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 2pvo_1_A DATA FIRST_RESID 8 DATA SEQUENCE NKTLAAMKNF AEQYAKRTDT YFCSDLSVTA VVIEGLARHK EELGSPLCPC DATA SEQUENCE RHYEDKEAEV KNTFWNCPCV PMRERKECHC MLFLTPDNDF AGDAQDIPME DATA SEQUENCE TLEEVKASMA 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.517 175.510 0.012 0.000 1.280 8 N CA 0.000 53.055 53.050 0.008 0.000 0.885 8 N CB 0.000 38.490 38.487 0.006 0.000 1.341 9 K N 0.581 120.989 120.400 0.013 0.000 2.211 9 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 9 K C 1.317 177.929 176.600 0.020 0.000 1.050 9 K CA 1.391 57.688 56.287 0.017 0.000 0.945 9 K CB 0.176 32.685 32.500 0.015 0.000 0.732 9 K HN 0.473 nan 8.250 nan 0.000 0.451 10 T N 1.788 116.351 114.554 0.016 0.000 2.777 10 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 10 T C 1.600 176.313 174.700 0.021 0.000 1.040 10 T CA 0.794 62.904 62.100 0.016 0.000 1.141 10 T CB -0.129 68.745 68.868 0.010 0.000 0.868 10 T HN 0.089 nan 8.240 nan 0.000 0.444 11 L N 1.412 122.646 121.223 0.019 0.000 2.191 11 L HA 0.088 4.427 4.340 -0.000 0.000 0.212 11 L C 2.341 179.231 176.870 0.035 0.000 1.103 11 L CA 1.489 56.341 54.840 0.020 0.000 0.769 11 L CB -1.064 41.002 42.059 0.011 0.000 0.908 11 L HN 0.194 nan 8.230 nan 0.000 0.438 12 A N -0.234 122.609 122.820 0.038 0.000 1.832 12 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 12 A C 2.498 180.126 177.584 0.074 0.000 1.200 12 A CA 1.822 53.890 52.037 0.050 0.000 0.610 12 A CB -1.397 17.628 19.000 0.042 0.000 0.842 12 A HN 0.529 nan 8.150 nan 0.000 0.444 13 A N -1.352 121.510 122.820 0.070 0.000 1.927 13 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 13 A C 2.166 179.834 177.584 0.141 0.000 1.185 13 A CA 2.652 54.745 52.037 0.094 0.000 0.639 13 A CB -0.576 18.463 19.000 0.064 0.000 0.820 13 A HN 0.472 nan 8.150 nan 0.000 0.451 14 M N -0.235 119.430 119.600 0.107 0.000 2.159 14 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 14 M C 1.965 178.389 176.300 0.206 0.000 1.063 14 M CA 1.954 57.336 55.300 0.136 0.000 1.110 14 M CB -0.637 32.002 32.600 0.066 0.000 1.374 14 M HN 0.550 nan 8.290 nan 0.000 0.411 15 K N -0.703 119.783 120.400 0.144 0.000 2.057 15 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 15 K C 1.577 178.293 176.600 0.194 0.000 1.050 15 K CA 1.292 57.663 56.287 0.140 0.000 0.935 15 K CB -0.135 32.421 32.500 0.095 0.000 0.715 15 K HN 0.368 nan 8.250 nan 0.000 0.439 16 N N 0.361 119.168 118.700 0.179 0.000 2.309 16 N HA -0.145 4.595 4.740 -0.000 0.000 0.182 16 N C 1.629 177.269 175.510 0.217 0.000 1.018 16 N CA 0.866 54.017 53.050 0.169 0.000 0.876 16 N CB -0.188 38.377 38.487 0.130 0.000 0.972 16 N HN 0.227 nan 8.380 nan 0.000 0.434 17 F N 2.020 122.054 119.950 0.139 0.000 2.128 17 F HA 0.033 4.560 4.527 -0.000 0.000 0.295 17 F C 2.264 178.234 175.800 0.284 0.000 1.100 17 F CA 1.074 59.174 58.000 0.167 0.000 1.260 17 F CB -0.465 38.610 39.000 0.124 0.000 1.009 17 F HN -0.027 nan 8.300 nan 0.000 0.476 18 A N 0.909 123.908 122.820 0.298 0.000 1.849 18 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 18 A C 2.127 179.988 177.584 0.461 0.000 1.202 18 A CA 2.290 54.548 52.037 0.369 0.000 0.629 18 A CB -1.251 17.911 19.000 0.270 0.000 0.834 18 A HN 0.609 nan 8.150 nan 0.000 0.447 19 E N -0.973 119.453 120.200 0.378 0.000 2.049 19 E HA -0.313 4.037 4.350 -0.000 0.000 0.198 19 E C 2.315 178.916 176.600 0.002 0.000 1.007 19 E CA 1.567 58.058 56.400 0.150 0.000 0.809 19 E CB -0.292 29.465 29.700 0.095 0.000 0.749 19 E HN 0.818 nan 8.360 nan 0.000 0.450 20 Q N -0.056 119.745 119.800 0.001 0.000 2.124 20 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 20 Q C 1.973 177.897 176.000 -0.126 0.000 0.977 20 Q CA 1.195 56.962 55.803 -0.060 0.000 0.850 20 Q CB -0.121 28.605 28.738 -0.020 0.000 0.901 20 Q HN 0.337 nan 8.270 nan 0.000 0.429 