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 2vho_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 K N -2.168 118.235 120.400 0.005 0.000 3.138 2 K HA -0.450 3.869 4.320 -0.000 0.000 0.187 2 K C 1.121 177.722 176.600 0.003 0.000 0.767 2 K CA 2.681 58.969 56.287 0.003 0.000 0.521 2 K CB -0.683 31.816 32.500 -0.000 0.000 0.757 2 K HN 0.637 nan 8.250 nan 0.000 0.792 3 Q N -3.330 116.471 119.800 0.001 0.000 1.395 3 Q HA -0.007 4.333 4.340 -0.000 0.000 0.133 3 Q C 1.378 177.377 176.000 -0.002 0.000 0.625 3 Q CA 1.163 56.966 55.803 0.001 0.000 0.614 3 Q CB -0.352 28.387 28.738 0.001 0.000 1.051 3 Q HN 0.461 nan 8.270 nan 0.000 0.328 4 S N 0.731 116.429 115.700 -0.003 0.000 2.345 4 S HA -0.110 4.360 4.470 -0.000 0.000 0.220 4 S C 1.630 176.225 174.600 -0.009 0.000 1.031 4 S CA 1.407 59.604 58.200 -0.006 0.000 0.996 4 S CB -0.463 62.733 63.200 -0.006 0.000 0.882 4 S HN 0.472 nan 8.310 nan 0.000 0.445 5 M N 0.922 120.516 119.600 -0.011 0.000 2.686 5 M HA 0.214 4.694 4.480 -0.000 0.000 0.246 5 M C 1.713 178.004 176.300 -0.015 0.000 1.096 5 M CA 0.830 56.120 55.300 -0.016 0.000 1.076 5 M CB -0.733 31.855 32.600 -0.020 0.000 1.504 5 M HN 0.259 nan 8.290 nan 0.000 0.524 6 K N 0.926 121.321 120.400 -0.009 0.000 2.387 6 K HA 0.257 4.577 4.320 -0.000 0.000 0.198 6 K C 1.239 177.837 176.600 -0.004 0.000 1.022 6 K CA 0.236 56.520 56.287 -0.004 0.000 1.128 6 K CB 0.324 32.825 32.500 0.001 0.000 0.853 6 K HN 0.297 nan 8.250 nan 0.000 0.523 7 A N -0.014 122.801 122.820 -0.007 0.000 2.312 7 A HA 0.181 4.501 4.320 -0.000 0.000 0.215 7 A C 1.608 179.184 177.584 -0.013 0.000 1.256 7 A CA -0.304 51.729 52.037 -0.007 0.000 0.966 7 A CB 0.207 19.204 19.000 -0.006 0.000 1.053 7 A HN 0.089 nan 8.150 nan 0.000 0.510 8 R N 0.182 120.671 120.500 -0.018 0.000 2.052 8 R HA -0.084 4.256 4.340 -0.000 0.000 0.226 8 R C 2.039 178.320 176.300 -0.032 0.000 1.145 8 R CA 1.491 57.575 56.100 -0.026 0.000 0.952 8 R CB -0.357 29.926 30.300 -0.028 0.000 0.847 8 R HN 0.509 nan 8.270 nan 0.000 0.431 9 E N 1.340 121.522 120.200 -0.031 0.000 2.187 9 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 9 E C 1.778 178.360 176.600 -0.029 0.000 1.004 9 E CA 1.565 57.944 56.400 -0.036 0.000 0.813 9 E CB -0.178 29.503 29.700 -0.032 0.000 0.736 9 E HN 0.135 nan 8.360 nan 0.000 0.468 10 V N 0.920 120.823 119.914 -0.018 0.000 2.295 10 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 10 V C 2.411 178.495 176.094 -0.016 0.000 1.049 10 V CA 2.007 64.300 62.300 -0.011 0.000 1.024 10 V CB -0.663 31.158 31.823 -0.003 0.000 0.648 10 V HN 0.168 nan 8.190 nan 0.000 0.447 11 K N 0.479 120.865 120.400 -0.023 0.000 2.074 11 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 11 K C 2.292 178.865 176.600 -0.045 0.000 1.048 11 K CA 1.554 57.823 56.287 -0.030 0.000 0.926 11 K CB -0.491 31.988 32.500 -0.035 0.000 0.713 11 K HN 0.373 nan 8.250 nan 0.000 0.444 12 R N 0.434 120.901 120.500 -0.055 0.000 2.211 12 R HA -0.121 4.219 4.340 -0.000 0.000 0.240 12 R C 2.182 178.446 176.300 -0.059 0.000 1.144 12 R CA 0.897 56.952 56.100 -0.074 0.000 0.992 12 R CB -0.152 30.100 30.300 -0.080 0.000 0.869 12 R HN -0.008 nan 8.270 nan 0.000 0.462 13 V N 0.083 119.978 119.914 -0.032 0.000 2.239 13 V