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 2ec6_1_C DATA FIRST_RESID 2 DATA SEQUENCE PKLSQDEIDD LKDVFELFDF WDGRDGAVDA FKLGDVCRCL GINPRNEDVF DATA SEQUENCE AVGGTHKMGE KSLPFEEFLP AYEGLMDCEQ GTFADYMEAF KTFDREGQGF DATA SEQUENCE ISGAELRHVL SGLGERLSDE EVDEIINLTD LQEDLEGNVK YEEFVKKVMA DATA SEQUENCE GPYPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.265 177.300 -0.058 0.000 1.155 2 P CA 0.000 63.045 63.100 -0.091 0.000 0.800 2 P CB 0.000 31.658 31.700 -0.071 0.000 0.726 3 K N 1.492 121.864 120.400 -0.048 0.000 4.132 3 K HA -0.071 4.248 4.320 -0.001 0.000 0.335 3 K C -0.500 176.096 176.600 -0.007 0.000 1.113 3 K CA 0.265 56.540 56.287 -0.021 0.000 0.999 3 K CB -1.315 31.174 32.500 -0.017 0.000 1.483 3 K HN 0.364 nan 8.250 nan 0.000 0.434 4 L N 0.625 121.852 121.223 0.008 0.000 2.444 4 L HA 0.402 4.742 4.340 -0.001 0.000 0.251 4 L C 1.535 178.435 176.870 0.051 0.000 1.247 4 L CA 0.853 55.722 54.840 0.049 0.000 0.825 4 L CB 0.232 42.361 42.059 0.116 0.000 1.129 4 L HN 0.795 nan 8.230 nan 0.000 0.527 5 S N -0.959 114.783 115.700 0.069 0.000 2.851 5 S HA 0.564 5.033 4.470 -0.001 0.000 0.317 5 S C -0.506 174.133 174.600 0.066 0.000 1.144 5 S CA -0.733 57.500 58.200 0.055 0.000 0.862 5 S CB 1.361 64.587 63.200 0.045 0.000 1.259 5 S HN 0.313 nan 8.310 nan 0.000 0.564 6 Q N 1.074 120.905 119.800 0.052 0.000 2.901 6 Q HA 0.425 4.765 4.340 -0.001 0.000 0.265 6 Q C -0.841 175.189 176.000 0.051 0.000 1.263 6 Q CA 0.498 56.333 55.803 0.054 0.000 1.088 6 Q CB -0.038 28.724 28.738 0.040 0.000 1.339 6 Q HN 0.907 nan 8.270 nan 0.000 0.546 7 D N -1.531 118.906 120.400 0.062 0.000 4.009 7 D HA -0.081 4.559 4.640 -0.001 0.000 0.329 7 D C 0.447 176.790 176.300 0.072 0.000 0.558 7 D CA 0.216 54.249 54.000 0.056 0.000 0.776 7 D CB -0.594 40.233 40.800 0.044 0.000 1.651 7 D HN 0.285 nan 8.370 nan 0.000 0.171 8 E N -0.377 119.879 120.200 0.093 0.000 2.905 8 E HA 0.207 4.557 4.350 -0.001 0.000 0.197 8 E C 1.575 178.278 176.600 0.172 0.000 1.016 8 E CA -0.058 56.419 56.400 0.129 0.000 1.307 8 E CB 0.175 29.950 29.700 0.124 0.000 1.255 8 E HN 0.114 nan 8.360 nan 0.000 0.527 9 I N 2.523 123.196 120.570 0.172 0.000 2.423 9 I HA -0.227 3.943 4.170 -0.001 0.000 0.254 9 I C 0.698 176.935 176.117 0.200 0.000 1.151 9 I CA 1.781 63.212 61.300 0.219 0.000 1.421 9 I CB -0.577 37.526 38.000 0.172 0.000 1.079 9 I HN 0.174 nan 8.210 nan 0.000 0.431 10 D N 1.440 121.926 120.400 0.142 0.000 2.088 10 D HA -0.218 4.421 4.640 -0.001 0.000 0.196 10 D C 1.563 177.917 176.300 0.091 0.000 0.983 10 D CA 1.588 55.657 54.000 0.116 0.000 0.846 10 D CB -0.882 39.968 40.800 0.084 0.000 0.992 10 D HN 0.334 nan 8.370 nan 0.000 0.448 11 D N 0.059 120.502 120.400 0.071 0.000 2.393 11 D HA -0.127 4.513 4.640 -0.001 0.000 0.220 11 D C 1.913 178.227 176.300 0.023 0.000 0.974 11 D CA 0.247 54.275 54.000 0.047 0.000 0.931 11 D CB -0.280 40.549 40.800 0.049 0.000 0.889 11 D HN 0.223 nan 8.370 nan 0.000 0.512 12 L N 1.262 122.498 121.223 0.023 0.000 2.004 12 L HA -0.122 4.217 4.340 -0.001 0.000 0.205 12 L C 2.317 179.145 176.870 -0.071 0.000 1.089 12 L CA 1.452 56.257 54.840 -0.059 0.000 0.756 12 L CB -0.505 41.542 42.059 -0.021 0.000 0.900 12 L HN -0.139 nan 8.230 nan 0.000 0.440 13 K N -0.621 119.733 120.400 -0.076 0.000 2.089 13 K HA -0.316 4.003 4.320 -0.001 0.000 0.210 13 K C 1.889 178.471 176.600 -0.031 0.000 1.048 13 K CA 2.184 58.337 56.287 -0.224 0.000 0.926 13 K CB -1.419 31.102 32.500 0.036 0.000 0.714 13 K HN 0.606 nan 8.250 nan 0.000 0.448 14 D N 0.985 121.396 120.400 0.018 0.000 2.221 14 D HA -0.135 4.504 4.640 -0.001 0.000 0.204 14 D C 1.806 178.116 176.300 0.017 0.000 0.982 14 D CA 1.117 55.130 54.000 0.022 0.000 0.857 14 D CB 0.316 41.130 40.800 0.024 0.000 0.934 14 D HN 0.201 nan 8.370 nan 0.000 0.475 15 V N 0.307 120.235 119.914 0.023 0.000 2.436 15 V HA -0.103 4.017 4.120 -0.001 0.000 0.240 15 V C 2.181 178.324 176.094 0.081 0.000 1.040 15 V CA 0.968 63.309 62.300 0.068 0.000 1.052 15 V CB -0.780 31.094 31.823 0.086 0.000 0.707 15 V HN 0.164 nan 8.190 nan 0.000 0.469 16 F N 2.056 121.891 119.950 -0.192 0.000 2.085 16 F HA -0.319 4.208 4.527 -0.001 0.000 0.299 16 F C 2.338 178.034 175.800 -0.172 0.000 1.096 16 F CA 2.599 60.392 58.000 -0.344 0.000 1.227 16 F CB -0.268 38.314 39.000 -0.697 0.000 0.983 16 F HN 0.271 nan 8.300 nan 0.000 0.482 17 E N 0.876 121.107 120.200 0.052 0.000 2.005 17 E HA -0.282 4.068 4.350 -0.001 0.000 0.198 17 E C 2.099 178.655 176.600 -0.073 0.000 1.010 17 E CA 1.901 58.309 56.400 0.013 0.000 0.825 17 E CB -0.967 28.765 29.700 0.053 0.000 0.769 17 E HN 0.425 nan 8.360 nan 0.000 0.456 18 L N -0.413 120.773 121.223 -0.061 