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_H DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN 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 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 C N 1.499 120.805 119.300 0.011 0.000 2.264 3 C HA 0.539 4.998 4.460 -0.000 0.000 0.324 3 C C -1.254 173.743 174.990 0.012 0.000 1.267 3 C CA -0.652 58.372 59.018 0.009 0.000 1.618 3 C CB 0.662 28.407 27.740 0.008 0.000 2.278 3 C HN 0.628 nan 8.230 nan 0.000 0.499 4 P HA -0.161 nan 4.420 nan 0.000 0.216 4 P C 1.678 178.986 177.300 0.013 0.000 1.153 4 P CA 0.970 64.078 63.100 0.013 0.000 0.858 4 P CB 0.124 31.831 31.700 0.011 0.000 0.789 5 L N 0.073 121.301 121.223 0.008 0.000 2.056 5 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 5 L C 2.044 178.924 176.870 0.016 0.000 1.078 5 L CA 1.908 56.752 54.840 0.008 0.000 0.749 5 L CB -1.235 40.824 42.059 -0.000 0.000 0.901 5 L HN -0.038 nan 8.230 nan 0.000 0.433 6 E N -0.712 119.497 120.200 0.016 0.000 2.106 6 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 6 E C 2.066 178.683 176.600 0.029 0.000 0.984 6 E CA 1.006 57.419 56.400 0.021 0.000 0.806 6 E CB -0.091 29.619 29.700 0.016 0.000 0.750 6 E HN 0.509 nan 8.360 nan 0.000 0.458 7 K N 0.854 121.270 120.400 0.027 0.000 2.063 7 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 7 K C 2.212 178.839 176.600 0.044 0.000 1.048 7 K CA 1.237 57.544 56.287 0.034 0.000 0.928 7 K CB -0.153 32.364 32.500 0.030 0.000 0.713 7 K HN 0.048 nan 8.250 nan 0.000 0.442 8 A N 1.375 124.219 122.820 0.039 0.000 1.898 8 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 8 A C 2.147 179.768 177.584 0.062 0.000 1.181 8 A CA 1.120 53.183 52.037 0.044 0.000 0.620 8 A CB -0.601 18.416 19.000 0.027 0.000 0.819 8 A HN 0.138 nan 8.150 nan 0.000 0.442 9 L N -0.333 120.926 121.223 0.059 0.000 2.042 9 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 9 L C 2.421 179.359 176.870 0.112 0.000 1.076 9 L CA 1.717 56.608 54.840 0.084 0.000 0.749 9 L CB -0.582 41.517 42.059 0.066 0.000 0.893 9 L HN 0.447 nan 8.230 nan 0.000 0.432 10 D N -0.213 120.239 120.400 0.088 0.000 2.149 10 D HA -0.163 4.476 4.640 -0.000 0.000 0.198 10 D C 2.051 178.423 176.300 0.120 0.000 0.990 10 D CA 1.229 55.282 54.000 0.089 0.000 0.839 10 D CB 0.117 40.953 40.800 0.060 0.000 0.948 10 D HN 0.065 nan 8.370 nan 0.000 0.460 11 V N 0.142 120.127 119.914 0.119 0.000 2.323 11 V HA -0.202 3.918 4.120 -0.000 0.000 0.244 11 V C 2.647 178.865 176.094 0.207 0.000 1.041 11 V CA 1.627 64.012 62.300 0.141 0.000 1.025 11 V CB -0.481 31.407 31.823 0.108 0.000 0.656 11 V HN 0.245 nan 8.190 nan 0.000 0.451 12 M N -0.302 119.423 119.600 0.209 0.000 2.088 12 M HA -0.222 4.258 4.480 -0.000 0.000 0.256 12 M C 2.154 178.738 176.300 0.474 0.000 1.071 12 M CA 2.059 57.541 55.300 0.304 0.000 1.097 12 M CB -0.635 32.089 32.600 0.207 0.000 1.315 12 M HN 0.240 nan 8.290 nan 0.000 0.406 13 V N -0.947 119.206 119.914 0.399 0.000 2.323 13 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 13 V C 2.250 178.588 176.094 0.406 0.000 1.041 13 V CA 2.059 64.630 62.300 0.451 0.000 1.025 13 V CB -0.769 31.207 31.823 0.255 0.000 0.656 13 V HN 0.421 nan 8.190 nan 0.000 0.451 14 S N -0.156 115.713 115.700 0.281 0.000 2.402 14 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 