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 2io0_1_B DATA FIRST_RESID 16 DATA SEQUENCE DHINLKVAGQ DGSVVQFKIK RHTPLSKLMK AYCERQGLSM RQIRFRFDGQ DATA SEQUENCE PINETDTPAQ LEMEDEDTID VFQQQTGGVY LEHH 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.222 176.300 -0.130 0.000 2.045 16 D CA 0.000 53.944 54.000 -0.093 0.000 0.868 16 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 17 H N 0.707 119.785 119.070 0.012 0.000 2.483 17 H HA 0.739 5.295 4.556 0.000 0.000 0.338 17 H C -0.551 174.778 175.328 0.002 0.000 1.152 17 H CA -0.342 55.712 56.048 0.009 0.000 1.264 17 H CB 1.605 31.375 29.762 0.013 0.000 1.510 17 H HN 0.372 nan 8.280 nan 0.000 0.530 18 I N 1.955 122.625 120.570 0.168 0.000 2.827 18 I HA 0.229 4.399 4.170 -0.000 0.000 0.298 18 I C -1.313 174.840 176.117 0.060 0.000 1.235 18 I CA -0.740 60.605 61.300 0.075 0.000 1.021 18 I CB 2.015 40.029 38.000 0.023 0.000 1.259 18 I HN 0.427 nan 8.210 nan 0.000 0.427 19 N N 7.445 126.170 118.700 0.042 0.000 2.399 19 N HA 0.651 5.391 4.740 -0.000 0.000 0.295 19 N C -1.410 174.127 175.510 0.045 0.000 1.048 19 N CA -0.325 52.752 53.050 0.045 0.000 0.886 19 N CB 2.378 40.883 38.487 0.030 0.000 1.185 19 N HN 0.470 nan 8.380 nan 0.000 0.487 20 L N 1.348 122.618 121.223 0.078 0.000 2.401 20 L HA 0.497 4.837 4.340 -0.000 0.000 0.266 20 L C -0.286 176.667 176.870 0.138 0.000 0.991 20 L CA -0.825 54.058 54.840 0.071 0.000 0.818 20 L CB 2.201 44.270 42.059 0.017 0.000 1.321 20 L HN 0.209 nan 8.230 nan 0.000 0.413 21 K N 1.743 122.206 120.400 0.105 0.000 2.206 21 K HA 0.562 4.882 4.320 -0.000 0.000 0.264 21 K C -1.080 175.583 176.600 0.105 0.000 0.967 21 K CA -0.556 55.800 56.287 0.115 0.000 0.844 21 K CB 2.473 35.015 32.500 0.070 0.000 1.099 21 K HN 0.193 nan 8.250 nan 0.000 0.441 22 V N 2.984 122.981 119.914 0.138 0.000 2.294 22 V HA 0.348 4.468 4.120 -0.000 0.000 0.272 22 V C -0.276 175.819 176.094 0.003 0.000 1.027 22 V CA -0.858 61.454 62.300 0.021 0.000 0.823 22 V CB 0.958 32.755 31.823 -0.042 0.000 1.030 22 V HN 0.885 nan 8.190 nan 0.000 0.457 23 A N 4.299 127.084 122.820 -0.058 0.000 2.320 23 A HA 0.734 5.054 4.320 -0.000 0.000 0.287 23 A C 0.767 178.277 177.584 -0.123 0.000 1.181 23 A CA 0.185 52.187 52.037 -0.057 0.000 0.831 23 A CB 0.520 19.480 19.000 -0.068 0.000 1.102 23 A HN 0.887 nan 8.150 nan 0.000 0.513 24 G N 0.385 109.171 108.800 -0.023 0.000 2.528 24 G HA2 0.398 4.357 3.960 -0.000 0.000 0.289 24 G HA3 0.398 4.357 3.960 -0.000 0.000 0.289 24 G C 0.389 175.241 174.900 -0.080 0.000 1.192 24 G CA -0.413 44.672 45.100 -0.026 0.000 0.921 24 G HN 0.788 nan 8.290 nan 0.000 0.512 25 Q N -0.421 119.334 119.800 -0.075 0.000 2.488 25 Q HA -0.043 4.297 4.340 -0.000 0.000 0.211 25 Q C 0.538 176.540 176.000 0.004 0.000 0.967 25 Q CA 0.819 56.604 55.803 -0.030 0.000 0.926 25 Q CB 0.237 28.995 28.738 0.034 0.000 0.992 25 Q HN 0.732 nan 8.270 nan 0.000 0.506 26 D N -1.367 119.035 