0.000 2.270 18 L HA -0.117 4.223 4.340 -0.001 0.000 0.217 18 L C 1.692 178.516 176.870 -0.078 0.000 1.107 18 L CA 1.770 56.544 54.840 -0.110 0.000 0.772 18 L CB -0.456 41.526 42.059 -0.129 0.000 0.902 18 L HN 0.256 nan 8.230 nan 0.000 0.439 19 F N -1.134 118.762 119.950 -0.090 0.000 2.731 19 F HA 0.102 4.628 4.527 -0.001 0.000 0.298 19 F C 1.963 177.653 175.800 -0.183 0.000 1.106 19 F CA 0.510 58.468 58.000 -0.070 0.000 1.329 19 F CB 0.098 38.980 39.000 -0.196 0.000 1.100 19 F HN 0.232 nan 8.300 nan 0.000 0.592 20 D N -0.284 119.997 120.400 -0.199 0.000 2.289 20 D HA -0.182 4.457 4.640 -0.001 0.000 0.207 20 D C 1.929 178.198 176.300 -0.053 0.000 0.966 20 D CA 0.803 54.634 54.000 -0.281 0.000 0.868 20 D CB -0.232 40.275 40.800 -0.489 0.000 0.943 20 D HN 0.340 nan 8.370 nan 0.000 0.514 21 F N -0.907 118.930 119.950 -0.187 0.000 2.335 21 F HA 0.126 4.652 4.527 -0.001 0.000 0.296 21 F C 0.862 176.495 175.800 -0.278 0.000 1.091 21 F CA 0.179 58.026 58.000 -0.255 0.000 1.399 21 F CB -0.128 38.656 39.000 -0.360 0.000 1.067 21 F HN -0.110 nan 8.300 nan 0.000 0.520 22 W N 2.214 123.640 121.300 0.210 0.000 3.446 22 W HA 0.093 4.753 4.660 -0.001 0.000 0.298 22 W C 0.014 176.506 176.519 -0.045 0.000 1.299 22 W CA 0.091 57.470 57.345 0.056 0.000 1.686 22 W CB -0.181 29.329 29.460 0.084 0.000 1.046 22 W HN 0.240 nan 8.180 nan 0.000 0.746 23 D N -1.667 118.763 120.400 0.050 0.000 2.640 23 D HA 0.258 4.897 4.640 -0.001 0.000 0.282 23 D C 0.479 176.736 176.300 -0.071 0.000 1.558 23 D CA -0.116 53.901 54.000 0.027 0.000 0.820 23 D CB -0.177 40.667 40.800 0.074 0.000 1.243 23 D HN -0.017 nan 8.370 nan 0.000 0.456 24 G N 1.494 110.175 108.800 -0.197 0.000 3.434 24 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.686 24 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.686 24 G C -0.625 174.173 174.900 -0.170 0.000 1.099 24 G CA -0.804 44.164 45.100 -0.219 0.000 0.931 24 G HN 0.435 nan 8.290 nan 0.000 0.520 25 R N 1.658 122.037 120.500 -0.201 0.000 2.399 25 R HA 0.446 4.786 4.340 -0.001 0.000 0.324 25 R C 0.628 176.908 176.300 -0.033 0.000 1.030 25 R CA 0.781 56.838 56.100 -0.071 0.000 0.984 25 R CB 0.261 30.547 30.300 -0.024 0.000 0.961 25 R HN 0.666 nan 8.270 nan 0.000 0.433 26 D N 2.796 123.198 120.400 0.004 0.000 2.619 26 D HA 0.096 4.736 4.640 -0.001 0.000 0.300 26 D C 0.706 177.050 176.300 0.073 0.000 1.502 26 D CA 0.298 54.314 54.000 0.026 0.000 0.865 26 D CB 0.127 40.933 40.800 0.009 0.000 1.343 26 D HN 0.675 nan 8.370 nan 0.000 0.447 27 G N -0.498 108.372 108.800 0.117 0.000 2.176 27 G HA2 0.174 4.134 3.960 -0.001 0.000 0.232 27 G HA3 0.174 4.134 3.960 -0.001 0.000 0.232 27 G C 0.411 175.504 174.900 0.322 0.000 0.986 27 G CA 0.175 45.398 45.100 0.205 0.000 0.643 27 G HN 1.105 nan 8.290 nan 0.000 0.522 28 A N -1.455 121.504 122.820 0.232 0.000 2.530 28 A HA 0.966 5.285 4.320 -0.001 0.000 0.288 28 A C -0.974 176.602 177.584 -0.014 0.000 1.172 28 A CA -0.143 52.066 52.037 0.286 0.000 0.733 28 A CB 2.106 21.220 19.000 0.190 0.000 1.320 28 A HN 1.318 nan 8.150 nan 0.000 0.419 29 V N 1.117 121.025 119.914 -0.011 0.000 2.709 29 V HA 0.314 4.433 4.120 -0.001 0.000 0.308 29 V C -0.866 175.236 176.094 0.014 0.000 1.062 29 V CA -0.720 61.474 62.300 -0.176 0.000 0.901 29 V CB 1.906 33.432 31.823 -0.495 0.000 1.003 29 V HN 0.974 nan 8.190 nan 0.000 0.425 30 D N 2.605 123.022 120.400 0.028 0.000 2.424 30 D HA 0.267 4.906 4.640 -0.001 0.000 0.244 30 D C 0.951 177.319 176.300 0.114 0.000 1.134 30 D CA 0.701 54.752 54.000 0.084 0.000 0.881 30 D CB 2.174 43.036 40.800 0.104 0.000 1.191 30 D HN 0.646 nan 8.370 nan 0.000 0.445 31 A N 4.892 127.791 122.820 0.132 0.000 1.844 31 A HA -0.260 4.059 4.320 -0.001 0.000 0.214 31 A C 2.022 179.687 177.584 0.136 0.000 1.217 31 A CA 1.609 53.730 52.037 0.140 0.000 0.644 31 A CB -1.249 17.808 19.000 0.094 0.000 0.850 31 A HN 0.782 nan 8.150 nan 0.000 0.456 32 F N 0.544 120.485 119.950 -0.013 0.000 2.098 32 F HA -0.289 4.238 4.527 -0.001 0.000 0.285 32 F C 0.947 176.752 175.800 0.008 0.000 1.096 32 F CA 2.515 60.507 58.000 -0.013 0.000 1.301 32 F CB -0.396 38.595 39.000 -0.015 0.000 0.934 32 F HN 0.164 nan 8.300 nan 0.000 0.508 33 K N 0.744 121.182 120.400 0.064 0.000 2.127 33 K HA 0.310 4.629 4.320 -0.001 0.000 0.261 33 K C 0.275 176.771 176.600 -0.172 0.000 1.129 33 K CA 0.553 56.772 56.287 -0.114 0.000 0.993 33 K CB -0.124 32.439 32.500 0.106 0.000 1.410 33 K HN 0.539 nan 8.250 nan 0.000 0.380 34 L N -0.595 120.500 121.223 -0.214 0.000 3.756 34 L HA 0.319 4.659 4.340 -0.001 0.000 0.396 34 L C 1.333 178.153 176.870 -0.085 0.000 0.950 34 L CA 0.369 55.163 54.840 -0.076 0.000 1.666 34 L CB -0.114 