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 2pmz_1_X DATA FIRST_RESID 1 DATA SEQUENCE MEIRILKSES NYLELEIEGE DHTLGNLIAG TLRRISGVSF ASYYQPHPLS DATA SEQUENCE DKIIVKILTD GSITPKDALL KAIENIRGMT SHYIDEIKGL TK 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 E N 3.618 123.812 120.200 -0.010 0.000 2.489 2 E HA 0.370 4.720 4.350 0.000 0.000 0.232 2 E C -0.418 176.175 176.600 -0.011 0.000 0.990 2 E CA -0.559 55.835 56.400 -0.010 0.000 0.768 2 E CB 1.141 30.836 29.700 -0.008 0.000 1.270 2 E HN 0.594 nan 8.360 nan 0.000 0.423 3 I N 1.470 122.033 120.570 -0.012 0.000 2.948 3 I HA 0.046 4.216 4.170 0.000 0.000 0.290 3 I C 0.802 176.911 176.117 -0.013 0.000 1.226 3 I CA 0.519 61.811 61.300 -0.014 0.000 1.413 3 I CB -0.172 37.819 38.000 -0.014 0.000 1.352 3 I HN 0.381 nan 8.210 nan 0.000 0.597 4 R N 5.337 125.828 120.500 -0.015 0.000 3.009 4 R HA 0.242 4.582 4.340 0.000 0.000 0.278 4 R C -0.624 175.666 176.300 -0.017 0.000 1.515 4 R CA -0.517 55.574 56.100 -0.014 0.000 1.055 4 R CB 0.838 31.131 30.300 -0.012 0.000 1.345 4 R HN 0.662 nan 8.270 nan 0.000 0.421 5 I N 6.042 126.601 120.570 -0.018 0.000 2.821 5 I HA -0.100 4.070 4.170 0.000 0.000 0.294 5 I C -0.171 175.934 176.117 -0.020 0.000 1.210 5 I CA 0.946 62.231 61.300 -0.024 0.000 1.430 5 I CB 0.484 38.471 38.000 -0.022 0.000 1.356 5 I HN 0.873 nan 8.210 nan 0.000 0.563 6 L N 7.255 128.463 121.223 -0.026 0.000 2.228 6 L HA 0.197 4.537 4.340 0.000 0.000 0.196 6 L C 0.956 177.820 176.870 -0.009 0.000 1.162 6 L CA 0.480 55.311 54.840 -0.014 0.000 0.801 6 L CB -0.135 41.918 42.059 -0.010 0.000 0.983 6 L HN 0.628 nan 8.230 nan 0.000 0.471 7 K N -0.265 120.123 120.400 -0.020 0.000 2.397 7 K HA 0.430 4.750 4.320 0.000 0.000 0.253 7 K C -1.341 175.242 176.600 -0.029 0.000 0.932 7 K CA -0.252 56.036 56.287 0.003 0.000 0.795 7 K CB 2.144 34.675 32.500 0.051 0.000 1.159 7 K HN 0.043 nan 8.250 nan 0.000 0.424 8 S N 2.648 118.354 115.700 0.010 0.000 2.564 8 S HA 0.491 4.961 4.470 0.000 0.000 0.274 8 S C -1.806 172.833 174.600 0.065 0.000 1.124 8 S CA -0.479 57.729 58.200 0.014 0.000 0.869 8 S CB 1.619 64.814 63.200 -0.009 0.000 1.105 8 S HN 0.728 nan 8.310 nan 0.000 0.472 9 E N 1.535 121.792 120.200 0.095 0.000 2.675 9 E HA 0.383 4.733 4.350 0.000 0.000 0.388 9 E C -0.096 176.551 176.600 0.079 0.000 1.064 9 E CA 0.607 57.056 56.400 0.082 0.000 0.749 9 E CB 0.207 29.960 29.700 0.088 0.000 1.534 9 E HN 0.642 nan 8.360 nan 0.000 0.388 10 S N 2.891 118.626 115.700 0.058 0.000 2.260 10 S HA -0.302 4.168 4.470 0.000 0.000 0.243 10 S C 0.601 175.239 174.600 0.063 0.000 1.065 10 S CA 2.144 60.374 58.200 0.050 0.000 2.199 10 S CB -1.135 62.088 63.200 0.038 0.000 1.307 10 S HN 0.458 nan 8.310 nan 0.000 0.497 11 N N 0.402 119.155 118.700 0.087 0.000 2.467 11 N HA 0.532 5.272 4.740 0.000 0.000 0.278 11 N C -0.822 174.809 175.510 0.202 0.000 1.306 11 N CA 0.101 53.214 53.050 0.104 0.000 0.905 11 N CB 1.075 39.603 38.487 0.068 0.000 1.236 11 N HN 0.576 nan 8.380 nan 0.000 0.509 12 Y N -0.112 120.197 120.300 0.014 0.000 2.662 12 Y HA 0.581 5.131 4.550 0.000 0.000 0.334 12 Y C -2.214 173.699 175.900 0.022 0.000 1.185 12 Y CA -1.498 56.613 