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 2uu9_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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 L N 2.847 124.065 121.223 -0.009 0.000 2.453 2 L HA 0.414 4.754 4.340 -0.000 0.000 0.261 2 L C 1.513 178.377 176.870 -0.009 0.000 1.179 2 L CA 0.137 54.970 54.840 -0.011 0.000 0.813 2 L CB 1.149 43.198 42.059 -0.017 0.000 1.110 2 L HN 0.935 nan 8.230 nan 0.000 0.466 3 T N -4.239 110.309 114.554 -0.009 0.000 3.023 3 T HA 0.042 4.392 4.350 -0.000 0.000 0.249 3 T C 0.336 175.034 174.700 -0.004 0.000 1.050 3 T CA 0.066 62.162 62.100 -0.007 0.000 1.088 3 T CB 0.223 69.086 68.868 -0.008 0.000 0.946 3 T HN 0.513 nan 8.240 nan 0.000 0.480 4 D N 1.633 122.028 120.400 -0.009 0.000 2.405 4 D HA 0.357 4.997 4.640 -0.000 0.000 0.264 4 D C -2.372 173.919 176.300 -0.016 0.000 1.240 4 D CA -2.242 51.755 54.000 -0.006 0.000 0.893 4 D CB 1.708 42.501 40.800 -0.012 0.000 1.198 4 D HN -0.085 nan 8.370 nan 0.000 0.514 5 P HA -0.140 nan 4.420 nan 0.000 0.217 5 P C 1.720 178.986 177.300 -0.057 0.000 1.151 5 P CA 0.666 63.748 63.100 -0.031 0.000 0.849 5 P CB 0.401 32.090 31.700 -0.018 0.000 0.787 6 I N -0.527 120.013 120.570 -0.050 0.000 2.163 6 I HA -0.164 4.006 4.170 -0.000 0.000 0.240 6 I C 2.247 178.300 176.117 -0.106 0.000 1.081 6 I CA 1.661 62.895 61.300 -0.109 0.000 1.353 6 I CB -1.990 35.958 38.000 -0.087 0.000 1.054 6 I HN -0.084 nan 8.210 nan 0.000 0.407 7 A N 0.566 123.344 122.820 -0.071 0.000 1.972 7 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 7 A C 2.087 179.626 177.584 -0.075 0.000 1.169 7 A CA 2.147 54.140 52.037 -0.073 0.000 0.635 7 A CB -0.865 18.104 19.000 -0.052 0.000 0.810 7 A HN 0.473 nan 8.150 nan 0.000 0.446 8 D N -0.788 119.574 120.400 -0.065 0.000 2.097 8 D HA -0.212 4.428 4.640 -0.000 0.000 0.195 8 D C 1.956 178.212 176.300 -0.073 0.000 0.989 8 D CA 1.837 55.802 54.000 -0.058 0.000 0.827 8 D CB -0.206 40.566 40.800 -0.047 0.000 0.966 8 D HN 0.469 nan 8.370 nan 0.000 0.456 9 M N -0.157 119.388 119.600 -0.093 0.000 2.059 9 M HA -0.141 4.339 4.480 -0.000 0.000 0.259 9 M C 2.001 178.229 176.300 -0.119 0.000 1.072 9 M CA 1.400 56.635 55.300 -0.109 0.000 1.117 9 M CB -0.210 32.304 32.600 -0.143 0.000 1.320 9 M HN 0.104 nan 8.290 nan 0.000 0.408 10 L N -0.333 120.807 121.223 -0.138 0.000 2.064 10 L HA -0.288 4.052 4.340 -0.000 0.000 0.216 10 L C 2.372 179.163 176.870 -0.132 0.000 1.077 10 L CA 2.140 56.888 54.840 -0.153 0.000 0.766 10 L CB -1.809 40.154 42.059 -0.160 0.000 0.890 10 L HN 0.456 nan 8.230 nan 0.000 0.435 11 T N -1.083 113.408 114.554 -0.104 0.000 2.770 11 T HA -0.139 4.211 4.350 -0.000 0.000 0.263 11 T C 2.056 176.710 174.700 -0.076 0.000 1.039 11 T CA 1.052 63.101 62.100 -0.086 0.000 1.142 11 T CB -0.128 68.700 68.868 -0.067 0.000 0.868 11 T HN 0.221 nan 8.240 nan 0.000 0.435 12 R N 0.476 120.936 120.500 -0.067 0.000 2.113 12 R HA -0.064 4.276 4.340 -0.000 0.000 0.244 12 R C 2.393 178.655 176.300 -0.063 0.000 1.142 12 R CA 1.541 57.609 56.100 -0.053 0.000 0.953 12 R CB -0.557 29.718 30.300 -0.043 0.000 0.860 12 R HN 0.410 nan 8.270 nan 0.000 0.438 13 I N -0.202 120.318 120.570 -0.083 0.000 2.179 13 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 13 I C 2.717 178.773 176.117 -0.101 0.000 1.088 13 I CA 1.241 62.485 61.300 -0.094 0.000 1.357 13 I CB -0.352 37.576 38.000 -0.121 0.000 1.051 13 I HN 0.217 nan 8.210 nan 0.000 0.409 14 R N 1.194 121.626 120.500 -0.113 0.000 2.080 14 R HA -0.203 4.137 4.340 -0.000 0.000 0.236 14 R C 2.181 178.424 176.300 -0.094 0.000 1.137 14 R CA 1.999 58.029 56.100 -0.116 0.000 0.943 14 R CB -0.204 30.027 30.300 -0.115 0.000 0.846 14 R HN 0.396 nan 8.270 nan 0.000 0.431 15 N N 0.348 119.002 118.700 -0.076 0.000 2.120 15 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 15 N C 1.675 177.151 175.510 -0.058 0.000 1.024 15 N CA 1.441 54.453 53.050 -0.063 0.000 0.852 15 N CB -0.349 38.110 38.487 -0.048 0.000 1.003 15 N HN 0.321 nan 8.380 nan 0.000 0.424 16 A N 0.980 123.774 122.820 -0.045 0.000 1.883 16 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 16 A C 2.421 180.007 177.584 0.004 0.000 1.186 16 A CA 2.511 54.539 52.037 -0.015 0.000 0.624 16 A CB -1.266 17.731 19.000 -0.005 0.000 0.822 16 A HN 0.531 nan 8.150 nan 0.000 0.444 17 T N -2.812 111.735 114.554 -0.012 0.000 2.881 17 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 17 T C 1.841 176.412 174.700 -0.215 0.000 1.068 17 T CA 1.464 63.588 62.100 0.040 0.000 1.131 17 T CB -0.261 68.572 68.868 -0.058 0.000 0.871 17 T HN 0.301 nan 8.240 nan 0.000 0.479 18 R N 1.210 121.572 120.500 -0.231 0.000 2.235 18 R HA 0.144 4.484 4.340 -0.000 0.000 0.213 18 R C 2.157 178.243 176.300 -0.356 0.000 1.059 18 R CA 0.830 56.733 56.100 -0.327 0.000 0.997 18 R CB -0.478 29.724 30.300 -0.162 0.000 0.884 18 R HN 0.618 nan 8.270 nan 0.000 0.462 19 V N -4.179 115.604 119.914 -0.219 0.000 3.376 19 V HA 0.223 4.343 4.120 -0.000 0.000 0.313 19 V C -0.415 175.695 176.094 0.027 0.000 1.393 19 V CA -0.651 61.614 62.300 -0.059 0.000 1.125 19 V CB -0.904 30.912 31.823 -0.013 0.000 1.037 19 V HN 0.350 nan 8.190 nan 0.000 0.440 20 Y N -0.475 119.784 120.300 -0.067 0.000 3.491 20 Y HA -0.217 4.333 4.550 -0.000 0.000 0.215 20 Y C 1.154 176.965 175.900 -0.147 0.000 1.219 20 Y CA 0.673 58.593 58.100 -0.299 0.000 1.485 20 Y CB -1.969 36.198 38.460 -0.489 0.000 1.450 20 Y HN 0.381 nan 8.280 nan 0.000 0.603 21 K N 0.932 121.408 120.400 0.126 0.000 2.397 21 K HA -0.069 4.251 4.320 -0.000 0.000 0.265 21 K C 1.480 178.207 176.600 0.212 0.000 0.982 21 K CA 0.414 56.776 56.287 0.124 0.000 0.931 21 K CB 0.516 33.068 32.500 0.085 0.000 0.943 21 K HN 0.617 nan 8.250 nan 0.000 0.501 22 E N 0.732 121.030 120.200 0.164 0.000 2.021 22 E HA -0.106 4.244 4.350 -0.000 0.000 0.189 22 E C 0.672 177.400 176.600 0.214 0.000 0.980 22 E CA 0.824 57.356 56.400 0.221 0.000 0.803 22 E CB 0.291 30.096 29.700 0.175 0.000 0.766 22 E HN 0.646 nan 8.360 nan 0.000 0.449 23 S N -1.589 114.169 115.700 0.098 0.000 2.894 23 S HA 0.577 5.047 4.470 -0.000 0.000 0.298 23 S C -0.267 174.287 174.600 -0.076 0.000 1.054 23 S CA -0.019 58.129 58.200 -0.086 0.000 0.903 23 S CB 1.900 64.922 63.200 -0.295 0.000 1.356 23 S HN 0.136 nan 8.310 nan 0.000 0.626 24 T N 0.318 114.784 114.554 -0.147 0.000 3.385 24 T HA 0.296 4.646 4.350 -0.000 0.000 0.417 24 T C -2.526 172.125 174.700 -0.081 0.000 1.688 24 T CA -0.625 61.426 62.100 -0.081 0.000 1.107 24 T CB 0.590 69.430 68.868 -0.047 0.000 1.591 24 T HN 0.658 nan 8.240 nan 0.000 0.468 25 D N 1.633 122.014 120.400 -0.031 0.000 2.432 25 D HA 0.697 5.337 4.640 -0.000 0.000 0.258 25 D C -0.185 176.183 176.300 0.113 0.000 1.146 25 D CA -0.272 53.756 54.000 0.048 0.000 1.015 25 D CB 1.923 42.749 40.800 0.043 0.000 1.107 25 D HN 0.682 nan 8.370 nan 0.000 0.529 26 V N -0.280 119.759 119.914 0.208 0.000 2.882 26 V HA 0.276 4.396 4.120 -0.000 0.000 0.295 26 V C -2.978 173.090 176.094 -0.043 0.000 1.273 26 V CA -1.781 60.576 62.300 0.096 0.000 0.949 26 V CB 2.370 34.183 31.823 -0.016 0.000 1.071 26 V HN 0.240 nan 8.190 nan 0.000 0.432 27 P HA 0.199 nan 4.420 nan 0.000 0.260 27 P C -0.181 176.915 177.300 -0.340 0.000 1.172 27 P CA 0.840 63.568 63.100 -0.621 0.000 0.760 27 P CB 0.456 31.918 31.700 -0.397 0.000 0.773 28 A N 3.632 126.248 122.820 -0.340 0.000 2.425 28 A HA 0.529 4.849 4.320 -0.000 0.000 0.249 28 A C 0.310 177.824 177.584 -0.115 0.000 1.084 28 A CA 0.396 52.338 52.037 -0.159 0.000 0.781 28 A CB -0.078 18.867 19.000 -0.091 0.000 1.019 28 A HN 0.572 nan 8.150 nan 0.000 0.490 29 S N 1.613 117.270 115.700 -0.072 0.000 2.548 29 S HA 0.429 4.899 4.470 -0.000 0.000 0.278 29 S C 0.422 175.021 174.600 -0.002 0.000 1.150 29 S CA -0.766 57.418 58.200 -0.027 0.000 0.907 29 S CB 1.138 64.329 63.200 -0.014 0.000 1.108 29 S HN 0.736 nan 8.310 nan 0.000 0.459 30 R N 0.509 121.030 120.500 0.035 0.000 2.122 30 R HA -0.093 4.247 4.340 -0.000 0.000 0.236 30 R C 1.858 178.214 176.300 0.092 0.000 1.129 30 R CA 2.217 58.350 56.100 0.055 0.000 0.925 30 R CB -0.664 29.674 30.300 0.064 0.000 0.850 30 R HN 0.665 nan 8.270 nan 0.000 0.431 31 F N 2.077 121.999 119.950 -0.046 0.000 2.115 31 F HA -0.279 4.248 4.527 -0.000 0.000 0.300 31 F C 2.113 177.869 175.800 -0.074 0.000 1.092 31 F CA 1.688 59.658 58.000 -0.050 0.000 1.245 31 F CB -0.345 38.631 39.000 -0.040 0.000 0.995 31 F HN -0.106 nan 8.300 nan 0.000 0.481 32 K N -0.051 120.231 120.400 -0.197 0.000 2.057 32 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 32 K C 2.247 178.658 176.600 -0.316 0.000 1.049 32 K CA 1.694 57.780 56.287 -0.336 0.000 0.931 32 K CB -0.321 32.051 32.500 -0.214 0.000 0.714 32 K HN 0.417 nan 8.250 nan 0.000 0.440 33 E N 0.402 120.460 120.200 -0.237 0.000 2.077 33 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 33 E C 1.782 178.196 176.600 -0.309 0.000 0.989 33 E CA 1.279 57.475 56.400 -0.340 0.000 0.800 33 E CB 0.108 29.708 29.700 -0.166 0.000 0.746 33 E HN 0.156 nan 8.360 nan 0.000 0.452 34 E N 0.546 120.664 120.200 -0.137 0.000 2.118 34 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 34 E C 1.855 178.385 176.600 -0.116 0.000 0.992 34 E CA 1.161 57.527 56.400 -0.056 0.000 0.804 34 E CB -0.127 29.620 29.700 0.078 0.000 0.741 34 E HN 0.384 nan 8.360 nan 0.000 0.458 35 I N -0.193 120.238 120.570 -0.232 0.000 2.202 35 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 35 I C 2.204 178.203 176.117 -0.197 0.000 1.091 35 I CA 0.784 61.941 61.300 -0.238 0.000 1.368 35 I CB -0.321 37.457 38.000 -0.371 0.000 1.058 35 I HN 0.124 nan 8.210 nan 0.000 0.410 36 L N 0.245 121.291 121.223 -0.294 0.000 2.012 36 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 36 L C 2.808 179.593 176.870 -0.143 0.000 1.073 36 L CA 1.365 56.026 54.840 -0.299 0.000 0.748 36 L CB -0.673 40.996 42.059 -0.650 0.000 0.891 36 L HN 0.193 nan 8.230 nan 0.000 0.431 37 R N 0.155 120.570 120.500 -0.141 0.000 2.140 37 R HA -0.240 4.100 4.340 -0.000 0.000 0.250 37 R C 2.209 178.558 176.300 0.082 0.000 1.150 37 R CA 1.973 58.122 56.100 0.082 0.000 0.966 37 R CB -0.504 29.841 30.300 0.076 0.000 0.869 37 R HN 0.402 nan 8.270 nan 0.000 0.445 38 I N 0.465 121.058 120.570 0.039 0.000 2.163 38 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 38 I C 2.147 178.334 176.117 0.117 0.000 1.081 38 I CA 0.741 62.083 61.300 0.070 0.000 1.353 38 I CB -0.351 37.682 38.000 0.054 0.000 1.054 38 I HN 0.143 nan 8.210 nan 0.000 0.407 39 L N 0.997 122.285 121.223 0.108 0.000 2.051 39 L HA -0.269 4.071 4.340 -0.000 0.000 0.214 39 L C 2.833 179.818 176.870 0.191 0.000 1.076 39 L CA 2.356 57.316 54.840 0.200 0.000 0.758 39 L CB -1.931 40.184 42.059 0.094 0.000 0.890 39 L HN 0.286 nan 8.230 nan 0.000 0.433 40 A N -0.182 122.727 122.820 0.148 0.000 1.828 40 A HA -0.246 4.074 4.320 -0.000 0.000 0.215 40 A C 2.512 180.150 177.584 0.089 0.000 1.203 40 A CA 1.687 53.807 52.037 0.139 0.000 0.614 40 A CB -0.716 18.398 19.000 0.190 0.000 0.844 40 A HN 0.334 nan 8.150 nan 0.000 0.445 41 R N -0.491 120.061 120.500 0.087 0.000 2.159 41 R HA -0.225 4.115 4.340 -0.000 0.000 0.249 41 R C 1.710 178.022 176.300 0.020 0.000 1.136 41 R CA 2.086 58.219 56.100 0.054 0.000 0.951 41 R CB -0.313 30.023 30.300 0.060 0.000 0.876 41 R HN 0.498 nan 8.270 nan 0.000 0.440 42 E N -0.797 119.420 120.200 0.029 0.000 2.418 42 E HA -0.017 4.333 4.350 -0.000 0.000 0.197 42 E C 0.809 177.264 176.600 -0.241 0.000 1.026 42 E CA 0.962 57.322 56.400 -0.067 0.000 0.862 42 E CB 0.117 29.837 29.700 0.033 0.000 0.799 42 E HN 0.668 nan 8.360 nan 0.000 0.518 43 G N 0.964 109.687 108.800 -0.129 0.000 2.291 43 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.271 43 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.271 43 G C 0.254 175.020 174.900 -0.223 0.000 1.099 43 G CA 0.170 45.181 45.100 -0.149 0.000 0.919 43 G HN 0.235 nan 8.290 nan 0.000 0.496 44 F N -0.251 119.707 119.950 0.013 0.000 2.717 44 F HA 0.421 4.948 4.527 -0.000 0.000 0.297 44 F C 1.532 177.305 175.800 -0.046 0.000 1.113 44 F CA 0.439 58.432 58.000 -0.012 0.000 1.319 44 F CB 0.455 39.447 39.000 -0.013 0.000 1.097 44 F HN 0.476 nan 8.300 nan 0.000 0.595 45 I N -4.101 116.560 120.570 0.152 0.000 2.802 45 I HA 0.365 4.535 4.170 -0.000 0.000 0.298 45 I C 0.575 176.752 176.117 0.099 0.000 1.176 45 I CA -0.942 60.415 61.300 0.094 0.000 1.025 45 I CB 2.198 40.260 38.000 0.103 0.000 1.243 45 I HN -0.265 nan 8.210 nan 0.000 0.424 46 K N 2.730 123.195 120.400 0.108 0.000 2.152 46 K HA 0.213 4.533 4.320 -0.000 0.000 0.206 46 K C 0.817 177.492 176.600 0.125 0.000 1.048 46 K CA 1.307 57.656 56.287 0.102 0.000 0.933 46 K CB -0.224 32.346 32.500 0.116 0.000 0.721 46 K HN 1.010 nan 8.250 nan 0.000 0.447 47 G N -0.789 108.135 108.800 0.206 0.000 2.369 47 G HA2 0.091 4.051 3.960 -0.000 0.000 0.295 47 G HA3 0.091 4.051 3.960 -0.000 0.000 0.295 47 G C -1.669 173.457 174.900 0.376 0.000 1.298 47 G CA -0.562 44.683 45.100 0.242 0.000 0.940 47 G HN 0.182 nan 8.290 nan 0.000 0.536 48 Y N -0.984 119.422 120.300 0.176 0.000 2.857 48 Y HA 0.916 5.466 4.550 -0.000 0.000 0.318 48 Y C -0.414 175.593 175.900 0.179 0.000 1.313 48 Y CA -0.265 57.930 58.100 0.159 0.000 1.117 48 Y CB 1.699 40.192 38.460 0.054 0.000 1.344 48 Y HN 1.179 nan 8.280 nan 0.000 0.525 49 E N -0.208 120.031 120.200 0.064 0.000 2.584 49 E HA 0.353 4.703 4.350 -0.000 0.000 0.295 49 E C -1.826 174.861 176.600 0.145 0.000 1.109 49 E CA -1.186 55.185 56.400 -0.048 0.000 0.900 49 E CB 0.765 30.485 29.700 0.033 0.000 1.195 49 E HN 0.619 nan 8.360 nan 0.000 0.433 50 R N 0.347 120.922 120.500 0.124 0.000 2.827 50 R HA 0.618 4.958 4.340 -0.000 0.000 0.269 50 R C 0.115 176.483 176.300 0.112 0.000 1.048 50 R CA 0.358 56.540 56.100 0.138 0.000 1.173 50 R CB 0.697 31.063 30.300 0.110 0.000 1.070 50 R HN 0.602 nan 8.270 nan 0.000 0.498 51 V N -2.833 117.153 119.914 0.121 0.000 3.282 51 V HA 0.446 4.566 4.120 -0.000 0.000 0.295 51 V C -1.364 174.804 176.094 0.124 0.000 1.451 51 V CA -1.036 61.327 62.300 0.104 0.000 1.062 51 V CB 2.684 34.562 31.823 0.093 0.000 1.128 51 V HN 0.585 nan 8.190 nan 0.000 0.456 52 D N 0.733 121.187 120.400 0.091 0.000 2.607 52 D HA 0.481 5.121 4.640 -0.000 0.000 0.318 52 D C -0.374 175.962 176.300 0.059 0.000 1.212 52 D CA -0.065 53.996 54.000 0.101 0.000 0.861 52 