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 3ko0_1_Q DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGXXXX DATA SEQUENCE XXAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GFPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 C N -0.088 119.217 119.300 0.007 0.000 3.547 3 C HA -0.073 4.384 4.460 -0.005 0.000 0.299 3 C C -0.776 174.220 174.990 0.010 0.000 1.148 3 C CA 0.018 59.040 59.018 0.007 0.000 2.364 3 C CB -2.307 25.437 27.740 0.006 0.000 1.453 3 C HN 0.707 nan 8.230 nan 0.000 0.549 4 P HA -0.139 nan 4.420 nan 0.000 0.218 4 P C 1.548 178.855 177.300 0.013 0.000 1.148 4 P CA 1.201 64.309 63.100 0.013 0.000 0.822 4 P CB 0.166 31.874 31.700 0.012 0.000 0.784 5 L N 0.409 121.636 121.223 0.007 0.000 2.056 5 L HA -0.086 4.251 4.340 -0.005 0.000 0.207 5 L C 2.294 179.172 176.870 0.013 0.000 1.078 5 L CA 1.884 56.728 54.840 0.006 0.000 0.749 5 L CB -1.193 40.864 42.059 -0.003 0.000 0.901 5 L HN -0.135 nan 8.230 nan 0.000 0.433 6 E N -0.768 119.440 120.200 0.013 0.000 2.106 6 E HA -0.213 4.134 4.350 -0.005 0.000 0.192 6 E C 2.138 178.754 176.600 0.026 0.000 0.984 6 E CA 1.020 57.430 56.400 0.018 0.000 0.806 6 E CB -0.024 29.683 29.700 0.013 0.000 0.750 6 E HN 0.429 nan 8.360 nan 0.000 0.458 7 K N 0.269 120.685 120.400 0.025 0.000 2.097 7 K HA -0.095 4.222 4.320 -0.005 0.000 0.206 7 K C 2.126 178.752 176.600 0.044 0.000 1.049 7 K CA 0.964 57.271 56.287 0.033 0.000 0.933 7 K CB -0.058 32.459 32.500 0.029 0.000 0.717 7 K HN 0.044 nan 8.250 nan 0.000 0.442 8 A N 1.145 123.988 122.820 0.038 0.000 1.969 8 A HA -0.114 4.203 4.320 -0.005 0.000 0.218 8 A C 2.046 179.666 177.584 0.061 0.000 1.169 8 A CA 1.130 53.194 52.037 0.044 0.000 0.635 8 A CB -0.457 18.560 19.000 0.028 0.000 0.810 8 A HN 0.159 nan 8.150 nan 0.000 0.445 9 L N -0.654 120.603 121.223 0.057 0.000 2.056 9 L HA -0.172 4.166 4.340 -0.005 0.000 0.207 9 L C 2.431 179.365 176.870 0.106 0.000 1.078 9 L CA 1.610 56.497 54.840 0.079 0.000 0.749 9 L CB -0.481 41.614 42.059 0.060 0.000 0.901 9 L HN 0.428 nan 8.230 nan 0.000 0.433 10 D N -0.094 120.355 120.400 0.082 0.000 2.104 10 D HA -0.174 4.463 4.640 -0.005 0.000 0.194 10 D C 2.147 178.517 176.300 0.116 0.000 0.994 10 D CA 1.329 55.379 54.000 0.083 0.000 0.830 10 D CB -0.001 40.832 40.800 0.054 0.000 0.959 10 D HN 0.006 nan 8.370 nan 0.000 0.452 11 V N 0.348 120.330 119.914 0.113 0.000 2.332 11 V HA -0.286 3.831 4.120 -0.005 0.000 0.248 11 V C 2.696 178.913 176.094 0.205 0.000 1.055 11 V CA 1.932 64.315 62.300 0.138 0.000 1.038 11 V CB -0.493 31.396 31.823 0.110 0.000 0.651 11 V HN 0.311 nan 8.190 nan 0.000 0.450 12 M N -0.865 118.861 119.600 0.211 0.000 2.080 12 M HA -0.185 4.292 4.480 -0.005 0.000 0.260 12 M C 2.054 178.641 176.300 0.478 0.000 1.068 12 M CA 1.844 57.328 55.300 0.307 0.000 1.109 12 M CB -0.367 32.367 32.600 0.223 0.000 1.342 12 M HN 0.243 nan 8.290 nan 0.000 0.405 13 V N -1.436 118.719 119.914 0.402 0.000 2.535 13 V HA -0.130 