42.110 42.059 0.274 0.000 2.391 34 L HN 0.398 nan 8.230 nan 0.000 0.600 35 G N 0.137 108.851 108.800 -0.142 0.000 2.484 35 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.218 35 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.218 35 G C 0.640 175.438 174.900 -0.171 0.000 1.130 35 G CA 1.134 46.168 45.100 -0.111 0.000 0.784 35 G HN 0.396 nan 8.290 nan 0.000 0.543 36 D N -0.858 119.363 120.400 -0.299 0.000 2.339 36 D HA 0.177 4.816 4.640 -0.001 0.000 0.217 36 D C 2.218 178.175 176.300 -0.571 0.000 1.050 36 D CA -0.089 53.717 54.000 -0.323 0.000 0.856 36 D CB 0.796 41.431 40.800 -0.275 0.000 0.922 36 D HN 0.150 nan 8.370 nan 0.000 0.518 37 V N -0.790 118.778 119.914 -0.576 0.000 2.492 37 V HA -0.127 3.992 4.120 -0.001 0.000 0.241 37 V C 2.244 178.239 176.094 -0.165 0.000 1.041 37 V CA 0.861 62.813 62.300 -0.580 0.000 1.057 37 V CB 0.186 31.783 31.823 -0.377 0.000 0.711 37 V HN 0.331 nan 8.190 nan 0.000 0.468 38 C N -0.256 119.007 119.300 -0.062 0.000 2.446 38 C HA -0.082 4.377 4.460 -0.001 0.000 0.277 38 C C 2.829 177.832 174.990 0.022 0.000 1.275 38 C CA 0.771 59.800 59.018 0.019 0.000 1.727 38 C CB -0.986 26.812 27.740 0.096 0.000 2.010 38 C HN 0.511 nan 8.230 nan 0.000 0.486 39 R N -0.020 120.475 120.500 -0.009 0.000 2.122 39 R HA -0.231 4.109 4.340 -0.001 0.000 0.236 39 R C 2.162 178.482 176.300 0.033 0.000 1.129 39 R CA 2.400 58.504 56.100 0.007 0.000 0.925 39 R CB -0.955 29.336 30.300 -0.015 0.000 0.850 39 R HN 0.526 nan 8.270 nan 0.000 0.431 40 C N 0.373 119.703 119.300 0.050 0.000 2.403 40 C HA -0.119 4.340 4.460 -0.001 0.000 0.277 40 C C 2.289 177.322 174.990 0.073 0.000 1.248 40 C CA 0.451 59.523 59.018 0.090 0.000 1.762 40 C CB -0.843 27.007 27.740 0.183 0.000 2.014 40 C HN 0.458 nan 8.230 nan 0.000 0.486 41 L N 0.078 121.331 121.223 0.050 0.000 2.675 41 L HA 0.191 4.531 4.340 -0.001 0.000 0.239 41 L C 1.635 178.553 176.870 0.080 0.000 1.151 41 L CA 0.762 55.627 54.840 0.041 0.000 0.905 41 L CB -0.522 41.512 42.059 -0.042 0.000 1.057 41 L HN 0.660 nan 8.230 nan 0.000 0.435 42 G N 0.159 109.005 108.800 0.076 0.000 4.024 42 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.206 42 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.206 42 G C 0.453 175.399 174.900 0.077 0.000 1.608 42 G CA -0.061 45.088 45.100 0.080 0.000 1.221 42 G HN 0.194 nan 8.290 nan 0.000 0.623 43 I N 0.907 121.538 120.570 0.102 0.000 3.141 43 I HA 0.184 4.353 4.170 -0.001 0.000 0.295 43 I C -0.059 176.095 176.117 0.061 0.000 1.252 43 I CA 1.024 62.376 61.300 0.087 0.000 1.406 43 I CB 0.193 38.263 38.000 0.116 0.000 1.333 43 I HN 0.385 nan 8.210 nan 0.000 0.594 44 N N 3.822 122.551 118.700 0.049 0.000 2.541 44 N HA 0.375 5.114 4.740 -0.001 0.000 0.297 44 N C -2.322 173.202 175.510 0.024 0.000 1.503 44 N CA -0.938 52.133 53.050 0.034 0.000 0.919 44 N CB 0.232 38.745 38.487 0.044 0.000 1.305 44 N HN 0.547 nan 8.380 nan 0.000 0.501 45 P HA -0.011 nan 4.420 nan 0.000 0.269 45 P C 0.167 177.457 177.300 -0.016 0.000 1.205 45 P CA 0.480 63.582 63.100 0.005 0.000 0.780 45 P CB 0.977 32.685 31.700 0.013 0.000 0.858 46 R N 1.299 121.776 120.500 -0.039 0.000 2.691 46 R HA 0.271 4.611 4.340 -0.001 0.000 0.259 46 R C 1.538 177.751 176.300 -0.145 0.000 1.048 46 R CA -0.799 55.255 56.100 -0.078 0.000 1.086 46 R CB 0.461 30.710 30.300 -0.084 0.000 1.166 46 R HN 0.404 nan 8.270 nan 0.000 0.526 47 N N 1.712 120.269 118.700 -0.237 0.000 2.002 47 N HA -0.237 4.503 4.740 -0.001 0.000 0.199 47 N C 1.273 176.267 175.510 -0.860 0.000 1.060 47 N CA 1.743 54.470 53.050 -0.539 0.000 0.867 47 N CB -0.267 37.858 38.487 -0.602 0.000 1.069 47 N HN 0.546 nan 8.380 nan 0.000 0.430 48 E N 0.629 120.417 120.200 -0.687 0.000 2.095 48 E HA -0.249 4.101 4.350 -0.001 0.000 0.212 48 E C 1.425 177.915 176.600 -0.182 0.000 1.044 48 E CA 1.588 57.735 56.400 -0.421 0.000 0.857 48 E CB -0.261 29.317 29.700 -0.204 0.000 0.764 48 E HN 0.332 nan 8.360 nan 0.000 0.462 49 D N -0.060 120.264 120.400 -0.127 0.000 2.177 49 D HA -0.203 4.436 4.640 -0.001 0.000 0.189 49 D C 2.174 178.492 176.300 0.030 0.000 1.002 49 D CA 2.186 56.163 54.000 -0.038 0.000 0.845 49 D CB -0.636 40.141 40.800 -0.039 0.000 0.960 49 D HN 0.182 nan 8.370 nan 0.000 0.447 50 V N -0.305 119.648 119.914 0.066 0.000 2.287 50 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 50 V C 2.424 178.712 176.094 0.324 0.000 1.053 50 V CA 1.630 64.037 62.300 0.179 0.000 1.027 50 V CB -1.367 30.591 31.823 0.224 0.000 0.646 50 V HN 0.156 nan 8.190 nan 0.000 0.447 51 F N 1.862 121.834 119.950 0.036 0.000 2.063 51 F HA -0.160 4.367 4.527 -0.001 0.000 0.298 51 F C 2.409 178.224 175.800 0.026 0.000 1.109 51 