58.100 0.017 0.000 1.074 12 Y CB 1.010 39.468 38.460 -0.003 0.000 1.330 12 Y HN -0.098 nan 8.280 nan 0.000 0.458 13 L N 4.001 124.910 121.223 -0.523 0.000 2.639 13 L HA 0.475 4.816 4.340 0.000 0.000 0.264 13 L C -1.707 174.850 176.870 -0.522 0.000 0.948 13 L CA -0.367 54.225 54.840 -0.413 0.000 0.912 13 L CB 1.870 43.830 42.059 -0.164 0.000 1.294 13 L HN 0.677 nan 8.230 nan 0.000 0.412 14 E N 3.628 123.579 120.200 -0.415 0.000 2.044 14 E HA 0.507 4.857 4.350 0.000 0.000 0.282 14 E C -1.468 175.067 176.600 -0.110 0.000 1.031 14 E CA -0.173 56.081 56.400 -0.243 0.000 0.824 14 E CB 0.771 30.390 29.700 -0.136 0.000 1.076 14 E HN 0.534 nan 8.360 nan 0.000 0.395 15 L N 3.785 124.967 121.223 -0.069 0.000 2.322 15 L HA 0.403 4.743 4.340 0.000 0.000 0.281 15 L C -0.699 176.163 176.870 -0.014 0.000 1.014 15 L CA -0.280 54.538 54.840 -0.036 0.000 0.815 15 L CB 1.709 43.749 42.059 -0.032 0.000 1.247 15 L HN 0.499 nan 8.230 nan 0.000 0.421 16 E N 6.196 126.385 120.200 -0.019 0.000 2.070 16 E HA 0.266 4.616 4.350 0.000 0.000 0.261 16 E C -1.064 175.523 176.600 -0.021 0.000 0.926 16 E CA -0.481 55.905 56.400 -0.023 0.000 0.760 16 E CB 0.455 30.139 29.700 -0.026 0.000 1.133 16 E HN 0.619 nan 8.360 nan 0.000 0.420 17 I N 3.530 124.089 120.570 -0.018 0.000 2.396 17 I HA 0.109 4.279 4.170 0.000 0.000 0.289 17 I C 0.613 176.718 176.117 -0.020 0.000 1.056 17 I CA -0.013 61.276 61.300 -0.017 0.000 1.365 17 I CB 0.772 38.763 38.000 -0.015 0.000 1.407 17 I HN 0.438 nan 8.210 nan 0.000 0.509 18 E N 5.585 125.774 120.200 -0.017 0.000 2.115 18 E HA 0.421 4.771 4.350 0.000 0.000 0.282 18 E C 0.678 177.271 176.600 -0.012 0.000 0.987 18 E CA -0.028 56.362 56.400 -0.016 0.000 0.797 18 E CB 0.880 30.571 29.700 -0.014 0.000 1.086 18 E HN 0.901 nan 8.360 nan 0.000 0.397 19 G N 3.896 112.690 108.800 -0.011 0.000 2.163 19 G HA2 -0.161 3.799 3.960 0.000 0.000 0.213 19 G HA3 -0.161 3.799 3.960 0.000 0.000 0.213 19 G C -0.263 174.636 174.900 -0.001 0.000 0.991 19 G CA -0.240 44.856 45.100 -0.006 0.000 0.653 19 G HN 0.514 nan 8.290 nan 0.000 0.518 20 E N 0.821 121.021 120.200 -0.001 0.000 2.256 20 E HA 0.579 4.929 4.350 0.000 0.000 0.267 20 E C -0.057 176.556 176.600 0.021 0.000 0.892 20 E CA -0.092 56.310 56.400 0.003 0.000 0.775 20 E CB 2.032 31.724 29.700 -0.013 0.000 1.207 20 E HN 0.491 nan 8.360 nan 0.000 0.420 21 D N -1.120 119.309 120.400 0.049 0.000 2.636 21 D HA 0.180 4.820 4.640 0.000 0.000 0.236 21 D C 0.622 176.992 176.300 0.116 0.000 1.176 21 D CA -0.364 53.714 54.000 0.130 0.000 1.081 21 D CB -0.107 40.845 40.800 0.253 0.000 1.213 21 D HN 0.281 nan 8.370 nan 0.000 0.633 22 H N -1.593 117.538 119.070 0.101 0.000 2.560 22 H HA 0.053 4.609 4.556 0.000 0.000 0.283 22 H C 1.320 176.621 175.328 -0.045 0.000 1.028 22 H CA 1.542 57.654 56.048 0.106 0.000 1.221 22 H CB -0.671 29.189 29.762 0.164 0.000 1.363 22 H HN 0.296 nan 8.280 nan 0.000 0.594 23 T N 0.852 115.451 114.554 0.074 0.000 2.706 23 T HA -0.052 4.298 4.350 0.000 0.000 0.255 23 T C 2.084 176.737 174.700 -0.077 0.000 1.048 23 T CA 0.518 62.614 62.100 -0.006 0.000 1.153 23 T CB -0.187 68.680 68.868 -0.002 0.000 0.865 23 T HN 0.145 