120.400 0.003 0.000 2.491 26 D HA 0.114 4.754 4.640 -0.000 0.000 0.228 26 D C 0.946 177.250 176.300 0.007 0.000 1.183 26 D CA 0.411 54.416 54.000 0.009 0.000 0.827 26 D CB 0.464 41.269 40.800 0.008 0.000 0.989 26 D HN 0.232 nan 8.370 nan 0.000 0.494 27 G N 1.503 110.305 108.800 0.004 0.000 2.220 27 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.269 27 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.269 27 G C 0.544 175.450 174.900 0.011 0.000 0.977 27 G CA 0.640 45.743 45.100 0.006 0.000 0.634 27 G HN 0.735 nan 8.290 nan 0.000 0.539 28 S N -0.645 115.066 115.700 0.018 0.000 2.562 28 S HA 0.609 5.079 4.470 -0.000 0.000 0.281 28 S C -0.011 174.622 174.600 0.054 0.000 1.333 28 S CA 0.091 58.311 58.200 0.032 0.000 1.052 28 S CB 2.277 65.501 63.200 0.041 0.000 0.884 28 S HN 1.131 nan 8.310 nan 0.000 0.506 29 V N 3.250 123.196 119.914 0.053 0.000 2.709 29 V HA 0.615 4.735 4.120 -0.000 0.000 0.308 29 V C -0.740 175.398 176.094 0.073 0.000 1.062 29 V CA -0.694 61.646 62.300 0.066 0.000 0.901 29 V CB 2.060 33.903 31.823 0.034 0.000 1.003 29 V HN 0.893 nan 8.190 nan 0.000 0.425 30 V N 4.157 124.144 119.914 0.121 0.000 2.577 30 V HA 0.434 4.554 4.120 -0.000 0.000 0.303 30 V C -0.353 175.729 176.094 -0.020 0.000 1.042 30 V CA -0.689 61.635 62.300 0.040 0.000 0.872 30 V CB 1.875 33.795 31.823 0.162 0.000 0.998 30 V HN 0.849 nan 8.190 nan 0.000 0.423 31 Q N 2.677 122.377 119.800 -0.166 0.000 2.260 31 Q HA 0.656 4.996 4.340 -0.000 0.000 0.242 31 Q C -1.480 174.322 176.000 -0.330 0.000 0.932 31 Q CA -0.095 55.638 55.803 -0.116 0.000 0.891 31 Q CB 2.155 30.841 28.738 -0.085 0.000 1.222 31 Q HN 0.614 nan 8.270 nan 0.000 0.453 32 F N 0.110 120.064 119.950 0.006 0.000 2.643 32 F HA 0.424 4.951 4.527 -0.000 0.000 0.314 32 F C -0.237 175.548 175.800 -0.025 0.000 1.096 32 F CA -0.825 57.174 58.000 -0.002 0.000 0.953 32 F CB 1.996 40.998 39.000 0.003 0.000 1.345 32 F HN 0.236 nan 8.300 nan 0.000 0.468 33 K N 3.695 124.206 120.400 0.185 0.000 2.541 33 K HA 0.788 5.108 4.320 -0.000 0.000 0.250 33 K C -1.638 175.008 176.600 0.077 0.000 0.950 33 K CA -0.430 55.890 56.287 0.055 0.000 0.805 33 K CB 1.659 34.110 32.500 -0.082 0.000 1.166 33 K HN 0.689 nan 8.250 nan 0.000 0.430 34 I N -0.636 120.002 120.570 0.114 0.000 3.181 34 I HA 0.551 4.721 4.170 -0.000 0.000 0.311 34 I C -1.531 174.707 176.117 0.203 0.000 1.287 34 I CA -1.413 59.974 61.300 0.146 0.000 0.958 34 I CB 1.903 39.933 38.000 0.051 0.000 1.294 34 I HN 0.245 nan 8.210 nan 0.000 0.467 35 K N 1.958 122.444 120.400 0.144 0.000 2.249 35 K HA 0.412 4.732 4.320 -0.000 0.000 0.280 35 K C 0.541 177.134 176.600 -0.012 0.000 1.033 35 K CA -0.414 55.903 56.287 0.049 0.000 0.946 35 K CB 0.806 33.315 32.500 0.015 0.000 1.005 35 K HN 0.470 nan 8.250 nan 0.000 0.469 36 R N 1.199 121.661 120.500 -0.062 0.000 2.332 36 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 36 R C 0.468 176.519 176.300 -0.415 