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 1j5e_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 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N 2.204 123.421 121.223 -0.011 0.000 2.356 2 L HA 0.190 4.530 4.340 -0.000 0.000 0.282 2 L C 1.239 178.101 176.870 -0.014 0.000 1.132 2 L CA 0.196 55.027 54.840 -0.015 0.000 0.923 2 L CB 0.922 42.969 42.059 -0.020 0.000 1.278 2 L HN 0.981 nan 8.230 nan 0.000 0.436 3 T N 1.492 116.037 114.554 -0.014 0.000 2.720 3 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 3 T C 0.674 175.367 174.700 -0.012 0.000 1.037 3 T CA 1.391 63.484 62.100 -0.012 0.000 1.144 3 T CB 0.066 68.925 68.868 -0.014 0.000 0.864 3 T HN 0.537 nan 8.240 nan 0.000 0.444 4 D N -0.147 120.243 120.400 -0.017 0.000 2.346 4 D HA 0.341 4.981 4.640 -0.000 0.000 0.255 4 D C -2.234 174.052 176.300 -0.023 0.000 1.276 4 D CA -2.072 51.919 54.000 -0.014 0.000 0.941 4 D CB 1.807 42.594 40.800 -0.021 0.000 1.199 4 D HN 0.035 nan 8.370 nan 0.000 0.537 5 P HA -0.112 nan 4.420 nan 0.000 0.216 5 P C 1.779 179.043 177.300 -0.059 0.000 1.153 5 P CA 0.554 63.634 63.100 -0.033 0.000 0.858 5 P CB 0.461 32.154 31.700 -0.011 0.000 0.789 6 I N -0.548 119.993 120.570 -0.047 0.000 2.179 6 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 6 I C 2.194 178.243 176.117 -0.114 0.000 1.088 6 I CA 1.703 62.936 61.300 -0.111 0.000 1.357 6 I CB -1.897 36.052 38.000 -0.085 0.000 1.051 6 I HN -0.090 nan 8.210 nan 0.000 0.409 7 A N 0.345 123.117 122.820 -0.080 0.000 1.969 7 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 7 A C 2.095 179.624 177.584 -0.091 0.000 1.169 7 A CA 1.917 53.902 52.037 -0.088 0.000 0.635 7 A CB -0.781 18.179 19.000 -0.068 0.000 0.810 7 A HN 0.436 nan 8.150 nan 0.000 0.445 8 D N -0.810 119.543 120.400 -0.078 0.000 2.144 8 D HA -0.198 4.442 4.640 -0.000 0.000 0.199 8 D C 1.902 178.149 176.300 -0.088 0.000 0.984 8 D CA 1.689 55.645 54.000 -0.073 0.000 0.834 8 D CB -0.177 40.587 40.800 -0.060 0.000 0.955 8 D HN 0.465 nan 8.370 nan 0.000 0.465 9 M N -0.396 119.139 119.600 -0.109 0.000 2.156 9 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 9 M C 1.752 177.969 176.300 -0.138 0.000 1.067 9 M CA 1.138 56.363 55.300 -0.125 0.000 1.131 9 M CB -0.001 32.505 32.600 -0.157 0.000 1.368 9 M HN 0.095 nan 8.290 nan 0.000 0.416 10 L N -0.693 120.438 121.223 -0.153 0.000 2.131 10 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 10 L C 2.250 179.022 176.870 -0.163 0.000 1.092 10 L CA 1.389 56.124 54.840 -0.175 0.000 0.759 10 L CB -1.316 40.629 42.059 -0.191 0.000 0.903 10 L HN 0.341 nan 8.230 nan 0.000 0.435 11 T N -0.712 113.760 114.554 -0.135 0.000 2.770 11 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 11 T C 2.052 176.691 174.700 -0.102 0.000 1.039 11 T CA 0.813 62.841 62.100 -0.120 0.000 1.142 11 T CB -0.092 68.718 68.868 -0.097 0.000 0.868 11 T HN 0.260 nan 8.240 nan 0.000 0.435 12 R N 0.570 121.016 120.500 -0.088 0.000 2.096 12 R HA -0.076 4.264 4.340 -0.000 0.000 0.240 12 R C 2.399 178.651 176.300 -0.080 0.000 1.139 12 R CA 1.420 57.478 56.100 -0.070 0.000 0.952 12 R CB -0.704 29.561 30.300 -0.058 0.000 0.854 12 R HN 0.419 nan 8.270 nan 0.000 0.436 13 I N 0.083 120.592 120.570 -0.102 0.000 2.202 13 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 13 I C 2.876 178.918 176.117 -0.125 0.000 1.091 13 I CA 1.178 62.411 61.300 -0.113 0.000 1.368 13 I CB -0.344 37.573 38.000 -0.138 0.000 1.058 13 I HN 0.170 nan 8.210 nan 0.000 0.410 14 R N 1.103 121.515 120.500 -0.147 0.000 2.083 14 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 14 R C 2.157 178.383 176.300 -0.123 0.000 1.137 14 R CA 1.836 57.842 56.100 -0.158 0.000 0.951 14 R CB -0.166 30.026 30.300 -0.180 0.000 0.851 14 R HN 0.372 nan 8.270 nan 0.000 0.434 15 N N 0.545 119.185 118.700 -0.100 0.000 2.084 15 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 15 N C 1.654 177.124 175.510 -0.066 0.000 1.030 15 N CA 1.648 54.651 53.050 -0.077 0.000 0.849 15 N CB -0.486 37.965 38.487 -0.061 0.000 1.012 15 N HN 0.317 nan 8.380 nan 0.000 0.423 16 A N 0.730 123.517 122.820 -0.056 0.000 1.877 16 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 16 A C 2.415 179.987 177.584 -0.020 0.000 1.186 16 A CA 2.512 54.533 52.037 -0.027 0.000 0.620 16 A CB -1.322 17.669 19.000 -0.015 0.000 0.822 16 A HN 0.538 nan 8.150 nan 0.000 0.443 17 T N -2.375 112.157 114.554 -0.037 0.000 2.759 17 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 17 T C 1.874 176.427 174.700 -0.245 0.000 1.042 17 T CA 1.558 63.654 62.100 -0.007 0.000 1.140 17 T CB -0.346 68.471 68.868 -0.085 0.000 0.864 17 T HN 0.288 nan 8.240 nan 0.000 0.455 18 R N 1.297 121.665 120.500 -0.219 0.000 2.193 18 R HA 0.071 4.411 4.340 -0.000 0.000 0.229 18 R C 2.183 178.338 176.300 -0.242 0.000 1.110 18 R CA 0.990 56.937 56.100 -0.256 0.000 0.988 18 R CB -0.802 29.423 30.300 -0.125 0.000 0.871 18 R HN 0.664 nan 8.270 nan 0.000 0.458 19 V N -4.835 114.987 119.914 -0.153 0.000 3.427 19 V HA 0.243 4.363 4.120 -0.000 0.000 0.305 19 V C -0.383 175.779 176.094 0.113 0.000 1.412 19 V CA -0.684 61.629 62.300 0.023 0.000 1.086 19 V CB -0.964 30.874 31.823 0.026 0.000 0.964 19 V HN 0.336 nan 8.190 nan 0.000 0.439 20 Y N -0.223 120.029 120.300 -0.081 0.000 3.689 20 Y HA -0.189 4.361 4.550 -0.000 0.000 0.221 20 Y C 0.875 176.692 175.900 -0.139 0.000 1.247 20 Y CA 0.276 58.186 58.100 -0.316 0.000 1.671 20 Y CB -1.953 36.208 38.460 -0.499 0.000 1.521 20 Y HN 0.366 nan 8.280 nan 0.000 0.632 21 K N 0.983 121.454 120.400 0.119 0.000 2.380 21 K HA 0.031 4.351 4.320 -0.000 0.000 0.267 21 K C 1.315 178.045 176.600 0.215 0.000 0.990 21 K CA 0.068 56.427 56.287 0.120 0.000 0.946 21 K CB 0.818 33.363 32.500 0.075 0.000 0.937 21 K HN 0.587 nan 8.250 nan 0.000 0.491 22 E N 0.963 121.265 120.200 0.170 0.000 2.021 22 E HA -0.098 4.252 4.350 -0.000 0.000 0.189 22 E C 0.790 177.505 176.600 0.192 0.000 0.980 22 E CA 0.702 57.240 56.400 0.231 0.000 0.803 22 E CB 0.276 30.088 29.700 0.186 0.000 0.766 22 E HN 0.553 nan 8.360 nan 0.000 0.449 23 S N -1.432 114.318 115.700 0.083 0.000 2.521 23 S HA 0.379 4.849 4.470 -0.000 0.000 0.278 23 S C -0.542 174.002 174.600 -0.092 0.000 1.140 23 S CA 0.235 58.366 58.200 -0.115 0.000 1.028 23 S CB 1.482 64.591 63.200 -0.151 0.000 1.203 23 S HN 0.228 nan 8.310 nan 0.000 0.491 24 T N 1.217 115.684 114.554 -0.144 0.000 3.633 24 T HA 0.210 4.560 4.350 -0.000 0.000 0.441 24 T C -2.650 172.004 174.700 -0.076 0.000 1.224 24 T CA -0.642 61.410 62.100 -0.080 0.000 1.054 24 T CB -0.234 68.600 68.868 -0.056 0.000 1.388 24 T HN 0.530 nan 8.240 nan 0.000 0.430 25 D N 2.162 122.549 120.400 -0.022 0.000 2.193 25 D HA 0.652 5.292 4.640 -0.000 0.000 0.249 25 D C -0.039 176.344 176.300 0.138 0.000 1.034 25 D CA -0.060 53.981 54.000 0.069 0.000 0.902 25 D CB 1.933 42.771 40.800 0.064 0.000 1.182 25 D HN 0.695 nan 8.370 nan 0.000 0.436 26 V N 0.011 120.027 119.914 0.171 0.000 2.777 26 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 26 V C -2.985 173.021 176.094 -0.147 0.000 1.112 26 V CA -2.408 59.914 62.300 0.037 0.000 0.917 26 V CB 2.417 34.205 31.823 -0.058 0.000 1.018 26 V HN 0.266 nan 8.190 nan 0.000 0.426 27 P HA 0.205 nan 4.420 nan 0.000 0.261 27 P C -0.091 176.968 177.300 -0.402 0.000 1.173 27 P CA 0.791 63.393 63.100 -0.829 0.000 0.760 27 P CB 0.451 31.825 31.700 -0.542 0.000 0.783 28 A N 3.502 126.116 122.820 -0.344 0.000 2.388 28 A HA 0.533 4.853 4.320 -0.000 0.000 0.257 28 A C 0.279 177.796 177.584 -0.111 0.000 1.095 28 A CA 0.268 52.211 52.037 -0.155 0.000 0.791 28 A CB -0.060 18.898 19.000 -0.069 0.000 1.029 28 A HN 0.559 nan 8.150 nan 0.000 0.489 29 S N 1.994 117.652 115.700 -0.070 0.000 2.543 29 S HA 0.475 4.945 4.470 -0.000 0.000 0.271 29 S C 0.659 175.266 174.600 0.013 0.000 1.148 29 S CA -0.907 57.282 58.200 -0.020 0.000 0.914 29 S CB 1.395 64.593 63.200 -0.004 0.000 1.096 29 S HN 0.632 nan 8.310 nan 0.000 0.471 30 R N 0.845 121.373 120.500 0.047 0.000 2.136 30 R HA -0.123 4.217 4.340 -0.000 0.000 0.242 30 R C 1.729 178.098 176.300 0.116 0.000 1.131 30 R CA 2.103 58.245 56.100 0.070 0.000 0.937 30 R CB -1.288 29.055 30.300 0.072 0.000 0.863 30 R HN 0.758 nan 8.270 nan 0.000 0.435 31 F N 1.952 121.879 119.950 -0.039 0.000 2.091 31 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 31 F C 2.169 177.928 175.800 -0.068 0.000 1.103 31 F CA 1.653 59.627 58.000 -0.043 0.000 1.228 31 F CB -0.366 38.611 39.000 -0.038 0.000 0.984 31 F HN -0.038 nan 8.300 nan 0.000 0.477 32 K N -0.165 120.134 120.400 -0.169 0.000 2.097 32 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 32 K C 2.160 178.575 176.600 -0.307 0.000 1.049 32 K CA 1.595 57.689 56.287 -0.322 0.000 0.933 32 K CB -0.294 32.073 32.500 -0.223 0.000 0.717 32 K HN 0.413 nan 8.250 nan 0.000 0.442 33 E N 0.720 120.792 120.200 -0.214 0.000 2.106 33 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 33 E C 1.664 178.140 176.600 -0.207 0.000 0.984 33 E CA 0.923 57.162 56.400 -0.268 0.000 0.806 33 E CB 0.255 29.909 29.700 -0.077 0.000 0.750 33 E HN 0.158 nan 8.360 nan 0.000 0.458 34 E N 0.578 120.724 120.200 -0.090 0.000 2.085 34 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 34 E C 2.182 178.727 176.600 -0.093 0.000 0.994 34 E CA 1.024 57.410 56.400 -0.023 0.000 0.801 34 E CB -0.184 29.577 29.700 0.101 0.000 0.743 34 E HN 0.479 nan 8.360 nan 0.000 0.453 35 I N 0.681 121.117 120.570 -0.223 0.000 2.202 35 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 35 I C 2.509 178.516 176.117 -0.183 0.000 1.091 35 I CA 0.773 61.935 