HA -0.201 3.919 4.120 -0.000 0.000 0.242 13 V C 2.361 178.458 176.094 0.005 0.000 1.038 13 V CA 1.901 64.195 62.300 -0.010 0.000 1.002 13 V CB -0.959 30.866 31.823 0.004 0.000 0.641 13 V HN 0.408 nan 8.190 nan 0.000 0.449 14 A N 1.359 124.183 122.820 0.007 0.000 1.873 14 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 14 A C 2.105 179.707 177.584 0.031 0.000 1.193 14 A CA 2.614 54.669 52.037 0.030 0.000 0.629 14 A CB -0.833 18.181 19.000 0.024 0.000 0.826 14 A HN 0.636 nan 8.150 nan 0.000 0.447 15 L N -2.169 119.024 121.223 -0.051 0.000 2.201 15 L HA 0.256 4.596 4.340 -0.000 0.000 0.212 15 L C 2.107 178.824 176.870 -0.255 0.000 1.105 15 L CA 1.759 56.480 54.840 -0.199 0.000 0.775 15 L CB -1.110 40.812 42.059 -0.228 0.000 0.913 15 L HN 0.223 nan 8.230 nan 0.000 0.440 16 A N -1.493 121.274 122.820 -0.088 0.000 2.379 16 A HA 0.121 4.441 4.320 -0.000 0.000 0.236 16 A C 1.597 179.268 177.584 0.145 0.000 1.272 16 A CA 0.280 52.318 52.037 0.002 0.000 0.886 16 A CB -0.408 18.527 19.000 -0.107 0.000 0.962 16 A HN 0.389 nan 8.150 nan 0.000 0.504 17 D N 0.007 120.504 120.400 0.162 0.000 2.490 17 D HA -0.013 4.627 4.640 -0.000 0.000 0.244 17 D C 1.362 177.793 176.300 0.219 0.000 0.979 17 D CA 0.714 54.810 54.000 0.161 0.000 0.924 17 D CB 0.197 41.059 40.800 0.103 0.000 1.075 17 D HN 0.165 nan 8.370 nan 0.000 0.488 18 K N -0.010 120.588 120.400 0.330 0.000 2.442 18 K HA -0.070 4.250 4.320 -0.000 0.000 0.198 18 K C 0.953 177.626 176.600 0.123 0.000 1.042 18 K CA 0.663 57.087 56.287 0.227 0.000 0.958 18 K CB 0.162 32.795 32.500 0.222 0.000 0.766 18 K HN 0.326 nan 8.250 nan 0.000 0.474 19 Y N -0.905 119.449 120.300 0.089 0.000 2.954 19 Y HA 0.158 4.708 4.550 -0.000 0.000 0.144 19 Y C 1.858 177.813 175.900 0.093 0.000 0.882 19 Y CA -0.771 57.386 58.100 0.095 0.000 1.796 19 Y CB -1.003 37.575 38.460 0.197 0.000 1.228 19 Y HN -0.263 nan 8.280 nan 0.000 0.369 20 F N 0.859 120.938 119.950 0.215 0.000 2.346 20 F HA -0.140 4.387 4.527 -0.000 0.000 0.301 20 F C 2.177 178.017 175.800 0.068 0.000 1.070 20 F CA 1.242 59.305 58.000 0.105 0.000 1.407 20 F CB -0.708 38.332 39.000 0.068 0.000 1.072 20 F HN 0.180 nan 8.300 nan 0.000 0.543 21 A N -1.196 121.759 122.820 0.225 0.000 2.252 21 A HA 0.037 4.357 4.320 -0.000 0.000 0.207 21 A C 1.905 179.533 177.584 0.074 0.000 1.194 21 A CA 1.189 53.304 52.037 0.131 0.000 0.809 21 A CB -0.336 18.732 19.000 0.113 0.000 0.814 21 A HN 0.444 nan 8.150 nan 0.000 0.482 22 K N -2.668 117.762 120.400 0.050 0.000 2.644 22 K HA 0.129 4.449 4.320 -0.000 0.000 0.156 22 K C 1.466 178.043 176.600 -0.037 0.000 1.957 22 K CA 0.096 56.385 56.287 0.004 0.000 1.331 22 K CB 0.060 32.559 32.500 -0.002 0.000 2.145 22 K HN 0.201 nan 8.250 nan 0.000 0.574 23 R N 0.344 120.806 120.500 -0.064 0.000 2.317 23 R HA 0.270 4.610 4.340 -0.000 0.000 0.208 23 R C 1.431 177.610 176.300 -0.202 0.000 0.914 23 R CA 0.922 56.951 56.100 -0.119 0.000 1.060 23 R CB 0.425 30.643 30.300 -0.138 0.000 1.015 23 R HN 0.231 nan 8.270 nan 0.000 0.498 24 A N 0.736 123.408 122.820 -0.247 0.000 1.930 24 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 24 A C 1.517 179.000 177.584 -0.168 0.000 1.176 24 A CA 0.798 52.602 52.037 -0.387 0.000 0.632 24 A CB -0.081 