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 3e0z_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXITSIARQS IILKCLRQKS VLVSNYELYY TAGLAKKCFG IAVDADXEPK DATA SEQUENCE QLLEELQKHI DKVSPADEQE KYLIHLLGNY EPDDTHDEQT VELFHXGETE DATA SEQUENCE EHIWQVS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.854 174.900 -0.077 0.000 0.946 0 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 3 T N -0.343 114.112 114.554 -0.166 0.000 2.737 3 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 3 T C 1.964 176.582 174.700 -0.136 0.000 1.038 3 T CA 1.795 63.823 62.100 -0.120 0.000 1.144 3 T CB -0.577 68.249 68.868 -0.070 0.000 0.866 3 T HN 0.404 nan 8.240 nan 0.000 0.434 4 S N 1.797 117.428 115.700 -0.115 0.000 2.383 4 S HA 0.001 4.471 4.470 -0.000 0.000 0.227 4 S C 2.134 176.664 174.600 -0.117 0.000 1.026 4 S CA 0.889 59.020 58.200 -0.113 0.000 0.981 4 S CB -0.975 62.176 63.200 -0.082 0.000 0.818 4 S HN 0.555 nan 8.310 nan 0.000 0.472 5 I N 2.391 122.901 120.570 -0.101 0.000 2.142 5 I HA -0.180 3.990 4.170 -0.000 0.000 0.240 5 I C 3.116 179.188 176.117 -0.075 0.000 1.078 5 I CA 1.327 62.582 61.300 -0.076 0.000 1.343 5 I CB -0.691 37.271 38.000 -0.064 0.000 1.046 5 I HN 0.439 nan 8.210 nan 0.000 0.405 6 A N 0.594 123.360 122.820 -0.090 0.000 1.902 6 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 6 A C 2.427 179.892 177.584 -0.198 0.000 1.181 6 A CA 1.789 53.788 52.037 -0.063 0.000 0.623 6 A CB -0.654 18.357 19.000 0.018 0.000 0.818 6 A HN 0.364 nan 8.150 nan 0.000 0.443 7 R N -0.739 119.514 120.500 -0.412 0.000 2.070 7 R HA -0.238 4.102 4.340 -0.000 0.000 0.233 7 R C 2.409 178.534 176.300 -0.292 0.000 1.137 7 R CA 2.070 57.726 56.100 -0.741 0.000 0.945 7 R CB -0.357 29.544 30.300 -0.665 0.000 0.845 7 R HN 0.528 nan 8.270 nan 0.000 0.430 8 Q N 0.306 120.013 119.800 -0.156 0.000 2.061 8 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 8 Q C 2.115 178.118 176.000 0.004 0.000 0.984 8 Q CA 2.480 58.254 55.803 -0.050 0.000 0.846 8 Q CB -0.503 28.208 28.738 -0.045 0.000 0.902 8 Q HN 0.314 nan 8.270 nan 0.000 0.421 9 S N -0.977 114.723 115.700 0.000 0.000 2.359 9 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 9 S C 1.764 176.421 174.600 0.095 0.000 1.035 9 S CA 1.314 59.539 58.200 0.042 0.000 1.018 9 S CB -0.328 62.896 63.200 0.041 0.000 0.876 9 S HN 0.460 nan 8.310 nan 0.000 0.448 10 I N 1.532 122.183 120.570 0.135 0.000 2.252 10 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 10 I C 2.253 178.561 176.117 0.318 0.000 1.102 10 I CA 1.111 62.565 61.300 0.257 0.000 1.385 10 I CB -1.275 36.967 38.000 0.404 0.000 1.064 10 I HN 0.367 nan 8.210 nan 0.000 0.414 11 I N 0.489 121.242 120.570 0.305 0.000 2.127 11 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 11 I C 2.588 178.827 176.117 0.204 0.000 1.075 11 I CA 1.408 62.929 61.300 0.369 0.000 1.334 11 I CB -0.324 37.848 38.000 0.286 0.000 1.040 11 I HN 0.149 nan 8.210 nan 0.000 0.405 12 L N 0.373 121.665 121.223 0.114 0.000 2.042 12 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 12 L C 2.567 179.433 176.870 -0.006 0.000 1.076 12 L CA 1.578 56.443 54.840 0.042 0.000 0.749 12 L CB -0.567 41.508 42.059 0.028 0.000 0.893 12 L HN 0.182 nan 8.230 nan 0.000 0.432 13 K N -0.794 119.625 120.400 0.031 0.000 2.057 13 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 13 K C 2.153 178.628 176.600 -0.209 0.000 1.049 13 K CA 1.658 57.930 56.287 -0.026 0.000 0.931 13 K CB -0.323 32.261 32.500 0.141 0.000 0.714 13 K HN 0.376 