0.000 1.160 36 R CA 1.168 57.142 56.100 -0.210 0.000 1.020 36 R CB -0.170 29.994 30.300 -0.225 0.000 0.859 36 R HN 0.563 nan 8.270 nan 0.000 0.478 37 H N -0.946 118.102 119.070 -0.037 0.000 2.581 37 H HA 0.169 4.725 4.556 0.000 0.000 0.275 37 H C -0.139 175.167 175.328 -0.037 0.000 1.126 37 H CA -0.037 55.989 56.048 -0.036 0.000 1.097 37 H CB 0.876 30.618 29.762 -0.033 0.000 1.626 37 H HN -0.046 nan 8.280 nan 0.000 0.565 38 T N 5.258 119.815 114.554 0.005 0.000 2.780 38 T HA 0.150 4.500 4.350 -0.000 0.000 0.294 38 T C -2.280 172.392 174.700 -0.048 0.000 0.949 38 T CA -1.293 60.803 62.100 -0.006 0.000 1.074 38 T CB 1.736 70.598 68.868 -0.009 0.000 0.910 38 T HN 0.160 nan 8.240 nan 0.000 0.501 39 P HA 0.066 nan 4.420 nan 0.000 0.264 39 P C 0.653 177.886 177.300 -0.111 0.000 1.193 39 P CA -0.042 63.017 63.100 -0.069 0.000 0.763 39 P CB 0.710 32.379 31.700 -0.052 0.000 0.810 40 L N 2.609 123.743 121.223 -0.148 0.000 2.450 40 L HA -0.189 4.151 4.340 -0.000 0.000 0.224 40 L C 2.599 179.317 176.870 -0.252 0.000 1.149 40 L CA 1.442 56.152 54.840 -0.217 0.000 0.816 40 L CB -0.771 41.146 42.059 -0.238 0.000 0.932 40 L HN 0.450 nan 8.230 nan 0.000 0.449 41 S N -0.358 115.228 115.700 -0.189 0.000 2.387 41 S HA -0.246 4.224 4.470 -0.000 0.000 0.230 41 S C 1.891 176.385 174.600 -0.176 0.000 1.035 41 S CA 1.017 59.106 58.200 -0.185 0.000 1.014 41 S CB -0.255 62.876 63.200 -0.114 0.000 0.836 41 S HN 0.447 nan 8.310 nan 0.000 0.466 42 K N 1.031 121.345 120.400 -0.143 0.000 2.026 42 K HA 0.050 4.370 4.320 -0.000 0.000 0.208 42 K C 2.255 178.751 176.600 -0.172 0.000 1.048 42 K CA 1.373 57.594 56.287 -0.111 0.000 0.929 42 K CB -0.552 31.906 32.500 -0.071 0.000 0.713 42 K HN 0.403 nan 8.250 nan 0.000 0.439 43 L N 0.965 122.016 121.223 -0.286 0.000 2.042 43 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 43 L C 2.354 178.949 176.870 -0.460 0.000 1.076 43 L CA 1.329 55.860 54.840 -0.515 0.000 0.749 43 L CB -0.083 41.615 42.059 -0.601 0.000 0.893 43 L HN 0.222 nan 8.230 nan 0.000 0.432 44 M N -0.623 118.702 119.600 -0.457 0.000 2.099 44 M HA -0.206 4.274 4.480 -0.000 0.000 0.262 44 M C 2.242 178.480 176.300 -0.103 0.000 1.067 44 M CA 1.827 56.809 55.300 -0.531 0.000 1.124 44 M CB -0.302 31.734 32.600 -0.940 0.000 1.353 44 M HN 0.095 nan 8.290 nan 0.000 0.410 45 K N 0.458 120.809 120.400 -0.082 0.000 2.147 45 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 45 K C 2.097 178.747 176.600 0.084 0.000 1.049 45 K CA 1.213 57.515 56.287 0.026 0.000 0.936 45 K CB -0.268 32.234 32.500 0.002 0.000 0.722 45 K HN 0.287 nan 8.250 nan 0.000 0.446 46 A N 1.183 124.045 122.820 0.069 0.000 1.841 46 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 46 A C 2.078 179.837 177.584 0.291 0.000 1.199 46 A CA 1.524 53.665 52.037 0.172 0.000 0.621 46 A CB -1.040 18.095 19.000 0.225 0.000 0.835 46 A HN 0.397 nan 8.150 nan 0.000 0.445 47 Y N -0.065 120.366 120.300 