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 3gf2_1_A DATA FIRST_RESID 6 DATA SEQUENCE ENRIQIMSTI AKIYRAMSRE LNRRLGELNL SYLDFLVLRA TSDGPKTMAY DATA SEQUENCE LANRYFVTQS AITASVDKLE EMGLVVRVRD REDRRKILIE ITEKGLETFN DATA SEQUENCE KGIEIYKKLA NEVTGDLSED EVILVLDKIS KILKRIEEIS Q 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.604 176.600 0.006 0.000 1.382 6 E CA 0.000 56.403 56.400 0.006 0.000 0.976 6 E CB 0.000 29.703 29.700 0.005 0.000 0.812 7 N N 0.387 119.091 118.700 0.006 0.000 2.216 7 N HA -0.037 4.713 4.740 0.016 0.000 0.183 7 N C 1.539 177.054 175.510 0.008 0.000 1.017 7 N CA 1.020 54.074 53.050 0.007 0.000 0.861 7 N CB -0.062 38.429 38.487 0.007 0.000 0.986 7 N HN 0.217 nan 8.380 nan 0.000 0.428 8 R N 0.672 121.176 120.500 0.007 0.000 2.092 8 R HA 0.051 4.401 4.340 0.016 0.000 0.231 8 R C 2.166 178.470 176.300 0.007 0.000 1.119 8 R CA 0.543 56.646 56.100 0.006 0.000 0.970 8 R CB -0.200 30.103 30.300 0.004 0.000 0.864 8 R HN 0.207 nan 8.270 nan 0.000 0.440 9 I N 1.164 121.738 120.570 0.007 0.000 2.252 9 I HA -0.253 3.927 4.170 0.016 0.000 0.245 9 I C 2.029 178.153 176.117 0.012 0.000 1.102 9 I CA 1.715 63.020 61.300 0.008 0.000 1.385 9 I CB -0.438 37.567 38.000 0.008 0.000 1.064 9 I HN 0.262 nan 8.210 nan 0.000 0.414 10 Q N 0.717 120.524 119.800 0.012 0.000 2.170 10 Q HA -0.181 4.169 4.340 0.016 0.000 0.203 10 Q C 2.289 178.299 176.000 0.017 0.000 0.976 10 Q CA 1.721 57.532 55.803 0.014 0.000 0.858 10 Q CB -0.053 28.692 28.738 0.012 0.000 0.907 10 Q HN 0.602 nan 8.270 nan 0.000 0.433 11 I N 0.073 120.652 120.570 0.015 0.000 2.226 11 I HA -0.284 3.895 4.170 0.016 0.000 0.245 11 I C 2.078 178.208 176.117 0.022 0.000 1.100 11 I CA 0.764 62.075 61.300 0.018 0.000 1.374 11 I CB -0.192 37.818 38.000 0.016 0.000 1.057 11 I HN 0.360 nan 8.210 nan 0.000 0.413 12 M N 0.365 119.976 119.600 0.018 0.000 2.132 12 M HA -0.113 4.377 4.480 0.016 0.000 0.263 12 M C 2.671 178.988 176.300 0.027 0.000 1.065 12 M CA 1.820 57.132 55.300 0.019 0.000 1.122 12 M CB -1.592 31.015 32.600 0.010 0.000 1.365 12 M HN 0.323 nan 8.290 nan 0.000 0.411 13 S N -0.702 115.014 115.700 0.026 0.000 2.402 13 S HA -0.086 4.393 4.470 0.016 0.000 0.229 13 S C 1.894 176.518 174.600 0.040 0.000 1.021 13 S CA 1.654 59.874 58.200 0.032 0.000 0.974 13 S CB -0.974 62.241 63.200 0.026 0.000 0.800 13 S HN 0.451 nan 8.310 nan 0.000 0.484 14 T N 2.535 117.110 114.554 0.036 0.000 2.857 14 T HA 0.225 4.585 4.350 0.016 0.000 0.266 14 T C 1.703 176.436 174.700 0.054 0.000 1.048 14 T CA 1.057 63.181 62.100 0.039 0.000 1.139 14 T CB -0.401 68.484 68.868 0.029 0.000 0.874 14 T HN 0.357 nan 8.240 nan 0.000 0.455 15 I N 1.426 122.030 120.570 0.057 0.000 2.208 15 I HA -0.208 3.971 4.170 0.016 0.000 0.245 15 I C 2.889 179.075 176.117 0.115 0.000 1.097 15 I CA 1.130 62.477 61.300 0.077 0.000 1.363 15 I CB -0.410 37.625 38.000 0.059 0.000 1.051 15 I HN 0.207 nan 8.210 nan 0.000 0.413 16 A N 0.697 123.576 122.820 0.099 0.000 1.902 16 A HA -0.217 4.112 4.320 0.016 0.000 0.217 16 A C 2.308 179.990 177.584 0.163 0.000 1.181 16 A CA 1.571 53.689 52.037 0.135 0.000 0.623 16 A CB -0.418 18.636 19.000 0.091 0.000 0.818 16 A HN 0.311 nan 8.150 nan 0.000 0.443 17 K N -0.520 119.942 120.400 0.103 0.000 2.097 17 K HA -0.014 4.315 4.320 0.016 0.000 0.205 17 K C 1.792 178.433 176.600 0.069 0.000 1.050 17 K CA 1.349 57.682 56.287 0.077 0.000 0.938 17 K CB -0.324 32.204 32.500 0.047 0.000 0.718 17 K HN 0.533 nan 8.250 nan 0.000 0.442 18 I N 0.077 120.696 120.570 0.081 0.000 2.202 18 I HA -0.300 3.879 4.170 0.016 0.000 0.242 18 I C 2.371 178.533 176.117 0.074 0.000 1.091 18 I CA 1.179 62.515 61.300 0.060 0.000 1.368 18 I CB -0.288 37.752 38.000 0.067 0.000 1.058 18 I HN 0.140 nan 8.210 nan 0.000 0.410 19 Y N 2.150 122.480 120.300 0.050 0.000 2.165 19 Y HA -0.268 4.292 4.550 0.015 0.000 0.286 19 Y C 2.689 178.633 175.900 0.074 0.000 1.155 19 Y CA 1.611 59.760 58.100 0.082 0.000 1.164 19 Y CB -0.262 38.265 38.460 0.112 0.000 0.978 19 Y HN -0.015 nan 8.280 nan 0.000 0.513 20 R N -0.051 120.439 120.500 -0.017 0.000 2.081 20 R HA -0.121 4.228 4.340 0.016 0.000 0.235 20 R C 2.531 178.739 176.300 -0.154 0.000 1.131 20 R CA 1.186 57.226 56.100 -0.099 0.000 0.960 20 R CB -0.700 29.631 30.300 0.051 0.000 0.856 20 R HN 0.448 nan 8.270 nan 0.000 0.436 21 A N 1.005 123.763 122.820 -0.103 0.000 1.930 21 A HA -0.104 4.225 4.320 0.016 0.000 0.217 21 A C 2.152 179.635 177.584 -0.168 0.000 1.175 21 A CA 1.060 53.034 52.037 -0.106 0.000 0.627 21 A CB -0.234 18.725 19.000 -0.067 0.000 0.815 21 A HN 0.095 nan 8.150 nan 0.000 0.443 22 M N -0.434 119.041 119.600 -0.208 0.000 2.132 22 M HA -0.087 4.403 4.480 0.016 0.000 0.263 22 M C 2.478 178.544 176.300 -0.391 0.000 1.065 22 M CA 1.773 56.909 55.300 -0.273 0.000 1.122 22 M CB -1.308 31.151 32.600 -0.235 0.000 1.365 22 M HN 0.535 nan 8.290 nan 0.000 0.411 23 S N 0.091 115.508 115.700 -0.472 0.000 2.359 23 S HA -0.184 4.296 