nan 8.250 nan 0.000 0.440 14 C N 0.698 119.965 119.300 -0.055 0.000 2.450 14 C HA 0.028 4.488 4.460 -0.000 0.000 0.279 14 C C 2.458 177.247 174.990 -0.336 0.000 1.335 14 C CA 0.270 59.177 59.018 -0.185 0.000 1.749 14 C CB -0.719 26.916 27.740 -0.176 0.000 1.963 14 C HN 0.394 nan 8.230 nan 0.000 0.501 15 L N 0.304 121.394 121.223 -0.221 0.000 2.072 15 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 15 L C 2.757 179.505 176.870 -0.204 0.000 1.079 15 L CA 1.471 56.193 54.840 -0.196 0.000 0.752 15 L CB -0.508 41.502 42.059 -0.081 0.000 0.906 15 L HN 0.309 nan 8.230 nan 0.000 0.436 16 R N -0.240 120.131 120.500 -0.216 0.000 2.200 16 R HA 0.021 4.361 4.340 -0.000 0.000 0.208 16 R C 0.079 176.184 176.300 -0.325 0.000 1.033 16 R CA 0.064 56.037 56.100 -0.212 0.000 1.000 16 R CB 0.043 30.250 30.300 -0.155 0.000 0.906 16 R HN 0.293 nan 8.270 nan 0.000 0.462 17 Q N 0.854 120.293 119.800 -0.603 0.000 2.464 17 Q HA -0.154 4.186 4.340 -0.000 0.000 0.304 17 Q C -1.089 174.460 176.000 -0.752 0.000 1.401 17 Q CA 0.747 55.917 55.803 -1.056 0.000 0.806 17 Q CB -0.749 27.715 28.738 -0.458 0.000 1.134 17 Q HN 0.083 nan 8.270 nan 0.000 0.411 18 K N -0.125 119.894 120.400 -0.635 0.000 2.508 18 K HA 0.708 5.028 4.320 -0.000 0.000 0.260 18 K C 0.103 176.762 176.600 0.099 0.000 0.949 18 K CA -0.203 56.005 56.287 -0.131 0.000 0.834 18 K CB 2.177 34.625 32.500 -0.087 0.000 1.365 18 K HN 0.214 nan 8.250 nan 0.000 0.437 19 S N -0.632 115.199 115.700 0.218 0.000 3.697 19 S HA -0.184 4.286 4.470 -0.000 0.000 0.638 19 S C -0.523 174.300 174.600 0.372 0.000 2.176 19 S CA 0.499 58.844 58.200 0.243 0.000 2.349 19 S CB -0.663 62.624 63.200 0.145 0.000 0.329 19 S HN 0.954 nan 8.310 nan 0.000 1.794 20 V N -0.694 119.359 119.914 0.231 0.000 3.167 20 V HA 0.778 4.898 4.120 -0.000 0.000 0.310 20 V C -0.014 176.121 176.094 0.068 0.000 1.207 20 V CA -1.177 61.208 62.300 0.143 0.000 1.059 20 V CB 1.424 33.305 31.823 0.098 0.000 1.079 20 V HN 1.013 nan 8.190 nan 0.000 0.446 21 L N 1.428 122.622 121.223 -0.049 0.000 2.455 21 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 21 L C 0.985 177.755 176.870 -0.167 0.000 1.174 21 L CA 0.278 54.975 54.840 -0.239 0.000 0.869 21 L CB 1.359 43.009 42.059 -0.683 0.000 1.130 21 L HN 0.830 nan 8.230 nan 0.000 0.474 22 V N -1.105 118.755 119.914 -0.090 0.000 3.346 22 V HA 0.335 4.455 4.120 -0.000 0.000 0.309 22 V C 0.264 176.435 176.094 0.128 0.000 1.457 22 V CA 0.289 62.641 62.300 0.088 0.000 1.069 22 V CB 0.192 32.072 31.823 0.095 0.000 0.944 22 V HN 0.757 nan 8.190 nan 0.000 0.449 23 S N -1.051 114.661 115.700 0.019 0.000 2.567 23 S HA 0.470 4.940 4.470 -0.000 0.000 0.270 23 S C -0.132 174.502 174.600 0.056 0.000 1.152 23 S CA -0.253 58.017 58.200 0.117 0.000 0.835 23 S CB 1.397 64.691 63.200 0.155 0.000 1.115 23 S HN 0.020 nan 8.310 nan 0.000 0.459 24 N N 0.149 118.903 118.700 0.091 0.000 2.309 24 N HA 0.051 4.791 4.740 -0.000 0.000 0.182 24 N C 1.033 176.623 175.510 0.134 0.000 1.018 24 N CA 1.263 54.396 53.050 0.139 0.000 0.876 24 N CB -0.743 37.801 38.487 0.095 0.000 0.972 24 N HN 0.641 nan 8.380 nan 0.000 0.434 25 Y N 1.468 121.876 120.300 0.179 0.000 2.128 25 Y HA -0.103 4.447 4.550 0.000 0.000 0.284 25 Y C 2.226 178.232 175.900 0.177 0.000 1.154 25 Y CA 0.977 59.167 58.100 0.151 0.000 1.149 25 Y CB -0.568 37.940 38.460 0.080 0.000 0.976 25 Y HN 0.173 nan 8.280 nan 0.000 0.505 26 E N -0.277 120.070 120.200 0.244 0.000 2.085 26 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 