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 2puk_1_E DATA FIRST_RESID 7 DATA SEQUENCE NNKTLAAMKN FAEQYAKRTD TYFCSDLSVT AVVIEGLARH KEELGSPLCP DATA SEQUENCE CRHYEDKEAE VKNTFWNCPC VPMRERKECH CMLFLTPDND FAGDAQDIPM DATA SEQUENCE ETLEEVKAS 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.515 175.510 0.009 0.000 1.280 7 N CA 0.000 53.054 53.050 0.007 0.000 0.885 7 N CB 0.000 38.492 38.487 0.007 0.000 1.341 8 N N 1.011 119.718 118.700 0.010 0.000 2.807 8 N HA 0.069 4.809 4.740 0.001 0.000 0.259 8 N C 1.067 176.588 175.510 0.018 0.000 1.149 8 N CA -0.262 52.796 53.050 0.013 0.000 1.042 8 N CB 0.754 39.248 38.487 0.012 0.000 1.367 8 N HN 0.420 nan 8.380 nan 0.000 0.516 9 K N 0.427 120.838 120.400 0.018 0.000 2.228 9 K HA -0.004 4.317 4.320 0.001 0.000 0.202 9 K C 1.278 177.895 176.600 0.028 0.000 1.051 9 K CA 1.308 57.608 56.287 0.023 0.000 0.960 9 K CB -0.025 32.487 32.500 0.019 0.000 0.743 9 K HN 0.221 nan 8.250 nan 0.000 0.458 10 T N 1.898 116.466 114.554 0.024 0.000 2.620 10 T HA -0.230 4.120 4.350 0.001 0.000 0.267 10 T C 1.519 176.243 174.700 0.041 0.000 1.044 10 T CA 1.729 63.844 62.100 0.026 0.000 1.161 10 T CB -0.492 68.387 68.868 0.018 0.000 0.862 10 T HN 0.211 nan 8.240 nan 0.000 0.438 11 L N 1.528 122.775 121.223 0.039 0.000 2.046 11 L HA 0.069 4.409 4.340 0.001 0.000 0.208 11 L C 2.661 179.570 176.870 0.065 0.000 1.077 11 L CA 1.933 56.802 54.840 0.049 0.000 0.747 11 L CB -1.321 40.759 42.059 0.036 0.000 0.896 11 L HN 0.271 nan 8.230 nan 0.000 0.432 12 A N -0.550 122.305 122.820 0.058 0.000 1.908 12 A HA -0.128 4.192 4.320 0.001 0.000 0.218 12 A C 2.445 180.080 177.584 0.086 0.000 1.181 12 A CA 1.998 54.075 52.037 0.066 0.000 0.627 12 A CB -1.145 17.886 19.000 0.051 0.000 0.818 12 A HN 0.581 nan 8.150 nan 0.000 0.445 13 A N -1.485 121.383 122.820 0.081 0.000 1.898 13 A HA -0.040 4.280 4.320 0.001 0.000 0.216 13 A C 2.139 179.816 177.584 0.154 0.000 1.181 13 A CA 2.097 54.193 52.037 0.098 0.000 0.620 13 A CB -0.430 18.608 19.000 0.064 0.000 0.819 13 A HN 0.483 nan 8.150 nan 0.000 0.442 14 M N 0.116 119.806 119.600 0.150 0.000 2.175 14 M HA -0.046 4.434 4.480 0.001 0.000 0.264 14 M C 1.932 178.392 176.300 0.267 0.000 1.063 14 M CA 1.848 57.285 55.300 0.229 0.000 1.119 14 M CB -0.491 32.203 32.600 0.156 0.000 1.377 14 M HN 0.466 nan 8.290 nan 0.000 0.415 15 K N -0.596 119.911 120.400 0.178 0.000 2.032 15 K HA -0.212 4.109 4.320 0.001 0.000 0.209 15 K C 1.569 178.286 176.600 0.196 0.000 1.048 15 K CA 1.868 58.254 56.287 0.166 0.000 0.927 15 K CB -0.175 32.400 32.500 0.125 0.000 0.712 15 K HN 0.309 nan 8.250 nan 0.000 0.441 16 N N -0.037 118.774 118.700 0.184 0.000 2.354 16 N HA -0.085 4.655 4.740 0.001 0.000 0.179 16 N C 1.345 176.986 175.510 0.218 0.000 1.021 16 N CA 0.641 53.793 53.050 0.171 0.000 0.887 16 N CB -0.240 38.326 38.487 0.133 0.000 0.974 16 N HN 0.230 nan 8.380 nan 0.000 0.437 17 F N 1.502 121.537 119.950 0.142 0.000 2.102 17 F HA -0.049 4.479 4.527 0.001 0.000 0.298 17 F C 2.041 178.005 175.800 0.275 0.000 1.105 17 F CA 1.428 59.525 58.000 0.162 0.000 1.239 17 F CB -0.764 38.304 39.000 0.112 0.000 0.991 17 F HN 0.014 nan 8.300 nan 0.000 0.474 18 A N 0.421 123.149 122.820 -0.154 0.000 1.865 18 A HA -0.241 4.079 4.320 0.001 0.000 0.217 18 A C 2.144 179.960 177.584 0.387 0.000 1.191 18 A CA 2.106 54.129 52.037 -0.022 0.000 0.623 18 A CB -1.115 17.900 19.000 0.026 0.000 0.826 18 A HN 0.602 nan 8.150 nan 0.000 0.444 19 E N -0.848 119.581 120.200 0.382 0.000 2.077 19 E HA -0.225 4.125 4.350 0.001 0.000 0.193 19 E C 2.355 179.000 176.600 0.075 0.000 0.989 19 E CA 1.169 57.694 56.400 0.207 0.000 0.800 19 E CB -0.192 29.557 29.700 0.082 0.000 0.746 19 E HN 0.729 nan 8.360 nan 0.000 0.452 20 Q N 0.501 