61.300 -0.231 0.000 1.368 35 I CB -0.392 37.381 38.000 -0.379 0.000 1.058 35 I HN 0.043 nan 8.210 nan 0.000 0.410 36 L N 0.316 121.368 121.223 -0.286 0.000 2.081 36 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 36 L C 2.798 179.605 176.870 -0.105 0.000 1.080 36 L CA 1.316 55.972 54.840 -0.307 0.000 0.754 36 L CB -0.650 40.951 42.059 -0.763 0.000 0.893 36 L HN 0.218 nan 8.230 nan 0.000 0.433 37 R N -0.067 120.401 120.500 -0.054 0.000 2.096 37 R HA -0.217 4.123 4.340 -0.000 0.000 0.240 37 R C 2.209 178.568 176.300 0.099 0.000 1.139 37 R CA 1.771 57.946 56.100 0.124 0.000 0.952 37 R CB -0.341 30.021 30.300 0.103 0.000 0.854 37 R HN 0.234 nan 8.270 nan 0.000 0.436 38 I N 0.449 121.053 120.570 0.056 0.000 2.202 38 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 38 I C 2.103 178.295 176.117 0.124 0.000 1.091 38 I CA 0.953 62.301 61.300 0.080 0.000 1.368 38 I CB -0.440 37.600 38.000 0.066 0.000 1.058 38 I HN 0.123 nan 8.210 nan 0.000 0.410 39 L N 0.404 121.693 121.223 0.110 0.000 2.051 39 L HA -0.269 4.071 4.340 -0.000 0.000 0.214 39 L C 2.613 179.605 176.870 0.202 0.000 1.076 39 L CA 2.363 57.316 54.840 0.189 0.000 0.758 39 L CB -1.942 40.163 42.059 0.076 0.000 0.890 39 L HN 0.322 nan 8.230 nan 0.000 0.433 40 A N -0.599 122.315 122.820 0.156 0.000 1.840 40 A HA -0.210 4.110 4.320 -0.000 0.000 0.214 40 A C 2.515 180.148 177.584 0.082 0.000 1.198 40 A CA 1.397 53.517 52.037 0.138 0.000 0.608 40 A CB -0.600 18.508 19.000 0.180 0.000 0.839 40 A HN 0.302 nan 8.150 nan 0.000 0.443 41 R N -0.358 120.191 120.500 0.082 0.000 2.113 41 R HA -0.184 4.156 4.340 -0.000 0.000 0.244 41 R C 1.356 177.662 176.300 0.009 0.000 1.142 41 R CA 1.823 57.950 56.100 0.046 0.000 0.953 41 R CB -0.232 30.101 30.300 0.055 0.000 0.860 41 R HN 0.413 nan 8.270 nan 0.000 0.438 42 E N -0.629 119.584 120.200 0.021 0.000 2.516 42 E HA -0.012 4.338 4.350 -0.000 0.000 0.199 42 E C 0.834 177.257 176.600 -0.296 0.000 1.069 42 E CA 0.856 57.206 56.400 -0.084 0.000 0.876 42 E CB 0.105 29.828 29.700 0.038 0.000 0.843 42 E HN 0.656 nan 8.360 nan 0.000 0.530 43 G N 0.838 109.545 108.800 -0.154 0.000 2.176 43 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.252 43 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.252 43 G C 0.521 175.299 174.900 -0.203 0.000 1.024 43 G CA 0.348 45.346 45.100 -0.169 0.000 0.755 43 G HN 0.290 nan 8.290 nan 0.000 0.507 44 F N 0.185 120.145 119.950 0.016 0.000 2.569 44 F HA 0.376 4.903 4.527 -0.000 0.000 0.295 44 F C 1.678 177.455 175.800 -0.038 0.000 1.115 44 F CA 0.775 58.772 58.000 -0.006 0.000 1.450 44 F CB 0.276 39.271 39.000 -0.008 0.000 1.107 44 F HN 0.467 nan 8.300 nan 0.000 0.563 45 I N -4.116 116.546 120.570 0.153 0.000 2.656 45 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 45 I C 0.729 176.905 176.117 0.098 0.000 1.144 45 I CA -0.958 60.399 61.300 0.094 0.000 1.038 45 I CB 2.128 40.191 38.000 0.105 0.000 1.244 45 I HN -0.266 nan 8.210 nan 0.000 0.420 46 K N 3.145 123.601 120.400 0.094 0.000 2.173 46 K HA 0.055 4.375 4.320 -0.000 0.000 0.207 46 K C 0.841 177.508 176.600 0.111 0.000 1.046 46 K CA 1.583 57.925 56.287 0.092 0.000 0.929 46 K CB -0.235 32.331 32.500 0.111 0.000 0.720 46 K HN 1.042 nan 8.250 nan 0.000 0.453 47 G N -0.829 108.088 108.800 0.194 0.000 2.362 47 G HA2 0.179 4.139 3.960 -0.000 0.000 0.288 47 G HA3 0.179 4.139 3.960 -0.000 0.000 0.288 47 G C -1.915 173.208 174.900 0.371 0.000 1.305 47 G CA -0.521 44.708 45.100 0.216 0.000 0.910 47 G HN 0.194 nan 8.290 nan 0.000 0.518 48 Y N -1.124 119.297 120.300 0.202 0.000 2.670 48 Y HA 0.860 5.410 4.550 -0.000 0.000 0.334 48 Y C -0.841 175.175 175.900 0.192 0.000 1.185 48 Y CA -0.546 57.672 58.100 0.196 0.000 1.053 48 Y CB 1.552 40.051 38.460 0.065 0.000 1.298 48 Y HN 1.110 nan 8.280 nan 0.000 0.459 49 E N 0.660 120.952 120.200 0.154 0.000 2.363 49 E HA 0.462 4.812 4.350 -0.000 0.000 0.281 49 E C -1.673 175.033 176.600 0.177 0.000 0.953 49 E CA -1.268 55.150 56.400 0.031 0.000 0.778 49 E CB 1.793 31.540 29.700 0.077 0.000 1.220 49 E HN 0.745 nan 8.360 nan 0.000 0.431 50 R N 0.934 121.521 120.500 0.144 0.000 2.679 50 R HA 0.444 4.784 4.340 -0.000 0.000 0.268 50 R C -0.507 175.866 176.300 0.122 0.000 1.044 50 R CA 0.007 56.197 56.100 0.149 0.000 1.105 50 R CB 0.806 31.176 30.300 0.115 0.000 0.989 50 R HN 0.391 nan 8.270 nan 0.000 0.447 51 V N 1.435 121.428 119.914 0.132 0.000 3.204 51 V HA 0.130 4.250 4.120 -0.000 0.000 0.298 51 V C -1.514 174.656 176.094 0.127 0.000 1.328 51 V CA -0.859 61.507 62.300 0.110 0.000 1.035 51 V CB 2.852 34.734 31.823 0.098 0.000 1.095 51 V HN 0.707 nan 8.190 nan 0.000 0.442 52 D N 1.094 121.544 120.400 0.083 0.000 2.425 52 D HA 0.596 5.236 4.640 -0.000 0.000 0.240 52 D C -0.904 175.401 176.300 0.008 0.000 1.080 