21 Y N 0.013 120.113 120.300 -0.333 0.000 2.242 21 Y HA -0.107 4.443 4.550 -0.000 0.000 0.291 21 Y C 2.030 177.774 175.900 -0.260 0.000 1.137 21 Y CA 1.296 59.126 58.100 -0.449 0.000 1.181 21 Y CB -0.289 37.592 38.460 -0.965 0.000 0.989 21 Y HN 0.244 nan 8.280 nan 0.000 0.527 22 A N 0.226 123.085 122.820 0.064 0.000 1.873 22 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 22 A C 2.188 179.608 177.584 -0.274 0.000 1.186 22 A CA 1.925 53.978 52.037 0.026 0.000 0.616 22 A CB -0.502 18.499 19.000 0.002 0.000 0.823 22 A HN 0.468 nan 8.150 nan 0.000 0.442 23 K N -0.506 119.727 120.400 -0.279 0.000 2.026 23 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 23 K C 2.150 178.594 176.600 -0.260 0.000 1.048 23 K CA 1.510 57.630 56.287 -0.279 0.000 0.929 23 K CB -0.208 32.170 32.500 -0.203 0.000 0.713 23 K HN 0.346 nan 8.250 nan 0.000 0.439 24 R N 0.311 120.646 120.500 -0.275 0.000 2.293 24 R HA -0.065 4.275 4.340 -0.000 0.000 0.219 24 R C 1.427 177.529 176.300 -0.331 0.000 1.091 24 R CA 1.554 57.486 56.100 -0.279 0.000 1.004 24 R CB -0.110 30.018 30.300 -0.286 0.000 0.865 24 R HN 0.374 nan 8.270 nan 0.000 0.469 25 T N -3.750 110.565 114.554 -0.398 0.000 3.091 25 T HA 0.115 4.465 4.350 -0.000 0.000 0.277 25 T C 0.042 174.606 174.700 -0.227 0.000 0.996 25 T CA -0.441 61.450 62.100 -0.348 0.000 0.897 25 T CB 0.415 68.977 68.868 -0.510 0.000 1.109 25 T HN 0.001 nan 8.240 nan 0.000 0.534 26 D N 2.144 122.392 120.400 -0.254 0.000 3.039 26 D HA -0.149 4.491 4.640 -0.000 0.000 0.222 26 D C 0.379 176.502 176.300 -0.295 0.000 1.179 26 D CA 1.733 55.579 54.000 -0.258 0.000 0.880 26 D CB -1.797 38.963 40.800 -0.067 0.000 1.115 26 D HN 0.795 nan 8.370 nan 0.000 0.416 27 T N -2.118 112.295 114.554 -0.235 0.000 2.882 27 T HA 0.517 4.867 4.350 -0.000 0.000 0.287 27 T C 0.056 174.608 174.700 -0.248 0.000 1.014 27 T CA -0.418 61.676 62.100 -0.010 0.000 1.049 27 T CB 1.442 70.449 68.868 0.232 0.000 1.001 27 T HN 0.032 nan 8.240 nan 0.000 0.525 28 Y N -0.375 120.023 120.300 0.163 0.000 2.524 28 Y HA 0.512 5.062 4.550 -0.000 0.000 0.344 28 Y C 0.206 176.275 175.900 0.283 0.000 1.012 28 Y CA -1.608 56.558 58.100 0.111 0.000 1.068 28 Y CB 1.557 40.055 38.460 0.063 0.000 1.249 28 Y HN 0.641 nan 8.280 nan 0.000 0.468 29 F N 1.095 121.142 119.950 0.161 0.000 2.418 29 F HA 0.160 4.686 4.527 -0.000 0.000 0.341 29 F C 0.979 176.829 175.800 0.083 0.000 1.120 29 F CA -0.902 57.131 58.000 0.055 0.000 1.232 29 F CB 0.622 39.628 39.000 0.011 0.000 1.175 29 F HN 0.455 nan 8.300 nan 0.000 0.569 30 C N 3.020 122.442 119.300 0.204 0.000 2.665 30 C HA -0.034 4.426 4.460 -0.000 0.000 0.416 30 C C 1.987 177.051 174.990 0.123 0.000 1.305 30 C CA 0.207 59.305 59.018 0.132 0.000 1.903 30 C CB 0.100 27.848 27.740 0.014 0.000 2.704 30 C HN 1.043 nan 8.230 nan 0.000 0.629 31 S N 1.643 117.412 115.700 0.115 0.000 2.400 31 S HA -0.186 4.284 4.470 -0.000 0.000 0.232 31 S C 0.582 175.214 174.600 0.053 0.000 1.025 31 S CA 1.635 59.888 58.200 0.088 0.000 0.993 31 S CB -0.387 62.864 63.200 0.086 0.000 0.808 31 S HN 0.925 nan 8.310 nan 0.000 0.478 32 D N 1.032 121.445 120.400 0.022 0.000 2.524 32 D HA 0.307 4.947 4.640 -0.000 0.000 0.222 32 D C 0.886 177.173 176.300 -0.023 0.000 1.142 32 D CA -0.309 53.685 54.000 -0.009 0.000 0.973 32 D CB -0.169 40.605 40.800 -0.043 0.000 1.025 32 D HN 0.278 nan 8.370 nan 0.000 0.519 33 L N 1.511 122.736 121.223 0.003 0.000 2.456 33 L HA -0.224 4.116 4.340 -0.000 0.000 0.225 33 L C 2.267 179.105 176.870 -0.052 0.000 1.142 33 L CA 1.086 55.920 54.840 -0.010 0.000 0.796 33 L CB -0.533 41.547 42.059 0.035 0.000 0.920 33 L HN 0.354 nan 8.230 nan 0.000 0.446 34 S N -1.206 114.464 115.700 -0.050 0.000 2.383 34 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 34 S C 1.873 176.418 174.600 -0.091 0.000 1.026 34 S CA 0.921 59.084 58.200 -0.061 0.000 0.981 34 S CB -0.499 62.670 63.200 -0.051 0.000 0.818 34 S HN 0.184 nan 8.310 nan 0.000 0.472 35 V N 1.899 121.749 119.914 -0.107 0.000 2.427 35 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 35 V C 2.812 178.802 176.094 -0.173 0.000 1.051 35 V CA 2.247 64.463 62.300 -0.139 0.000 1.048 35 V CB -1.136 30.592 31.823 -0.159 0.000 0.666 35 V HN 0.617 nan 8.190 nan 0.000 0.456 36 T N -0.197 114.243 114.554 -0.191 0.000 2.904 36 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 36 T C 1.932 176.478 174.700 -0.256 0.000 1.059 36 T CA 1.309 63.226 62.100 -0.305 0.000 1.137 36 T CB -0.192 68.437 68.868 -0.399 0.000 0.879 36 T HN 0.557 nan 8.240 nan 0.000 0.467 37 A N 1.215 123.938 122.820 -0.162 0.000 1.968 37 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 37 A C 2.523 180.042 177.584 -0.108 0.000 1.169 37 A CA 1.442 53.409 52.037 -0.117 0.000 0.638 37 A CB -0.683 18.273 19.000 -0.074 0.000 0.812 37 A HN 0.479 nan 8.150 nan 0.000 0.446 38 V N -3.212 116.635 119.914 -0.113 0.000 2.719 38 V HA -0.046 4.074 4.120 -0.000 0.000 0.252 38 V C 2.027 178.054 176.094 -0.112 0.000 1.065 38 V CA 1.609 63.849 62.300 -0.101 0.000 1.086 38 V CB -0.806 30.959 31.823 -0.096 0.000 0.700 38 V HN 0.139 nan 8.190 nan 0.000 0.467 39 V N 0.366 120.196 119.914 -0.140 0.000 2.667 39 V HA -0.044 4.076 4.120 -0.000 0.000 0.252 39 V C 2.350 178.379 176.094 -0.109 0.000 1.065 39 V CA 2.045 64.265 62.300 -0.133 0.000 1.083 39 V CB -0.264 31.449 31.823 -0.182 0.000 0.692 39 V HN 0.484 nan 8.190 nan 0.000 0.468 40 I N -0.339 120.157 120.570 -0.122 0.000 2.480 40 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 40 I C 2.513 178.600 176.117 -0.050 0.000 1.124 40 I CA 0.923 62.177 61.300 -0.076 0.000 1.444 40 I CB -0.193 37.754 38.000 -0.087 0.000 1.098 40 I HN 0.292 nan 8.210 nan 0.000 0.428 41 E N 1.771 121.932 120.200 -0.064 0.000 2.017 41 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 41 E C 2.182 178.740 176.600 -0.069 0.000 0.997 41 E CA 1.961 58.327 56.400 -0.055 0.000 0.804 41 E CB -0.631 29.034 29.700 -0.059 0.000 0.757 41 E HN 0.344 nan 8.360 nan 0.000 0.448 42 G N 0.502 109.244 108.800 -0.097 0.000 2.443 42 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 42 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 42 G C 1.643 176.448 174.900 -0.159 0.000 1.131 42 G CA 0.633 45.638 45.100 -0.158 0.000 0.775 42 G HN 0.304 nan 8.290 nan 0.000 0.547 43 L N 0.190 121.375 121.223 -0.063 0.000 2.056 43 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 43 L C 3.191 180.075 176.870 0.024 0.000 1.078 43 L CA 1.238 56.084 54.840 0.011 0.000 0.749 43 L CB -0.160 41.914 42.059 0.025 0.000 0.901 43 L HN 0.337 nan 8.230 nan 0.000 0.433 44 A N -0.708 122.111 122.820 -0.002 0.000 1.975 44 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 44 A C 2.163 179.754 177.584 0.011 0.000 1.170 44 A CA 0.544 52.585 52.037 0.007 0.000 0.656 44 A CB -0.314 18.688 19.000 0.003 0.000 0.821 44 A HN 0.292 nan 8.150 nan 0.000 0.449 45 R N -1.260 119.227 120.500 -0.021 0.000 2.328 45 R HA -0.064 4.276 4.340 -0.000 0.000 0.207 45 R C 1.466 177.788 176.300 0.037 0.000 1.056 45 R CA 1.004 57.092 56.100 -0.021 0.000 1.016 45 R CB -0.303 29.955 30.300 -0.070 0.000 0.872 45 R HN 0.767 nan 8.270 nan 0.000 0.471 46 H N -0.607 118.457 119.070 -0.011 0.000 2.439 46 H HA 0.072 4.628 4.556 0.000 0.000 0.299 46 H C 2.026 177.337 175.328 -0.029 0.000 1.033 46 H CA 0.355 56.393 56.048 -0.017 0.000 1.348 46 H CB 0.492 30.247 29.762 -0.012 0.000 1.449 46 H HN -0.047 nan 8.280 nan 0.000 0.544 47 K N 1.289 121.749 120.400 0.100 0.000 2.063 47 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 47 K C 1.447 178.057 176.600 0.018 0.000 1.048 47 K CA 1.553 57.854 56.287 0.024 0.000 0.928 47 K CB 0.085 32.585 32.500 -0.000 0.000 0.713 47 K HN 