120.345 119.800 0.074 0.000 2.020 20 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 20 Q C 2.074 178.069 176.000 -0.009 0.000 0.982 20 Q CA 1.488 57.315 55.803 0.040 0.000 0.838 20 Q CB -0.445 28.352 28.738 0.098 0.000 0.899 20 Q HN 0.396 nan 8.270 nan 0.000 0.423 21 Y N 0.926 121.114 120.300 -0.187 0.000 2.224 21 Y HA -0.178 4.372 4.550 0.001 0.000 0.289 21 Y C 2.296 177.988 175.900 -0.347 0.000 1.146 21 Y CA 1.868 59.766 58.100 -0.337 0.000 1.182 21 Y CB -0.482 37.558 38.460 -0.700 0.000 0.983 21 Y HN 0.290 nan 8.280 nan 0.000 0.524 22 A N 0.086 122.853 122.820 -0.088 0.000 1.902 22 A HA -0.208 4.113 4.320 0.001 0.000 0.217 22 A C 2.216 179.666 177.584 -0.225 0.000 1.181 22 A CA 1.940 53.963 52.037 -0.023 0.000 0.623 22 A CB -0.515 18.717 19.000 0.388 0.000 0.818 22 A HN 0.497 nan 8.150 nan 0.000 0.443 23 K N -0.523 119.761 120.400 -0.193 0.000 2.097 23 K HA -0.159 4.162 4.320 0.001 0.000 0.205 23 K C 2.247 178.714 176.600 -0.222 0.000 1.050 23 K CA 1.561 57.726 56.287 -0.203 0.000 0.938 23 K CB -0.168 32.253 32.500 -0.131 0.000 0.718 23 K HN 0.694 nan 8.250 nan 0.000 0.442 24 R N 0.597 120.941 120.500 -0.261 0.000 2.240 24 R HA -0.002 4.339 4.340 0.001 0.000 0.203 24 R C 1.431 177.543 176.300 -0.314 0.000 1.011 24 R CA 1.509 57.456 56.100 -0.255 0.000 1.007 24 R CB -0.247 29.910 30.300 -0.238 0.000 0.911 24 R HN 0.082 nan 8.270 nan 0.000 0.468 25 T N -2.731 111.570 114.554 -0.422 0.000 3.037 25 T HA 0.111 4.461 4.350 0.001 0.000 0.251 25 T C -0.333 174.220 174.700 -0.245 0.000 1.079 25 T CA 0.151 62.015 62.100 -0.394 0.000 1.067 25 T CB -0.096 68.426 68.868 -0.576 0.000 0.948 25 T HN 0.230 nan 8.240 nan 0.000 0.496 26 D N 1.842 122.089 120.400 -0.255 0.000 2.778 26 D HA -0.102 4.538 4.640 0.001 0.000 0.246 26 D C -0.147 176.009 176.300 -0.240 0.000 1.107 26 D CA 1.206 55.068 54.000 -0.230 0.000 0.732 26 D CB -1.657 39.090 40.800 -0.089 0.000 1.055 26 D HN 0.802 nan 8.370 nan 0.000 0.429 27 T N -2.340 111.988 114.554 -0.377 0.000 2.903 27 T HA 0.737 5.087 4.350 0.001 0.000 0.299 27 T C -0.673 173.822 174.700 -0.342 0.000 1.093 27 T CA -0.872 61.121 62.100 -0.178 0.000 1.002 27 T CB 1.753 70.658 68.868 0.061 0.000 1.127 27 T HN 0.047 nan 8.240 nan 0.000 0.488 28 Y N 0.209 120.641 120.300 0.220 0.000 2.409 28 Y HA 0.565 5.115 4.550 0.000 0.000 0.343 28 Y C 0.360 176.481 175.900 0.368 0.000 0.973 28 Y CA -1.587 56.654 58.100 0.235 0.000 1.064 28 Y CB 1.366 39.899 38.460 0.123 0.000 1.207 28 Y HN 0.683 nan 8.280 nan 0.000 0.452 29 F N 0.967 121.029 119.950 0.187 0.000 2.586 29 F HA -0.021 4.507 4.527 0.001 0.000 0.344 29 F C 1.206 177.066 175.800 0.100 0.000 1.188 29 F CA -0.454 57.600 58.000 0.091 0.000 1.359 29 F CB 0.399 39.435 39.000 0.060 0.000 1.129 29 F HN 0.461 nan 8.300 nan 0.000 0.609 30 C N 2.776 122.193 119.300 0.195 0.000 2.665 30 C HA -0.016 4.444 4.460 0.001 0.000 0.416 30 C C 1.918 177.002 174.990 0.157 0.000 1.305 30 C CA 0.126 59.231 59.018 0.147 0.000 1.903 30 C CB -0.140 27.641 27.740 0.067 0.000 2.704 30 C HN 0.993 nan 8.230 nan 0.000 0.629 31 S N 1.837 117.618 115.700 0.135 0.000 2.419 31 S HA -0.135 4.336 4.470 0.001 0.000 0.233 31 S C 0.469 175.118 174.600 0.082 0.000 1.016 31 S CA 1.260 59.516 58.200 0.093 0.000 0.974 31 S CB -0.300 62.933 63.200 0.056 0.000 0.786 31 S HN 0.915 nan 8.310 nan 0.000 0.492 32 D N 1.000 121.456 120.400 0.093 0.000 2.456 32 D HA 0.303 4.943 4.640 0.001 0.000 0.219 32 D C 0.801 177.141 176.300 0.066 0.000 1.126 32 D CA -0.403 53.641 54.000 0.073 0.000 0.890 32 D CB 0.408 41.254 40.800 0.076 0.000 1.025 32 D HN 0.246 nan 8.370 nan 0.000 0.511 33 L N 2.419 123.685 121.223 0.072 0.000 2.362 33 L HA -0.126 4.214 4.340 0.001 0.000 0.219 33 L C 2.371 179.268 176.870 