167 0.000 0.713 27 K HN 0.282 nan 8.250 nan 0.000 0.444 28 K N -0.144 120.258 120.400 0.003 0.000 2.283 28 K HA -0.088 4.232 4.320 0.000 0.000 0.202 28 K C 1.819 178.439 176.600 0.033 0.000 1.048 28 K CA 0.991 57.316 56.287 0.062 0.000 0.948 28 K CB 0.078 32.609 32.500 0.052 0.000 0.742 28 K HN 0.135 nan 8.250 nan 0.000 0.458 29 R N 0.172 120.667 120.500 -0.009 0.000 2.317 29 R HA 0.041 4.381 4.340 0.000 0.000 0.208 29 R C 1.779 178.064 176.300 -0.025 0.000 0.914 29 R CA -0.089 55.998 56.100 -0.021 0.000 1.060 29 R CB 0.041 30.315 30.300 -0.043 0.000 1.015 29 R HN 0.049 nan 8.270 nan 0.000 0.498 30 L N 1.378 122.587 121.223 -0.024 0.000 2.017 30 L HA -0.151 4.190 4.340 0.000 0.000 0.208 30 L C 2.395 179.268 176.870 0.006 0.000 1.073 30 L CA 1.813 56.636 54.840 -0.028 0.000 0.745 30 L CB -0.374 41.656 42.059 -0.047 0.000 0.894 30 L HN 0.018 nan 8.230 nan 0.000 0.432 31 R N -1.164 119.357 120.500 0.035 0.000 2.083 31 R HA -0.155 4.185 4.340 0.000 0.000 0.237 31 R C 2.266 178.581 176.300 0.025 0.000 1.137 31 R CA 1.813 57.940 56.100 0.044 0.000 0.951 31 R CB -0.277 30.059 30.300 0.060 0.000 0.851 31 R HN 0.416 nan 8.270 nan 0.000 0.434 32 S N 0.666 116.373 115.700 0.012 0.000 2.368 32 S HA -0.120 4.351 4.470 0.000 0.000 0.225 32 S C 1.641 176.229 174.600 -0.020 0.000 1.030 32 S CA 1.109 59.307 58.200 -0.003 0.000 0.999 32 S CB -0.174 63.020 63.200 -0.010 0.000 0.844 32 S HN 0.357 nan 8.310 nan 0.000 0.459 33 E N 1.047 121.228 120.200 -0.031 0.000 2.051 33 E HA -0.076 4.274 4.350 0.000 0.000 0.192 33 E C 2.048 178.612 176.600 -0.061 0.000 0.991 33 E CA 0.815 57.178 56.400 -0.063 0.000 0.799 33 E CB -0.388 29.268 29.700 -0.073 0.000 0.748 33 E HN 0.511 nan 8.360 nan 0.000 0.449 34 I N 0.892 121.467 120.570 0.008 0.000 2.208 34 I HA -0.278 3.892 4.170 0.000 0.000 0.245 34 I C 2.608 178.779 176.117 0.091 0.000 1.097 34 I CA 0.816 62.178 61.300 0.104 0.000 1.363 34 I CB -0.184 37.894 38.000 0.131 0.000 1.051 34 I HN 0.082 nan 8.210 nan 0.000 0.413 35 L N 0.665 121.913 121.223 0.042 0.000 2.056 35 L HA -0.231 4.109 4.340 0.000 0.000 0.207 35 L C 2.674 179.540 176.870 -0.007 0.000 1.078 35 L CA 1.463 56.323 54.840 0.034 0.000 0.749 35 L CB -0.308 41.764 42.059 0.022 0.000 0.901 35 L HN 0.223 nan 8.230 nan 0.000 0.433 36 K N -0.441 119.930 120.400 -0.048 0.000 2.002 36 K HA -0.192 4.128 4.320 0.000 0.000 0.209 36 K C 2.251 178.759 176.600 -0.152 0.000 1.048 36 K CA 1.189 57.426 56.287 -0.083 0.000 0.930 36 K CB 0.037 32.484 32.500 -0.089 0.000 0.714 36 K HN 0.147 nan 8.250 nan 0.000 0.438 37 R N -0.605 119.725 120.500 -0.284 0.000 2.090 37 R HA -0.046 4.294 4.340 0.000 0.000 0.228 37 R C 1.522 177.423 176.300 -0.665 0.000 1.110 37 R CA 