0.424 nan 8.250 nan 0.000 0.442 48 E N -0.236 119.981 120.200 0.028 0.000 2.409 48 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 48 E C 1.280 177.892 176.600 0.021 0.000 1.024 48 E CA 0.845 57.256 56.400 0.019 0.000 0.861 48 E CB 0.217 29.927 29.700 0.017 0.000 0.788 48 E HN 0.454 nan 8.360 nan 0.000 0.521 49 E N -0.399 119.822 120.200 0.035 0.000 2.354 49 E HA 0.096 4.446 4.350 -0.000 0.000 0.203 49 E C 1.796 178.394 176.600 -0.003 0.000 0.841 49 E CA 0.113 56.530 56.400 0.028 0.000 1.046 49 E CB 0.431 30.169 29.700 0.064 0.000 1.040 49 E HN 0.136 nan 8.360 nan 0.000 0.504 50 L N -0.546 120.662 121.223 -0.024 0.000 2.556 50 L HA 0.356 4.696 4.340 -0.000 0.000 0.226 50 L C 1.446 178.279 176.870 -0.062 0.000 1.089 50 L CA 0.583 55.379 54.840 -0.073 0.000 0.864 50 L CB 0.526 42.489 42.059 -0.161 0.000 1.067 50 L HN 0.355 nan 8.230 nan 0.000 0.477 51 G N -0.052 108.723 108.800 -0.041 0.000 2.194 51 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.236 51 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.236 51 G C 0.202 175.072 174.900 -0.050 0.000 0.987 51 G CA 0.124 45.201 45.100 -0.039 0.000 0.635 51 G HN 0.280 nan 8.290 nan 0.000 0.520 52 S N 1.135 116.798 115.700 -0.062 0.000 2.546 52 S HA 0.653 5.123 4.470 -0.000 0.000 0.274 52 S C -2.859 171.710 174.600 -0.052 0.000 1.121 52 S CA -0.843 57.315 58.200 -0.071 0.000 0.887 52 S CB 3.196 66.345 63.200 -0.084 0.000 1.094 52 S HN 0.150 nan 8.310 nan 0.000 0.474 53 P HA 0.147 nan 4.420 nan 0.000 0.237 53 P C -0.561 176.767 177.300 0.047 0.000 1.788 53 P CA -0.373 62.726 63.100 -0.002 0.000 1.061 53 P CB -0.371 31.276 31.700 -0.087 0.000 1.967 54 L N 3.588 124.834 121.223 0.037 0.000 2.410 54 L HA 0.129 4.469 4.340 -0.000 0.000 0.273 54 L C 0.340 177.387 176.870 0.294 0.000 1.144 54 L CA -0.410 54.449 54.840 0.031 0.000 0.863 54 L CB -0.108 41.752 42.059 -0.331 0.000 1.140 54 L HN 0.251 nan 8.230 nan 0.000 0.463 55 C N 9.120 128.627 119.300 0.345 0.000 2.106 55 C HA 0.022 4.482 4.460 -0.000 0.000 0.402 55 C C -0.753 174.464 174.990 0.379 0.000 1.548 55 C CA -0.538 58.696 59.018 0.360 0.000 1.432 55 C CB -0.463 27.514 27.740 0.395 0.000 2.584 55 C HN 0.837 nan 8.230 nan 0.000 0.604 56 P HA 0.083 nan 4.420 nan 0.000 0.245 56 P C 0.640 177.975 177.300 0.058 0.000 1.212 56 P CA 0.763 63.922 63.100 0.098 0.000 0.774 56 P CB -0.121 31.534 31.700 -0.075 0.000 0.999 57 C N -0.057 119.284 119.300 0.068 0.000 2.884 57 C HA 0.331 4.791 4.460 -0.000 0.000 0.287 57 C C 1.036 176.021 174.990 -0.008 0.000 1.310 57 C CA -0.343 58.703 59.018 0.047 0.000 1.725 57 C CB -0.694 27.086 27.740 0.067 0.000 2.060 57 C HN 0.155 nan 8.230 nan 0.000 0.618 58 R N 0.021 120.393 120.500 -0.213 0.000 2.912 58 R HA 0.401 4.741 4.340 -0.000 0.000 0.262 58 R C -0.897 175.027 176.300 -0.627 0.000 1.057 58 R CA -0.524 55.265 56.100 -0.518 0.000 0.981 58 R CB 1.087 30.801 30.300 -0.977 0.000 1.201 58 R HN 0.389 nan 8.270 nan 0.000 0.484 59 H N 1.123 119.782 119.070 -0.686 0.000 2.459 59 H HA 0.360 4.916 4.556 -0.000 0.000 0.332 59 H C -1.040 173.915 175.328 -0.621 0.000 1.094 59 H CA -0.319 55.423 56.048 -0.511 0.000 1.224 59 H CB 0.858 30.476 29.762 -0.240 0.000 1.449 59 H HN 0.423 nan 8.280 nan 0.000 0.484 60 Y N 1.599 121.580 120.300 -0.531 0.000 2.650 60 Y HA 0.177 4.727 4.550 -0.000 0.000 0.331 60 Y C 1.237 176.899 175.900 -0.396 0.000 1.082 60 Y CA -0.891 57.005 58.100 -0.339 0.000 1.171 60 Y CB 0.977 39.316 38.460 -0.203 0.000 1.326 60 Y HN 0.553 nan 8.280 nan 0.000 0.513 61 E N 0.034 120.231 120.200 -0.005 0.000 2.251 61 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 61 E C -0.529 176.064 176.600 -0.012 0.000 0.964 61 E CA 0.846 57.232 56.400 -0.023 0.000 0.868 61 E CB 0.544 30.253 29.700 0.014 0.000 0.828 61 E HN 0.568 nan 8.360 nan 0.000 0.481 62 D N 0.241 120.644 120.400 