18.689 19.000 -0.384 0.000 0.819 24 A HN 0.371 nan 8.150 nan 0.000 0.445 25 E N -0.254 119.896 120.200 -0.084 0.000 2.463 25 E HA -0.095 4.255 4.350 -0.000 0.000 0.201 25 E C 1.697 178.266 176.600 -0.050 0.000 1.045 25 E CA 0.408 56.782 56.400 -0.043 0.000 0.872 25 E CB -0.179 29.509 29.700 -0.020 0.000 0.797 25 E HN 0.673 nan 8.360 nan 0.000 0.538 26 L N 1.192 122.371 121.223 -0.075 0.000 2.049 26 L HA -0.165 4.175 4.340 -0.000 0.000 0.203 26 L C 2.212 179.050 176.870 -0.053 0.000 1.074 26 L CA 1.348 56.151 54.840 -0.062 0.000 0.749 26 L CB -0.001 42.015 42.059 -0.072 0.000 0.907 26 L HN 0.002 nan 8.230 nan 0.000 0.439 27 K N 0.311 120.664 120.400 -0.077 0.000 2.062 27 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 27 K C 1.776 178.363 176.600 -0.022 0.000 1.051 27 K CA 1.460 57.716 56.287 -0.051 0.000 0.941 27 K CB -0.953 31.498 32.500 -0.081 0.000 0.719 27 K HN 0.205 nan 8.250 nan 0.000 0.440 28 A N 1.048 123.850 122.820 -0.030 0.000 2.066 28 A HA 0.100 4.420 4.320 -0.000 0.000 0.218 28 A C 2.159 179.745 177.584 0.004 0.000 1.157 28 A CA 0.843 52.880 52.037 -0.001 0.000 0.670 28 A CB -0.694 18.311 19.000 0.008 0.000 0.804 28 A HN 0.335 nan 8.150 nan 0.000 0.453 29 I N -0.729 119.838 120.570 -0.006 0.000 2.454 29 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 29 I C 1.877 177.995 176.117 0.002 0.000 1.156 29 I CA 1.010 62.307 61.300 -0.005 0.000 1.433 29 I CB -0.138 37.853 38.000 -0.015 0.000 1.082 29 I HN 0.278 nan 8.210 nan 0.000 0.432 30 I N -0.288 120.289 120.570 0.011 0.000 2.333 30 I HA -0.170 4.000 4.170 -0.000 0.000 0.246 30 I C 2.498 178.643 176.117 0.048 0.000 1.106 30 I CA 1.120 62.441 61.300 0.034 0.000 1.411 30 I CB -0.386 37.650 38.000 0.059 0.000 1.082 30 I HN -0.048 nan 8.210 nan 0.000 0.420 31 S N -0.346 115.378 115.700 0.040 0.000 2.442 31 S HA -0.113 4.357 4.470 -0.000 0.000 0.236 31 S C 0.748 175.369 174.600 0.034 0.000 1.007 31 S CA 0.615 58.840 58.200 0.042 0.000 0.965 31 S CB -0.479 62.744 63.200 0.038 0.000 0.773 31 S HN 0.352 nan 8.310 nan 0.000 0.504 32 D N 1.271 121.686 120.400 0.025 0.000 2.371 32 D HA 0.104 4.744 4.640 -0.000 0.000 0.256 32 D C 0.277 176.588 176.300 0.019 0.000 1.193 32 D CA -0.064 53.947 54.000 0.018 0.000 0.881 32 D CB 1.063 41.868 40.800 0.009 0.000 1.143 32 D HN -0.092 nan 8.370 nan 0.000 0.473 33 V N 4.042 123.967 119.914 0.020 0.000 3.366 33 V HA -0.103 4.017 4.120 -0.000 0.000 0.325 33 V C 1.048 177.146 176.094 0.006 0.000 1.168 33 V CA 0.369 62.682 62.300 0.021 0.000 1.348 33 V CB -1.651 30.185 31.823 0.022 0.000 1.069 33 V HN 0.478 nan 8.190 nan 0.000 0.416 34 N N 1.747 120.446 118.700 -0.002 0.000 2.648 34 N HA 0.326 5.066 4.740 -0.000 0.000 0.210 34 N C 0.327 175.818 175.510 -0.032 0.000 1.464 34 N CA 0.450 53.490 53.050 -0.016 0.000 0.890 34 N CB 0.028 38.504 38.487 -0.019 0.000 1.179 34 N HN 0.717 nan 8.380 nan 0.000 0.476 41 W N 1.678 122.977 121.300 -0.001 0.000 2.361 41 W HA 0.264 4.924 4.660 -0.000 0.000 0.314 41 W C 0.295 176.813 176.519 -0.001 0.000 1.041 41 W CA -0.535 56.809 57.345 -0.002 0.000 1.241 41 W CB 1.245 30.702 29.460 -0.004 0.000 1.279 41 W HN -0.006 nan 8.180 nan 0.000 0.436 42 N N 2.946 121.519 118.700 -0.212 0.000 2.519 42 