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 1xnq_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 4.202 125.414 121.223 -0.017 0.000 2.313 2 L HA 0.274 4.614 4.340 -0.000 0.000 0.282 2 L C 1.546 178.404 176.870 -0.020 0.000 1.092 2 L CA -0.068 54.759 54.840 -0.022 0.000 0.831 2 L CB 1.249 43.288 42.059 -0.032 0.000 1.159 2 L HN 0.945 nan 8.230 nan 0.000 0.442 3 T N -1.611 112.932 114.554 -0.019 0.000 2.867 3 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 3 T C 0.482 175.172 174.700 -0.016 0.000 1.057 3 T CA 0.887 62.978 62.100 -0.015 0.000 1.136 3 T CB -0.074 68.785 68.868 -0.014 0.000 0.874 3 T HN 0.569 nan 8.240 nan 0.000 0.466 4 D N 1.002 121.387 120.400 -0.025 0.000 2.328 4 D HA 0.376 5.016 4.640 -0.000 0.000 0.243 4 D C -2.343 173.927 176.300 -0.050 0.000 1.324 4 D CA -2.098 51.884 54.000 -0.029 0.000 0.966 4 D CB 1.629 42.410 40.800 -0.032 0.000 1.324 4 D HN -0.151 nan 8.370 nan 0.000 0.549 5 P HA -0.172 nan 4.420 nan 0.000 0.216 5 P C 1.547 178.773 177.300 -0.123 0.000 1.154 5 P CA 0.661 63.713 63.100 -0.079 0.000 0.865 5 P CB 0.232 31.892 31.700 -0.067 0.000 0.789 6 I N -0.680 119.804 120.570 -0.144 0.000 2.226 6 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 6 I C 2.190 178.204 176.117 -0.172 0.000 1.100 6 I CA 1.567 62.737 61.300 -0.217 0.000 1.374 6 I CB -1.915 35.927 38.000 -0.263 0.000 1.057 6 I HN -0.085 nan 8.210 nan 0.000 0.413 7 A N 0.352 123.097 122.820 -0.125 0.000 1.968 7 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 7 A C 2.092 179.608 177.584 -0.113 0.000 1.169 7 A CA 1.787 53.754 52.037 -0.115 0.000 0.638 7 A CB -0.681 18.266 19.000 -0.088 0.000 0.812 7 A HN 0.433 nan 8.150 nan 0.000 0.446 8 D N -0.615 119.724 120.400 -0.102 0.000 2.097 8 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 8 D C 1.934 178.171 176.300 -0.104 0.000 0.989 8 D CA 1.809 55.755 54.000 -0.090 0.000 0.827 8 D CB -0.234 40.520 40.800 -0.076 0.000 0.966 8 D HN 0.415 nan 8.370 nan 0.000 0.456 9 M N -0.352 119.170 119.600 -0.130 0.000 2.086 9 M HA -0.125 4.355 4.480 -0.000 0.000 0.261 9 M C 1.997 178.208 176.300 -0.149 0.000 1.067 9 M CA 1.237 56.452 55.300 -0.142 0.000 1.116 9 M CB -0.091 32.401 32.600 -0.181 0.000 1.348 9 M HN 0.133 nan 8.290 nan 0.000 0.407 10 L N -0.557 120.566 121.223 -0.166 0.000 1.989 10 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 10 L C 2.406 179.178 176.870 -0.163 0.000 1.071 10 L CA 1.964 56.697 54.840 -0.179 0.000 0.749 10 L CB -1.306 40.638 42.059 -0.191 0.000 0.890 10 L HN 0.352 nan 8.230 nan 0.000 0.431 11 T N -0.903 113.566 114.554 -0.141 0.000 2.652 11 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 11 T C 2.007 176.642 174.700 -0.108 0.000 1.039 11 T CA 1.336 63.361 62.100 -0.125 0.000 1.153 11 T CB -0.230 68.577 68.868 -0.102 0.000 0.863 11 T HN 0.217 nan 8.240 nan 0.000 0.428 12 R N 0.245 120.689 120.500 -0.093 0.000 2.140 12 R HA -0.129 4.211 4.340 -0.000 0.000 0.250 12 R C 2.376 178.625 176.300 -0.085 0.000 1.150 12 R CA 1.679 57.734 56.100 -0.075 0.000 0.966 12 R CB -0.590 29.672 30.300 -0.064 0.000 0.869 12 R HN 0.438 nan 8.270 nan 0.000 0.445 13 I N -0.449 120.057 120.570 -0.107 0.000 2.202 13 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 13 I C 2.710 178.750 176.117 -0.128 0.000 1.091 13 I CA 1.081 62.311 61.300 -0.117 0.000 1.368 13 I CB -0.292 37.624 38.000 -0.141 0.000 1.058 13 I HN 0.168 nan 8.210 nan 0.000 0.410 14 R N 1.018 121.429 120.500 -0.148 0.000 2.091 14 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 14 R C 2.062 178.285 176.300 -0.129 0.000 1.136 14 R CA 1.829 57.833 56.100 -0.160 0.000 0.959 14 R CB -0.125 30.069 30.300 -0.177 0.000 0.856 14 R HN 0.399 nan 8.270 nan 0.000 0.437 15 N N 0.293 118.930 118.700 -0.104 0.000 2.171 15 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 15 N C 1.601 177.068 175.510 -0.071 0.000 1.021 15 N CA 1.393 54.394 53.050 -0.082 0.000 0.854 15 N CB -0.445 38.003 38.487 -0.064 0.000 0.994 15 N HN 0.254 nan 8.380 nan 0.000 0.426 16 A N 0.723 123.507 122.820 -0.060 0.000 1.940 16 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 16 A C 2.337 179.912 177.584 -0.016 0.000 1.176 16 A CA 2.376 54.396 52.037 -0.028 0.000 0.631 16 A CB -1.179 17.808 19.000 -0.022 0.000 0.814 16 A HN 0.523 nan 8.150 nan 0.000 0.446 17 T N -3.228 111.293 114.554 -0.055 0.000 2.951 17 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 17 T C 1.868 176.431 174.700 -0.229 0.000 1.073 17 T CA 1.264 63.339 62.100 -0.042 0.000 1.134 17 T CB -0.211 68.582 68.868 -0.126 0.000 0.884 17 T HN 0.310 nan 8.240 nan 0.000 0.479 18 R N 1.182 121.555 120.500 -0.211 0.000 2.189 18 R HA 0.104 4.444 4.340 -0.000 0.000 0.223 18 R C 2.086 178.231 176.300 -0.259 0.000 1.092 18 R CA 1.033 56.984 