0.005 0.000 2.381 62 D HA 0.114 4.754 4.640 -0.000 0.000 0.245 62 D C 0.441 176.687 176.300 -0.089 0.000 1.297 62 D CA -0.048 53.934 54.000 -0.031 0.000 0.931 62 D CB 0.741 41.529 40.800 -0.021 0.000 1.334 62 D HN -0.163 nan 8.370 nan 0.000 0.535 63 K N 0.900 121.212 120.400 -0.147 0.000 2.034 63 K HA -0.215 4.105 4.320 -0.000 0.000 0.214 63 K C 1.545 177.996 176.600 -0.249 0.000 1.051 63 K CA 1.431 57.527 56.287 -0.317 0.000 0.931 63 K CB 0.244 32.566 32.500 -0.298 0.000 0.715 63 K HN 0.449 nan 8.250 nan 0.000 0.446 64 E N 0.430 120.539 120.200 -0.152 0.000 2.114 64 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 64 E C 2.120 178.662 176.600 -0.096 0.000 1.008 64 E CA 1.377 57.710 56.400 -0.112 0.000 0.810 64 E CB -0.238 29.419 29.700 -0.071 0.000 0.739 64 E HN 0.413 nan 8.360 nan 0.000 0.456 65 A N 1.718 124.490 122.820 -0.080 0.000 1.872 65 A HA -0.177 4.143 4.320 -0.000 0.000 0.214 65 A C 2.043 179.596 177.584 -0.050 0.000 1.187 65 A CA 1.017 53.024 52.037 -0.050 0.000 0.614 65 A CB -0.255 18.729 19.000 -0.027 0.000 0.826 65 A HN 0.055 nan 8.150 nan 0.000 0.442 66 E N 0.120 120.270 120.200 -0.083 0.000 2.114 66 E HA -0.174 4.175 4.350 -0.000 0.000 0.199 66 E C 2.140 178.706 176.600 -0.057 0.000 1.008 66 E CA 1.525 57.891 56.400 -0.056 0.000 0.810 66 E CB -0.735 28.809 29.700 -0.261 0.000 0.739 66 E HN 0.397 nan 8.360 nan 0.000 0.456 67 V N 1.456 121.290 119.914 -0.133 0.000 2.407 67 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 67 V C 2.270 178.330 176.094 -0.057 0.000 1.055 67 V CA 1.707 63.942 62.300 -0.107 0.000 1.049 67 V CB -0.355 31.380 31.823 -0.146 0.000 0.662 67 V HN 0.218 nan 8.190 nan 0.000 0.455 68 K N 0.028 120.400 120.400 -0.047 0.000 2.155 68 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 68 K C 2.145 178.739 176.600 -0.010 0.000 1.052 68 K CA 1.071 57.340 56.287 -0.029 0.000 0.948 68 K CB -0.292 32.192 32.500 -0.027 0.000 0.728 68 K HN 0.416 nan 8.250 nan 0.000 0.448 69 N N 1.019 119.723 118.700 0.006 0.000 2.142 69 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 69 N C 0.712 176.246 175.510 0.040 0.000 1.023 69 N CA 2.372 55.441 53.050 0.033 0.000 0.852 69 N CB 0.168 38.690 38.487 0.059 0.000 0.998 69 N HN 0.320 nan 8.380 nan 0.000 0.424 70 T N -4.288 110.288 114.554 0.038 0.000 5.686 70 T HA -0.222 4.128 4.350 -0.000 0.000 0.270 70 T C 0.881 175.586 174.700 0.009 0.000 2.206 70 T CA 1.043 63.151 62.100 0.013 0.000 3.748 70 T CB -2.806 66.048 68.868 -0.023 0.000 0.697 70 T HN 0.233 nan 8.240 nan 0.000 1.085 71 F N 0.633 120.524 119.950 -0.099 0.000 2.126 71 F HA 0.264 4.791 4.527 -0.000 0.000 0.299 71 F C 1.490 177.087 175.800 -0.337 0.000 1.096 71 F CA 1.768 59.614 58.000 -0.257 0.000 1.255 71 F CB -0.105 38.688 39.000 -0.345 0.000 0.997 71 F HN 0.482 nan 8.300 nan 0.000 0.479 72 W N 1.284 122.725 121.300 0.235 0.000 3.194 72 W HA 0.226 4.886 4.660 0.000 0.000 0.408 72 W C -0.200 176.359 176.519 0.066 0.000 1.072 72 W CA -0.452 57.010 57.345 0.195 0.000 1.953 72 W CB -0.544 29.134 29.460 0.363 0.000 1.091 72 W HN -0.222 nan 8.180 nan 0.000 0.699 73 N N 0.776 119.551 118.700 0.126 0.000 2.422 73 N HA 0.146 4.886 4.740 -0.000 0.000 0.264 73 N C -0.576 174.932 175.510 -0.003 0.000 1.063 73 N CA -0.539 52.532 53.050 0.034 0.000 0.959 73 N CB 0.909 39.373 38.487 -0.038 0.000 1.087 73 N HN -0.075 nan 8.380 nan 0.000 0.483 74 C N 5.088 124.393 119.300 0.007 0.000 2.648 74 C HA 0.174 4.634 4.460 -0.000 0.000 0.415 74 C C -1.780 173.078 174.990 -0.221 0.000 1.366 74 C CA -1.392 57.614 59.018 -0.021 0.000 1.756 74 C CB -0.554 27.218 27.740 0.054 0.000 2.549 74 C HN 0.576 nan 8.230 nan 0.000 0.597 75 P HA 0.216 nan 4.420 nan 0.000 0.282 75 P C -0.034 177.195 177.300 -0.118 0.000 1.274 75 P CA -0.125 62.876 63.100 -0.164 0.000 0.770 75 P CB 0.156 31.564 31.700 -0.488 0.000 