26 E C 2.146 178.821 176.600 0.124 0.000 0.994 26 E CA 1.276 57.772 56.400 0.160 0.000 0.801 26 E CB -0.448 29.281 29.700 0.048 0.000 0.743 26 E HN 0.297 nan 8.360 nan 0.000 0.453 27 L N 0.271 121.513 121.223 0.032 0.000 2.012 27 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 27 L C 2.028 178.945 176.870 0.078 0.000 1.073 27 L CA 1.819 56.657 54.840 -0.002 0.000 0.748 27 L CB -0.631 41.447 42.059 0.032 0.000 0.891 27 L HN 0.098 nan 8.230 nan 0.000 0.431 28 Y N -1.924 118.464 120.300 0.147 0.000 2.242 28 Y HA -0.259 4.292 4.550 0.001 0.000 0.291 28 Y C 2.478 178.478 175.900 0.167 0.000 1.137 28 Y CA 2.147 60.383 58.100 0.227 0.000 1.181 28 Y CB -0.804 37.816 38.460 0.266 0.000 0.989 28 Y HN 0.343 nan 8.280 nan 0.000 0.527 29 Y N 0.570 120.974 120.300 0.172 0.000 2.145 29 Y HA -0.248 4.303 4.550 0.001 0.000 0.286 29 Y C 2.418 178.280 175.900 -0.062 0.000 1.145 29 Y CA 2.119 60.238 58.100 0.031 0.000 1.148 29 Y CB -0.776 37.715 38.460 0.051 0.000 0.981 29 Y HN 0.020 nan 8.280 nan 0.000 0.507 30 T N 0.834 115.339 114.554 -0.081 0.000 2.720 30 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 30 T C 2.125 176.698 174.700 -0.211 0.000 1.037 30 T CA 1.504 63.513 62.100 -0.152 0.000 1.144 30 T CB -0.823 68.047 68.868 0.003 0.000 0.864 30 T HN 0.493 nan 8.240 nan 0.000 0.444 31 A N 1.430 124.156 122.820 -0.156 0.000 1.902 31 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 31 A C 2.642 179.994 177.584 -0.386 0.000 1.181 31 A CA 1.871 53.835 52.037 -0.122 0.000 0.623 31 A CB -1.378 17.644 19.000 0.037 0.000 0.818 31 A HN 0.515 nan 8.150 nan 0.000 0.443 32 G N -0.176 108.151 108.800 -0.787 0.000 2.421 32 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 32 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 32 G C 1.554 176.030 174.900 -0.705 0.000 1.171 32 G CA 1.016 45.408 45.100 -1.180 0.000 0.775 32 G HN 0.431 nan 8.290 nan 0.000 0.543 33 L N 0.694 121.520 121.223 -0.662 0.000 2.083 33 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 33 L C 3.416 179.978 176.870 -0.513 0.000 1.083 33 L CA 1.005 55.491 54.840 -0.590 0.000 0.752 33 L CB -0.408 41.276 42.059 -0.625 0.000 0.899 33 L HN 0.319 nan 8.230 nan 0.000 0.433 34 A N 0.065 122.638 122.820 -0.413 0.000 1.902 34 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 34 A C 2.409 179.851 177.584 -0.235 0.000 1.181 34 A CA 1.971 53.800 52.037 -0.347 0.000 0.623 34 A CB -0.443 18.565 19.000 0.014 0.000 0.818 34 A HN 0.335 nan 8.150 nan 0.000 0.443 35 K N -0.032 120.253 120.400 -0.193 0.000 2.026 35 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 35 K C 2.223 178.740 176.600 -0.139 0.000 1.048 35 K CA 1.897 58.126 56.287 -0.097 0.000 0.929 35 K CB -0.216 32.249 32.500 -0.060 0.000 0.713 35 K HN 0.461 nan 8.250 nan 0.000 0.439 36 K N 0.211 120.468 120.400 -0.239 0.000 2.002 36 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 36 K C 2.049 178.520 176.600 -0.215 0.000 1.048 36 K CA 1.928 58.085 56.287 -0.217 0.000 0.930 36 K CB -0.184 32.151 32.500 -0.274 0.000 0.714 36 K HN 0.294 nan 8.250 nan 0.000 0.438 37 C N -0.035 119.046 119.300 -0.364 0.000 2.475 37 C HA 0.048 4.508 4.460 -0.000 0.000 0.279 37 C C 1.997 176.874 174.990 -0.187 0.000 1.322 37 C CA 0.075 58.858 59.018 -0.392 0.000 1.734 37 C CB -0.778 26.516 27.740 -0.744 0.000 2.005 37 C HN 0.463 nan 8.230 nan 0.000 0.495 38 F N -0.113 119.828 119.950 -0.015 0.000 2.724 38 F HA 0.352 4.879 4.527 0.000 0.000 0.306 38 F C 1.939 177.723 175.800 -0.026 0.000 