nan 8.240 nan 0.000 0.414 24 L N 1.663 122.839 121.223 -0.077 0.000 2.005 24 L HA 0.113 4.453 4.340 0.000 0.000 0.207 24 L C 2.683 179.427 176.870 -0.210 0.000 1.072 24 L CA 2.089 56.864 54.840 -0.109 0.000 0.744 24 L CB -1.678 40.339 42.059 -0.069 0.000 0.895 24 L HN 0.434 nan 8.230 nan 0.000 0.433 25 G N -0.843 107.782 108.800 -0.292 0.000 2.535 25 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 25 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 25 G C 1.370 175.449 174.900 -1.368 0.000 1.122 25 G CA 0.903 45.610 45.100 -0.655 0.000 0.769 25 G HN 0.481 nan 8.290 nan 0.000 0.549 26 N N -0.698 117.509 118.700 -0.821 0.000 2.463 26 N HA 0.053 4.793 4.740 0.000 0.000 0.183 26 N C 1.834 177.177 175.510 -0.278 0.000 1.064 26 N CA -0.049 52.650 53.050 -0.586 0.000 0.879 26 N CB -0.065 38.294 38.487 -0.215 0.000 1.148 26 N HN 0.121 nan 8.380 nan 0.000 0.451 27 L N 0.846 121.938 121.223 -0.219 0.000 2.109 27 L HA 0.095 4.435 4.340 0.000 0.000 0.207 27 L C 1.589 178.381 176.870 -0.131 0.000 1.086 27 L CA 1.209 55.965 54.840 -0.139 0.000 0.760 27 L CB -0.639 41.351 42.059 -0.116 0.000 0.910 27 L HN 0.105 nan 8.230 nan 0.000 0.437 28 I N 0.346 120.819 120.570 -0.162 0.000 2.040 28 I HA -0.288 3.883 4.170 0.000 0.000 0.224 28 I C 2.645 178.706 176.117 -0.094 0.000 1.038 28 I CA 1.616 62.846 61.300 -0.117 0.000 1.330 28 I CB -1.752 36.178 38.000 -0.118 0.000 1.076 28 I HN 0.313 nan 8.210 nan 0.000 0.388 29 A N 0.932 123.693 122.820 -0.097 0.000 1.997 29 A HA -0.210 4.110 4.320 0.000 0.000 0.221 29 A C 2.385 179.942 177.584 -0.045 0.000 1.172 29 A CA 2.231 54.245 52.037 -0.038 0.000 0.645 29 A CB -1.524 17.495 19.000 0.033 0.000 0.813 29 A HN 0.635 nan 8.150 nan 0.000 0.454 30 G N -1.840 106.920 108.800 -0.066 0.000 2.432 30 G HA2 -0.100 3.860 3.960 0.000 0.000 0.219 30 G HA3 -0.100 3.860 3.960 0.000 0.000 0.219 30 G C 1.430 176.304 174.900 -0.044 0.000 1.135 30 G CA 1.568 46.638 45.100 -0.049 0.000 0.767 30 G HN 0.465 nan 8.290 nan 0.000 0.550 31 T N 0.514 115.040 114.554 -0.047 0.000 3.057 31 T HA 0.214 4.564 4.350 0.000 0.000 0.254 31 T C 2.220 176.905 174.700 -0.025 0.000 1.094 31 T CA -0.100 61.980 62.100 -0.034 0.000 1.088 31 T CB 0.116 68.962 68.868 -0.037 0.000 0.934 31 T HN 0.118 nan 8.240 nan 0.000 0.497 32 L N 0.515 121.722 121.223 -0.027 0.000 2.240 32 L HA 0.087 4.427 4.340 0.000 0.000 0.211 32 L C 2.682 179.543 176.870 -0.014 0.000 1.106 32 L CA 0.882 55.714 54.840 -0.013 0.000 0.793 32 L CB -0.180 41.876 42.059 -0.004 0.000 0.927 32 L HN 0.147 nan 8.230 nan 0.000 0.446 33 R N -0.126 120.354 120.500 -0.034 0.000 2.090 33 R HA -0.081 4.259 4.340 0.000 0.000 0.228 33 R C 2.085 178.370 176.300 -0.024 0.000 1.110 33 R CA 0.894 56.966 56.100 -0.046 0.000 0.973 33 R CB -0.185 30.070 30.300 -0.075 0.000 0.869 33 R HN 0.341 nan 8.270 nan 0.000 0.440 34 R N 0.253 120.742 120.500 -0.019 0.000 2.275 34 R HA 0.107 4.447 4.340 0.000 0.000 0.199 34 R C 0.185 176.483 176.300 -0.003 0.000 0.989 34 R CA 0.261 56.355 56.100 -0.011 0.000 1.016 34 R CB 0.202 30.496 30.300 -0.011 0.000 0.918 34 R HN 0.020 nan 8.270 nan 0.000 0.473 35 I N 2.688 123.257 120.570 -0.001 