14 S C 2.056 176.801 174.600 0.242 0.000 1.021 14 S CA 1.736 60.077 58.200 0.234 0.000 0.974 14 S CB -0.378 62.906 63.200 0.140 0.000 0.800 14 S HN 0.678 nan 8.310 nan 0.000 0.484 15 T N 1.942 116.659 114.554 0.270 0.000 2.737 15 T HA -0.044 4.306 4.350 -0.000 0.000 0.265 15 T C 1.384 176.226 174.700 0.238 0.000 1.038 15 T CA 1.083 63.352 62.100 0.283 0.000 1.144 15 T CB -0.504 68.563 68.868 0.331 0.000 0.866 15 T HN 0.392 nan 8.240 nan 0.000 0.434 16 F N 1.907 121.833 119.950 -0.040 0.000 2.045 16 F HA -0.292 4.234 4.527 -0.000 0.000 0.297 16 F C 2.235 177.923 175.800 -0.188 0.000 1.114 16 F CA 1.972 59.759 58.000 -0.356 0.000 1.207 16 F CB -0.463 38.192 39.000 -0.575 0.000 0.964 16 F HN 0.311 nan 8.300 nan 0.000 0.486 17 H N -0.877 118.306 119.070 0.188 0.000 2.546 17 H HA -0.023 4.533 4.556 -0.000 0.000 0.277 17 H C 2.088 177.374 175.328 -0.069 0.000 1.004 17 H CA 0.985 57.080 56.048 0.077 0.000 1.231 17 H CB -0.180 29.680 29.762 0.163 0.000 1.382 17 H HN 0.271 nan 8.280 nan 0.000 0.580 18 K N 0.117 120.505 120.400 -0.020 0.000 2.057 18 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 18 K C 0.720 177.044 176.600 -0.459 0.000 1.049 18 K CA 1.532 57.661 56.287 -0.264 0.000 0.931 18 K CB 0.078 32.356 32.500 -0.369 0.000 0.714 18 K HN 0.352 nan 8.250 nan 0.000 0.440 19 Y N -0.660 119.545 120.300 -0.158 0.000 2.524 19 Y HA 0.020 4.570 4.550 -0.000 0.000 0.270 19 Y C 2.475 178.223 175.900 -0.253 0.000 1.094 19 Y CA 0.603 58.593 58.100 -0.182 0.000 1.276 19 Y CB 0.252 38.611 38.460 -0.168 0.000 1.130 19 Y HN 0.136 nan 8.280 nan 0.000 0.536 20 S N -0.741 114.788 115.700 -0.285 0.000 2.481 20 S HA -0.027 4.442 4.470 -0.000 0.000 0.231 20 S C 2.050 176.531 174.600 -0.198 0.000 0.996 20 S CA 0.944 58.942 58.200 -0.335 0.000 0.942 20 S CB -0.644 62.171 63.200 -0.642 0.000 0.768 20 S HN 0.382 nan 8.310 nan 0.000 0.520 21 G N 1.140 109.844 108.800 -0.160 0.000 2.880 21 G HA2 0.110 4.070 3.960 -0.000 0.000 0.209 21 G HA3 0.110 4.070 3.960 -0.000 0.000 0.209 21 G C 1.359 176.182 174.900 -0.129 0.000 1.157 21 G CA -0.115 44.896 45.100 -0.149 0.000 0.779 21 G HN 0.485 nan 8.290 nan 0.000 0.539 22 K N 0.415 120.749 120.400 -0.109 0.000 1.963 22 K HA -0.012 4.308 4.320 -0.000 0.000 0.216 22 K C 0.285 176.842 176.600 -0.071 0.000 1.045 22 K CA 0.980 57.220 56.287 -0.079 0.000 0.954 22 K CB -0.051 32.421 32.500 -0.047 0.000 0.732 22 K HN 0.340 nan 8.250 nan 0.000 0.442 23 E N -0.911 119.249 120.200 -0.065 0.000 2.212 23 E HA 0.387 4.737 4.350 -0.000 0.000 0.268 23 E C 0.099 176.661 176.600 -0.063 0.000 0.902 23 E CA -0.322 56.044 56.400 -0.055 0.000 0.779 23 E CB 1.904 31.581 29.700 -0.038 0.000 1.172 23 E HN 0.389 nan 8.360 nan 0.000 0.409 24 G N 3.192 111.959 108.800 -0.056 0.000 2.583 24 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.292 24 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.292 24 G C -0.197 174.661 174.900 -0.070 0.000 1.203 24 G CA 0.074 45.145 45.100 -0.048 0.000 0.987 24 G HN 0.731 nan 8.290 nan 0.000 0.554 25 D N 1.492 121.863 120.400 -0.047 0.000 2.570 25 D HA 0.064 4.704 4.640 -0.000 0.000 0.243 25 D C 1.587 177.799 176.300 -0.147 0.000 1.171 25 D CA 0.197 54.166 54.000 -0.051 0.000 0.879 25 D CB 0.552 41.366 40.800 0.023 0.000 1.143 