D CB 1.197 42.039 40.800 0.070 0.000 1.064 52 D HN 0.598 nan 8.370 nan 0.000 0.500 53 V N 2.048 121.972 119.914 0.017 0.000 2.400 53 V HA 0.030 4.150 4.120 -0.000 0.000 0.263 53 V C 0.766 176.818 176.094 -0.069 0.000 1.026 53 V CA 0.195 62.405 62.300 -0.150 0.000 1.077 53 V CB -0.080 31.415 31.823 -0.547 0.000 1.054 53 V HN 0.620 nan 8.190 nan 0.000 0.477 54 D N 4.224 124.607 120.400 -0.029 0.000 2.775 54 D HA -0.146 4.494 4.640 -0.000 0.000 0.235 54 D C 1.161 177.486 176.300 0.040 0.000 1.120 54 D CA 1.635 55.636 54.000 0.002 0.000 0.708 54 D CB -1.165 39.629 40.800 -0.010 0.000 1.084 54 D HN 1.226 nan 8.370 nan 0.000 0.434 55 G N -0.940 107.889 108.800 0.048 0.000 2.267 55 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.257 55 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.257 55 G C 0.356 175.305 174.900 0.082 0.000 0.998 55 G CA 0.746 45.879 45.100 0.056 0.000 0.620 55 G HN 0.528 nan 8.290 nan 0.000 0.529 56 K N 1.554 122.036 120.400 0.136 0.000 2.123 56 K HA 0.606 4.926 4.320 -0.000 0.000 0.259 56 K C -2.362 174.387 176.600 0.249 0.000 0.960 56 K CA -2.297 54.096 56.287 0.178 0.000 0.872 56 K CB 1.698 34.346 32.500 0.248 0.000 1.079 56 K HN 0.097 nan 8.250 nan 0.000 0.440 57 P HA 0.131 nan 4.420 nan 0.000 0.281 57 P C -1.162 176.123 177.300 -0.024 0.000 1.286 57 P CA -0.009 63.142 63.100 0.085 0.000 0.772 57 P CB 0.415 32.122 31.700 0.011 0.000 0.862 58 Y N 2.349 122.660 120.300 0.017 0.000 2.805 58 Y HA 0.593 5.143 4.550 -0.000 0.000 0.321 58 Y C 0.418 176.332 175.900 0.024 0.000 1.203 58 Y CA -1.036 57.069 58.100 0.008 0.000 1.165 58 Y CB 1.274 39.733 38.460 -0.003 0.000 1.371 58 Y HN 0.108 nan 8.280 nan 0.000 0.564 59 L N 2.079 123.414 121.223 0.187 0.000 2.504 59 L HA 0.426 4.766 4.340 -0.000 0.000 0.265 59 L C -0.842 176.074 176.870 0.077 0.000 0.975 59 L CA -0.750 54.170 54.840 0.135 0.000 0.864 59 L CB 1.349 43.451 42.059 0.073 0.000 1.212 59 L HN 0.393 nan 8.230 nan 0.000 0.416 60 R N 2.420 122.941 120.500 0.035 0.000 2.351 60 R HA 0.248 4.588 4.340 -0.000 0.000 0.318 60 R C -0.632 175.510 176.300 -0.264 0.000 1.055 60 R CA -0.234 55.752 56.100 -0.190 0.000 0.968 60 R CB 1.144 31.266 30.300 -0.296 0.000 0.974 60 R HN 0.246 nan 8.270 nan 0.000 0.439 61 V N 6.301 126.058 119.914 -0.262 0.000 2.333 61 V HA 0.161 4.281 4.120 -0.000 0.000 0.274 61 V C -0.503 175.431 176.094 -0.267 0.000 1.028 61 V CA -0.654 61.558 62.300 -0.147 0.000 0.851 61 V CB 0.618 32.400 31.823 -0.068 0.000 1.000 61 V HN 0.505 nan 8.190 nan 0.000 0.456 62 Y N 5.333 125.678 120.300 0.076 0.000 2.452 62 Y HA 0.397 4.947 4.550 -0.000 0.000 0.348 62 Y C 0.300 176.220 175.900 0.033 0.000 0.985 62 Y CA -0.808 57.329 58.100 0.061 0.000 1.214 62 Y CB 0.577 39.070 38.460 0.056 0.000 1.136 62 Y HN 0.338 nan 8.280 nan 0.000 0.523 63 L N 3.832 125.123 121.223 0.114 0.000 2.439 63 L HA 0.398 4.738 4.340 -0.000 0.000 0.261 63 L C 0.092 176.888 176.870 -0.124 0.000 1.153 63 L CA -0.777 54.024 54.840 -0.066 0.000 0.808 63 L CB 0.728 42.689 42.059 -0.164 0.000 1.126 63 L HN 0.577 nan 8.230 nan 0.000 0.460 64 K N 1.353 121.546 120.400 -0.344 0.000 2.267 64 K HA 0.687 5.007 4.320 -0.000 0.000 0.246 64 K C -1.557 174.725 176.600 -0.531 0.000 0.954 64 K CA -0.570 55.582 56.287 -0.224 0.000 0.824 64 K CB 2.145 34.605 32.500 -0.067 0.000 1.167 64 K HN 0.290 nan 8.250 nan 0.000 0.431 65 Y N -1.245 119.113 120.300 0.097 0.000 2.625 65 Y HA 0.360 4.910 4.550 -0.000 0.000 0.338 65 Y C 0.666 176.610 175.900 0.075 0.000 1.123 65 Y CA -1.107 57.059 58.100 0.111 0.000 1.046 65 Y CB 1.395 39.967 38.460 0.186 0.000 1.299 65 Y HN 0.743 nan 8.280 nan 0.000 0.464 66 G N 0.863 109.809 108.800 0.244 0.000 2.486 66 G HA2 0.413 4.373 3.960 -0.000 0.000 0.272 66 G HA3 0.413 4.373 3.960 -0.000 0.000 0.272 66 G C -2.542 172.424 174.900 0.110 0.000 1.426 66 G CA -1.003 44.184 45.100 0.145 0.000 1.058 66 G HN 0.405 nan 8.290 nan 0.000 0.531 67 P HA 0.282 nan 4.420 nan 0.000 0.286 67 P C -0.287 177.016 177.300 0.005 0.000 1.261 67 P CA -0.730 62.391 63.100 0.034 0.000 0.821 67 P CB 1.482 33.202 31.700 0.032 0.000 1.013 68 R N 2.017 122.502 120.500 -0.025 0.000 2.758 68 R HA 0.047 4.387 4.340 -0.000 0.000 0.263 68 R C 0.400 176.684 176.300 -0.027 0.000 1.010 68 R CA 0.500 56.567 56.100 -0.055 0.000 1.114 68 R CB 0.376 30.640 30.300 -0.060 0.000 0.985 68 R HN 0.508 nan 8.270 nan 0.000 0.439 69 R N 1.177 121.659 120.500 -0.030 0.000 2.943 69 R HA 0.209 4.549 4.340 -0.000 0.000 0.246 69 R C 0.303 176.599 176.300 -0.008 0.000 1.201 69 R CA -1.072 55.023 56.100 -0.008 0.000 1.056 69 R CB 0.665 30.969 30.300 0.008 0.000 1.243 69 R HN 0.607 nan 8.270 nan 0.000 0.498 70 Q N 0.354 120.156 119.800 0.002 0.000 2.785 70 Q HA -0.033 4.307 4.340 -0.000 0.000 0.311 