0.000 2.363 35 I HA -0.046 4.124 4.170 0.000 0.000 0.292 35 I C 0.665 176.789 176.117 0.011 0.000 1.075 35 I CA -0.258 61.045 61.300 0.005 0.000 1.333 35 I CB 0.383 38.386 38.000 0.005 0.000 1.415 35 I HN 0.217 nan 8.210 nan 0.000 0.502 36 S N 3.748 119.455 115.700 0.012 0.000 3.243 36 S HA -0.236 4.234 4.470 0.000 0.000 0.333 36 S C 1.183 175.795 174.600 0.019 0.000 0.913 36 S CA 0.501 58.710 58.200 0.015 0.000 1.310 36 S CB -2.185 61.024 63.200 0.015 0.000 0.894 36 S HN 1.636 nan 8.310 nan 0.000 0.498 37 G N -0.603 108.208 108.800 0.018 0.000 2.321 37 G HA2 -0.255 3.705 3.960 0.000 0.000 0.287 37 G HA3 -0.255 3.705 3.960 0.000 0.000 0.287 37 G C 0.175 175.097 174.900 0.037 0.000 1.018 37 G CA -0.074 45.041 45.100 0.024 0.000 0.855 37 G HN 1.718 nan 8.290 nan 0.000 0.507 38 V N 1.095 121.033 119.914 0.040 0.000 2.415 38 V HA 0.123 4.243 4.120 0.000 0.000 0.252 38 V C 2.032 178.178 176.094 0.087 0.000 1.043 38 V CA 1.209 63.547 62.300 0.063 0.000 1.149 38 V CB 0.193 32.052 31.823 0.060 0.000 1.143 38 V HN 0.750 nan 8.190 nan 0.000 0.478 39 S N 4.125 119.884 115.700 0.099 0.000 2.508 39 S HA -0.274 4.196 4.470 0.000 0.000 0.276 39 S C 0.307 175.042 174.600 0.224 0.000 1.154 39 S CA 2.220 60.499 58.200 0.132 0.000 1.079 39 S CB -0.210 63.065 63.200 0.125 0.000 0.922 39 S HN 0.729 nan 8.310 nan 0.000 0.469 40 F N -1.000 118.981 119.950 0.052 0.000 2.639 40 F HA 0.551 5.078 4.527 0.000 0.000 0.320 40 F C -1.062 174.786 175.800 0.080 0.000 1.128 40 F CA -0.086 57.951 58.000 0.061 0.000 1.037 40 F CB 1.093 40.132 39.000 0.064 0.000 1.288 40 F HN 0.067 nan 8.300 nan 0.000 0.463 41 A N 3.807 126.451 122.820 -0.294 0.000 2.459 41 A HA 0.861 5.181 4.320 0.000 0.000 0.296 41 A C -1.259 176.210 177.584 -0.190 0.000 1.039 41 A CA 0.094 52.088 52.037 -0.071 0.000 0.698 41 A CB 1.523 20.503 19.000 -0.035 0.000 1.261 41 A HN 1.401 nan 8.150 nan 0.000 0.405 42 S N 0.670 116.414 115.700 0.074 0.000 2.636 42 S HA 0.880 5.350 4.470 0.000 0.000 0.268 42 S C -0.841 173.939 174.600 0.299 0.000 1.159 42 S CA -0.207 58.074 58.200 0.135 0.000 0.815 42 S CB 0.985 64.249 63.200 0.107 0.000 1.130 42 S HN 2.199 nan 8.310 nan 0.000 0.471 43 Y N -1.022 119.344 120.300 0.110 0.000 2.853 43 Y HA 0.845 5.395 4.550 0.000 0.000 0.326 43 Y C -0.899 175.196 175.900 0.326 0.000 1.384 43 Y CA -0.981 57.238 58.100 0.198 0.000 1.077 43 Y CB 0.307 38.815 38.460 0.080 0.000 1.395 43 Y HN 1.409 nan 8.280 nan 0.000 0.451 44 Y N -0.931 118.934 120.300 -0.724 0.000 2.621 44 Y HA 0.510 5.060 4.550 0.000 0.000 0.372 44 Y C -2.422 173.292 175.900 -0.310 0.000 1.485 44 Y CA -1.219 56.426 58.100 -0.757 0.000 1.085 44 Y CB 0.284 38.501 38.460 -0.407 0.000 3.876 44 Y HN 0.813 nan 8.280 nan 0.000 0.260 45 Q N -0.325 119.123 119.800 -0.586 0.000 2.391 45 Q HA 0.600 4.940 4.340 0.000 0.000 0.279 45 Q C -3.005 172.723 176.000 -0.453 0.000 1.028 45 Q CA -1.938 53.552 55.803 -0.521 0.000 0.836 45 Q CB 2.374 30.977 28.738 -0.226 0.000 1.414 45 Q HN 0.256 nan 8.270 nan 0.000 0.397 46 P HA -0.205 nan 4.420 nan 0.000 0.214 46 P C -0.599 176.764 177.300 0.105 0.000 1.172 46 P CA 2.287 65.332 63.100 -0.093 0.000 0.925 46 P CB 