56.100 -0.249 0.000 0.989 18 R CB -0.315 29.907 30.300 -0.131 0.000 0.876 18 R HN 0.580 nan 8.270 nan 0.000 0.457 19 V N -4.142 115.671 119.914 -0.169 0.000 3.319 19 V HA 0.247 4.367 4.120 -0.000 0.000 0.317 19 V C -0.499 175.650 176.094 0.092 0.000 1.411 19 V CA -0.608 61.694 62.300 0.002 0.000 1.112 19 V CB -0.725 31.111 31.823 0.022 0.000 1.031 19 V HN 0.376 nan 8.190 nan 0.000 0.448 20 Y N -0.643 119.634 120.300 -0.038 0.000 3.689 20 Y HA -0.196 4.354 4.550 -0.000 0.000 0.221 20 Y C 1.072 176.919 175.900 -0.089 0.000 1.247 20 Y CA 0.575 58.515 58.100 -0.267 0.000 1.671 20 Y CB -2.087 36.086 38.460 -0.479 0.000 1.521 20 Y HN 0.370 nan 8.280 nan 0.000 0.632 21 K N 0.554 121.051 120.400 0.162 0.000 2.234 21 K HA 0.035 4.355 4.320 -0.000 0.000 0.251 21 K C 1.394 178.141 176.600 0.245 0.000 1.011 21 K CA 0.093 56.468 56.287 0.145 0.000 0.889 21 K CB 0.763 33.317 32.500 0.090 0.000 1.011 21 K HN 0.293 nan 8.250 nan 0.000 0.505 22 E N 0.251 120.562 120.200 0.186 0.000 2.079 22 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 22 E C 0.737 177.463 176.600 0.209 0.000 0.961 22 E CA 0.729 57.274 56.400 0.242 0.000 0.823 22 E CB 0.197 30.015 29.700 0.197 0.000 0.789 22 E HN 0.620 nan 8.360 nan 0.000 0.459 23 S N -1.926 113.830 115.700 0.093 0.000 2.795 23 S HA 0.702 5.172 4.470 -0.000 0.000 0.308 23 S C -0.455 174.095 174.600 -0.084 0.000 1.098 23 S CA 0.049 58.183 58.200 -0.109 0.000 0.934 23 S CB 1.562 64.622 63.200 -0.234 0.000 1.300 23 S HN 0.057 nan 8.310 nan 0.000 0.566 24 T N 0.775 115.243 114.554 -0.144 0.000 4.063 24 T HA 0.308 4.658 4.350 -0.000 0.000 0.430 24 T C -2.446 172.208 174.700 -0.077 0.000 1.293 24 T CA -0.568 61.483 62.100 -0.082 0.000 1.109 24 T CB 0.507 69.338 68.868 -0.061 0.000 1.320 24 T HN 0.624 nan 8.240 nan 0.000 0.456 25 D N 1.979 122.357 120.400 -0.037 0.000 2.329 25 D HA 0.612 5.252 4.640 -0.000 0.000 0.246 25 D C -0.089 176.286 176.300 0.125 0.000 1.111 25 D CA 0.033 54.059 54.000 0.043 0.000 0.941 25 D CB 1.805 42.596 40.800 -0.014 0.000 1.169 25 D HN 0.589 nan 8.370 nan 0.000 0.441 26 V N 0.585 120.634 119.914 0.225 0.000 2.789 26 V HA 0.386 4.506 4.120 -0.000 0.000 0.300 26 V C -2.967 173.082 176.094 -0.075 0.000 1.184 26 V CA -2.018 60.337 62.300 0.093 0.000 0.930 26 V CB 2.380 34.178 31.823 -0.041 0.000 1.041 26 V HN 0.296 nan 8.190 nan 0.000 0.430 27 P HA 0.282 nan 4.420 nan 0.000 0.265 27 P C -0.433 176.639 177.300 -0.380 0.000 1.187 27 P CA 0.603 63.242 63.100 -0.768 0.000 0.766 27 P CB 0.559 31.946 31.700 -0.521 0.000 0.820 28 A N 2.879 125.498 122.820 -0.334 0.000 2.310 28 A HA 0.621 4.941 4.320 -0.000 0.000 0.299 28 A C 0.015 177.528 177.584 -0.119 0.000 1.147 28 A CA -0.023 51.913 52.037 -0.168 0.000 0.818 28 A CB 0.258 19.203 19.000 -0.091 0.000 1.096 28 A HN 0.547 nan 8.150 nan 0.000 0.495 29 S N 1.658 117.311 115.700 -0.079 0.000 2.546 29 S HA 0.457 4.927 4.470 -0.000 0.000 0.272 29 S C 0.511 175.118 174.600 0.012 0.000 1.140 29 S CA -0.832 57.353 58.200 -0.025 0.000 0.920 29 S CB 1.455 64.646 63.200 -0.015 0.000 1.083 29 S HN 0.712 nan 8.310 nan 0.000 0.476 30 R N 0.382 120.911 120.500 0.048 0.000 2.113 30 R HA -0.122 4.218 4.340 -0.000 0.000 0.244 30 R C 1.742 178.122 176.300 0.132 0.000 1.142 30 R CA 2.083 58.226 56.100 0.072 0.000 0.953 30 R CB -0.589 29.752 30.300 0.067 0.000 0.860 30 R HN 0.677 nan 8.270 nan 0.000 0.438 31 F N 2.136 122.064 119.950 -0.037 0.000 2.120 31 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 31 F C 1.834 177.595 175.800 -0.064 0.000 1.095 31 F CA 1.599 59.574 58.000 -0.041 0.000 1.249 31 F CB -0.340 38.638 39.000 -0.037 0.000 0.995 31 F HN -0.113 nan 8.300 nan 0.000 0.480 32 K N -0.011 120.308 120.400 -0.135 0.000 2.057 32 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 32 K C 2.129 178.589 176.600 -0.233 0.000 1.049 32 K CA 1.652 57.770 56.287 -0.280 0.000 0.931 32 K CB -0.333 32.028 32.500 -0.232 0.000 0.714 32 K HN 0.321 nan 8.250 nan 0.000 0.440 33 E N 0.564 120.673 120.200 -0.151 0.000 2.085 33 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 33 E C 1.944 178.487 176.600 -0.094 0.000 0.994 33 E CA 0.998 57.291 56.400 -0.178 0.000 0.801 33 E CB 0.165 29.855 29.700 -0.018 0.000 0.743 33 E HN 0.220 nan 8.360 nan 0.000 0.453 34 E N 0.491 120.703 120.200 0.020 0.000 2.065 34 E HA -0.228 4.122 4.350 -0.000 0.000 0.201 34 E C 2.193 178.815 176.600 0.036 0.000 1.016 34 E CA 1.121 57.575 56.400 0.089 0.000 0.818 34 E CB -0.338 29.504 29.700 0.237 0.000 0.749 34 E HN 0.413 nan 8.360 nan 0.000 0.453 35 I N 0.740 121.280 120.570 -0.051 0.000 2.142 35 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 35 I C 2.643 178.705 176.117 -0.093 0.000 1.078 35 I CA 0.828 62.074 61.300 -0.091 0.000 1.343 35 I CB -0.547 37.315 