70 Q C 1.358 177.358 176.000 -0.000 0.000 1.199 70 Q CA 0.947 56.751 55.803 0.002 0.000 1.204 70 Q CB -0.608 28.135 28.738 0.009 0.000 2.328 70 Q HN 0.841 nan 8.270 nan 0.000 0.624 71 G N 1.918 110.720 108.800 0.003 0.000 3.765 71 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.849 71 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.849 71 G C -1.690 173.210 174.900 0.000 0.000 0.877 71 G CA 0.450 45.552 45.100 0.003 0.000 0.787 71 G HN 0.486 nan 8.290 nan 0.000 1.360 72 P HA 0.194 nan 4.420 nan 0.000 0.274 72 P C -0.355 176.947 177.300 0.004 0.000 1.246 72 P CA 0.165 63.267 63.100 0.003 0.000 0.795 72 P CB 0.555 32.259 31.700 0.006 0.000 1.006 73 D N 1.218 121.619 120.400 0.002 0.000 3.142 73 D HA -0.132 4.508 4.640 -0.000 0.000 0.221 73 D C -1.378 174.918 176.300 -0.006 0.000 1.193 73 D CA 0.060 54.062 54.000 0.003 0.000 0.900 73 D CB -0.449 40.363 40.800 0.021 0.000 0.886 73 D HN 0.298 nan 8.370 nan 0.000 0.399 74 P HA -0.006 nan 4.420 nan 0.000 0.255 74 P C 0.244 177.493 177.300 -0.084 0.000 1.301 74 P CA -0.085 62.989 63.100 -0.043 0.000 0.817 74 P CB 0.151 31.823 31.700 -0.048 0.000 1.259 75 R N 2.321 122.765 120.500 -0.093 0.000 2.585 75 R HA 0.129 4.469 4.340 -0.000 0.000 0.275 75 R C -1.848 174.381 176.300 -0.119 0.000 1.018 75 R CA -1.208 54.768 56.100 -0.207 0.000 1.072 75 R CB -0.402 29.840 30.300 -0.096 0.000 0.953 75 R HN 0.235 nan 8.270 nan 0.000 0.419 76 P HA -0.025 nan 4.420 nan 0.000 0.271 76 P C -0.620 176.786 177.300 0.175 0.000 1.218 76 P CA -0.156 62.937 63.100 -0.013 0.000 0.780 76 P CB 0.670 32.341 31.700 -0.048 0.000 0.901 77 E N 1.959 122.254 120.200 0.158 0.000 2.436 77 E HA -0.060 4.290 4.350 -0.000 0.000 0.262 77 E C -0.085 176.617 176.600 0.170 0.000 1.063 77 E CA -0.149 56.353 56.400 0.169 0.000 0.944 77 E CB 0.365 30.160 29.700 0.159 0.000 0.950 77 E HN 0.292 nan 8.360 nan 0.000 0.444 78 Q N 2.103 121.917 119.800 0.025 0.000 2.299 78 Q HA 0.101 4.441 4.340 -0.000 0.000 0.246 78 Q C 0.677 176.444 176.000 -0.388 0.000 0.935 78 Q CA -0.150 55.593 55.803 -0.101 0.000 0.887 78 Q CB 1.858 30.478 28.738 -0.196 0.000 1.223 78 Q HN 0.545 nan 8.270 nan 0.000 0.439 79 V N 1.392 121.185 119.914 -0.201 0.000 2.599 79 V HA 0.016 4.136 4.120 -0.000 0.000 0.245 79 V C 1.100 177.232 176.094 0.063 0.000 1.046 79 V CA 0.932 63.195 62.300 -0.060 0.000 1.065 79 V CB 0.187 32.017 31.823 0.012 0.000 0.703 79 V HN 0.592 nan 8.190 nan 0.000 0.464 80 I N 0.926 121.467 120.570 -0.048 0.000 2.317 80 I HA 0.203 4.373 4.170 -0.000 0.000 0.286 80 I C 0.910 176.962 176.117 -0.109 0.000 1.119 80 I CA -0.209 61.068 61.300 -0.039 0.000 1.228 80 I CB 0.387 38.289 38.000 -0.162 0.000 1.476 80 I HN 0.346 nan 8.210 nan 0.000 0.514 81 H N 1.565 120.638 119.070 0.004 0.000 2.546 81 H HA 0.008 4.564 4.556 -0.000 0.000 0.277 81 H C 0.130 175.276 175.328 -0.303 0.000 1.004 81 H CA 0.628 56.644 56.048 -0.054 0.000 1.231 81 H CB -0.267 29.573 29.762 0.130 0.000 1.382 81 H HN 0.531 nan 8.280 nan 0.000 0.580 82 H N -0.539 118.229 119.070 -0.505 0.000 3.184 82 H HA 0.286 4.842 4.556 -0.000 0.000 0.317 82 H C -1.791 173.152 175.328 -0.640 0.000 1.065 82 H CA -1.135 54.442 56.048 -0.784 0.000 1.462 82 H CB 0.108 28.822 29.762 -1.746 0.000 2.037 82 H HN 0.200 nan 8.280 nan 0.000 0.431 83 I N 5.791 125.988 120.570 -0.622 0.000 2.493 83 I HA 0.449 4.619 4.170 -0.000 0.000 0.279 83 I C -1.422 174.400 176.117 -0.492 0.000 1.045 83 I CA -0.583 60.358 61.300 -0.599 0.000 1.106 83 I CB 0.317 38.071 38.000 -0.409 0.000 1.216 83 I HN 0.582 nan 8.210 nan 0.000 0.459 84 R N 6.597 126.738 120.500 -0.599 0.000 2.445 84 R HA 0.479 4.819 4.340 -0.000 0.000 0.308 84 R C -0.681 175.501 176.300 -0.196 0.000 0.961 84 R CA -0.825 55.091 56.100 -0.307 0.000 0.862 84 R CB 1.424 31.607 30.300 -0.195 0.000 1.144 84 R HN 0.594 nan 8.270 nan 0.000 0.447 85 R N 5.009 125.433 120.500 -0.125 0.000 2.340 85 R HA 0.173 4.513 4.340 -0.000 0.000 0.300 85 R C 0.528 176.793 176.300 -0.058 0.000 1.069 85 R CA 0.153 56.198 56.100 -0.092 0.000 0.984 85 R CB 0.568 30.822 30.300 -0.077 0.000 1.003 85 R HN 0.755 nan 8.270 nan 0.000 0.459 86 I N 0.527 121.069 120.570 -0.048 0.000 4.056 86 I HA -0.018 4.152 4.170 -0.000 0.000 0.232 86 I C 0.779 176.872 176.117 -0.039 0.000 1.031 86 I CA 0.050 61.331 61.300 -0.032 0.000 1.571 86 I CB -0.465 37.524 38.000 -0.019 0.000 1.470 86 I HN 0.443 nan 8.210 nan 0.000 0.463 87 S N 2.380 118.057 115.700 -0.039 0.000 2.481 87 S HA 0.120 4.590 4.470 -0.000 0.000 0.282 87 S C -0.432 174.140 174.600 -0.047 0.000 1.243 87 S CA -0.095 58.064 58.200 -0.069 0.000 1.078 87 S CB -0.411 62.750 63.200 -0.065 0.000 0.916 87 S HN 0.143 nan 8.310 nan 0.000 0.495 88 K N 4.803 125.168 120.400 -0.059 0.000 2.340 88 K HA 0.535 4.855 