0.218 0.000 2.081 47 Y HA -0.340 4.210 4.550 -0.000 0.000 0.280 47 Y C 2.805 178.835 175.900 0.217 0.000 1.163 47 Y CA 1.785 60.081 58.100 0.327 0.000 1.135 47 Y CB -0.915 37.752 38.460 0.345 0.000 0.970 47 Y HN 0.456 nan 8.280 nan 0.000 0.498 48 C N 1.001 120.530 119.300 0.382 0.000 2.401 48 C HA -0.212 4.248 4.460 -0.000 0.000 0.276 48 C C 2.647 177.681 174.990 0.074 0.000 1.233 48 C CA 1.904 61.056 59.018 0.224 0.000 1.753 48 C CB -1.174 26.718 27.740 0.253 0.000 2.029 48 C HN 0.673 nan 8.230 nan 0.000 0.478 49 E N 0.210 120.458 120.200 0.080 0.000 2.001 49 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 49 E C 2.341 178.941 176.600 -0.001 0.000 0.994 49 E CA 1.036 57.460 56.400 0.041 0.000 0.815 49 E CB -0.741 28.991 29.700 0.054 0.000 0.770 49 E HN 0.662 nan 8.360 nan 0.000 0.453 50 R N 0.547 121.047 120.500 0.001 0.000 2.134 50 R HA -0.206 4.134 4.340 -0.000 0.000 0.248 50 R C 1.984 178.215 176.300 -0.115 0.000 1.143 50 R CA 1.827 57.898 56.100 -0.047 0.000 0.957 50 R CB 0.076 30.355 30.300 -0.035 0.000 0.867 50 R HN 0.164 nan 8.270 nan 0.000 0.441 51 Q N -0.925 118.750 119.800 -0.208 0.000 2.360 51 Q HA 0.125 4.465 4.340 -0.000 0.000 0.202 51 Q C 0.550 176.479 176.000 -0.118 0.000 0.915 51 Q CA 0.769 56.441 55.803 -0.218 0.000 0.943 51 Q CB 0.716 29.221 28.738 -0.388 0.000 1.064 51 Q HN 0.549 nan 8.270 nan 0.000 0.511 52 G N 1.990 110.747 108.800 -0.072 0.000 2.354 52 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.278 52 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.278 52 G C -0.313 174.577 174.900 -0.016 0.000 0.953 52 G CA 0.309 45.391 45.100 -0.029 0.000 1.346 52 G HN 0.235 nan 8.290 nan 0.000 0.467 53 L N -0.419 120.807 121.223 0.006 0.000 2.257 53 L HA 0.836 5.176 4.340 -0.000 0.000 0.257 53 L C 0.566 177.466 176.870 0.050 0.000 1.033 53 L CA -1.198 53.657 54.840 0.025 0.000 0.835 53 L CB 1.980 44.060 42.059 0.035 0.000 1.398 53 L HN 0.278 nan 8.230 nan 0.000 0.429 54 S N -0.058 115.674 115.700 0.053 0.000 2.508 54 S HA 0.318 4.787 4.470 -0.000 0.000 0.284 54 S C 0.916 175.568 174.600 0.088 0.000 1.192 54 S CA -0.632 57.605 58.200 0.061 0.000 1.070 54 S CB 0.984 64.212 63.200 0.047 0.000 1.004 54 S HN 0.572 nan 8.310 nan 0.000 0.493 55 M N 3.967 123.630 119.600 0.105 0.000 2.159 55 M HA -0.019 4.461 4.480 -0.000 0.000 0.263 55 M C 1.890 178.261 176.300 0.119 0.000 1.063 55 M CA 1.565 56.953 55.300 0.147 0.000 1.110 55 M CB -1.143 31.538 32.600 0.135 0.000 1.374 55 M HN 0.700 nan 8.290 nan 0.000 0.411 56 R N -0.232 120.318 120.500 0.084 0.000 2.127 56 R HA -0.178 4.161 4.340 -0.000 0.000 0.238 56 R C 1.848 178.187 176.300 0.066 0.000 1.134 56 R CA 1.240 57.381 56.100 0.069 0.000 0.975 56 R CB -0.297 30.034 30.300 0.053 0.000 0.865 56 R HN 0.550 nan 8.270 nan 0.000 0.447 57 Q N 0.316 120.154 119.800 0.063 0.000 2.403 57 Q HA 0.164 4.504 4.340 -0.000 0.000 0.203 57 Q C 0.351 176.380 176.000 0.049 