0.044 0.000 1.134 33 L CA 0.830 55.720 54.840 0.083 0.000 0.807 33 L CB -0.374 41.749 42.059 0.107 0.000 0.927 33 L HN 0.360 nan 8.230 nan 0.000 0.447 34 S N -0.964 114.755 115.700 0.030 0.000 2.423 34 S HA -0.100 4.370 4.470 0.001 0.000 0.231 34 S C 1.868 176.463 174.600 -0.008 0.000 1.014 34 S CA 0.832 59.040 58.200 0.013 0.000 0.965 34 S CB -0.495 62.713 63.200 0.014 0.000 0.785 34 S HN 0.173 nan 8.310 nan 0.000 0.495 35 V N 2.241 122.148 119.914 -0.012 0.000 2.244 35 V HA -0.163 3.958 4.120 0.001 0.000 0.244 35 V C 2.926 178.970 176.094 -0.084 0.000 1.042 35 V CA 2.355 64.628 62.300 -0.044 0.000 1.006 35 V CB -1.591 30.208 31.823 -0.039 0.000 0.641 35 V HN 0.573 nan 8.190 nan 0.000 0.446 36 T N 0.642 115.139 114.554 -0.096 0.000 2.665 36 T HA -0.257 4.094 4.350 0.001 0.000 0.268 36 T C 2.052 176.659 174.700 -0.155 0.000 1.035 36 T CA 1.856 63.838 62.100 -0.196 0.000 1.151 36 T CB -0.568 68.185 68.868 -0.192 0.000 0.862 36 T HN 0.579 nan 8.240 nan 0.000 0.438 37 A N 0.754 123.536 122.820 -0.063 0.000 1.917 37 A HA -0.094 4.227 4.320 0.001 0.000 0.219 37 A C 2.606 180.165 177.584 -0.041 0.000 1.182 37 A CA 1.606 53.624 52.037 -0.031 0.000 0.633 37 A CB -1.042 17.958 19.000 0.001 0.000 0.819 37 A HN 0.380 nan 8.150 nan 0.000 0.448 38 V N -0.516 119.369 119.914 -0.049 0.000 2.358 38 V HA -0.196 3.924 4.120 0.001 0.000 0.246 38 V C 2.583 178.649 176.094 -0.047 0.000 1.047 38 V CA 1.839 64.114 62.300 -0.042 0.000 1.035 38 V CB -0.510 31.289 31.823 -0.040 0.000 0.658 38 V HN 0.393 nan 8.190 nan 0.000 0.452 39 V N 0.096 119.962 119.914 -0.080 0.000 2.295 39 V HA -0.256 3.864 4.120 0.001 0.000 0.246 39 V C 2.176 178.239 176.094 -0.051 0.000 1.049 39 V CA 2.245 64.496 62.300 -0.081 0.000 1.024 39 V CB -0.544 31.182 31.823 -0.162 0.000 0.648 39 V HN 0.442 nan 8.190 nan 0.000 0.447 40 I N -0.342 120.180 120.570 -0.079 0.000 2.286 40 I HA -0.194 3.976 4.170 0.001 0.000 0.248 40 I C 2.706 178.832 176.117 0.016 0.000 1.115 40 I CA 1.408 62.694 61.300 -0.023 0.000 1.392 40 I CB -0.434 37.543 38.000 -0.037 0.000 1.065 40 I HN 0.312 nan 8.210 nan 0.000 0.418 41 E N 1.274 121.473 120.200 -0.002 0.000 2.077 41 E HA -0.168 4.182 4.350 0.001 0.000 0.193 41 E C 2.250 178.848 176.600 -0.003 0.000 0.989 41 E CA 1.529 57.929 56.400 -0.000 0.000 0.800 41 E CB -0.297 29.397 29.700 -0.010 0.000 0.746 41 E HN 0.506 nan 8.360 nan 0.000 0.452 42 G N 1.071 109.872 108.800 0.002 0.000 2.418 42 G HA2 -0.209 3.752 3.960 0.001 0.000 0.217 42 G HA3 -0.209 3.752 3.960 0.001 0.000 0.217 42 G C 1.805 176.760 174.900 0.092 0.000 1.158 42 G CA 0.690 45.798 45.100 0.013 0.000 0.771 42 G HN 0.229 nan 8.290 nan 0.000 0.545 43 L N 0.750 122.045 121.223 0.119 0.000 2.046 43 L HA -0.053 4.287 4.340 0.001 0.000 0.208 43 L C 3.383 180.320 176.870 0.111 0.000 1.077 43 L CA 1.054 55.987 54.840 0.154 0.000 0.747 43 L CB -0.429 41.710 42.059 0.133 0.000 0.896 43 L HN 0.288 nan 8.230 nan 0.000 0.432 44 A N 0.145 123.004 122.820 0.065 0.000 1.902 44 A HA -0.186 4.135 4.320 0.001 0.000 0.217 44 A C 2.423 180.016 177.584 0.015 0.000 1.181 44 A CA 1.428 53.490 52.037 0.040 0.000 0.623 44 A CB -0.424 18.596 19.000 0.033 0.000 0.818 44 A HN 0.316 nan 8.150 nan 0.000 0.443 45 R N -1.420 119.064 120.500 -0.025 0.000 2.066 45 R HA -0.091 4.249 4.340 0.001 0.000 0.232 45 R C 2.228 178.481 176.300 -0.078 0.000 1.131 45 R CA 1.367 57.418 56.100 -0.083 0.000 0.955 45 R CB -0.524 29.680 30.300 -0.160 0.000 0.851 45 R HN 0.625 nan 8.270 nan 0.000 0.432 46 H N 0.983 120.058 119.070 0.008 0.000 2.267 46 H HA -0.154 4.403 4.556 0.001 0.000 0.297 46 H C 2.101 177.420 175.328 -0.015 0.000 1.080 46 H CA 1.917 57.965 56.048 0.001 0.000 1.278 46 H CB -0.249 29.518 29.762 0.008 0.000 1.365 46 H HN 