52 D CA 0.017 54.068 54.000 0.085 0.000 0.836 52 D CB 1.959 42.797 40.800 0.063 0.000 1.125 52 D HN 0.231 nan 8.370 nan 0.000 0.525 53 V N 3.185 123.070 119.914 -0.048 0.000 2.347 53 V HA 0.193 4.313 4.120 -0.000 0.000 0.280 53 V C 0.423 176.446 176.094 -0.118 0.000 1.021 53 V CA -0.493 61.666 62.300 -0.235 0.000 0.847 53 V CB 1.404 32.774 31.823 -0.754 0.000 0.990 53 V HN 0.786 nan 8.190 nan 0.000 0.444 54 D N 4.350 124.706 120.400 -0.073 0.000 3.059 54 D HA -0.205 4.435 4.640 -0.000 0.000 0.220 54 D C 1.174 177.483 176.300 0.015 0.000 1.169 54 D CA 2.218 56.202 54.000 -0.026 0.000 0.902 54 D CB -1.055 39.729 40.800 -0.027 0.000 1.116 54 D HN 1.334 nan 8.370 nan 0.000 0.417 55 G N -1.502 107.314 108.800 0.027 0.000 2.254 55 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.225 55 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.225 55 G C 0.246 175.193 174.900 0.080 0.000 1.003 55 G CA 0.356 45.483 45.100 0.045 0.000 0.622 55 G HN 0.519 nan 8.290 nan 0.000 0.507 56 K N 2.105 122.584 120.400 0.132 0.000 2.110 56 K HA 0.593 4.913 4.320 -0.000 0.000 0.263 56 K C -2.266 174.514 176.600 0.300 0.000 0.975 56 K CA -2.210 54.192 56.287 0.191 0.000 0.895 56 K CB 1.483 34.120 32.500 0.228 0.000 1.060 56 K HN 0.110 nan 8.250 nan 0.000 0.448 57 P HA 0.017 nan 4.420 nan 0.000 0.267 57 P C -1.172 176.189 177.300 0.101 0.000 1.205 57 P CA 0.254 63.441 63.100 0.146 0.000 0.765 57 P CB 0.355 32.079 31.700 0.040 0.000 0.828 58 Y N 1.045 121.356 120.300 0.019 0.000 2.644 58 Y HA 0.489 5.039 4.550 -0.000 0.000 0.338 58 Y C 0.051 175.968 175.900 0.028 0.000 1.119 58 Y CA -0.961 57.145 58.100 0.010 0.000 1.060 58 Y CB 1.738 40.198 38.460 -0.001 0.000 1.294 58 Y HN 0.113 nan 8.280 nan 0.000 0.472 59 L N 2.974 124.291 121.223 0.157 0.000 2.342 59 L HA 0.532 4.872 4.340 -0.000 0.000 0.276 59 L C -0.473 176.460 176.870 0.105 0.000 0.997 59 L CA -0.953 53.971 54.840 0.141 0.000 0.838 59 L CB 1.162 43.249 42.059 0.046 0.000 1.224 59 L HN 0.406 nan 8.230 nan 0.000 0.416 60 R N 2.313 122.864 120.500 0.084 0.000 2.442 60 R HA 0.327 4.667 4.340 -0.000 0.000 0.291 60 R C -0.683 175.519 176.300 -0.163 0.000 1.069 60 R CA -0.314 55.715 56.100 -0.117 0.000 1.022 60 R CB 1.415 31.577 30.300 -0.229 0.000 0.976 60 R HN 0.279 nan 8.270 nan 0.000 0.443 61 V N 5.867 125.634 119.914 -0.244 0.000 2.334 61 V HA 0.199 4.319 4.120 -0.000 0.000 0.281 61 V C -0.637 175.294 176.094 -0.272 0.000 1.016 61 V CA -0.796 61.422 62.300 -0.137 0.000 0.832 61 V CB 0.886 32.665 31.823 -0.072 0.000 0.999 61 V HN 0.525 nan 8.190 nan 0.000 0.439 62 Y N 5.160 125.510 120.300 0.084 0.000 2.539 62 Y HA 0.372 4.922 4.550 -0.000 0.000 0.352 62 Y C 0.255 176.171 175.900 0.026 0.000 1.004 62 Y CA -0.652 57.483 58.100 0.059 0.000 1.278 62 Y CB 0.457 38.949 38.460 0.053 0.000 1.136 62 Y HN 0.397 nan 8.280 nan 0.000 0.528 63 L N 3.961 125.242 121.223 0.096 0.000 2.452 63 L HA 0.246 4.586 4.340 -0.000 0.000 0.267 63 L C 0.083 176.869 176.870 -0.140 0.000 1.188 63 L CA -0.460 54.341 54.840 -0.066 0.000 0.821 63 L CB 0.450 42.472 42.059 -0.060 0.000 1.102 63 L HN 0.524 nan 8.230 nan 0.000 0.470 64 K N 1.178 121.306 120.400 -0.454 0.000 2.427 64 K HA 0.597 4.917 4.320 -0.000 0.000 0.252 64 K C -1.768 174.435 176.600 -0.662 0.000 0.931 64 K CA -0.552 55.533 56.287 -0.337 0.000 0.793 64 K CB 1.405 33.842 32.500 -0.105 0.000 1.211 64 K HN 0.364 nan 8.250 nan 0.000 0.426 65 Y N 0.014 120.373 120.300 0.099 0.000 2.638 65 Y HA 0.490 5.040 4.550 -0.000 0.000 0.339 65 Y C 0.814 176.769 175.900 0.090 0.000 1.084 65 Y CA -0.849 57.318 58.100 0.111 0.000 1.068 65 Y CB 1.534 40.115 38.460 0.202 0.000 1.294 65 Y HN 0.729 nan 8.280 nan 0.000 0.480 66 G N 0.666 109.619 108.800 0.255 0.000 2.516 66 G HA2 0.472 4.432 3.960 -0.000 0.000 0.276 66 G HA3 0.472 4.432 3.960 -0.000 0.000 0.276 66 G C -2.515 172.471 174.900 0.143 0.000 1.390 66 G CA -1.118 44.077 45.100 0.160 0.000 1.050 66 G HN 0.410 nan 8.290 nan 0.000 0.519 67 P HA 0.288 nan 4.420 nan 0.000 0.281 67 P C -0.371 176.950 177.300 0.034 0.000 1.281 67 P CA -0.779 62.357 63.100 0.060 0.000 0.811 67 P CB 1.274 33.001 31.700 0.046 0.000 1.154 68 R N 0.465 120.967 120.500 0.003 0.000 2.734 68 R HA 0.125 4.465 4.340 -0.000 0.000 0.266 68 R C 0.482 176.776 176.300 -0.010 0.000 1.044 68 R CA 0.260 56.343 56.100 -0.028 0.000 1.128 68 R CB 0.394 30.671 30.300 -0.039 0.000 1.010 68 R HN 0.454 nan 8.270 nan 0.000 0.461 69 R N 1.125 121.614 120.500 -0.018 0.000 2.943 69 R HA 0.292 4.632 4.340 -0.000 0.000 0.246 69 R C -0.474 175.823 176.300 -0.006 0.000 1.201 69 R CA -1.035 55.064 56.100 -0.002 0.000 1.056 69 R CB 1.016 31.322 30.300 0.009 0.000 1.243 69 R HN 0.553 nan 8.270 nan 0.000 0.498 70 Q N -0.042 119.759 119.800 0.003 0.000 2.169 70 Q HA 0.388 