1.100 38 F CA 0.204 58.197 58.000 -0.010 0.000 1.255 38 F CB -1.239 37.761 39.000 0.000 0.000 1.072 38 F HN 0.238 nan 8.300 nan 0.000 0.589 39 G N 1.590 110.453 108.800 0.105 0.000 2.160 39 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.251 39 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.251 39 G C 0.286 175.204 174.900 0.030 0.000 1.008 39 G CA 0.020 45.148 45.100 0.048 0.000 0.724 39 G HN 0.330 nan 8.290 nan 0.000 0.514 40 I N 0.983 121.593 120.570 0.067 0.000 2.556 40 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 40 I C 1.351 177.495 176.117 0.045 0.000 1.114 40 I CA 0.257 61.575 61.300 0.029 0.000 1.418 40 I CB 1.241 39.310 38.000 0.116 0.000 1.394 40 I HN 0.276 nan 8.210 nan 0.000 0.552 41 A N 7.835 130.663 122.820 0.013 0.000 2.981 41 A HA 0.421 4.741 4.320 -0.000 0.000 0.280 41 A C 0.051 177.675 177.584 0.067 0.000 1.743 41 A CA -0.349 51.712 52.037 0.040 0.000 1.430 41 A CB -0.925 18.082 19.000 0.012 0.000 1.085 41 A HN 0.546 nan 8.150 nan 0.000 0.597 42 V N -0.186 119.798 119.914 0.115 0.000 2.994 42 V HA 0.916 5.036 4.120 -0.000 0.000 0.318 42 V C -0.688 175.441 176.094 0.059 0.000 1.085 42 V CA -0.763 61.598 62.300 0.102 0.000 0.998 42 V CB 1.913 33.849 31.823 0.188 0.000 1.063 42 V HN 0.753 nan 8.190 nan 0.000 0.447 43 D N 0.383 120.608 120.400 -0.292 0.000 2.602 43 D HA 0.687 5.327 4.640 -0.000 0.000 0.236 43 D C 0.572 176.185 176.300 -1.144 0.000 1.209 43 D CA -0.140 53.473 54.000 -0.644 0.000 0.831 43 D CB 1.812 42.483 40.800 -0.216 0.000 1.478 43 D HN 0.733 nan 8.370 nan 0.000 0.438 44 A N 0.762 122.776 122.820 -1.343 0.000 2.024 44 A HA 0.126 4.446 4.320 -0.000 0.000 0.220 44 A C 1.245 178.783 177.584 -0.077 0.000 1.164 44 A CA 2.019 53.598 52.037 -0.763 0.000 0.643 44 A CB -1.646 17.007 19.000 -0.578 0.000 0.806 44 A HN 0.837 nan 8.150 nan 0.000 0.451 48 P HA -0.149 nan 4.420 nan 0.000 0.214 48 P C 0.954 178.229 177.300 -0.041 0.000 1.163 48 P CA 1.793 64.914 63.100 0.035 0.000 0.889 48 P CB 0.318 32.096 31.700 0.129 0.000 0.790 49 K N -0.429 119.949 120.400 -0.038 0.000 2.097 49 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 49 K C 2.397 178.965 176.600 -0.053 0.000 1.050 49 K CA 1.192 57.451 56.287 -0.048 0.000 0.938 49 K CB -0.428 32.045 32.500 -0.045 0.000 0.718 49 K HN 0.193 nan 8.250 nan 0.000 0.442 50 Q N 1.177 120.943 119.800 -0.058 0.000 2.061 50 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 50 Q C 2.222 178.181 176.000 -0.068 0.000 0.984 50 Q CA 1.449 57.217 55.803 -0.057 0.000 0.846 50 Q CB -0.110 28.593 28.738 -0.058 0.000 0.902 50 Q HN 0.228 nan 8.270 nan 0.000 0.421 51 L N 0.508 121.664 121.223 -0.111 0.000 2.012 51 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 51 L C 2.264 179.084 176.870 -0.084 0.000 1.073 51 L CA 1.551 56.307 54.840 -0.140 0.000 0.748 51 L CB -0.740 41.132 42.059 -0.312 0.000 0.891 51 L HN 0.374 nan 8.230 nan 0.000 0.431 52 L N -0.230 120.948 121.223 -0.075 0.000 2.083 52 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 52 L C 2.521 179.377 176.870 -0.024 0.000 1.083 52 L CA 2.011 56.833 54.840 -0.031 0.000 0.752 52 L CB -0.769 41.286 42.059 -0.008 0.000 0.899 52 L HN 0.546 nan 8.230 nan 0.000 0.433 53 E N -0.844 119.335 120.200 -0.034 0.000 2.051 53 E HA -0.308 4.042 4.350 -0.000 0.000 0.192 53 E C 2.049 178.631 176.600 -0.030 0.000 0.991 53 E CA 1.356 57.735 56.400 -0.036 0.000 0.799 53 E CB -0.022 29.655 29.700 -0.038 0.000 0.748 53 E HN 0.513 nan 8.360 nan 0.000 0.449 54 E N 0.598 