38.000 -0.230 0.000 1.046 35 I HN 0.043 nan 8.210 nan 0.000 0.405 36 L N 0.451 121.557 121.223 -0.195 0.000 2.021 36 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 36 L C 2.867 179.719 176.870 -0.030 0.000 1.074 36 L CA 1.580 56.281 54.840 -0.232 0.000 0.760 36 L CB -0.715 40.933 42.059 -0.685 0.000 0.889 36 L HN 0.214 nan 8.230 nan 0.000 0.433 37 R N -0.235 120.284 120.500 0.032 0.000 2.113 37 R HA -0.230 4.110 4.340 -0.000 0.000 0.244 37 R C 2.206 178.578 176.300 0.120 0.000 1.142 37 R CA 1.977 58.168 56.100 0.153 0.000 0.953 37 R CB -0.484 29.897 30.300 0.135 0.000 0.860 37 R HN 0.253 nan 8.270 nan 0.000 0.438 38 I N 0.429 121.053 120.570 0.091 0.000 2.202 38 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 38 I C 2.179 178.381 176.117 0.142 0.000 1.091 38 I CA 0.995 62.357 61.300 0.103 0.000 1.368 38 I CB -0.489 37.570 38.000 0.098 0.000 1.058 38 I HN 0.111 nan 8.210 nan 0.000 0.410 39 L N 0.522 121.829 121.223 0.140 0.000 2.021 39 L HA -0.290 4.050 4.340 -0.000 0.000 0.215 39 L C 2.655 179.653 176.870 0.212 0.000 1.074 39 L CA 2.432 57.405 54.840 0.222 0.000 0.760 39 L CB -1.942 40.180 42.059 0.104 0.000 0.889 39 L HN 0.336 nan 8.230 nan 0.000 0.433 40 A N -0.562 122.356 122.820 0.163 0.000 1.835 40 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 40 A C 2.517 180.153 177.584 0.086 0.000 1.199 40 A CA 1.813 53.939 52.037 0.149 0.000 0.615 40 A CB -0.706 18.415 19.000 0.203 0.000 0.838 40 A HN 0.360 nan 8.150 nan 0.000 0.444 41 R N -0.448 120.101 120.500 0.082 0.000 2.112 41 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 41 R C 1.574 177.870 176.300 -0.007 0.000 1.137 41 R CA 1.938 58.063 56.100 0.041 0.000 0.944 41 R CB -0.322 30.009 30.300 0.051 0.000 0.857 41 R HN 0.468 nan 8.270 nan 0.000 0.435 42 E N -0.511 119.683 120.200 -0.011 0.000 2.515 42 E HA -0.028 4.322 4.350 -0.000 0.000 0.201 42 E C 0.703 177.094 176.600 -0.350 0.000 1.071 42 E CA 0.937 57.252 56.400 -0.143 0.000 0.880 42 E CB -0.128 29.530 29.700 -0.070 0.000 0.828 42 E HN 0.647 nan 8.360 nan 0.000 0.540 43 G N 1.010 109.695 108.800 -0.192 0.000 2.324 43 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.292 43 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.292 43 G C 0.212 174.960 174.900 -0.254 0.000 1.079 43 G CA 0.187 45.178 45.100 -0.182 0.000 1.026 43 G HN 0.244 nan 8.290 nan 0.000 0.506 44 F N -0.426 119.538 119.950 0.023 0.000 2.717 44 F HA 0.389 4.916 4.527 -0.000 0.000 0.297 44 F C 1.487 177.272 175.800 -0.024 0.000 1.113 44 F CA 0.330 58.333 58.000 0.004 0.000 1.319 44 F CB 0.506 39.505 39.000 -0.001 0.000 1.097 44 F HN 0.467 nan 8.300 nan 0.000 0.595 45 I N -3.751 116.918 120.570 0.164 0.000 2.607 45 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 45 I C 0.655 176.839 176.117 0.111 0.000 1.129 45 I CA -0.960 60.401 61.300 0.103 0.000 1.042 45 I CB 2.131 40.194 38.000 0.105 0.000 1.242 45 I HN -0.198 nan 8.210 nan 0.000 0.421 46 K N 3.484 123.946 120.400 0.103 0.000 2.090 46 K HA -0.047 4.273 4.320 -0.000 0.000 0.218 46 K C 0.974 177.650 176.600 0.127 0.000 1.055 46 K CA 2.292 58.641 56.287 0.104 0.000 0.941 46 K CB -0.283 32.288 32.500 0.118 0.000 0.722 46 K HN 1.030 nan 8.250 nan 0.000 0.458 47 G N -1.575 107.356 108.800 0.218 0.000 2.498 47 G HA2 0.348 4.308 3.960 -0.000 0.000 0.181 47 G HA3 0.348 4.308 3.960 -0.000 0.000 0.181 47 G C -1.901 173.241 174.900 0.404 0.000 1.169 47 G CA -0.312 44.931 45.100 0.238 0.000 0.992 47 G HN 0.297 nan 8.290 nan 0.000 0.490 48 Y N -0.761 119.680 120.300 0.236 0.000 2.721 48 Y HA 0.643 5.193 4.550 -0.000 0.000 0.357 48 Y C -1.099 174.910 175.900 0.182 0.000 1.183 48 Y CA -0.488 57.729 58.100 0.195 0.000 1.231 48 Y CB 0.407 38.901 38.460 0.056 0.000 1.390 48 Y HN 1.076 nan 8.280 nan 0.000 0.488 49 E N 1.905 122.201 120.200 0.160 0.000 2.431 49 E HA 0.647 4.997 4.350 -0.000 0.000 0.268 49 E C -1.293 175.421 176.600 0.191 0.000 0.953 49 E CA -1.635 54.796 56.400 0.051 0.000 0.810 49 E CB 2.034 31.800 29.700 0.109 0.000 1.369 49 E HN 0.692 nan 8.360 nan 0.000 0.440 50 R N 1.180 121.760 120.500 0.133 0.000 3.570 50 R HA 0.283 4.623 4.340 -0.000 0.000 0.233 50 R C -0.478 175.893 176.300 0.120 0.000 1.492 50 R CA -0.364 55.824 56.100 0.146 0.000 1.504 50 R CB 0.450 30.821 30.300 0.118 0.000 1.314 50 R HN 0.265 nan 8.270 nan 0.000 0.687 51 V N 1.032 121.024 119.914 0.130 0.000 3.319 51 V HA 0.005 4.125 4.120 -0.000 0.000 0.303 51 V C 0.313 176.483 176.094 0.127 0.000 1.094 51 V CA 0.195 62.559 62.300 0.107 0.000 1.106 51 V CB 1.152 33.026 31.823 0.085 0.000 1.099 51 V HN 0.503 nan 8.190 nan 0.000 0.476 52 D N 0.427 120.885 120.400 0.095 0.000 2.375 52 D HA 0.371 5.011 4.640 -0.000 0.000 0.259 52 D C -0.729 175.608 176.300 0.062 0.000 1.235 52 D CA -0.148 