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 1nu4_1_A DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK M 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 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.111 176.300 -0.316 0.000 0.893 7 R CA 0.000 56.033 56.100 -0.112 0.000 0.921 7 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 8 P HA 0.138 nan 4.420 nan 0.000 0.267 8 P C -1.124 175.783 177.300 -0.655 0.000 1.205 8 P CA 0.385 62.762 63.100 -1.206 0.000 0.765 8 P CB 0.774 31.983 31.700 -0.819 0.000 0.828 9 N N 0.273 118.627 118.700 -0.576 0.000 3.387 9 N HA 0.252 4.992 4.740 0.000 0.000 0.322 9 N C 0.175 175.654 175.510 -0.051 0.000 1.588 9 N CA -0.680 52.260 53.050 -0.183 0.000 0.778 9 N CB 0.247 38.730 38.487 -0.007 0.000 1.883 9 N HN 0.169 nan 8.380 nan 0.000 0.628 10 H N -1.817 117.291 119.070 0.062 0.000 2.547 10 H HA 0.254 4.810 4.556 0.000 0.000 0.272 10 H C -0.252 175.215 175.328 0.231 0.000 0.989 10 H CA 0.752 56.888 56.048 0.146 0.000 1.214 10 H CB 0.100 29.930 29.762 0.113 0.000 1.389 10 H HN 0.429 nan 8.280 nan 0.000 0.577 11 T N 2.225 116.973 114.554 0.323 0.000 2.797 11 T HA 0.477 4.827 4.350 0.000 0.000 0.279 11 T C 0.196 175.088 174.700 0.320 0.000 0.991 11 T CA -0.839 61.440 62.100 0.298 0.000 0.979 11 T CB 1.433 70.452 68.868 0.251 0.000 0.943 11 T HN 0.200 nan 8.240 nan 0.000 0.444 12 I N 0.522 121.227 120.570 0.226 0.000 2.412 12 I HA 0.668 4.838 4.170 0.000 0.000 0.296 12 I C -1.119 175.030 176.117 0.052 0.000 0.987 12 I CA -1.317 60.042 61.300 0.098 0.000 1.180 12 I CB 1.241 39.194 38.000 -0.079 0.000 1.340 12 I HN 0.512 nan 8.210 nan 0.000 0.455 13 Y N 7.027 127.236 120.300 -0.152 0.000 2.331 13 Y HA 0.689 5.239 4.550 0.000 0.000 0.338 13 Y C -0.974 174.719 175.900 -0.345 0.000 0.976 13 Y CA -1.335 56.510 58.100 -0.425 0.000 1.137 13 Y CB 0.985 39.243 38.460 -0.337 0.000 1.172 13 Y HN 0.537 nan 8.280 nan 0.000 0.478 14 I N 7.984 128.079 120.570 -0.791 0.000 2.412 14 I HA 0.362 4.532 4.170 0.000 0.000 0.296 14 I C -0.403 175.259 176.117 -0.758 0.000 0.987 14 I CA -0.686 60.247 61.300 -0.613 0.000 1.180 14 I CB 1.344 39.154 38.000 -0.317 0.000 1.340 14 I HN 0.702 nan 8.210 nan 0.000 0.455 15 N N 4.146 122.525 118.700 -0.535 0.000 2.761 15 N HA 0.307 5.047 4.740 0.000 0.000 0.283 15 N C -0.137 175.290 175.510 -0.139 0.000 1.377 15 N CA -0.759 52.070 53.050 -0.367 0.000 0.791 15 N CB 1.180 39.450 38.487 -0.362 0.000 1.540 15 N HN 0.608 nan 8.380 nan 0.000 0.539 16 N N -1.355 117.306 118.700 -0.066 0.000 2.747 16 N HA -0.148 4.592 4.740 0.000 0.000 0.249 16 N C -1.266 174.276 175.510 0.052 0.000 1.107 16 N CA 0.411 53.460 53.050 -0.001 0.000 0.707 16 N CB -1.462 37.026 38.487 0.001 0.000 1.054 16 N HN 0.552 nan 8.380 nan 0.000 0.555 17 L N 0.167 121.428 121.223 0.063 0.000 2.417 17 L HA 0.220 4.560 4.340 0.000 0.000 0.268 17 L C 1.210 178.138 176.870 0.096 0.000 1.158 17 L CA -0.613 54.317 54.840 0.151 0.000 0.819 17 L CB 0.455 42.614 42.059 0.167 0.000 1.112 17 L HN 0.260 nan 8.230 nan 0.000 0.458 18 N N 2.153 120.910 118.700 0.095 0.000 2.434 18 N HA -0.067 4.673 4.740 0.000 0.000 