F CA 1.007 59.038 58.000 0.051 0.000 1.212 51 F CB -0.623 38.441 39.000 0.106 0.000 0.973 51 F HN 0.242 nan 8.300 nan 0.000 0.480 52 A N 0.509 123.470 122.820 0.234 0.000 2.253 52 A HA 0.228 4.548 4.320 -0.001 0.000 0.225 52 A C 0.742 178.368 177.584 0.070 0.000 1.521 52 A CA 1.121 53.228 52.037 0.117 0.000 1.494 52 A CB -1.333 17.709 19.000 0.071 0.000 0.804 52 A HN 0.425 nan 8.150 nan 0.000 0.614 53 V N -6.743 113.214 119.914 0.071 0.000 4.695 53 V HA 0.494 4.613 4.120 -0.001 0.000 0.506 53 V C 0.785 176.895 176.094 0.026 0.000 1.922 53 V CA 0.143 62.460 62.300 0.029 0.000 2.228 53 V CB -0.944 30.881 31.823 0.003 0.000 1.040 53 V HN 1.475 nan 8.190 nan 0.000 0.450 54 G N 0.679 109.503 108.800 0.041 0.000 3.532 54 G HA2 0.127 4.087 3.960 -0.001 0.000 0.196 54 G HA3 0.127 4.087 3.960 -0.001 0.000 0.196 54 G C 1.075 175.967 174.900 -0.013 0.000 2.074 54 G CA 0.099 45.209 45.100 0.016 0.000 1.323 54 G HN 1.884 nan 8.290 nan 0.000 0.439 55 G N 2.256 111.075 108.800 0.033 0.000 1.987 55 G HA2 0.215 4.174 3.960 -0.001 0.000 0.243 55 G HA3 0.215 4.174 3.960 -0.001 0.000 0.243 55 G C 0.806 175.589 174.900 -0.195 0.000 0.644 55 G CA 2.175 47.283 45.100 0.013 0.000 0.962 55 G HN 1.584 nan 8.290 nan 0.000 0.387 56 T N -0.287 114.163 114.554 -0.173 0.000 2.558 56 T HA -0.070 4.280 4.350 -0.001 0.000 0.363 56 T C 1.561 176.091 174.700 -0.282 0.000 1.069 56 T CA 1.337 63.234 62.100 -0.339 0.000 1.057 56 T CB 0.290 69.067 68.868 -0.152 0.000 0.997 56 T HN 0.631 nan 8.240 nan 0.000 0.548 57 H N -0.333 118.640 119.070 -0.162 0.000 2.481 57 H HA 0.349 4.904 4.556 -0.001 0.000 0.291 57 H C 0.657 175.845 175.328 -0.233 0.000 1.009 57 H CA -0.232 55.744 56.048 -0.120 0.000 1.282 57 H CB 0.298 29.975 29.762 -0.143 0.000 1.457 57 H HN 0.331 nan 8.280 nan 0.000 0.525 58 K N 1.575 121.906 120.400 -0.115 0.000 2.249 58 K HA 0.152 4.472 4.320 -0.001 0.000 0.280 58 K C -0.284 176.157 176.600 -0.265 0.000 1.033 58 K CA -0.386 55.773 56.287 -0.214 0.000 0.946 58 K CB 1.300 33.732 32.500 -0.114 0.000 1.005 58 K HN 0.055 nan 8.250 nan 0.000 0.469 59 M N 1.230 120.605 119.600 -0.374 0.000 2.233 59 M HA 0.069 4.548 4.480 -0.001 0.000 0.350 59 M C 0.773 177.018 176.300 -0.091 0.000 1.176 59 M CA 0.912 56.080 55.300 -0.219 0.000 1.150 59 M CB 0.491 32.962 32.600 -0.215 0.000 1.530 59 M HN 0.994 nan 8.290 nan 0.000 0.459 60 G N 3.570 112.358 108.800 -0.020 0.000 2.256 60 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.272 60 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.272 60 G C 0.286 175.174 174.900 -0.021 0.000 1.076 60 G CA 0.140 45.232 45.100 -0.013 0.000 0.882 60 G HN 0.735 nan 8.290 nan 0.000 0.497 61 E N -0.594 119.595 120.200 -0.019 0.000 2.354 61 E HA 0.217 4.567 4.350 -0.001 0.000 0.203 61 E C 0.988 177.583 176.600 -0.010 0.000 0.841 61 E CA 0.982 57.365 56.400 -0.028 0.000 1.046 61 E CB 0.567 30.231 29.700 -0.060 0.000 1.040 61 E HN 0.653 nan 8.360 nan 0.000 0.504 62 K N 0.201 120.606 120.400 0.008 0.000 2.550 62 K HA 0.423 4.743 4.320 -0.001 0.000 0.252 62 K C -1.518 175.118 176.600 0.061 0.000 0.943 62 K CA -0.245 56.059 56.287 0.028 0.000 0.806 62 K CB 1.612 34.120 32.500 0.015 0.000 1.289 62 K HN -0.167 nan 8.250 nan 0.000 0.435 63 S N 4.730 120.475 115.700 0.075 0.000 2.707 63 S HA 0.405 4.874 4.470 -0.001 0.000 0.312 63 S C -0.440 174.247 174.600 0.145 0.000 1.116 63 S CA -0.870 57.391 58.200 0.102 0.000 1.078 63 S CB 0.498 63.745 63.200 0.078 0.000 0.997 63 S HN 0.486 nan 8.310 nan 0.000 0.477 64 L N 3.594 124.943 121.223 0.211 0.000 2.349 64 L HA 0.537 4.877 4.340 -0.001 0.000 0.275 64 L C -2.325 174.752 176.870 0.346 0.000 1.115 64 L CA -1.996 53.012 54.840 0.280 0.000 0.820 64 L CB 0.053 42.347 42.059 0.392 0.000 1.135 64 L HN 0.285 nan 8.230 nan 0.000 0.445 65 P HA 0.085 nan 4.420 nan 0.000 0.286 65 P C 0.624 178.043 177.300 0.198 0.000 1.261 65 P CA -0.585 62.671 63.100 0.259 0.000 0.821 65 P CB 1.416 33.220 31.700 0.173 0.000 1.013 66 F N 3.133 122.870 119.950 -0.356 0.000 2.381 66 F HA -0.397 4.130 4.527 -0.001 0.000 0.286 66 F C 1.767 177.481 175.800 -0.143 0.000 1.184 66 F CA 2.760 60.356 58.000 -0.674 0.000 1.382 66 F CB -1.559 37.089 39.000 -0.587 0.000 0.863 66 F HN 0.383 nan 8.300 nan 0.000 0.550 67 E N 0.315 120.649 120.200 0.222 0.000 1.998 67 E HA -0.284 4.066 4.350 -0.001 0.000 0.221 67 E C 1.876 178.590 176.600 0.190 0.000 1.018 67 E CA 1.948 58.398 56.400 0.083 0.000 0.891 67 E CB -1.061 28.614 29.700 -0.041 0.000 0.807 67 E HN 0.638 nan 8.360 nan 0.000 0.523 68 E N -0.452 119.833 120.200 0.142 0.000 2.432 68 E HA -0.270 4.079 4.350 -0.001 0.000 0.215 68 E C 1.587 178.305 176.600 0.197 0.000 