0.010 nan 8.280 nan 0.000 0.489 47 K N 1.384 121.854 120.400 0.116 0.000 2.052 47 K HA -0.223 4.098 4.320 0.001 0.000 0.215 47 K C 2.037 178.650 176.600 0.022 0.000 1.053 47 K CA 2.156 58.467 56.287 0.040 0.000 0.934 47 K CB -0.262 32.248 32.500 0.017 0.000 0.717 47 K HN 0.367 nan 8.250 nan 0.000 0.450 48 E N -0.083 120.127 120.200 0.017 0.000 2.023 48 E HA -0.245 4.106 4.350 0.001 0.000 0.196 48 E C 1.987 178.591 176.600 0.006 0.000 1.003 48 E CA 1.963 58.366 56.400 0.005 0.000 0.809 48 E CB -0.175 29.524 29.700 -0.003 0.000 0.755 48 E HN 0.761 nan 8.360 nan 0.000 0.449 49 E N -0.359 119.847 120.200 0.010 0.000 2.385 49 E HA -0.068 4.283 4.350 0.001 0.000 0.194 49 E C 1.398 178.010 176.600 0.021 0.000 1.013 49 E CA 0.517 56.923 56.400 0.011 0.000 0.866 49 E CB 0.283 29.985 29.700 0.004 0.000 0.832 49 E HN 0.098 nan 8.360 nan 0.000 0.500 50 L N -0.929 120.312 121.223 0.030 0.000 2.730 50 L HA 0.450 4.790 4.340 0.001 0.000 0.236 50 L C 1.646 178.514 176.870 -0.004 0.000 1.061 50 L CA 1.159 56.009 54.840 0.017 0.000 0.898 50 L CB 1.025 43.102 42.059 0.029 0.000 1.270 50 L HN 0.378 nan 8.230 nan 0.000 0.500 51 G N -1.390 107.409 108.800 -0.002 0.000 2.253 51 G HA2 -0.204 3.756 3.960 0.001 0.000 0.209 51 G HA3 -0.204 3.756 3.960 0.001 0.000 0.209 51 G C 0.349 175.232 174.900 -0.028 0.000 0.997 51 G CA 0.175 45.266 45.100 -0.016 0.000 0.640 51 G HN 0.282 nan 8.290 nan 0.000 0.496 52 S N 1.137 116.819 115.700 -0.030 0.000 2.595 52 S HA 0.695 5.165 4.470 0.001 0.000 0.281 52 S C -3.095 171.483 174.600 -0.037 0.000 1.117 52 S CA -1.060 57.109 58.200 -0.053 0.000 0.873 52 S CB 3.155 66.313 63.200 -0.069 0.000 1.108 52 S HN 0.145 nan 8.310 nan 0.000 0.477 53 P HA 0.200 nan 4.420 nan 0.000 0.225 53 P C -0.504 176.783 177.300 -0.021 0.000 1.813 53 P CA -0.209 62.878 63.100 -0.021 0.000 1.013 53 P CB -0.284 31.366 31.700 -0.082 0.000 1.961 54 L N 1.765 122.943 121.223 -0.076 0.000 2.499 54 L HA 0.031 4.371 4.340 0.001 0.000 0.273 54 L C 0.945 177.731 176.870 -0.141 0.000 1.195 54 L CA -0.078 54.650 54.840 -0.188 0.000 0.882 54 L CB 0.455 42.237 42.059 -0.461 0.000 1.133 54 L HN 0.311 nan 8.230 nan 0.000 0.483 55 C N 7.776 127.113 119.300 0.062 0.000 2.465 55 C HA 0.042 4.503 4.460 0.001 0.000 0.402 55 C C -0.701 174.342 174.990 0.088 0.000 1.448 55 C CA -1.058 58.042 59.018 0.136 0.000 1.589 55 C CB -0.028 27.851 27.740 0.231 0.000 2.535 55 C HN 0.670 nan 8.230 nan 0.000 0.600 56 P HA 0.135 nan 4.420 nan 0.000 0.245 56 P C 0.378 177.730 177.300 0.087 0.000 1.203 56 P CA 0.667 63.902 63.100 0.225 0.000 0.792 56 P CB -0.107 31.725 31.700 0.220 0.000 0.997 57 C N 1.277 120.585 119.300 0.013 0.000 2.306 57 C HA 0.407 4.867 4.460 0.001 0.000 0.341 57 C C 0.888 175.792 174.990 -0.143 0.000 1.381 57 C CA -0.351 58.653 59.018 -0.022 0.000 1.784 57 C CB -1.728 26.036 27.740 0.040 0.000 2.555 57 C HN 0.145 nan 8.230 nan 0.000 0.565 58 R N -0.712 119.603 120.500 -0.308 0.000 2.831 58 R HA 0.450 4.791 4.340 0.001 0.000 0.266 58 R C -1.319 174.579 176.300 -0.670 0.000 1.051 58 R CA -0.782 54.974 56.100 -0.573 0.000 0.943 58 R CB 1.395 31.128 30.300 -0.944 0.000 1.228 58 R HN 0.419 nan 8.270 nan 0.000 0.467 59 H N 0.111 118.714 119.070 -0.779 0.000 2.524 59 H HA 0.474 5.030 4.556 0.001 0.000 0.353 59 H C -1.544 173.339 175.328 -0.742 0.000 1.136 59 H CA -0.420 55.245 56.048 -0.638 0.000 1.193 59 H CB 0.960 30.544 29.762 -0.297 0.000 1.558 59 H HN 0.414 nan 8.280 nan 0.000 0.515 60 Y N 2.540 122.373 120.300 -0.779 0.000 2.409 60 Y HA 0.217 4.767 4.550 0.001 0.000 0.343 60 Y C 0.999 176.570 175.900 -0.548 0.000 0.973 60 Y CA -0.855 56.957 58.100 -0.480 0.000 1.064 60 Y CB 1.791 40.089 38.460 -0.270 0.000 1.207 60 Y HN 0.659 nan 8.280 nan 0.000 0.452 