0.268 18 N C 0.480 175.969 175.510 -0.035 0.000 1.256 18 N CA 0.321 53.372 53.050 0.003 0.000 0.914 18 N CB 0.715 39.165 38.487 -0.061 0.000 1.088 18 N HN 0.587 nan 8.380 nan 0.000 0.478 19 E N 1.622 121.809 120.200 -0.022 0.000 2.511 19 E HA -0.046 4.304 4.350 0.000 0.000 0.196 19 E C 0.494 177.065 176.600 -0.049 0.000 1.066 19 E CA 0.314 56.701 56.400 -0.022 0.000 0.871 19 E CB 0.308 30.005 29.700 -0.004 0.000 0.863 19 E HN 0.411 nan 8.360 nan 0.000 0.520 20 K N 0.290 120.642 120.400 -0.081 0.000 2.374 20 K HA 0.134 4.454 4.320 0.000 0.000 0.196 20 K C 0.532 177.042 176.600 -0.149 0.000 1.023 20 K CA 0.098 56.328 56.287 -0.094 0.000 1.103 20 K CB 0.202 32.652 32.500 -0.084 0.000 0.848 20 K HN 0.094 nan 8.250 nan 0.000 0.528 21 I N 2.400 122.844 120.570 -0.211 0.000 2.428 21 I HA 0.254 4.424 4.170 0.000 0.000 0.289 21 I C 0.842 176.860 176.117 -0.166 0.000 1.019 21 I CA -0.949 60.166 61.300 -0.308 0.000 1.351 21 I CB 0.206 37.874 38.000 -0.553 0.000 1.412 21 I HN 0.131 nan 8.210 nan 0.000 0.513 22 K N 5.613 125.930 120.400 -0.138 0.000 2.451 22 K HA -0.009 4.311 4.320 0.000 0.000 0.280 22 K C 1.204 177.787 176.600 -0.028 0.000 1.020 22 K CA 0.053 56.302 56.287 -0.063 0.000 1.008 22 K CB -0.062 32.411 32.500 -0.045 0.000 0.917 22 K HN 0.794 nan 8.250 nan 0.000 0.478 23 K N 0.997 121.396 120.400 -0.002 0.000 2.089 23 K HA -0.269 4.051 4.320 0.000 0.000 0.210 23 K C 1.098 177.725 176.600 0.045 0.000 1.048 23 K CA 2.643 58.947 56.287 0.028 0.000 0.926 23 K CB -0.128 32.390 32.500 0.029 0.000 0.714 23 K HN 0.805 nan 8.250 nan 0.000 0.448 24 D N -0.091 120.329 120.400 0.033 0.000 2.097 24 D HA -0.121 4.519 4.640 0.000 0.000 0.197 24 D C 2.290 178.627 176.300 0.062 0.000 0.984 24 D CA 1.916 55.942 54.000 0.042 0.000 0.826 24 D CB -0.081 40.736 40.800 0.027 0.000 0.973 24 D HN 0.530 nan 8.370 nan 0.000 0.460 25 E N 0.465 120.695 120.200 0.050 0.000 2.106 25 E HA -0.106 4.244 4.350 0.000 0.000 0.192 25 E C 1.884 178.575 176.600 0.151 0.000 0.984 25 E CA 0.889 57.337 56.400 0.080 0.000 0.806 25 E CB -0.885 28.834 29.700 0.032 0.000 0.750 25 E HN 0.201 nan 8.360 nan 0.000 0.458 26 L N 0.535 121.832 121.223 0.122 0.000 2.017 26 L HA -0.038 4.302 4.340 0.000 0.000 0.208 26 L C 2.472 179.516 176.870 0.289 0.000 1.073 26 L CA 2.771 57.750 54.840 0.231 0.000 0.745 26 L CB -0.348 41.801 42.059 0.151 0.000 0.894 26 L HN 0.361 nan 8.230 nan 0.000 0.432 27 K N -0.916 119.600 120.400 0.193 0.000 2.026 27 K HA -0.190 4.130 4.320 0.000 0.000 0.208 27 K C 2.224 178.947 176.600 0.206 0.000 1.048 27 K CA 1.714 58.109 56.287 0.181 0.000 0.929 27 K CB 0.023 32.595 32.500 0.120 0.000 0.713 27 K HN 0.146 nan 8.250 nan 0.000 0.439 28 K N 0.079 120.585 120.400 0.176 0.000 2.057 28 K HA -0.047 4.273 4.320 0.000 0.000 0.207 28 K C 2.368 179.108 176.600 0.233 0.000 1.049 28 K CA 1.627 58.013 56.287 0.166 0.000 0.931 28 K CB -0.653 31.916 32.500 0.116 0.000 0.714 28 K HN 0.293 nan 8.250 nan 0.000 0.440 29 S N 0.865 116.744 115.700 0.300 0.000 2.383 29 S HA 0.022 4.493 4.470 0.000 0.000 0.227 29 S C 1.899 176.695 174.600 0.328 0.000 1.026 29 S CA 1.198 59.620 