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 3eql_1_E DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAV TWAMKELLTG RLVFGENLVP EDRLQKEMER LYPVE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.013 19.000 0.021 0.000 0.831 3 E N 0.995 121.197 120.200 0.003 0.000 2.158 3 E HA 0.512 4.862 4.350 -0.000 0.000 0.271 3 E C -2.606 173.985 176.600 -0.015 0.000 0.911 3 E CA -1.876 54.518 56.400 -0.010 0.000 0.767 3 E CB 1.167 30.855 29.700 -0.021 0.000 1.120 3 E HN 0.299 nan 8.360 nan 0.000 0.405 4 P HA -0.189 nan 4.420 nan 0.000 0.262 4 P C 0.561 177.847 177.300 -0.023 0.000 1.126 4 P CA 1.157 64.244 63.100 -0.022 0.000 0.755 4 P CB 0.089 31.770 31.700 -0.031 0.000 0.716 5 G N 3.411 112.206 108.800 -0.009 0.000 2.451 5 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.296 5 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.296 5 G C 0.986 175.886 174.900 -0.000 0.000 0.922 5 G CA 0.384 45.484 45.100 0.000 0.000 1.074 5 G HN 0.624 nan 8.290 nan 0.000 0.509 6 I N -0.201 120.376 120.570 0.013 0.000 2.264 6 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 6 I C 2.091 178.292 176.117 0.140 0.000 1.111 6 I CA 2.269 63.574 61.300 0.008 0.000 1.382 6 I CB -0.056 37.983 38.000 0.064 0.000 1.060 6 I HN 0.325 nan 8.210 nan 0.000 0.418 7 D N 0.834 121.343 120.400 0.181 0.000 2.084 7 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 7 D C 2.099 178.494 176.300 0.158 0.000 0.990 7 D CA 1.436 55.568 54.000 0.220 0.000 0.826 7 D CB -0.410 40.458 40.800 0.112 0.000 0.971 7 D HN 0.419 nan 8.370 nan 0.000 0.453 8 K N 0.584 121.033 120.400 0.081 0.000 2.089 8 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 8 K C 2.402 179.029 176.600 0.045 0.000 1.048 8 K CA 0.812 57.132 56.287 0.054 0.000 0.926 8 K CB -0.282 32.234 32.500 0.027 0.000 0.714 8 K HN 0.127 nan 8.250 nan 0.000 0.448 9 L N -0.125 121.098 121.223 -0.000 0.000 1.976 9 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 9 L C 2.338 179.172 176.870 -0.059 0.000 1.071 9 L CA 1.401 56.190 54.840 -0.085 0.000 0.746 9 L CB -0.502 41.429 42.059 -0.214 0.000 0.890 9 L HN 0.075 nan 8.230 nan 0.000 0.432 10 F N 0.162 120.087 119.950 -0.042 0.000 2.147 10 F HA -0.272 4.254 4.527 -0.000 0.000 0.301 10 F C 2.386 178.182 175.800 -0.007 0.000 1.084 10 F CA 1.309 59.285 58.000 -0.039 0.000 1.268 10 F CB -0.680 38.298 39.000 -0.037 0.000 1.009 10 F HN 0.138 nan 8.300 nan 0.000 0.486 11 G N -0.805 108.116 108.800 0.201 0.000 2.484 11 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 11 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 11 G C 1.496 176.472 174.900 0.126 0.000 1.130 11 G CA 0.540 45.722 45.100 0.136 0.000 0.784 11 G HN 0.294 nan 8.290 nan 0.000 0.543 12 M N 0.407 120.084 119.600 0.128 0.000 2.288 12 M HA 0.111 4.591 4.480 -0.000 0.000 0.266 12 M C 1.144 177.614 176.300 0.284 0.000 1.072 12 M CA 0.346 55.764 55.300 0.196 0.000 1.132 12 M CB -0.049 32.681 32.600 0.217 0.000 1.386 12 M HN 0.092 nan 8.290 nan 0.000 0.432 13 V N -1.309 118.720 119.914 0.192 0.000 2.997 13 V HA 0.181 4.301 4.120 -0.000 0.000 0.311 13 V C 0.723 176.925 176.094 0.181 0.000 1.066 13 V CA -0.743 61.688 62.300 0.219 0.000 1.039 13 V CB 0.777 32.639 31.823 0.065 0.000 1.081 13 V HN 0.360 nan 8.190 nan 0.000 0.467 14 D N 0.875 