61 E N 0.777 120.934 120.200 -0.072 0.000 2.112 61 E HA -0.110 4.240 4.350 0.001 0.000 0.190 61 E C -0.224 176.380 176.600 0.007 0.000 0.979 61 E CA 1.075 57.473 56.400 -0.002 0.000 0.814 61 E CB 0.345 30.076 29.700 0.051 0.000 0.762 61 E HN 0.551 nan 8.360 nan 0.000 0.460 62 D N -0.017 120.397 120.400 0.022 0.000 2.330 62 D HA 0.130 4.771 4.640 0.001 0.000 0.249 62 D C 0.438 176.722 176.300 -0.028 0.000 1.306 62 D CA -0.171 53.832 54.000 0.005 0.000 0.956 62 D CB 0.755 41.559 40.800 0.006 0.000 1.261 62 D HN -0.222 nan 8.370 nan 0.000 0.544 63 K N 1.294 121.668 120.400 -0.044 0.000 2.009 63 K HA -0.155 4.166 4.320 0.001 0.000 0.210 63 K C 1.506 178.024 176.600 -0.137 0.000 1.049 63 K CA 1.418 57.619 56.287 -0.144 0.000 0.929 63 K CB 0.323 32.783 32.500 -0.066 0.000 0.714 63 K HN 0.441 nan 8.250 nan 0.000 0.440 64 E N 0.154 120.314 120.200 -0.067 0.000 2.097 64 E HA -0.244 4.106 4.350 0.001 0.000 0.196 64 E C 1.967 178.535 176.600 -0.054 0.000 1.000 64 E CA 1.325 57.694 56.400 -0.051 0.000 0.804 64 E CB -0.159 29.525 29.700 -0.026 0.000 0.740 64 E HN 0.368 nan 8.360 nan 0.000 0.454 65 A N 1.352 124.144 122.820 -0.047 0.000 1.929 65 A HA -0.158 4.163 4.320 0.001 0.000 0.216 65 A C 2.005 179.563 177.584 -0.043 0.000 1.176 65 A CA 0.864 52.881 52.037 -0.034 0.000 0.628 65 A CB -0.147 18.843 19.000 -0.017 0.000 0.816 65 A HN 0.045 nan 8.150 nan 0.000 0.444 66 E N 0.085 120.238 120.200 -0.077 0.000 2.085 66 E HA -0.150 4.201 4.350 0.001 0.000 0.194 66 E C 2.165 178.713 176.600 -0.088 0.000 0.994 66 E CA 1.343 57.689 56.400 -0.088 0.000 0.801 66 E CB -0.662 28.866 29.700 -0.286 0.000 0.743 66 E HN 0.355 nan 8.360 nan 0.000 0.453 67 V N 1.639 121.477 119.914 -0.128 0.000 2.324 67 V HA -0.277 3.844 4.120 0.001 0.000 0.250 67 V C 2.177 178.237 176.094 -0.056 0.000 1.060 67 V CA 1.997 64.238 62.300 -0.097 0.000 1.042 67 V CB -0.318 31.450 31.823 -0.091 0.000 0.650 67 V HN 0.244 nan 8.190 nan 0.000 0.450 68 K N -0.463 119.911 120.400 -0.043 0.000 2.400 68 K HA -0.007 4.314 4.320 0.001 0.000 0.194 68 K C 1.877 178.467 176.600 -0.017 0.000 1.033 68 K CA 0.494 56.764 56.287 -0.029 0.000 1.021 68 K CB -0.158 32.327 32.500 -0.025 0.000 0.808 68 K HN 0.472 nan 8.250 nan 0.000 0.505 69 N N 1.205 119.901 118.700 -0.006 0.000 2.415 69 N HA -0.118 4.623 4.740 0.001 0.000 0.176 69 N C 0.241 175.766 175.510 0.026 0.000 1.042 69 N CA 1.640 54.698 53.050 0.013 0.000 0.902 69 N CB 0.319 38.821 38.487 0.026 0.000 0.986 69 N HN 0.193 nan 8.380 nan 0.000 0.447 70 T N -3.040 111.521 114.554 0.012 0.000 6.157 70 T HA -0.255 4.095 4.350 0.001 0.000 0.281 70 T C 0.653 175.341 174.700 -0.020 0.000 2.039 70 T CA 1.176 63.268 62.100 -0.014 0.000 3.312 70 T CB -2.878 65.966 68.868 -0.039 0.000 1.589 70 T HN 0.308 nan 8.240 nan 0.000 1.129 71 F N 0.546 120.411 119.950 -0.142 0.000 2.102 71 F HA 0.279 4.807 4.527 0.001 0.000 0.298 71 F C 1.592 177.164 175.800 -0.379 0.000 1.105 71 F CA 1.512 59.332 58.000 -0.301 0.000 1.239 71 F CB -0.147 38.616 39.000 -0.395 0.000 0.991 71 F HN 0.443 nan 8.300 nan 0.000 0.474 72 W N 1.143 122.524 121.300 0.135 0.000 3.391 72 W HA 0.181 4.841 4.660 0.001 0.000 0.372 72 W C -0.070 176.419 176.519 -0.050 0.000 1.171 72 W CA -0.684 56.695 57.345 0.057 0.000 1.862 72 W CB -0.573 29.019 29.460 0.220 0.000 1.048 72 W HN -0.233 nan 8.180 nan 0.000 0.726 73 N N 0.954 119.678 118.700 0.040 0.000 2.420 73 N HA 0.028 4.769 4.740 0.001 0.000 0.262 73 N C -0.349 175.136 175.510 -0.043 0.000 1.144 73 N CA -0.106 52.929 53.050 -0.025 0.000 0.952 73 N CB 0.709 39.151 38.487 -0.075 0.000 1.081 73 N HN -0.076 nan 8.380 nan 0.000 0.480 74 C N 5.809 125.104 119.300 -0.007 0.000 2.651 74 C HA 0.173 4.633 4.460 0.001 0.000 0.410 74 C C -1.889 