0.867 76 C N 1.827 121.097 119.300 -0.050 0.000 2.657 76 C HA 0.151 4.611 4.460 -0.000 0.000 0.404 76 C C 2.202 176.994 174.990 -0.329 0.000 1.291 76 C CA -0.586 58.331 59.018 -0.169 0.000 2.218 76 C CB -0.626 27.111 27.740 -0.005 0.000 2.687 76 C HN 0.501 nan 8.230 nan 0.000 0.634 77 V N 3.496 123.011 119.914 -0.665 0.000 2.242 77 V HA -0.235 3.885 4.120 -0.000 0.000 0.257 77 V C -0.053 175.810 176.094 -0.385 0.000 1.073 77 V CA 3.115 65.011 62.300 -0.674 0.000 1.058 77 V CB -1.923 29.099 31.823 -1.335 0.000 0.664 77 V HN 0.808 nan 8.190 nan 0.000 0.451 78 P HA -0.220 nan 4.420 nan 0.000 0.214 78 P C 1.921 179.220 177.300 -0.003 0.000 1.163 78 P CA 1.910 64.956 63.100 -0.091 0.000 0.889 78 P CB -0.219 31.486 31.700 0.008 0.000 0.790 79 M N -0.825 118.795 119.600 0.033 0.000 2.149 79 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 79 M C 1.948 178.285 176.300 0.062 0.000 1.064 79 M CA 1.817 57.173 55.300 0.092 0.000 1.102 79 M CB -0.631 32.041 32.600 0.120 0.000 1.369 79 M HN -0.247 nan 8.290 nan 0.000 0.408 80 R N -0.462 120.040 120.500 0.003 0.000 2.090 80 R HA -0.049 4.291 4.340 -0.000 0.000 0.228 80 R C 2.038 178.335 176.300 -0.004 0.000 1.110 80 R CA 1.710 57.822 56.100 0.021 0.000 0.973 80 R CB -0.193 30.086 30.300 -0.034 0.000 0.869 80 R HN 0.582 nan 8.270 nan 0.000 0.440 81 E N -0.207 119.973 120.200 -0.033 0.000 2.127 81 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 81 E C 1.170 177.773 176.600 0.004 0.000 0.964 81 E CA 0.503 56.890 56.400 -0.021 0.000 0.832 81 E CB 0.374 30.052 29.700 -0.037 0.000 0.790 81 E HN 0.194 nan 8.360 nan 0.000 0.465 82 R N 0.473 120.985 120.500 0.019 0.000 2.596 82 R HA 0.229 4.569 4.340 -0.000 0.000 0.369 82 R C -0.155 176.184 176.300 0.066 0.000 1.042 82 R CA -0.100 56.026 56.100 0.042 0.000 1.120 82 R CB 0.477 30.808 30.300 0.051 0.000 1.353 82 R HN -0.056 nan 8.270 nan 0.000 0.564 83 K N 1.224 121.667 120.400 0.072 0.000 3.020 83 K HA -0.207 4.113 4.320 -0.000 0.000 0.266 83 K C -0.867 175.825 176.600 0.153 0.000 1.067 83 K CA 1.047 57.398 56.287 0.107 0.000 0.780 83 K CB -0.982 31.572 32.500 0.090 0.000 1.220 83 K HN 0.393 nan 8.250 nan 0.000 0.483 84 E N 0.935 121.228 120.200 0.155 0.000 1.993 84 E HA 0.126 4.476 4.350 -0.000 0.000 0.271 84 E C -0.544 176.210 176.600 0.256 0.000 1.008 84 E CA -0.379 56.138 56.400 0.195 0.000 0.814 84 E CB 0.810 30.616 29.700 0.177 0.000 1.098 84 E HN 0.298 nan 8.360 nan 0.000 0.407 85 C N 4.826 124.301 119.300 0.291 0.000 2.146 85 C HA 0.231 4.691 4.460 -0.000 0.000 0.338 85 C C 1.594 176.756 174.990 0.287 0.000 1.074 85 C CA -0.531 58.691 59.018 0.340 0.000 1.527 85 C CB -1.165 26.840 27.740 0.442 0.000 1.915 85 C HN 0.905 nan 8.230 nan 0.000 0.453 86 H N 2.392 121.599 119.070 0.229 0.000 2.457 86 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 86 H C 1.699 177.087 175.328 0.100 0.000 1.092 86 H CA 2.646 58.791 56.048 0.162 0.000 1.309 86 H CB 0.043 29.894 29.762 0.148 0.000 1.382 86 H HN 0.774 nan 8.280 nan 0.000 0.535 87 C N -0.024 119.215 119.300 -0.101 0.000 2.500 87 C HA 0.147 4.607 4.460 -0.000 0.000 0.273 87 C C 1.450 176.332 174.990 -0.179 0.000 1.428 87 C CA 0.705 59.605 59.018 -0.195 0.000 1.766 87 C CB -1.247 26.458 27.740 -0.059 0.000 1.817 87 C HN 0.823 nan 8.230 nan 0.000 0.543 88 M N -1.481 118.067 119.600 -0.087 0.000 2.879 88 M HA -0.205 4.275 4.480 -0.000 0.000 0.210 88 M C 0.731 176.955 176.300 -0.127 0.000 0.550 88 M CA 0.071 55.338 55.300 -0.055 0.000 0.732 88 M CB -1.262 31.264 32.600 -0.123 0.000 2.662 88 M HN 0.393 nan 8.290 nan 0.000 0.516 89 L N -0.361 120.738 121.223 -0.207 0.000 2.127 89 L HA 0.304 4.644 4.340 -0.000 0.000 0.203 89 L C 0.247 176.733 176.870 -0.639 0.000 1.080 89 L CA 1.928 56.424 54.840 -0.574 0.000 0.768 89 L CB 0.283 41.882 42.059 -0.767 0.000 0.924 89 L HN 0.228 nan 8.230 