4.470 0.016 0.000 0.224 23 S C 2.116 176.552 174.600 -0.274 0.000 1.035 23 S CA 1.437 59.358 58.200 -0.466 0.000 1.018 23 S CB -0.175 62.773 63.200 -0.421 0.000 0.876 23 S HN 0.447 nan 8.310 nan 0.000 0.448 24 R N 0.395 120.776 120.500 -0.199 0.000 2.073 24 R HA -0.133 4.216 4.340 0.016 0.000 0.234 24 R C 2.286 178.502 176.300 -0.140 0.000 1.134 24 R CA 1.959 57.983 56.100 -0.127 0.000 0.952 24 R CB -0.461 29.782 30.300 -0.095 0.000 0.850 24 R HN 0.395 nan 8.270 nan 0.000 0.433 25 E N 0.555 120.651 120.200 -0.173 0.000 2.107 25 E HA -0.099 4.261 4.350 0.016 0.000 0.191 25 E C 2.024 178.506 176.600 -0.197 0.000 0.982 25 E CA 1.025 57.325 56.400 -0.166 0.000 0.809 25 E CB -0.169 29.430 29.700 -0.170 0.000 0.756 25 E HN 0.394 nan 8.360 nan 0.000 0.459 26 L N 0.143 121.197 121.223 -0.281 0.000 2.056 26 L HA -0.132 4.217 4.340 0.016 0.000 0.207 26 L C 2.038 178.787 176.870 -0.201 0.000 1.078 26 L CA 1.405 56.058 54.840 -0.312 0.000 0.749 26 L CB -0.397 41.331 42.059 -0.552 0.000 0.901 26 L HN 0.185 nan 8.230 nan 0.000 0.433 27 N N -0.520 118.088 118.700 -0.154 0.000 2.166 27 N HA -0.201 4.548 4.740 0.016 0.000 0.186 27 N C 1.941 177.419 175.510 -0.053 0.000 1.019 27 N CA 0.869 53.890 53.050 -0.049 0.000 0.856 27 N CB -0.049 38.431 38.487 -0.011 0.000 0.993 27 N HN 0.190 nan 8.380 nan 0.000 0.426 28 R N 1.150 121.603 120.500 -0.077 0.000 2.062 28 R HA 0.018 4.367 4.340 0.016 0.000 0.231 28 R C 1.849 178.108 176.300 -0.069 0.000 1.136 28 R CA 1.183 57.244 56.100 -0.064 0.000 0.948 28 R CB 0.046 30.304 30.300 -0.070 0.000 0.845 28 R HN 0.206 nan 8.270 nan 0.000 0.430 29 R N 0.262 120.704 120.500 -0.096 0.000 2.092 29 R HA -0.035 4.314 4.340 0.016 0.000 0.231 29 R C 2.343 178.587 176.300 -0.092 0.000 1.119 29 R CA 1.052 57.094 56.100 -0.098 0.000 0.970 29 R CB -0.255 29.969 30.300 -0.126 0.000 0.864 29 R HN 0.280 nan 8.270 nan 0.000 0.440 30 L N 0.023 121.185 121.223 -0.101 0.000 2.376 30 L HA -0.012 4.337 4.340 0.016 0.000 0.219 30 L C 2.401 179.256 176.870 -0.026 0.000 1.133 30 L CA 0.711 55.503 54.840 -0.079 0.000 0.816 30 L CB -0.532 41.485 42.059 -0.071 0.000 0.933 30 L HN 0.337 nan 8.230 nan 0.000 0.449 31 G N -0.048 108.737 108.800 -0.025 0.000 2.450 31 G HA2 -0.238 3.731 3.960 0.016 0.000 0.220 31 G HA3 -0.238 3.731 3.960 0.016 0.000 0.220 31 G C 1.367 176.262 174.900 -0.007 0.000 1.130 31 G CA 0.426 45.521 45.100 -0.008 0.000 0.760 31 G HN 0.453 nan 8.290 nan 0.000 0.557 32 E N -0.327 119.862 120.200 -0.018 0.000 2.418 32 E HA 0.090 4.449 4.350 0.016 0.000 0.197 32 E C 1.724 178.321 176.600 -0.005 0.000 1.026 32 E CA 0.103 56.495 56.400 -0.014 0.000 0.862 32 E CB -0.007 29.678 29.700 -0.025 0.000 0.799 32 E HN 0.419 nan 8.360 nan 0.000 0.518 33 L N 0.117 121.340 121.223 0.000 0.000 2.667 33 L HA 0.175 4.525 4.340 0.016 0.000 0.232 33 L C -0.385 176.506 176.870 0.036 0.000 1.138 33 L CA -0.114 54.737 54.840 0.018 0.000 0.921 33 L CB -0.264 41.808 42.059 0.022 0.000 1.180 33 L HN 0.091 nan 8.230 nan 0.000 0.487 34 N N -0.185 118.532 118.700 0.028 0.000 2.776 34 N HA -0.182 4.567 4.740 0.016 0.000 0.250 34 N C -0.675 174.866 175.510 0.050 0.000 1.112 34 N CA 0.553 53.623 53.050 0.034 0.000 0.733 34 N CB -1.419 37.088 38.487 0.033 0.000 1.097 34 N HN 0.246 nan 8.380 nan 0.000 0.558 35 L N -0.224 121.036 121.223 0.061 0.000 2.354 35 L HA 0.650 5.000 4.340 0.016 0.000 0.269 35 L C 0.642 177.568 176.870 0.093 0.000 1.005 35 L CA -0.926 53.970 54.840 0.093 0.000 0.819 35 L CB 1.872 44.019 42.059 0.146 0.000 1.311 35 L HN 0.193 nan 8.230 nan 0.000 0.423 36 S N -0.134 115.633 115.700 0.112 0.000 2.713 36 S HA 0.228 4.708 4.470 0.016 0.000 0.283 36 S C 0.785 175.517 174.600 0.220 0.000 1.161 36 S CA -0.445 57.829 58.200 0.125 0.000 0.999 36 S CB 0.986 64.242 63.200 0.094 0.000 1.039 36 S HN 0.576 nan 8.310 nan 0.000 0.548 37 Y N 0.975 121.312 120.300 0.062 0.000 2.128 37 Y HA -0.087 4.472 4.550 0.015 0.000 0.284 37 Y C 1.925 177.881 175.900 0.093 0.000 1.154 37 Y CA 1.704 59.866 58.100 0.103 0.000 1.149 37 Y CB -0.897 37.599 38.460 0.060 0.000 0.976 37 Y HN 0.673 nan 8.280 nan 0.000 0.505 38 L N 0.753 121.988 121.223 0.020 0.000 2.046 38 L HA -0.188 4.162 4.340 0.016 0.000 0.208 38 L C 1.961 178.790 176.870 -0.068 0.000 1.077 38 L CA 2.292 57.042 54.840 -0.150 0.000 0.747 38 L CB -1.047 40.958 42.059 -0.090 0.000 0.896 38 L HN 0.116 nan 8.230 nan 0.000 0.432 39 D N -0.795 119.634 120.400 0.048 0.000 2.123 39 D HA -0.262 4.388 4.640 0.016 0.000 0.196 39 D C 2.038 178.403 176.300 0.108 0.000 0.992 39 D CA 1.676 55.720 54.000 0.072 0.000 0.833 39 D CB -0.400 40.464 40.800 0.106 0.000 0.954 39 D HN 0.431 nan 8.370 nan 0.000 0.455 40 F N 1.556 121.540 119.950 0.058 0.000 2.134 40 F HA -0.111 4.424 4.527 0.013 0.000 0.299 40 F C 2.139 177.975 175.800 0.060 0.000 1.097 40 F CA 0.978 59.046 58.000 0.113 0.000 1.264 40 F CB -0.379 38.730 39.000 0.181 0.000 1.001 40 F HN -0.123 nan 8.300 nan 0.000 0.479 