58.200 0.369 0.000 0.981 29 S CB -0.339 63.215 63.200 0.589 0.000 0.818 29 S HN 0.253 nan 8.310 nan 0.000 0.472 30 L N 0.660 122.090 121.223 0.344 0.000 2.046 30 L HA -0.148 4.193 4.340 0.000 0.000 0.208 30 L C 2.632 179.664 176.870 0.269 0.000 1.077 30 L CA 1.406 56.398 54.840 0.252 0.000 0.747 30 L CB -0.622 41.599 42.059 0.269 0.000 0.896 30 L HN 0.446 nan 8.230 nan 0.000 0.432 31 H N 0.247 119.414 119.070 0.161 0.000 2.357 31 H HA -0.123 4.434 4.556 0.000 0.000 0.301 31 H C 2.101 177.488 175.328 0.099 0.000 1.082 31 H CA 1.575 57.697 56.048 0.123 0.000 1.342 31 H CB 0.359 30.171 29.762 0.084 0.000 1.389 31 H HN 0.324 nan 8.280 nan 0.000 0.511 32 A N 1.498 124.446 122.820 0.214 0.000 1.877 32 A HA -0.114 4.207 4.320 0.000 0.000 0.216 32 A C 2.572 180.141 177.584 -0.025 0.000 1.186 32 A CA 1.322 53.426 52.037 0.112 0.000 0.620 32 A CB -0.504 18.558 19.000 0.103 0.000 0.822 32 A HN 0.346 nan 8.150 nan 0.000 0.443 33 I N -1.471 119.036 120.570 -0.106 0.000 2.163 33 I HA -0.163 4.007 4.170 0.000 0.000 0.240 33 I C 2.169 178.104 176.117 -0.303 0.000 1.081 33 I CA 1.531 62.627 61.300 -0.340 0.000 1.353 33 I CB -1.420 36.177 38.000 -0.671 0.000 1.054 33 I HN 0.306 nan 8.210 nan 0.000 0.407 34 F N 1.314 121.300 119.950 0.061 0.000 2.615 34 F HA -0.060 4.467 4.527 -0.000 0.000 0.297 34 F C 2.769 178.733 175.800 0.274 0.000 1.124 34 F CA 0.865 59.044 58.000 0.298 0.000 1.451 34 F CB -0.827 38.299 39.000 0.211 0.000 1.103 34 F HN 0.097 nan 8.300 nan 0.000 0.569 35 S N 1.272 117.038 115.700 0.111 0.000 2.442 35 S HA -0.229 4.241 4.470 0.000 0.000 0.236 35 S C 2.016 176.633 174.600 0.028 0.000 1.007 35 S CA 0.874 59.079 58.200 0.009 0.000 0.965 35 S CB -0.779 62.314 63.200 -0.178 0.000 0.773 35 S HN 0.604 nan 8.310 nan 0.000 0.504 36 R N -0.157 120.277 120.500 -0.111 0.000 2.280 36 R HA 0.090 4.430 4.340 0.000 0.000 0.207 36 R C 0.784 176.828 176.300 -0.426 0.000 1.043 36 R CA 0.893 56.804 56.100 -0.315 0.000 1.006 36 R CB -0.646 29.351 30.300 -0.505 0.000 0.885 36 R HN 0.500 nan 8.270 nan 0.000 0.467 37 F N 0.841 120.826 119.950 0.058 0.000 2.749 37 F HA 0.405 4.932 4.527 -0.000 0.000 0.300 37 F C 1.191 176.972 175.800 -0.032 0.000 1.103 37 F CA 0.653 58.641 58.000 -0.019 0.000 1.342 37 F CB 0.990 39.945 39.000 -0.076 0.000 1.098 37 F HN 0.323 nan 8.300 nan 0.000 0.586 38 G N -0.168 108.767 108.800 0.225 0.000 2.361 38 G HA2 0.150 4.111 3.960 0.000 0.000 0.305 38 G HA3 0.150 4.111 3.960 0.000 0.000 0.305 38 G C -1.704 173.383 174.900 0.312 0.000 1.367 38 G CA -1.279 43.950 45.100 0.215 0.000 0.951 38 G HN -0.119 nan 8.290 nan 0.000 0.615 39 Q N -0.142 119.796 119.800 0.229 0.000 2.255 39 Q HA 0.453 4.793 4.340 0.000 0.000 0.280 39 Q C 0.219 176.340 176.000 0.202 0.000 1.068 39 Q CA 0.398 56.307 55.803 0.178 0.000 0.911 39 Q CB 0.198 29.015 28.738 0.133 0.000 1.157 39 Q HN 0.445 nan 8.270 nan 0.000 0.380 40 I N 5.998 126.603 120.570 0.058 0.000 2.353 40 I HA 0.047 4.217 4.170 0.000 0.000 0.293 40 I C 0.778 176.880 176.117 -0.025 0.000 0.992 40 I CA -0.322 60.907 61.300 -0.119 0.000 1.268 40 I CB 0.995 38.832 38.000 -0.271 0.000 1.387 40 I HN 