nan 0.000 0.444 90 F N 1.056 121.105 119.950 0.166 0.000 2.434 90 F HA 0.508 5.035 4.527 0.000 0.000 0.355 90 F C -0.628 175.300 175.800 0.213 0.000 1.115 90 F CA -0.722 57.425 58.000 0.244 0.000 1.010 90 F CB 0.802 39.959 39.000 0.261 0.000 1.234 90 F HN -0.288 nan 8.300 nan 0.000 0.439 91 L N 2.774 124.213 121.223 0.360 0.000 2.334 91 L HA 0.603 4.943 4.340 -0.000 0.000 0.276 91 L C 0.442 177.488 176.870 0.293 0.000 1.014 91 L CA -1.010 54.007 54.840 0.295 0.000 0.815 91 L CB 2.172 44.394 42.059 0.272 0.000 1.268 91 L HN 0.626 nan 8.230 nan 0.000 0.428 92 T N -1.230 113.460 114.554 0.227 0.000 2.813 92 T HA 0.197 4.547 4.350 -0.000 0.000 0.297 92 T C -1.920 172.897 174.700 0.195 0.000 1.036 92 T CA -1.315 60.905 62.100 0.200 0.000 1.044 92 T CB 1.023 69.972 68.868 0.135 0.000 0.993 92 T HN 0.343 nan 8.240 nan 0.000 0.535 93 P HA -0.097 nan 4.420 nan 0.000 0.213 93 P C 0.300 177.608 177.300 0.013 0.000 1.170 93 P CA 1.393 64.532 63.100 0.065 0.000 0.902 93 P CB -0.445 31.284 31.700 0.048 0.000 0.789 94 D N -0.518 119.895 120.400 0.022 0.000 2.745 94 D HA 0.026 4.666 4.640 -0.000 0.000 0.229 94 D C 0.065 176.362 176.300 -0.005 0.000 1.088 94 D CA -0.163 53.836 54.000 -0.002 0.000 1.054 94 D CB -1.285 39.517 40.800 0.003 0.000 1.132 94 D HN 0.033 nan 8.370 nan 0.000 0.464 95 N N 1.186 119.879 118.700 -0.011 0.000 2.454 95 N HA 0.041 4.781 4.740 -0.000 0.000 0.291 95 N C -0.281 175.170 175.510 -0.099 0.000 1.079 95 N CA -0.485 52.541 53.050 -0.041 0.000 0.893 95 N CB 1.695 40.210 38.487 0.046 0.000 1.512 95 N HN -0.113 nan 8.380 nan 0.000 0.497 96 D N 1.979 122.229 120.400 -0.250 0.000 2.393 96 D HA -0.093 4.546 4.640 -0.000 0.000 0.220 96 D C 0.750 176.917 176.300 -0.222 0.000 0.974 96 D CA 1.233 55.052 54.000 -0.301 0.000 0.931 96 D CB 0.030 40.560 40.800 -0.449 0.000 0.889 96 D HN 0.494 nan 8.370 nan 0.000 0.512 97 F N 0.167 120.135 119.950 0.031 0.000 2.717 97 F HA 0.410 4.937 4.527 -0.000 0.000 0.297 97 F C 1.568 177.394 175.800 0.044 0.000 1.113 97 F CA -0.970 57.048 58.000 0.031 0.000 1.319 97 F CB -0.797 38.221 39.000 0.031 0.000 1.097 97 F HN -0.184 nan 8.300 nan 0.000 0.595 98 A N 0.578 123.521 122.820 0.204 0.000 2.504 98 A HA 0.439 4.759 4.320 -0.000 0.000 0.257 98 A C 0.899 178.555 177.584 0.120 0.000 1.136 98 A CA 0.874 53.009 52.037 0.164 0.000 0.823 98 A CB -0.714 18.343 19.000 0.095 0.000 1.085 98 A HN 0.415 nan 8.150 nan 0.000 0.521 99 G N -1.967 106.901 108.800 0.112 0.000 2.687 99 G HA2 0.507 4.467 3.960 -0.000 0.000 0.291 99 G HA3 0.507 4.467 3.960 -0.000 0.000 0.291 99 G C -1.390 173.520 174.900 0.016 0.000 1.420 99 G CA 0.050 45.195 45.100 0.076 0.000 0.796 99 G HN 0.655 nan 8.290 nan 0.000 0.485 100 D N -0.411 119.991 120.400 0.003 0.000 2.895 100 D HA 0.524 5.164 4.640 -0.000 0.000 0.258 100 D C 0.470 176.850 176.300 0.134 0.000 1.311 100 D CA -0.199 53.783 54.000 -0.029 0.000 0.843 100 D CB 0.865 41.619 40.800 -0.077 0.000 1.055 100 D HN 0.574 nan 8.370 nan 0.000 0.486 101 A N 0.135 123.073 122.820 0.197 0.000 2.374 101 A HA 0.615 4.935 4.320 -0.000 0.000 0.317 101 A C 0.111 177.608 177.584 -0.144 0.000 1.094 101 A CA -0.682 51.397 52.037 0.070 0.000 0.765 101 A CB 1.515 20.565 19.000 0.083 0.000 1.268 101 A HN 0.079 nan 8.150 nan 0.000 0.438 102 Q N 0.307 119.889 119.800 -0.362 0.000 2.057 102 Q HA 0.211 4.551 4.340 -0.000 0.000 0.216 102 Q C -1.264 174.322 176.000 -0.689 0.000 0.788 102 Q CA -0.090 55.256 55.803 -0.763 0.000 1.053 102 Q CB 1.048 29.495 28.738 -0.485 0.000 1.210 102 Q HN 0.776 nan 8.270 nan 0.000 0.455 103 D N 0.576 120.741 120.400 -0.390 0.000 2.661 103 D HA 0.451 5.091 4.640 -0.000 0.000 0.228 103 D C -1.311 175.078 176.300 0.148 0.000 1.210 103 D CA -0.515 53.448 54.000 -0.061 0.000 0.826 103 D CB 2.688 43.471 40.800 -0.029 0.000 1.542 103 D HN 0.016 nan 8.370 nan 