1.159 56.902 56.100 -0.595 0.000 0.973 37 R CB -0.109 29.587 30.300 -1.007 0.000 0.869 37 R HN 0.289 nan 8.270 nan 0.000 0.440 38 F N -0.462 119.494 119.950 0.009 0.000 2.798 38 F HA 0.200 4.727 4.527 0.000 0.000 0.328 38 F C 0.086 175.897 175.800 0.018 0.000 1.098 38 F CA -1.273 56.739 58.000 0.021 0.000 1.172 38 F CB 0.083 39.103 39.000 0.033 0.000 1.072 38 F HN -0.063 nan 8.300 nan 0.000 0.555 39 D N 1.845 122.322 120.400 0.129 0.000 2.708 39 D HA -0.239 4.401 4.640 0.000 0.000 0.236 39 D C -0.452 175.911 176.300 0.106 0.000 1.146 39 D CA 0.636 54.690 54.000 0.090 0.000 0.662 39 D CB -1.047 39.794 40.800 0.069 0.000 1.059 39 D HN 0.311 nan 8.370 nan 0.000 0.428 40 I N 0.488 121.139 120.570 0.136 0.000 2.406 40 I HA 0.236 4.406 4.170 0.000 0.000 0.290 40 I C 0.093 176.260 176.117 0.084 0.000 0.999 40 I CA -0.960 60.406 61.300 0.110 0.000 1.124 40 I CB 1.679 39.756 38.000 0.129 0.000 1.289 40 I HN -0.097 nan 8.210 nan 0.000 0.441 41 D N 8.271 128.707 120.400 0.060 0.000 2.396 41 D HA 0.435 5.075 4.640 0.000 0.000 0.225 41 D C -0.741 175.586 176.300 0.045 0.000 1.121 41 D CA -0.070 53.958 54.000 0.046 0.000 0.853 41 D CB 0.659 41.480 40.800 0.035 0.000 1.043 41 D HN 0.292 nan 8.370 nan 0.000 0.500 42 I N 2.166 122.763 120.570 0.045 0.000 2.433 42 I HA 0.163 4.333 4.170 0.000 0.000 0.292 42 I C 0.629 176.765 176.117 0.031 0.000 1.001 42 I CA -0.989 60.334 61.300 0.038 0.000 1.119 42 I CB 1.920 39.944 38.000 0.040 0.000 1.289 42 I HN 0.233 nan 8.210 nan 0.000 0.438 43 S N 3.321 119.035 115.700 0.023 0.000 2.572 43 S HA 0.015 4.485 4.470 0.000 0.000 0.279 43 S C 0.990 175.599 174.600 0.015 0.000 1.341 43 S CA -0.314 57.895 58.200 0.014 0.000 1.043 43 S CB 0.584 63.793 63.200 0.015 0.000 0.887 43 S HN 0.580 nan 8.310 nan 0.000 0.516 44 D N 3.783 124.182 120.400 -0.001 0.000 2.182 44 D HA -0.058 4.582 4.640 0.000 0.000 0.201 44 D C 1.961 178.251 176.300 -0.017 0.000 0.986 44 D CA 1.380 55.370 54.000 -0.017 0.000 0.847 44 D CB -0.710 39.957 40.800 -0.221 0.000 0.942 44 D HN 0.780 nan 8.370 nan 0.000 0.467 45 G N 0.497 109.284 108.800 -0.022 0.000 2.462 45 G HA2 -0.176 3.785 3.960 0.000 0.000 0.220 45 G HA3 -0.176 3.785 3.960 0.000 0.000 0.220 45 G C 1.792 176.700 174.900 0.013 0.000 1.121 45 G CA 0.607 45.716 45.100 0.015 0.000 0.758 45 G HN 0.253 nan 8.290 nan 0.000 0.559 46 V N 0.012 119.886 119.914 -0.066 0.000 2.436 46 V HA 0.071 4.191 4.120 0.000 0.000 0.240 46 V C 2.644 178.526 176.094 -0.353 0.000 1.040 46 V CA 0.577 62.670 62.300 -0.345 0.000 1.052 46 V CB -0.329 31.360 31.823 -0.224 0.000 0.707 46 V HN 0.194 nan 8.190 nan 0.000 0.469 47 L N -0.687 120.479 121.223 -0.095 0.000 1.990 47 L HA -0.201 4.139 4.340 0.000 0.000 