120.793 120.200 -0.008 0.000 2.077 54 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 54 E C 2.090 178.742 176.600 0.087 0.000 0.989 54 E CA 1.189 57.613 56.400 0.039 0.000 0.800 54 E CB -0.314 29.417 29.700 0.051 0.000 0.746 54 E HN 0.346 nan 8.360 nan 0.000 0.452 55 L N 0.133 121.394 121.223 0.063 0.000 2.017 55 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 55 L C 2.680 179.579 176.870 0.049 0.000 1.073 55 L CA 1.619 56.512 54.840 0.088 0.000 0.745 55 L CB -0.459 41.638 42.059 0.063 0.000 0.894 55 L HN 0.209 nan 8.230 nan 0.000 0.432 56 Q N -0.154 119.643 119.800 -0.005 0.000 2.291 56 Q HA -0.181 4.159 4.340 -0.000 0.000 0.205 56 Q C 2.054 177.993 176.000 -0.103 0.000 0.970 56 Q CA 0.926 56.704 55.803 -0.042 0.000 0.876 56 Q CB -0.002 28.711 28.738 -0.041 0.000 0.935 56 Q HN 0.439 nan 8.270 nan 0.000 0.455 57 K N -0.370 119.923 120.400 -0.178 0.000 2.280 57 K HA -0.120 4.199 4.320 -0.000 0.000 0.202 57 K C 1.151 177.401 176.600 -0.583 0.000 1.047 57 K CA 0.925 56.971 56.287 -0.402 0.000 0.942 57 K CB 0.176 32.308 32.500 -0.613 0.000 0.739 57 K HN 0.387 nan 8.250 nan 0.000 0.457 58 H N -1.978 117.080 119.070 -0.021 0.000 3.457 58 H HA 0.082 4.637 4.556 -0.000 0.000 0.255 58 H C 1.613 176.898 175.328 -0.071 0.000 1.082 58 H CA -0.156 55.872 56.048 -0.034 0.000 1.189 58 H CB 0.262 30.015 29.762 -0.014 0.000 1.511 58 H HN -0.005 nan 8.280 nan 0.000 0.527 59 I N 2.313 122.902 120.570 0.032 0.000 2.335 59 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 59 I C 1.331 177.376 176.117 -0.122 0.000 1.129 59 I CA 1.490 62.751 61.300 -0.065 0.000 1.402 59 I CB -0.060 37.931 38.000 -0.015 0.000 1.069 59 I HN 0.066 nan 8.210 nan 0.000 0.424 60 D N 0.124 120.478 120.400 -0.076 0.000 2.363 60 D HA -0.057 4.583 4.640 -0.000 0.000 0.220 60 D C 1.618 177.875 176.300 -0.072 0.000 0.994 60 D CA 0.471 54.427 54.000 -0.073 0.000 0.890 60 D CB 0.036 40.803 40.800 -0.054 0.000 0.906 60 D HN 0.351 nan 8.370 nan 0.000 0.530 61 K N 0.367 120.726 120.400 -0.068 0.000 2.353 61 K HA 0.142 4.462 4.320 -0.000 0.000 0.195 61 K C 0.490 177.035 176.600 -0.092 0.000 1.031 61 K CA -0.080 56.175 56.287 -0.053 0.000 1.079 61 K CB 1.073 33.570 32.500 -0.006 0.000 0.857 61 K HN -0.003 nan 8.250 nan 0.000 0.535 62 V N 2.149 121.955 119.914 -0.181 0.000 2.715 62 V HA 0.043 4.163 4.120 -0.000 0.000 0.299 62 V C 0.389 176.355 176.094 -0.214 0.000 1.054 62 V CA -0.007 62.120 62.300 -0.289 0.000 1.077 62 V CB 1.334 32.721 31.823 -0.727 0.000 0.972 62 V HN 0.059 nan 8.190 nan 0.000 0.484 63 S N 6.025 121.643 115.700 -0.137 0.000 2.474 63 S HA 0.388 4.858 4.470 -0.000 0.000 0.320 63 S C -2.073 172.516 174.600 -0.018 0.000 1.067 63 S CA -0.807 57.356 58.200 -0.061 0.000 1.127 63 S CB 0.840 64.028 63.200 -0.021 0.000 0.971 63 S HN 0.729 nan 8.310 nan 0.000 0.472 64 P HA 0.229 nan 4.420 nan 0.000 0.271 64 P C 0.317 177.686 177.300 0.116 0.000 1.216 64 P CA -0.340 62.830 63.100 0.118 0.000 0.776 64 P CB 1.012 32.776 31.700 0.107 0.000 0.881 65 A N 2.550 125.469 122.820 0.164 0.000 2.119 65 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 65 A C 0.530 178.164 177.584 0.083 0.000 1.152 65 A CA 1.314 53.420 52.037 0.115 0.000 0.708 65 A CB -0.609 18.469 19.000 0.130 0.000 0.805 65 A HN 0.763 nan 8.150 nan 0.000 0.460 66 D N -4.384 116.063 120.400 0.078 0.000 2.713 66 D HA 0.200 4.840 4.640 -0.000 0.000 0.306 66 D C 0.119 176.413 176.300 -0.010 0.000 1.299 66 D CA -0.557 53.456 54.000 0.022 0.000 0.823 66 D CB -0.031 