53.920 54.000 0.115 0.000 0.924 52 D CB 1.347 42.200 40.800 0.088 0.000 1.143 52 D HN 0.237 nan 8.370 nan 0.000 0.529 53 V N 2.179 122.104 119.914 0.018 0.000 2.521 53 V HA 0.086 4.206 4.120 -0.000 0.000 0.286 53 V C 0.840 176.916 176.094 -0.031 0.000 1.034 53 V CA -0.278 61.946 62.300 -0.127 0.000 1.045 53 V CB 0.964 32.489 31.823 -0.496 0.000 0.974 53 V HN 0.720 nan 8.190 nan 0.000 0.480 54 D N 4.421 124.806 120.400 -0.026 0.000 2.686 54 D HA -0.193 4.447 4.640 -0.000 0.000 0.235 54 D C 1.229 177.554 176.300 0.041 0.000 1.160 54 D CA 1.510 55.514 54.000 0.005 0.000 0.645 54 D CB -1.087 39.713 40.800 0.000 0.000 1.039 54 D HN 1.451 nan 8.370 nan 0.000 0.423 55 G N -0.062 108.766 108.800 0.046 0.000 2.180 55 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.263 55 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.263 55 G C 0.074 175.022 174.900 0.079 0.000 0.989 55 G CA 0.881 46.014 45.100 0.054 0.000 0.692 55 G HN 0.490 nan 8.290 nan 0.000 0.526 56 K N 0.621 121.100 120.400 0.132 0.000 2.376 56 K HA 0.438 4.758 4.320 -0.000 0.000 0.257 56 K C -2.499 174.260 176.600 0.265 0.000 0.939 56 K CA -2.443 53.945 56.287 0.169 0.000 0.809 56 K CB 2.537 35.163 32.500 0.209 0.000 1.121 56 K HN 0.073 nan 8.250 nan 0.000 0.425 57 P HA -0.005 nan 4.420 nan 0.000 0.261 57 P C -0.956 176.308 177.300 -0.060 0.000 1.183 57 P CA 0.406 63.554 63.100 0.080 0.000 0.761 57 P CB 0.317 32.018 31.700 0.001 0.000 0.785 58 Y N 2.205 122.512 120.300 0.012 0.000 2.944 58 Y HA 0.592 5.142 4.550 -0.000 0.000 0.312 58 Y C 0.337 176.247 175.900 0.015 0.000 1.417 58 Y CA -0.918 57.182 58.100 -0.000 0.000 1.105 58 Y CB 1.215 39.669 38.460 -0.009 0.000 1.364 58 Y HN 0.078 nan 8.280 nan 0.000 0.540 59 L N 2.247 123.572 121.223 0.170 0.000 2.534 59 L HA 0.375 4.715 4.340 -0.000 0.000 0.259 59 L C -0.829 176.091 176.870 0.083 0.000 1.108 59 L CA -0.674 54.243 54.840 0.127 0.000 0.905 59 L CB 0.905 42.973 42.059 0.015 0.000 1.138 59 L HN 0.403 nan 8.230 nan 0.000 0.475 60 R N 1.322 121.853 120.500 0.052 0.000 2.566 60 R HA 0.150 4.490 4.340 -0.000 0.000 0.273 60 R C -0.469 175.710 176.300 -0.201 0.000 0.981 60 R CA 0.057 56.064 56.100 -0.155 0.000 1.091 60 R CB 0.939 31.064 30.300 -0.290 0.000 0.924 60 R HN 0.208 nan 8.270 nan 0.000 0.411 61 V N 5.846 125.585 119.914 -0.291 0.000 2.376 61 V HA 0.170 4.290 4.120 -0.000 0.000 0.287 61 V C -0.785 175.143 176.094 -0.277 0.000 1.015 61 V CA -0.760 61.440 62.300 -0.166 0.000 0.834 61 V CB 0.976 32.745 31.823 -0.089 0.000 1.001 61 V HN 0.516 nan 8.190 nan 0.000 0.428 62 Y N 5.230 125.587 120.300 0.095 0.000 2.486 62 Y HA 0.343 4.893 4.550 -0.000 0.000 0.348 62 Y C 0.441 176.358 175.900 0.029 0.000 1.000 62 Y CA -0.611 57.528 58.100 0.065 0.000 1.253 62 Y CB 0.352 38.848 38.460 0.061 0.000 1.140 62 Y HN 0.344 nan 8.280 nan 0.000 0.526 63 L N 3.704 124.977 121.223 0.084 0.000 2.456 63 L HA 0.395 4.735 4.340 -0.000 0.000 0.257 63 L C 0.133 176.909 176.870 -0.157 0.000 1.162 63 L CA -0.696 54.090 54.840 -0.091 0.000 0.808 63 L CB 0.589 42.526 42.059 -0.203 0.000 1.136 63 L HN 0.572 nan 8.230 nan 0.000 0.466 64 K N 0.519 120.688 120.400 -0.384 0.000 2.395 64 K HA 0.682 5.002 4.320 -0.000 0.000 0.247 64 K C -1.567 174.660 176.600 -0.623 0.000 0.973 64 K CA -0.578 55.544 56.287 -0.275 0.000 0.828 64 K CB 2.362 34.821 32.500 -0.068 0.000 1.272 64 K HN 0.281 nan 8.250 nan 0.000 0.439 65 Y N -1.340 119.031 120.300 0.118 0.000 2.689 65 Y HA 0.416 4.966 4.550 -0.000 0.000 0.333 65 Y C 0.712 176.679 175.900 0.112 0.000 1.190 65 Y CA -1.066 57.116 58.100 0.136 0.000 1.063 65 Y CB 1.250 39.838 38.460 0.214 0.000 1.294 65 Y HN 0.732 nan 8.280 nan 0.000 0.466 66 G N 0.432 109.404 108.800 0.287 0.000 2.546 66 G HA2 0.514 4.474 3.960 -0.000 0.000 0.239 66 G HA3 0.514 4.474 3.960 -0.000 0.000 0.239 66 G C -2.591 172.397 174.900 0.146 0.000 1.476 66 G CA -1.025 44.180 45.100 0.175 0.000 1.064 66 G HN 0.400 nan 8.290 nan 0.000 0.561 67 P HA 0.345 nan 4.420 nan 0.000 0.292 67 P C -0.698 176.617 177.300 0.025 0.000 1.308 67 P CA -0.901 62.234 63.100 0.057 0.000 0.933 67 P CB 1.960 33.688 31.700 0.046 0.000 1.217 68 R N 1.741 122.237 120.500 -0.007 0.000 2.619 68 R HA 0.014 4.354 4.340 -0.000 0.000 0.268 68 R C 0.303 176.592 176.300 -0.020 0.000 0.990 68 R CA 0.552 56.627 56.100 -0.041 0.000 1.092 68 R CB 0.351 30.622 30.300 -0.049 0.000 0.935 68 R HN 0.464 nan 8.270 nan 0.000 0.415 69 R N 2.160 122.643 120.500 -0.028 0.000 2.893 69 R HA 0.283 4.623 4.340 -0.000 0.000 0.245 69 R C -0.340 175.953 176.300 -0.013 0.000 1.192 69 R CA -1.076 55.019 56.100 -0.009 0.000 1.077 69 R CB 0.601 30.901 30.300 0.001 0.000 1.253 69 R HN 0.573 nan 8.270 nan 0.000 0.505 70 Q N 0.066 119.864 119.800 -0.003 0.000 2.249 70 Q HA 0.314 4.654 