0.013 31.710 31.700 -0.005 0.000 0.793 47 H N -7.236 111.798 119.070 -0.059 0.000 3.136 47 H HA 0.124 4.680 4.556 0.000 0.000 0.313 47 H C -2.707 172.620 175.328 -0.002 0.000 1.103 47 H CA -1.443 54.597 56.048 -0.012 0.000 1.437 47 H CB -0.149 29.613 29.762 0.001 0.000 2.063 47 H HN -0.192 nan 8.280 nan 0.000 0.495 48 P HA -0.279 nan 4.420 nan 0.000 0.233 48 P C 1.178 178.269 177.300 -0.350 0.000 1.100 48 P CA 1.652 64.632 63.100 -0.200 0.000 1.009 48 P CB 0.173 31.813 31.700 -0.100 0.000 0.759 49 L N -0.403 120.423 121.223 -0.662 0.000 2.869 49 L HA 0.092 4.432 4.340 0.000 0.000 0.240 49 L C 0.444 177.078 176.870 -0.394 0.000 1.448 49 L CA 1.113 55.670 54.840 -0.472 0.000 1.158 49 L CB -2.177 39.715 42.059 -0.279 0.000 1.497 49 L HN 0.135 nan 8.230 nan 0.000 0.447 50 S N -2.010 113.535 115.700 -0.259 0.000 2.354 50 S HA 0.027 4.497 4.470 0.000 0.000 0.306 50 S C -0.473 174.078 174.600 -0.082 0.000 0.900 50 S CA -0.979 57.152 58.200 -0.115 0.000 0.921 50 S CB 0.488 63.658 63.200 -0.051 0.000 1.209 50 S HN 0.292 nan 8.310 nan 0.000 0.433 51 D N 2.657 123.028 120.400 -0.049 0.000 2.767 51 D HA 0.226 4.866 4.640 0.000 0.000 0.231 51 D C -0.397 175.888 176.300 -0.025 0.000 1.105 51 D CA 0.324 54.309 54.000 -0.026 0.000 1.024 51 D CB -0.145 40.647 40.800 -0.014 0.000 1.123 51 D HN 0.555 nan 8.370 nan 0.000 0.470 52 K N 1.820 122.196 120.400 -0.040 0.000 2.535 52 K HA 0.407 4.727 4.320 0.000 0.000 0.251 52 K C -0.100 176.449 176.600 -0.084 0.000 0.942 52 K CA -0.727 55.532 56.287 -0.048 0.000 0.798 52 K CB 2.149 34.623 32.500 -0.043 0.000 1.267 52 K HN 0.158 nan 8.250 nan 0.000 0.434 53 I N -0.996 119.532 120.570 -0.070 0.000 3.133 53 I HA 0.658 4.828 4.170 0.000 0.000 0.311 53 I C -0.725 175.340 176.117 -0.086 0.000 1.072 53 I CA -1.246 59.997 61.300 -0.095 0.000 1.015 53 I CB 1.496 39.511 38.000 0.026 0.000 1.233 53 I HN 0.476 nan 8.210 nan 0.000 0.473 54 I N 2.574 123.096 120.570 -0.082 0.000 2.607 54 I HA 0.380 4.550 4.170 0.000 0.000 0.290 54 I C -0.958 175.253 176.117 0.157 0.000 1.129 54 I CA -0.956 60.346 61.300 0.003 0.000 1.042 54 I CB 2.370 40.350 38.000 -0.033 0.000 1.242 54 I HN 0.488 nan 8.210 nan 0.000 0.421 55 V N 2.808 122.796 119.914 0.124 0.000 2.448 55 V HA 0.593 4.713 4.120 0.000 0.000 0.295 55 V C -0.580 175.572 176.094 0.096 0.000 1.025 55 V CA -0.800 61.593 62.300 0.155 0.000 0.859 55 V CB 1.415 33.294 31.823 0.093 0.000 0.988 55 V HN 0.643 nan 8.190 nan 0.000 0.431 56 K N 6.045 126.541 120.400 0.160 0.000 2.235 56 K HA 0.792 5.112 4.320 0.000 0.000 0.266 56 K C -0.960 175.761 176.600 0.201 0.000 0.980 56 K CA -0.473 55.886 56.287 0.119 0.000 0.849 56 K CB 2.065 34.748 32.500 0.305 0.000 1.098 56 K HN 0.814 nan 8.250 nan 0.000 0.445 57 I N 2.025 122.633 120.570 0.065 0.000 2.499 57 I HA 0.357 4.527 4.170 0.000 0.000 0.288 57 I C -1.136 175.182 176.117 0.334 0.000 1.048 57 I CA -1.239 60.175 61.300 0.191 0.000 1.062 57 I CB 1.555 39.600 38.000 0.075 0.000 1.238 57 I HN 0.371 nan 8.210 nan 0.000 0.426 58 L N 5.445 126.911 121.223 0.406 0.000 2.433 58 L HA 0.431 4.771 4.340 0.000 0.000 0.256 58 L C 0.106 177.103 176.870 0.211 0.000 1.063 58 L CA 