40.773 40.800 0.008 0.000 1.353 66 D HN -0.204 nan 8.370 nan 0.000 0.447 67 E N -0.596 119.567 120.200 -0.062 0.000 2.153 67 E HA -0.153 4.196 4.350 -0.000 0.000 0.194 67 E C 1.459 177.982 176.600 -0.127 0.000 0.988 67 E CA 1.351 57.708 56.400 -0.072 0.000 0.811 67 E CB -0.054 29.591 29.700 -0.092 0.000 0.746 67 E HN 0.419 nan 8.360 nan 0.000 0.466 68 Q N 0.668 120.274 119.800 -0.323 0.000 2.083 68 Q HA -0.072 4.268 4.340 -0.000 0.000 0.198 68 Q C 1.953 177.782 176.000 -0.284 0.000 0.969 68 Q CA 1.067 56.476 55.803 -0.658 0.000 0.838 68 Q CB -0.084 27.579 28.738 -1.793 0.000 0.900 68 Q HN 0.361 nan 8.270 nan 0.000 0.436 69 E N 0.330 120.527 120.200 -0.005 0.000 2.106 69 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 69 E C 1.786 178.565 176.600 0.298 0.000 0.984 69 E CA 0.806 57.385 56.400 0.298 0.000 0.806 69 E CB -0.044 29.898 29.700 0.402 0.000 0.750 69 E HN 0.224 nan 8.360 nan 0.000 0.458 70 K N 0.236 120.729 120.400 0.155 0.000 2.097 70 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 70 K C 1.949 178.626 176.600 0.128 0.000 1.049 70 K CA 1.092 57.447 56.287 0.113 0.000 0.933 70 K CB -0.112 32.429 32.500 0.067 0.000 0.717 70 K HN 0.092 nan 8.250 nan 0.000 0.442 71 Y N 1.289 121.606 120.300 0.028 0.000 2.314 71 Y HA -0.090 4.459 4.550 -0.000 0.000 0.293 71 Y C 1.727 177.714 175.900 0.144 0.000 1.129 71 Y CA 1.086 59.222 58.100 0.060 0.000 1.201 71 Y CB 0.047 38.493 38.460 -0.022 0.000 0.999 71 Y HN 0.011 nan 8.280 nan 0.000 0.541 72 L N -0.673 120.686 121.223 0.225 0.000 2.079 72 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 72 L C 2.188 179.151 176.870 0.156 0.000 1.081 72 L CA 1.476 56.455 54.840 0.231 0.000 0.752 72 L CB -0.602 41.657 42.059 0.334 0.000 0.896 72 L HN 0.250 nan 8.230 nan 0.000 0.433 73 I N -1.066 119.587 120.570 0.139 0.000 2.226 73 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 73 I C 2.611 178.709 176.117 -0.032 0.000 1.100 73 I CA 1.315 62.639 61.300 0.040 0.000 1.374 73 I CB -0.437 37.549 38.000 -0.022 0.000 1.057 73 I HN 0.280 nan 8.210 nan 0.000 0.413 74 H N 1.399 120.344 119.070 -0.208 0.000 2.321 74 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 74 H C 2.135 177.308 175.328 -0.257 0.000 1.087 74 H CA 1.809 57.664 56.048 -0.321 0.000 1.319 74 H CB -0.169 29.191 29.762 -0.669 0.000 1.379 74 H HN 0.166 nan 8.280 nan 0.000 0.501 75 L N -0.248 120.791 121.223 -0.307 0.000 2.012 75 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 75 L C 2.448 179.233 176.870 -0.141 0.000 1.073 75 L CA 1.299 56.016 54.840 -0.206 0.000 0.748 75 L CB -0.428 41.617 42.059 -0.023 0.000 0.891 75 L HN 0.324 nan 8.230 nan 0.000 0.431 76 L N -0.684 120.497 121.223 -0.069 0.000 2.376 76 L HA -0.026 4.314 4.340 -0.000 0.000 0.219 76 L C 2.310 179.160 176.870 -0.033 0.000 1.133 76 L CA 0.755 55.584 54.840 -0.019 0.000 0.816 76 L CB -0.692 41.386 42.059 0.032 0.000 0.933 76 L HN 0.284 nan 8.230 nan 0.000 0.449 77 G N -0.902 107.845 108.800 -0.089 0.000 2.985 77 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.209 77 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.209 77 G C 0.589 175.433 174.900 -0.093 0.000 1.165 77 G CA -0.070 44.981 45.100 -0.082 0.000 0.776 77 G HN 0.268 nan 8.290 nan 0.000 0.541 78 N N -0.423 118.206 118.700 -0.119 0.000 2.733 78 N HA 0.227 4.967 4.740 -0.000 0.000 0.271 78 N C -2.021 173.521 175.510 0.052 0.000 1.720 78 N CA -0.327 52.669 53.050 -0.090 0.000 0.803 78 N CB 1.382 39.720 38.487 -0.248 0.000 1.208 78 N HN 