4.340 -0.000 0.000 0.226 70 Q C 0.720 176.717 176.000 -0.005 0.000 0.983 70 Q CA 0.144 55.944 55.803 -0.004 0.000 0.930 70 Q CB 1.117 29.857 28.738 0.002 0.000 1.193 70 Q HN 0.835 nan 8.270 nan 0.000 0.508 71 G N 1.763 110.560 108.800 -0.005 0.000 2.598 71 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.269 71 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.269 71 G C -2.078 172.817 174.900 -0.009 0.000 1.289 71 G CA -0.408 44.689 45.100 -0.005 0.000 0.926 71 G HN 0.604 nan 8.290 nan 0.000 0.567 72 P HA 0.341 nan 4.420 nan 0.000 0.268 72 P C -0.136 177.158 177.300 -0.010 0.000 1.204 72 P CA 1.200 64.295 63.100 -0.008 0.000 0.768 72 P CB 0.790 32.489 31.700 -0.003 0.000 0.842 73 D N 3.329 123.718 120.400 -0.018 0.000 4.044 73 D HA -0.099 4.541 4.640 -0.000 0.000 0.242 73 D C -1.671 174.607 176.300 -0.036 0.000 1.076 73 D CA -0.004 53.981 54.000 -0.025 0.000 1.171 73 D CB -0.484 40.311 40.800 -0.008 0.000 0.866 73 D HN 0.329 nan 8.370 nan 0.000 0.413 74 P HA 0.026 nan 4.420 nan 0.000 0.257 74 P C 0.324 177.552 177.300 -0.121 0.000 1.325 74 P CA -0.141 62.917 63.100 -0.071 0.000 0.850 74 P CB 0.195 31.853 31.700 -0.071 0.000 1.324 75 R N 1.678 122.089 120.500 -0.148 0.000 2.522 75 R HA 0.144 4.484 4.340 -0.000 0.000 0.284 75 R C -1.987 174.211 176.300 -0.170 0.000 1.032 75 R CA -1.304 54.623 56.100 -0.289 0.000 1.049 75 R CB -0.414 29.735 30.300 -0.252 0.000 0.956 75 R HN 0.154 nan 8.270 nan 0.000 0.422 76 P HA -0.137 nan 4.420 nan 0.000 0.269 76 P C -0.266 177.143 177.300 0.181 0.000 1.211 76 P CA 0.145 63.252 63.100 0.012 0.000 0.781 76 P CB 0.520 32.250 31.700 0.050 0.000 0.877 77 E N 1.010 121.303 120.200 0.155 0.000 2.405 77 E HA 0.042 4.392 4.350 -0.000 0.000 0.253 77 E C -0.337 176.360 176.600 0.161 0.000 1.257 77 E CA -0.447 56.022 56.400 0.116 0.000 0.960 77 E CB 0.404 30.151 29.700 0.078 0.000 1.077 77 E HN 0.322 nan 8.360 nan 0.000 0.512 78 Q N 0.732 120.513 119.800 -0.032 0.000 2.282 78 Q HA 0.191 4.531 4.340 -0.000 0.000 0.260 78 Q C 0.769 176.767 176.000 -0.003 0.000 0.964 78 Q CA -0.320 55.462 55.803 -0.035 0.000 0.880 78 Q CB 2.098 30.732 28.738 -0.174 0.000 1.286 78 Q HN 0.465 nan 8.270 nan 0.000 0.445 79 V N 1.726 121.689 119.914 0.082 0.000 2.379 79 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 79 V C 1.151 177.464 176.094 0.365 0.000 1.044 79 V CA 1.251 63.676 62.300 0.210 0.000 1.036 79 V CB 0.010 31.907 31.823 0.122 0.000 0.664 79 V HN 0.613 nan 8.190 nan 0.000 0.453 80 I N 0.332 121.006 120.570 0.174 0.000 2.317 80 I HA 0.237 4.407 4.170 -0.000 0.000 0.286 80 I C 1.219 177.358 176.117 0.037 0.000 1.119 80 I CA -0.344 60.995 61.300 0.065 0.000 1.228 80 I CB 0.334 38.251 38.000 -0.137 0.000 1.476 80 I HN 0.269 nan 8.210 nan 0.000 0.514 81 H N 2.233 121.259 119.070 -0.073 0.000 2.393 81 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 81 H C 1.037 176.135 175.328 -0.384 0.000 1.043 81 H CA 1.414 57.380 56.048 -0.137 0.000 1.205 81 H CB -0.468 29.293 29.762 -0.002 0.000 1.411 81 H HN 0.522 nan 8.280 nan 0.000 0.560 82 H N -0.234 118.365 119.070 -0.785 0.000 2.548 82 H HA 0.394 4.950 4.556 -0.000 0.000 0.366 82 H C 0.015 174.903 175.328 -0.734 0.000 1.433 82 H CA 0.183 55.563 56.048 -1.114 0.000 1.443 82 H CB 0.486 28.676 29.762 -2.620 0.000 1.594 82 H HN 0.375 nan 8.280 nan 0.000 0.608 83 I N 1.809 121.664 120.570 -1.190 0.000 2.323 83 I HA -0.008 4.162 4.170 -0.000 0.000 0.222 83 I C -1.548 174.168 176.117 -0.668 0.000 1.370 83 I CA -0.059 60.813 61.300 -0.715 0.000 1.511 83 I CB -0.376 37.325 38.000 -0.499 0.000 1.909 83 I HN 0.653 nan 8.210 nan 0.000 0.353 84 R N 4.827 124.965 120.500 -0.603 0.000 2.540 84 R HA 0.571 4.911 4.340 -0.000 0.000 0.287 84 R C -0.387 175.809 176.300 -0.174 0.000 0.980 84 R CA -0.751 55.147 56.100 -0.336 0.000 0.966 84 R CB 1.372 31.572 30.300 -0.166 0.000 1.106 84 R HN 0.470 nan 8.270 nan 0.000 0.480 85 R N 4.693 125.110 120.500 -0.138 0.000 2.221 85 R HA 0.193 4.533 4.340 -0.000 0.000 0.327 85 R C 0.367 176.628 176.300 -0.065 0.000 1.033 85 R CA 0.032 56.070 56.100 -0.104 0.000 0.887 85 R CB 0.522 30.758 30.300 -0.107 0.000 1.057 85 R HN 0.766 nan 8.270 nan 0.000 0.455 86 I N 0.752 121.292 120.570 -0.049 0.000 2.956 86 I HA -0.036 4.134 4.170 -0.000 0.000 0.233 86 I C 0.997 177.083 176.117 -0.053 0.000 1.054 86 I CA 0.188 61.467 61.300 -0.035 0.000 1.456 86 I CB -0.505 37.483 38.000 -0.020 0.000 1.297 86 I HN 0.467 nan 8.210 nan 0.000 0.448 87 S N 1.324 116.981 115.700 -0.072 0.000 2.558 87 S HA 0.097 4.567 4.470 -0.000 0.000 0.288 87 S C -0.507 174.050 174.600 -0.073 0.000 1.318 87 S CA 0.236 58.372 58.200 -0.107 0.000 1.056 87 S CB -0.089 63.015 63.200 -0.160 0.000 0.853 87 S HN 0.177 nan 8.310 nan 0.000 0.505 88 K N 3.682 124.042 