4.728 4.340 -0.000 0.000 0.234 70 Q C 0.542 176.543 176.000 0.001 0.000 0.980 70 Q CA -0.097 55.706 55.803 0.001 0.000 0.941 70 Q CB 1.212 29.954 28.738 0.006 0.000 1.199 70 Q HN 0.826 nan 8.270 nan 0.000 0.496 71 G N 1.458 110.258 108.800 0.000 0.000 2.692 71 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.248 71 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.248 71 G C -2.206 172.693 174.900 -0.003 0.000 1.340 71 G CA -0.504 44.596 45.100 0.001 0.000 0.896 71 G HN 0.566 nan 8.290 nan 0.000 0.570 72 P HA 0.342 nan 4.420 nan 0.000 0.269 72 P C -0.030 177.267 177.300 -0.004 0.000 1.215 72 P CA 1.048 64.146 63.100 -0.003 0.000 0.780 72 P CB 0.592 32.292 31.700 0.001 0.000 0.898 73 D N 1.838 122.231 120.400 -0.012 0.000 3.357 73 D HA -0.106 4.534 4.640 -0.000 0.000 0.238 73 D C -1.459 174.825 176.300 -0.027 0.000 1.126 73 D CA 0.027 54.017 54.000 -0.017 0.000 0.984 73 D CB -0.638 40.163 40.800 0.002 0.000 0.925 73 D HN 0.309 nan 8.370 nan 0.000 0.414 74 P HA -0.058 nan 4.420 nan 0.000 0.249 74 P C 0.380 177.619 177.300 -0.102 0.000 1.241 74 P CA 0.028 63.092 63.100 -0.060 0.000 0.781 74 P CB 0.130 31.791 31.700 -0.066 0.000 1.088 75 R N 1.571 121.996 120.500 -0.125 0.000 2.502 75 R HA 0.110 4.450 4.340 -0.000 0.000 0.292 75 R C -2.024 174.215 176.300 -0.102 0.000 0.998 75 R CA -1.262 54.699 56.100 -0.231 0.000 1.056 75 R CB -0.483 29.714 30.300 -0.172 0.000 0.939 75 R HN 0.160 nan 8.270 nan 0.000 0.411 76 P HA -0.109 nan 4.420 nan 0.000 0.267 76 P C -0.562 176.867 177.300 0.216 0.000 1.200 76 P CA 0.095 63.233 63.100 0.063 0.000 0.772 76 P CB 0.493 32.248 31.700 0.093 0.000 0.855 77 E N 2.440 122.735 120.200 0.160 0.000 2.373 77 E HA -0.006 4.344 4.350 -0.000 0.000 0.267 77 E C -0.211 176.452 176.600 0.104 0.000 1.032 77 E CA -0.496 55.976 56.400 0.120 0.000 0.889 77 E CB 0.418 30.180 29.700 0.104 0.000 0.984 77 E HN 0.316 nan 8.360 nan 0.000 0.425 78 Q N 2.181 121.947 119.800 -0.058 0.000 2.368 78 Q HA 0.066 4.406 4.340 -0.000 0.000 0.237 78 Q C 0.820 176.662 176.000 -0.262 0.000 0.987 78 Q CA -0.103 55.631 55.803 -0.114 0.000 0.896 78 Q CB 1.675 30.292 28.738 -0.201 0.000 1.241 78 Q HN 0.518 nan 8.270 nan 0.000 0.485 79 V N 0.821 120.679 119.914 -0.094 0.000 2.825 79 V HA 0.021 4.141 4.120 -0.000 0.000 0.246 79 V C 1.096 177.330 176.094 0.234 0.000 1.068 79 V CA 0.849 63.192 62.300 0.071 0.000 1.088 79 V CB 0.189 32.048 31.823 0.060 0.000 0.733 79 V HN 0.576 nan 8.190 nan 0.000 0.468 80 I N 0.782 121.389 120.570 0.061 0.000 2.317 80 I HA 0.222 4.392 4.170 -0.000 0.000 0.286 80 I C 1.040 177.140 176.117 -0.027 0.000 1.119 80 I CA -0.205 61.114 61.300 0.031 0.000 1.228 80 I CB 0.489 38.408 38.000 -0.134 0.000 1.476 80 I HN 0.292 nan 8.210 nan 0.000 0.514 81 H N 1.898 120.989 119.070 0.035 0.000 2.495 81 H HA 0.008 4.564 4.556 -0.000 0.000 0.287 81 H C 0.358 175.578 175.328 -0.180 0.000 1.033 81 H CA 0.997 57.062 56.048 0.028 0.000 1.307 81 H CB -0.095 29.806 29.762 0.232 0.000 1.401 81 H HN 0.560 nan 8.280 nan 0.000 0.555 82 H N -1.305 117.508 119.070 -0.427 0.000 2.990 82 H HA 0.508 5.064 4.556 -0.000 0.000 0.343 82 H C -1.543 173.391 175.328 -0.657 0.000 1.270 82 H CA -1.107 54.448 56.048 -0.822 0.000 1.118 82 H CB 1.825 30.340 29.762 -2.078 0.000 1.861 82 H HN 0.044 nan 8.280 nan 0.000 0.544 83 I N 2.677 122.630 120.570 -1.028 0.000 2.552 83 I HA 0.136 4.306 4.170 -0.000 0.000 0.247 83 I C -2.029 173.712 176.117 -0.626 0.000 1.430 83 I CA -0.142 60.770 61.300 -0.646 0.000 1.353 83 I CB -0.081 37.642 38.000 -0.462 0.000 1.733 83 I HN 0.544 nan 8.210 nan 0.000 0.402 84 R N 6.482 126.664 120.500 -0.531 0.000 2.494 84 R HA 0.546 4.886 4.340 -0.000 0.000 0.305 84 R C -0.557 175.647 176.300 -0.160 0.000 0.959 84 R CA -0.753 55.152 56.100 -0.326 0.000 0.864 84 R CB 2.115 32.278 30.300 -0.229 0.000 1.159 84 R HN 0.614 nan 8.270 nan 0.000 0.446 85 R N 3.712 124.130 120.500 -0.136 0.000 2.643 85 R HA 0.147 4.487 4.340 -0.000 0.000 0.270 85 R C 0.606 176.870 176.300 -0.059 0.000 1.061 85 R CA 0.348 56.392 56.100 -0.093 0.000 1.107 85 R CB 0.736 30.984 30.300 -0.087 0.000 0.999 85 R HN 0.661 nan 8.270 nan 0.000 0.460 86 I N -0.266 120.276 120.570 -0.046 0.000 3.809 86 I HA -0.021 4.149 4.170 -0.000 0.000 0.245 86 I C 0.693 176.777 176.117 -0.055 0.000 1.119 86 I CA -0.003 61.276 61.300 -0.036 0.000 1.597 86 I CB -0.129 37.859 38.000 -0.019 0.000 1.605 86 I HN 0.442 nan 8.210 nan 0.000 0.441 87 S N 2.324 117.983 115.700 -0.070 0.000 2.549 87 S HA 0.203 4.673 4.470 -0.000 0.000 0.283 87 S C -0.571 173.985 174.600 -0.074 0.000 1.320 87 S CA 0.131 58.264 58.200 -0.111 0.000 1.058 87 S CB -0.067 63.045 63.200 -0.146 0.000 0.882 87 S HN 0.155 nan 8.310 nan 0.000 0.498 88 K N 3.998 124.353 120.400 -0.076 0.000 2.532 88 