41 L N -0.742 120.329 121.223 -0.252 0.000 2.083 41 L HA -0.212 4.138 4.340 0.016 0.000 0.209 41 L C 2.385 179.068 176.870 -0.311 0.000 1.083 41 L CA 0.931 55.438 54.840 -0.555 0.000 0.752 41 L CB -0.857 40.515 42.059 -1.145 0.000 0.899 41 L HN 0.024 nan 8.230 nan 0.000 0.433 42 V N 0.069 119.883 119.914 -0.165 0.000 2.343 42 V HA -0.274 3.856 4.120 0.016 0.000 0.247 42 V C 2.390 178.434 176.094 -0.084 0.000 1.051 42 V CA 1.515 63.811 62.300 -0.006 0.000 1.036 42 V CB -0.295 31.535 31.823 0.011 0.000 0.654 42 V HN 0.347 nan 8.190 nan 0.000 0.451 43 L N -0.566 120.567 121.223 -0.150 0.000 2.046 43 L HA -0.142 4.208 4.340 0.016 0.000 0.208 43 L C 2.827 179.369 176.870 -0.547 0.000 1.077 43 L CA 1.343 56.051 54.840 -0.220 0.000 0.747 43 L CB -0.654 41.384 42.059 -0.034 0.000 0.896 43 L HN 0.251 nan 8.230 nan 0.000 0.432 44 R N 0.810 120.950 120.500 -0.600 0.000 2.083 44 R HA -0.165 4.185 4.340 0.016 0.000 0.237 44 R C 2.177 178.233 176.300 -0.407 0.000 1.137 44 R CA 1.955 57.649 56.100 -0.677 0.000 0.951 44 R CB -0.577 29.483 30.300 -0.400 0.000 0.851 44 R HN 0.342 nan 8.270 nan 0.000 0.434 45 A N -0.106 122.633 122.820 -0.134 0.000 1.902 45 A HA -0.146 4.184 4.320 0.016 0.000 0.217 45 A C 2.094 179.612 177.584 -0.110 0.000 1.181 45 A CA 2.275 54.310 52.037 -0.004 0.000 0.623 45 A CB -0.847 18.277 19.000 0.206 0.000 0.818 45 A HN 0.615 nan 8.150 nan 0.000 0.443 46 T N -1.975 112.485 114.554 -0.157 0.000 3.100 46 T HA -0.009 4.351 4.350 0.016 0.000 0.253 46 T C 1.782 176.346 174.700 -0.226 0.000 1.118 46 T CA 1.198 63.203 62.100 -0.160 0.000 1.058 46 T CB -0.469 68.333 68.868 -0.110 0.000 0.953 46 T HN 0.627 nan 8.240 nan 0.000 0.515 47 S N 2.701 118.168 115.700 -0.388 0.000 2.419 47 S HA -0.151 4.328 4.470 0.016 0.000 0.233 47 S C 1.391 175.856 174.600 -0.224 0.000 1.016 47 S CA 1.157 59.096 58.200 -0.434 0.000 0.974 47 S CB -0.584 62.018 63.200 -0.997 0.000 0.786 47 S HN 0.778 nan 8.310 nan 0.000 0.492 48 D N -0.205 120.084 120.400 -0.186 0.000 2.395 48 D HA 0.479 5.129 4.640 0.016 0.000 0.213 48 D C 0.652 176.889 176.300 -0.105 0.000 1.110 48 D CA 0.206 54.139 54.000 -0.111 0.000 0.835 48 D CB 0.212 40.960 40.800 -0.087 0.000 0.965 48 D HN 0.615 nan 8.370 nan 0.000 0.505 49 G N -0.189 108.539 108.800 -0.120 0.000 2.352 49 G HA2 0.270 4.240 3.960 0.016 0.000 0.303 49 G HA3 0.270 4.240 3.960 0.016 0.000 0.303 49 G C -3.293 171.533 174.900 -0.124 0.000 1.593 49 G CA -1.192 43.841 45.100 -0.112 0.000 0.963 49 G HN -0.139 nan 8.290 nan 0.000 0.685 50 P HA 0.280 nan 4.420 nan 0.000 0.265 50 P C -0.571 176.655 177.300 -0.124 0.000 1.193 50 P CA 0.132 63.176 63.100 -0.093 0.000 0.765 50 P CB 0.608 32.267 31.700 -0.069 0.000 0.823 51 K N 1.221 121.561 120.400 -0.100 0.000 2.318 51 K HA 0.439 4.768 4.320 0.016 0.000 0.249 51 K C 0.054 176.640 176.600 -0.023 0.000 0.942 51 K CA -0.561 55.658 56.287 -0.112 0.000 0.808 51 K CB 1.588 34.050 32.500 -0.063 0.000 1.189 51 K HN 0.413 nan 8.250 nan 0.000 0.428 52 T N -1.466 113.089 114.554 0.001 0.000 2.899 52 T HA 0.245 4.604 4.350 0.016 0.000 0.295 52 T C 1.557 176.306 174.700 0.082 0.000 1.033 52 T CA -0.441 61.681 62.100 0.036 0.000 1.084 52 T CB 0.611 69.501 68.868 0.038 0.000 0.979 52 T HN 0.487 nan 8.240 nan 0.000 0.532 53 M N 1.414 121.045 119.600 0.052 0.000 2.296 53 M HA -0.011 4.479 4.480 0.016 0.000 0.265 53 M C 2.670 178.998 176.300 0.047 0.000 1.064 53 M CA 1.571 56.900 55.300 0.049 0.000 1.109 53 M CB -0.594 32.023 32.600 0.028 0.000 1.396 53 M HN 0.934 nan 8.290 nan 0.000 0.430 54 A N -0.438 122.411 122.820 0.048 0.000 1.898 54 A HA -0.216 4.113 4.320 0.016 0.000 0.216 54 A C 1.975 179.577 177.584 0.029 0.000 1.181 54 A CA 1.368 53.425 52.037 0.033 0.000 0.620 54 A CB -1.010 18.010 19.000 0.034 0.000 0.819 54 A HN 0.598 nan 8.150 nan 0.000 0.442 55 Y N 0.657 120.928 120.300 -0.047 0.000 2.145 55 Y HA -0.184 4.376 4.550 0.017 0.000 0.286 55 Y C 1.920 177.753 175.900 -0.111 0.000 1.145 55 Y CA 1.917 59.970 58.100 -0.078 0.000 1.148 55 Y CB -0.341 38.068 38.460 -0.085 0.000 0.981 55 Y HN 0.212 nan 8.280 nan 0.000 0.507 56 L N -0.047 121.142 121.223 -0.057 0.000 2.042 56 L HA -0.255 4.094 4.340 0.016 0.000 0.210 56 L C 2.834 179.622 176.870 -0.136 0.000 1.076 56 L CA 1.315 56.085 54.840 -0.116 0.000 0.749 56 L CB -1.083 41.030 42.059 0.090 0.000 0.893 56 L HN 0.378 nan 8.230 nan 0.000 0.432 57 A N 0.043 122.821 122.820 -0.070 0.000 1.902 57 A HA -0.238 4.092 4.320 0.016 0.000 0.217 57 A C 2.201 179.746 177.584 -0.065 0.000 1.181 57 A CA 1.989 54.004 52.037 -0.037 0.000 0.623 57 A CB -0.711 18.277 19.000 -0.020 0.000 0.818 57 A HN 0.514 nan 8.150 nan 0.000 0.443 58 N N -0.349 118.269 118.700 -0.137 0.000 2.106 58 N HA -0.184 4.565 4.740 0.016 0.000 0.188 58 N C 1.957 177.324 175.510 -0.238 0.000 1.029 58 N CA 1.563 54.533 53.050 -0.133 0.000 0.848 58 N CB -0.282 38.117 38.487 -0.145 0.000 1.007 58 N HN 0.288 nan 8.380 nan 0.000 0.423 59 R N -0.060 120.110 120.500 -0.549 0.000 2.105 59 R HA -0.096 4.254 4.340 0.016 0.000 0.239 59 R C 0.898 176.894 176.300 -0.507 0.000 1.135 59 R CA 1.572 57.239 56.100 -0.721 0.000 0.967 59 R CB -0.700 28.791 30.300 -1.349 0.000 0.861 59 R HN 0.361 nan 8.270 nan 0.000 0.442 60 Y N -1.288 118.925 120.300 -0.145 0.000 2.524 60 Y HA 0.245 4.804 4.550 0.014 0.000 0.266 60 Y C -0.269 175.658 175.900 0.046 0.000 1.180 60 Y CA -1.021 57.039 58.100 -0.066 0.000 1.244 60 Y CB -0.316 38.082 38.460 -0.104 0.000 1.125 60 Y HN -0.030 nan 8.280 nan 0.000 0.524 61 F N 0.655 120.590 119.950 -0.026 0.000 2.943 61 F HA -0.198 4.338 4.527 0.015 0.000 0.258 61 F C -0.332 175.465 175.800 -0.005 0.000 0.995 61 F CA -0.027 57.954 58.000 -0.032 0.000 0.896 61 F CB -1.069 37.906 39.000 -0.042 0.000 0.821 61 F HN -0.127 nan 8.300 nan 0.000 0.828 62 V N -1.048 118.808 119.914 -0.097 0.000 3.126 62 V HA 0.885 5.015 4.120 0.016 0.000 0.314 62 V C 0.480 176.493 176.094 -0.135 0.000 1.138 62 V CA -0.338 61.858 62.300 -0.174 0.000 1.034 62 V CB 1.426 33.209 31.823 -0.067 0.000 1.075 62 V HN 0.652 nan 8.190 nan 0.000 0.442 63 T N -0.586 113.890 114.554 -0.130 0.000 2.860 63 T HA 0.209 4.569 4.350 0.016 0.000 0.299 63 T C 0.840 175.514 174.700 -0.044 0.000 1.045 63 T CA -0.101 61.949 62.100 -0.084 0.000 1.071 63 T CB 0.975 69.797 68.868 -0.077 0.000 0.985 63 T HN 0.744 nan 8.240 nan 0.000 0.537 64 Q N 0.928 120.711 119.800 -0.028 0.000 2.170 64 Q HA -0.106 4.244 4.340 0.016 0.000 0.203 64 Q C 2.713 178.706 176.000 -0.011 0.000 0.976 64 Q CA 1.910 57.705 55.803 -0.013 0.000 0.858 64 Q CB -0.634 28.099 28.738 -0.008 0.000 0.907 64 Q HN 0.983 nan 8.270 nan 0.000 0.433 65 S N 0.306 115.997 115.700 -0.016 0.000 2.402 65 S HA -0.043 4.437 4.470 0.016 0.000 0.229 65 S C 2.131 176.725 174.600 -0.011 0.000 1.021 65 S CA 0.941 59.134 58.200 -0.012 0.000 0.974 65 S CB -0.189 63.002 63.200 -0.014 0.000 0.800 65 S HN 0.337 nan 8.310 nan 0.000 0.484 66 A N 2.240 125.049 122.820 -0.019 0.000 1.902 66 A HA 0.080 4.409 4.320 0.016 0.000 0.217 66 A C 2.240 179.821 177.584 -0.006 0.000 1.181 66 A CA 1.446 53.472 52.037 -0.017 0.000 0.623 66 A CB -0.688 18.292 19.000 -0.034 0.000 0.818 66 A HN 0.510 nan 8.150 nan 0.000 0.443 67 I N 0.171 120.741 120.570 -0.001 0.000 2.252 67 I HA -0.160 4.020 4.170 0.016 0.000 0.245 67 I C 2.515 178.640 176.117 0.013 0.000 1.102 67 I CA 1.903 63.212 61.300 0.014 0.000 1.385 67 I CB -1.895 36.118 38.000 0.021 0.000 1.064 67 I HN 0.247 nan 8.210 nan 0.000 0.414 68 T N 1.430 115.988 114.554 0.008 0.000 2.684 68 T HA -0.166 4.194 4.350 0.016 0.000 0.267 68 T C 2.044 176.749 174.700 0.008 0.000 1.036 68 T CA 1.730 63.834 62.100 0.008 0.000 1.148 68 T CB -0.307 68.563 68.868 0.004 0.000 0.863 68 T HN 0.454 nan 8.240 nan 0.000 0.436 69 A N 0.815 123.639 122.820 0.006 0.000 1.902 69 A HA -0.090 4.239 4.320 0.016 0.000 0.217 69 A C 2.578 180.170 177.584 0.012 0.000 1.181 69 A CA 2.139 54.181 52.037 0.008 0.000 0.623 69 A CB -1.076 17.927 19.000 0.005 0.000 0.818 69 A HN 0.452 nan 8.150 nan 0.000 0.443 70 S N -0.714 114.994 115.700 0.013 0.000 2.356 70 S HA -0.122 4.358 4.470 0.016 0.000 0.223 70 S C 1.915 176.527 174.600 0.021 0.000 1.032 70 S CA 1.627 59.837 58.200 0.018 0.000 1.005 70 S CB -0.467 62.742 63.200 0.015 0.000 0.867 70 S HN 0.292 nan 8.310 nan 0.000 0.449 71 V N 2.117 122.042 119.914 0.020 0.000 2.358 71 V HA -0.124 4.006 4.120 0.016 0.000 0.246 71 V C 2.251 178.355 176.094 0.017 0.000 1.047 71 V CA 2.064 64.376 62.300 0.019 0.000 1.035 71 V CB -0.776 31.058 31.823 0.018 0.000 0.658 71 V HN 0.442 nan 8.190 nan 0.000 0.452 72 D N -0.076 120.332 120.400 0.015 0.000 2.144 72 D HA -0.183 4.466 4.640 0.016 0.000 0.199 72 D C 2.162 178.472 176.300 0.016 0.000 0.984 72 D CA 1.443 55.451 54.000 0.013 0.000 0.834 72 D CB -0.169 40.638 40.800 0.011 0.000 0.955 72 D HN 0.454 nan 8.370 nan 0.000 0.465 73 K N 0.497 120.908 120.400 0.019 0.000 2.025 73 K HA -0.066 4.264 4.320 0.016 0.000 0.207 73 K C 2.231 178.847 176.600 0.027 0.000 1.049 73 K CA 0.678 56.979 56.287 0.023 0.000 0.933 73 K CB -0.149 32.366 32.500 0.026 0.000 0.714 73 K HN 0.089 nan 8.250 nan 0.000 0.438 74 L N 0.925 122.165 121.223 0.029 0.000 2.131 74 L HA -0.143 4.207 4.340 0.016 0.000 0.210 74 L C 2.661 179.546 176.870 0.026 0.000 1.092 74 L CA 1.349 56.208 54.840 0.033 0.000 0.759 74 L CB -0.400 41.678 42.059 0.032 0.000 0.903 74 L HN 0.416 nan 8.230 nan 0.000 0.435 75 E N 0.467 120.679 120.200 0.020 0.000 2.072 75 E HA -0.287 4.072 4.350 0.016 0.000 0.191 75 E C 2.042 178.652 176.600 0.017 0.000 0.985 75 E CA 1.319 57.729 56.400 0.016 0.000 0.801 75 E CB 0.149 29.856 29.700 0.013 0.000 0.750 75 E HN 0.334 nan 8.360 nan 0.000 0.452 76 E N 0.424 120.635 120.200 0.017 0.000 2.150 76 E HA -0.140 4.220 4.350 0.016 0.000 0.193 76 E C 1.817 178.428 176.600 0.019 0.000 0.985 76 E CA 1.327 57.737 56.400 0.016 0.000 0.814 76 E CB -0.121 29.588 29.700 