3.987 4.120 -0.005 0.000 0.246 13 V C 2.164 178.516 176.094 0.431 0.000 1.045 13 V CA 1.616 64.195 62.300 0.465 0.000 1.058 13 V CB -0.353 31.612 31.823 0.236 0.000 0.689 13 V HN 0.386 nan 8.190 nan 0.000 0.461 14 S N 0.082 115.954 115.700 0.286 0.000 2.383 14 S HA -0.184 4.284 4.470 -0.005 0.000 0.227 14 S C 2.073 176.844 174.600 0.285 0.000 1.026 14 S CA 1.884 60.228 58.200 0.240 0.000 0.981 14 S CB -0.369 62.916 63.200 0.141 0.000 0.818 14 S HN 0.647 nan 8.310 nan 0.000 0.472 15 T N 1.794 116.535 114.554 0.311 0.000 2.867 15 T HA -0.012 4.335 4.350 -0.005 0.000 0.268 15 T C 1.380 176.271 174.700 0.319 0.000 1.057 15 T CA 0.892 63.184 62.100 0.320 0.000 1.136 15 T CB -0.397 68.677 68.868 0.343 0.000 0.874 15 T HN 0.440 nan 8.240 nan 0.000 0.466 16 F N 1.794 121.789 119.950 0.074 0.000 2.069 16 F HA -0.209 4.315 4.527 -0.005 0.000 0.298 16 F C 2.225 177.964 175.800 -0.102 0.000 1.113 16 F CA 1.701 59.555 58.000 -0.243 0.000 1.214 16 F CB -0.397 38.352 39.000 -0.418 0.000 0.978 16 F HN 0.260 nan 8.300 nan 0.000 0.474 17 H N 0.152 119.318 119.070 0.159 0.000 2.389 17 H HA -0.097 4.457 4.556 -0.004 0.000 0.299 17 H C 2.059 177.345 175.328 -0.069 0.000 1.081 17 H CA 1.797 57.878 56.048 0.055 0.000 1.345 17 H CB -0.379 29.487 29.762 0.172 0.000 1.393 17 H HN 0.353 nan 8.280 nan 0.000 0.520 18 K N -0.019 120.391 120.400 0.017 0.000 2.442 18 K HA -0.159 4.159 4.320 -0.005 0.000 0.198 18 K C 0.531 176.857 176.600 -0.457 0.000 1.044 18 K CA 1.493 57.657 56.287 -0.205 0.000 0.948 18 K CB 0.015 32.362 32.500 -0.255 0.000 0.762 18 K HN 0.368 nan 8.250 nan 0.000 0.472 19 Y N 0.561 120.776 120.300 -0.141 0.000 2.581 19 Y HA 0.079 4.628 4.550 -0.002 0.000 0.271 19 Y C 2.566 178.295 175.900 -0.285 0.000 1.100 19 Y CA 0.502 58.489 58.100 -0.188 0.000 1.281 19 Y CB 0.624 38.980 38.460 -0.172 0.000 1.237 19 Y HN 0.230 nan 8.280 nan 0.000 0.514 20 S N -0.960 114.531 115.700 -0.349 0.000 2.436 20 S HA -0.014 4.453 4.470 -0.005 0.000 0.228 20 S C 2.155 176.616 174.600 -0.231 0.000 1.014 20 S CA 0.864 58.806 58.200 -0.430 0.000 0.950 20 S CB -0.792 61.889 63.200 -0.864 0.000 0.784 20 S HN 0.369 nan 8.310 nan 0.000 0.504 21 G N 1.397 110.094 108.800 -0.171 0.000 2.679 21 G HA2 0.021 3.978 3.960 -0.005 0.000 0.212 21 G HA3 0.021 3.978 3.960 -0.005 0.000 0.212 21 G C 1.351 176.179 174.900 -0.120 0.000 1.137 21 G CA 0.165 45.184 45.100 -0.136 0.000 0.787 21 G HN 0.504 nan 8.290 nan 0.000 0.534 22 K N 0.165 120.502 120.400 -0.105 0.000 1.985 22 K HA -0.003 4.315 4.320 -0.005 0.000 0.210 22 K C 0.627 177.186 176.600 -0.068 0.000 1.047 22 K CA 1.097 57.338 56.287 -0.077 0.000 0.932 22 K CB 0.003 32.472 32.500 -0.051 0.000 0.716 22 K HN 0.446 nan 8.250 nan 0.000 0.439 23 E N -1.303 118.858 120.200 -0.066 0.000 2.336 23 E HA 0.422 4.769 4.350 -0.005 0.000 0.267 23 E C 0.132 176.696 176.600 -0.061 0.000 0.906 23 E CA -0.631 55.737 56.400 -0.053 0.000 0.781 23 E CB 1.877 31.557 29.700 -0.033 0.000 