0.000 0.932 57 Q CA 0.284 56.118 55.803 0.051 0.000 0.945 57 Q CB 0.325 29.088 28.738 0.042 0.000 1.045 57 Q HN 0.429 nan 8.270 nan 0.000 0.511 58 I N -3.016 117.588 120.570 0.057 0.000 2.934 58 I HA 0.633 4.803 4.170 -0.000 0.000 0.306 58 I C -1.133 174.998 176.117 0.024 0.000 1.110 58 I CA -1.514 59.790 61.300 0.007 0.000 1.019 58 I CB 1.993 39.943 38.000 -0.084 0.000 1.227 58 I HN -0.265 nan 8.210 nan 0.000 0.434 59 R N 3.388 123.876 120.500 -0.021 0.000 2.513 59 R HA 0.525 4.865 4.340 -0.000 0.000 0.301 59 R C -1.814 174.487 176.300 0.002 0.000 0.968 59 R CA -0.627 55.527 56.100 0.090 0.000 0.872 59 R CB 1.601 31.996 30.300 0.157 0.000 1.177 59 R HN 0.561 nan 8.270 nan 0.000 0.444 60 F N 1.814 121.806 119.950 0.071 0.000 2.404 60 F HA 0.541 5.068 4.527 0.000 0.000 0.339 60 F C 0.651 176.507 175.800 0.094 0.000 1.105 60 F CA -0.660 57.353 58.000 0.022 0.000 1.087 60 F CB 1.093 40.064 39.000 -0.049 0.000 1.143 60 F HN 0.085 nan 8.300 nan 0.000 0.491 61 R N 2.157 122.827 120.500 0.284 0.000 2.673 61 R HA 0.486 4.826 4.340 -0.000 0.000 0.281 61 R C -1.977 174.499 176.300 0.293 0.000 0.991 61 R CA -1.035 55.235 56.100 0.283 0.000 0.896 61 R CB 1.419 31.939 30.300 0.367 0.000 1.201 61 R HN 0.463 nan 8.270 nan 0.000 0.457 62 F N 3.579 123.579 119.950 0.083 0.000 2.403 62 F HA 0.336 4.863 4.527 -0.000 0.000 0.355 62 F C -0.416 175.415 175.800 0.052 0.000 1.119 62 F CA -1.345 56.685 58.000 0.049 0.000 1.007 62 F CB 0.914 39.928 39.000 0.023 0.000 1.194 62 F HN 0.678 nan 8.300 nan 0.000 0.443 63 D N 4.833 124.998 120.400 -0.392 0.000 2.697 63 D HA -0.180 4.460 4.640 -0.000 0.000 0.235 63 D C 1.332 177.558 176.300 -0.124 0.000 1.167 63 D CA 1.659 55.455 54.000 -0.341 0.000 0.656 63 D CB -1.045 39.404 40.800 -0.584 0.000 1.025 63 D HN 1.216 nan 8.370 nan 0.000 0.419 64 G N -0.973 107.830 108.800 0.005 0.000 2.347 64 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.247 64 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.247 64 G C 0.265 175.188 174.900 0.037 0.000 1.037 64 G CA 0.357 45.472 45.100 0.025 0.000 0.622 64 G HN 0.404 nan 8.290 nan 0.000 0.521 65 Q N 1.813 121.636 119.800 0.039 0.000 2.243 65 Q HA 0.455 4.795 4.340 -0.000 0.000 0.252 65 Q C -2.016 174.050 176.000 0.110 0.000 0.909 65 Q CA -2.111 53.729 55.803 0.061 0.000 0.922 65 Q CB 1.445 30.214 28.738 0.051 0.000 1.215 65 Q HN 0.371 nan 8.270 nan 0.000 0.427 66 P HA 0.083 nan 4.420 nan 0.000 0.269 66 P C -0.389 176.977 177.300 0.109 0.000 1.217 66 P CA 0.241 63.410 63.100 0.114 0.000 0.783 66 P CB 0.721 32.472 31.700 0.085 0.000 0.898 67 I N 1.779 122.412 120.570 0.105 0.000 2.389 67 I HA 0.260 4.430 4.170 -0.000 0.000 0.288 67 I C 0.445 176.560 176.117 -0.003 0.000 0.999 67 I CA -0.725 60.601 61.300 0.044 0.000 1.129 67 I CB 1.201 39.210 38.000 0.014 0.000 1.288 67 I HN 0.164 nan 8.210 nan 0.000 0.444 68 N N 5.498 124.188 118.700 -0.017 0.000 2.509 68 N HA 0.164 