25 D HN 0.353 nan 8.370 nan 0.000 0.511 26 K N 3.504 123.696 120.400 -0.346 0.000 2.432 26 K HA -0.055 4.265 4.320 -0.000 0.000 0.196 26 K C 0.736 176.979 176.600 -0.594 0.000 1.038 26 K CA 0.513 56.443 56.287 -0.595 0.000 0.986 26 K CB 0.108 32.054 32.500 -0.922 0.000 0.782 26 K HN 0.453 nan 8.250 nan 0.000 0.485 27 F N 0.447 120.476 119.950 0.130 0.000 2.729 27 F HA 0.291 4.818 4.527 -0.000 0.000 0.315 27 F C 0.206 176.180 175.800 0.289 0.000 1.102 27 F CA -0.468 57.675 58.000 0.237 0.000 1.204 27 F CB 0.506 39.642 39.000 0.227 0.000 1.052 27 F HN -0.298 nan 8.300 nan 0.000 0.551 28 K N 0.692 121.243 120.400 0.252 0.000 2.443 28 K HA 0.689 5.009 4.320 -0.000 0.000 0.251 28 K C -1.142 175.467 176.600 0.015 0.000 0.972 28 K CA -0.908 55.518 56.287 0.231 0.000 0.833 28 K CB 2.916 35.529 32.500 0.189 0.000 1.317 28 K HN -0.105 nan 8.250 nan 0.000 0.441 29 L N 2.720 123.941 121.223 -0.003 0.000 2.289 29 L HA 0.281 4.621 4.340 -0.000 0.000 0.285 29 L C 0.236 177.101 176.870 -0.007 0.000 1.049 29 L CA -0.798 53.992 54.840 -0.084 0.000 0.804 29 L CB 0.730 42.717 42.059 -0.120 0.000 1.195 29 L HN 0.703 nan 8.230 nan 0.000 0.428 30 N N 1.892 120.583 118.700 -0.016 0.000 2.476 30 N HA 0.146 4.885 4.740 -0.000 0.000 0.287 30 N C 0.632 176.145 175.510 0.006 0.000 1.262 30 N CA -0.776 52.275 53.050 0.001 0.000 0.980 30 N CB 0.539 39.024 38.487 -0.004 0.000 1.163 30 N HN 0.377 nan 8.380 nan 0.000 0.592 31 K N -0.125 120.282 120.400 0.011 0.000 2.020 31 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 31 K C 1.941 178.546 176.600 0.008 0.000 1.050 31 K CA 1.873 58.174 56.287 0.023 0.000 0.929 31 K CB -0.915 31.591 32.500 0.010 0.000 0.714 31 K HN 0.532 nan 8.250 nan 0.000 0.443 32 S N 0.034 115.724 115.700 -0.018 0.000 2.368 32 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 32 S C 1.786 176.382 174.600 -0.007 0.000 1.044 32 S CA 1.998 60.181 58.200 -0.028 0.000 1.062 32 S CB -0.356 62.828 63.200 -0.027 0.000 0.931 32 S HN 0.519 nan 8.310 nan 0.000 0.440 33 E N 0.074 120.273 120.200 -0.003 0.000 2.076 33 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 33 E C 2.107 178.689 176.600 -0.029 0.000 0.979 33 E CA 0.925 57.328 56.400 0.005 0.000 0.807 33 E CB -0.288 29.403 29.700 -0.015 0.000 0.761 33 E HN 0.403 nan 8.360 nan 0.000 0.454 34 L N 1.939 123.155 121.223 -0.013 0.000 2.013 34 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 34 L C 2.450 179.351 176.870 0.052 0.000 1.073 34 L CA 2.820 57.662 54.840 0.003 0.000 0.753 34 L CB -0.693 41.385 42.059 0.032 0.000 0.890 34 L HN 0.028 nan 8.230 nan 0.000 0.432 35 K N -0.564 119.924 120.400 0.145 0.000 2.063 35 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 35 K C 2.025 178.698 176.600 0.120 0.000 1.048 35 K CA 1.955 58.426 56.287 0.306 0.000 0.928 35 K CB -1.048 31.502 32.500 0.084 0.000 0.713 35 K HN 0.688 nan 8.250 nan 0.000 0.442 36 E N -0.300 119.894 120.200 -0.010 0.000 2.072 36 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 36 E C 2.181 178.541 176.600 -0.400 0.000 0.985 36 E CA 1.056 57.398 56.400 -0.096 0.000 0.801 36 E CB -0.140 29.569 29.700 0.015 0.000 0.750 36 E HN 0.478 nan 8.360 nan 0.000 0.452 37 L N 0.658 121.527 121.223 -0.590 0.000 1.989 37 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 37 L