1.261 23 E HN 0.247 nan 8.360 nan 0.000 0.436 24 G N 2.175 110.945 108.800 -0.050 0.000 2.611 24 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.301 24 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.301 24 G C -0.194 174.666 174.900 -0.067 0.000 1.233 24 G CA 0.459 45.533 45.100 -0.044 0.000 0.993 24 G HN 0.737 nan 8.290 nan 0.000 0.553 25 D N 0.936 121.305 120.400 -0.052 0.000 2.434 25 D HA 0.162 4.799 4.640 -0.005 0.000 0.252 25 D C 1.442 177.651 176.300 -0.152 0.000 1.185 25 D CA 0.320 54.278 54.000 -0.070 0.000 0.886 25 D CB 1.075 41.882 40.800 0.012 0.000 1.148 25 D HN 0.567 nan 8.370 nan 0.000 0.483 26 K N 2.810 123.008 120.400 -0.336 0.000 2.362 26 K HA -0.103 4.214 4.320 -0.005 0.000 0.200 26 K C 0.644 176.986 176.600 -0.430 0.000 1.046 26 K CA 0.978 56.972 56.287 -0.488 0.000 0.952 26 K CB -0.003 32.068 32.500 -0.714 0.000 0.753 26 K HN 0.341 nan 8.250 nan 0.000 0.466 27 F N 0.287 120.290 119.950 0.088 0.000 2.647 27 F HA 0.394 4.918 4.527 -0.005 0.000 0.300 27 F C -0.301 175.648 175.800 0.249 0.000 1.106 27 F CA -0.332 57.781 58.000 0.187 0.000 1.313 27 F CB 0.538 39.660 39.000 0.203 0.000 1.007 27 F HN -0.258 nan 8.300 nan 0.000 0.536 28 K N 0.496 121.004 120.400 0.179 0.000 2.498 28 K HA 0.596 4.913 4.320 -0.005 0.000 0.254 28 K C -1.307 175.266 176.600 -0.045 0.000 0.933 28 K CA -0.575 55.811 56.287 0.165 0.000 0.806 28 K CB 2.407 35.002 32.500 0.159 0.000 1.301 28 K HN -0.062 nan 8.250 nan 0.000 0.432 29 L N 4.084 125.279 121.223 -0.046 0.000 2.264 29 L HA 0.339 4.677 4.340 -0.005 0.000 0.289 29 L C 0.225 177.082 176.870 -0.021 0.000 1.044 29 L CA -0.864 53.912 54.840 -0.107 0.000 0.807 29 L CB 0.697 42.683 42.059 -0.123 0.000 1.192 29 L HN 0.701 nan 8.230 nan 0.000 0.425 30 N N 2.743 121.429 118.700 -0.022 0.000 2.418 30 N HA 0.167 4.905 4.740 -0.005 0.000 0.283 30 N C 0.502 176.022 175.510 0.017 0.000 1.267 30 N CA -0.522 52.529 53.050 0.002 0.000 0.975 30 N CB 0.611 39.099 38.487 0.002 0.000 1.167 30 N HN 0.317 nan 8.380 nan 0.000 0.581 31 K N -0.701 119.720 120.400 0.035 0.000 2.063 31 K HA -0.172 4.146 4.320 -0.005 0.000 0.208 31 K C 1.874 178.544 176.600 0.117 0.000 1.048 31 K CA 1.640 57.978 56.287 0.084 0.000 0.928 31 K CB -0.319 32.236 32.500 0.091 0.000 0.713 31 K HN 0.583 nan 8.250 nan 0.000 0.442 32 S N 1.267 117.005 115.700 0.063 0.000 2.335 32 S HA -0.185 4.283 4.470 -0.005 0.000 0.216 32 S C 1.805 176.427 174.600 0.037 0.000 1.032 32 S CA 1.447 59.673 58.200 0.043 0.000 1.000 32 S CB -0.151 63.062 63.200 0.022 0.000 0.928 32 S HN 0.268 nan 8.310 nan 0.000 0.434 33 E N 0.582 120.797 120.200 0.026 0.000 2.097 33 E HA -0.193 4.154 4.350 -0.005 0.000 0.196 33 E C 2.101 178.692 176.600 -0.014 0.000 1.000 33 E CA 1.483 57.900 56.400 0.027 0.000 0.804 33 E CB -0.371 29.323 29.700 -0.010 0.000 0.740 33 E HN 0.475 nan 8.360 nan 0.000 0.454 34 L N 1.393 122.617 121.223 0.001 0.000 2.131 34 L HA -0.156 4.181 4.340 -0.005 0.000 0.210 