4.904 4.740 -0.000 0.000 0.287 68 N C 0.762 176.230 175.510 -0.071 0.000 1.121 68 N CA -0.405 52.626 53.050 -0.030 0.000 0.977 68 N CB 1.621 40.101 38.487 -0.012 0.000 1.167 68 N HN 0.574 nan 8.380 nan 0.000 0.476 69 E N 0.127 120.281 120.200 -0.076 0.000 2.187 69 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 69 E C 1.249 177.801 176.600 -0.080 0.000 1.004 69 E CA 1.740 58.083 56.400 -0.096 0.000 0.813 69 E CB -0.060 29.596 29.700 -0.073 0.000 0.736 69 E HN 0.706 nan 8.360 nan 0.000 0.468 70 T N -1.114 113.408 114.554 -0.054 0.000 3.088 70 T HA -0.028 4.321 4.350 -0.000 0.000 0.259 70 T C 0.635 175.307 174.700 -0.047 0.000 1.122 70 T CA -0.101 61.974 62.100 -0.043 0.000 1.095 70 T CB 0.033 68.886 68.868 -0.024 0.000 0.930 70 T HN -0.118 nan 8.240 nan 0.000 0.508 71 D N 2.084 122.450 120.400 -0.056 0.000 2.419 71 D HA 0.176 4.816 4.640 -0.000 0.000 0.236 71 D C -0.235 176.014 176.300 -0.086 0.000 1.165 71 D CA 0.730 54.694 54.000 -0.060 0.000 0.882 71 D CB 0.993 41.758 40.800 -0.057 0.000 1.201 71 D HN 0.150 nan 8.370 nan 0.000 0.443 72 T N 1.064 115.564 114.554 -0.088 0.000 2.863 72 T HA 0.290 4.640 4.350 -0.000 0.000 0.285 72 T C -1.793 172.811 174.700 -0.161 0.000 1.009 72 T CA -1.701 60.329 62.100 -0.117 0.000 0.989 72 T CB 2.021 70.835 68.868 -0.091 0.000 1.004 72 T HN 0.014 nan 8.240 nan 0.000 0.455 73 P HA -0.041 nan 4.420 nan 0.000 0.221 73 P C 0.995 178.174 177.300 -0.201 0.000 1.145 73 P CA 0.638 63.606 63.100 -0.219 0.000 0.795 73 P CB 0.208 31.788 31.700 -0.200 0.000 0.775 74 A N -0.449 122.225 122.820 -0.244 0.000 1.872 74 A HA -0.209 4.111 4.320 -0.000 0.000 0.214 74 A C 2.200 179.712 177.584 -0.120 0.000 1.187 74 A CA 1.301 53.196 52.037 -0.237 0.000 0.614 74 A CB -1.130 17.579 19.000 -0.485 0.000 0.826 74 A HN 0.153 nan 8.150 nan 0.000 0.442 75 Q N -0.014 119.727 119.800 -0.098 0.000 2.030 75 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 75 Q C 1.884 177.874 176.000 -0.018 0.000 0.986 75 Q CA 1.562 57.344 55.803 -0.036 0.000 0.843 75 Q CB -0.449 28.274 28.738 -0.025 0.000 0.904 75 Q HN 0.628 nan 8.270 nan 0.000 0.420 76 L N 0.707 121.908 121.223 -0.037 0.000 2.549 76 L HA -0.086 4.254 4.340 -0.000 0.000 0.229 76 L C 0.046 176.950 176.870 0.056 0.000 1.158 76 L CA 0.532 55.383 54.840 0.017 0.000 0.842 76 L CB -0.536 41.490 42.059 -0.055 0.000 0.952 76 L HN 0.364 nan 8.230 nan 0.000 0.452 77 E N -0.314 119.884 120.200 -0.004 0.000 2.416 77 E HA -0.216 4.134 4.350 -0.000 0.000 0.249 77 E C 0.060 176.685 176.600 0.043 0.000 1.124 77 E CA 0.147 56.561 56.400 0.024 0.000 0.732 77 E CB -1.223 28.517 29.700 0.067 0.000 1.286 77 E HN 0.489 nan 8.360 nan 0.000 0.394 78 M N 0.445 119.999 119.600 -0.077 0.000 2.227 78 M HA 0.279 4.759 4.480 -0.000 0.000 0.316 78 M C 0.591 176.860 176.300 -0.052 0.000 1.144 78 M CA 0.565 55.785 55.300 -0.133 0.000 1.121 78 M CB 0.775 33.141 32.600 -0.390 0.000 1.440 78 M HN 0.005 