0.706 nan 8.210 nan 0.000 0.478 41 L N 3.740 124.936 121.223 -0.044 0.000 2.202 41 L HA 0.195 4.535 4.340 0.000 0.000 0.205 41 L C 0.175 177.037 176.870 -0.013 0.000 1.083 41 L CA 0.846 55.682 54.840 -0.007 0.000 0.790 41 L CB 0.001 42.054 42.059 -0.009 0.000 0.942 41 L HN 0.646 nan 8.230 nan 0.000 0.452 42 D N -1.591 118.781 120.400 -0.047 0.000 2.683 42 D HA 0.426 5.066 4.640 0.000 0.000 0.246 42 D C -1.449 174.829 176.300 -0.037 0.000 1.238 42 D CA -0.383 53.604 54.000 -0.020 0.000 0.759 42 D CB 1.932 42.720 40.800 -0.019 0.000 1.349 42 D HN -0.157 nan 8.370 nan 0.000 0.426 43 I N 2.115 122.693 120.570 0.013 0.000 2.478 43 I HA 0.331 4.501 4.170 0.000 0.000 0.287 43 I C -0.631 175.527 176.117 0.069 0.000 1.042 43 I CA -0.732 60.588 61.300 0.033 0.000 1.067 43 I CB 1.722 39.764 38.000 0.069 0.000 1.233 43 I HN 0.212 nan 8.210 nan 0.000 0.431 44 L N 7.274 128.566 121.223 0.115 0.000 2.262 44 L HA 0.554 4.894 4.340 0.000 0.000 0.288 44 L C -0.722 176.259 176.870 0.184 0.000 1.035 44 L CA -0.699 54.224 54.840 0.137 0.000 0.820 44 L CB 1.302 43.443 42.059 0.136 0.000 1.204 44 L HN 0.294 nan 8.230 nan 0.000 0.424 45 V N 2.236 122.229 119.914 0.131 0.000 2.516 45 V HA 0.197 4.318 4.120 0.000 0.000 0.271 45 V C 0.156 176.308 176.094 0.096 0.000 0.992 45 V CA -0.431 61.945 62.300 0.127 0.000 0.857 45 V CB 1.461 33.353 31.823 0.116 0.000 1.047 45 V HN 0.882 nan 8.190 nan 0.000 0.455 46 S N 3.600 119.360 115.700 0.099 0.000 2.738 46 S HA 0.732 5.202 4.470 0.000 0.000 0.284 46 S C 1.517 176.155 174.600 0.064 0.000 1.146 46 S CA 0.171 58.413 58.200 0.071 0.000 0.997 46 S CB 1.756 64.995 63.200 0.065 0.000 1.081 46 S HN 0.825 nan 8.310 nan 0.000 0.553 47 R N 0.538 121.067 120.500 0.047 0.000 2.092 47 R HA 0.051 4.392 4.340 0.000 0.000 0.231 47 R C 2.651 178.979 176.300 0.046 0.000 1.119 47 R CA 2.059 58.183 56.100 0.039 0.000 0.970 47 R CB -1.895 28.422 30.300 0.028 0.000 0.864 47 R HN 0.747 nan 8.270 nan 0.000 0.440 48 S N 0.319 116.051 115.700 0.052 0.000 2.348 48 S HA -0.045 4.425 4.470 0.000 0.000 0.221 48 S C 2.164 176.812 174.600 0.080 0.000 1.033 48 S CA 1.419 59.654 58.200 0.059 0.000 1.010 48 S CB -0.295 62.940 63.200 0.058 0.000 0.891 48 S HN 0.535 nan 8.310 nan 0.000 0.442 49 L N 1.444 122.730 121.223 0.106 0.000 2.046 49 L HA -0.116 4.224 4.340 0.000 0.000 0.208 49 L C 2.744 179.673 176.870 0.098 0.000 1.077 49 L CA 1.786 56.708 54.840 0.137 0.000 0.747 49 L CB -0.597 41.577 42.059 0.191 0.000 0.896 49 L HN 0.381 nan 8.230 nan 0.000 0.432 50 K N 0.137 120.585 120.400 0.080 0.000 2.009 50 K HA -0.232 4.088 4.320 0.000 0.000 0.210 50 K C 2.231 178.857 176.600 0.043 0.000 1.049 50 K CA 1.597 57.919 56.287 0.058 0.000 0.929 50 K CB -0.034 32.493 32.500 0.044 0.000 0.714 50 K HN 0.130 nan 8.250 nan 0.000 0.440 51 M N 0.611 120.235 119.600 0.040 0.000 2.267 51 M HA -0.148 4.332 4.480 0.000 0.000 0.263 51 M C 1.661 177.982 176.300 0.035 0.000 1.063 51 M CA 1.574 56.892 55.300 0.031 0.000 1.090 51 M CB -0.677 31.941 32.600 0.030 0.000 1.392 51 M HN 0.185 nan 8.290 nan 0.000 0.422 52 R N -0.542 119.987 120.500 0.050 0.000 2.334 52 R HA 