0.016 0.000 0.752 76 E HN 0.331 nan 8.360 nan 0.000 0.466 77 M N -1.055 118.559 119.600 0.024 0.000 2.619 77 M HA 0.135 4.624 4.480 0.016 0.000 0.251 77 M C 1.149 177.466 176.300 0.028 0.000 1.106 77 M CA 0.860 56.177 55.300 0.028 0.000 1.086 77 M CB 0.275 32.896 32.600 0.036 0.000 1.465 77 M HN 0.326 nan 8.290 nan 0.000 0.506 78 G N 0.794 109.609 108.800 0.024 0.000 2.160 78 G HA2 -0.241 3.729 3.960 0.016 0.000 0.244 78 G HA3 -0.241 3.729 3.960 0.016 0.000 0.244 78 G C 0.503 175.419 174.900 0.027 0.000 1.022 78 G CA 0.013 45.127 45.100 0.023 0.000 0.741 78 G HN 0.485 nan 8.290 nan 0.000 0.508 79 L N -1.008 120.234 121.223 0.032 0.000 2.463 79 L HA 0.389 4.739 4.340 0.016 0.000 0.219 79 L C 1.291 178.175 176.870 0.024 0.000 1.088 79 L CA 0.939 55.801 54.840 0.038 0.000 0.849 79 L CB 0.153 42.245 42.059 0.054 0.000 1.012 79 L HN 0.506 nan 8.230 nan 0.000 0.468 80 V N -2.432 117.492 119.914 0.016 0.000 3.159 80 V HA 0.810 4.940 4.120 0.016 0.000 0.308 80 V C -0.704 175.393 176.094 0.005 0.000 1.190 80 V CA -0.871 61.432 62.300 0.005 0.000 1.037 80 V CB 2.123 33.947 31.823 0.002 0.000 1.060 80 V HN -0.144 nan 8.190 nan 0.000 0.437 81 V N -0.581 119.333 119.914 -0.000 0.000 3.049 81 V HA 0.702 4.831 4.120 0.016 0.000 0.309 81 V C -0.532 175.560 176.094 -0.003 0.000 1.148 81 V CA -1.064 61.236 62.300 0.000 0.000 0.990 81 V CB 2.089 33.912 31.823 -0.001 0.000 1.039 81 V HN 1.038 nan 8.190 nan 0.000 0.430 82 R N 1.937 122.437 120.500 -0.001 0.000 2.196 82 R HA 0.603 4.953 4.340 0.016 0.000 0.340 82 R C -0.332 175.965 176.300 -0.005 0.000 1.043 82 R CA -0.348 55.750 56.100 -0.002 0.000 0.883 82 R CB 1.523 31.824 30.300 0.000 0.000 1.078 82 R HN 0.918 nan 8.270 nan 0.000 0.462 83 V N 1.245 121.154 119.914 -0.008 0.000 2.481 83 V HA 0.541 4.670 4.120 0.016 0.000 0.286 83 V C 0.027 176.115 176.094 -0.010 0.000 1.042 83 V CA -0.904 61.390 62.300 -0.010 0.000 0.928 83 V CB 1.454 33.268 31.823 -0.015 0.000 0.986 83 V HN 0.670 nan 8.190 nan 0.000 0.462 84 R N 2.413 122.908 120.500 -0.008 0.000 2.711 84 R HA 0.467 4.817 4.340 0.016 0.000 0.284 84 R C -0.816 175.479 176.300 -0.009 0.000 0.968 84 R CA -0.729 55.366 56.100 -0.008 0.000 0.924 84 R CB 1.840 32.137 30.300 -0.005 0.000 1.162 84 R HN 0.959 nan 8.270 nan 0.000 0.465 85 D N 1.247 121.642 120.400 -0.009 0.000 2.443 85 D HA -0.062 4.588 4.640 0.016 0.000 0.239 85 D C 1.428 177.723 176.300 -0.008 0.000 1.136 85 D CA -0.164 53.830 54.000 -0.010 0.000 0.879 85 D CB 0.956 41.750 40.800 -0.010 0.000 1.195 85 D HN 0.457 nan 8.370 nan 0.000 0.443 86 R N 3.684 124.179 120.500 -0.008 0.000 2.152 86 R HA -0.190 4.160 4.340 0.016 0.000 0.232 86 R C 1.031 177.328 176.300 -0.006 0.000 1.117 86 R CA 1.926 58.022 56.100 -0.007 0.000 0.981 86 R CB -0.801 29.495 30.300 -0.007 0.000 0.870 86 R HN 0.815 nan 8.270 nan 0.000 0.451 87 E N -0.606 119.590 120.200 -0.006 0.000 2.372 87 E HA 0.067 4.427 4.350 0.016 0.000 0.201 87 E C -0.358 176.240 176.600 -0.005 0.000 0.938 87 E CA -0.184 56.213 56.400 -0.005 0.000 0.944 87 E CB 0.214 29.910 29.700 -0.005 0.000 0.937 87 E HN 0.067 nan 8.360 nan 0.000 0.495 88 D N 1.460 121.857 120.400 -0.005 0.000 2.404 88 D HA 0.086 4.735 4.640 0.016 0.000 0.267 88 D C 0.879 177.176 176.300 -0.005 0.000 1.194 88 D CA -0.525 53.472 54.000 -0.005 0.000 0.910 88 D CB 0.731 41.528 40.800 -0.005 0.000 1.090 88 D HN 0.232 nan 8.370 nan 0.000 0.511 89 R N 2.079 122.577 120.500 -0.004 0.000 2.249 89 R HA -0.081 4.269 4.340 0.016 0.000 0.230 89 R C 1.171 177.469 176.300 -0.003 0.000 1.121 89 R CA 0.797 56.895 56.100 -0.004 0.000 0.997 89 R CB -0.067 30.231 30.300 -0.003 0.000 0.867 89 R HN 0.156 nan 8.270 nan 0.000 0.465 90 R N 1.116 121.614 120.500 -0.003 0.000 2.148 90 R HA 0.020 4.370 4.340 0.016 0.000 0.227 90 R C 0.281 176.579 176.300 -0.003 0.000 1.103 90 R CA 0.894 56.992 56.100 -0.002 0.000 0.983 90 R CB -0.055 30.244 30.300 -0.002 0.000 0.874 90 R HN 0.223 nan 8.270 nan 0.000 0.451 91 K N 1.674 122.071 120.400 -0.004 0.000 2.338 91 K HA 0.196 4.526 4.320 0.016 0.000 0.290 91 K C -0.390 176.206 176.600 -0.006 0.000 1.069 91 K CA 0.256 56.540 56.287 -0.006 0.000 0.941 91 K CB 0.714 33.209 32.500 -0.008 0.000 1.023 91 K HN 0.028 nan 8.250 nan 0.000 0.477 92 I N 4.408 124.975 120.570 -0.005 0.000 2.493 92 I HA 0.385 4.565 4.170 0.016 0.000 0.298 92 I C -0.376 175.737 176.117 -0.007 0.000 0.998 92 I CA -0.933 60.364 61.300 -0.005 0.000 1.137 92 I CB 1.312 39.312 38.000 -0.001 0.000 1.310 92 I HN 0.332 nan 8.210 nan 0.000 0.445 93 L N 5.814 127.029 121.223 -0.012 0.000 2.401 93 L HA 0.526 4.876 4.340 0.016 0.000 0.266 93 L C -0.906 175.955 176.870 -0.016 0.000 0.991 93 L CA -0.947 53.881 54.840 -0.019 0.000 0.818 93 L CB 2.467 44.507 42.059 -0.032 0.000 1.321 93 L HN 0.347 nan 8.230 nan 0.000 0.413 94 I N 2.315 122.877 120.570 -0.015 0.000 2.304 94 I HA 0.292 4.472 4.170 0.016 0.000 0.291 94 I C 0.093 176.193 176.117 -0.028 0.000 1.018 94 I