K HA 0.461 4.781 4.320 -0.000 0.000 0.265 88 K C -3.016 173.557 176.600 -0.044 0.000 0.948 88 K CA -2.275 53.983 56.287 -0.048 0.000 0.842 88 K CB 1.522 33.997 32.500 -0.042 0.000 1.392 88 K HN 0.356 nan 8.250 nan 0.000 0.436 89 P HA -0.095 nan 4.420 nan 0.000 0.266 89 P C 0.351 177.639 177.300 -0.019 0.000 1.193 89 P CA 0.771 63.861 63.100 -0.017 0.000 0.770 89 P CB 0.177 31.872 31.700 -0.009 0.000 0.836 90 G N 2.399 111.192 108.800 -0.012 0.000 2.359 90 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.298 90 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.298 90 G C 0.321 175.209 174.900 -0.019 0.000 1.030 90 G CA 0.096 45.189 45.100 -0.010 0.000 1.149 90 G HN 0.739 nan 8.290 nan 0.000 0.512 91 R N -1.643 118.839 120.500 -0.030 0.000 1.993 91 R HA -0.043 4.297 4.340 -0.000 0.000 0.173 91 R C 0.401 176.645 176.300 -0.094 0.000 0.858 91 R CA -0.344 55.729 56.100 -0.046 0.000 0.673 91 R CB -0.973 29.304 30.300 -0.038 0.000 1.440 91 R HN 0.511 nan 8.270 nan 0.000 0.318 92 R N -0.361 120.064 120.500 -0.125 0.000 2.643 92 R HA 0.408 4.748 4.340 -0.000 0.000 0.270 92 R C -0.079 175.961 176.300 -0.435 0.000 1.061 92 R CA 0.280 56.202 56.100 -0.297 0.000 1.107 92 R CB 0.759 30.892 30.300 -0.278 0.000 0.999 92 R HN 0.056 nan 8.270 nan 0.000 0.460 93 V N 5.276 124.836 119.914 -0.591 0.000 2.447 93 V HA 0.359 4.479 4.120 -0.000 0.000 0.292 93 V C -1.282 174.516 176.094 -0.494 0.000 1.021 93 V CA -0.665 61.381 62.300 -0.424 0.000 0.850 93 V CB 0.969 32.680 31.823 -0.186 0.000 1.005 93 V HN 0.631 nan 8.190 nan 0.000 0.426 94 Y N 3.760 124.068 120.300 0.013 0.000 2.468 94 Y HA 0.819 5.369 4.550 -0.000 0.000 0.342 94 Y C 0.115 176.023 175.900 0.014 0.000 1.021 94 Y CA -1.291 56.816 58.100 0.013 0.000 1.079 94 Y CB 2.202 40.666 38.460 0.007 0.000 1.226 94 Y HN 0.482 nan 8.280 nan 0.000 0.460 95 V N -0.872 119.148 119.914 0.177 0.000 2.876 95 V HA 0.976 5.096 4.120 -0.000 0.000 0.312 95 V C 0.059 176.202 176.094 0.082 0.000 1.085 95 V CA -0.936 61.426 62.300 0.103 0.000 0.945 95 V CB 1.331 33.196 31.823 0.070 0.000 1.017 95 V HN 0.952 nan 8.190 nan 0.000 0.428 96 G N 0.498 109.332 108.800 0.058 0.000 2.599 96 G HA2 0.399 4.359 3.960 -0.000 0.000 0.264 96 G HA3 0.399 4.359 3.960 -0.000 0.000 0.264 96 G C 0.734 175.656 174.900 0.037 0.000 1.200 96 G CA 0.065 45.189 45.100 0.040 0.000 0.896 96 G HN 1.449 nan 8.290 nan 0.000 0.536 97 V N -0.117 119.815 119.914 0.029 0.000 2.867 97 V HA -0.061 4.059 4.120 -0.000 0.000 0.260 97 V C 2.253 178.361 176.094 0.024 0.000 1.099 97 V CA 2.022 64.338 62.300 0.028 0.000 1.122 97 V CB -0.532 31.304 31.823 0.022 0.000 0.708 97 V HN 0.747 nan 8.190 nan 0.000 0.490 98 K N -0.348 120.066 120.400 0.022 0.000 2.400 98 K HA 0.099 4.419 4.320 -0.000 0.000 0.194 98 K C 1.438 178.050 176.600 0.021 0.000 1.033 98 K CA 0.785 57.083 56.287 0.019 0.000 1.021 98 K CB 0.165 32.674 32.500 0.015 0.000 0.808 98 K HN 0.552 nan 8.250 nan 0.000 0.505 99 E N 0.748 120.964 120.200 0.026 0.000 2.498 99 E HA 0.132 4.482 4.350 -0.000 0.000 0.203 99 E C -0.329 176.290 176.600 0.032 0.000 1.013 99 E CA -0.196 56.221 56.400 0.028 0.000 0.927 99 E CB 0.403 30.122 29.700 0.033 0.000 1.012 99 E HN 0.207 nan 8.360 nan 0.000 0.482 100 I N 5.015 125.605 120.570 0.034 0.000 2.671 100 I HA 0.020 4.190 4.170 -0.000 0.000 0.285 100 I C -1.715 174.422 176.117 0.033 0.000 1.148 100 I CA -1.478 59.845 61.300 0.038 0.000 1.386 100 I CB -0.325 37.698 38.000 0.039 0.000 1.406 100 I HN -0.133 nan 8.210 nan 0.000 0.540 101 P HA 0.011 nan 4.420 nan 0.000 0.269 101 P C -0.572 176.745 177.300 0.030 0.000 1.211 101 P CA -0.112 63.007 63.100 0.031 0.000 0.781 101 P CB 0.592 32.315 31.700 0.038 0.000 0.877 102 R N 0.902 121.411 120.500 0.016 0.000 2.332 102 R HA 0.334 4.674 4.340 -0.000 0.000 0.306 102 R C -0.563 175.733 176.300 -0.007 0.000 1.117 102 R CA -0.783 55.322 56.100 0.007 0.000 1.108 102 R CB 0.670 30.966 30.300 -0.007 0.000 1.126 102 R HN 0.280 nan 8.270 nan 0.000 0.548 103 V N 3.827 123.752 119.914 0.019 0.000 2.599 103 V HA -0.003 4.117 4.120 -0.000 0.000 0.300 103 V C 1.295 177.328 176.094 -0.102 0.000 1.034 103 V CA -0.205 62.101 62.300 0.009 0.000 1.115 103 V CB 0.506 32.411 31.823 0.136 0.000 0.934 103 V HN 0.790 nan 8.190 nan 0.000 0.485 104 R N 3.231 123.555 120.500 -0.292 0.000 3.225 104 R HA -0.207 4.133 4.340 -0.000 0.000 0.245 104 R C 0.858 177.012 176.300 -0.244 0.000 0.928 104 R CA 0.596 56.425 56.100 -0.452 0.000 0.632 104 R CB -1.163 28.721 30.300 -0.694 0.000 1.038 104 R HN 0.798 nan 8.270 nan 0.000 0.461 105 R N -1.125 119.275 120.500 -0.166 0.000 3.502 105 R HA -0.288 4.052 4.340 -0.000 0.000 0.266 105 R C 1.227 177.482 176.300 -0.074 0.000 1.077 105 R CA 2.152 58.188 56.100 -0.107 0.000 0.718 105 R CB -1.782 