0.253 4.594 4.340 0.000 0.000 0.216 52 R C 0.809 177.136 176.300 0.045 0.000 0.905 52 R CA 0.373 56.505 56.100 0.053 0.000 1.064 52 R CB 0.148 30.494 30.300 0.076 0.000 1.046 52 R HN 0.511 nan 8.270 nan 0.000 0.508 53 G N 2.085 110.909 108.800 0.040 0.000 2.295 53 G HA2 -0.304 3.657 3.960 0.000 0.000 0.287 53 G HA3 -0.304 3.657 3.960 0.000 0.000 0.287 53 G C -0.344 174.556 174.900 -0.001 0.000 1.055 53 G CA 0.255 45.372 45.100 0.030 0.000 0.922 53 G HN 0.361 nan 8.290 nan 0.000 0.503 54 Q N -1.175 118.634 119.800 0.015 0.000 2.433 54 Q HA 0.861 5.202 4.340 0.000 0.000 0.279 54 Q C -0.125 175.866 176.000 -0.015 0.000 1.105 54 Q CA -0.362 55.409 55.803 -0.054 0.000 0.815 54 Q CB 2.512 31.309 28.738 0.099 0.000 1.403 54 Q HN 1.216 nan 8.270 nan 0.000 0.435 55 A N 0.980 123.700 122.820 -0.167 0.000 2.601 55 A HA 0.807 5.127 4.320 0.000 0.000 0.291 55 A C -2.031 175.404 177.584 -0.247 0.000 1.075 55 A CA -0.595 51.418 52.037 -0.040 0.000 0.671 55 A CB 1.166 20.176 19.000 0.017 0.000 1.277 55 A HN 0.514 nan 8.150 nan 0.000 0.417 56 F N -0.164 119.815 119.950 0.048 0.000 2.565 56 F HA 0.657 5.184 4.527 0.000 0.000 0.313 56 F C -0.168 175.581 175.800 -0.085 0.000 1.091 56 F CA -0.726 57.287 58.000 0.022 0.000 0.915 56 F CB 2.613 41.650 39.000 0.061 0.000 1.208 56 F HN 0.335 nan 8.300 nan 0.000 0.453 57 V N 4.325 124.234 119.914 -0.008 0.000 2.531 57 V HA 0.470 4.590 4.120 0.000 0.000 0.301 57 V C -0.385 175.582 176.094 -0.213 0.000 1.034 57 V CA -0.714 61.441 62.300 -0.242 0.000 0.865 57 V CB 1.966 33.441 31.823 -0.581 0.000 0.995 57 V HN 0.545 nan 8.190 nan 0.000 0.424 58 I N 5.172 125.609 120.570 -0.220 0.000 2.330 58 I HA 0.460 4.630 4.170 0.000 0.000 0.289 58 I C -0.684 175.325 176.117 -0.180 0.000 1.001 58 I CA -0.160 61.087 61.300 -0.087 0.000 1.193 58 I CB 1.055 39.042 38.000 -0.022 0.000 1.345 58 I HN 0.386 nan 8.210 nan 0.000 0.461 59 F N 4.884 124.892 119.950 0.096 0.000 2.377 59 F HA 0.309 4.837 4.527 0.001 0.000 0.328 59 F C 1.574 177.474 175.800 0.166 0.000 1.094 59 F CA -0.452 57.612 58.000 0.107 0.000 1.093 59 F CB 1.149 40.207 39.000 0.097 0.000 1.214 59 F HN 0.432 nan 8.300 nan 0.000 0.518 60 K N 0.170 120.770 120.400 0.332 0.000 2.097 60 K HA -0.062 4.258 4.320 0.000 0.000 0.205 60 K C -0.181 176.642 176.600 0.372 0.000 1.050 60 K CA 1.304 57.741 56.287 0.250 0.000 0.938 60 K CB 0.225 32.826 32.500 0.168 0.000 0.718 60 K HN 0.485 nan 8.250 nan 0.000 0.442 61 E N 0.182 120.573 120.200 0.319 0.000 2.238 61 E HA 0.078 4.428 4.350 0.000 0.000 0.267 61 E C 0.802 177.395 176.600 -0.010 0.000 0.887 61 E CA -0.329 56.167 56.400 0.161 0.000 0.769 61 E CB 2.166 31.914 29.700 0.080 0.000 1.187 61 E HN -0.188 nan 8.360 nan 0.000 0.416 62 V N 1.611 121.354 119.914 -0.286 0.000 2.490 62 V HA -0.262 3.858 4.120 0.000 0.000 0.250 62 V C 2.235 178.239 176.094 -0.150 0.000 1.061 62 V CA 2.438 64.552 62.300 -0.309 0.000 1.064 62 V CB -0.743 30.842 31.823 -0.396 0.000 0.670 62 V HN 0.715 nan 8.190 nan 0.000 0.461 63 S N -0.085 115.547 115.700 -0.114 0.000 2.399 63 S HA -0.204 4.266 4.470 0.000 0.000 0.231 63 S C 2.024 176.547 174.600 -0.129 