121.384 120.400 0.181 0.000 2.213 14 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 14 D C 1.029 177.408 176.300 0.132 0.000 0.961 14 D CA 1.122 55.202 54.000 0.134 0.000 0.853 14 D CB 0.502 41.373 40.800 0.118 0.000 0.967 14 D HN 0.641 nan 8.370 nan 0.000 0.496 15 S N -0.532 115.256 115.700 0.148 0.000 2.548 15 S HA 0.277 4.747 4.470 -0.000 0.000 0.286 15 S C 0.598 175.304 174.600 0.177 0.000 1.098 15 S CA -0.852 57.455 58.200 0.178 0.000 0.930 15 S CB 2.821 66.138 63.200 0.195 0.000 1.070 15 S HN 0.051 nan 8.310 nan 0.000 0.480 16 K N 2.534 123.064 120.400 0.218 0.000 2.032 16 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 16 K C 0.794 177.303 176.600 -0.153 0.000 1.048 16 K CA 1.934 58.288 56.287 0.111 0.000 0.927 16 K CB -0.472 32.047 32.500 0.032 0.000 0.712 16 K HN 0.832 nan 8.250 nan 0.000 0.441 17 Y N 0.262 120.604 120.300 0.070 0.000 2.680 17 Y HA -0.019 4.531 4.550 0.000 0.000 0.303 17 Y C 2.351 178.247 175.900 -0.006 0.000 1.166 17 Y CA 0.537 58.653 58.100 0.026 0.000 1.344 17 Y CB -0.023 38.455 38.460 0.030 0.000 1.002 17 Y HN 0.119 nan 8.280 nan 0.000 0.537 18 R N -0.313 120.226 120.500 0.065 0.000 2.112 18 R HA -0.029 4.311 4.340 -0.000 0.000 0.216 18 R C 1.960 178.175 176.300 -0.142 0.000 1.080 18 R CA 0.344 56.446 56.100 0.004 0.000 0.996 18 R CB -0.208 30.123 30.300 0.052 0.000 0.902 18 R HN 0.310 nan 8.270 nan 0.000 0.449 19 L N 0.520 121.621 121.223 -0.203 0.000 2.275 19 L HA -0.055 4.284 4.340 -0.000 0.000 0.215 19 L C 1.677 178.379 176.870 -0.279 0.000 1.119 19 L CA 1.848 56.493 54.840 -0.325 0.000 0.790 19 L CB -0.404 41.423 42.059 -0.387 0.000 0.919 19 L HN 0.070 nan 8.230 nan 0.000 0.443 20 T N -1.657 112.770 114.554 -0.212 0.000 2.894 20 T HA -0.047 4.303 4.350 -0.000 0.000 0.258 20 T C 1.847 176.486 174.700 -0.102 0.000 1.043 20 T CA 1.320 63.325 62.100 -0.158 0.000 1.141 20 T CB 0.029 68.818 68.868 -0.132 0.000 0.873 20 T HN 0.184 nan 8.240 nan 0.000 0.449 21 V N 1.217 121.088 119.914 -0.073 0.000 2.358 21 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 21 V C 2.597 178.650 176.094 -0.068 0.000 1.047 21 V CA 1.216 63.491 62.300 -0.042 0.000 1.035 21 V CB -0.763 31.057 31.823 -0.005 0.000 0.658 21 V HN 0.287 nan 8.190 nan 0.000 0.452 22 V N 0.011 119.850 119.914 -0.125 0.000 2.237 22 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 22 V C 2.471 178.489 176.094 -0.127 0.000 1.046 22 V CA 2.161 64.370 62.300 -0.152 0.000 1.007 22 V CB -0.546 31.063 31.823 -0.356 0.000 0.638 22 V HN 0.399 nan 8.190 nan 0.000 0.445 23 V N 0.341 120.162 119.914 -0.155 0.000 2.287 23 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 23 V C 2.708 178.755 176.094 -0.078 0.000 1.053 23 V CA 2.112 64.343 62.300 -0.116 0.000 1.027 23 V CB -1.285 30.458 31.823 -0.133 0.000 0.646 23 V HN 0.566 nan 8.190 nan 0.000 0.447 24 A N -0.540 122.236 122.820 -0.073 0.000 1.902 24 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 24 A C 2.342 179.898 177.584 -0.046 0.000 1.181 24 A CA 2.094 54.100 52.037 -0.052 0.000 0.623 24 A CB -0.450 18.524 19.000 -0.043 0.000 0.818 24 A HN 0.517 nan 8.150 nan 0.000 0.443 25 K N -1.207 119.168 120.400 -0.042 0.000 2.103 25 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 25 K C 2.342 178.919 176.600 -0.038 0.000 1.052 