C 2.159 178.875 176.870 -0.257 0.000 1.071 37 L CA 1.049 55.449 54.840 -0.733 0.000 0.749 37 L CB -0.069 41.762 42.059 -0.381 0.000 0.890 37 L HN 0.134 nan 8.230 nan 0.000 0.431 38 L N -0.809 120.373 121.223 -0.069 0.000 2.141 38 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 38 L C 2.475 179.378 176.870 0.055 0.000 1.094 38 L CA 1.838 56.708 54.840 0.050 0.000 0.763 38 L CB -1.348 40.752 42.059 0.069 0.000 0.908 38 L HN 0.269 nan 8.230 nan 0.000 0.437 39 T N -1.548 113.033 114.554 0.045 0.000 2.851 39 T HA -0.108 4.242 4.350 -0.000 0.000 0.262 39 T C 2.166 176.888 174.700 0.036 0.000 1.043 39 T CA 0.958 63.098 62.100 0.066 0.000 1.140 39 T CB 0.083 69.010 68.868 0.098 0.000 0.872 39 T HN 0.085 nan 8.240 nan 0.000 0.446 40 R N 0.867 121.363 120.500 -0.007 0.000 2.062 40 R HA 0.061 4.400 4.340 -0.000 0.000 0.229 40 R C 2.293 178.621 176.300 0.047 0.000 1.128 40 R CA 1.053 57.173 56.100 0.033 0.000 0.960 40 R CB 0.081 30.431 30.300 0.084 0.000 0.855 40 R HN 0.268 nan 8.270 nan 0.000 0.432 41 E N -0.747 119.463 120.200 0.016 0.000 2.447 41 E HA 0.126 4.476 4.350 -0.000 0.000 0.204 41 E C 0.199 176.838 176.600 0.064 0.000 0.977 41 E CA 0.359 56.795 56.400 0.061 0.000 0.950 41 E CB 0.867 30.619 29.700 0.086 0.000 0.975 41 E HN 0.254 nan 8.360 nan 0.000 0.496 42 L N 2.357 123.622 121.223 0.071 0.000 3.059 42 L HA 0.205 4.545 4.340 -0.000 0.000 0.298 42 L C -1.731 175.215 176.870 0.128 0.000 1.304 42 L CA -0.936 53.964 54.840 0.099 0.000 0.855 42 L CB 1.105 43.236 42.059 0.120 0.000 1.266 42 L HN -0.133 nan 8.230 nan 0.000 0.572 43 P HA -0.079 nan 4.420 nan 0.000 0.222 43 P C 1.387 178.722 177.300 0.058 0.000 1.147 43 P CA 0.996 64.135 63.100 0.067 0.000 0.790 43 P CB 0.467 32.196 31.700 0.047 0.000 0.780 44 S N -0.860 114.880 115.700 0.066 0.000 2.399 44 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 44 S C 1.548 176.195 174.600 0.077 0.000 1.022 44 S CA 0.837 59.067 58.200 0.051 0.000 0.983 44 S CB -0.964 62.259 63.200 0.039 0.000 0.803 44 S HN 0.144 nan 8.310 nan 0.000 0.480 45 F N 1.667 121.606 119.950 -0.019 0.000 2.149 45 F HA 0.171 4.698 4.527 -0.000 0.000 0.294 45 F C 1.797 177.584 175.800 -0.021 0.000 1.095 45 F CA 0.917 58.911 58.000 -0.011 0.000 1.276 45 F CB -0.263 38.749 39.000 0.021 0.000 1.023 45 F HN 0.065 nan 8.300 nan 0.000 0.480 46 L N -0.248 120.972 121.223 -0.005 0.000 2.056 46 L HA 0.076 4.416 4.340 -0.000 0.000 0.207 46 L C 1.704 178.477 176.870 -0.161 0.000 1.078 46 L CA 1.040 55.793 54.840 -0.145 0.000 0.749 46 L CB -1.120 40.918 42.059 -0.036 0.000 0.901 46 L HN 0.525 nan 8.230 nan 0.000 0.433 47 G N -0.132 108.618 108.800 -0.084 0.000 2.498 47 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.245 47 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.245 47 G C -0.484 174.405 174.900 -0.019 0.000 1.204 47 G CA -0.327 44.739 45.100 -0.057 0.000 0.933 47 G HN 0.082 nan 8.290 nan 0.000 0.574 48 K N 1.332 121.725 120.400 -0.011 0.000 2.324 48 K HA 0.694 5.014 4.320 -0.000 0.000 0.253 48 K C 0.047 176.663 176.600 0.025 0.000 0.932 48 K CA -0.723 55.572 56.287 0.015 0.000 0.799 48 K CB 1.292 33.800 32.500 0.012 0.000 1.154 48 K HN 0.975 nan 8.250 nan 0.000 0.425 49 R N 0.227 120.762 120.500 0.059 0.000 2.730 49 R HA -0.107 4.233 4.340 -0.000 0.000 