173.032 174.990 -0.114 0.000 1.372 74 C CA -1.169 57.871 59.018 0.036 0.000 1.707 74 C CB -0.683 27.151 27.740 0.156 0.000 2.501 74 C HN 0.561 nan 8.230 nan 0.000 0.598 75 P HA 0.232 nan 4.420 nan 0.000 0.287 75 P C 0.162 177.399 177.300 -0.105 0.000 1.307 75 P CA -0.272 62.765 63.100 -0.104 0.000 0.777 75 P CB -0.031 31.385 31.700 -0.474 0.000 0.883 76 C N 1.946 121.218 119.300 -0.048 0.000 2.775 76 C HA 0.037 4.498 4.460 0.001 0.000 0.391 76 C C 2.158 176.926 174.990 -0.369 0.000 1.295 76 C CA -0.453 58.437 59.018 -0.214 0.000 2.119 76 C CB -0.994 26.717 27.740 -0.048 0.000 2.705 76 C HN 0.481 nan 8.230 nan 0.000 0.710 77 V N 2.861 122.316 119.914 -0.766 0.000 2.287 77 V HA -0.122 3.998 4.120 0.001 0.000 0.248 77 V C -0.074 175.777 176.094 -0.406 0.000 1.053 77 V CA 2.607 64.502 62.300 -0.675 0.000 1.027 77 V CB -1.939 29.251 31.823 -1.055 0.000 0.646 77 V HN 0.772 nan 8.190 nan 0.000 0.447 78 P HA -0.197 nan 4.420 nan 0.000 0.216 78 P C 1.866 179.154 177.300 -0.019 0.000 1.150 78 P CA 1.553 64.584 63.100 -0.115 0.000 0.843 78 P CB -0.133 31.564 31.700 -0.004 0.000 0.787 79 M N -0.527 119.073 119.600 0.000 0.000 2.067 79 M HA -0.124 4.356 4.480 0.001 0.000 0.260 79 M C 2.062 178.400 176.300 0.062 0.000 1.069 79 M CA 1.853 57.205 55.300 0.085 0.000 1.117 79 M CB -0.868 31.822 32.600 0.149 0.000 1.334 79 M HN -0.281 nan 8.290 nan 0.000 0.407 80 R N -0.404 120.101 120.500 0.009 0.000 2.105 80 R HA -0.143 4.198 4.340 0.001 0.000 0.239 80 R C 2.132 178.434 176.300 0.003 0.000 1.135 80 R CA 1.877 57.994 56.100 0.028 0.000 0.967 80 R CB -0.313 29.974 30.300 -0.021 0.000 0.861 80 R HN 0.598 nan 8.270 nan 0.000 0.442 81 E N -0.491 119.694 120.200 -0.025 0.000 2.079 81 E HA 0.011 4.361 4.350 0.001 0.000 0.191 81 E C 1.710 178.313 176.600 0.005 0.000 0.961 81 E CA 0.415 56.806 56.400 -0.016 0.000 0.823 81 E CB 0.314 29.997 29.700 -0.029 0.000 0.789 81 E HN 0.200 nan 8.360 nan 0.000 0.459 82 R N 0.372 120.881 120.500 0.015 0.000 2.397 82 R HA 0.189 4.529 4.340 0.001 0.000 0.241 82 R C 0.410 176.742 176.300 0.053 0.000 0.914 82 R CA -0.032 56.089 56.100 0.035 0.000 1.071 82 R CB 0.441 30.768 30.300 0.044 0.000 1.116 82 R HN -0.031 nan 8.270 nan 0.000 0.524 83 K N 1.634 122.069 120.400 0.058 0.000 3.209 83 K HA -0.181 4.139 4.320 0.001 0.000 0.289 83 K C -1.219 175.453 176.600 0.121 0.000 1.191 83 K CA 0.831 57.169 56.287 0.084 0.000 0.851 83 K CB -0.827 31.708 32.500 0.058 0.000 1.242 83 K HN 0.318 nan 8.250 nan 0.000 0.480 84 E N 0.709 120.984 120.200 0.124 0.000 2.130 84 E HA 0.173 4.523 4.350 0.001 0.000 0.284 84 E C -0.589 176.130 176.600 0.199 0.000 1.018 84 E CA -0.361 56.131 56.400 0.153 0.000 0.817 84 E CB 1.357 31.145 29.700 0.147 0.000 1.078 84 E HN 0.292 nan 8.360 nan 0.000 0.396 85 C N 4.757 124.182 119.300 0.209 0.000 2.294 85 C HA 0.257 4.717 4.460 0.001 0.000 0.319 85 C C 1.255 176.346 174.990 0.168 0.000 1.164 85 C CA -0.506 58.649 59.018 0.228 0.000 1.497 85 C CB -0.806 27.096 27.740 0.269 0.000 2.061 85 C HN 0.970 nan 8.230 nan 0.000 0.438 86 H N 2.255 121.387 119.070 0.104 0.000 2.457 86 H HA -0.038 4.518 4.556 0.001 0.000 0.294 86 H C 1.834 177.150 175.328 -0.021 0.000 1.064 86 H CA 2.488 58.560 56.048 0.040 0.000 1.330 86 H CB 0.257 30.044 29.762 0.043 0.000 1.395 86 H HN 0.803 nan 8.280 nan 0.000 0.541 87 C N -0.019 119.262 119.300 -0.033 0.000 2.522 87 C HA 0.104 4.564 4.460 0.001 0.000 0.271 87 C C 1.440 176.320 174.990 -0.183 0.000 1.425 87 C CA 0.629 59.572 59.018 -0.124 0.000 1.751 87 C CB -1.351 26.344 27.740 -0.076 0.000 1.775 87 C HN 0.770 nan 8.230 nan 0.000 0.557 88 M N -1.360 118.146 119.600 -0.157 0.000 2.872 88 M HA -0.228 4.252 4.480 0.001 0.000 0.200 88 M C 0.893 177.080 176.300 -0.189 0.000 0.582 