25 K CA 1.210 57.478 56.287 -0.031 0.000 0.945 25 K CB -0.080 32.411 32.500 -0.014 0.000 0.722 25 K HN 0.294 nan 8.250 nan 0.000 0.443 26 R N 1.276 121.749 120.500 -0.045 0.000 2.081 26 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 26 R C 1.805 178.053 176.300 -0.086 0.000 1.131 26 R CA 1.794 57.863 56.100 -0.052 0.000 0.960 26 R CB -0.719 29.553 30.300 -0.046 0.000 0.856 26 R HN 0.164 nan 8.270 nan 0.000 0.436 27 A N 0.109 122.881 122.820 -0.080 0.000 1.930 27 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 27 A C 2.127 179.637 177.584 -0.124 0.000 1.175 27 A CA 1.437 53.412 52.037 -0.103 0.000 0.627 27 A CB -0.498 18.471 19.000 -0.053 0.000 0.815 27 A HN 0.525 nan 8.150 nan 0.000 0.443 28 Q N -0.370 119.374 119.800 -0.094 0.000 2.014 28 Q HA -0.306 4.034 4.340 -0.000 0.000 0.207 28 Q C 2.420 178.326 176.000 -0.156 0.000 0.993 28 Q CA 2.373 58.116 55.803 -0.100 0.000 0.850 28 Q CB -0.257 28.437 28.738 -0.073 0.000 0.916 28 Q HN 0.953 nan 8.270 nan 0.000 0.417 29 Q N -0.343 119.370 119.800 -0.144 0.000 2.167 29 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 29 Q C 1.844 177.728 176.000 -0.193 0.000 0.970 29 Q CA 0.966 56.660 55.803 -0.181 0.000 0.855 29 Q CB -0.275 28.526 28.738 0.105 0.000 0.911 29 Q HN 0.229 nan 8.270 nan 0.000 0.438 30 L N 0.551 121.612 121.223 -0.271 0.000 2.261 30 L HA -0.105 4.235 4.340 -0.000 0.000 0.216 30 L C 1.862 178.369 176.870 -0.606 0.000 1.114 30 L CA 1.487 56.001 54.840 -0.543 0.000 0.777 30 L CB -0.236 41.369 42.059 -0.756 0.000 0.910 30 L HN 0.308 nan 8.230 nan 0.000 0.440 31 L N -2.540 118.504 121.223 -0.299 0.000 2.262 31 L HA 0.056 4.396 4.340 -0.000 0.000 0.197 31 L C 2.522 179.331 176.870 -0.101 0.000 1.073 31 L CA 0.355 55.148 54.840 -0.080 0.000 0.800 31 L CB -0.653 41.397 42.059 -0.016 0.000 0.987 31 L HN 0.001 nan 8.230 nan 0.000 0.470 32 R N 0.160 120.533 120.500 -0.212 0.000 2.113 32 R HA -0.197 4.143 4.340 -0.000 0.000 0.231 32 R C 2.527 178.674 176.300 -0.257 0.000 1.129 32 R CA 2.139 58.070 56.100 -0.282 0.000 0.915 32 R CB -0.406 29.620 30.300 -0.456 0.000 0.837 32 R HN 0.408 nan 8.270 nan 0.000 0.430 33 H N -0.951 118.092 119.070 -0.044 0.000 2.456 33 H HA 0.135 4.691 4.556 -0.000 0.000 0.296 33 H C 1.035 176.386 175.328 0.038 0.000 1.079 33 H CA 1.193 57.241 56.048 -0.001 0.000 1.322 33 H CB 0.001 29.742 29.762 -0.035 0.000 1.388 33 H HN 0.537 nan 8.280 nan 0.000 0.538 34 G N -1.095 107.753 108.800 0.081 0.000 2.347 34 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.321 34 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.321 34 G C -0.626 174.312 174.900 0.063 0.000 1.412 34 G CA -0.434 44.730 45.100 0.108 0.000 0.990 34 G HN 0.098 nan 8.290 nan 0.000 0.637 35 F N 0.110 120.038 119.950 -0.037 0.000 2.619 35 F HA 0.312 4.839 4.527 -0.000 0.000 0.293 35 F C 2.405 178.178 175.800 -0.044 0.000 1.119 35 F CA 0.777 58.696 58.000 -0.135 0.000 1.445 35 F CB 0.345 39.196 39.000 -0.249 0.000 1.119 35 F HN 0.359 nan 8.300 nan 0.000 0.573 36 K N 0.302 120.835 120.400 0.222 0.000 2.569 36 K HA -0.050 4.270 4.320 -0.000 0.000 0.193 36 K C 0.926 177.648 176.600 0.203 0.000 1.026 36 K CA 0.123 56.578 56.287 0.280 0.000 1.093 36 K CB -0.288 32.388 32.500 0.294 0.000 0.849 36 K HN 0.214 nan 8.250 nan 0.000 0.509 