0.233 55.282 54.840 0.349 0.000 0.922 58 L CB 1.275 43.472 42.059 0.230 0.000 1.238 58 L HN 0.787 nan 8.230 nan 0.000 0.466 59 T N 0.617 115.266 114.554 0.158 0.000 2.849 59 T HA 0.239 4.589 4.350 0.000 0.000 0.284 59 T C 0.244 174.992 174.700 0.080 0.000 1.004 59 T CA -0.182 61.981 62.100 0.105 0.000 1.021 59 T CB 0.549 69.465 68.868 0.080 0.000 1.013 59 T HN 0.679 nan 8.240 nan 0.000 0.527 60 D N 1.026 121.462 120.400 0.061 0.000 3.163 60 D HA 0.304 4.944 4.640 0.000 0.000 0.284 60 D C 1.277 177.598 176.300 0.034 0.000 1.368 60 D CA 0.140 54.166 54.000 0.044 0.000 0.895 60 D CB -0.515 40.308 40.800 0.040 0.000 1.061 60 D HN 0.883 nan 8.370 nan 0.000 0.496 61 G N 1.272 110.093 108.800 0.036 0.000 4.236 61 G HA2 -0.481 3.479 3.960 0.000 0.000 0.222 61 G HA3 -0.481 3.479 3.960 0.000 0.000 0.222 61 G C 1.554 176.470 174.900 0.026 0.000 1.354 61 G CA 0.644 45.761 45.100 0.028 0.000 0.966 61 G HN 0.434 nan 8.290 nan 0.000 0.624 62 S N 0.291 116.006 115.700 0.025 0.000 2.461 62 S HA -0.198 4.272 4.470 0.000 0.000 0.266 62 S C 1.112 175.725 174.600 0.022 0.000 1.138 62 S CA 1.936 60.150 58.200 0.022 0.000 1.146 62 S CB -0.215 62.999 63.200 0.023 0.000 1.042 62 S HN 0.770 nan 8.310 nan 0.000 0.448 63 I N -0.693 119.893 120.570 0.027 0.000 2.994 63 I HA 0.304 4.474 4.170 0.000 0.000 0.306 63 I C -0.164 175.972 176.117 0.031 0.000 1.195 63 I CA -0.528 60.787 61.300 0.026 0.000 1.001 63 I CB 1.475 39.489 38.000 0.025 0.000 1.244 63 I HN -0.076 nan 8.210 nan 0.000 0.437 64 T N 4.131 118.701 114.554 0.027 0.000 2.913 64 T HA 0.242 4.592 4.350 0.000 0.000 0.287 64 T C -1.562 173.158 174.700 0.033 0.000 1.008 64 T CA -1.161 60.957 62.100 0.031 0.000 1.067 64 T CB 1.185 70.066 68.868 0.023 0.000 0.996 64 T HN 0.462 nan 8.240 nan 0.000 0.513 65 P HA -0.178 nan 4.420 nan 0.000 0.215 65 P C 1.126 178.436 177.300 0.017 0.000 1.157 65 P CA 1.378 64.500 63.100 0.037 0.000 0.868 65 P CB 0.144 31.865 31.700 0.035 0.000 0.788 66 K N -0.204 120.202 120.400 0.010 0.000 2.107 66 K HA -0.194 4.126 4.320 0.000 0.000 0.211 66 K C 1.805 178.408 176.600 0.004 0.000 1.049 66 K CA 1.997 58.286 56.287 0.003 0.000 0.927 66 K CB -0.589 31.913 32.500 0.004 0.000 0.714 66 K HN 0.319 nan 8.250 nan 0.000 0.452 67 D N 0.058 120.464 120.400 0.009 0.000 2.338 67 D HA 0.043 4.683 4.640 0.000 0.000 0.224 67 D C 1.945 178.251 176.300 0.010 0.000 0.967 67 D CA 0.747 54.752 54.000 0.008 0.000 0.896 67 D CB -0.034 40.772 40.800 0.010 0.000 1.028 67 D HN 0.176 nan 8.370 nan 0.000 0.493 68 A N 1.405 124.235 122.820 0.016 0.000 2.148 68 A HA -0.164 4.156 4.320 0.000 0.000 0.222 68 A C 2.125 179.717 177.584 0.013 0.000 1.161 68 A CA 0.941 52.989 52.037 0.019 0.000 0.662 68 A CB -0.640 18.379 19.000 0.032 0.000 0.799 68 A HN 0.255 nan 8.150 nan 0.000 0.466 69 L N -1.600 119.627 121.223 0.008 0.000 2.130 69 L HA 0.031 4.371 4.340 0.000 0.000 0.200 69 L C 2.091 178.959 176.870 -0.004 0.000 1.075 69 L CA 0.700 55.541 54.840 0.001 0.000 0.768 69 L CB -0.165 41.892 42.059 -0.003 0.000 0.933 69 L HN 0.270 nan 8.230 nan 0.000 0.451 70 L N 0.673 121.894 121.223 -0.003 0.000 2.129 70 L HA -0.247 4.094 4.340 0.000 0.000 0.212 