34 L C 2.121 179.024 176.870 0.055 0.000 1.092 34 L CA 1.758 56.600 54.840 0.004 0.000 0.759 34 L CB -0.117 41.954 42.059 0.021 0.000 0.903 34 L HN -0.084 nan 8.230 nan 0.000 0.435 35 K N -0.502 119.968 120.400 0.117 0.000 2.062 35 K HA -0.155 4.162 4.320 -0.005 0.000 0.205 35 K C 1.920 178.497 176.600 -0.039 0.000 1.051 35 K CA 1.429 57.773 56.287 0.094 0.000 0.941 35 K CB -0.058 32.420 32.500 -0.037 0.000 0.719 35 K HN 0.475 nan 8.250 nan 0.000 0.440 36 E N 0.832 120.993 120.200 -0.066 0.000 2.070 36 E HA -0.251 4.096 4.350 -0.005 0.000 0.197 36 E C 2.123 178.500 176.600 -0.372 0.000 1.004 36 E CA 1.355 57.690 56.400 -0.109 0.000 0.805 36 E CB -0.152 29.583 29.700 0.059 0.000 0.744 36 E HN 0.320 nan 8.360 nan 0.000 0.451 37 L N 0.693 121.571 121.223 -0.574 0.000 2.044 37 L HA -0.129 4.208 4.340 -0.005 0.000 0.205 37 L C 2.340 179.074 176.870 -0.227 0.000 1.075 37 L CA 0.838 55.224 54.840 -0.757 0.000 0.747 37 L CB -0.039 41.678 42.059 -0.571 0.000 0.903 37 L HN 0.091 nan 8.230 nan 0.000 0.435 38 L N -0.757 120.443 121.223 -0.040 0.000 2.046 38 L HA -0.198 4.139 4.340 -0.005 0.000 0.208 38 L C 2.484 179.409 176.870 0.092 0.000 1.077 38 L CA 1.734 56.644 54.840 0.116 0.000 0.747 38 L CB -1.062 41.135 42.059 0.230 0.000 0.896 38 L HN 0.264 nan 8.230 nan 0.000 0.432 39 T N -0.471 114.100 114.554 0.028 0.000 2.708 39 T HA -0.169 4.178 4.350 -0.005 0.000 0.266 39 T C 2.014 176.727 174.700 0.023 0.000 1.037 39 T CA 1.399 63.509 62.100 0.017 0.000 1.146 39 T CB -0.159 68.697 68.868 -0.021 0.000 0.865 39 T HN 0.313 nan 8.240 nan 0.000 0.435 40 R N 0.406 120.905 120.500 -0.002 0.000 2.210 40 R HA 0.118 4.455 4.340 -0.005 0.000 0.203 40 R C 2.013 178.354 176.300 0.068 0.000 1.010 40 R CA 0.712 56.840 56.100 0.047 0.000 1.008 40 R CB 0.197 30.561 30.300 0.107 0.000 0.923 40 R HN 0.338 nan 8.270 nan 0.000 0.469 41 E N -0.345 119.882 120.200 0.045 0.000 2.453 41 E HA 0.155 4.502 4.350 -0.005 0.000 0.211 41 E C 0.479 177.132 176.600 0.089 0.000 0.897 41 E CA 0.315 56.765 56.400 0.083 0.000 1.063 41 E CB 0.961 30.716 29.700 0.093 0.000 1.080 41 E HN 0.175 nan 8.360 nan 0.000 0.512 42 L N 2.707 123.991 121.223 0.101 0.000 3.059 42 L HA 0.208 4.545 4.340 -0.005 0.000 0.298 42 L C -1.752 175.227 176.870 0.181 0.000 1.304 42 L CA -0.952 53.971 54.840 0.137 0.000 0.855 42 L CB 1.256 43.409 42.059 0.157 0.000 1.266 42 L HN -0.123 nan 8.230 nan 0.000 0.572 43 P HA -0.101 nan 4.420 nan 0.000 0.218 43 P C 1.383 178.747 177.300 0.106 0.000 1.149 43 P CA 1.102 64.264 63.100 0.104 0.000 0.817 43 P CB 0.463 32.204 31.700 0.068 0.000 0.785 44 S N -0.530 115.237 115.700 0.111 0.000 2.382 44 S HA -0.134 4.333 4.470 -0.005 0.000 0.228 44 S C 1.622 176.304 174.600 0.138 0.000 1.027 44 S CA 0.864 59.121 58.200 0.096 0.000 0.991 44 S CB -1.166 62.081 63.200 0.079 0.000 0.823 44 S HN 0.097 nan 8.310 nan 0.000 0.469 45 F N 2.498 122.476 119.950 0.047 0.000 2.134 45 F HA -0.069 4.462 4.527 0.007 