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 42 N C 1.776 177.230 175.510 -0.094 0.000 1.062 42 N CA 0.844 53.802 53.050 -0.153 0.000 0.910 42 N CB 0.015 38.368 38.487 -0.222 0.000 0.958 42 N HN 0.466 nan 8.380 nan 0.000 0.445 43 A N -0.376 122.402 122.820 -0.069 0.000 2.216 43 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 43 A C 1.838 179.477 177.584 0.091 0.000 1.160 43 A CA 0.876 52.948 52.037 0.059 0.000 0.725 43 A CB 0.097 19.250 19.000 0.255 0.000 0.784 43 A HN 0.130 nan 8.150 nan 0.000 0.472 44 V N -1.812 118.157 119.914 0.091 0.000 3.159 44 V HA 0.070 4.190 4.120 -0.000 0.000 0.234 44 V C 1.981 178.100 176.094 0.043 0.000 1.313 44 V CA 0.587 62.928 62.300 0.068 0.000 1.271 44 V CB -0.342 31.530 31.823 0.083 0.000 1.053 44 V HN 0.511 nan 8.190 nan 0.000 0.476 45 L N 0.422 121.671 121.223 0.043 0.000 2.191 45 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 45 L C 2.206 179.087 176.870 0.020 0.000 1.103 45 L CA 1.869 56.727 54.840 0.031 0.000 0.769 45 L CB -0.171 41.904 42.059 0.026 0.000 0.908 45 L HN 0.272 nan 8.230 nan 0.000 0.438 46 K N -0.667 119.739 120.400 0.009 0.000 2.323 46 K HA 0.040 4.360 4.320 -0.000 0.000 0.197 46 K C 0.867 177.475 176.600 0.014 0.000 1.043 46 K CA 0.098 56.387 56.287 0.004 0.000 0.997 46 K CB 0.212 32.702 32.500 -0.015 0.000 0.807 46 K HN 0.136 nan 8.250 nan 0.000 0.497 47 L N 2.009 123.244 121.223 0.020 0.000 2.955 47 L HA 0.045 4.385 4.340 -0.000 0.000 0.238 47 L C 1.188 178.077 176.870 0.031 0.000 1.359 47 L CA 0.544 55.399 54.840 0.024 0.000 1.214 47 L CB -0.077 41.995 42.059 0.023 0.000 1.600 47 L HN 0.028 nan 8.230 nan 0.000 0.442 48 Q N -1.437 118.387 119.800 0.041 0.000 2.378 48 Q HA 0.110 4.450 4.340 -0.000 0.000 0.229 48 Q C 0.506 176.555 176.000 0.082 0.000 0.882 48 Q CA 0.669 56.510 55.803 0.063 0.000 0.936 48 Q CB 0.395 29.171 28.738 0.063 0.000 1.092 48 Q HN 0.347 nan 8.270 nan 0.000 0.535 49 T N 2.739 117.328 114.554 0.058 0.000 4.058 49 T HA 0.242 4.592 4.350 -0.000 0.000 0.252 49 T C 0.836 175.570 174.700 0.057 0.000 1.264 49 T CA 0.074 62.205 62.100 0.052 0.000 1.094 49 T CB -0.425 68.463 68.868 0.032 0.000 1.316 49 T HN 0.444 nan 8.240 nan 0.000 0.872 50 L N -1.228 120.045 121.223 0.083 0.000 2.515 50 L HA 0.546 4.886 4.340 -0.000 0.000 0.202 50 L C -1.643 175.276 176.870 0.082 0.000 1.056 50 L CA -0.729 54.163 54.840 0.087 0.000 0.847 50 L CB -1.780 40.344 42.059 0.108 0.000 1.131 50 L HN 0.121 nan 8.230 nan 0.000 0.484 51 P HA 0.540 nan 4.420 nan 0.000 0.332 51 P C -0.315 176.986 177.300 0.002 0.000 1.298 51 P CA -0.402 62.720 63.100 0.038 0.000 0.755 51 P CB 1.201 32.953 31.700 0.086 0.000 1.465 52 R N -2.446 118.019 120.500 -0.058 0.000 2.119 52 R HA 0.075 4.415 4.340 -0.000 0.000 0.121 52 R C -0.245 175.993 176.300 -0.103 0.000 0.669 52 R CA 0.434 56.494 56.100 -0.066 0.000 1.447 52 R CB -0.812 29.465 30.300 -0.037 0.000 1.293 52 R HN 0.196 nan 8.270 nan 0.000 0.471 53 D N -0.857 119.467 120.400 -0.126 0.000 2.469 53 D HA 0.181 4.821 4.640 -0.000 0.000 0.213 53 D C -0.537 175.647 176.300 -0.194 0.000 1.135 53 D CA 0.271 54.187 54.000 -0.140 0.000 0.834 53 D CB 1.299 42.035 40.800 -0.107 0.000 1.009 53 D HN 0.042 nan 8.370 nan 0.000 0.507 54 S N 0.450 115.998 