0.290 49 R C -0.745 175.610 176.300 0.092 0.000 0.964 49 R CA 0.857 57.003 56.100 0.077 0.000 0.782 49 R CB -2.348 27.978 30.300 0.043 0.000 2.060 49 R HN 0.621 nan 8.270 nan 0.000 0.503 50 T N 0.665 115.331 114.554 0.186 0.000 2.829 50 T HA 0.404 4.754 4.350 -0.000 0.000 0.282 50 T C 0.156 175.043 174.700 0.311 0.000 0.990 50 T CA -1.115 61.089 62.100 0.173 0.000 1.028 50 T CB 1.392 70.257 68.868 -0.006 0.000 0.951 50 T HN 0.327 nan 8.240 nan 0.000 0.460 51 D N 1.554 122.065 120.400 0.186 0.000 2.378 51 D HA 0.134 4.774 4.640 -0.000 0.000 0.238 51 D C 0.974 177.430 176.300 0.260 0.000 1.180 51 D CA -0.430 53.664 54.000 0.158 0.000 0.895 51 D CB 0.648 41.496 40.800 0.081 0.000 1.192 51 D HN 0.405 nan 8.370 nan 0.000 0.438 52 E N 0.111 120.382 120.200 0.119 0.000 2.268 52 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 52 E C 1.837 178.508 176.600 0.118 0.000 0.995 52 E CA 0.857 57.311 56.400 0.091 0.000 0.836 52 E CB -0.264 29.428 29.700 -0.013 0.000 0.763 52 E HN 0.533 nan 8.360 nan 0.000 0.491 53 A N -0.284 122.588 122.820 0.087 0.000 2.167 53 A HA 0.202 4.522 4.320 -0.000 0.000 0.214 53 A C 2.001 179.621 177.584 0.059 0.000 1.151 53 A CA 1.287 53.360 52.037 0.060 0.000 0.735 53 A CB -0.062 18.959 19.000 0.035 0.000 0.802 53 A HN 0.229 nan 8.150 nan 0.000 0.467 54 A N -2.129 120.743 122.820 0.086 0.000 2.167 54 A HA 0.434 4.754 4.320 -0.000 0.000 0.208 54 A C 1.567 179.150 177.584 -0.002 0.000 1.198 54 A CA 0.081 52.132 52.037 0.024 0.000 0.863 54 A CB -0.300 18.689 19.000 -0.018 0.000 0.904 54 A HN 0.324 nan 8.150 nan 0.000 0.484 55 F N 0.315 120.253 119.950 -0.020 0.000 2.113 55 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 55 F C 2.585 178.371 175.800 -0.024 0.000 1.103 55 F CA 2.015 60.003 58.000 -0.021 0.000 1.248 55 F CB -0.123 38.865 39.000 -0.020 0.000 0.999 55 F HN 0.284 nan 8.300 nan 0.000 0.475 56 Q N 1.057 120.961 119.800 0.175 0.000 2.119 56 Q HA -0.213 4.126 4.340 -0.000 0.000 0.201 56 Q C 1.988 178.011 176.000 0.039 0.000 0.972 56 Q CA 1.660 57.514 55.803 0.086 0.000 0.847 56 Q CB -0.276 28.500 28.738 0.064 0.000 0.903 56 Q HN 0.162 nan 8.270 nan 0.000 0.433 57 K N -0.717 119.699 120.400 0.026 0.000 2.147 57 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 57 K C 1.496 178.086 176.600 -0.017 0.000 1.049 57 K CA 1.004 57.293 56.287 0.002 0.000 0.936 57 K CB -0.304 32.194 32.500 -0.003 0.000 0.722 57 K HN 0.265 nan 8.250 nan 0.000 0.446 58 L N 0.105 121.306 121.223 -0.038 0.000 2.127 58 L HA 0.066 4.405 4.340 -0.000 0.000 0.203 58 L C 2.267 179.085 176.870 -0.088 0.000 1.080 58 L CA 1.269 56.061 54.840 -0.079 0.000 0.768 58 L CB -0.580 41.401 42.059 -0.131 0.000 0.924 58 L HN 0.251 nan 8.230 nan 0.000 0.444 59 M N -0.453 119.121 119.600 -0.043 0.000 2.082 59 M HA -0.243 4.237 4.480 -0.000 0.000 0.258 59 M C 2.636 178.925 176.300 -0.019 0.000 1.069 59 M CA 2.257 57.543 55.300 -0.023 0.000 1.102 59 M CB -0.949 31.662 32.600 0.018 0.000 1.336 59 M HN 0.524 nan 8.290 nan 0.000 0.404 60 S N 0.156 115.852 115.700 -0.008 0.000 2.359 60 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 60 S C 1.770 176.365 174.600 -0.009 0.000 1.035 60 S CA 1.594 59.793 58.200 -0.003 0.000 1.018 60 S CB -0.724 62.478 63.200 0.003 0.000 0.876 60 S HN 0.503 nan 8.310 nan 