nan 8.290 nan 0.000 0.473 79 E N -0.066 120.128 120.200 -0.011 0.000 2.416 79 E HA 0.224 4.574 4.350 -0.000 0.000 0.273 79 E C -1.693 174.914 176.600 0.011 0.000 0.935 79 E CA -0.989 55.416 56.400 0.009 0.000 0.784 79 E CB 1.481 31.206 29.700 0.041 0.000 1.301 79 E HN 0.519 nan 8.360 nan 0.000 0.454 80 D N 0.933 121.343 120.400 0.016 0.000 2.658 80 D HA -0.088 4.551 4.640 -0.000 0.000 0.230 80 D C -0.094 176.225 176.300 0.031 0.000 1.118 80 D CA 1.382 55.395 54.000 0.023 0.000 0.848 80 D CB 0.257 41.073 40.800 0.026 0.000 1.160 80 D HN 0.505 nan 8.370 nan 0.000 0.497 81 E N 0.596 120.815 120.200 0.032 0.000 3.413 81 E HA -0.205 4.144 4.350 -0.000 0.000 0.300 81 E C -0.841 175.793 176.600 0.056 0.000 0.891 81 E CA 0.770 57.194 56.400 0.040 0.000 1.050 81 E CB -1.088 28.633 29.700 0.035 0.000 1.534 81 E HN 0.554 nan 8.360 nan 0.000 0.436 82 D N -0.309 120.127 120.400 0.061 0.000 2.362 82 D HA 0.216 4.856 4.640 -0.000 0.000 0.242 82 D C 0.035 176.406 176.300 0.119 0.000 1.132 82 D CA 0.450 54.521 54.000 0.119 0.000 0.907 82 D CB 0.741 41.620 40.800 0.132 0.000 1.195 82 D HN -0.081 nan 8.370 nan 0.000 0.429 83 T N 1.692 116.359 114.554 0.188 0.000 2.824 83 T HA 0.533 4.883 4.350 -0.000 0.000 0.280 83 T C 0.341 175.177 174.700 0.225 0.000 0.995 83 T CA -0.519 61.671 62.100 0.150 0.000 1.009 83 T CB 0.693 69.622 68.868 0.101 0.000 0.955 83 T HN 0.142 nan 8.240 nan 0.000 0.452 84 I N 2.843 123.487 120.570 0.123 0.000 2.404 84 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 84 I C -0.371 175.739 176.117 -0.010 0.000 0.992 84 I CA -0.888 60.485 61.300 0.123 0.000 1.149 84 I CB 1.586 39.607 38.000 0.035 0.000 1.315 84 I HN 0.500 nan 8.210 nan 0.000 0.446 85 D N 5.607 125.973 120.400 -0.056 0.000 2.193 85 D HA 0.495 5.135 4.640 -0.000 0.000 0.249 85 D C -0.657 175.345 176.300 -0.496 0.000 1.034 85 D CA -0.179 53.613 54.000 -0.346 0.000 0.902 85 D CB 2.586 43.120 40.800 -0.442 0.000 1.182 85 D HN 0.024 nan 8.370 nan 0.000 0.436 86 V N 2.049 121.513 119.914 -0.749 0.000 2.531 86 V HA 0.491 4.610 4.120 -0.000 0.000 0.301 86 V C -0.711 174.959 176.094 -0.706 0.000 1.034 86 V CA -0.773 61.108 62.300 -0.697 0.000 0.865 86 V CB 1.066 32.485 31.823 -0.673 0.000 0.995 86 V HN 0.358 nan 8.190 nan 0.000 0.424 87 F N 1.138 120.986 119.950 -0.169 0.000 2.579 87 F HA 0.578 5.104 4.527 -0.000 0.000 0.324 87 F C 0.422 176.173 175.800 -0.080 0.000 1.058 87 F CA -0.915 57.031 58.000 -0.089 0.000 0.944 87 F CB 1.573 40.541 39.000 -0.054 0.000 1.245 87 F HN 0.346 nan 8.300 nan 0.000 0.477 88 Q N 1.342 121.247 119.800 0.175 0.000 2.299 88 Q HA 0.215 4.555 4.340 -0.000 0.000 0.246 88 Q C -0.535 175.512 176.000 0.078 0.000 0.935 88 Q CA -0.847 55.010 55.803 0.089 0.000 0.887 88 Q CB 1.371 30.150 28.738 0.068 0.000 1.223 88 Q HN 0.666 nan 8.270 nan 0.000 0.439 89 Q N 0.842 120.674 119.800 0.053 0.000 2.349 89 Q HA -0.028 4.312 4.340 -0.000 0.000 0.287 89 Q