1.082 68 E CA 1.405 57.890 56.400 0.141 0.000 0.861 68 E CB -0.337 29.440 29.700 0.129 0.000 0.755 68 E HN 0.345 nan 8.360 nan 0.000 0.499 69 F N 0.082 120.116 119.950 0.140 0.000 2.289 69 F HA 0.046 4.573 4.527 -0.001 0.000 0.280 69 F C 2.063 177.977 175.800 0.191 0.000 1.045 69 F CA 0.621 58.721 58.000 0.166 0.000 1.236 69 F CB -0.500 38.625 39.000 0.209 0.000 1.116 69 F HN -0.040 nan 8.300 nan 0.000 0.550 70 L N 1.806 123.311 121.223 0.470 0.000 2.095 70 L HA -0.272 4.067 4.340 -0.001 0.000 0.229 70 L C -1.082 175.867 176.870 0.132 0.000 1.097 70 L CA 2.590 57.672 54.840 0.403 0.000 0.813 70 L CB -1.969 40.391 42.059 0.501 0.000 0.907 70 L HN 0.118 nan 8.230 nan 0.000 0.445 71 P HA -0.246 nan 4.420 nan 0.000 0.214 71 P C 1.505 178.755 177.300 -0.084 0.000 1.169 71 P CA 2.404 65.494 63.100 -0.017 0.000 0.908 71 P CB -0.297 31.397 31.700 -0.010 0.000 0.791 72 A N -1.886 120.853 122.820 -0.136 0.000 2.234 72 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 72 A C 2.091 179.570 177.584 -0.176 0.000 1.167 72 A CA 1.420 53.359 52.037 -0.163 0.000 0.698 72 A CB -1.700 17.192 19.000 -0.181 0.000 0.779 72 A HN 0.289 nan 8.150 nan 0.000 0.475 73 Y N 0.209 120.310 120.300 -0.332 0.000 2.347 73 Y HA 0.056 4.605 4.550 -0.001 0.000 0.294 73 Y C 1.858 177.703 175.900 -0.091 0.000 1.117 73 Y CA 1.306 59.267 58.100 -0.231 0.000 1.184 73 Y CB -0.410 37.939 38.460 -0.185 0.000 1.047 73 Y HN 0.422 nan 8.280 nan 0.000 0.546 74 E N -0.002 119.933 120.200 -0.441 0.000 2.160 74 E HA -0.154 4.195 4.350 -0.001 0.000 0.195 74 E C 1.949 178.380 176.600 -0.281 0.000 0.991 74 E CA 1.110 57.227 56.400 -0.470 0.000 0.810 74 E CB -0.370 29.181 29.700 -0.249 0.000 0.742 74 E HN 0.637 nan 8.360 nan 0.000 0.466 75 G N -0.137 108.556 108.800 -0.179 0.000 3.042 75 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.212 75 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.212 75 G C 1.213 176.064 174.900 -0.081 0.000 1.166 75 G CA -0.145 44.888 45.100 -0.111 0.000 0.767 75 G HN 0.029 nan 8.290 nan 0.000 0.546 76 L N 0.470 121.645 121.223 -0.080 0.000 2.416 76 L HA 0.321 4.661 4.340 -0.001 0.000 0.216 76 L C 2.756 179.613 176.870 -0.022 0.000 1.098 76 L CA 0.653 55.478 54.840 -0.025 0.000 0.840 76 L CB -0.485 41.591 42.059 0.028 0.000 0.981 76 L HN 0.216 nan 8.230 nan 0.000 0.462 77 M N -0.769 118.791 119.600 -0.067 0.000 2.065 77 M HA -0.240 4.239 4.480 -0.001 0.000 0.259 77 M C 1.709 177.987 176.300 -0.036 0.000 1.071 77 M CA 1.908 57.176 55.300 -0.052 0.000 1.109 77 M CB -1.006 31.523 32.600 -0.118 0.000 1.313 77 M HN 0.119 nan 8.290 nan 0.000 0.408 78 D N 0.691 121.059 120.400 -0.053 0.000 2.205 78 D HA -0.129 4.510 4.640 -0.001 0.000 0.190 78 D C 0.674 176.957 176.300 -0.028 0.000 1.002 78 D CA 1.013 54.989 54.000 -0.040 0.000 0.848 78 D CB -0.683 40.090 40.800 -0.045 0.000 0.975 78 D HN 0.346 nan 8.370 nan 0.000 0.449 79 C N 1.665 120.949 119.300 -0.027 0.000 1.820 79 C HA -0.181 4.279 4.460 -0.001 0.000 0.416 79 C C 0.916 175.894 174.990 -0.020 0.000 1.503 79 C CA -0.218 58.786 59.018 -0.023 0.000 1.553 79 C CB -1.025 26.703 27.740 -0.019 0.000 2.775 79 C HN 0.320 nan 8.230 nan 0.000 0.552 80 E N 2.766 122.951 120.200 -0.026 0.000 2.672 80 E HA -0.090 4.260 4.350 -0.001 0.000 0.234 80 E C 0.344 176.930 176.600 -0.024 0.000 1.162 80 E CA 0.385 56.766 56.400 -0.032 0.000 0.952 80 E CB 0.322 29.996 29.700 -0.043 0.000 0.987 80 E HN 0.520 nan 8.360 nan 0.000 0.507 81 Q N 3.856 123.646 119.800 -0.016 0.000 2.314 81 Q HA 0.196 4.535 4.340 -0.001 0.000 0.257 81 Q C 0.244 176.228 176.000 -0.028 0.000 0.975 81 Q CA -0.050 55.759 55.803 0.010 0.000 0.933 81 Q CB 1.242 29.993 28.738 0.022 0.000 1.195 81 Q HN 0.753 nan 8.270 nan 0.000 0.426 82 G N 2.566 111.345 108.800 -0.035 0.000 2.608 82 G HA2 0.113 4.073 3.960 -0.001 0.000 0.291 82 G HA3 0.113 4.073 3.960 -0.001 0.000 0.291 82 G C -0.212 174.455 174.900 -0.388 0.000 1.306 82 G CA 0.629 45.520 45.100 -0.347 0.000 1.085 82 G HN 0.676 nan 8.290 nan 0.000 0.619 83 T N -2.864 111.214 114.554 -0.794 0.000 2.977 83 T HA 0.334 4.684 4.350 -0.001 0.000 0.345 83 T C 0.513 175.136 174.700 -0.129 0.000 1.562 83 T CA -0.115 61.829 62.100 -0.259 0.000 1.090 83 T CB 0.685 69.482 68.868 -0.117 0.000 1.383 83 T HN 0.526 nan 8.240 nan 0.000 0.484 84 F N 3.557 123.527 119.950 0.034 0.000 2.153 84 F HA -0.118 4.409 4.527 -0.001 0.000 0.300 84 F C 2.739 178.557 175.800 0.031 0.000 1.214 84 F CA 3.466 61.536 58.000 0.116 0.000 1.248 84 F CB -1.166 37.888 39.000 0.090 0.000 0.924 84 F HN 0.950 nan 8.300 nan 0.000 0.553 85 A N -0.126 122.732 122.820 0.064 0.000 1.957 85 A HA -0.392 3.928 4.320 -0.001 0.000 