CA -0.029 61.264 61.300 -0.012 0.000 1.260 94 I CB 1.078 39.080 38.000 0.002 0.000 1.390 94 I HN 0.671 nan 8.210 nan 0.000 0.475 95 E N 6.405 126.590 120.200 -0.026 0.000 2.183 95 E HA 0.433 4.793 4.350 0.016 0.000 0.271 95 E C -0.901 175.680 176.600 -0.031 0.000 0.919 95 E CA -0.779 55.600 56.400 -0.035 0.000 0.781 95 E CB 2.438 32.121 29.700 -0.029 0.000 1.140 95 E HN 0.559 nan 8.360 nan 0.000 0.402 96 I N 3.499 124.042 120.570 -0.044 0.000 2.638 96 I HA 0.103 4.283 4.170 0.016 0.000 0.286 96 I C 0.396 176.504 176.117 -0.015 0.000 1.088 96 I CA 0.078 61.356 61.300 -0.036 0.000 1.397 96 I CB 0.947 38.905 38.000 -0.070 0.000 1.414 96 I HN 0.668 nan 8.210 nan 0.000 0.566 97 T N 1.759 116.315 114.554 0.002 0.000 2.923 97 T HA 0.221 4.580 4.350 0.016 0.000 0.281 97 T C 0.878 175.592 174.700 0.023 0.000 0.995 97 T CA -0.551 61.556 62.100 0.011 0.000 0.985 97 T CB 1.491 70.369 68.868 0.016 0.000 1.114 97 T HN 0.760 nan 8.240 nan 0.000 0.548 98 E N 0.216 120.431 120.200 0.024 0.000 2.058 98 E HA -0.252 4.107 4.350 0.016 0.000 0.194 98 E C 1.870 178.498 176.600 0.046 0.000 0.997 98 E CA 1.405 57.825 56.400 0.033 0.000 0.801 98 E CB -0.094 29.622 29.700 0.026 0.000 0.746 98 E HN 0.610 nan 8.360 nan 0.000 0.450 99 K N 0.101 120.526 120.400 0.042 0.000 2.097 99 K HA -0.065 4.265 4.320 0.016 0.000 0.205 99 K C 1.891 178.533 176.600 0.070 0.000 1.050 99 K CA 1.522 57.839 56.287 0.050 0.000 0.938 99 K CB -0.763 31.761 32.500 0.040 0.000 0.718 99 K HN 0.234 nan 8.250 nan 0.000 0.442 100 G N 0.635 109.475 108.800 0.066 0.000 2.418 100 G HA2 -0.207 3.763 3.960 0.016 0.000 0.217 100 G HA3 -0.207 3.763 3.960 0.016 0.000 0.217 100 G C 1.500 176.483 174.900 0.139 0.000 1.158 100 G CA 0.909 46.060 45.100 0.086 0.000 0.771 100 G HN 0.292 nan 8.290 nan 0.000 0.545 101 L N -0.003 121.293 121.223 0.120 0.000 2.083 101 L HA -0.058 4.292 4.340 0.016 0.000 0.209 101 L C 2.898 179.896 176.870 0.212 0.000 1.083 101 L CA 1.181 56.133 54.840 0.187 0.000 0.752 101 L CB -0.339 41.792 42.059 0.120 0.000 0.899 101 L HN 0.299 nan 8.230 nan 0.000 0.433 102 E N -0.671 119.609 120.200 0.134 0.000 2.072 102 E HA -0.174 4.185 4.350 0.016 0.000 0.191 102 E C 2.084 178.749 176.600 0.107 0.000 0.985 102 E CA 1.729 58.190 56.400 0.100 0.000 0.801 102 E CB -0.021 29.720 29.700 0.068 0.000 0.750 102 E HN 0.455 nan 8.360 nan 0.000 0.452 103 T N 0.929 115.564 114.554 0.135 0.000 2.812 103 T HA -0.132 4.227 4.350 0.016 0.000 0.264 103 T C 1.490 176.317 174.700 0.213 0.000 1.042 103 T CA 0.862 63.048 62.100 0.143 0.000 1.140 103 T CB -0.335 68.619 68.868 0.142 0.000 0.870 103 T HN 0.177 nan 8.240 nan 0.000 0.445 104 F N 2.701 122.733 119.950 0.136 0.000 2.126 104 F HA -0.116 4.416 4.527 0.007 0.000 0.299 104 F C 1.818 177.751 175.800 0.221 0.000 1.096 104 F CA 1.213 59.334 58.000 0.202 0.000 1.255 104 F CB -0.861 38.188 39.000 0.082 0.000 0.997 104 F HN 0.148 nan 8.300 nan 0.000 0.479 105 N N 0.123 118.758 118.700 -0.107 0.000 2.104 105 N HA -0.193 4.557 4.740 0.016 0.000 0.190 105 N C 1.740 177.162 175.510 -0.147 0.000 1.024 105 N CA 1.400 54.321 53.050 -0.215 0.000 0.853 105 N CB -0.151 38.318 38.487 -0.030 0.000 1.008 105 N HN 0.338 nan 8.380 nan 0.000 0.424 106 K N 0.202 120.571 120.400 -0.052 0.000 2.097 106 K HA -0.059 4.271 4.320 0.016 0.000 0.205 106 K C 2.206 178.756 176.600 -0.084 0.000 1.050 106 K CA 1.106 57.366 56.287 -0.045 0.000 0.938 106 K CB -0.192 32.303 32.500 -0.007 0.000 0.718 106 K HN 0.222 nan 8.250 nan 0.000 0.442 107 G N 1.705 110.463 108.800 -0.070 0.000 2.422 107 G HA2 -0.205 3.764 3.960 0.016 0.000 0.218 107 G HA3 -0.205 3.764 3.960 0.016 0.000 0.218 107 G C 1.446 176.169 174.900 -0.295 0.000 1.146 107 G CA 0.350 45.319 45.100 -0.219 0.000 0.769 107 G HN 0.064 nan 8.290 nan 0.000 0.547 108 I N 1.052 121.510 120.570 -0.186 0.000 2.226 108 I HA -0.074 4.106 4.170 0.016 0.000 0.245 108 I C 2.596 178.683 176.117 -0.050 0.000 1.100 108 I CA 1.052 62.277 61.300 -0.126 0.000 1.374 108 I CB -0.652 37.165 38.000 -0.304 0.000 1.057 108 I HN 0.179 nan 8.210 nan 0.000 0.413 109 E N 0.575 120.727 120.200 -0.082 0.000 2.110 109 E HA -0.141 4.219 4.350 0.016 0.000 0.193 109 E C 2.339 178.909 176.600 -0.050 0.000 0.988 109 E CA 0.963 57.334 56.400 -0.049 0.000 0.804 109 E CB -0.184 29.485 29.700 -0.051 0.000 0.745 109 E HN 0.498 nan 8.360 nan 0.000 0.458 110 I N -0.058 120.460 120.570 -0.087 0.000 2.252 110 I HA -0.281 3.899 4.170 0.016 0.000 0.245 110 I C 2.379 178.437 176.117 -0.098 0.000 1.102 110 I CA 0.988 62.223 61.300 -0.109 0.000 1.385 110 I CB -0.270 37.635 38.000 -0.158 0.000 1.064 110 I HN 0.063 nan 8.210 nan 0.000 0.414 111 Y N 1.689 121.858 120.300 -0.219 0.000 2.200 111 Y HA -0.287 4.273 4.550 0.017 0.000 0.290 111 Y C 2.649 178.498 175.900 -0.085 0.000 1.137 111 Y CA 1.831 59.832 58.100 -0.165 0.000 1.163 111 Y CB -0.092 38.294 38.460 -0.123 0.000 0.988 111 Y HN -0.035 nan 8.280 nan 0.000 0.518 112 K N 0.501 