0.213 47 L C 2.366 179.252 176.870 0.027 0.000 1.072 47 L CA 2.224 57.058 54.840 -0.010 0.000 0.755 47 L CB -1.175 40.953 42.059 0.115 0.000 0.889 47 L HN 0.312 nan 8.230 nan 0.000 0.432 48 Y N -0.513 119.736 120.300 -0.085 0.000 2.133 48 Y HA -0.115 4.435 4.550 0.000 0.000 0.287 48 Y C -0.147 175.739 175.900 -0.024 0.000 1.134 48 Y CA 1.175 59.251 58.100 -0.040 0.000 1.133 48 Y CB -2.121 36.329 38.460 -0.018 0.000 0.987 48 Y HN 0.253 nan 8.280 nan 0.000 0.502 49 P HA -0.163 nan 4.420 nan 0.000 0.218 49 P C 1.795 179.148 177.300 0.090 0.000 1.149 49 P CA 1.110 64.287 63.100 0.128 0.000 0.817 49 P CB -0.022 31.809 31.700 0.219 0.000 0.785 50 L N -0.592 120.611 121.223 -0.034 0.000 2.017 50 L HA -0.114 4.226 4.340 0.000 0.000 0.208 50 L C 2.217 179.096 176.870 0.014 0.000 1.073 50 L CA 1.621 56.448 54.840 -0.020 0.000 0.745 50 L CB -1.330 40.623 42.059 -0.177 0.000 0.894 50 L HN -0.137 nan 8.230 nan 0.000 0.432 51 I N -0.258 120.296 120.570 -0.027 0.000 2.151 51 I HA -0.362 3.808 4.170 0.000 0.000 0.243 51 I C 2.087 178.197 176.117 -0.012 0.000 1.080 51 I CA 1.690 62.965 61.300 -0.041 0.000 1.339 51 I CB -0.501 37.413 38.000 -0.142 0.000 1.039 51 I HN 0.282 nan 8.210 nan 0.000 0.409 52 D N -0.061 120.339 120.400 0.001 0.000 2.149 52 D HA -0.192 4.448 4.640 0.000 0.000 0.198 52 D C 2.324 178.643 176.300 0.033 0.000 0.990 52 D CA 1.440 55.453 54.000 0.022 0.000 0.839 52 D CB -0.211 40.615 40.800 0.045 0.000 0.948 52 D HN 0.159 nan 8.370 nan 0.000 0.460 53 S N -0.691 115.036 115.700 0.046 0.000 2.368 53 S HA -0.029 4.441 4.470 0.000 0.000 0.224 53 S C 1.997 176.611 174.600 0.024 0.000 1.029 53 S CA 0.516 58.741 58.200 0.042 0.000 0.988 53 S CB -0.168 63.071 63.200 0.065 0.000 0.838 53 S HN 0.190 nan 8.310 nan 0.000 0.462 54 L N 0.802 122.045 121.223 0.033 0.000 2.201 54 L HA -0.008 4.332 4.340 0.000 0.000 0.212 54 L C 2.201 179.096 176.870 0.043 0.000 1.105 54 L CA 0.819 55.688 54.840 0.048 0.000 0.775 54 L CB -0.471 41.646 42.059 0.097 0.000 0.913 54 L HN 0.353 nan 8.230 nan 0.000 0.440 55 I N 0.052 120.641 120.570 0.031 0.000 2.252 55 I HA -0.293 3.877 4.170 0.000 0.000 0.245 55 I C 2.174 178.305 176.117 0.023 0.000 1.102 55 I CA 1.460 62.776 61.300 0.027 0.000 1.385 55 I CB -0.251 37.760 38.000 0.019 0.000 1.064 55 I HN 0.251 nan 8.210 nan 0.000 0.414 56 D N 0.926 121.338 120.400 0.020 0.000 2.178 56 D HA -0.202 4.438 4.640 0.000 0.000 0.201 56 D C 1.504 177.811 176.300 0.013 0.000 0.980 56 D CA 1.170 55.179 54.000 0.015 0.000 0.842 56 D CB -0.025 40.784 40.800 0.014 0.000 0.948 56 D HN 0.190 nan 8.370 nan 0.000 0.472 57 D N 0.031 120.439 120.400 0.014 0.000 2.363 57 D HA -0.013 4.627 4.640 0.000 0.000 0.226 57 D C 0.617 176.932 