0.000 1.022 63 S CA 1.685 59.833 58.200 -0.086 0.000 0.983 63 S CB -0.553 62.615 63.200 -0.052 0.000 0.803 63 S HN 0.538 nan 8.310 nan 0.000 0.480 64 S N 2.392 117.981 115.700 -0.184 0.000 2.383 64 S HA 0.154 4.624 4.470 0.000 0.000 0.227 64 S C 2.347 176.472 174.600 -0.791 0.000 1.026 64 S CA 0.914 58.883 58.200 -0.386 0.000 0.981 64 S CB -0.781 62.215 63.200 -0.340 0.000 0.818 64 S HN 0.779 nan 8.310 nan 0.000 0.472 65 A N 1.530 123.983 122.820 -0.612 0.000 1.902 65 A HA -0.104 4.217 4.320 0.000 0.000 0.217 65 A C 2.335 179.789 177.584 -0.216 0.000 1.181 65 A CA 2.013 53.805 52.037 -0.409 0.000 0.623 65 A CB -1.370 17.694 19.000 0.107 0.000 0.818 65 A HN 0.461 nan 8.150 nan 0.000 0.443 66 T N 0.403 114.917 114.554 -0.067 0.000 2.708 66 T HA -0.165 4.185 4.350 0.000 0.000 0.266 66 T C 2.003 176.615 174.700 -0.146 0.000 1.037 66 T CA 1.632 63.728 62.100 -0.006 0.000 1.146 66 T CB -0.433 68.472 68.868 0.062 0.000 0.865 66 T HN 0.575 nan 8.240 nan 0.000 0.435 67 N N 1.346 119.942 118.700 -0.173 0.000 2.120 67 N HA -0.019 4.721 4.740 0.000 0.000 0.188 67 N C 1.932 177.191 175.510 -0.419 0.000 1.024 67 N CA 1.486 54.443 53.050 -0.155 0.000 0.852 67 N CB -0.521 37.972 38.487 0.010 0.000 1.003 67 N HN 0.376 nan 8.380 nan 0.000 0.424 68 A N 0.909 123.324 122.820 -0.674 0.000 1.877 68 A HA -0.106 4.214 4.320 0.000 0.000 0.216 68 A C 2.385 179.658 177.584 -0.517 0.000 1.186 68 A CA 1.334 52.759 52.037 -1.020 0.000 0.620 68 A CB -0.964 17.692 19.000 -0.575 0.000 0.822 68 A HN 0.441 nan 8.150 nan 0.000 0.443 69 L N -0.846 120.158 121.223 -0.365 0.000 2.046 69 L HA -0.160 4.180 4.340 0.000 0.000 0.208 69 L C 2.585 179.315 176.870 -0.234 0.000 1.077 69 L CA 1.569 56.229 54.840 -0.300 0.000 0.747 69 L CB -0.206 41.594 42.059 -0.431 0.000 0.896 69 L HN 0.333 nan 8.230 nan 0.000 0.432 70 R N -1.242 119.129 120.500 -0.214 0.000 2.193 70 R HA 0.017 4.357 4.340 0.000 0.000 0.213 70 R C 2.052 178.291 176.300 -0.102 0.000 1.055 70 R CA 1.094 57.116 56.100 -0.131 0.000 0.995 70 R CB 0.016 30.262 30.300 -0.090 0.000 0.893 70 R HN 0.353 nan 8.270 nan 0.000 0.459 71 S N -0.172 115.430 115.700 -0.163 0.000 2.475 71 S HA 0.146 4.617 4.470 0.000 0.000 0.224 71 S C 1.446 176.008 174.600 -0.064 0.000 1.042 71 S CA 0.403 58.555 58.200 -0.079 0.000 0.935 71 S CB 0.408 63.611 63.200 0.005 0.000 0.801 71 S HN 0.108 nan 8.310 nan 0.000 0.509 72 M N 1.182 120.687 119.600 -0.160 0.000 2.371 72 M HA 0.310 4.790 4.480 0.000 0.000 0.246 72 M C 0.346 176.661 176.300 0.025 0.000 1.103 72 M CA 0.102 55.350 55.300 -0.086 0.000 1.010 72 M CB -0.981 31.493 32.600 -0.211 0.000 1.457 72 M HN 0.172 nan 8.290 nan 0.000 0.486 73 Q N 1.207 121.000 119.800 -0.012 0.000 2.263 73 Q HA 0.318 4.658 4.340 0.000 0.000 0.289 73 Q C 1.186 177.214 176.000 0.046 0.000 1.061 73 Q CA 1.707 57.508 55.803 -0.004 0.000 0.927 73 Q CB 0.109 28.824 28.738 -0.039 0.000 1.154 73 Q HN 0.674 nan 8.270 nan 0.000 0.378 74 G N 3.594 112.426 108.800 0.053 0.000 2.189 74 G HA2 -0.343 3.617 3.960 0.000 0.000 0.267 74 G HA3 -0.343 3.617 3.960 0.000 0.000 0.267 74 G C -0.087 174.867 174.900 0.090 0.000 0.975 