37 N N 0.628 119.293 118.700 -0.059 0.000 2.430 37 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 37 N C 0.772 176.173 175.510 -0.181 0.000 1.032 37 N CA 0.799 53.567 53.050 -0.471 0.000 0.893 37 N CB -0.119 38.025 38.487 -0.572 0.000 0.957 37 N HN 0.083 nan 8.380 nan 0.000 0.442 38 T N -0.711 113.872 114.554 0.048 0.000 2.788 38 T HA 0.065 4.415 4.350 -0.000 0.000 0.333 38 T C 1.387 176.157 174.700 0.116 0.000 1.090 38 T CA 0.241 62.429 62.100 0.146 0.000 1.094 38 T CB 0.587 69.677 68.868 0.370 0.000 0.999 38 T HN 0.067 nan 8.240 nan 0.000 0.549 39 V N 1.431 121.392 119.914 0.078 0.000 3.578 39 V HA 0.331 4.451 4.120 -0.000 0.000 0.290 39 V C 0.408 176.527 176.094 0.042 0.000 1.376 39 V CA 0.118 62.456 62.300 0.064 0.000 1.083 39 V CB -0.261 31.586 31.823 0.041 0.000 0.911 39 V HN 0.636 nan 8.190 nan 0.000 0.433 40 L N -0.929 120.306 121.223 0.020 0.000 3.291 40 L HA 0.550 4.890 4.340 -0.000 0.000 0.307 40 L C 1.405 178.255 176.870 -0.032 0.000 1.303 40 L CA 0.242 55.066 54.840 -0.026 0.000 0.949 40 L CB -0.230 41.778 42.059 -0.085 0.000 1.375 40 L HN 0.315 nan 8.230 nan 0.000 0.596 41 E N 0.090 120.315 120.200 0.041 0.000 2.077 41 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 41 E C -1.031 175.612 176.600 0.071 0.000 0.989 41 E CA 0.480 56.928 56.400 0.080 0.000 0.800 41 E CB -1.350 28.440 29.700 0.150 0.000 0.746 41 E HN 0.402 nan 8.360 nan 0.000 0.452 42 P HA -0.301 nan 4.420 nan 0.000 0.241 42 P C 0.848 178.177 177.300 0.049 0.000 0.988 42 P CA 2.207 65.332 63.100 0.042 0.000 1.078 42 P CB -0.042 31.672 31.700 0.024 0.000 0.690 43 E N 0.249 120.468 120.200 0.032 0.000 2.076 43 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 43 E C 0.230 176.852 176.600 0.037 0.000 0.979 43 E CA 1.331 57.751 56.400 0.033 0.000 0.807 43 E CB -0.221 29.489 29.700 0.017 0.000 0.761 43 E HN 0.535 nan 8.360 nan 0.000 0.454 44 E N 0.433 120.637 120.200 0.008 0.000 2.274 44 E HA 0.382 4.732 4.350 -0.000 0.000 0.269 44 E C -0.627 175.924 176.600 -0.082 0.000 0.891 44 E CA -0.445 55.944 56.400 -0.020 0.000 0.784 44 E CB 2.034 31.717 29.700 -0.028 0.000 1.225 44 E HN 0.154 nan 8.360 nan 0.000 0.412 45 R N 1.203 121.623 120.500 -0.134 0.000 2.844 45 R HA 0.591 4.931 4.340 -0.000 0.000 0.264 45 R C -2.945 173.108 176.300 -0.411 0.000 1.077 45 R CA -1.989 53.942 56.100 -0.281 0.000 0.953 45 R CB -0.249 29.890 30.300 -0.269 0.000 1.272 45 R HN 0.087 nan 8.270 nan 0.000 0.447 46 P HA -0.061 nan 4.420 nan 0.000 0.263 46 P C -1.341 175.651 177.300 -0.513 0.000 1.162 46 P CA 0.580 63.378 63.100 -0.503 0.000 0.758 46 P CB 0.320 31.582 31.700 -0.730 0.000 0.773 47 K N 2.284 122.472 120.400 -0.353 0.000 2.527 47 K HA 0.767 5.087 4.320 -0.000 0.000 0.260 47 K C -1.177 175.325 176.600 -0.163 0.000 0.937 47 K CA -0.997 55.056 56.287 -0.390 0.000 0.826 47 K CB 2.426 34.710 32.500 -0.360 0.000 1.359 47 K HN 0.361 nan 8.250 nan 0.000 0.434 48 M N 1.211 120.747 119.600 -0.107 0.000 2.593 48 M HA 0.221 4.701 4.480 -0.000 0.000 0.290 48 M C -0.970 175.330 176.300 0.000 0.000 1.244 48 M CA -0.392 54.889 55.300 -0.033 0.000 0.857 48 M CB 2.664 35.257 32.600 -0.012 0.000 1.738 48 M HN 0.806 nan 8.290 nan 0.000 0.461 49 Q N -0.131 119.674 119.800 0.008 0.000 2.171 49 Q HA 0.155 4.495 4.340 -0.000 