4.320 -0.000 0.000 0.244 88 K C -2.967 173.610 176.600 -0.039 0.000 0.973 88 K CA -2.583 53.681 56.287 -0.037 0.000 0.828 88 K CB 0.975 33.455 32.500 -0.034 0.000 1.226 88 K HN 0.264 nan 8.250 nan 0.000 0.437 89 P HA -0.024 nan 4.420 nan 0.000 0.262 89 P C 0.024 177.309 177.300 -0.024 0.000 1.182 89 P CA 0.736 63.827 63.100 -0.015 0.000 0.761 89 P CB 0.239 31.936 31.700 -0.006 0.000 0.795 90 G N 2.867 111.651 108.800 -0.027 0.000 2.417 90 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.291 90 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.291 90 G C 0.141 175.016 174.900 -0.042 0.000 1.094 90 G CA -0.342 44.741 45.100 -0.028 0.000 1.146 90 G HN 0.650 nan 8.290 nan 0.000 0.519 91 R N -1.341 119.119 120.500 -0.066 0.000 1.960 91 R HA -0.067 4.273 4.340 -0.000 0.000 0.271 91 R C 0.428 176.640 176.300 -0.146 0.000 0.942 91 R CA -0.313 55.734 56.100 -0.089 0.000 0.592 91 R CB -1.092 29.169 30.300 -0.065 0.000 1.705 91 R HN 0.565 nan 8.270 nan 0.000 0.334 92 R N 0.010 120.380 120.500 -0.216 0.000 2.543 92 R HA 0.361 4.701 4.340 -0.000 0.000 0.277 92 R C 0.270 176.230 176.300 -0.567 0.000 1.074 92 R CA -0.290 55.571 56.100 -0.398 0.000 1.076 92 R CB 0.660 30.649 30.300 -0.518 0.000 0.993 92 R HN 0.013 nan 8.270 nan 0.000 0.459 93 V N 4.738 124.337 119.914 -0.526 0.000 2.378 93 V HA 0.365 4.485 4.120 -0.000 0.000 0.288 93 V C -0.630 175.279 176.094 -0.309 0.000 1.016 93 V CA -0.738 61.345 62.300 -0.363 0.000 0.840 93 V CB 0.616 32.351 31.823 -0.147 0.000 0.994 93 V HN 0.568 nan 8.190 nan 0.000 0.431 94 Y N 3.594 123.898 120.300 0.008 0.000 2.409 94 Y HA 0.782 5.332 4.550 -0.000 0.000 0.339 94 Y C 0.126 176.032 175.900 0.009 0.000 1.033 94 Y CA -1.362 56.742 58.100 0.007 0.000 1.094 94 Y CB 2.374 40.834 38.460 0.001 0.000 1.210 94 Y HN 0.532 nan 8.280 nan 0.000 0.456 95 V N -0.473 119.547 119.914 0.177 0.000 2.876 95 V HA 0.927 5.047 4.120 -0.000 0.000 0.312 95 V C 0.053 176.190 176.094 0.073 0.000 1.085 95 V CA -0.886 61.473 62.300 0.099 0.000 0.945 95 V CB 1.259 33.125 31.823 0.072 0.000 1.017 95 V HN 0.886 nan 8.190 nan 0.000 0.428 96 G N 0.627 109.458 108.800 0.052 0.000 2.599 96 G HA2 0.394 4.354 3.960 -0.000 0.000 0.264 96 G HA3 0.394 4.354 3.960 -0.000 0.000 0.264 96 G C 0.736 175.654 174.900 0.031 0.000 1.200 96 G CA 0.102 45.222 45.100 0.034 0.000 0.896 96 G HN 1.265 nan 8.290 nan 0.000 0.536 97 V N 0.018 119.946 119.914 0.022 0.000 2.515 97 V HA -0.071 4.049 4.120 -0.000 0.000 0.250 97 V C 2.514 178.621 176.094 0.022 0.000 1.058 97 V CA 1.979 64.292 62.300 0.022 0.000 1.064 97 V CB -0.439 31.394 31.823 0.017 0.000 0.675 97 V HN 0.735 nan 8.190 nan 0.000 0.461 98 K N -0.242 120.169 120.400 0.020 0.000 2.555 98 K HA -0.014 4.306 4.320 -0.000 0.000 0.193 98 K C 1.099 177.711 176.600 0.021 0.000 1.032 98 K CA 0.873 57.170 56.287 0.018 0.000 1.004 98 K CB 0.030 32.538 32.500 0.015 0.000 0.804 98 K HN 0.620 nan 8.250 nan 0.000 0.496 99 E N 0.542 120.757 120.200 0.026 0.000 2.558 99 E HA 0.150 4.500 4.350 -0.000 0.000 0.205 99 E C -0.367 176.254 176.600 0.034 0.000 1.006 99 E CA -0.189 56.229 56.400 0.029 0.000 0.961 99 E CB 0.506 30.226 29.700 0.033 0.000 1.044 99 E HN 0.184 nan 8.360 nan 0.000 0.465 100 I N 4.318 124.908 120.570 0.034 0.000 2.471 100 I HA 0.111 4.281 4.170 -0.000 0.000 0.286 100 I C -1.716 174.422 176.117 0.036 0.000 1.079 100 I CA -1.874 59.449 61.300 0.038 0.000 1.398 100 I CB 0.205 38.228 38.000 0.038 0.000 1.403 100 I HN -0.124 nan 8.210 nan 0.000 0.530 101 P HA 0.159 nan 4.420 nan 0.000 0.272 101 P C -0.857 176.467 177.300 0.040 0.000 1.230 101 P CA -0.430 62.694 63.100 0.040 0.000 0.788 101 P CB 0.693 32.422 31.700 0.048 0.000 0.949 102 R N 0.967 121.485 120.500 0.031 0.000 2.332 102 R HA 0.329 4.669 4.340 -0.000 0.000 0.306 102 R C -0.629 175.682 176.300 0.019 0.000 1.117 102 R CA -0.757 55.358 56.100 0.024 0.000 1.108 102 R CB 0.795 31.101 30.300 0.010 0.000 1.126 102 R HN 0.264 nan 8.270 nan 0.000 0.548 103 V N 5.675 125.613 119.914 0.040 0.000 2.400 103 V HA -0.005 4.115 4.120 -0.000 0.000 0.263 103 V C 0.652 176.711 176.094 -0.059 0.000 1.026 103 V CA -0.032 62.291 62.300 0.040 0.000 1.077 103 V CB -0.226 31.678 31.823 0.135 0.000 1.054 103 V HN 0.792 nan 8.190 nan 0.000 0.477 104 R N 4.678 125.087 120.500 -0.152 0.000 3.209 104 R HA -0.169 4.171 4.340 -0.000 0.000 0.252 104 R C 0.753 176.964 176.300 -0.149 0.000 0.958 104 R CA 0.181 56.126 56.100 -0.258 0.000 0.651 104 R CB -1.270 28.738 30.300 -0.488 0.000 1.142 104 R HN 0.854 nan 8.270 nan 0.000 0.441 105 R N -1.596 118.848 120.500 -0.092 0.000 3.701 105 R HA -0.295 4.045 4.340 -0.000 0.000 0.276 105 R C 1.339 177.614 176.300 -0.041 0.000 1.150 105 R CA 2.059 58.124 56.100 -0.058 0.000 0.763 105 R CB -2.300 