88 M CA 0.248 55.466 55.300 -0.137 0.000 0.706 88 M CB -1.382 31.117 32.600 -0.169 0.000 2.560 88 M HN 0.424 nan 8.290 nan 0.000 0.476 89 L N -0.211 120.814 121.223 -0.329 0.000 2.095 89 L HA 0.211 4.552 4.340 0.001 0.000 0.204 89 L C 0.413 176.844 176.870 -0.732 0.000 1.080 89 L CA 1.966 56.396 54.840 -0.682 0.000 0.759 89 L CB 0.117 41.596 42.059 -0.967 0.000 0.914 89 L HN 0.256 nan 8.230 nan 0.000 0.439 90 F N 1.007 120.952 119.950 -0.008 0.000 2.366 90 F HA 0.465 4.993 4.527 0.001 0.000 0.366 90 F C -0.623 175.231 175.800 0.091 0.000 1.096 90 F CA -0.774 57.265 58.000 0.066 0.000 1.060 90 F CB 0.671 39.737 39.000 0.109 0.000 1.282 90 F HN -0.262 nan 8.300 nan 0.000 0.450 91 L N 2.759 124.144 121.223 0.269 0.000 2.329 91 L HA 0.509 4.849 4.340 0.001 0.000 0.279 91 L C 0.483 177.503 176.870 0.250 0.000 1.014 91 L CA -0.973 54.002 54.840 0.225 0.000 0.814 91 L CB 2.056 44.237 42.059 0.204 0.000 1.257 91 L HN 0.576 nan 8.230 nan 0.000 0.424 92 T N -0.870 113.804 114.554 0.201 0.000 2.932 92 T HA 0.101 4.452 4.350 0.001 0.000 0.312 92 T C -1.525 173.313 174.700 0.229 0.000 1.071 92 T CA -1.223 60.993 62.100 0.193 0.000 1.128 92 T CB 0.631 69.580 68.868 0.135 0.000 0.984 92 T HN 0.472 nan 8.240 nan 0.000 0.549 93 P HA -0.127 nan 4.420 nan 0.000 0.218 93 P C 0.706 178.046 177.300 0.067 0.000 1.146 93 P CA 1.217 64.419 63.100 0.169 0.000 0.813 93 P CB -0.063 31.724 31.700 0.146 0.000 0.778 94 D N -1.668 118.781 120.400 0.082 0.000 2.538 94 D HA 0.017 4.658 4.640 0.001 0.000 0.234 94 D C 0.082 176.424 176.300 0.070 0.000 1.191 94 D CA -0.328 53.705 54.000 0.055 0.000 0.828 94 D CB -0.877 39.953 40.800 0.050 0.000 0.981 94 D HN 0.133 nan 8.370 nan 0.000 0.490 95 N N 0.818 119.574 118.700 0.094 0.000 2.473 95 N HA 0.027 4.768 4.740 0.001 0.000 0.291 95 N C 0.106 175.670 175.510 0.091 0.000 1.083 95 N CA -0.471 52.654 53.050 0.124 0.000 0.951 95 N CB 1.775 40.365 38.487 0.172 0.000 1.164 95 N HN -0.187 nan 8.380 nan 0.000 0.480 96 D N 1.683 122.134 120.400 0.084 0.000 2.178 96 D HA -0.096 4.544 4.640 0.001 0.000 0.201 96 D C 0.786 176.947 176.300 -0.232 0.000 0.980 96 D CA 1.421 55.355 54.000 -0.110 0.000 0.842 96 D CB 0.038 40.701 40.800 -0.228 0.000 0.948 96 D HN 0.515 nan 8.370 nan 0.000 0.472 97 F N 0.334 120.294 119.950 0.018 0.000 2.693 97 F HA 0.364 4.891 4.527 0.001 0.000 0.303 97 F C 1.015 176.833 175.800 0.031 0.000 1.097 97 F CA -0.438 57.572 58.000 0.015 0.000 1.330 97 F CB -0.016 38.986 39.000 0.004 0.000 1.067 97 F HN -0.217 nan 8.300 nan 0.000 0.565 98 A N 0.340 123.262 122.820 0.170 0.000 2.327 98 A HA 0.661 4.982 4.320 0.001 0.000 0.283 98 A C 0.839 178.469 177.584 0.078 0.000 1.127 98 A CA 0.176 52.302 52.037 0.149 0.000 0.810 98 A CB 0.041 19.138 19.000 0.161 0.000 1.066 98 A HN 0.331 nan 8.150 nan 0.000 0.492 99 G N -0.087 108.771 108.800 0.096 0.000 2.882 99 G HA2 0.447 4.408 3.960 0.001 0.000 0.164 99 G HA3 0.447 4.408 3.960 0.001 0.000 0.164 99 G C -0.202 174.661 174.900 -0.062 0.000 1.429 99 G CA 0.407 45.525 45.100 0.030 0.000 1.059 99 G HN 0.696 nan 8.290 nan 0.000 0.581 100 D N -1.227 119.129 120.400 -0.073 0.000 2.525 100 D HA 0.424 5.065 4.640 0.001 0.000 0.231 100 D C 0.818 177.144 176.300 0.044 0.000 1.216 100 D CA 0.069 53.935 54.000 -0.223 0.000 0.813 100 D CB 0.584 41.233 40.800 -0.252 0.000 1.108 100 D HN 0.513 nan 8.370 nan 0.000 0.524 101 A N 0.618 123.489 122.820 0.086 0.000 2.371 101 A HA 0.406 4.726 4.320 0.001 0.000 0.257 101 A C 0.587 178.151 177.584 -0.034 0.000 1.089 101 A CA -0.205 51.853 52.037 0.036 0.000 0.794 101 A CB 0.739 19.738 19.000 -0.000 0.000 1.029 101 A HN 0.169 nan 8.150 nan 0.000 0.488 102 Q N -0.012 119.632 119.800 -0.260 0.000 2.127 102 Q HA 0.157 4.497 4.340 0.001 