0.000 0.218 49 Q C 0.725 176.740 176.000 0.025 0.000 0.822 49 Q CA 0.106 55.922 55.803 0.021 0.000 0.987 49 Q CB 0.718 29.464 28.738 0.013 0.000 1.144 49 Q HN 0.910 nan 8.270 nan 0.000 0.494 50 T N 1.235 115.803 114.554 0.023 0.000 2.822 50 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 50 T C 0.366 175.084 174.700 0.029 0.000 1.064 50 T CA 1.128 63.241 62.100 0.021 0.000 1.131 50 T CB -0.093 68.785 68.868 0.017 0.000 0.858 50 T HN 0.234 nan 8.240 nan 0.000 0.483 51 L N -0.980 120.269 121.223 0.044 0.000 2.672 51 L HA 0.401 4.741 4.340 -0.000 0.000 0.256 51 L C -1.826 175.105 176.870 0.103 0.000 0.946 51 L CA -0.752 54.127 54.840 0.064 0.000 0.889 51 L CB 1.591 43.685 42.059 0.058 0.000 1.441 51 L HN -0.230 nan 8.230 nan 0.000 0.418 52 E N 2.708 122.999 120.200 0.153 0.000 2.029 52 E HA 0.490 4.840 4.350 -0.000 0.000 0.276 52 E C 0.337 177.203 176.600 0.443 0.000 1.163 52 E CA 0.570 57.118 56.400 0.248 0.000 0.909 52 E CB 0.816 30.698 29.700 0.304 0.000 1.046 52 E HN 0.869 nan 8.360 nan 0.000 0.406 53 G N 2.991 111.972 108.800 0.300 0.000 4.008 53 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.278 53 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.278 53 G C 0.857 175.901 174.900 0.240 0.000 1.021 53 G CA -0.328 45.003 45.100 0.386 0.000 0.833 53 G HN 0.526 nan 8.290 nan 0.000 0.454 54 L N 0.098 121.343 121.223 0.036 0.000 2.447 54 L HA 0.066 4.406 4.340 -0.000 0.000 0.225 54 L C 2.003 178.969 176.870 0.159 0.000 1.148 54 L CA 0.735 55.590 54.840 0.025 0.000 0.808 54 L CB -0.276 41.766 42.059 -0.029 0.000 0.928 54 L HN 0.289 nan 8.230 nan 0.000 0.448 55 F N -0.578 119.488 119.950 0.193 0.000 2.411 55 F HA -0.265 4.262 4.527 0.000 0.000 0.299 55 F C 2.189 178.156 175.800 0.279 0.000 1.077 55 F CA 1.246 59.406 58.000 0.267 0.000 1.439 55 F CB -0.277 38.809 39.000 0.143 0.000 1.085 55 F HN 0.284 nan 8.300 nan 0.000 0.564 56 D N -0.460 120.086 120.400 0.243 0.000 3.154 56 D HA 0.009 4.649 4.640 -0.000 0.000 0.278 56 D C 0.130 176.122 176.300 -0.513 0.000 1.460 56 D CA 1.174 55.164 54.000 -0.017 0.000 1.114 56 D CB 0.296 41.095 40.800 -0.002 0.000 1.151 56 D HN 0.252 nan 8.370 nan 0.000 0.376 57 D N -0.542 119.536 120.400 -0.538 0.000 2.996 57 D HA 0.197 4.837 4.640 -0.000 0.000 0.343 57 D C -2.058 173.899 176.300 -0.572 0.000 1.574 57 D CA -0.486 52.926 54.000 -0.980 0.000 0.773 57 D CB 0.774 41.165 40.800 -0.681 0.000 1.241 57 D HN 0.091 nan 8.370 nan 0.000 0.469 58 P HA -0.037 nan 4.420 nan 0.000 0.196 58 P C -0.096 177.127 177.300 -0.129 0.000 1.105 58 P CA 0.467 63.475 63.100 -0.153 0.000 0.866 58 P CB 0.295 31.971 31.700 -0.040 0.000 0.706 59 N N -0.798 117.886 118.700 -0.026 0.000 2.425 59 N HA 0.272 5.012 4.740 -0.000 0.000 0.268 59 N C 0.542 176.113 175.510 0.102 0.000 0.991 59 N CA -0.043 53.030 53.050 0.039 0.000 0.931 59 N CB 1.691 40.226 38.487 0.080 0.000 1.130 59 N HN -0.010 nan 8.380 nan 0.000 0.493 60 A N 3.640 126.528 122.820 0.113 0.000 1.855 60 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 60 A C 1.995 179.646 177.584 0.112 0.000 1.191 60 A CA 1.473 53.606 52.037 0.160 0.000 0.613 60 A CB -0.614 18.436 19.000 0.083 0.000 0.829 60 A HN 0.517 nan 8.150 nan 0.000 0.442 61 V N 0.343 120.302 119.914 0.076 0.000 2.233 61 