0.232 nan 8.380 nan 0.000 0.498 79 Y N 0.349 120.601 120.300 -0.080 0.000 2.482 79 Y HA 0.261 4.810 4.550 -0.001 0.000 0.334 79 Y C -1.208 174.672 175.900 -0.034 0.000 1.091 79 Y CA -0.767 57.304 58.100 -0.047 0.000 1.027 79 Y CB 1.489 39.925 38.460 -0.038 0.000 1.306 79 Y HN 0.015 nan 8.280 nan 0.000 0.446 80 E N 7.737 127.539 120.200 -0.663 0.000 2.121 80 E HA 0.309 4.659 4.350 -0.000 0.000 0.255 80 E C -2.511 173.527 176.600 -0.937 0.000 0.906 80 E CA -2.077 53.986 56.400 -0.562 0.000 0.745 80 E CB 1.076 30.604 29.700 -0.287 0.000 1.155 80 E HN 0.333 nan 8.360 nan 0.000 0.424 81 P HA 0.027 nan 4.420 nan 0.000 0.274 81 P C -0.672 176.503 177.300 -0.210 0.000 1.237 81 P CA -0.318 62.487 63.100 -0.491 0.000 0.793 81 P CB 0.915 32.549 31.700 -0.109 0.000 0.977 82 D N -0.260 120.097 120.400 -0.072 0.000 2.539 82 D HA 0.094 4.734 4.640 -0.000 0.000 0.276 82 D C 0.423 176.722 176.300 -0.001 0.000 1.206 82 D CA -0.399 53.581 54.000 -0.034 0.000 1.081 82 D CB -0.286 40.508 40.800 -0.010 0.000 1.142 82 D HN 0.305 nan 8.370 nan 0.000 0.595 83 D N -1.980 118.421 120.400 0.003 0.000 2.319 83 D HA -0.006 4.634 4.640 -0.000 0.000 0.230 83 D C -0.230 176.088 176.300 0.031 0.000 1.094 83 D CA -0.217 53.795 54.000 0.021 0.000 0.856 83 D CB -1.012 39.798 40.800 0.015 0.000 0.915 83 D HN 0.182 nan 8.370 nan 0.000 0.517 84 T N 0.960 115.515 114.554 0.001 0.000 2.769 84 T HA 0.029 4.379 4.350 -0.000 0.000 0.293 84 T C -0.165 174.521 174.700 -0.023 0.000 0.931 84 T CA 0.031 62.099 62.100 -0.054 0.000 1.139 84 T CB 0.098 68.846 68.868 -0.199 0.000 0.881 84 T HN 0.339 nan 8.240 nan 0.000 0.532 85 H N 3.143 122.118 119.070 -0.159 0.000 2.696 85 H HA 0.182 4.738 4.556 0.000 0.000 0.221 85 H C -0.910 174.320 175.328 -0.164 0.000 1.399 85 H CA -0.763 55.140 56.048 -0.242 0.000 1.408 85 H CB 0.330 30.016 29.762 -0.126 0.000 1.853 85 H HN 0.730 nan 8.280 nan 0.000 0.546 86 D N -0.264 120.024 120.400 -0.187 0.000 2.539 86 D HA 0.035 4.675 4.640 -0.000 0.000 0.276 86 D C 1.090 177.308 176.300 -0.136 0.000 1.206 86 D CA -0.618 53.305 54.000 -0.128 0.000 1.081 86 D CB 0.789 41.597 40.800 0.013 0.000 1.142 86 D HN 0.331 nan 8.370 nan 0.000 0.595 87 E N -1.195 118.966 120.200 -0.066 0.000 2.204 87 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 87 E C 1.685 178.295 176.600 0.016 0.000 0.990 87 E CA 1.100 57.479 56.400 -0.035 0.000 0.821 87 E CB -0.007 29.684 29.700 -0.016 0.000 0.750 87 E HN 0.361 nan 8.360 nan 0.000 0.477 88 Q N -0.506 119.329 119.800 0.058 0.000 2.137 88 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 88 Q C 2.344 178.446 176.000 0.171 0.000 0.960 88 Q CA 1.806 57.660 55.803 0.086 0.000 0.847 88 Q CB -0.385 28.346 28.738 -0.013 0.000 0.915 88 Q HN 0.416 nan 8.270 nan 0.000 0.448 89 T N -2.316 112.328 114.554 0.151 0.000 2.746 89 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 89 T C 1.907 176.597 174.700 -0.017 0.000 1.039 89 T CA 1.284 63.363 62.100 -0.036 0.000 1.142 89 T CB -0.694 67.820 68.868 -0.590 0.000 0.866 89 T HN 0.039 nan 8.240 nan 0.000 0.444 90 V N 2.012 121.903 119.914 -0.039 0.000 2.295 90 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 90 V C 2.877 179.051 176.094 0.133 0.000 1.049 90 V CA 2.290 64.609 62.300 0.031 0.000 1.024 90 V CB -0.864 30.962 31.823 0.005 0.000 0.648 90 V HN 0.516 nan 8.190 nan 0.000 0.447 91 E N 0.422 120.729 120.200 0.180 0.000 2.077 91 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 91 E C 2.037 178.780 176.600 0.238 0.000 0.989 91 