C -0.829 175.186 176.000 0.026 0.000 1.044 89 Q CA 0.513 56.339 55.803 0.039 0.000 0.918 89 Q CB 0.230 28.989 28.738 0.036 0.000 1.242 89 Q HN 0.385 nan 8.270 nan 0.000 0.405 90 Q N 2.183 121.989 119.800 0.011 0.000 2.400 90 Q HA 0.269 4.609 4.340 -0.000 0.000 0.255 90 Q C -0.599 175.404 176.000 0.005 0.000 1.008 90 Q CA -0.209 55.596 55.803 0.002 0.000 0.841 90 Q CB 1.862 30.589 28.738 -0.019 0.000 1.220 90 Q HN 0.790 nan 8.270 nan 0.000 0.474 91 T N -0.632 113.928 114.554 0.011 0.000 2.233 91 T HA 0.655 5.005 4.350 -0.000 0.000 0.172 91 T C 0.700 175.408 174.700 0.013 0.000 0.740 91 T CA 0.372 62.480 62.100 0.014 0.000 1.172 91 T CB 0.443 69.323 68.868 0.020 0.000 2.941 91 T HN 0.702 nan 8.240 nan 0.000 0.398 92 G N -0.026 108.784 108.800 0.017 0.000 3.957 92 G HA2 0.306 4.266 3.960 -0.000 0.000 0.131 92 G HA3 0.306 4.266 3.960 -0.000 0.000 0.131 92 G C 0.291 175.204 174.900 0.021 0.000 2.236 92 G CA 0.193 45.303 45.100 0.016 0.000 1.096 92 G HN 0.879 nan 8.290 nan 0.000 0.322 93 G N -0.799 108.018 108.800 0.028 0.000 2.820 93 G HA2 0.705 4.665 3.960 -0.000 0.000 0.291 93 G HA3 0.705 4.665 3.960 -0.000 0.000 0.291 93 G C -1.386 173.541 174.900 0.046 0.000 1.323 93 G CA -0.086 45.035 45.100 0.036 0.000 1.055 93 G HN 1.209 nan 8.290 nan 0.000 0.520 94 V N -0.321 119.625 119.914 0.054 0.000 2.851 94 V HA 0.324 4.444 4.120 -0.000 0.000 0.307 94 V C -1.617 174.527 176.094 0.084 0.000 1.129 94 V CA -0.769 61.568 62.300 0.062 0.000 0.932 94 V CB 1.795 33.633 31.823 0.025 0.000 1.024 94 V HN 0.743 nan 8.190 nan 0.000 0.426 95 Y N 5.104 125.408 120.300 0.008 0.000 2.323 95 Y HA 0.719 5.269 4.550 -0.000 0.000 0.331 95 Y C -0.498 175.409 175.900 0.012 0.000 1.092 95 Y CA -0.869 57.238 58.100 0.010 0.000 1.150 95 Y CB 1.381 39.849 38.460 0.013 0.000 1.200 95 Y HN 0.539 nan 8.280 nan 0.000 0.472 96 L N 7.438 128.215 121.223 -0.744 0.000 2.384 96 L HA 0.316 4.656 4.340 -0.000 0.000 0.261 96 L C -0.633 175.884 176.870 -0.588 0.000 1.024 96 L CA -0.647 53.918 54.840 -0.459 0.000 0.899 96 L CB 0.767 42.664 42.059 -0.270 0.000 1.243 96 L HN 0.636 nan 8.230 nan 0.000 0.449 97 E N 1.903 121.864 120.200 -0.399 0.000 2.259 97 E HA 0.169 4.519 4.350 -0.000 0.000 0.281 97 E C -0.661 175.960 176.600 0.035 0.000 1.037 97 E CA -0.510 55.821 56.400 -0.114 0.000 0.854 97 E CB 1.325 31.179 29.700 0.256 0.000 1.051 97 E HN 0.483 nan 8.360 nan 0.000 0.409 98 H N 3.687 122.716 119.070 -0.068 0.000 2.458 98 H HA 0.146 4.702 4.556 -0.000 0.000 0.330 98 H C -0.245 175.105 175.328 0.037 0.000 1.111 98 H CA -0.499 55.501 56.048 -0.079 0.000 1.245 98 H CB 0.556 30.228 29.762 -0.151 0.000 1.456 98 H HN 0.621 nan 8.280 nan 0.000 0.488 99 H N 0.000 118.816 119.070 -0.423 0.000 2.539 99 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 99 H CA 0.000 55.834 56.048 -0.356 0.000 1.023 99 H CB 0.000 29.505 29.762 -0.428 0.000 1.292 99 H HN 0.000 nan 8.280 nan 0.000 0.496