70 L C 2.461 179.328 176.870 -0.004 0.000 1.087 70 L CA 1.648 56.485 54.840 -0.005 0.000 0.757 70 L CB -0.963 41.094 42.059 -0.003 0.000 0.896 70 L HN 0.252 nan 8.230 nan 0.000 0.434 71 K N 0.146 120.546 120.400 0.000 0.000 2.002 71 K HA -0.120 4.200 4.320 0.000 0.000 0.209 71 K C 2.117 178.716 176.600 -0.003 0.000 1.048 71 K CA 1.651 57.939 56.287 0.001 0.000 0.930 71 K CB -0.538 31.965 32.500 0.006 0.000 0.714 71 K HN 0.208 nan 8.250 nan 0.000 0.438 72 A N 1.051 123.868 122.820 -0.005 0.000 1.902 72 A HA -0.137 4.183 4.320 0.000 0.000 0.217 72 A C 2.200 179.774 177.584 -0.017 0.000 1.181 72 A CA 1.597 53.628 52.037 -0.011 0.000 0.623 72 A CB -0.653 18.339 19.000 -0.013 0.000 0.818 72 A HN 0.347 nan 8.150 nan 0.000 0.443 73 I N -0.169 120.391 120.570 -0.017 0.000 2.091 73 I HA -0.225 3.945 4.170 0.000 0.000 0.239 73 I C 2.632 178.737 176.117 -0.020 0.000 1.061 73 I CA 1.810 63.097 61.300 -0.021 0.000 1.317 73 I CB -1.059 36.931 38.000 -0.017 0.000 1.031 73 I HN 0.434 nan 8.210 nan 0.000 0.401 74 E N 1.087 121.278 120.200 -0.015 0.000 2.023 74 E HA -0.251 4.099 4.350 0.000 0.000 0.196 74 E C 1.864 178.454 176.600 -0.017 0.000 1.003 74 E CA 1.687 58.078 56.400 -0.014 0.000 0.809 74 E CB -0.372 29.324 29.700 -0.007 0.000 0.755 74 E HN 0.445 nan 8.360 nan 0.000 0.449 75 N N 0.586 119.280 118.700 -0.010 0.000 2.073 75 N HA -0.225 4.516 4.740 0.000 0.000 0.199 75 N C 1.841 177.341 175.510 -0.017 0.000 1.023 75 N CA 2.115 55.161 53.050 -0.006 0.000 0.880 75 N CB -0.387 38.097 38.487 -0.004 0.000 1.052 75 N HN 0.222 nan 8.380 nan 0.000 0.449 76 I N 0.683 121.237 120.570 -0.027 0.000 2.208 76 I HA -0.225 3.946 4.170 0.000 0.000 0.245 76 I C 2.317 178.406 176.117 -0.047 0.000 1.097 76 I CA 1.089 62.367 61.300 -0.038 0.000 1.363 76 I CB -1.239 36.735 38.000 -0.043 0.000 1.051 76 I HN 0.271 nan 8.210 nan 0.000 0.413 77 R N 1.116 121.588 120.500 -0.047 0.000 2.148 77 R HA -0.204 4.136 4.340 0.000 0.000 0.230 77 R C 2.476 178.712 176.300 -0.106 0.000 1.120 77 R CA 2.413 58.477 56.100 -0.059 0.000 0.902 77 R CB -0.901 29.371 30.300 -0.047 0.000 0.839 77 R HN 0.371 nan 8.270 nan 0.000 0.431 78 G N 1.031 109.755 108.800 -0.126 0.000 2.491 78 G HA2 -0.403 3.557 3.960 0.000 0.000 0.218 78 G HA3 -0.403 3.557 3.960 0.000 0.000 0.218 78 G C 1.496 176.180 174.900 -0.361 0.000 1.180 78 G CA 1.184 46.117 45.100 -0.279 0.000 0.774 78 G HN 0.501 nan 8.290 nan 0.000 0.562 79 M N 0.248 119.784 119.600 -0.107 0.000 2.308 79 M HA -0.207 4.273 4.480 0.000 0.000 0.257 79 M C 2.584 178.873 176.300 -0.019 0.000 1.070 79 M CA 2.727 58.023 55.300 -0.008 0.000 1.080 79 M CB -0.645 31.953 32.600 -0.005 0.000 1.274 79 M HN 0.234 nan 8.290 nan 0.000 0.434 80 T N 0.220 114.750 114.554 -0.040 0.000 2.759 80 T HA -0.128 4.222 4.350 0.000 0.000 0.269 80 T C 1.849 176.596 174.700 0.077 0.000 1.042 80 T CA 1.731 63.842 62.100 0.018 0.000 1.140 80 T CB -0.286 68.579 68.868 -0.005 0.000 0.864 80 T HN 0.504 nan 8.240 nan 0.000 0.455 81 S N 0.345 116.002 115.700 -0.072 0.000 2.348 81 S HA -0.147 4.323 4.470 0.000 0.000 0.221 81 S C 1.920 176.503 174.600 -0.029 0.000 1.033 81 S CA 0.982 59.127 58.200 -0.091 