0.224 85 A C 1.893 179.385 177.584 -0.154 0.000 1.287 85 A CA 2.763 54.746 52.037 -0.090 0.000 0.682 85 A CB -1.629 17.370 19.000 -0.003 0.000 0.833 85 A HN 0.690 nan 8.150 nan 0.000 0.482 86 D N -1.719 118.567 120.400 -0.190 0.000 2.095 86 D HA -0.129 4.510 4.640 -0.001 0.000 0.192 86 D C 1.820 177.962 176.300 -0.262 0.000 0.990 86 D CA 1.814 55.653 54.000 -0.269 0.000 0.836 86 D CB -0.506 40.050 40.800 -0.407 0.000 0.979 86 D HN 0.560 nan 8.370 nan 0.000 0.447 87 Y N 0.273 120.499 120.300 -0.125 0.000 2.040 87 Y HA -0.223 4.327 4.550 -0.001 0.000 0.275 87 Y C 2.421 178.155 175.900 -0.276 0.000 1.171 87 Y CA 0.776 58.761 58.100 -0.191 0.000 1.123 87 Y CB -0.849 37.577 38.460 -0.058 0.000 0.963 87 Y HN -0.014 nan 8.280 nan 0.000 0.493 88 M N -0.044 119.467 119.600 -0.149 0.000 2.195 88 M HA -0.282 4.198 4.480 -0.001 0.000 0.254 88 M C 1.871 178.048 176.300 -0.205 0.000 1.083 88 M CA 1.674 56.801 55.300 -0.288 0.000 1.069 88 M CB -0.968 31.201 32.600 -0.718 0.000 1.364 88 M HN 0.280 nan 8.290 nan 0.000 0.403 89 E N -0.257 119.829 120.200 -0.190 0.000 2.016 89 E HA 0.018 4.367 4.350 -0.001 0.000 0.190 89 E C 2.056 178.560 176.600 -0.160 0.000 0.985 89 E CA 1.535 57.852 56.400 -0.139 0.000 0.802 89 E CB -0.633 29.001 29.700 -0.109 0.000 0.762 89 E HN 0.441 nan 8.360 nan 0.000 0.448 90 A N 0.732 123.407 122.820 -0.241 0.000 1.923 90 A HA -0.236 4.083 4.320 -0.001 0.000 0.222 90 A C 0.618 178.032 177.584 -0.283 0.000 1.258 90 A CA 1.627 53.478 52.037 -0.309 0.000 0.670 90 A CB -1.106 17.523 19.000 -0.619 0.000 0.834 90 A HN 0.237 nan 8.150 nan 0.000 0.470 91 F N -0.358 119.415 119.950 -0.295 0.000 2.405 91 F HA 0.540 5.067 4.527 -0.001 0.000 0.358 91 F C 1.063 176.447 175.800 -0.693 0.000 1.151 91 F CA 0.098 57.712 58.000 -0.644 0.000 1.161 91 F CB 0.778 39.103 39.000 -1.125 0.000 1.245 91 F HN 0.283 nan 8.300 nan 0.000 0.545 92 K N -0.557 119.801 120.400 -0.069 0.000 1.503 92 K HA -0.125 4.195 4.320 -0.001 0.000 0.103 92 K C 1.616 178.285 176.600 0.114 0.000 2.473 92 K CA 0.801 57.117 56.287 0.049 0.000 1.092 92 K CB -0.288 32.225 32.500 0.021 0.000 2.753 92 K HN 0.483 nan 8.250 nan 0.000 0.353 93 T N -0.822 113.804 114.554 0.120 0.000 3.163 93 T HA 0.077 4.426 4.350 -0.001 0.000 0.260 93 T C 0.933 175.607 174.700 -0.043 0.000 1.156 93 T CA 0.843 62.964 62.100 0.036 0.000 1.072 93 T CB -0.215 68.667 68.868 0.023 0.000 0.937 93 T HN 0.127 nan 8.240 nan 0.000 0.528 94 F N 0.125 120.089 119.950 0.023 0.000 2.784 94 F HA 0.394 4.921 4.527 -0.000 0.000 0.323 94 F C 0.860 176.723 175.800 0.105 0.000 1.085 94 F CA -0.918 57.123 58.000 0.068 0.000 1.196 94 F CB 0.579 39.644 39.000 0.107 0.000 1.053 94 F HN 0.123 nan 8.300 nan 0.000 0.578 95 D N 2.014 122.583 120.400 0.281 0.000 2.619 95 D HA 0.051 4.690 4.640 -0.001 0.000 0.224 95 D C 0.148 176.563 176.300 0.191 0.000 1.133 95 D CA -0.171 54.011 54.000 0.302 0.000 1.017 95 D CB 0.065 41.111 40.800 0.410 0.000 1.077 95 D HN -0.014 nan 8.370 nan 0.000 0.503 96 R N 1.916 122.501 120.500 0.142 0.000 4.045 96 R HA 0.192 4.531 4.340 -0.001 0.000 0.174 96 R C 0.476 176.827 176.300 0.085 0.000 1.805 96 R CA -0.104 56.046 56.100 0.083 0.000 1.368 96 R CB -0.625 29.705 30.300 0.050 0.000 1.362 96 R HN 0.296 nan 8.270 nan 0.000 0.777 97 E N -1.119 119.145 120.200 0.105 0.000 1.374 97 E HA 0.016 4.366 4.350 -0.001 0.000 0.215 97 E C 0.810 177.480 176.600 0.117 0.000 1.048 97 E CA 0.362 56.818 56.400 0.093 0.000 1.129 97 E CB -0.475 29.279 29.700 0.090 0.000 4.608 97 E HN 0.443 nan 8.360 nan 0.000 0.729 98 G N 1.990 110.891 108.800 0.168 0.000 2.205 98 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.261 98 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.261 98 G C 0.923 175.932 174.900 0.182 0.000 0.980 98 G CA 1.244 46.447 45.100 0.171 0.000 0.632 98 G HN 0.220 nan 8.290 nan 0.000 0.533 99 Q N 0.122 120.050 119.800 0.213 0.000 2.364 99 Q HA 0.321 4.661 4.340 -0.001 0.000 0.209 99 Q C 2.035 178.217 176.000 0.304 0.000 0.977 99 Q CA 2.275 58.244 55.803 0.278 0.000 0.885 99 Q CB -0.527 28.372 28.738 0.270 0.000 0.941 99 Q HN 1.928 nan 8.270 nan 0.000 0.464 100 G N -1.989 106.919 108.800 0.180 0.000 2.167 100 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.194 100 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.194 100 G C -0.324 174.044 174.900 -0.886 0.000 1.027 100 G CA -0.060 44.806 45.100 -0.391 0.000 0.717 100 G HN 0.220 nan 8.290 nan 0.000 0.501 101 F N -1.339 118.494 119.950 -0.195 0.000 2.631 101 F HA 0.880 5.407 4.527 -0.001 0.000 0.328 101 F C 0.217 176.126 175.800 0.181 0.000 1.067 101 F CA -1.508 56.431 58.000 -0.102 0.000 0.969 101 F CB 2.034 40.998 