74 G CA 0.133 45.266 45.100 0.055 0.000 0.644 74 G HN 0.678 nan 8.290 nan 0.000 0.537 75 F N 3.647 123.593 119.950 -0.007 0.000 2.578 75 F HA 0.452 4.979 4.527 0.001 0.000 0.381 75 F C -1.236 174.594 175.800 0.051 0.000 1.069 75 F CA -1.605 56.397 58.000 0.003 0.000 1.231 75 F CB 0.764 39.743 39.000 -0.034 0.000 1.086 75 F HN 0.005 nan 8.300 nan 0.000 0.564 76 P HA -0.024 nan 4.420 nan 0.000 0.264 76 P C -0.931 176.265 177.300 -0.173 0.000 1.537 76 P CA 0.223 63.137 63.100 -0.311 0.000 1.189 76 P CB -0.370 31.109 31.700 -0.370 0.000 1.687 77 F N 5.285 125.243 119.950 0.013 0.000 2.371 77 F HA 0.263 4.790 4.527 0.001 0.000 0.363 77 F C 0.155 176.033 175.800 0.131 0.000 1.122 77 F CA -0.843 57.233 58.000 0.127 0.000 1.129 77 F CB -0.175 38.973 39.000 0.248 0.000 1.173 77 F HN 0.179 nan 8.300 nan 0.000 0.489 78 Y N 3.019 123.174 120.300 -0.242 0.000 3.234 78 Y HA -0.311 4.239 4.550 0.001 0.000 0.207 78 Y C 0.865 176.692 175.900 -0.122 0.000 1.316 78 Y CA 1.023 58.966 58.100 -0.261 0.000 1.309 78 Y CB -2.244 35.965 38.460 -0.419 0.000 1.408 78 Y HN 0.743 nan 8.280 nan 0.000 0.544 79 D N -2.414 117.995 120.400 0.015 0.000 3.077 79 D HA -0.217 4.423 4.640 0.000 0.000 0.212 79 D C 0.041 176.350 176.300 0.016 0.000 1.125 79 D CA 1.476 55.477 54.000 0.001 0.000 0.970 79 D CB -0.940 39.865 40.800 0.009 0.000 1.110 79 D HN 0.645 nan 8.370 nan 0.000 0.419 80 K N -0.302 120.131 120.400 0.055 0.000 2.471 80 K HA 0.499 4.819 4.320 0.000 0.000 0.252 80 K C -3.162 173.494 176.600 0.094 0.000 0.938 80 K CA -2.099 54.227 56.287 0.066 0.000 0.796 80 K CB 2.761 35.312 32.500 0.085 0.000 1.161 80 K HN 0.010 nan 8.250 nan 0.000 0.425 81 P HA 0.041 nan 4.420 nan 0.000 0.267 81 P C -0.524 176.828 177.300 0.088 0.000 1.209 81 P CA 0.277 63.409 63.100 0.054 0.000 0.763 81 P CB 0.463 32.173 31.700 0.018 0.000 0.816 82 M N 3.894 123.573 119.600 0.131 0.000 2.238 82 M HA 0.177 4.657 4.480 0.000 0.000 0.347 82 M C 0.731 177.046 176.300 0.025 0.000 1.173 82 M CA 0.393 55.753 55.300 0.100 0.000 1.147 82 M CB 0.482 33.154 32.600 0.120 0.000 1.547 82 M HN 0.094 nan 8.290 nan 0.000 0.455 83 R N 4.051 124.531 120.500 -0.035 0.000 2.393 83 R HA 0.651 4.991 4.340 0.000 0.000 0.315 83 R C -1.039 175.176 176.300 -0.141 0.000 0.952 83 R CA -0.350 55.706 56.100 -0.073 0.000 0.842 83 R CB 0.655 30.910 30.300 -0.075 0.000 1.163 83 R HN 0.701 nan 8.270 nan 0.000 0.450 84 I N 2.887 123.380 120.570 -0.129 0.000 2.569 84 I HA 0.402 4.572 4.170 0.000 0.000 0.296 84 I C 0.110 176.124 176.117 -0.173 0.000 1.028 84 I CA -0.826 60.368 61.300 -0.177 0.000 1.082 84 I CB 2.146 40.050 38.000 -0.161 0.000 1.264 84 I HN 0.459 nan 8.210 nan 0.000 0.429 85 Q N 3.707 123.412 119.800 -0.158 0.000 2.534 85 Q HA 0.478 4.818 4.340 0.000 0.000 0.290 85 Q C -1.850 174.117 176.000 -0.056 0.000 0.991 85 Q CA -1.043 54.689 55.803 -0.119 0.000 0.783 85 Q CB 1.759 30.515 28.738 0.031 0.000 1.470 85 Q HN 0.391 nan 8.270 nan 0.000 0.406 86 Y N 0.760 121.096 120.300 0.060 0.000 2.397 86 Y HA 0.446 4.996 4.550 -0.000 0.000 0.335 86 Y C 0.738 176.712 175.900 0.124 0.000 1.213 86 Y CA 0.309 58.454 58.100 