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 61 V C 2.639 178.802 176.094 0.115 0.000 1.050 61 V CA 2.559 64.893 62.300 0.057 0.000 1.010 61 V CB -1.989 29.843 31.823 0.015 0.000 0.637 61 V HN 0.622 nan 8.190 nan 0.000 0.444 62 T N -1.613 113.030 114.554 0.149 0.000 2.792 62 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 62 T C 1.395 176.236 174.700 0.235 0.000 1.059 62 T CA 2.089 64.288 62.100 0.164 0.000 1.136 62 T CB -0.438 68.533 68.868 0.171 0.000 0.846 62 T HN 0.556 nan 8.240 nan 0.000 0.489 63 W N 1.393 122.707 121.300 0.023 0.000 2.452 63 W HA 0.336 4.996 4.660 -0.000 0.000 0.313 63 W C 2.923 179.422 176.519 -0.034 0.000 1.176 63 W CA 0.087 57.441 57.345 0.016 0.000 1.350 63 W CB -1.385 28.113 29.460 0.062 0.000 1.148 63 W HN 0.234 nan 8.180 nan 0.000 0.498 64 A N 0.327 123.273 122.820 0.209 0.000 1.929 64 A HA -0.331 3.989 4.320 -0.000 0.000 0.221 64 A C 2.014 179.606 177.584 0.012 0.000 1.211 64 A CA 2.961 55.036 52.037 0.063 0.000 0.657 64 A CB -1.045 17.959 19.000 0.006 0.000 0.827 64 A HN 0.304 nan 8.150 nan 0.000 0.462 65 M N -1.723 117.879 119.600 0.003 0.000 2.086 65 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 65 M C 2.329 178.606 176.300 -0.038 0.000 1.067 65 M CA 2.158 57.432 55.300 -0.043 0.000 1.116 65 M CB -0.467 32.102 32.600 -0.052 0.000 1.348 65 M HN 0.423 nan 8.290 nan 0.000 0.407 66 K N 0.871 121.253 120.400 -0.029 0.000 2.103 66 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 66 K C 1.609 178.175 176.600 -0.057 0.000 1.048 66 K CA 1.654 57.903 56.287 -0.063 0.000 0.930 66 K CB 0.088 32.515 32.500 -0.122 0.000 0.716 66 K HN 0.431 nan 8.250 nan 0.000 0.444 67 E N 0.103 120.284 120.200 -0.032 0.000 2.046 67 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 67 E C 1.921 178.520 176.600 -0.002 0.000 0.982 67 E CA 0.935 57.325 56.400 -0.016 0.000 0.800 67 E CB -0.276 29.432 29.700 0.013 0.000 0.756 67 E HN 0.098 nan 8.360 nan 0.000 0.449 68 L N 1.169 122.389 121.223 -0.006 0.000 2.127 68 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 68 L C 2.142 179.017 176.870 0.008 0.000 1.089 68 L CA 1.305 56.145 54.840 0.001 0.000 0.757 68 L CB -0.295 41.722 42.059 -0.069 0.000 0.899 68 L HN 0.176 nan 8.230 nan 0.000 0.434 69 L N -1.384 119.828 121.223 -0.017 0.000 2.265 69 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 69 L C 0.837 177.709 176.870 0.004 0.000 1.117 69 L CA 0.598 55.431 54.840 -0.012 0.000 0.782 69 L CB -0.186 41.855 42.059 -0.030 0.000 0.914 69 L HN 0.233 nan 8.230 nan 0.000 0.441 70 T N -1.544 113.012 114.554 0.004 0.000 2.847 70 T HA 0.341 4.691 4.350 -0.000 0.000 0.279 70 T C 0.702 175.420 174.700 0.030 0.000 0.984 70 T CA -0.050 62.055 62.100 0.009 0.000 0.988 70 T CB 1.394 70.260 68.868 -0.003 0.000 1.040 70 T HN 0.215 nan 8.240 nan 0.000 0.528 71 G N 0.214 109.029 108.800 0.026 0.000 3.782 71 G HA2 0.180 4.140 3.960 -0.000 0.000 0.288 71 G HA3 0.180 4.140 3.960 -0.000 0.000 0.288 71 G C 0.930 175.847 174.900 0.028 0.000 1.300 71 G CA -0.323 44.797 45.100 0.033 0.000 1.261 71 G HN 0.524 nan 8.290 nan 0.000 0.591 72 R N -0.720 119.800 120.500 0.033 0.000 2.103 72 R HA 0.285 4.625 4.340 -0.000 0.000 0.212 72 R C 0.857 177.180 176.300 0.037 0.000 1.107 72 R CA -0.126 55.991 56.100 0.028 0.000 1.025 72 R CB 0.010 30.325 