39.000 -0.059 0.000 1.332 101 F HN -0.011 nan 8.300 nan 0.000 0.490 102 I N 0.703 121.461 120.570 0.314 0.000 2.651 102 I HA 0.125 4.295 4.170 -0.001 0.000 0.287 102 I C -0.792 175.386 176.117 0.101 0.000 1.244 102 I CA -0.343 61.090 61.300 0.221 0.000 1.061 102 I CB 2.051 40.153 38.000 0.171 0.000 1.286 102 I HN 0.574 nan 8.210 nan 0.000 0.434 103 S N 3.979 119.736 115.700 0.096 0.000 2.737 103 S HA 0.017 4.487 4.470 -0.001 0.000 0.315 103 S C 1.549 176.155 174.600 0.010 0.000 1.236 103 S CA 0.121 58.348 58.200 0.045 0.000 1.093 103 S CB 0.776 64.002 63.200 0.043 0.000 0.832 103 S HN 0.983 nan 8.310 nan 0.000 0.507 104 G N 3.528 112.313 108.800 -0.025 0.000 2.545 104 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.222 104 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.222 104 G C 1.492 176.375 174.900 -0.029 0.000 1.126 104 G CA 1.084 46.144 45.100 -0.068 0.000 0.754 104 G HN 1.180 nan 8.290 nan 0.000 0.583 105 A N 0.626 123.446 122.820 0.000 0.000 1.849 105 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 105 A C 2.180 179.799 177.584 0.058 0.000 1.225 105 A CA 2.263 54.314 52.037 0.023 0.000 0.653 105 A CB -0.837 18.174 19.000 0.018 0.000 0.844 105 A HN 0.296 nan 8.150 nan 0.000 0.453 106 E N -0.607 119.637 120.200 0.073 0.000 2.086 106 E HA -0.253 4.097 4.350 -0.001 0.000 0.205 106 E C 1.992 178.681 176.600 0.149 0.000 1.027 106 E CA 1.799 58.286 56.400 0.145 0.000 0.830 106 E CB -0.641 29.167 29.700 0.180 0.000 0.751 106 E HN 0.532 nan 8.360 nan 0.000 0.456 107 L N 1.437 122.673 121.223 0.023 0.000 1.971 107 L HA -0.205 4.134 4.340 -0.001 0.000 0.215 107 L C 2.403 179.257 176.870 -0.027 0.000 1.072 107 L CA 2.361 57.149 54.840 -0.086 0.000 0.758 107 L CB -0.738 41.184 42.059 -0.227 0.000 0.889 107 L HN 0.000 nan 8.230 nan 0.000 0.433 108 R N -1.948 118.548 120.500 -0.007 0.000 2.328 108 R HA -0.194 4.146 4.340 -0.001 0.000 0.207 108 R C 2.201 178.541 176.300 0.067 0.000 1.056 108 R CA 1.085 57.196 56.100 0.017 0.000 1.016 108 R CB -0.336 29.971 30.300 0.011 0.000 0.872 108 R HN 0.791 nan 8.270 nan 0.000 0.471 109 H N -0.967 118.110 119.070 0.012 0.000 2.355 109 H HA 0.004 4.560 4.556 -0.001 0.000 0.303 109 H C 1.577 176.931 175.328 0.044 0.000 1.061 109 H CA 1.762 57.835 56.048 0.041 0.000 1.368 109 H CB -0.151 29.656 29.762 0.075 0.000 1.412 109 H HN -0.020 nan 8.280 nan 0.000 0.523 110 V N 1.387 121.199 119.914 -0.170 0.000 2.214 110 V HA -0.296 3.824 4.120 -0.001 0.000 0.244 110 V C 2.689 178.695 176.094 -0.148 0.000 1.045 110 V CA 2.152 64.314 62.300 -0.230 0.000 0.993 110 V CB -1.162 30.558 31.823 -0.171 0.000 0.633 110 V HN 0.395 nan 8.190 nan 0.000 0.449 111 L N 1.468 122.668 121.223 -0.038 0.000 2.230 111 L HA -0.256 4.084 4.340 -0.001 0.000 0.217 111 L C 2.486 179.339 176.870 -0.027 0.000 1.090 111 L CA 2.197 57.036 54.840 -0.002 0.000 0.771 111 L CB -1.120 40.970 42.059 0.052 0.000 0.892 111 L HN 0.618 nan 8.230 nan 0.000 0.438 112 S N -1.143 114.527 115.700 -0.051 0.000 2.398 112 S HA 0.121 4.591 4.470 -0.001 0.000 0.220 112 S C 1.959 176.516 174.600 -0.072 0.000 1.046 112 S CA 0.297 58.475 58.200 -0.037 0.000 0.953 112 S CB -0.806 62.392 63.200 -0.003 0.000 0.856 112 S HN 0.313 nan 8.310 nan 0.000 0.506 113 G N 2.880 111.579 108.800 -0.167 0.000 2.551 113 G HA2 0.269 4.229 3.960 -0.001 0.000 0.214 113 G HA3 0.269 4.229 3.960 -0.001 0.000 0.214 113 G C 0.619 175.432 174.900 -0.144 0.000 1.250 113 G CA 0.125 45.119 45.100 -0.177 0.000 0.825 113 G HN 0.471 nan 8.290 nan 0.000 0.549 114 L N 0.718 121.821 121.223 -0.200 0.000 2.483 114 L HA 0.358 4.698 4.340 -0.001 0.000 0.277 114 L C 1.888 178.723 176.870 -0.058 0.000 1.248 114 L CA 0.328 55.116 54.840 -0.086 0.000 0.825 114 L CB -0.696 41.334 42.059 -0.048 0.000 1.096 114 L HN 0.644 nan 8.230 nan 0.000 0.512 115 G N 1.324 110.103 108.800 -0.034 0.000 2.672 115 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.324 115 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.324 115 G C 0.070 174.947 174.900 -0.038 0.000 1.286 115 G CA 0.344 45.423 45.100 -0.035 0.000 1.004 115 G HN 0.772 nan 8.290 nan 0.000 0.548 116 E N 1.709 121.883 120.200 -0.043 0.000 1.936 116 E HA 0.397 4.746 4.350 -0.001 0.000 0.267 116 E C 0.313 176.897 176.600 -0.027 0.000 1.076 116 E CA -0.415 55.959 56.400 -0.043 0.000 0.870 116 E CB 0.305 29.967 29.700 -0.062 0.000 1.093 116 E HN 0.368 nan 8.360 nan 0.000 0.411 117 R N 1.973 122.462 120.500 -0.018 0.000 2.494 117 R HA -0.032 4.308 4.340 -0.001 0.000 0.291 117 R C -0.191 176.112 176.300 0.004 0.000 0.953 117 R CA 0.455 56.549 56.100 -0.010 0.000 1.098 117 R CB 0.035 30.335 30.300 -0.001 0.000 0.911 