0.000 0.299 45 F C 1.373 177.223 175.800 0.083 0.000 1.097 45 F CA 1.116 59.158 58.000 0.071 0.000 1.264 45 F CB -0.067 39.000 39.000 0.111 0.000 1.001 45 F HN 0.217 nan 8.300 nan 0.000 0.479 46 L N -2.556 118.682 121.223 0.024 0.000 2.920 46 L HA 0.554 4.891 4.340 -0.005 0.000 0.257 46 L C 1.089 177.950 176.870 -0.015 0.000 1.150 46 L CA 0.264 55.061 54.840 -0.072 0.000 0.959 46 L CB -0.832 41.256 42.059 0.048 0.000 1.321 46 L HN 0.094 nan 8.230 nan 0.000 0.555 55 F N 1.994 121.935 119.950 -0.016 0.000 2.664 55 F HA 0.326 4.844 4.527 -0.015 0.000 0.303 55 F C 1.586 177.378 175.800 -0.014 0.000 1.092 55 F CA 0.780 58.772 58.000 -0.014 0.000 1.305 55 F CB -0.242 38.753 39.000 -0.008 0.000 1.054 55 F HN 0.289 nan 8.300 nan 0.000 0.565 56 Q N 1.485 121.353 119.800 0.114 0.000 2.084 56 Q HA -0.154 4.184 4.340 -0.005 0.000 0.202 56 Q C 2.261 178.138 176.000 -0.205 0.000 0.978 56 Q CA 2.167 57.920 55.803 -0.082 0.000 0.844 56 Q CB -1.007 27.782 28.738 0.084 0.000 0.898 56 Q HN 0.645 nan 8.270 nan 0.000 0.426 57 K N 1.804 122.125 120.400 -0.132 0.000 2.057 57 K HA -0.081 4.236 4.320 -0.005 0.000 0.207 57 K C 2.087 178.592 176.600 -0.158 0.000 1.049 57 K CA 1.383 57.603 56.287 -0.112 0.000 0.931 57 K CB -1.207 31.256 32.500 -0.062 0.000 0.714 57 K HN 0.314 nan 8.250 nan 0.000 0.440 58 L N -0.650 120.446 121.223 -0.213 0.000 2.083 58 L HA -0.101 4.236 4.340 -0.005 0.000 0.209 58 L C 2.532 179.232 176.870 -0.283 0.000 1.083 58 L CA 2.076 56.789 54.840 -0.212 0.000 0.752 58 L CB -0.251 41.699 42.059 -0.182 0.000 0.899 58 L HN 0.359 nan 8.230 nan 0.000 0.433 59 M N -0.041 119.317 119.600 -0.403 0.000 2.089 59 M HA -0.251 4.227 4.480 -0.005 0.000 0.257 59 M C 2.374 178.565 176.300 -0.182 0.000 1.071 59 M CA 2.405 57.514 55.300 -0.318 0.000 1.096 59 M CB -0.994 31.404 32.600 -0.336 0.000 1.330 59 M HN 0.490 nan 8.290 nan 0.000 0.403 60 S N 0.515 116.129 115.700 -0.144 0.000 2.383 60 S HA -0.123 4.345 4.470 -0.005 0.000 0.227 60 S C 1.551 176.108 174.600 -0.073 0.000 1.026 60 S CA 1.387 59.536 58.200 -0.086 0.000 0.981 60 S CB -0.512 62.649 63.200 -0.065 0.000 0.818 60 S HN 0.567 nan 8.310 nan 0.000 0.472 61 N N 1.458 120.108 118.700 -0.083 0.000 2.364 61 N HA -0.009 4.728 4.740 -0.005 0.000 0.183 61 N C 1.251 176.724 175.510 -0.062 0.000 1.022 61 N CA 0.909 53.923 53.050 -0.059 0.000 0.883 61 N CB -0.320 38.137 38.487 -0.050 0.000 0.965 61 N HN 0.396 nan 8.380 nan 0.000 0.438 62 L N -1.089 120.072 121.223 -0.105 0.000 2.416 62 L HA 0.118 4.455 4.340 -0.005 0.000 0.216 62 L C 0.211 177.051 176.870 -0.051 0.000 1.098 62 L CA 0.132 54.909 54.840 -0.104 0.000 0.840 62 L CB -0.073 41.855 42.059 -0.219 0.000 0.981 62 L HN 0.038 nan 8.230 nan 0.000 0.462 63 D N -0.125 120.246 120.400 -0.048 0.000 2.517 63 D HA 0.017 4.654 4.640 -0.005 0.000 0.220 63 D C 1.327 177.621 176.300 -0.009 0.000 1.158 63 D CA -0.021 53.969 54.000 -0.017 0.000 0.992 63 D CB 0.659 41.447 40.800 -0.021 0.000 1.058 