E CA 1.448 57.989 56.400 0.235 0.000 0.800 91 E CB -0.459 29.328 29.700 0.145 0.000 0.746 91 E HN 0.535 nan 8.360 nan 0.000 0.452 92 L N -0.315 121.045 121.223 0.228 0.000 2.079 92 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 92 L C 2.295 179.364 176.870 0.332 0.000 1.081 92 L CA 1.328 56.341 54.840 0.289 0.000 0.752 92 L CB -0.456 41.790 42.059 0.312 0.000 0.896 92 L HN 0.216 nan 8.230 nan 0.000 0.433 93 F N -0.253 119.804 119.950 0.179 0.000 2.102 93 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 93 F C 2.003 177.807 175.800 0.008 0.000 1.105 93 F CA 0.996 59.041 58.000 0.076 0.000 1.239 93 F CB -0.192 38.834 39.000 0.043 0.000 0.991 93 F HN 0.087 nan 8.300 nan 0.000 0.474 97 E N 1.047 121.005 120.200 -0.403 0.000 2.150 97 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 97 E C 1.774 178.283 176.600 -0.152 0.000 0.985 97 E CA 1.876 58.098 56.400 -0.297 0.000 0.814 97 E CB -0.381 29.189 29.700 -0.217 0.000 0.752 97 E HN 0.478 nan 8.360 nan 0.000 0.466 98 T N -1.353 113.150 114.554 -0.086 0.000 3.176 98 T HA 0.120 4.470 4.350 -0.000 0.000 0.263 98 T C 0.211 174.866 174.700 -0.076 0.000 1.021 98 T CA -0.397 61.670 62.100 -0.055 0.000 0.905 98 T CB 0.155 69.024 68.868 0.001 0.000 1.057 98 T HN 0.023 nan 8.240 nan 0.000 0.558 99 E N 2.211 122.341 120.200 -0.118 0.000 2.614 99 E HA -0.026 4.324 4.350 -0.000 0.000 0.245 99 E C 0.746 177.251 176.600 -0.158 0.000 1.039 99 E CA 0.412 56.743 56.400 -0.115 0.000 0.948 99 E CB 0.244 29.827 29.700 -0.194 0.000 0.937 99 E HN 0.547 nan 8.360 nan 0.000 0.498 100 E N 3.572 123.676 120.200 -0.160 0.000 2.452 100 E HA -0.005 4.345 4.350 -0.000 0.000 0.197 100 E C -0.115 176.137 176.600 -0.581 0.000 1.022 100 E CA 0.189 56.384 56.400 -0.342 0.000 0.890 100 E CB 0.269 29.752 29.700 -0.362 0.000 0.918 100 E HN 0.538 nan 8.360 nan 0.000 0.496 101 H N 0.548 119.576 119.070 -0.071 0.000 2.535 101 H HA 0.223 4.779 4.556 0.000 0.000 0.232 101 H C -0.308 174.959 175.328 -0.102 0.000 1.405 101 H CA -0.366 55.648 56.048 -0.057 0.000 1.224 101 H CB 0.132 29.877 29.762 -0.028 0.000 1.763 101 H HN 0.106 nan 8.280 nan 0.000 0.529 102 I N 1.190 121.666 120.570 -0.157 0.000 2.752 102 I HA -0.184 3.986 4.170 -0.000 0.000 0.289 102 I C 0.117 176.064 176.117 -0.285 0.000 1.197 102 I CA 0.783 61.819 61.300 -0.441 0.000 1.432 102 I CB 0.268 37.864 38.000 -0.674 0.000 1.359 102 I HN 0.718 nan 8.210 nan 0.000 0.571 103 W N 3.503 124.847 121.300 0.074 0.000 3.160 103 W HA -0.273 4.387 4.660 -0.000 0.000 0.299 103 W C 0.324 176.875 176.519 0.054 0.000 1.141 103 W CA 0.132 57.513 57.345 0.061 0.000 0.612 103 W CB -1.644 27.840 29.460 0.040 0.000 2.186 103 W HN 0.525 nan 8.180 nan 0.000 1.364 104 Q N 1.578 121.493 119.800 0.192 0.000 2.372 104 Q HA 0.500 4.840 4.340 -0.000 0.000 0.259 104 Q C 0.162 176.212 176.000 0.084 0.000 0.993 104 Q CA -0.624 55.258 55.803 0.132 0.000 0.854 104 Q CB 1.136 29.943 28.738 0.115 0.000 1.231 104 Q HN 0.212 nan 8.270 nan 0.000 0.462 105 V N 2.114 122.069 119.914 0.069 0.000 3.051 105 V HA 0.595 4.715 4.120 -0.000 0.000 0.306 105 V C 0.378 176.469 176.094 -0.006 0.000 1.083 105 V CA -0.117 62.201 62.300 0.030 0.000 1.104 105 V CB 0.732 32.572 31.823 0.027 0.000 1.027 105 V HN 0.872 nan 8.190 nan 0.000 0.483 106 S N 0.000 115.684 115.700 -0.027 0.000 2.498 106 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 106 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 106 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517