0.000 0.222 102 Q C -1.054 174.377 176.000 -0.948 0.000 0.794 102 Q CA 0.036 55.452 55.803 -0.644 0.000 1.010 102 Q CB 0.708 29.252 28.738 -0.323 0.000 1.170 102 Q HN 0.879 nan 8.270 nan 0.000 0.479 103 D N 0.281 120.313 120.400 -0.613 0.000 2.423 103 D HA 0.595 5.236 4.640 0.001 0.000 0.235 103 D C -1.366 174.841 176.300 -0.155 0.000 1.011 103 D CA -0.519 53.271 54.000 -0.350 0.000 0.963 103 D CB 2.437 43.150 40.800 -0.146 0.000 1.349 103 D HN -0.024 nan 8.370 nan 0.000 0.508 104 I N 0.524 121.120 120.570 0.044 0.000 2.644 104 I HA 0.398 4.568 4.170 0.001 0.000 0.291 104 I C -2.778 173.393 176.117 0.089 0.000 1.180 104 I CA -2.434 58.947 61.300 0.134 0.000 1.040 104 I CB 2.227 40.396 38.000 0.281 0.000 1.255 104 I HN 0.154 nan 8.210 nan 0.000 0.422 105 P HA 0.145 nan 4.420 nan 0.000 0.271 105 P C 0.281 177.613 177.300 0.055 0.000 1.216 105 P CA -0.327 62.803 63.100 0.049 0.000 0.776 105 P CB 0.626 32.348 31.700 0.038 0.000 0.881 106 M N 2.865 122.494 119.600 0.048 0.000 2.358 106 M HA -0.155 4.326 4.480 0.001 0.000 0.264 106 M C 1.595 177.917 176.300 0.036 0.000 1.064 106 M CA 1.725 57.052 55.300 0.045 0.000 1.093 106 M CB -0.877 31.747 32.600 0.040 0.000 1.401 106 M HN 0.421 nan 8.290 nan 0.000 0.440 107 E N -1.159 119.060 120.200 0.031 0.000 2.106 107 E HA -0.150 4.200 4.350 0.001 0.000 0.192 107 E C 1.416 178.031 176.600 0.026 0.000 0.984 107 E CA 1.676 58.091 56.400 0.025 0.000 0.806 107 E CB 0.022 29.735 29.700 0.022 0.000 0.750 107 E HN 0.578 nan 8.360 nan 0.000 0.458 108 T N 1.347 115.920 114.554 0.032 0.000 2.821 108 T HA -0.097 4.253 4.350 0.001 0.000 0.267 108 T C 1.913 176.632 174.700 0.031 0.000 1.046 108 T CA 0.667 62.787 62.100 0.033 0.000 1.139 108 T CB -0.118 68.776 68.868 0.044 0.000 0.871 108 T HN 0.130 nan 8.240 nan 0.000 0.454 109 L N 0.391 121.636 121.223 0.036 0.000 2.083 109 L HA -0.069 4.272 4.340 0.001 0.000 0.209 109 L C 2.704 179.587 176.870 0.020 0.000 1.083 109 L CA 1.226 56.084 54.840 0.030 0.000 0.752 109 L CB -0.274 41.808 42.059 0.038 0.000 0.899 109 L HN 0.169 nan 8.230 nan 0.000 0.433 110 E N -0.268 119.944 120.200 0.021 0.000 2.216 110 E HA -0.160 4.191 4.350 0.001 0.000 0.192 110 E C 2.017 178.625 176.600 0.012 0.000 0.988 110 E CA 0.598 57.007 56.400 0.015 0.000 0.834 110 E CB 0.142 29.852 29.700 0.016 0.000 0.772 110 E HN 0.378 nan 8.360 nan 0.000 0.479 111 E N -0.371 119.837 120.200 0.013 0.000 2.051 111 E HA -0.174 4.177 4.350 0.001 0.000 0.192 111 E C 2.070 178.675 176.600 0.007 0.000 0.991 111 E CA 1.761 58.167 56.400 0.010 0.000 0.799 111 E CB -0.061 29.646 29.700 0.013 0.000 0.748 111 E HN 0.314 nan 8.360 nan 0.000 0.449 112 V N -0.987 118.931 119.914 0.007 0.000 3.217 112 V HA -0.066 4.054 4.120 0.001 0.000 0.264 112 V C 1.780 177.874 176.094 -0.001 0.000 1.135 112 V CA 1.144 63.445 62.300 0.002 0.000 1.142 112 V CB -0.309 31.514 31.823 0.000 0.000 0.754 112 V HN 0.074 nan 8.190 nan 0.000 0.484 113 K N 1.111 121.511 120.400 0.001 0.000 2.057 113 K HA 0.118 4.439 4.320 0.001 0.000 0.206 113 K C 2.290 178.889 176.600 -0.003 0.000 1.050 113 K CA 1.555 57.841 56.287 -0.002 0.000 0.935 113 K CB -0.293 32.208 32.500 0.001 0.000 0.715 113 K HN 0.583 nan 8.250 nan 0.000 0.439 114 A N 0.444 123.264 122.820 -0.000 0.000 2.030 114 A HA 0.040 4.361 4.320 0.001 0.000 0.215 114 A C 1.387 178.970 177.584 -0.001 0.000 1.164 114 A CA 0.246 52.283 52.037 -0.000 0.000 0.697 114 A CB 0.023 19.024 19.000 0.002 0.000 0.827 114 A HN 0.193 nan 8.150 nan 0.000 0.457 115 S N 0.000 115.700 115.700 -0.000 0.000 2.498 115 S HA 0.000 4.470 4.470 0.001 0.000 0.327 115 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 115 S CB 0.000 63.201 63.200 0.001 0.000 0.593 115 S HN 0.000 nan 8.310 nan 0.000 0.517