0.000 0.448 61 N N 0.892 119.580 118.700 -0.020 0.000 2.120 61 N HA -0.006 4.734 4.740 -0.000 0.000 0.188 61 N C 1.328 176.820 175.510 -0.031 0.000 1.024 61 N CA 1.354 54.393 53.050 -0.019 0.000 0.852 61 N CB -0.293 38.184 38.487 -0.017 0.000 1.003 61 N HN 0.324 nan 8.380 nan 0.000 0.424 62 L N 0.552 121.735 121.223 -0.068 0.000 2.558 62 L HA 0.055 4.395 4.340 -0.000 0.000 0.225 62 L C 0.306 177.166 176.870 -0.018 0.000 1.128 62 L CA 0.826 55.621 54.840 -0.076 0.000 0.868 62 L CB -0.177 41.768 42.059 -0.190 0.000 1.006 62 L HN -0.085 nan 8.230 nan 0.000 0.454 63 D N -1.380 119.016 120.400 -0.005 0.000 2.772 63 D HA 0.090 4.730 4.640 -0.000 0.000 0.273 63 D C 1.103 177.414 176.300 0.018 0.000 1.233 63 D CA 0.079 54.089 54.000 0.016 0.000 0.984 63 D CB 0.369 41.180 40.800 0.018 0.000 1.000 63 D HN 0.103 nan 8.370 nan 0.000 0.514 64 S N 0.917 116.628 115.700 0.019 0.000 2.660 64 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 64 S C 1.263 175.875 174.600 0.020 0.000 0.966 64 S CA -0.019 58.191 58.200 0.017 0.000 0.940 64 S CB -0.203 63.006 63.200 0.014 0.000 0.773 64 S HN 0.503 nan 8.310 nan 0.000 0.535 65 N N 1.015 119.731 118.700 0.026 0.000 2.239 65 N HA 0.068 4.808 4.740 -0.000 0.000 0.208 65 N C 0.165 175.691 175.510 0.026 0.000 1.200 65 N CA -0.096 52.970 53.050 0.026 0.000 0.895 65 N CB -0.200 38.306 38.487 0.032 0.000 1.085 65 N HN 0.260 nan 8.380 nan 0.000 0.500 66 R N 0.541 121.057 120.500 0.026 0.000 3.527 66 R HA -0.117 4.223 4.340 -0.000 0.000 0.288 66 R C -0.990 175.325 176.300 0.026 0.000 1.146 66 R CA 1.004 57.118 56.100 0.024 0.000 0.778 66 R CB -2.255 28.056 30.300 0.019 0.000 1.289 66 R HN 0.550 nan 8.270 nan 0.000 0.454 67 D N -1.020 119.400 120.400 0.033 0.000 2.336 67 D HA 0.069 4.708 4.640 -0.000 0.000 0.228 67 D C 0.233 176.553 176.300 0.034 0.000 1.120 67 D CA -0.345 53.676 54.000 0.035 0.000 0.839 67 D CB 0.142 40.968 40.800 0.044 0.000 0.932 67 D HN 0.274 nan 8.370 nan 0.000 0.509 68 N N -0.025 118.693 118.700 0.030 0.000 2.753 68 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 68 N C -0.926 174.602 175.510 0.031 0.000 1.097 68 N CA 1.113 54.179 53.050 0.027 0.000 0.786 68 N CB -0.911 37.588 38.487 0.021 0.000 1.137 68 N HN 0.622 nan 8.380 nan 0.000 0.566 69 E N -0.657 119.569 120.200 0.043 0.000 2.343 69 E HA 0.382 4.732 4.350 -0.000 0.000 0.278 69 E C -0.754 175.894 176.600 0.080 0.000 0.910 69 E CA -0.713 55.719 56.400 0.054 0.000 0.757 69 E CB 2.548 32.282 29.700 0.057 0.000 1.218 69 E HN -0.143 nan 8.360 nan 0.000 0.435 70 V N 3.538 123.511 119.914 0.098 0.000 2.406 70 V HA 0.068 4.188 4.120 -0.000 0.000 0.272 70 V C 0.117 176.376 176.094 0.275 0.000 1.043 70 V CA -0.289 62.103 62.300 0.154 0.000 0.915 70 V CB 0.745 32.657 31.823 0.149 0.000 0.988 70 V HN 0.651 nan 8.190 nan 0.000 0.466 71 D N 3.375 123.929 120.400 0.257 0.000 2.466 71 D HA 0.106 4.746 4.640 -0.000 0.000 0.262 71 D C 0.998 177.397 176.300 0.164 0.000 1.177 71 D CA -0.793 53.400 54.000 0.321 0.000 1.035 71 D CB 0.598 41.522 40.800 0.206 0.000 1.105 71 D HN 0.247 nan 8.370 nan 0.000 0.551 72 F N -0.371 119.353 119.950 -0.378 0.000 2.161 72 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 72 F C 2.378 178.056 175.800 -0.204 0.000 1.089 72 F CA 1.942 59.446 58.000 -0.827 0.000 