0.000 0.447 104 I N 1.253 121.958 120.570 0.226 0.000 2.529 104 I HA 0.264 4.434 4.170 -0.000 0.000 0.284 104 I C -2.733 173.450 176.117 0.110 0.000 1.088 104 I CA -2.101 59.316 61.300 0.195 0.000 1.062 104 I CB 2.207 40.343 38.000 0.227 0.000 1.218 104 I HN -0.054 nan 8.210 nan 0.000 0.442 105 P HA -0.041 nan 4.420 nan 0.000 0.261 105 P C 0.442 177.769 177.300 0.044 0.000 1.165 105 P CA 0.211 63.341 63.100 0.051 0.000 0.759 105 P CB 0.472 32.196 31.700 0.039 0.000 0.772 106 M N 3.818 123.441 119.600 0.040 0.000 2.279 106 M HA -0.163 4.317 4.480 -0.000 0.000 0.264 106 M C 1.659 177.972 176.300 0.022 0.000 1.062 106 M CA 1.686 57.006 55.300 0.033 0.000 1.099 106 M CB -0.720 31.899 32.600 0.032 0.000 1.394 106 M HN 0.434 nan 8.290 nan 0.000 0.426 107 E N -1.325 118.887 120.200 0.020 0.000 2.204 107 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 107 E C 1.334 177.941 176.600 0.011 0.000 0.989 107 E CA 1.607 58.015 56.400 0.014 0.000 0.824 107 E CB 0.030 29.739 29.700 0.014 0.000 0.756 107 E HN 0.559 nan 8.360 nan 0.000 0.477 108 T N 1.263 115.825 114.554 0.014 0.000 2.674 108 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 108 T C 1.788 176.487 174.700 -0.002 0.000 1.039 108 T CA 1.170 63.275 62.100 0.008 0.000 1.150 108 T CB -0.220 68.658 68.868 0.016 0.000 0.864 108 T HN 0.067 nan 8.240 nan 0.000 0.427 109 L N 1.300 122.522 121.223 -0.002 0.000 2.012 109 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 109 L C 2.604 179.467 176.870 -0.012 0.000 1.073 109 L CA 1.685 56.517 54.840 -0.013 0.000 0.748 109 L CB -0.877 41.176 42.059 -0.010 0.000 0.891 109 L HN 0.311 nan 8.230 nan 0.000 0.431 110 E N -0.343 119.855 120.200 -0.004 0.000 2.097 110 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 110 E C 2.042 178.638 176.600 -0.007 0.000 1.000 110 E CA 1.554 57.952 56.400 -0.004 0.000 0.804 110 E CB -0.193 29.508 29.700 0.001 0.000 0.740 110 E HN 0.613 nan 8.360 nan 0.000 0.454 111 E N 0.250 120.446 120.200 -0.006 0.000 2.274 111 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 111 E C 1.881 178.473 176.600 -0.013 0.000 0.996 111 E CA 0.457 56.853 56.400 -0.008 0.000 0.840 111 E CB 0.314 30.012 29.700 -0.005 0.000 0.772 111 E HN 0.079 nan 8.360 nan 0.000 0.491 112 V N 1.215 121.118 119.914 -0.017 0.000 3.406 112 V HA -0.088 4.032 4.120 -0.000 0.000 0.263 112 V C 2.087 178.165 176.094 -0.028 0.000 1.172 112 V CA 0.922 63.206 62.300 -0.025 0.000 1.140 112 V CB -0.109 31.694 31.823 -0.033 0.000 0.784 112 V HN 0.126 nan 8.190 nan 0.000 0.467 113 K N 0.666 121.053 120.400 -0.023 0.000 2.243 113 K HA 0.036 4.356 4.320 -0.000 0.000 0.201 113 K C 1.960 178.548 176.600 -0.020 0.000 1.051 113 K CA 1.175 57.448 56.287 -0.023 0.000 0.970 113 K CB 0.042 32.530 32.500 -0.019 0.000 0.755 113 K HN 0.421 nan 8.250 nan 0.000 0.465 114 A N 0.714 123.524 122.820 -0.017 0.000 1.887 114 A HA -0.051 4.269 4.320 -0.000 0.000 0.210 114 A C 2.012 179.587 177.584 -0.016 0.000 1.221 114 A CA 1.100 53.129 52.037 -0.014 0.000 0.635 114 A CB -0.726 18.268 19.000 -0.010 0.000 0.881 114 A HN 0.427 nan 8.150 nan 0.000 0.456 115 S N -0.719 114.971 115.700 -0.016 0.000 2.440 115 S HA -0.093 4.377 4.470 -0.000 0.000 0.240 115 S C 1.068 175.656 174.600 -0.021 0.000 1.014 115 S CA 1.182 59.372 58.200 -0.017 0.000 0.980 115 S CB -0.520 62.669 63.200 -0.018 0.000 0.775 115 S HN 0.323 nan 8.310 nan 0.000 0.499 116 M N 2.804 122.389 119.600 -0.024 0.000 2.618 116 M HA 0.598 5.078 4.480 -0.000 0.000 0.322 116 M C -0.014 176.271 176.300 -0.024 0.000 1.471 116 M CA -0.225 55.058 55.300 -0.028 0.000 1.450 116 M CB -0.976 31.604 32.600 -0.033 0.000 1.444 116 M HN 0.566 nan 8.290 nan 0.000 0.471 117 A N 0.000 122.807 122.820 -0.021 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 117 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486