120.400 -0.066 0.000 2.532 88 K HA 0.449 4.769 4.320 -0.000 0.000 0.265 88 K C -2.954 173.628 176.600 -0.030 0.000 0.948 88 K CA -2.200 54.062 56.287 -0.042 0.000 0.842 88 K CB 1.637 34.115 32.500 -0.037 0.000 1.392 88 K HN 0.345 nan 8.250 nan 0.000 0.436 89 P HA -0.069 nan 4.420 nan 0.000 0.264 89 P C 0.120 177.418 177.300 -0.005 0.000 1.183 89 P CA 0.782 63.880 63.100 -0.003 0.000 0.763 89 P CB 0.218 31.918 31.700 -0.000 0.000 0.807 90 G N 3.271 112.073 108.800 0.003 0.000 2.540 90 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 90 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 90 G C 0.074 174.971 174.900 -0.004 0.000 0.993 90 G CA -0.183 44.919 45.100 0.004 0.000 1.327 90 G HN 0.774 nan 8.290 nan 0.000 0.485 91 R N -0.884 119.615 120.500 -0.002 0.000 2.524 91 R HA -0.089 4.251 4.340 -0.000 0.000 0.293 91 R C 0.353 176.624 176.300 -0.047 0.000 1.030 91 R CA -0.059 56.033 56.100 -0.012 0.000 0.612 91 R CB -0.923 29.368 30.300 -0.015 0.000 1.549 91 R HN 0.674 nan 8.270 nan 0.000 0.369 92 R N 0.025 120.492 120.500 -0.056 0.000 2.582 92 R HA 0.505 4.845 4.340 -0.000 0.000 0.271 92 R C 0.082 176.197 176.300 -0.308 0.000 1.078 92 R CA -0.479 55.503 56.100 -0.197 0.000 1.127 92 R CB 1.012 31.223 30.300 -0.148 0.000 1.038 92 R HN 0.113 nan 8.270 nan 0.000 0.500 93 V N 4.572 124.175 119.914 -0.518 0.000 2.443 93 V HA 0.359 4.479 4.120 -0.000 0.000 0.293 93 V C -1.151 174.647 176.094 -0.494 0.000 1.021 93 V CA -0.747 61.332 62.300 -0.368 0.000 0.848 93 V CB 1.147 32.867 31.823 -0.171 0.000 0.998 93 V HN 0.565 nan 8.190 nan 0.000 0.424 94 Y N 3.618 123.927 120.300 0.014 0.000 2.468 94 Y HA 0.800 5.350 4.550 -0.000 0.000 0.342 94 Y C 0.142 176.050 175.900 0.013 0.000 1.021 94 Y CA -1.201 56.907 58.100 0.013 0.000 1.079 94 Y CB 2.176 40.641 38.460 0.007 0.000 1.226 94 Y HN 0.499 nan 8.280 nan 0.000 0.460 95 V N -0.754 119.261 119.914 0.168 0.000 2.914 95 V HA 0.991 5.111 4.120 -0.000 0.000 0.314 95 V C 0.083 176.226 176.094 0.081 0.000 1.084 95 V CA -1.016 61.344 62.300 0.099 0.000 0.963 95 V CB 1.429 33.291 31.823 0.064 0.000 1.025 95 V HN 0.935 nan 8.190 nan 0.000 0.432 96 G N 0.301 109.135 108.800 0.056 0.000 2.476 96 G HA2 0.433 4.393 3.960 -0.000 0.000 0.286 96 G HA3 0.433 4.393 3.960 -0.000 0.000 0.286 96 G C 0.696 175.617 174.900 0.035 0.000 1.177 96 G CA 0.040 45.163 45.100 0.039 0.000 0.870 96 G HN 1.166 nan 8.290 nan 0.000 0.528 97 V N 1.073 121.004 119.914 0.029 0.000 2.380 97 V HA -0.186 3.934 4.120 -0.000 0.000 0.251 97 V C 2.780 178.888 176.094 0.023 0.000 1.063 97 V CA 2.739 65.055 62.300 0.026 0.000 1.055 97 V CB -0.420 31.415 31.823 0.021 0.000 0.657 97 V HN 0.886 nan 8.190 nan 0.000 0.455 98 K N -0.768 119.644 120.400 0.020 0.000 2.439 98 K HA -0.089 4.231 4.320 -0.000 0.000 0.197 98 K C 1.433 178.044 176.600 0.018 0.000 1.041 98 K CA 1.547 57.844 56.287 0.016 0.000 0.970 98 K CB -0.123 32.385 32.500 0.013 0.000 0.773 98 K HN 0.541 nan 8.250 nan 0.000 0.479 99 E N 0.965 121.179 120.200 0.024 0.000 2.489 99 E HA 0.192 4.542 4.350 -0.000 0.000 0.204 99 E C -0.057 176.559 176.600 0.028 0.000 1.006 99 E CA -0.328 56.088 56.400 0.026 0.000 0.936 99 E CB 0.357 30.076 29.700 0.032 0.000 1.002 99 E HN 0.260 nan 8.360 nan 0.000 0.488 100 I N 4.448 125.036 120.570 0.030 0.000 2.683 100 I HA 0.019 4.189 4.170 -0.000 0.000 0.286 100 I C -1.766 174.366 176.117 0.026 0.000 1.175 100 I CA -1.353 59.967 61.300 0.032 0.000 1.429 100 I CB -0.099 37.921 38.000 0.035 0.000 1.371 100 I HN -0.123 nan 8.210 nan 0.000 0.569 101 P HA 0.184 nan 4.420 nan 0.000 0.277 101 P C -1.161 176.151 177.300 0.020 0.000 1.240 101 P CA -0.748 62.365 63.100 0.021 0.000 0.798 101 P CB 0.656 32.371 31.700 0.025 0.000 0.979 102 R N 0.920 121.423 120.500 0.006 0.000 2.391 102 R HA 0.378 4.718 4.340 -0.000 0.000 0.310 102 R C -0.577 175.713 176.300 -0.017 0.000 1.174 102 R CA -0.799 55.300 56.100 -0.002 0.000 1.118 102 R CB -0.412 29.880 30.300 -0.014 0.000 1.134 102 R HN 0.066 nan 8.270 nan 0.000 0.524 103 V N 4.482 124.399 119.914 0.006 0.000 2.441 103 V HA -0.061 4.059 4.120 -0.000 0.000 0.279 103 V C 1.122 177.153 176.094 -0.105 0.000 0.990 103 V CA 0.399 62.695 62.300 -0.007 0.000 1.116 103 V CB -0.861 31.020 31.823 0.096 0.000 0.977 103 V HN 0.928 nan 8.190 nan 0.000 0.470 104 R N 4.654 125.019 120.500 -0.226 0.000 3.127 104 R HA -0.172 4.168 4.340 -0.000 0.000 0.247 104 R C 0.316 176.497 176.300 -0.199 0.000 0.896 104 R CA -0.045 55.852 56.100 -0.339 0.000 0.624 104 R CB -0.656 29.269 30.300 -0.625 0.000 1.154 104 R HN 0.766 nan 8.270 nan 0.000 0.474 105 R N -0.580 119.840 120.500 -0.134 0.000 3.034 105 R HA -0.228 4.112 4.340 -0.000 0.000 0.237 105 R C 1.224 177.486 176.300 -0.064 0.000 0.861 105 R CA 1.503 57.551 56.100 -0.086 0.000 0.588 105 R CB -2.467 27.781 30.300 -0.088 0.000 1.035 105 R HN 1.027 nan 8.270 nan 0.000 0.488 106 G N -0.730 108.044 108.800 -0.042 0.000 2.205 106 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.269 106 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.269 106 G C 0.971 175.871 174.900 0.000 0.000 0.977 106 G CA 0.582 45.675 45.100 -0.011 0.000 0.652 106 G HN 0.468 nan 8.290 nan 0.000 0.539 107 L N 0.248 121.453 121.223 -0.029 0.000 2.465 107 L HA 0.300 4.640 4.340 -0.000 0.000 0.224 107 L C 1.665 178.589 176.870 0.091 0.000 1.145 107 L CA 0.813 55.651 54.840 -0.003 0.000 0.834 107 L CB -0.453 41.569 42.059 -0.062 0.000 0.944 107 L HN 0.428 nan 8.230 nan 0.000 0.451 108 G N -0.013 108.854 108.800 0.111 0.000 2.569 108 G HA2 0.625 4.585 3.960 -0.000 0.000 0.300 108 G HA3 0.625 4.585 3.960 -0.000 0.000 0.300 108 G C -0.812 174.235 174.900 0.244 0.000 1.269 108 G CA -0.547 44.725 45.100 0.288 0.000 0.959 108 G HN 0.036 nan 8.290 nan 0.000 0.478 109 I N -2.444 118.315 120.570 0.314 0.000 3.474 109 I HA 0.909 5.079 4.170 -0.000 0.000 0.294 109 I C 0.029 176.245 176.117 0.165 0.000 1.185 109 I CA -1.477 59.957 61.300 0.223 0.000 1.003 109 I CB 2.539 40.705 38.000 0.276 0.000 1.327 109 I HN 0.661 nan 8.210 nan 0.000 0.541 110 A N 3.064 125.957 122.820 0.121 0.000 3.307 110 A HA 0.512 4.832 4.320 -0.000 0.000 0.289 110 A C -0.297 177.330 177.584 0.072 0.000 1.138 110 A CA -0.446 51.645 52.037 0.090 0.000 0.860 110 A CB -0.553 18.496 19.000 0.082 0.000 1.318 110 A HN 0.634 nan 8.150 nan 0.000 0.551 111 I N 1.489 122.098 120.570 0.065 0.000 3.075 111 I HA 0.053 4.223 4.170 -0.000 0.000 0.320 111 I C 0.127 176.282 176.117 0.064 0.000 1.211 111 I CA 0.931 62.269 61.300 0.062 0.000 1.463 111 I CB 0.172 38.193 38.000 0.034 0.000 1.308 111 I HN 0.624 nan 8.210 nan 0.000 0.553 112 L N 3.659 124.930 121.223 0.080 0.000 2.582 112 L HA 0.620 4.960 4.340 -0.000 0.000 0.257 112 L C -0.686 176.243 176.870 0.098 0.000 0.974 112 L CA -0.533 54.357 54.840 0.083 0.000 0.851 112 L CB 1.871 43.968 42.059 0.064 0.000 1.424 112 L HN 0.409 nan 8.230 nan 0.000 0.412 113 S N 0.553 116.313 115.700 0.100 0.000 2.508 113 S HA 0.911 5.381 4.470 -0.000 0.000 0.284 113 S C -0.116 174.515 174.600 0.051 0.000 1.192 113 S CA 0.493 58.734 58.200 0.068 0.000 1.070 113 S CB 0.504 63.717 63.200 0.022 0.000 1.004 113 S HN 1.271 nan 8.310 nan 0.000 0.493 114 T N 0.412 114.984 114.554 0.030 0.000 2.864 114 T HA 0.456 4.806 4.350 -0.000 0.000 0.289 114 T C 0.963 175.665 174.700 0.002 0.000 1.082 114 T CA -0.126 61.989 62.100 0.026 0.000 1.009 114 T CB 0.911 69.797 68.868 0.030 0.000 1.234 114 T HN 0.657 nan 8.240 nan 0.000 0.526 115 S N -0.829 114.871 115.700 -0.000 0.000 2.603 115 S HA 0.100 4.570 4.470 -0.000 0.000 0.229 115 S C 1.011 175.607 174.600 -0.007 0.000 0.972 115 S CA 0.047 58.240 58.200 -0.012 0.000 0.935 115 S CB -0.562 62.629 63.200 -0.014 0.000 0.769 115 S HN 0.702 nan 8.310 nan 0.000 0.536 116 K N 1.250 121.652 120.400 0.002 0.000 2.440 116 K HA 0.397 4.717 4.320 -0.000 0.000 0.206 116 K C 0.821 177.427 176.600 0.011 0.000 1.025 116 K CA 0.216 56.507 56.287 0.007 0.000 1.135 116 K CB 0.402 32.909 32.500 0.012 0.000 0.856 116 K HN 0.521 nan 8.250 nan 0.000 0.502 117 G N 0.413 109.215 108.800 0.004 0.000 2.610 117 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.304 117 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.304 117 G C -0.793 174.125 174.900 0.029 0.000 1.309 117 G CA -0.966 44.140 45.100 0.009 0.000 0.906 117 G HN -0.046 nan 8.290 nan 0.000 0.521 118 V N 1.352 121.299 119.914 0.055 0.000 2.432 118 V HA 0.621 4.741 4.120 -0.000 0.000 0.271 118 V C 0.817 176.959 176.094 0.081 0.000 1.046 118 V CA 0.554 62.911 62.300 0.094 0.000 0.945 118 V CB 0.163 32.083 31.823 0.162 0.000 0.992 118 V HN 1.058 nan 8.190 nan 0.000 0.471 119 L N 2.477 123.746 121.223 0.076 0.000 2.465 119 L HA 0.771 5.111 4.340 -0.000 0.000 0.257 119 L C 0.182 177.094 176.870 0.070 0.000 0.988 119 L CA -0.927 53.954 54.840 0.067 0.000 0.827 119 L CB 2.016 44.107 42.059 0.053 0.000 1.397 119 L HN 0.570 nan 8.230 nan 0.000 0.410 120 T N -2.912 111.685 114.554 0.071 0.000 2.734 120 T HA 0.018 4.368 4.350 -0.000 0.000 0.314 120 T C 0.984 175.723 174.700 0.066 0.000 1.057 120 T CA 0.433 62.580 62.100 0.078 0.000 1.047 120 T CB 0.482 69.400 68.868 0.084 0.000 0.991 120 T HN 0.891 nan 8.240 nan 0.000 0.540 121 D N 0.932 121.372 120.400 0.068 0.000 2.144 121 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 121 D C 1.885 178.212 176.300 0.045 0.000 0.984 121 D CA 0.815 54.848 54.000 0.055 0.000 0.834 121 D CB -0.130 40.703 40.800 0.055 0.000 0.955 121 D HN 0.395 nan 8.370 nan 0.000 0.465 122 R N 1.102 121.629 120.500 0.046 0.000 2.070 