176.300 0.026 0.000 1.020 57 D CA 0.267 54.275 54.000 0.013 0.000 0.892 57 D CB 0.112 40.913 40.800 0.002 0.000 0.900 57 D HN 0.278 nan 8.370 nan 0.000 0.531 58 K N -0.711 119.707 120.400 0.030 0.000 3.209 58 K HA -0.216 4.104 4.320 0.000 0.000 0.289 58 K C 0.959 177.589 176.600 0.050 0.000 1.191 58 K CA 0.223 56.530 56.287 0.033 0.000 0.851 58 K CB -1.642 30.873 32.500 0.025 0.000 1.242 58 K HN 0.294 nan 8.250 nan 0.000 0.480 59 I N 0.222 120.832 120.570 0.066 0.000 2.400 59 I HA -0.052 4.118 4.170 0.000 0.000 0.248 59 I C 1.169 177.337 176.117 0.085 0.000 1.109 59 I CA 0.823 62.181 61.300 0.097 0.000 1.425 59 I CB 0.169 38.263 38.000 0.156 0.000 1.094 59 I HN 0.087 nan 8.210 nan 0.000 0.425 60 L N 0.452 121.719 121.223 0.072 0.000 2.303 60 L HA 0.522 4.863 4.340 0.000 0.000 0.266 60 L C -0.316 176.593 176.870 0.065 0.000 1.011 60 L CA -0.839 54.041 54.840 0.066 0.000 0.818 60 L CB 1.766 43.850 42.059 0.043 0.000 1.326 60 L HN 0.105 nan 8.230 nan 0.000 0.435 61 R N -0.159 120.398 120.500 0.094 0.000 2.854 61 R HA 0.619 4.959 4.340 0.000 0.000 0.271 61 R C -1.171 175.202 176.300 0.122 0.000 0.994 61 R CA -0.917 55.234 56.100 0.084 0.000 0.945 61 R CB 2.176 32.509 30.300 0.056 0.000 1.194 61 R HN 0.512 nan 8.270 nan 0.000 0.476 62 E N 1.481 121.732 120.200 0.085 0.000 2.331 62 E HA 0.132 4.482 4.350 0.000 0.000 0.243 62 E C -1.041 175.609 176.600 0.084 0.000 0.925 62 E CA -0.372 56.076 56.400 0.079 0.000 0.760 62 E CB 1.260 30.976 29.700 0.027 0.000 1.254 62 E HN 0.500 nan 8.360 nan 0.000 0.419 63 E N 2.681 122.969 120.200 0.147 0.000 2.313 63 E HA 0.083 4.433 4.350 0.000 0.000 0.276 63 E C -0.248 176.401 176.600 0.081 0.000 1.031 63 E CA -0.283 56.182 56.400 0.110 0.000 0.857 63 E CB 1.103 30.904 29.700 0.169 0.000 1.040 63 E HN 0.414 nan 8.360 nan 0.000 0.408 64 E N 0.916 121.145 120.200 0.050 0.000 2.366 64 E HA 0.467 4.817 4.350 0.000 0.000 0.266 64 E C -0.754 175.871 176.600 0.042 0.000 1.051 64 E CA -0.141 56.282 56.400 0.038 0.000 0.884 64 E CB 1.654 31.370 29.700 0.027 0.000 1.006 64 E HN 0.573 nan 8.360 nan 0.000 0.417 65 A N 3.459 126.300 122.820 0.035 0.000 2.581 65 A HA 0.464 4.784 4.320 0.000 0.000 0.294 65 A C -2.839 174.758 177.584 0.023 0.000 1.035 65 A CA -1.162 50.894 52.037 0.032 0.000 0.684 65 A CB 1.216 20.242 19.000 0.044 0.000 1.282 65 A HN 0.306 nan 8.150 nan 0.000 0.417 66 P HA 0.314 nan 4.420 nan 0.000 0.280 66 P C -0.724 176.583 177.300 0.012 0.000 1.244 66 P CA -0.053 63.056 63.100 0.014 0.000 0.784 66 P CB 0.608 32.315 31.700 0.012 0.000 0.913 67 D N 2.244 122.648 120.400 0.007 0.000 2.706 67 D HA 0.328 4.968 4.640 0.000 0.000 0.236 67 D C 0.606 176.911 176.300 0.009 0.000 1.231 67 D CA -0.299 53.706 