1.282 72 F CB -0.061 38.431 39.000 -0.848 0.000 1.010 72 F HN 0.461 nan 8.300 nan 0.000 0.485 73 Q N -0.036 119.711 119.800 -0.089 0.000 2.123 73 Q HA -0.196 4.144 4.340 -0.000 0.000 0.199 73 Q C 2.059 178.003 176.000 -0.094 0.000 0.966 73 Q CA 1.702 57.446 55.803 -0.099 0.000 0.845 73 Q CB -0.121 28.622 28.738 0.008 0.000 0.907 73 Q HN 0.558 nan 8.270 nan 0.000 0.439 74 E N -0.593 119.599 120.200 -0.014 0.000 2.072 74 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 74 E C 1.683 178.320 176.600 0.061 0.000 0.985 74 E CA 1.072 57.490 56.400 0.029 0.000 0.801 74 E CB -0.191 29.551 29.700 0.071 0.000 0.750 74 E HN 0.427 nan 8.360 nan 0.000 0.452 75 Y N 0.674 120.942 120.300 -0.053 0.000 2.207 75 Y HA -0.300 4.249 4.550 -0.000 0.000 0.287 75 Y C 2.123 177.944 175.900 -0.133 0.000 1.156 75 Y CA 1.349 59.453 58.100 0.006 0.000 1.182 75 Y CB -0.350 38.175 38.460 0.108 0.000 0.979 75 Y HN 0.051 nan 8.280 nan 0.000 0.521 76 C N -0.898 118.168 119.300 -0.390 0.000 2.440 76 C HA -0.132 4.328 4.460 -0.000 0.000 0.278 76 C C 2.788 177.606 174.990 -0.288 0.000 1.295 76 C CA 0.992 59.735 59.018 -0.459 0.000 1.738 76 C CB -1.193 26.279 27.740 -0.447 0.000 1.987 76 C HN 0.527 nan 8.230 nan 0.000 0.492 77 V N 0.797 120.611 119.914 -0.167 0.000 2.287 77 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 77 V C 2.123 178.177 176.094 -0.066 0.000 1.053 77 V CA 2.478 64.724 62.300 -0.089 0.000 1.027 77 V CB -0.839 30.963 31.823 -0.034 0.000 0.646 77 V HN 0.553 nan 8.190 nan 0.000 0.447 78 F N 0.518 120.331 119.950 -0.228 0.000 2.102 78 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 78 F C 2.071 177.680 175.800 -0.318 0.000 1.105 78 F CA 1.645 59.495 58.000 -0.251 0.000 1.239 78 F CB -0.563 38.291 39.000 -0.244 0.000 0.991 78 F HN 0.028 nan 8.300 nan 0.000 0.474 79 L N -0.521 120.324 121.223 -0.630 0.000 2.042 79 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 79 L C 2.577 179.198 176.870 -0.414 0.000 1.076 79 L CA 1.553 55.995 54.840 -0.664 0.000 0.749 79 L CB -1.138 40.552 42.059 -0.616 0.000 0.893 79 L HN 0.141 nan 8.230 nan 0.000 0.432 80 S N -0.690 114.836 115.700 -0.290 0.000 2.383 80 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 80 S C 2.124 176.623 174.600 -0.169 0.000 1.030 80 S CA 1.583 59.670 58.200 -0.188 0.000 1.002 80 S CB -0.464 62.656 63.200 -0.134 0.000 0.829 80 S HN 0.681 nan 8.310 nan 0.000 0.467 81 C N 1.091 120.281 119.300 -0.183 0.000 2.475 81 C HA 0.149 4.609 4.460 -0.000 0.000 0.279 81 C C 2.302 177.192 174.990 -0.166 0.000 1.322 81 C CA -0.058 58.883 59.018 -0.128 0.000 1.734 81 C CB -1.418 26.286 27.740 -0.060 0.000 2.005 81 C HN 0.551 nan 8.230 nan 0.000 0.495 82 I N 2.185 122.568 120.570 -0.311 0.000 2.142 82 I HA -0.131 4.039 4.170 -0.000 0.000 0.240 82 I C 3.078 179.089 176.117 -0.177 0.000 1.078 82 I CA 1.788 62.908 61.300 -0.300 0.000 1.343 82 I CB -0.592 37.098 38.000 -0.517 0.000 1.046 82 I HN 0.421 nan 8.210 nan 0.000 0.405 83 A N 0.458 123.168 122.820 -0.184 0.000 1.917 83 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 83 A C 2.326 179.880 177.584 -0.050 0.000 1.182 83 A CA 1.786 53.760 52.037 -0.105 0.000 0.633 83 A CB -0.516 18.415 19.000 -0.114 0.000 0.819 83 A HN 0.334 nan 8.150 nan 0.000 0.448 84 M N -1.319 118.242 119.600 -0.064 