27.962 30.300 -0.063 0.000 1.147 105 R HN 1.136 nan 8.270 nan 0.000 0.489 106 G N -1.452 107.329 108.800 -0.031 0.000 2.259 106 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 106 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 106 G C 0.803 175.705 174.900 0.004 0.000 1.001 106 G CA 0.075 45.173 45.100 -0.004 0.000 0.627 106 G HN 0.296 nan 8.290 nan 0.000 0.501 107 L N 1.212 122.415 121.223 -0.033 0.000 2.642 107 L HA 0.345 4.685 4.340 -0.000 0.000 0.236 107 L C 1.641 178.554 176.870 0.072 0.000 1.169 107 L CA 1.101 55.930 54.840 -0.018 0.000 0.851 107 L CB -0.534 41.470 42.059 -0.091 0.000 0.968 107 L HN 0.587 nan 8.230 nan 0.000 0.453 108 G N -0.608 108.255 108.800 0.106 0.000 2.870 108 G HA2 0.672 4.632 3.960 -0.000 0.000 0.299 108 G HA3 0.672 4.632 3.960 -0.000 0.000 0.299 108 G C -1.071 173.981 174.900 0.254 0.000 1.324 108 G CA -0.447 44.834 45.100 0.302 0.000 0.808 108 G HN 0.012 nan 8.290 nan 0.000 0.535 109 I N -3.651 117.099 120.570 0.301 0.000 3.516 109 I HA 0.977 5.147 4.170 -0.000 0.000 0.302 109 I C -0.547 175.655 176.117 0.142 0.000 1.143 109 I CA -1.630 59.790 61.300 0.199 0.000 1.003 109 I CB 2.107 40.240 38.000 0.221 0.000 1.347 109 I HN 1.008 nan 8.210 nan 0.000 0.486 110 A N 1.540 124.419 122.820 0.098 0.000 2.517 110 A HA 0.786 5.106 4.320 -0.000 0.000 0.297 110 A C -1.284 176.332 177.584 0.053 0.000 1.050 110 A CA -0.409 51.666 52.037 0.063 0.000 0.694 110 A CB 1.355 20.394 19.000 0.066 0.000 1.277 110 A HN 0.635 nan 8.150 nan 0.000 0.400 111 I N 3.858 124.447 120.570 0.031 0.000 2.420 111 I HA 0.365 4.535 4.170 -0.000 0.000 0.282 111 I C -0.498 175.653 176.117 0.056 0.000 1.019 111 I CA -0.387 60.935 61.300 0.037 0.000 1.130 111 I CB 1.142 39.144 38.000 0.003 0.000 1.262 111 I HN 0.615 nan 8.210 nan 0.000 0.454 112 L N 2.732 123.999 121.223 0.073 0.000 2.334 112 L HA 0.696 5.036 4.340 -0.000 0.000 0.270 112 L C 0.072 177.009 176.870 0.112 0.000 1.018 112 L CA -0.667 54.230 54.840 0.094 0.000 0.811 112 L CB 1.718 43.826 42.059 0.083 0.000 1.271 112 L HN 0.421 nan 8.230 nan 0.000 0.443 113 S N 0.904 116.683 115.700 0.131 0.000 2.422 113 S HA 0.541 5.011 4.470 -0.000 0.000 0.308 113 S C -0.080 174.547 174.600 0.045 0.000 1.097 113 S CA -0.344 57.924 58.200 0.113 0.000 1.099 113 S CB 0.448 63.715 63.200 0.112 0.000 0.976 113 S HN 0.863 nan 8.310 nan 0.000 0.471 114 T N 1.331 115.903 114.554 0.029 0.000 2.948 114 T HA 0.414 4.764 4.350 -0.000 0.000 0.285 114 T C 1.428 176.115 174.700 -0.021 0.000 1.019 114 T CA -0.144 61.956 62.100 0.001 0.000 1.013 114 T CB 1.116 69.991 68.868 0.012 0.000 1.117 114 T HN 0.686 nan 8.240 nan 0.000 0.533 115 S N -0.273 115.406 115.700 -0.035 0.000 2.537 115 S HA -0.039 4.431 4.470 -0.000 0.000 0.240 115 S C 1.165 175.751 174.600 -0.024 0.000 0.981 115 S CA 0.460 58.635 58.200 -0.041 0.000 0.948 115 S CB -0.591 62.581 63.200 -0.046 0.000 0.759 115 S HN 0.749 nan 8.310 nan 0.000 0.531 116 K N 1.109 121.503 120.400 -0.010 0.000 2.399 116 K HA 0.407 4.727 4.320 -0.000 0.000 0.204 116 K C 0.687 177.293 176.600 0.010 0.000 1.023 116 K CA 0.243 56.530 56.287 -0.000 0.000 1.127 116 K CB 0.491 32.994 32.500 0.004 0.000 0.856 116 K HN 0.532 nan 8.250 nan 0.000 0.514 117 G N 0.397 109.203 108.800 0.010 0.000 2.592 117 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.684 117 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.684 117 G C -0.772 174.160 174.900 0.054 0.000 1.291 117 G CA -1.065 44.053 45.100 0.030 0.000 0.891 117 G HN -0.065 nan 8.290 nan 0.000 0.544 118 V N 0.853 120.820 119.914 0.088 0.000 2.508 118 V HA 0.598 4.718 4.120 -0.000 0.000 0.281 118 V C 0.851 176.992 176.094 0.079 0.000 1.041 118 V CA 0.558 62.928 62.300 0.117 0.000 1.016 118 V CB 0.021 31.949 31.823 0.175 0.000 0.984 118 V HN 1.036 nan 8.190 nan 0.000 0.478 119 L N 2.374 123.640 121.223 0.071 0.000 2.465 119 L HA 0.753 5.093 4.340 -0.000 0.000 0.257 119 L C 0.148 177.053 176.870 0.059 0.000 0.988 119 L CA -0.984 53.891 54.840 0.058 0.000 0.827 119 L CB 2.027 44.115 42.059 0.049 0.000 1.397 119 L HN 0.570 nan 8.230 nan 0.000 0.410 120 T N -3.138 111.452 114.554 0.059 0.000 2.856 120 T HA 0.060 4.410 4.350 -0.000 0.000 0.306 120 T C 0.957 175.692 174.700 0.059 0.000 1.062 120 T CA 0.234 62.374 62.100 0.066 0.000 1.083 120 T CB 0.635 69.549 68.868 0.076 0.000 0.984 120 T HN 0.859 nan 8.240 nan 0.000 0.542 121 D N 2.220 122.657 120.400 0.062 0.000 2.133 121 D HA -0.272 4.368 4.640 -0.000 0.000 0.195 121 D C 1.906 178.233 176.300 0.045 0.000 0.997 121 D CA 1.309 55.341 54.000 0.054 0.000 0.840 121 D CB -0.232 40.602 40.800 0.057 0.000 0.947 121 D HN 0.680 nan 8.370 nan 0.000 0.452 122 R N 1.385 121.913 120.500 0.046 0.000 2.073 122 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 