0.075 0.000 1.391 86 Y CB 0.921 39.408 38.460 0.046 0.000 1.293 86 Y HN 0.756 nan 8.280 nan 0.000 0.557 87 A N 3.371 126.396 122.820 0.341 0.000 2.445 87 A HA 0.135 4.455 4.320 0.000 0.000 0.242 87 A C 1.259 178.950 177.584 0.178 0.000 1.075 87 A CA -0.446 51.766 52.037 0.291 0.000 0.777 87 A CB 0.288 19.503 19.000 0.358 0.000 1.013 87 A HN 0.974 nan 8.150 nan 0.000 0.493 88 K N -0.012 120.451 120.400 0.104 0.000 2.063 88 K HA -0.086 4.234 4.320 0.000 0.000 0.208 88 K C 0.597 177.222 176.600 0.041 0.000 1.048 88 K CA 1.808 58.129 56.287 0.056 0.000 0.928 88 K CB -0.237 32.271 32.500 0.014 0.000 0.713 88 K HN 0.893 nan 8.250 nan 0.000 0.442 89 T N -0.816 113.758 114.554 0.033 0.000 2.841 89 T HA 0.169 4.520 4.350 0.000 0.000 0.285 89 T C -0.848 173.864 174.700 0.021 0.000 0.991 89 T CA -1.154 60.953 62.100 0.011 0.000 0.966 89 T CB 1.799 70.654 68.868 -0.021 0.000 0.962 89 T HN -0.144 nan 8.240 nan 0.000 0.438 90 D N 2.708 123.128 120.400 0.033 0.000 2.401 90 D HA 0.099 4.739 4.640 0.000 0.000 0.254 90 D C 0.512 176.814 176.300 0.002 0.000 1.192 90 D CA 0.561 54.594 54.000 0.054 0.000 0.885 90 D CB 1.033 41.885 40.800 0.086 0.000 1.147 90 D HN 0.671 nan 8.370 nan 0.000 0.478 91 S N 2.693 118.382 115.700 -0.017 0.000 2.642 91 S HA -0.146 4.324 4.470 0.000 0.000 0.308 91 S C 1.345 175.906 174.600 -0.063 0.000 1.255 91 S CA -0.092 58.067 58.200 -0.068 0.000 1.057 91 S CB 0.308 63.461 63.200 -0.077 0.000 0.785 91 S HN 0.519 nan 8.310 nan 0.000 0.500 92 D N 4.856 125.215 120.400 -0.068 0.000 2.378 92 D HA -0.133 4.507 4.640 0.000 0.000 0.222 92 D C 1.597 177.859 176.300 -0.064 0.000 0.980 92 D CA 0.627 54.592 54.000 -0.059 0.000 0.907 92 D CB -0.200 40.568 40.800 -0.053 0.000 0.899 92 D HN 0.704 nan 8.370 nan 0.000 0.527 93 I N 0.412 120.940 120.570 -0.071 0.000 2.454 93 I HA -0.231 3.939 4.170 0.000 0.000 0.254 93 I C 2.232 178.300 176.117 -0.082 0.000 1.156 93 I CA 0.313 61.573 61.300 -0.067 0.000 1.433 93 I CB -0.109 37.852 38.000 -0.064 0.000 1.082 93 I HN -0.017 nan 8.210 nan 0.000 0.432 94 I N 1.172 121.673 120.570 -0.114 0.000 2.127 94 I HA -0.279 3.891 4.170 0.000 0.000 0.241 94 I C 2.891 178.933 176.117 -0.126 0.000 1.075 94 I CA 1.834 63.026 61.300 -0.180 0.000 1.334 94 I CB -1.528 36.287 38.000 -0.308 0.000 1.040 94 I HN 0.178 nan 8.210 nan 0.000 0.405 95 A N 0.800 123.565 122.820 -0.091 0.000 1.902 95 A HA -0.217 4.103 4.320 0.000 0.000 0.217 95 A C 2.375 179.929 177.584 -0.049 0.000 1.181 95 A CA 1.620 53.621 52.037 -0.060 0.000 0.623 95 A CB -0.482 18.491 19.000 -0.045 0.000 0.818 95 A HN 0.380 nan 8.150 nan 0.000 0.443 96 K N -0.993 119.378 120.400 -0.048 0.000 2.025 96 K HA -0.005 4.315 4.320 0.000 0.000 0.207 96 K C 0.986 177.565 176.600 -0.035 0.000 1.049 96 K CA 0.863 57.127 56.287 -0.038 0.000 0.933 96 K CB -0.233 32.245 32.500 -0.037 0.000 0.714 96 K HN 0.487 nan 8.250 nan 0.000 0.438 97 M N 0.000 119.575 119.600 -0.042 0.000 2.572 97 M HA 0.000 4.480 4.480 0.000 0.000 0.227 97 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 97 M CB 0.000 32.579 32.600 -0.036 0.000 1.302 97 M HN 0.000 nan 8.290 nan 0.000 0.411