54.000 0.007 0.000 0.828 67 D CB 0.016 40.818 40.800 0.003 0.000 1.015 67 D HN 0.505 nan 8.370 nan 0.000 0.484 68 G N 0.207 109.013 108.800 0.011 0.000 2.352 68 G HA2 0.011 3.971 3.960 0.000 0.000 0.302 68 G HA3 0.011 3.971 3.960 0.000 0.000 0.302 68 G C -1.292 173.615 174.900 0.012 0.000 1.370 68 G CA -1.203 43.905 45.100 0.014 0.000 0.918 68 G HN 0.010 nan 8.290 nan 0.000 0.610 69 K N -0.441 119.965 120.400 0.011 0.000 2.489 69 K HA 0.396 4.716 4.320 0.000 0.000 0.278 69 K C 0.077 176.666 176.600 -0.018 0.000 1.000 69 K CA 0.031 56.321 56.287 0.005 0.000 1.012 69 K CB 0.963 33.460 32.500 -0.005 0.000 0.903 69 K HN 0.353 nan 8.250 nan 0.000 0.485 70 V N 4.656 124.573 119.914 0.005 0.000 2.459 70 V HA 0.253 4.373 4.120 0.000 0.000 0.295 70 V C -0.451 175.609 176.094 -0.056 0.000 1.029 70 V CA -1.082 61.184 62.300 -0.056 0.000 0.874 70 V CB 1.352 33.168 31.823 -0.011 0.000 0.985 70 V HN 0.472 nan 8.190 nan 0.000 0.438 71 L N 4.639 125.743 121.223 -0.198 0.000 2.325 71 L HA 0.618 4.958 4.340 0.000 0.000 0.279 71 L C -0.613 176.060 176.870 -0.328 0.000 1.054 71 L CA -0.019 54.731 54.840 -0.150 0.000 0.804 71 L CB 0.808 42.775 42.059 -0.153 0.000 1.200 71 L HN 0.463 nan 8.230 nan 0.000 0.436 72 F N 2.716 122.639 119.950 -0.046 0.000 2.557 72 F HA 0.409 4.936 4.527 0.000 0.000 0.316 72 F C -0.342 175.435 175.800 -0.038 0.000 1.141 72 F CA -0.797 57.178 58.000 -0.042 0.000 0.922 72 F CB 1.785 40.767 39.000 -0.031 0.000 1.194 72 F HN 0.133 nan 8.300 nan 0.000 0.443 73 L N 4.152 125.444 121.223 0.115 0.000 2.361 73 L HA 0.380 4.721 4.340 0.000 0.000 0.278 73 L C 0.669 177.594 176.870 0.092 0.000 1.113 73 L CA 0.106 54.982 54.840 0.060 0.000 0.849 73 L CB 0.443 42.491 42.059 -0.018 0.000 1.155 73 L HN 0.782 nan 8.230 nan 0.000 0.452 74 T N 0.505 115.104 114.554 0.075 0.000 2.732 74 T HA 0.186 4.536 4.350 0.000 0.000 0.287 74 T C 0.979 175.710 174.700 0.051 0.000 0.993 74 T CA -0.281 61.854 62.100 0.058 0.000 0.966 74 T CB 0.457 69.354 68.868 0.049 0.000 1.047 74 T HN 0.687 nan 8.240 nan 0.000 0.527 75 E N 0.022 120.245 120.200 0.039 0.000 2.051 75 E HA -0.158 4.192 4.350 0.000 0.000 0.192 75 E C 2.199 178.828 176.600 0.049 0.000 0.991 75 E CA 1.073 57.496 56.400 0.040 0.000 0.799 75 E CB -0.132 29.585 29.700 0.028 0.000 0.748 75 E HN 0.706 nan 8.360 nan 0.000 0.449 76 K N 0.548 120.976 120.400 0.047 0.000 2.044 76 K HA -0.174 4.146 4.320 0.000 0.000 0.210 76 K C 2.220 178.867 176.600 0.079 0.000 1.049 76 K CA 1.649 57.969 56.287 0.056 0.000 0.927 76 K CB -0.381 32.148 32.500 0.049 0.000 0.713 76 K HN 0.153 nan 8.250 nan 0.000 0.443 77 G N 1.285 110.134 108.800 0.082 0.000 2.476 77 G HA2 -0.327 3.634 3.960 0.000 0.000 0.218 77 G HA3 -0.327 3.634 3.960 0.000 0.000 0.218 77 G C 1.406 176.371 174.900 0.107 0.000 1.164 77 G CA 1.248 46.408 45.100 0.100 0.000 0.768 77 G HN 0.356 nan 8.290 nan 0.000 0.560 78 M N 0.584 120.238 119.600 0.089 0.000 2.159 78 M HA 0.081 4.561 4.480 0.000 0.000 0.263 78 M C 2.282 178.674 176.300 0.152 0.000 1.063 78 M CA 1.790 57.158 55.300 0.114 0.000 1.110 78 M CB -0.296 32.350 32.600 0.077 0.000 1.374 78 M HN 0.242 nan 8.290 nan 0.000 0.411 79 K N -0.688 119.776 120.400 0.106 0.000 2.097 79 K HA -0.216 4.104 4.320 0.000 0.000 0.205 79 K C 1.975 178.625 176.600 0.084 0.000 1.050 79 K CA 1.771 58.109 56.287 0.085 0.000 0.938 79 K CB -0.119 32.417 32.500 0.060 0.000 0.718 79 K HN 0.384 nan 8.250 nan 0.000 0.442 80 E N -0.206 120.058 120.200 0.106 0.000 2.106 80 E HA -0.163 4.187 4.350 0.000 0.000 0.192 80 E C 1.632 178.287 176.600 0.092 0.000 0.984 80 E CA 1.015 57.481 56.400 0.111 0.000 0.806 80 E CB -0.197 29.610 29.700 0.179 0.000 0.750 80 E HN 0.332 nan 8.360 nan 0.000 0.458 81 F N 1.499 121.436 119.950 -0.021 0.000 2.113 81 F HA -0.150 4.377 4.527 0.000 0.000 0.297 81 F C 1.958 177.784 175.800 0.044 0.000 1.103 81 F CA 1.433 59.400 58.000 -0.056 0.000 1.248 81 F CB -0.104 38.826 39.000 -0.117 0.000 0.999 81 F HN -0.037 nan 8.300 nan 0.000 0.475 82 E N 0.796 120.960 120.200 -0.059 0.000 2.058 82 E HA -0.246 4.104 4.350 0.000 0.000 0.194 82 E C 2.138 178.667 176.600 -0.117 0.000 0.997 82 E CA 1.846 58.187 56.400 -0.099 0.000 0.801 82 E CB -0.606 29.132 29.700 0.063 0.000 0.746 82 E HN 0.631 nan 8.360 nan 0.000 0.450 83 E N 0.318 120.475 120.200 -0.072 0.000 2.058 83 E HA -0.190 4.160 4.350 0.000 0.000 0.194 83 E C 2.121 178.649 176.600 -0.120 0.000 0.997 83 E CA 0.786 57.145 56.400 -0.069 0.000 0.801 83 E CB -0.137 29.534 29.700 -0.050 0.000 0.746 83 E HN 0.027 nan 8.360 nan 0.000 0.450 84 L N 0.480 121.592 121.223 -0.184 0.000 2.056 84 L HA -0.154 4.187 4.340 0.000 0.000 0.207 84 L C 2.282 178.921 176.870 -0.386 0.000 1.078 84 L CA 1.912 56.561 54.840 -0.318 0.000 0.749 84 L CB -0.625 41.272 42.059 -0.271 0.000 0.901 84 L HN 0.161 nan 8.230 nan 0.000 0.433 85 H N -0.293 118.527 119.070 -0.417 0.000 2.290 85 H HA -0.135 4.421 4.556 0.000 0.000 0.298 85 H C 2.034 177.272 175.328 -0.150 0.000 1.087 85 H CA 2.102 57.971 56.048 -0.298 0.000 1.291 85 H CB 0.115 29.481 29.762 -0.660 0.000 1.369 85 H HN 0.325 nan 8.280 nan 0.000 0.492 86 E N -0.259 119.795 120.200 -0.243 0.000 2.085 86 E HA -0.187 4.163 4.350 0.000 0.000 0.194 86 E C 2.219 178.753 176.600 -0.110 0.000 0.994 86 E CA 1.017 57.300 56.400 -0.194 0.000 0.801 86 E CB -0.692 28.966 29.700 -0.069 0.000 0.743 86 E HN 0.505 nan 8.360 nan 0.000 0.453 87 F N 1.099 120.913 119.950 -0.226 0.000 2.075 87 F HA -0.220 4.308 4.527 0.000 0.000 0.297 87 F C 2.094 177.857 175.800 -0.062 0.000 1.113 87 F CA 1.263 59.163 58.000 -0.167 0.000 1.218 87 F CB -0.342 38.516 39.000 -0.235 0.000 0.984 87 F HN -0.127 nan 8.300 nan 0.000 0.472 88 F N 1.131 120.908 119.950 -0.289 0.000 2.171 88 F HA -0.117 4.410 4.527 0.000 0.000 0.300 88 F C 2.514 178.091 175.800 -0.371 0.000 1.090 88 F CA 1.474 59.220 58.000 -0.423 0.000 1.293 88 F CB -1.477 37.277 39.000 -0.410 0.000 1.013 88 F HN 0.037 nan 8.300 nan 0.000 0.486 89 K N 1.013 121.320 120.400 -0.156 0.000 2.057 89 K HA -0.246 4.074 4.320 0.000 0.000 0.207 89 K C 2.060 178.595 176.600 -0.109 0.000 1.049 89 K CA 1.828 58.010 56.287 -0.176 0.000 0.931 89 K CB -0.012 32.286 32.500 -0.336 0.000 0.714 89 K HN 0.233 nan 8.250 nan 0.000 0.440 90 K N 0.398 120.728 120.400 -0.116 0.000 2.155 90 K HA -0.069 4.251 4.320 0.000 0.000 0.203 90 K C 1.736 178.325 176.600 -0.018 0.000 1.052 90 K CA 1.519 57.784 56.287 -0.036 0.000 0.948 90 K CB -0.318 32.162 32.500 -0.033 0.000 0.728 90 K HN 0.184 nan 8.250 nan 0.000 0.448 91 I N 0.503 120.951 120.570 -0.204 0.000 2.193 91 I HA -0.181 3.990 4.170 0.000 0.000 0.240 91 I C 1.995 177.933 176.117 -0.298 0.000 1.084 91 I CA 0.874 61.971 61.300 -0.338 0.000 1.365 91 I CB -0.063 37.676 38.000 -0.435 0.000 1.064 91 I HN -0.018 nan 8.210 nan 0.000 0.410 92 V N -0.225 119.553 119.914 -0.226 0.000 2.575 92 V HA -0.045 4.075 4.120 0.000 0.000 0.242 92 V C 0.768 176.758 176.094 -0.172 0.000 1.045 92 V CA 0.516 62.689 62.300 -0.212 0.000 1.065 92 V CB -0.009 31.680 31.823 -0.223 0.000 0.717 92 V HN 0.406 nan 8.190 nan 0.000 0.467 93 C N 2.074 121.282 119.300 -0.154 0.000 2.303 93 C HA 0.428 4.888 4.460 0.000 0.000 0.341 93 C C 0.655 175.543 174.990 -0.169 0.000 1.244 93 C CA -0.790 58.042 59.018 -0.310 0.000 1.765 93 C CB -1.495 26.157 27.740 -0.146 0.000 2.379 93 C HN 0.775 nan 8.230 nan 0.000 0.530 94 H N 0.460 119.584 119.070 0.090 0.000 2.692 94 H HA -0.230 4.326 4.556 0.001 0.000 0.316 94 H C 1.021 176.434 175.328 0.142 0.000 1.176 94 H CA 1.185 57.290 56.048 0.095 0.000 1.142 94 H CB -1.618 28.172 29.762 0.046 0.000 1.475 94 H HN 0.976 nan 8.280 nan 0.000 0.423 95 H N 1.593 120.783 119.070 0.201 0.000 2.269 95 H HA -0.078 4.479 4.556 0.000 0.000 0.299 95 H C 1.338 176.826 175.328 0.266 0.000 1.058 95 H CA 2.304 58.459 56.048 0.179 0.000 1.246 95 H CB 0.319 30.071 29.762 -0.018 0.000 1.376 95 H HN 0.655 nan 8.280 nan 0.000 0.503 96 H N 0.000 118.904 119.070 -0.276 0.000 2.539 96 H HA 0.000 4.556 4.556 0.000 0.000 0.296 96 H CA 0.000 55.798 56.048 -0.416 0.000 1.023 96 H CB 0.000 29.737 29.762 -0.042 0.000 1.292 96 H HN 0.000 nan 8.280 nan 0.000 0.496