122 R C 2.223 178.543 176.300 0.033 0.000 1.134 122 R CA 1.085 57.207 56.100 0.036 0.000 0.952 122 R CB -1.062 29.259 30.300 0.036 0.000 0.850 122 R HN 0.403 nan 8.270 nan 0.000 0.433 123 E N 1.542 121.765 120.200 0.037 0.000 2.023 123 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 123 E C 2.247 178.866 176.600 0.031 0.000 1.003 123 E CA 1.383 57.803 56.400 0.033 0.000 0.809 123 E CB -0.305 29.418 29.700 0.038 0.000 0.755 123 E HN 0.422 nan 8.360 nan 0.000 0.449 124 A N 1.639 124.480 122.820 0.035 0.000 1.917 124 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 124 A C 2.135 179.735 177.584 0.026 0.000 1.182 124 A CA 1.749 53.805 52.037 0.031 0.000 0.633 124 A CB -0.566 18.456 19.000 0.037 0.000 0.819 124 A HN 0.089 nan 8.150 nan 0.000 0.448 125 R N -0.729 119.787 120.500 0.027 0.000 2.073 125 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 125 R C 2.433 178.744 176.300 0.019 0.000 1.134 125 R CA 1.878 57.992 56.100 0.022 0.000 0.952 125 R CB -0.265 30.048 30.300 0.023 0.000 0.850 125 R HN 0.647 nan 8.270 nan 0.000 0.433 126 K N 0.780 121.192 120.400 0.019 0.000 1.991 126 K HA -0.140 4.180 4.320 -0.000 0.000 0.212 126 K C 1.829 178.437 176.600 0.015 0.000 1.049 126 K CA 1.390 57.686 56.287 0.016 0.000 0.932 126 K CB -0.223 32.288 32.500 0.017 0.000 0.717 126 K HN 0.119 nan 8.250 nan 0.000 0.441 127 L N 0.768 122.001 121.223 0.016 0.000 2.642 127 L HA -0.023 4.317 4.340 -0.000 0.000 0.236 127 L C 0.642 177.519 176.870 0.011 0.000 1.169 127 L CA 0.635 55.483 54.840 0.014 0.000 0.851 127 L CB -0.497 41.572 42.059 0.016 0.000 0.968 127 L HN 0.682 nan 8.230 nan 0.000 0.453 128 G N 0.594 109.401 108.800 0.012 0.000 2.323 128 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.292 128 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.292 128 G C 0.030 174.936 174.900 0.009 0.000 1.040 128 G CA 0.526 45.632 45.100 0.010 0.000 0.942 128 G HN 0.425 nan 8.290 nan 0.000 0.506 129 V N -3.398 116.523 119.914 0.012 0.000 3.114 129 V HA 1.056 5.176 4.120 -0.000 0.000 0.308 129 V C 0.498 176.601 176.094 0.016 0.000 1.168 129 V CA -0.008 62.297 62.300 0.009 0.000 1.015 129 V CB 1.915 33.741 31.823 0.005 0.000 1.050 129 V HN 1.302 nan 8.190 nan 0.000 0.433 130 G N -0.512 108.295 108.800 0.013 0.000 3.016 130 G HA2 0.989 4.949 3.960 -0.000 0.000 0.270 130 G HA3 0.989 4.949 3.960 -0.000 0.000 0.270 130 G C -0.086 174.826 174.900 0.020 0.000 1.352 130 G CA -0.374 44.741 45.100 0.025 0.000 1.060 130 G HN 1.930 nan 8.290 nan 0.000 0.538 131 G N -1.536 107.289 108.800 0.043 0.000 2.392 131 G HA2 0.361 4.321 3.960 -0.000 0.000 0.260 131 G HA3 0.361 4.321 3.960 -0.000 0.000 0.260 131 G C -1.357 173.630 174.900 0.145 0.000 1.226 131 G CA -0.528 44.596 45.100 0.040 0.000 0.913 131 G HN 0.667 nan 8.290 nan 0.000 0.483 132 E N 0.378 120.692 120.200 0.189 0.000 2.217 132 E HA 0.322 4.672 4.350 -0.000 0.000 0.279 132 E C -0.103 176.605 176.600 0.180 0.000 1.068 132 E CA -0.446 56.155 56.400 0.335 0.000 0.882 132 E CB 0.699 30.614 29.700 0.358 0.000 1.039 132 E HN 0.399 nan 8.360 nan 0.000 0.418 133 L N 7.419 128.721 121.223 0.131 0.000 2.462 133 L HA 0.093 4.433 4.340 -0.000 0.000 0.283 133 L C 0.966 177.871 176.870 0.059 0.000 1.166 133 L CA -0.148 54.739 54.840 0.077 0.000 0.964 133 L CB 0.167 42.256 42.059 0.050 0.000 1.294 133 L HN 0.823 nan 8.230 nan 0.000 0.449 134 I N 3.554 124.170 120.570 0.076 0.000 2.252 134 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 134 I C 0.938 177.053 176.117 -0.005 0.000 1.102 134 I CA 0.677 62.015 61.300 0.063 0.000 1.385 134 I CB -0.252 37.805 38.000 0.096 0.000 1.064 134 I HN 0.748 nan 8.210 nan 0.000 0.414 135 C N -0.602 118.683 119.300 -0.025 0.000 3.037 135 C HA 0.451 4.911 4.460 -0.000 0.000 0.335 135 C C -1.335 173.609 174.990 -0.076 0.000 1.333 135 C CA -1.192 57.781 59.018 -0.074 0.000 1.211 135 C CB 0.983 28.647 27.740 -0.126 0.000 1.377 135 C HN 0.475 nan 8.230 nan 0.000 0.451 136 E N 0.993 121.113 120.200 -0.133 0.000 2.288 136 E HA 0.843 5.193 4.350 -0.000 0.000 0.268 136 E C -1.473 174.964 176.600 -0.273 0.000 0.885 136 E CA -0.786 55.553 56.400 -0.102 0.000 0.767 136 E CB 2.335 32.039 29.700 0.007 0.000 1.220 136 E HN 0.857 nan 8.360 nan 0.000 0.427 137 V N 2.652 122.454 119.914 -0.187 0.000 2.841 137 V HA 0.636 4.756 4.120 -0.000 0.000 0.310 137 V C -0.761 175.281 176.094 -0.086 0.000 1.090 137 V CA -0.595 61.458 62.300 -0.412 0.000 0.930 137 V CB 1.397 32.816 31.823 -0.674 0.000 1.014 137 V HN 0.913 nan 8.190 nan 0.000 0.425 138 W N 0.000 121.176 121.300 -0.206 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.446 57.345 0.168 0.000 1.226 138 W CB 0.000 29.565 29.460 0.174 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535