115.700 -0.253 0.000 3.315 54 S HA 0.523 4.993 4.470 -0.000 0.000 0.195 54 S C -0.570 173.612 174.600 -0.697 0.000 1.394 54 S CA -0.129 57.867 58.200 -0.340 0.000 0.983 54 S CB -0.437 62.599 63.200 -0.274 0.000 1.370 54 S HN -0.106 nan 8.310 nan 0.000 0.491 55 S N 3.320 118.688 115.700 -0.553 0.000 2.552 55 S HA 0.421 4.891 4.470 -0.000 0.000 0.272 55 S C -2.254 172.155 174.600 -0.317 0.000 1.150 55 S CA -0.873 56.935 58.200 -0.654 0.000 0.849 55 S CB 1.992 64.853 63.200 -0.566 0.000 1.113 55 S HN 0.342 nan 8.310 nan 0.000 0.458 56 P HA -0.061 nan 4.420 nan 0.000 0.216 56 P C 0.594 177.829 177.300 -0.108 0.000 1.150 56 P CA 1.111 64.143 63.100 -0.114 0.000 0.837 56 P CB -0.074 31.593 31.700 -0.055 0.000 0.786 57 S N -0.496 115.135 115.700 -0.114 0.000 2.803 57 S HA 0.171 4.641 4.470 -0.000 0.000 0.228 57 S C 1.268 175.807 174.600 -0.101 0.000 0.953 57 S CA 0.034 58.179 58.200 -0.092 0.000 0.983 57 S CB -0.453 62.703 63.200 -0.073 0.000 0.784 57 S HN 0.233 nan 8.310 nan 0.000 0.498 58 R N 0.097 120.526 120.500 -0.119 0.000 2.531 58 R HA 0.197 4.537 4.340 -0.000 0.000 0.316 58 R C -0.587 175.647 176.300 -0.110 0.000 0.955 58 R CA -0.027 56.005 56.100 -0.114 0.000 1.120 58 R CB 0.515 30.738 30.300 -0.128 0.000 1.361 58 R HN 0.267 nan 8.270 nan 0.000 0.534 59 Q N 1.451 121.182 119.800 -0.114 0.000 2.278 59 Q HA 0.169 4.509 4.340 -0.000 0.000 0.257 59 Q C 0.422 176.335 176.000 -0.146 0.000 0.928 59 Q CA -0.350 55.383 55.803 -0.117 0.000 0.932 59 Q CB 1.150 29.824 28.738 -0.106 0.000 1.221 59 Q HN 0.015 nan 8.270 nan 0.000 0.434 60 R N 1.999 122.407 120.500 -0.154 0.000 2.426 60 R HA 0.147 4.487 4.340 -0.000 0.000 0.263 60 R C -0.516 175.610 176.300 -0.291 0.000 0.961 60 R CA -0.064 55.917 56.100 -0.199 0.000 1.086 60 R CB -0.426 29.774 30.300 -0.166 0.000 1.186 60 R HN 0.670 nan 8.270 nan 0.000 0.537 61 N N -0.017 118.506 118.700 -0.295 0.000 2.624 61 N HA -0.285 4.455 4.740 -0.000 0.000 0.222 61 N C -0.262 175.157 175.510 -0.151 0.000 0.908 61 N CA 2.039 54.850 53.050 -0.398 0.000 1.919 61 N CB -0.713 37.057 38.487 -1.194 0.000 0.893 61 N HN 0.317 nan 8.380 nan 0.000 0.549 62 R N -1.296 119.135 120.500 -0.116 0.000 3.699 62 R HA -0.221 4.119 4.340 -0.000 0.000 0.539 62 R C 0.135 176.565 176.300 0.215 0.000 0.241 62 R CA 1.216 57.332 56.100 0.026 0.000 1.674 62 R CB -1.634 28.679 30.300 0.021 0.000 0.975 62 R HN 0.604 nan 8.270 nan 0.000 0.578 63 C N 1.110 120.512 119.300 0.171 0.000 2.322 63 C HA 0.422 4.882 4.460 -0.000 0.000 0.324 63 C C 2.136 177.202 174.990 0.126 0.000 1.284 63 C CA -0.299 58.831 59.018 0.185 0.000 1.606 63 C CB 0.869 28.675 27.740 0.110 0.000 2.251 63 C HN 0.739 nan 8.230 nan 0.000 0.502 64 R N 2.449 123.026 120.500 0.129 0.000 2.117 64 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 64 R C 1.704 178.029 176.300 0.042 0.000 1.143 64 R CA 2.579 58.727 56.100 0.080 0.000 0.968 64 R CB -0.047 30.296 30.300 0.071 0.000 0.863 64 R HN 0.885 nan 8.270 nan 0.000 0.444 65 Q N -0.457 119.360 119.800 0.028 0.000 2.080 65 Q HA 0.021 4.361 4.340 -0.000 0.000 0.195 65 Q C 1.622 177.634 176.000 0.019 0.000 0.989 65 Q CA 1.565 57.374 55.803 0.011 0.000 0.838 65 Q CB -0.391 28.340 28.738 -0.012 0.000 0.915 65 Q HN 0.162 nan 8.270 