28.450 30.300 -0.113 0.000 1.120 105 R HN 0.983 nan 8.270 nan 0.000 0.457 106 G N -1.997 106.771 108.800 -0.055 0.000 2.268 106 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.240 106 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.240 106 G C 0.730 175.627 174.900 -0.005 0.000 1.010 106 G CA 0.159 45.248 45.100 -0.019 0.000 0.618 106 G HN 0.331 nan 8.290 nan 0.000 0.516 107 L N 1.120 122.323 121.223 -0.034 0.000 2.552 107 L HA 0.386 4.726 4.340 -0.000 0.000 0.227 107 L C 1.640 178.564 176.870 0.090 0.000 1.146 107 L CA 0.783 55.621 54.840 -0.003 0.000 0.858 107 L CB -0.417 41.610 42.059 -0.053 0.000 0.969 107 L HN 0.456 nan 8.230 nan 0.000 0.451 108 G N 0.130 108.995 108.800 0.107 0.000 2.685 108 G HA2 0.666 4.626 3.960 -0.000 0.000 0.298 108 G HA3 0.666 4.626 3.960 -0.000 0.000 0.298 108 G C -0.808 174.254 174.900 0.269 0.000 1.277 108 G CA -0.534 44.751 45.100 0.308 0.000 0.986 108 G HN 0.049 nan 8.290 nan 0.000 0.487 109 I N -2.788 117.983 120.570 0.336 0.000 3.436 109 I HA 0.967 5.137 4.170 -0.000 0.000 0.296 109 I C -0.315 175.910 176.117 0.179 0.000 1.143 109 I CA -1.593 59.847 61.300 0.234 0.000 1.009 109 I CB 2.444 40.606 38.000 0.269 0.000 1.301 109 I HN 0.780 nan 8.210 nan 0.000 0.503 110 A N 2.294 125.190 122.820 0.127 0.000 2.456 110 A HA 0.686 5.006 4.320 -0.000 0.000 0.288 110 A C -1.052 176.574 177.584 0.070 0.000 1.042 110 A CA -0.401 51.691 52.037 0.091 0.000 0.738 110 A CB 0.866 19.919 19.000 0.088 0.000 1.266 110 A HN 0.633 nan 8.150 nan 0.000 0.407 111 I N 3.957 124.554 120.570 0.044 0.000 2.304 111 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 111 I C -0.344 175.806 176.117 0.053 0.000 1.018 111 I CA -0.204 61.120 61.300 0.041 0.000 1.260 111 I CB 0.865 38.867 38.000 0.003 0.000 1.390 111 I HN 0.504 nan 8.210 nan 0.000 0.475 112 L N 4.544 125.810 121.223 0.071 0.000 2.332 112 L HA 0.510 4.850 4.340 -0.000 0.000 0.269 112 L C 0.186 177.125 176.870 0.115 0.000 1.016 112 L CA -0.642 54.250 54.840 0.087 0.000 0.809 112 L CB 1.788 43.894 42.059 0.079 0.000 1.280 112 L HN 0.473 nan 8.230 nan 0.000 0.447 113 S N 0.511 116.290 115.700 0.131 0.000 2.669 113 S HA 0.510 4.980 4.470 -0.000 0.000 0.315 113 S C -0.357 174.298 174.600 0.091 0.000 1.106 113 S CA -0.538 57.745 58.200 0.139 0.000 1.107 113 S CB 0.610 63.910 63.200 0.166 0.000 0.990 113 S HN 0.736 nan 8.310 nan 0.000 0.471 114 T N 1.067 115.663 114.554 0.069 0.000 2.950 114 T HA 0.443 4.793 4.350 -0.000 0.000 0.288 114 T C 1.320 176.034 174.700 0.024 0.000 1.035 114 T CA -0.160 61.967 62.100 0.046 0.000 1.028 114 T CB 1.213 70.108 68.868 0.045 0.000 1.109 114 T HN 0.613 nan 8.240 nan 0.000 0.514 115 S N -0.473 115.233 115.700 0.009 0.000 2.595 115 S HA 0.035 4.505 4.470 -0.000 0.000 0.235 115 S C 1.092 175.695 174.600 0.005 0.000 0.974 115 S CA 0.201 58.400 58.200 -0.003 0.000 0.942 115 S CB -0.544 62.648 63.200 -0.013 0.000 0.766 115 S HN 0.739 nan 8.310 nan 0.000 0.536 116 K N 1.032 121.442 120.400 0.016 0.000 2.399 116 K HA 0.390 4.710 4.320 -0.000 0.000 0.204 116 K C 0.750 177.368 176.600 0.031 0.000 1.023 116 K CA 0.263 56.562 56.287 0.021 0.000 1.127 116 K CB 0.529 33.042 32.500 0.022 0.000 0.856 116 K HN 0.531 nan 8.250 nan 0.000 0.514 117 G N 0.414 109.235 108.800 0.036 0.000 2.566 117 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.599 117 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.599 117 G C -0.918 174.028 174.900 0.076 0.000 1.292 117 G CA -1.024 44.108 45.100 0.053 0.000 0.922 117 G HN -0.070 nan 8.290 nan 0.000 0.514 118 V N 1.401 121.376 119.914 0.102 0.000 2.427 118 V HA 0.573 4.693 4.120 -0.000 0.000 0.268 118 V C 0.839 176.983 176.094 0.083 0.000 1.046 118 V CA 0.244 62.616 62.300 0.119 0.000 0.970 118 V CB 0.107 32.020 31.823 0.150 0.000 1.001 118 V HN 0.700 nan 8.190 nan 0.000 0.476 119 L N 3.735 125.003 121.223 0.076 0.000 2.303 119 L HA 0.762 5.102 4.340 -0.000 0.000 0.256 119 L C 0.357 177.267 176.870 0.066 0.000 1.034 119 L CA -0.885 53.994 54.840 0.065 0.000 0.832 119 L CB 2.198 44.291 42.059 0.056 0.000 1.403 119 L HN 0.573 nan 8.230 nan 0.000 0.419 120 T N -3.928 110.666 114.554 0.066 0.000 2.847 120 T HA 0.134 4.484 4.350 -0.000 0.000 0.279 120 T C 0.772 175.512 174.700 0.066 0.000 0.984 120 T CA -0.167 61.977 62.100 0.074 0.000 0.988 120 T CB 1.061 69.979 68.868 0.084 0.000 1.040 120 T HN 0.772 nan 8.240 nan 0.000 0.528 121 D N 1.129 121.571 120.400 0.069 0.000 2.133 121 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 121 D C 1.882 178.212 176.300 0.049 0.000 0.997 121 D CA 1.272 55.307 54.000 0.059 0.000 0.840 121 D CB -0.321 40.516 40.800 0.061 0.000 0.947 121 D HN 0.640 nan 8.370 nan 0.000 0.452 122 R N 0.633 121.163 120.500 0.050 0.000 2.073 122 