63 D HN 0.063 nan 8.370 nan 0.000 0.516 64 S N 2.334 118.033 115.700 -0.001 0.000 2.481 64 S HA -0.169 4.298 4.470 -0.005 0.000 0.231 64 S C 1.265 175.868 174.600 0.005 0.000 0.996 64 S CA 0.226 58.426 58.200 0.001 0.000 0.942 64 S CB -0.236 62.966 63.200 0.003 0.000 0.768 64 S HN 0.538 nan 8.310 nan 0.000 0.520 65 N N 0.411 119.118 118.700 0.010 0.000 2.234 65 N HA 0.142 4.879 4.740 -0.005 0.000 0.227 65 N C 0.526 176.043 175.510 0.012 0.000 1.151 65 N CA 0.342 53.400 53.050 0.013 0.000 0.865 65 N CB -0.664 37.834 38.487 0.020 0.000 1.066 65 N HN 0.482 nan 8.380 nan 0.000 0.515 66 R N 1.114 121.619 120.500 0.008 0.000 3.158 66 R HA -0.166 4.171 4.340 -0.005 0.000 0.244 66 R C 0.150 176.457 176.300 0.010 0.000 0.900 66 R CA 1.505 57.608 56.100 0.005 0.000 0.618 66 R CB -3.203 27.099 30.300 0.002 0.000 1.061 66 R HN 0.789 nan 8.270 nan 0.000 0.471 67 D N -1.481 118.928 120.400 0.016 0.000 2.462 67 D HA 0.149 4.786 4.640 -0.005 0.000 0.221 67 D C 0.477 176.788 176.300 0.019 0.000 1.173 67 D CA 0.010 54.022 54.000 0.020 0.000 0.831 67 D CB -0.302 40.516 40.800 0.030 0.000 1.001 67 D HN 0.759 nan 8.370 nan 0.000 0.499 68 N N -0.379 118.328 118.700 0.011 0.000 2.863 68 N HA -0.164 4.573 4.740 -0.005 0.000 0.245 68 N C -0.937 174.580 175.510 0.011 0.000 1.001 68 N CA 1.254 54.308 53.050 0.006 0.000 0.901 68 N CB -0.465 38.027 38.487 0.008 0.000 1.124 68 N HN 0.341 nan 8.380 nan 0.000 0.582 69 E N 0.141 120.356 120.200 0.025 0.000 2.266 69 E HA 0.427 4.774 4.350 -0.005 0.000 0.268 69 E C -0.664 175.972 176.600 0.061 0.000 0.879 69 E CA -0.700 55.725 56.400 0.042 0.000 0.762 69 E CB 2.445 32.180 29.700 0.058 0.000 1.199 69 E HN -0.083 nan 8.360 nan 0.000 0.422 70 V N 3.337 123.300 119.914 0.081 0.000 2.364 70 V HA 0.078 4.196 4.120 -0.005 0.000 0.272 70 V C 0.031 176.279 176.094 0.257 0.000 1.036 70 V CA -0.605 61.775 62.300 0.134 0.000 0.880 70 V CB 0.788 32.689 31.823 0.130 0.000 0.991 70 V HN 0.619 nan 8.190 nan 0.000 0.460 71 D N 2.928 123.465 120.400 0.228 0.000 2.432 71 D HA 0.156 4.793 4.640 -0.005 0.000 0.258 71 D C 0.934 177.316 176.300 0.137 0.000 1.146 71 D CA -0.756 53.410 54.000 0.277 0.000 1.015 71 D CB 0.689 41.603 40.800 0.189 0.000 1.107 71 D HN 0.249 nan 8.370 nan 0.000 0.529 72 F N 0.371 120.123 119.950 -0.330 0.000 2.120 72 F HA -0.237 4.288 4.527 -0.004 0.000 0.300 72 F C 2.294 177.981 175.800 -0.188 0.000 1.095 72 F CA 1.958 59.500 58.000 -0.763 0.000 1.249 72 F CB -0.194 38.329 39.000 -0.795 0.000 0.995 72 F HN 0.349 nan 8.300 nan 0.000 0.480 73 Q N 0.118 119.884 119.800 -0.056 0.000 2.167 73 Q HA -0.193 4.144 4.340 -0.005 0.000 0.202 73 Q C 1.788 177.734 176.000 -0.091 0.000 0.970 73 Q CA 1.779 57.536 55.803 -0.076 0.000 0.855 73 Q CB -0.897 27.855 28.738 0.023 0.000 0.911 73 Q HN 0.561 nan 8.270 nan 0.000 0.438 74 E N 0.311 120.497 120.200 -0.024 0.000 2.152 74 E HA -0.142 4.206 4.350 -0.005 0.000 0.192 74 E C 1.755 178.373 176.600 0.031 0.000 0.983 