30.300 0.025 0.000 0.929 72 R HN 0.272 nan 8.270 nan 0.000 0.456 73 L N 1.158 122.418 121.223 0.061 0.000 2.476 73 L HA 0.124 4.464 4.340 -0.000 0.000 0.264 73 L C -0.349 176.579 176.870 0.097 0.000 1.224 73 L CA -0.138 54.753 54.840 0.085 0.000 0.821 73 L CB 0.840 42.968 42.059 0.116 0.000 1.101 73 L HN -0.101 nan 8.230 nan 0.000 0.488 74 V N 1.693 121.659 119.914 0.087 0.000 2.569 74 V HA 0.317 4.437 4.120 -0.000 0.000 0.301 74 V C -0.809 175.319 176.094 0.057 0.000 1.044 74 V CA -0.522 61.770 62.300 -0.014 0.000 0.874 74 V CB 1.274 33.062 31.823 -0.059 0.000 1.002 74 V HN 0.503 nan 8.190 nan 0.000 0.424 75 F N 1.983 121.930 119.950 -0.004 0.000 2.403 75 F HA 0.967 5.494 4.527 0.000 0.000 0.355 75 F C 0.422 176.224 175.800 0.002 0.000 1.119 75 F CA -0.684 57.315 58.000 -0.003 0.000 1.007 75 F CB 1.329 40.326 39.000 -0.005 0.000 1.194 75 F HN 0.571 nan 8.300 nan 0.000 0.443 76 G N 2.143 110.975 108.800 0.053 0.000 2.685 76 G HA2 0.308 4.268 3.960 -0.000 0.000 0.298 76 G HA3 0.308 4.268 3.960 -0.000 0.000 0.298 76 G C -0.035 174.902 174.900 0.060 0.000 1.277 76 G CA -0.620 44.486 45.100 0.010 0.000 0.986 76 G HN 0.580 nan 8.290 nan 0.000 0.487 77 E N -0.402 119.823 120.200 0.041 0.000 2.152 77 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 77 E C 0.021 176.641 176.600 0.033 0.000 0.983 77 E CA 0.759 57.186 56.400 0.045 0.000 0.818 77 E CB 0.234 29.955 29.700 0.035 0.000 0.758 77 E HN 0.379 nan 8.360 nan 0.000 0.467 78 N N 0.155 118.867 118.700 0.021 0.000 2.751 78 N HA 0.080 4.820 4.740 -0.000 0.000 0.234 78 N C 0.114 175.628 175.510 0.008 0.000 1.403 78 N CA 0.046 53.105 53.050 0.016 0.000 0.747 78 N CB 0.942 39.436 38.487 0.012 0.000 1.326 78 N HN 0.014 nan 8.380 nan 0.000 0.532 79 L N 0.287 121.516 121.223 0.010 0.000 2.062 79 L HA 0.274 4.614 4.340 -0.000 0.000 0.202 79 L C 0.173 177.045 176.870 0.003 0.000 1.079 79 L CA 1.128 55.969 54.840 0.002 0.000 0.755 79 L CB 0.422 42.484 42.059 0.004 0.000 0.913 79 L HN 0.042 nan 8.230 nan 0.000 0.445 80 V N -0.040 119.879 119.914 0.009 0.000 2.588 80 V HA 0.348 4.468 4.120 -0.000 0.000 0.304 80 V C -2.216 173.884 176.094 0.011 0.000 1.042 80 V CA -1.650 60.655 62.300 0.008 0.000 0.877 80 V CB 1.135 32.962 31.823 0.007 0.000 0.996 80 V HN 0.115 nan 8.190 nan 0.000 0.425 81 P HA -0.053 nan 4.420 nan 0.000 0.255 81 P C 1.099 178.407 177.300 0.014 0.000 1.151 81 P CA 0.474 63.580 63.100 0.011 0.000 0.767 81 P CB 0.368 32.073 31.700 0.008 0.000 0.736 82 E N 2.716 122.925 120.200 0.015 0.000 2.241 82 E HA -0.425 3.925 4.350 -0.000 0.000 0.244 82 E C 1.305 177.917 176.600 0.020 0.000 1.070 82 E CA 1.929 58.340 56.400 0.018 0.000 0.998 82 E CB -0.805 28.904 29.700 0.016 0.000 0.879 82 E HN 0.504 nan 8.360 nan 0.000 0.501 83 D N 0.451 120.862 120.400 0.018 0.000 2.162 83 D HA -0.072 4.568 4.640 -0.000 0.000 0.203 83 D C 2.194 178.507 176.300 0.022 0.000 0.967 83 D CA 0.623 54.635 54.000 0.020 0.000 0.840 83 D CB 0.023 40.833 40.800 0.017 0.000 0.972 83 D HN 0.169 nan 8.370 nan 0.000 0.482 84 R N 0.439 120.950 120.500 0.017 0.000 2.200 84 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 84 R C 2.471 178.780 176.300 0.016 0.000 1.127 84 R CA 0.396 56.505 56.100 0.015 0.000 0.989 84 R CB -0.248 30.058 30.300 0.011 0.000 0.869 84 R