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 122 R C 2.580 178.902 176.300 0.037 0.000 1.134 122 R CA 1.425 57.548 56.100 0.039 0.000 0.952 122 R CB -0.264 30.058 30.300 0.037 0.000 0.850 122 R HN 0.360 nan 8.270 nan 0.000 0.433 123 E N 0.575 120.799 120.200 0.041 0.000 2.070 123 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 123 E C 2.072 178.694 176.600 0.036 0.000 1.004 123 E CA 1.392 57.815 56.400 0.038 0.000 0.805 123 E CB -0.167 29.559 29.700 0.044 0.000 0.744 123 E HN 0.375 nan 8.360 nan 0.000 0.451 124 A N 1.291 124.136 122.820 0.041 0.000 1.865 124 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 124 A C 2.107 179.711 177.584 0.032 0.000 1.191 124 A CA 1.709 53.769 52.037 0.039 0.000 0.623 124 A CB -0.513 18.515 19.000 0.046 0.000 0.826 124 A HN 0.074 nan 8.150 nan 0.000 0.444 125 R N -0.239 120.280 120.500 0.032 0.000 2.091 125 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 125 R C 2.330 178.643 176.300 0.022 0.000 1.136 125 R CA 2.058 58.174 56.100 0.026 0.000 0.959 125 R CB -0.254 30.061 30.300 0.025 0.000 0.856 125 R HN 0.646 nan 8.270 nan 0.000 0.437 126 K N 0.309 120.722 120.400 0.023 0.000 1.971 126 K HA -0.156 4.164 4.320 -0.000 0.000 0.221 126 K C 1.641 178.252 176.600 0.018 0.000 1.050 126 K CA 1.526 57.825 56.287 0.019 0.000 0.967 126 K CB -0.214 32.298 32.500 0.020 0.000 0.733 126 K HN 0.131 nan 8.250 nan 0.000 0.445 127 L N 1.289 122.524 121.223 0.021 0.000 2.651 127 L HA -0.069 4.271 4.340 -0.000 0.000 0.236 127 L C 0.973 177.854 176.870 0.018 0.000 1.173 127 L CA 1.605 56.456 54.840 0.019 0.000 0.843 127 L CB -1.992 40.081 42.059 0.022 0.000 0.964 127 L HN 0.774 nan 8.230 nan 0.000 0.454 128 G N 1.156 109.967 108.800 0.018 0.000 2.393 128 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.299 128 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.299 128 G C 0.212 175.123 174.900 0.018 0.000 0.990 128 G CA 0.628 45.739 45.100 0.017 0.000 1.118 128 G HN 0.444 nan 8.290 nan 0.000 0.513 129 V N -2.637 117.291 119.914 0.022 0.000 3.160 129 V HA 1.082 5.202 4.120 -0.000 0.000 0.310 129 V C 0.559 176.671 176.094 0.031 0.000 1.181 129 V CA -0.056 62.258 62.300 0.023 0.000 1.047 129 V CB 1.854 33.690 31.823 0.022 0.000 1.068 129 V HN 1.374 nan 8.190 nan 0.000 0.441 130 G N -1.230 107.590 108.800 0.033 0.000 3.211 130 G HA2 1.010 4.970 3.960 -0.000 0.000 0.262 130 G HA3 1.010 4.970 3.960 -0.000 0.000 0.262 130 G C -0.110 174.827 174.900 0.061 0.000 1.352 130 G CA -0.435 44.694 45.100 0.049 0.000 1.004 130 G HN 2.178 nan 8.290 nan 0.000 0.559 131 G N -1.559 107.299 108.800 0.096 0.000 2.368 131 G HA2 0.346 4.306 3.960 -0.000 0.000 0.302 131 G HA3 0.346 4.306 3.960 -0.000 0.000 0.302 131 G C -0.876 174.157 174.900 0.222 0.000 1.329 131 G CA -0.314 44.871 45.100 0.141 0.000 0.935 131 G HN 0.739 nan 8.290 nan 0.000 0.590 132 E N -0.649 119.754 120.200 0.338 0.000 2.765 132 E HA 0.038 4.388 4.350 -0.000 0.000 0.256 132 E C 0.302 176.954 176.600 0.087 0.000 0.935 132 E CA -0.035 56.495 56.400 0.217 0.000 0.954 132 E CB 0.283 30.101 29.700 0.195 0.000 0.908 132 E HN 0.443 nan 8.360 nan 0.000 0.500 133 L N 7.311 128.537 121.223 0.006 0.000 2.422 133 L HA 0.130 4.470 4.340 -0.000 0.000 0.256 133 L C 0.985 177.859 176.870 0.006 0.000 1.202 133 L CA -0.305 54.545 54.840 0.016 0.000 1.119 133 L CB 0.012 42.072 42.059 0.003 0.000 1.383 133 L HN 0.818 nan 8.230 nan 0.000 0.411 134 I N 1.499 122.093 120.570 0.040 0.000 2.091 134 I HA -0.369 3.801 4.170 -0.000 0.000 0.240 134 I C 1.194 177.302 176.117 -0.016 0.000 1.046 134 I CA 1.752 63.072 61.300 0.034 0.000 1.306 134 I CB -0.279 37.759 38.000 0.062 0.000 1.018 134 I HN 0.710 nan 8.210 nan 0.000 0.404 135 C N -2.611 116.677 119.300 -0.020 0.000 3.254 135 C HA 0.665 5.125 4.460 -0.000 0.000 0.374 135 C C -0.912 174.070 174.990 -0.012 0.000 1.710 135 C CA -0.955 58.038 59.018 -0.042 0.000 1.149 135 C CB 1.410 29.092 27.740 -0.098 0.000 2.019 135 C HN 0.444 nan 8.230 nan 0.000 0.427 136 E N 0.501 120.686 120.200 -0.024 0.000 2.278 136 E HA 0.677 5.027 4.350 -0.000 0.000 0.272 136 E C -1.954 174.624 176.600 -0.037 0.000 0.890 136 E CA -0.376 56.053 56.400 0.049 0.000 0.770 136 E CB 2.304 32.091 29.700 0.144 0.000 1.212 136 E HN 0.750 nan 8.360 nan 0.000 0.415 137 V N 5.668 125.557 119.914 -0.042 0.000 2.789 137 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 137 V C -0.506 175.572 176.094 -0.027 0.000 1.073 137 V CA -0.546 61.583 62.300 -0.285 0.000 0.921 137 V CB 1.471 32.916 31.823 -0.629 0.000 1.009 137 V HN 0.765 nan 8.190 nan 0.000 0.426 138 W N 0.000 121.259 121.300 -0.069 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.427 57.345 0.137 0.000 1.226 138 W CB 0.000 29.501 29.460 0.068 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535