nan 0.000 0.482 66 T N -2.524 112.044 114.554 0.024 0.000 4.160 66 T HA 0.401 4.751 4.350 -0.000 0.000 0.200 66 T C 0.884 175.607 174.700 0.038 0.000 0.730 66 T CA 0.936 63.053 62.100 0.027 0.000 2.369 66 T CB -0.280 68.603 68.868 0.025 0.000 2.049 66 T HN 0.548 nan 8.240 nan 0.000 0.309 67 G N -0.557 108.270 108.800 0.045 0.000 3.765 67 G HA2 0.109 4.069 3.960 -0.000 0.000 0.153 67 G HA3 0.109 4.069 3.960 -0.000 0.000 0.153 67 G C 0.315 175.238 174.900 0.038 0.000 1.286 67 G CA -0.291 44.833 45.100 0.040 0.000 0.814 67 G HN 0.643 nan 8.290 nan 0.000 0.772 68 R N 2.563 123.090 120.500 0.046 0.000 3.236 68 R HA 0.006 4.346 4.340 -0.000 0.000 0.350 68 R C -1.071 175.259 176.300 0.050 0.000 0.770 68 R CA -0.245 55.885 56.100 0.051 0.000 1.049 68 R CB 0.334 30.683 30.300 0.082 0.000 0.909 68 R HN 0.119 nan 8.270 nan 0.000 0.381 69 P HA -0.153 nan 4.420 nan 0.000 0.224 69 P C -0.207 177.029 177.300 -0.106 0.000 1.142 69 P CA 1.265 64.294 63.100 -0.118 0.000 0.778 69 P CB 0.052 31.597 31.700 -0.258 0.000 0.764 70 H N -0.766 118.357 119.070 0.089 0.000 2.437 70 H HA 0.327 4.883 4.556 -0.000 0.000 0.338 70 H C 1.657 177.069 175.328 0.140 0.000 1.495 70 H CA 0.542 56.648 56.048 0.098 0.000 1.453 70 H CB -0.212 29.586 29.762 0.060 0.000 1.707 70 H HN 0.040 nan 8.280 nan 0.000 0.655 71 G N 0.369 109.336 108.800 0.277 0.000 2.233 71 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.270 71 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.270 71 G C 0.049 175.059 174.900 0.184 0.000 1.011 71 G CA 0.541 45.748 45.100 0.179 0.000 0.762 71 G HN 0.439 nan 8.290 nan 0.000 0.511 72 F N -0.007 119.996 119.950 0.087 0.000 2.427 72 F HA 0.623 5.150 4.527 -0.000 0.000 0.352 72 F C 0.148 175.988 175.800 0.067 0.000 1.100 72 F CA -0.892 57.151 58.000 0.071 0.000 1.191 72 F CB 0.656 39.684 39.000 0.045 0.000 1.128 72 F HN -0.040 nan 8.300 nan 0.000 0.533 73 L N 7.267 128.301 121.223 -0.315 0.000 2.343 73 L HA 0.418 4.758 4.340 -0.000 0.000 0.278 73 L C 1.059 177.712 176.870 -0.361 0.000 0.996 73 L CA -0.478 54.262 54.840 -0.167 0.000 0.831 73 L CB 1.379 43.400 42.059 -0.063 0.000 1.232 73 L HN 0.553 nan 8.230 nan 0.000 0.413 74 R N 1.889 122.352 120.500 -0.062 0.000 2.127 74 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 74 R C 1.590 177.790 176.300 -0.167 0.000 1.134 74 R CA 1.206 57.332 56.100 0.043 0.000 0.975 74 R CB 0.138 30.532 30.300 0.156 0.000 0.865 74 R HN 0.530 nan 8.270 nan 0.000 0.447 75 K N -0.591 119.596 120.400 -0.355 0.000 2.589 75 K HA -0.109 4.211 4.320 -0.000 0.000 0.195 75 K C 0.647 176.732 176.600 -0.858 0.000 1.040 75 K CA 1.283 57.206 56.287 -0.607 0.000 0.950 75 K CB -0.002 32.027 32.500 -0.785 0.000 0.781 75 K HN 0.243 nan 8.250 nan 0.000 0.486 76 F N -3.809 116.054 119.950 -0.146 0.000 1.835 76 F HA 0.280 4.807 4.527 -0.000 0.000 0.231 76 F C 1.074 176.754 175.800 -0.200 0.000 1.216 76 F CA -0.420 57.487 58.000 -0.155 0.000 1.310 76 F CB 0.621 39.517 39.000 -0.173 0.000 1.827 76 F HN -0.083 nan 8.300 nan 0.000 0.352 77 G N 2.108 110.770 108.800 -0.230 0.000 2.337 77 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.134 77 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.134 77 G C -0.705 174.038 174.900 -0.262 0.000 1.052 77 G CA -0.313 44.558 45.100 -0.382 0.000 0.737 77 G HN 0.164 nan 8.290 nan 0.000 0.485 78 L N -0.685 120.345 121.223 -0.322 0.000 2.177 78 L HA 0.889 5.229 4.340 -0.000 0.000 0.255 78 L C 0.153 176.950 176.870 -0.122 0.000 1.065 78 L CA -1.145 53.606 54.840 -0.148 0.000 0.982 78 L CB 2.061 44.045 42.059 -0.124 0.000 1.559 78 L HN 0.139 nan 8.230 nan 0.000 0.492 79 S N -0.559 115.119 115.700 -0.036 0.000 2.673 79 S HA 0.399 4.869 4.470 -0.000 0.000 0.256 79 S C -0.109 174.502 174.600 0.019 0.000 1.141 79 S CA -0.737 57.478 58.200 0.025 0.000 1.109 79 S CB 1.859 65.100 63.200 0.069 0.000 1.101 79 S HN 0.676 nan 8.310 nan 0.000 0.471 80 R N 0.615 121.131 120.500 0.027 0.000 2.875 80 R HA -0.316 4.024 4.340 -0.000 0.000 0.262 80 R C 1.293 177.593 176.300 -0.000 0.000 0.863 80 R CA 2.547 58.661 56.100 0.023 0.000 0.670 80 R CB -1.768 28.553 30.300 0.036 0.000 0.590 80 R HN 0.656 nan 8.270 nan 0.000 0.337 81 I N 0.355 120.925 120.570 0.000 0.000 3.111 81 I HA -0.014 4.155 4.170 -0.000 0.000 0.272 81 I C 1.775 177.873 176.117 -0.032 0.000 1.268 81 I CA 1.140 62.432 61.300 -0.013 0.000 1.467 81 I CB -0.278 37.719 38.000 -0.004 0.000 1.087 81 I HN 0.113 nan 8.210 nan 0.000 0.467 82 K N 1.503 121.880 120.400 -0.038 0.000 2.031 82 K HA 0.142 4.462 4.320 -0.000 0.000 0.205 82 K C 2.052 178.578 176.600 -0.123 0.000 1.049 82 K CA 1.288 57.535 56.287 -0.066 0.000 0.939 82 K CB -0.691 31.776 32.500 -0.056 0.000 0.717 82 K HN 0.368 nan 8.250 nan 0.000 0.438 83 V N 1.555 121.388 119.914 -0.135 0.000 3.305 83 V HA -0.061 4.059 4.120 -0.000 0.000 0.269 83 V C 2.283 178.286 176.094 -0.153 0.000 1.157 83 V CA 1.084 63.249 62.300 -0.224 0.000 1.157 83 V CB -0.671 31.068 31.823 -0.140 0.000 0.772 83 V HN 0.274 nan 8.190 nan 0.000 0.498 84 R N 0.630 121.076 120.500 -0.091 0.000 2.040 84 R HA 0.057 4.397 4.340 -0.000 0.000 0.209 84 R C 2.190 178.455 176.300 -0.058 0.000 1.281 84 R CA 0.549 56.614 56.100 -0.057 0.000 1.064 84 R CB -0.111 30.172 30.300 -0.029 0.000 0.950 84 R HN 0.396 nan 8.270 nan 0.000 0.462 85 E N 0.378 120.548 120.200 -0.051 0.000 2.219 85 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 85 E C 1.643 178.208 176.600 -0.059 0.000 0.998 85 E CA 1.182 57.556 56.400 -0.045 0.000 0.818 85 E CB 0.045 29.723 29.700 -0.036 0.000 0.741 85 E HN 0.467 nan 8.360 nan 0.000 0.477 86 A N 1.171 123.939 122.820 -0.087 0.000 1.861 86 A HA 0.104 4.424 4.320 -0.000 0.000 0.212 86 A C 2.317 179.834 177.584 -0.111 0.000 1.199 86 A CA 1.085 53.057 52.037 -0.108 0.000 0.613 86 A CB -0.423 18.483 19.000 -0.156 0.000 0.846 86 A HN 0.258 nan 8.150 nan 0.000 0.446 87 A N -1.228 121.513 122.820 -0.131 0.000 2.172 87 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 87 A C 2.019 179.564 177.584 -0.064 0.000 1.154 87 A CA 1.446 53.416 52.037 -0.112 0.000 0.701 87 A CB -0.455 18.474 19.000 -0.119 0.000 0.789 87 A HN 0.422 nan 8.150 nan 0.000 0.465 88 M N -0.420 119.148 119.600 -0.053 0.000 2.074 88 M HA -0.021 4.459 4.480 -0.000 0.000 0.258 88 M C 2.123 178.405 176.300 -0.030 0.000 1.083 88 M CA 1.466 56.746 55.300 -0.034 0.000 1.128 88 M CB -1.349 31.234 32.600 -0.028 0.000 1.301 88 M HN 0.387 nan 8.290 nan 0.000 0.417 89 R N -0.467 120.013 