74 E CA 0.847 57.254 56.400 0.011 0.000 0.818 74 E CB -0.216 29.514 29.700 0.049 0.000 0.758 74 E HN 0.394 nan 8.360 nan 0.000 0.467 75 Y N 0.746 120.967 120.300 -0.130 0.000 2.200 75 Y HA -0.244 4.303 4.550 -0.006 0.000 0.290 75 Y C 2.133 177.918 175.900 -0.192 0.000 1.137 75 Y CA 1.066 59.115 58.100 -0.086 0.000 1.163 75 Y CB -0.421 37.990 38.460 -0.081 0.000 0.988 75 Y HN 0.022 nan 8.280 nan 0.000 0.518 76 C N -0.706 118.301 119.300 -0.488 0.000 2.413 76 C HA -0.178 4.279 4.460 -0.005 0.000 0.276 76 C C 2.820 177.630 174.990 -0.299 0.000 1.248 76 C CA 1.238 59.955 59.018 -0.502 0.000 1.742 76 C CB -1.271 26.199 27.740 -0.451 0.000 2.017 76 C HN 0.526 nan 8.230 nan 0.000 0.481 77 V N 0.427 120.235 119.914 -0.177 0.000 2.332 77 V HA -0.246 3.872 4.120 -0.005 0.000 0.248 77 V C 2.097 178.160 176.094 -0.052 0.000 1.055 77 V CA 2.436 64.683 62.300 -0.089 0.000 1.038 77 V CB -0.801 30.999 31.823 -0.037 0.000 0.651 77 V HN 0.565 nan 8.190 nan 0.000 0.450 78 F N 0.229 120.045 119.950 -0.222 0.000 2.134 78 F HA -0.138 4.386 4.527 -0.006 0.000 0.299 78 F C 1.997 177.621 175.800 -0.293 0.000 1.097 78 F CA 1.558 59.420 58.000 -0.230 0.000 1.264 78 F CB -0.347 38.522 39.000 -0.220 0.000 1.001 78 F HN 0.038 nan 8.300 nan 0.000 0.479 79 L N -0.949 119.942 121.223 -0.553 0.000 2.217 79 L HA -0.149 4.188 4.340 -0.005 0.000 0.211 79 L C 2.440 179.070 176.870 -0.400 0.000 1.107 79 L CA 1.052 55.514 54.840 -0.630 0.000 0.783 79 L CB -0.764 40.945 42.059 -0.584 0.000 0.919 79 L HN 0.091 nan 8.230 nan 0.000 0.442 80 S N -1.058 114.473 115.700 -0.282 0.000 2.387 80 S HA -0.141 4.327 4.470 -0.005 0.000 0.226 80 S C 2.146 176.662 174.600 -0.141 0.000 1.026 80 S CA 0.866 58.961 58.200 -0.176 0.000 0.972 80 S CB -0.180 62.945 63.200 -0.125 0.000 0.814 80 S HN 0.456 nan 8.310 nan 0.000 0.477 81 C N 1.656 120.870 119.300 -0.142 0.000 2.413 81 C HA -0.079 4.379 4.460 -0.005 0.000 0.277 81 C C 2.417 177.347 174.990 -0.100 0.000 1.228 81 C CA 0.536 59.506 59.018 -0.080 0.000 1.731 81 C CB -1.393 26.333 27.740 -0.022 0.000 2.042 81 C HN 0.569 nan 8.230 nan 0.000 0.468 82 I N 1.518 121.948 120.570 -0.233 0.000 2.151 82 I HA -0.272 3.895 4.170 -0.005 0.000 0.243 82 I C 2.805 178.851 176.117 -0.118 0.000 1.080 82 I CA 1.833 63.002 61.300 -0.218 0.000 1.339 82 I CB -0.866 36.866 38.000 -0.447 0.000 1.039 82 I HN 0.321 nan 8.210 nan 0.000 0.409 83 A N 0.375 123.111 122.820 -0.141 0.000 1.917 83 A HA -0.293 4.025 4.320 -0.005 0.000 0.219 83 A C 2.291 179.864 177.584 -0.019 0.000 1.182 83 A CA 2.233 54.225 52.037 -0.074 0.000 0.633 83 A CB -0.618 18.326 19.000 -0.094 0.000 0.819 83 A HN 0.403 nan 8.150 nan 0.000 0.448 84 M N -1.357 118.229 119.600 -0.023 0.000 2.254 84 M HA -0.011 4.466 4.480 -0.005 0.000 0.265 84 M C 1.900 178.231 176.300 0.052 0.000 1.066 84 M CA 1.287 56.593 55.300 0.011 0.000 1.123 84 M CB -0.262 32.339 32.600 0.003 0.000 1.388 84 M HN 0.302 nan 8.290 nan 0.000 0.425 85 M N -1.296 118.342 119.600 0.064 0.000 2.132 85 M HA -0.185 4.292 4.480 -0.005 0.000 0.263 85 M C 2.334 178.720 176.300 0.144 0.000 1.065 85 M CA 1.247 56.622 55.300 0.125 0.000 1.122 85 M CB -1.777 30.902 32.600 0.132 0.000 1.365 85 M HN 0.344 nan 8.290 nan 0.000 0.411 86 C N 0.649 120.018 119.300 0.114 0.000 2.429 86 C HA -0.160 4.297 4.460 -0.005 0.000 0.277 86 C C 2.564 177.707 174.990 0.254 0.000 1.262 86 C CA 1.378 60.489 59.018 0.156 0.000 1.733 86 C CB -1.555 26.265 27.740 0.135 0.000 2.010 86 C HN 0.655 nan 8.230 nan 0.000 0.483 87 N N 0.907 119.721 118.700 0.191 0.000 2.289 87 N HA -0.130 4.607 4.740 -0.005 0.000 0.184 87 N C 1.661 177.228 175.510 0.093 0.000 1.016 87 N CA 1.199 54.366 53.050 0.195 0.000 0.872 87 N CB -0.192 38.337 38.487 0.070 0.000 0.973 87 N HN 0.420 nan 8.380 nan 0.000 0.433 88 E N -0.223 119.979 120.200 0.003 0.000 2.153 88 E HA -0.186 4.161 4.350 -0.005 0.000 0.194 88 E C 1.564 177.747 176.600 -0.694 0.000 0.988 88 E CA 0.593 56.877 56.400 -0.194 0.000 0.811 88 E CB -0.479 29.223 29.700 0.002 0.000 0.746 88 E HN 0.553 nan 8.360 nan 0.000 0.466 89 F N 0.647 120.161 119.950 -0.726 0.000 2.102 89 F HA -0.184 4.340 4.527 -0.005 0.000 0.298 89 F C 2.019 177.449 175.800 -0.616 0.000 1.105 89 F CA 1.222 58.680 58.000 -0.903 0.000 1.239 89 F CB -0.445 38.257 39.000 -0.497 0.000 0.991 89 F HN -0.122 nan 8.300 nan 0.000 0.474 90 F N 1.177 120.929 119.950 -0.331 0.000 2.171 90 F HA -0.141 4.383 4.527 -0.004 0.000 0.300 90 F C 2.315 177.904 175.800 -0.352 0.000 1.090 90 F CA 1.739 59.544 58.000 -0.325 0.000 1.293 90 F CB -0.683 38.267 39.000 -0.083 0.000 1.013 90 F HN 0.025 nan 8.300 nan 0.000 0.486 91 E N -0.287 119.821 120.200 -0.153 0.000 2.516 91 E HA 0.022 4.369 4.350 -0.005 0.000 0.199 91 E C 1.725 178.176 176.600 -0.249 0.000 1.069 91 E CA 0.499 56.803 56.400 -0.160 0.000 0.876 91 E CB -0.357 29.282 29.700 -0.101 0.000 0.843 91 E HN 0.501 nan 8.360 nan 0.000 0.530 92 G N 1.261 109.788 108.800 -0.454 0.000 2.143 92 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.248 92 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.248 92 G C 0.148 174.967 174.900 -0.135 0.000 0.991 92 G CA -0.043 44.836 45.100 -0.368 0.000 0.689 92 G HN 0.294 nan 8.290 nan 0.000 0.522 93 F N -2.015 117.896 119.950 -0.064 0.000 2.563 93 F HA -0.168 4.357 4.527 -0.002 0.000 0.351 93 F C 0.027 175.816 175.800 -0.017 0.000 1.086 93 F CA 0.454 58.442 58.000 -0.020 0.000 1.174 93 F CB -1.662 37.335 39.000 -0.005 0.000 1.590 93 F HN 0.324 nan 8.300 nan 0.000 0.808 94 P HA 0.146 nan 4.420 nan 0.000 0.218 94 P C 0.189 177.536 177.300 0.078 0.000 1.151 94 P CA 1.084 64.226 63.100 0.069 0.000 0.850 94 P CB 0.836 32.551 31.700 0.026 0.000 0.801 95 D N 0.000 120.452 120.400 0.087 0.000 6.856 95 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 95 D CA 0.000 54.051 54.000 0.085 0.000 0.868 95 D CB 0.000 40.832 40.800 0.053 0.000 0.688 95 D HN 0.000 nan 8.370 nan 0.000 0.683