120.970 120.400 0.114 0.000 2.032 112 K HA -0.274 4.056 4.320 0.016 0.000 0.209 112 K C 2.327 178.910 176.600 -0.028 0.000 1.048 112 K CA 1.966 58.289 56.287 0.060 0.000 0.927 112 K CB -0.241 32.289 32.500 0.050 0.000 0.712 112 K HN 0.215 nan 8.250 nan 0.000 0.441 113 K N 0.397 120.767 120.400 -0.050 0.000 2.057 113 K HA -0.179 4.151 4.320 0.016 0.000 0.207 113 K C 2.175 178.714 176.600 -0.101 0.000 1.049 113 K CA 1.324 57.571 56.287 -0.067 0.000 0.931 113 K CB -0.147 32.313 32.500 -0.066 0.000 0.714 113 K HN 0.112 nan 8.250 nan 0.000 0.440 114 L N 0.933 122.064 121.223 -0.154 0.000 2.056 114 L HA -0.061 4.289 4.340 0.016 0.000 0.207 114 L C 2.190 178.938 176.870 -0.204 0.000 1.078 114 L CA 2.031 56.753 54.840 -0.197 0.000 0.749 114 L CB -0.768 41.123 42.059 -0.280 0.000 0.901 114 L HN 0.217 nan 8.230 nan 0.000 0.433 115 A N -0.452 122.223 122.820 -0.242 0.000 1.908 115 A HA -0.270 4.059 4.320 0.016 0.000 0.218 115 A C 2.115 179.644 177.584 -0.093 0.000 1.181 115 A CA 2.187 54.114 52.037 -0.184 0.000 0.627 115 A CB -1.029 17.887 19.000 -0.141 0.000 0.818 115 A HN 0.707 nan 8.150 nan 0.000 0.445 116 N N -0.688 117.971 118.700 -0.069 0.000 2.166 116 N HA -0.162 4.588 4.740 0.016 0.000 0.186 116 N C 1.756 177.237 175.510 -0.048 0.000 1.019 116 N CA 1.311 54.335 53.050 -0.043 0.000 0.856 116 N CB -0.165 38.303 38.487 -0.032 0.000 0.993 116 N HN 0.641 nan 8.380 nan 0.000 0.426 117 E N 0.501 120.662 120.200 -0.065 0.000 2.028 117 E HA -0.154 4.205 4.350 0.016 0.000 0.191 117 E C 2.300 178.865 176.600 -0.058 0.000 0.988 117 E CA 1.480 57.844 56.400 -0.061 0.000 0.799 117 E CB -0.047 29.609 29.700 -0.073 0.000 0.755 117 E HN 0.311 nan 8.360 nan 0.000 0.447 118 V N -0.034 119.836 119.914 -0.074 0.000 2.626 118 V HA -0.109 4.020 4.120 0.016 0.000 0.252 118 V C 2.062 178.130 176.094 -0.043 0.000 1.067 118 V CA 1.873 64.135 62.300 -0.064 0.000 1.081 118 V CB -0.860 30.912 31.823 -0.084 0.000 0.686 118 V HN 0.299 nan 8.190 nan 0.000 0.468 119 T N -3.090 111.441 114.554 -0.039 0.000 3.163 119 T HA 0.324 4.683 4.350 0.016 0.000 0.252 119 T C 1.756 176.445 174.700 -0.017 0.000 1.056 119 T CA 0.477 62.565 62.100 -0.021 0.000 0.947 119 T CB 0.130 68.991 68.868 -0.012 0.000 1.016 119 T HN 0.578 nan 8.240 nan 0.000 0.554 120 G N 1.919 110.705 108.800 -0.023 0.000 2.485 120 G HA2 -0.180 3.789 3.960 0.016 0.000 0.221 120 G HA3 -0.180 3.789 3.960 0.016 0.000 0.221 120 G C 1.176 176.068 174.900 -0.013 0.000 1.115 120 G CA 0.765 45.854 45.100 -0.019 0.000 0.751 120 G HN 0.523 nan 8.290 nan 0.000 0.567 121 D N -0.106 120.287 120.400 -0.012 0.000 2.340 121 D HA 0.092 4.742 4.640 0.016 0.000 0.220 121 D C 0.766 177.064 176.300 -0.004 0.000 1.039 121 D CA 0.203 54.198 54.000 -0.008 0.000 0.866 121 D CB 0.455 41.250 40.800 -0.008 0.000 0.913 121 D HN 0.264 nan 8.370 nan 0.000 0.523 122 L N 1.365 122.586 121.223 -0.003 0.000 2.307 122 L HA 0.208 4.558 4.340 0.016 0.000 0.284 122 L C 0.934 177.805 176.870 0.002 0.000 1.023 122 L CA -0.694 54.147 54.840 0.001 0.000 0.810 122 L CB 1.776 43.837 42.059 0.003 0.000 1.231 122 L HN -0.138 nan 8.230 nan 0.000 0.423 123 S N 0.721 116.423 115.700 0.003 0.000 2.596 123 S HA 0.054 4.533 4.470 0.016 0.000 0.260 123 S C 0.891 175.495 174.600 0.007 0.000 1.336 123 S CA -0.400 57.803 58.200 0.004 0.000 0.993 123 S CB 1.423 64.625 63.200 0.004 0.000 0.923 123 S HN 0.669 nan 8.310 nan 0.000 0.567 124 E N 0.754 120.959 120.200 0.007 0.000 2.085 124 E HA -0.141 4.219 4.350 0.016 0.000 0.194 124 E C 1.388 177.995 176.600 0.012 0.000 0.994 124 E CA 1.878 58.284 56.400 0.010 0.000 0.801 124 E CB -0.370 29.336 29.700 0.010 0.000 0.743 124 E HN 0.710 nan 8.360 nan 0.000 0.453 125 D N 0.042 120.448 120.400 0.010 0.000 2.144 125 D HA -0.136 4.514 4.640 0.016 0.000 0.200 125 D C 1.703 178.010 176.300 0.012 0.000 0.978 125 D CA 0.879 54.885 54.000 0.011 0.000 0.833 125 D CB -0.141 40.664 40.800 0.009 0.000 0.961 125 D HN 0.376 nan 8.370 nan 0.000 0.470 126 E N 0.348 120.554 120.200 0.010 0.000 2.072 126 E HA -0.102 4.258 4.350 0.016 0.000 0.191 126 E C 2.329 178.937 176.600 0.014 0.000 0.985 126 E CA 0.450 56.856 56.400 0.011 0.000 0.801 126 E CB 0.153 29.859 29.700 0.009 0.000 0.750 126 E HN 0.052 nan 8.360 nan 0.000 0.452 127 V N 1.837 121.760 119.914 0.015 0.000 2.255 127 V HA -0.281 3.849 4.120 0.016 0.000 0.247 127 V C 2.283 178.391 176.094 0.023 0.000 1.051 127 V CA 1.340 63.652 62.300 0.020 0.000 1.018 127 V CB -0.384 31.451 31.823 0.020 0.000 0.641 127 V HN 0.301 nan 8.190 nan 0.000 0.445 128 I N -0.582 120.001 120.570 0.021 0.000 2.208 128 I HA -0.223 3.957 4.170 0.016 0.000 0.245 128 I C 2.414 178.544 176.117 0.021 0.000 1.097 128 I CA 1.652 62.966 61.300 0.022 0.000 1.363 128 I CB -1.162 36.849 38.000 0.019 0.000 1.051 128 I HN 0.321 nan 8.210 nan 0.000 0.413 129 L N 0.567 121.800 121.223 0.018 0.000 2.012 129 L HA -0.174 4.176 4.340 0.016 0.000 0.210 129 L C 2.537 179.418 176.870 