120.500 -0.033 0.000 2.154 89 R HA -0.156 4.184 4.340 -0.000 0.000 0.248 89 R C 1.496 177.780 176.300 -0.027 0.000 1.155 89 R CA 1.412 57.495 56.100 -0.028 0.000 0.979 89 R CB -0.376 29.906 30.300 -0.030 0.000 0.869 89 R HN 0.746 nan 8.270 nan 0.000 0.452 90 G N -0.617 108.162 108.800 -0.036 0.000 2.421 90 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.188 90 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.188 90 G C 0.468 175.343 174.900 -0.043 0.000 1.001 90 G CA 0.012 45.092 45.100 -0.033 0.000 0.693 90 G HN 0.346 nan 8.290 nan 0.000 0.479 91 E N 0.185 120.353 120.200 -0.053 0.000 2.501 91 E HA 0.048 4.398 4.350 -0.000 0.000 0.203 91 E C 0.746 177.299 176.600 -0.078 0.000 1.072 91 E CA 0.361 56.726 56.400 -0.059 0.000 0.885 91 E CB 0.091 29.753 29.700 -0.063 0.000 0.813 91 E HN 0.560 nan 8.360 nan 0.000 0.556 92 I N 2.694 123.208 120.570 -0.093 0.000 2.342 92 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 92 I C -1.945 174.151 176.117 -0.034 0.000 1.010 92 I CA -2.455 58.780 61.300 -0.108 0.000 1.308 92 I CB 1.089 38.978 38.000 -0.184 0.000 1.400 92 I HN -0.238 nan 8.210 nan 0.000 0.488 93 P HA -0.010 nan 4.420 nan 0.000 0.245 93 P C 0.336 177.655 177.300 0.032 0.000 1.347 93 P CA 0.310 63.425 63.100 0.024 0.000 1.314 93 P CB -0.458 31.271 31.700 0.048 0.000 1.679 94 G N 2.065 110.875 108.800 0.015 0.000 2.547 94 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.226 94 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.226 94 G C -0.958 173.956 174.900 0.023 0.000 0.871 94 G CA -0.295 44.813 45.100 0.014 0.000 1.142 94 G HN 0.683 nan 8.290 nan 0.000 0.362 95 L N 1.751 122.983 121.223 0.016 0.000 2.666 95 L HA 0.828 5.168 4.340 -0.000 0.000 0.259 95 L C -0.502 176.373 176.870 0.008 0.000 0.919 95 L CA -0.809 54.044 54.840 0.022 0.000 0.927 95 L CB 1.470 43.560 42.059 0.052 0.000 1.423 95 L HN 0.895 nan 8.230 nan 0.000 0.426 96 K N 2.476 122.880 120.400 0.007 0.000 2.263 96 K HA 0.668 4.988 4.320 -0.000 0.000 0.249 96 K C -0.208 176.399 176.600 0.012 0.000 1.076 96 K CA -1.066 55.225 56.287 0.007 0.000 0.884 96 K CB 1.134 33.638 32.500 0.006 0.000 1.394 96 K HN 0.212 nan 8.250 nan 0.000 0.476 97 K N 0.260 120.671 120.400 0.020 0.000 2.037 97 K HA 0.047 4.367 4.320 -0.000 0.000 0.224 97 K C 0.115 176.741 176.600 0.042 0.000 0.963 97 K CA 1.656 57.963 56.287 0.034 0.000 1.063 97 K CB -0.942 31.583 32.500 0.041 0.000 0.779 97 K HN 0.917 nan 8.250 nan 0.000 0.512 98 A N -1.548 121.313 122.820 0.069 0.000 1.923 98 A HA 0.237 4.557 4.320 -0.000 0.000 0.322 98 A C -0.789 176.919 177.584 0.205 0.000 0.702 98 A CA -0.113 51.987 52.037 0.105 0.000 0.530 98 A CB -0.368 18.670 19.000 0.063 0.000 1.493 98 A HN 0.210 nan 8.150 nan 0.000 0.353 99 S N 1.175 117.030 115.700 0.259 0.000 2.612 99 S HA 0.360 4.830 4.470 -0.000 0.000 0.203 99 S C -0.264 174.513 174.600 0.295 0.000 0.965 99 S CA 0.065 58.413 58.200 0.247 0.000 1.157 99 S CB -0.451 62.823 63.200 0.124 0.000 1.526 99 S HN 1.476 nan 8.310 nan 0.000 0.423 100 W N 0.000 121.303 121.300 0.004 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.347 57.345 0.004 0.000 1.226 100 W CB 0.000 29.462 29.460 0.004 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535