0.000 2.175 84 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 84 M C 2.109 178.395 176.300 -0.023 0.000 1.063 84 M CA 1.200 56.478 55.300 -0.037 0.000 1.119 84 M CB -1.047 31.526 32.600 -0.045 0.000 1.377 84 M HN 0.361 nan 8.290 nan 0.000 0.415 85 M N -0.867 118.714 119.600 -0.032 0.000 2.175 85 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 85 M C 2.379 178.690 176.300 0.018 0.000 1.063 85 M CA 1.175 56.464 55.300 -0.018 0.000 1.119 85 M CB -1.446 31.147 32.600 -0.012 0.000 1.377 85 M HN 0.328 nan 8.290 nan 0.000 0.415 86 C N 0.450 119.770 119.300 0.033 0.000 2.446 86 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 86 C C 2.549 177.690 174.990 0.252 0.000 1.275 86 C CA 1.184 60.262 59.018 0.100 0.000 1.727 86 C CB -1.498 26.296 27.740 0.091 0.000 2.010 86 C HN 0.625 nan 8.230 nan 0.000 0.486 87 N N 1.194 120.017 118.700 0.205 0.000 2.149 87 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 87 N C 1.651 177.275 175.510 0.190 0.000 1.019 87 N CA 1.498 54.693 53.050 0.242 0.000 0.857 87 N CB -0.232 38.312 38.487 0.094 0.000 0.997 87 N HN 0.422 nan 8.380 nan 0.000 0.426 88 E N -0.242 119.995 120.200 0.062 0.000 2.160 88 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 88 E C 1.688 178.270 176.600 -0.031 0.000 0.991 88 E CA 0.615 56.973 56.400 -0.071 0.000 0.810 88 E CB -0.589 29.006 29.700 -0.175 0.000 0.742 88 E HN 0.556 nan 8.360 nan 0.000 0.466 89 F N 0.740 120.638 119.950 -0.088 0.000 2.102 89 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 89 F C 2.076 177.779 175.800 -0.162 0.000 1.105 89 F CA 1.341 59.244 58.000 -0.162 0.000 1.239 89 F CB -0.515 38.320 39.000 -0.275 0.000 0.991 89 F HN -0.109 nan 8.300 nan 0.000 0.474 90 F N 0.943 120.879 119.950 -0.024 0.000 2.250 90 F HA -0.152 4.375 4.527 -0.000 0.000 0.301 90 F C 2.198 177.924 175.800 -0.125 0.000 1.077 90 F CA 1.620 59.556 58.000 -0.106 0.000 1.348 90 F CB -0.499 38.537 39.000 0.059 0.000 1.040 90 F HN 0.081 nan 8.300 nan 0.000 0.509 91 E N -0.554 119.702 120.200 0.094 0.000 2.489 91 E HA 0.113 4.463 4.350 -0.000 0.000 0.193 91 E C 1.749 178.441 176.600 0.154 0.000 1.057 91 E CA 0.444 56.921 56.400 0.129 0.000 0.866 91 E CB -0.057 29.749 29.700 0.176 0.000 0.916 91 E HN 0.458 nan 8.360 nan 0.000 0.500 92 G N 1.953 110.742 108.800 -0.018 0.000 2.179 92 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 92 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 92 G C 0.117 175.107 174.900 0.150 0.000 0.977 92 G CA 0.467 45.553 45.100 -0.023 0.000 0.641 92 G HN 0.415 nan 8.290 nan 0.000 0.533 93 F N -1.501 118.403 119.950 -0.077 0.000 2.931 93 F HA 0.631 5.157 4.527 -0.000 0.000 0.375 93 F C -1.251 174.542 175.800 -0.011 0.000 1.243 93 F CA -2.150 55.826 58.000 -0.039 0.000 1.206 93 F CB 1.031 40.016 39.000 -0.026 0.000 1.643 93 F HN -0.082 nan 8.300 nan 0.000 0.593 94 P HA -0.114 nan 4.420 nan 0.000 0.215 94 P C 0.209 177.418 177.300 -0.152 0.000 1.157 94 P CA 1.211 64.240 63.100 -0.119 0.000 0.868 94 P CB 0.231 31.942 31.700 0.019 0.000 0.788 95 D N 0.000 120.352 120.400 -0.081 0.000 6.856 95 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 95 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 95 D CB 0.000 40.804 40.800 0.006 0.000 0.688 95 D HN 0.000 nan 8.370 nan 0.000 0.683