122 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 122 R C 2.440 178.760 176.300 0.033 0.000 1.138 122 R CA 1.219 57.340 56.100 0.035 0.000 0.936 122 R CB -0.866 29.454 30.300 0.033 0.000 0.839 122 R HN 0.467 nan 8.270 nan 0.000 0.429 123 E N 0.672 120.894 120.200 0.037 0.000 2.070 123 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 123 E C 2.059 178.678 176.600 0.032 0.000 1.004 123 E CA 1.558 57.979 56.400 0.034 0.000 0.805 123 E CB -0.238 29.485 29.700 0.040 0.000 0.744 123 E HN 0.371 nan 8.360 nan 0.000 0.451 124 A N 1.522 124.365 122.820 0.037 0.000 1.851 124 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 124 A C 2.138 179.740 177.584 0.029 0.000 1.195 124 A CA 1.937 53.995 52.037 0.035 0.000 0.622 124 A CB -0.638 18.387 19.000 0.041 0.000 0.831 124 A HN 0.125 nan 8.150 nan 0.000 0.444 125 R N -0.222 120.295 120.500 0.029 0.000 2.096 125 R HA -0.218 4.122 4.340 -0.000 0.000 0.240 125 R C 2.360 178.672 176.300 0.019 0.000 1.139 125 R CA 2.178 58.292 56.100 0.023 0.000 0.952 125 R CB -0.309 30.004 30.300 0.022 0.000 0.854 125 R HN 0.600 nan 8.270 nan 0.000 0.436 126 K N 0.451 120.863 120.400 0.020 0.000 2.020 126 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 126 K C 1.707 178.316 176.600 0.016 0.000 1.050 126 K CA 1.761 58.058 56.287 0.017 0.000 0.929 126 K CB -0.178 32.333 32.500 0.018 0.000 0.714 126 K HN 0.262 nan 8.250 nan 0.000 0.443 127 L N 0.766 122.000 121.223 0.018 0.000 2.650 127 L HA 0.080 4.420 4.340 -0.000 0.000 0.235 127 L C 0.768 177.647 176.870 0.015 0.000 1.149 127 L CA 0.386 55.236 54.840 0.016 0.000 0.887 127 L CB -0.708 41.361 42.059 0.017 0.000 1.021 127 L HN 0.574 nan 8.230 nan 0.000 0.441 128 G N 1.760 110.569 108.800 0.016 0.000 2.393 128 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.299 128 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.299 128 G C 0.033 174.942 174.900 0.016 0.000 0.990 128 G CA 0.592 45.701 45.100 0.015 0.000 1.118 128 G HN 0.379 nan 8.290 nan 0.000 0.513 129 V N -2.622 117.304 119.914 0.020 0.000 3.130 129 V HA 1.072 5.192 4.120 -0.000 0.000 0.310 129 V C 0.522 176.634 176.094 0.030 0.000 1.158 129 V CA -0.042 62.271 62.300 0.021 0.000 1.029 129 V CB 1.935 33.770 31.823 0.020 0.000 1.057 129 V HN 1.339 nan 8.190 nan 0.000 0.436 130 G N -0.760 108.060 108.800 0.035 0.000 3.211 130 G HA2 1.005 4.965 3.960 -0.000 0.000 0.262 130 G HA3 1.005 4.965 3.960 -0.000 0.000 0.262 130 G C -0.130 174.810 174.900 0.065 0.000 1.352 130 G CA -0.351 44.779 45.100 0.050 0.000 1.004 130 G HN 1.968 nan 8.290 nan 0.000 0.559 131 G N -1.487 107.374 108.800 0.101 0.000 2.360 131 G HA2 0.360 4.320 3.960 -0.000 0.000 0.276 131 G HA3 0.360 4.320 3.960 -0.000 0.000 0.276 131 G C -1.284 173.747 174.900 0.218 0.000 1.256 131 G CA -0.448 44.744 45.100 0.153 0.000 0.890 131 G HN 0.690 nan 8.290 nan 0.000 0.486 132 E N -0.079 120.253 120.200 0.220 0.000 2.376 132 E HA 0.274 4.624 4.350 -0.000 0.000 0.266 132 E C 0.174 176.771 176.600 -0.005 0.000 1.009 132 E CA -0.377 56.033 56.400 0.016 0.000 0.902 132 E CB 0.696 30.388 29.700 -0.014 0.000 0.972 132 E HN 0.365 nan 8.360 nan 0.000 0.439 133 L N 7.415 128.599 121.223 -0.066 0.000 2.727 133 L HA 0.113 4.452 4.340 -0.000 0.000 0.237 133 L C 1.091 177.952 176.870 -0.016 0.000 1.370 133 L CA -0.163 54.667 54.840 -0.017 0.000 1.248 133 L CB -0.269 41.780 42.059 -0.017 0.000 1.556 133 L HN 0.905 nan 8.230 nan 0.000 0.420 134 I N 0.430 121.009 120.570 0.016 0.000 2.322 134 I HA -0.445 3.725 4.170 -0.000 0.000 0.235 134 I C 1.194 177.299 176.117 -0.019 0.000 0.967 134 I CA 2.028 63.342 61.300 0.024 0.000 1.260 134 I CB -0.309 37.741 38.000 0.084 0.000 0.968 134 I HN 0.688 nan 8.210 nan 0.000 0.398 135 C N -2.530 116.761 119.300 -0.015 0.000 3.293 135 C HA 0.685 5.145 4.460 -0.000 0.000 0.362 135 C C -0.730 174.258 174.990 -0.003 0.000 1.539 135 C CA -0.941 58.055 59.018 -0.036 0.000 1.201 135 C CB 1.457 29.144 27.740 -0.089 0.000 1.770 135 C HN 0.454 nan 8.230 nan 0.000 0.440 136 E N 0.521 120.718 120.200 -0.005 0.000 2.272 136 E HA 0.759 5.109 4.350 -0.000 0.000 0.269 136 E C -1.747 174.856 176.600 0.006 0.000 0.877 136 E CA -0.486 55.961 56.400 0.078 0.000 0.755 136 E CB 2.331 32.140 29.700 0.181 0.000 1.192 136 E HN 0.780 nan 8.360 nan 0.000 0.422 137 V N 5.188 125.121 119.914 0.033 0.000 2.888 137 V HA 0.648 4.768 4.120 -0.000 0.000 0.309 137 V C -0.730 175.381 176.094 0.027 0.000 1.114 137 V CA -0.702 61.479 62.300 -0.199 0.000 0.940 137 V CB 1.556 33.068 31.823 -0.517 0.000 1.021 137 V HN 0.813 nan 8.190 nan 0.000 0.426 138 W N 0.000 121.209 121.300 -0.151 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 138 W CB 0.000 29.468 29.460 0.013 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535