0.019 0.000 1.073 129 L CA 1.715 56.564 54.840 0.016 0.000 0.748 129 L CB -0.678 41.389 42.059 0.014 0.000 0.891 129 L HN -0.024 nan 8.230 nan 0.000 0.431 130 V N -0.694 119.233 119.914 0.021 0.000 2.261 130 V HA -0.273 3.856 4.120 0.016 0.000 0.246 130 V C 2.468 178.580 176.094 0.029 0.000 1.047 130 V CA 1.671 63.985 62.300 0.024 0.000 1.015 130 V CB -0.772 31.066 31.823 0.025 0.000 0.642 130 V HN 0.502 nan 8.190 nan 0.000 0.446 131 L N 0.761 122.003 121.223 0.033 0.000 1.990 131 L HA -0.229 4.121 4.340 0.016 0.000 0.213 131 L C 2.139 179.029 176.870 0.033 0.000 1.072 131 L CA 2.242 57.105 54.840 0.038 0.000 0.755 131 L CB -1.106 40.978 42.059 0.042 0.000 0.889 131 L HN 0.342 nan 8.230 nan 0.000 0.432 132 D N -0.413 120.004 120.400 0.027 0.000 2.144 132 D HA -0.182 4.468 4.640 0.016 0.000 0.199 132 D C 2.142 178.455 176.300 0.021 0.000 0.984 132 D CA 1.397 55.411 54.000 0.023 0.000 0.834 132 D CB -0.058 40.754 40.800 0.019 0.000 0.955 132 D HN 0.480 nan 8.370 nan 0.000 0.465 133 K N 0.449 120.861 120.400 0.020 0.000 2.076 133 K HA 0.012 4.342 4.320 0.016 0.000 0.204 133 K C 2.378 178.990 176.600 0.019 0.000 1.051 133 K CA 0.664 56.962 56.287 0.018 0.000 0.949 133 K CB -0.097 32.413 32.500 0.016 0.000 0.726 133 K HN 0.286 nan 8.250 nan 0.000 0.443 134 I N -1.380 119.205 120.570 0.025 0.000 2.676 134 I HA -0.089 4.090 4.170 0.016 0.000 0.259 134 I C 1.660 177.793 176.117 0.027 0.000 1.194 134 I CA 0.991 62.307 61.300 0.027 0.000 1.473 134 I CB -0.146 37.875 38.000 0.036 0.000 1.096 134 I HN -0.139 nan 8.210 nan 0.000 0.443 135 S N 1.546 117.262 115.700 0.028 0.000 2.419 135 S HA -0.094 4.386 4.470 0.016 0.000 0.233 135 S C 1.910 176.521 174.600 0.017 0.000 1.016 135 S CA 1.288 59.503 58.200 0.026 0.000 0.974 135 S CB -0.215 63.001 63.200 0.027 0.000 0.786 135 S HN 0.541 nan 8.310 nan 0.000 0.492 136 K N 0.900 121.308 120.400 0.014 0.000 2.062 136 K HA 0.088 4.417 4.320 0.016 0.000 0.205 136 K C 1.943 178.547 176.600 0.005 0.000 1.051 136 K CA 0.964 57.256 56.287 0.009 0.000 0.941 136 K CB -0.298 32.207 32.500 0.008 0.000 0.719 136 K HN 0.325 nan 8.250 nan 0.000 0.440 137 I N 1.181 121.756 120.570 0.007 0.000 2.208 137 I HA -0.292 3.888 4.170 0.016 0.000 0.245 137 I C 2.383 178.499 176.117 -0.001 0.000 1.097 137 I CA 0.780 62.082 61.300 0.003 0.000 1.363 137 I CB -0.247 37.757 38.000 0.008 0.000 1.051 137 I HN 0.116 nan 8.210 nan 0.000 0.413 138 L N 1.288 122.513 121.223 0.004 0.000 2.017 138 L HA -0.240 4.110 4.340 0.016 0.000 0.208 138 L C 2.482 179.347 176.870 -0.008 0.000 1.073 138 L CA 1.955 56.795 54.840 -0.000 0.000 0.745 138 L CB -0.751 41.316 42.059 0.013 0.000 0.894 138 L HN 0.110 nan 8.230 nan 0.000 0.432 139 K N -1.151 119.247 120.400 -0.003 0.000 2.032 139 K HA -0.208 4.122 4.320 0.016 0.000 0.209 139 K C 2.227 178.819 176.600 -0.014 0.000 1.048 139 K CA 1.296 57.579 56.287 -0.007 0.000 0.927 139 K CB -0.041 32.458 32.500 -0.002 0.000 0.712 139 K HN 0.199 nan 8.250 nan 0.000 0.441 140 R N 0.626 121.118 120.500 -0.013 0.000 2.066 140 R HA -0.109 4.241 4.340 0.016 0.000 0.232 140 R C 2.326 178.610 176.300 -0.026 0.000 1.131 140 R CA 1.039 57.129 56.100 -0.017 0.000 0.955 140 R CB -0.990 29.303 30.300 -0.013 0.000 0.851 140 R HN 0.327 nan 8.270 nan 0.000 0.432 141 I N 2.002 122.554 120.570 -0.030 0.000 2.493 141 I HA -0.165 4.014 4.170 0.016 0.000 0.254 141 I C 1.614 177.696 176.117 -0.058 0.000 1.160 141 I CA 1.456 62.729 61.300 -0.045 0.000 1.445 141 I CB -0.176 37.794 38.000 -0.049 0.000 1.086 141 I HN 0.164 nan 8.210 nan 0.000 0.433 142 E N 0.010 120.180 120.200 -0.050 0.000 2.216 142 E HA -0.177 4.183 4.350 0.016 0.000 0.192 142 E C 1.896 178.466 176.600 -0.050 0.000 0.988 142 E CA 0.991 57.356 56.400 -0.058 0.000 0.834 142 E CB -0.079 29.593 29.700 -0.047 0.000 0.772 142 E HN 0.636 nan 8.360 nan 0.000 0.479 143 E N 0.683 120.860 120.200 -0.038 0.000 2.107 143 E HA -0.103 4.257 4.350 0.016 0.000 0.191 143 E C 2.101 178.679 176.600 -0.037 0.000 0.982 143 E CA 0.637 57.018 56.400 -0.032 0.000 0.809 143 E CB 0.065 29.751 29.700 -0.024 0.000 0.756 143 E HN 0.252 nan 8.360 nan 0.000 0.459 144 I N 1.124 121.670 120.570 -0.041 0.000 2.277 144 I HA -0.214 3.966 4.170 0.016 0.000 0.243 144 I C 2.610 178.693 176.117 -0.056 0.000 1.094 144 I CA 1.110 62.384 61.300 -0.043 0.000 1.393 144 I CB -0.255 37.720 38.000 -0.041 0.000 1.078 144 I HN 0.101 nan 8.210 nan 0.000 0.417 145 S N -0.569 115.086 115.700 -0.076 0.000 2.447 145 S HA -0.058 4.422 4.470 0.016 0.000 0.233 145 S C 0.913 175.456 174.600 -0.095 0.000 1.006 145 S CA 0.581 58.719 58.200 -0.103 0.000 0.957 145 S CB -0.116 62.995 63.200 -0.149 0.000 0.773 145 S HN 0.465 nan 8.310 nan 0.000 0.507 146 Q N 0.000 119.755 119.800 -0.075 0.000 2.315 146 Q HA 0.000 4.350 4.340 0.016 0.000 0.214 146 Q CA 0.000 55.766 55.803 -0.061 0.000 1.022 146 Q CB 0.000 28.696 28.738 -0.069 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481