HN 0.281 nan 8.270 nan 0.000 0.459 85 L N 1.609 122.843 121.223 0.018 0.000 1.988 85 L HA -0.265 4.075 4.340 -0.000 0.000 0.207 85 L C 2.672 179.554 176.870 0.019 0.000 1.071 85 L CA 1.720 56.568 54.840 0.012 0.000 0.744 85 L CB -0.444 41.623 42.059 0.014 0.000 0.893 85 L HN 0.209 nan 8.230 nan 0.000 0.433 86 Q N 0.025 119.855 119.800 0.051 0.000 2.242 86 Q HA -0.348 3.992 4.340 -0.000 0.000 0.211 86 Q C 2.103 178.148 176.000 0.075 0.000 0.992 86 Q CA 2.325 58.186 55.803 0.097 0.000 0.889 86 Q CB -0.662 28.132 28.738 0.092 0.000 0.913 86 Q HN 0.587 nan 8.270 nan 0.000 0.422 87 K N 0.944 121.371 120.400 0.045 0.000 2.001 87 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 87 K C 1.881 178.498 176.600 0.029 0.000 1.048 87 K CA 1.665 57.974 56.287 0.036 0.000 0.932 87 K CB 0.041 32.556 32.500 0.025 0.000 0.715 87 K HN 0.357 nan 8.250 nan 0.000 0.437 88 E N 0.004 120.214 120.200 0.016 0.000 2.285 88 E HA -0.139 4.210 4.350 -0.000 0.000 0.194 88 E C 1.896 178.501 176.600 0.008 0.000 0.997 88 E CA 0.681 57.087 56.400 0.010 0.000 0.845 88 E CB 0.039 29.742 29.700 0.005 0.000 0.782 88 E HN 0.254 nan 8.360 nan 0.000 0.491 89 M N 0.956 120.541 119.600 -0.025 0.000 2.200 89 M HA -0.124 4.356 4.480 -0.000 0.000 0.265 89 M C 1.633 177.957 176.300 0.040 0.000 1.066 89 M CA 1.463 56.705 55.300 -0.096 0.000 1.127 89 M CB 0.194 32.488 32.600 -0.509 0.000 1.379 89 M HN -0.024 nan 8.290 nan 0.000 0.420 90 E N -0.708 119.547 120.200 0.090 0.000 2.077 90 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 90 E C 2.133 178.782 176.600 0.081 0.000 0.989 90 E CA 1.220 57.696 56.400 0.125 0.000 0.800 90 E CB -0.166 29.592 29.700 0.096 0.000 0.746 90 E HN 0.490 nan 8.360 nan 0.000 0.452 91 R N 0.351 120.879 120.500 0.046 0.000 2.083 91 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 91 R C 2.395 178.688 176.300 -0.012 0.000 1.137 91 R CA 1.260 57.369 56.100 0.016 0.000 0.951 91 R CB -0.239 30.064 30.300 0.004 0.000 0.851 91 R HN 0.197 nan 8.270 nan 0.000 0.434 92 L N -1.465 119.744 121.223 -0.023 0.000 2.249 92 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 92 L C 0.159 176.834 176.870 -0.326 0.000 1.090 92 L CA 0.418 55.159 54.840 -0.165 0.000 0.802 92 L CB 0.187 42.136 42.059 -0.183 0.000 0.947 92 L HN 0.118 nan 8.230 nan 0.000 0.453 93 Y N -0.672 119.628 120.300 0.000 0.000 2.575 93 Y HA 0.282 4.832 4.550 0.000 0.000 0.326 93 Y C -1.693 174.242 175.900 0.059 0.000 0.979 93 Y CA -1.827 56.292 58.100 0.031 0.000 1.286 93 Y CB 0.986 39.467 38.460 0.036 0.000 1.093 93 Y HN -0.214 nan 8.280 nan 0.000 0.501 94 P HA -0.158 nan 4.420 nan 0.000 0.214 94 P C 0.075 177.427 177.300 0.087 0.000 1.163 94 P CA 1.353 64.505 63.100 0.087 0.000 0.883 94 P CB 0.368 32.096 31.700 0.048 0.000 0.788 95 V N 1.496 121.468 119.914 0.096 0.000 2.356 95 V HA 0.040 4.160 4.120 -0.000 0.000 0.258 95 V C 0.687 176.830 176.094 0.083 0.000 1.065 95 V CA 0.264 62.610 62.300 0.077 0.000 0.935 95 V CB -0.188 31.679 31.823 0.074 0.000 1.061 95 V HN 0.094 nan 8.190 nan 0.000 0.484 96 E N 0.000 120.239 120.200 0.066 0.000 2.725 96 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 96 E CA 0.000 56.431 56.400 0.052 0.000 0.976 96 E CB 0.000 29.732 29.700 0.053 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440