0.000 1.010 81 S CB -0.448 62.633 63.200 -0.199 0.000 0.891 81 S HN 0.575 nan 8.310 nan 0.000 0.442 82 H N -0.055 119.056 119.070 0.069 0.000 2.353 82 H HA -0.153 4.403 4.556 0.000 0.000 0.298 82 H C 1.977 177.352 175.328 0.078 0.000 1.103 82 H CA 1.794 57.876 56.048 0.056 0.000 1.293 82 H CB -1.097 28.697 29.762 0.053 0.000 1.372 82 H HN 0.569 nan 8.280 nan 0.000 0.501 83 Y N 1.643 122.003 120.300 0.100 0.000 2.069 83 Y HA -0.270 4.281 4.550 0.000 0.000 0.278 83 Y C 2.542 178.463 175.900 0.035 0.000 1.175 83 Y CA 1.644 59.775 58.100 0.052 0.000 1.134 83 Y CB -0.866 37.608 38.460 0.023 0.000 0.965 83 Y HN 0.078 nan 8.280 nan 0.000 0.498 84 I N 0.345 120.834 120.570 -0.136 0.000 2.163 84 I HA -0.341 3.829 4.170 0.000 0.000 0.243 84 I C 2.142 178.170 176.117 -0.148 0.000 1.085 84 I CA 1.739 62.897 61.300 -0.235 0.000 1.347 84 I CB -0.598 37.361 38.000 -0.069 0.000 1.044 84 I HN 0.296 nan 8.210 nan 0.000 0.408 85 D N 0.909 121.285 120.400 -0.040 0.000 2.084 85 D HA -0.186 4.454 4.640 0.000 0.000 0.194 85 D C 1.908 178.189 176.300 -0.031 0.000 0.990 85 D CA 1.382 55.375 54.000 -0.010 0.000 0.826 85 D CB -0.323 40.512 40.800 0.058 0.000 0.971 85 D HN 0.443 nan 8.370 nan 0.000 0.453 86 E N 0.031 120.221 120.200 -0.017 0.000 2.516 86 E HA 0.004 4.354 4.350 0.000 0.000 0.199 86 E C 1.885 178.439 176.600 -0.075 0.000 1.069 86 E CA -0.172 56.215 56.400 -0.023 0.000 0.876 86 E CB 0.305 30.019 29.700 0.022 0.000 0.843 86 E HN 0.314 nan 8.360 nan 0.000 0.530 87 I N 0.547 121.019 120.570 -0.164 0.000 2.512 87 I HA -0.159 4.011 4.170 0.000 0.000 0.247 87 I C 1.728 177.765 176.117 -0.133 0.000 1.094 87 I CA 0.628 61.797 61.300 -0.218 0.000 1.427 87 I CB 0.233 37.953 38.000 -0.466 0.000 1.149 87 I HN -0.079 nan 8.210 nan 0.000 0.438 88 K N 0.678 121.007 120.400 -0.118 0.000 2.362 88 K HA -0.067 4.253 4.320 0.000 0.000 0.200 88 K C 1.883 178.451 176.600 -0.052 0.000 1.046 88 K CA 1.045 57.288 56.287 -0.075 0.000 0.952 88 K CB -0.287 32.176 32.500 -0.061 0.000 0.753 88 K HN 0.467 nan 8.250 nan 0.000 0.466 89 G N 1.418 110.188 108.800 -0.051 0.000 2.421 89 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 89 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 89 G C 0.677 175.560 174.900 -0.028 0.000 1.171 89 G CA 0.593 45.673 45.100 -0.033 0.000 0.775 89 G HN 0.097 nan 8.290 nan 0.000 0.543 90 L N 1.780 122.984 121.223 -0.033 0.000 2.843 90 L HA 0.419 4.759 4.340 0.000 0.000 0.234 90 L C 0.928 177.783 176.870 -0.026 0.000 1.264 90 L CA 0.508 55.334 54.840 -0.023 0.000 1.052 90 L CB 0.977 43.027 42.059 -0.015 0.000 1.372 90 L HN 0.416 nan 8.230 nan 0.000 0.466 91 T N -4.435 110.103 114.554 -0.027 0.000 3.579 91 T HA 0.222 4.572 4.350 0.000 0.000 0.182 91 T C 0.745 175.433 174.700 -0.021 0.000 0.819 91 T CA -0.525 61.560 62.100 -0.025 0.000 0.959 91 T CB 0.388 69.235 68.868 -0.036 0.000 1.037 91 T HN -0.091 nan 8.240 nan 0.000 0.303 92 K N 0.000 120.386 120.400 -0.024 0.000 2.780 92 K HA 0.000 4.320 4.320 0.000 0.000 0.191 92 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 92 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 92 K HN 0.000 nan 8.250 nan 0.000 0.543