117 R HN 0.408 nan 8.270 nan 0.000 0.407 118 L N 1.933 123.158 121.223 0.004 0.000 2.292 118 L HA 0.180 4.520 4.340 -0.001 0.000 0.284 118 L C 0.681 177.564 176.870 0.022 0.000 1.065 118 L CA -0.461 54.387 54.840 0.014 0.000 0.806 118 L CB 1.637 43.703 42.059 0.012 0.000 1.175 118 L HN 0.651 nan 8.230 nan 0.000 0.431 119 S N 1.338 117.057 115.700 0.032 0.000 2.642 119 S HA -0.099 4.371 4.470 -0.001 0.000 0.308 119 S C 0.793 175.409 174.600 0.028 0.000 1.255 119 S CA -0.355 57.867 58.200 0.035 0.000 1.057 119 S CB 0.182 63.408 63.200 0.044 0.000 0.785 119 S HN 0.666 nan 8.310 nan 0.000 0.500 120 D N 2.784 123.199 120.400 0.026 0.000 2.351 120 D HA -0.067 4.573 4.640 -0.001 0.000 0.216 120 D C 1.648 177.962 176.300 0.022 0.000 0.968 120 D CA 0.713 54.727 54.000 0.024 0.000 0.899 120 D CB 0.092 40.906 40.800 0.023 0.000 0.907 120 D HN 0.699 nan 8.370 nan 0.000 0.514 121 E N 0.814 121.028 120.200 0.024 0.000 2.028 121 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 121 E C 1.186 177.797 176.600 0.020 0.000 0.988 121 E CA 0.728 57.141 56.400 0.021 0.000 0.799 121 E CB 0.248 29.963 29.700 0.026 0.000 0.755 121 E HN 0.369 nan 8.360 nan 0.000 0.447 122 E N -0.147 120.066 120.200 0.022 0.000 4.220 122 E HA -0.168 4.181 4.350 -0.001 0.000 0.565 122 E C 1.922 178.536 176.600 0.025 0.000 0.551 122 E CA 1.047 57.459 56.400 0.020 0.000 3.748 122 E CB -0.133 29.578 29.700 0.019 0.000 1.795 122 E HN 0.017 nan 8.360 nan 0.000 0.339 123 V N 1.873 121.807 119.914 0.034 0.000 0.750 123 V HA -0.509 3.610 4.120 -0.001 0.000 0.094 123 V C 1.960 178.081 176.094 0.046 0.000 1.079 123 V CA 2.714 65.044 62.300 0.051 0.000 3.119 123 V CB -2.241 29.605 31.823 0.039 0.000 0.411 123 V HN 0.745 nan 8.190 nan 0.000 0.336 124 D N 0.674 121.091 120.400 0.028 0.000 2.177 124 D HA -0.314 4.325 4.640 -0.001 0.000 0.189 124 D C 1.767 178.080 176.300 0.021 0.000 1.002 124 D CA 2.204 56.216 54.000 0.020 0.000 0.845 124 D CB -0.612 40.196 40.800 0.013 0.000 0.960 124 D HN 0.836 nan 8.370 nan 0.000 0.447 125 E N 0.432 120.641 120.200 0.016 0.000 2.144 125 E HA -0.256 4.094 4.350 -0.001 0.000 0.243 125 E C 2.325 178.934 176.600 0.015 0.000 1.043 125 E CA 1.737 58.142 56.400 0.009 0.000 0.952 125 E CB -0.173 29.530 29.700 0.004 0.000 0.849 125 E HN 0.168 nan 8.360 nan 0.000 0.522 126 I N 1.219 121.802 120.570 0.022 0.000 2.087 126 I HA -0.246 3.924 4.170 -0.001 0.000 0.240 126 I C 1.780 177.942 176.117 0.074 0.000 1.054 126 I CA 1.351 62.667 61.300 0.026 0.000 1.311 126 I CB -0.950 37.070 38.000 0.033 0.000 1.024 126 I HN 0.359 nan 8.210 nan 0.000 0.402 127 I N -0.405 120.237 120.570 0.120 0.000 2.278 127 I HA 0.208 4.377 4.170 -0.001 0.000 0.300 127 I C 0.358 176.509 176.117 0.057 0.000 1.174 127 I CA 0.325 61.706 61.300 0.134 0.000 1.347 127 I CB 0.047 38.100 38.000 0.089 0.000 1.473 127 I HN 0.237 nan 8.210 nan 0.000 0.595 128 N N 3.109 121.837 118.700 0.047 0.000 2.460 128 N HA -0.079 4.660 4.740 -0.001 0.000 0.314 128 N C 0.548 176.063 175.510 0.008 0.000 1.626 128 N CA 0.571 53.633 53.050 0.020 0.000 3.220 128 N CB -0.473 38.022 38.487 0.014 0.000 1.570 128 N HN 0.496 nan 8.380 nan 0.000 1.135 129 L N 0.561 121.786 121.223 0.003 0.000 2.296 129 L HA 0.306 4.645 4.340 -0.001 0.000 0.193 129 L C 2.554 179.415 176.870 -0.014 0.000 1.123 129 L CA 1.884 56.713 54.840 -0.018 0.000 0.805 129 L CB -1.654 40.378 42.059 -0.046 0.000 1.004 129 L HN 0.246 nan 8.230 nan 0.000 0.478 130 T N -1.378 113.168 114.554 -0.015 0.000 2.795 130 T HA -0.354 3.995 4.350 -0.001 0.000 0.266 130 T C 0.765 175.496 174.700 0.052 0.000 1.056 130 T CA 1.142 63.247 62.100 0.009 0.000 1.141 130 T CB -1.109 67.771 68.868 0.019 0.000 0.840 130 T HN 0.700 nan 8.240 nan 0.000 0.493 131 D N 0.090 120.521 120.400 0.052 0.000 4.733 131 D HA -0.186 4.453 4.640 -0.001 0.000 0.239 131 D C -0.921 175.415 176.300 0.059 0.000 1.075 131 D CA 0.186 54.212 54.000 0.042 0.000 1.258 131 D CB -1.026 39.788 40.800 0.022 0.000 0.761 131 D HN 0.455 nan 8.370 nan 0.000 0.378 132 L N 3.937 125.183 121.223 0.039 0.000 2.599 132 L HA 0.294 4.634 4.340 -0.001 0.000 0.241 132 L C -0.063 176.777 176.870 -0.049 0.000 1.207 132 L CA -0.471 54.359 54.840 -0.017 0.000 0.987 132 L CB 0.870 42.863 42.059 -0.110 0.000 1.318 132 L HN 0.356 nan 8.230 nan 0.000 0.458 133 Q N 1.712 121.496 119.800 -0.026 0.000 2.311 133 Q HA 0.111 4.451 4.340 -0.001 0.000 0.272 133 Q C 0.838 176.819 176.000 -0.032 0.000 1.012 133 Q CA 0.465 56.253 55.803 -0.024 0.000 0.891 133 Q CB 0.745 29.477 28.738 -0.010 0.000 1.201 133 Q HN 0.462 nan 8.270 nan 0.000 0.391 134 E N 1.665 121.848 120.200 -0.030 0.000 4.479 134 E HA -0.062 4.288 4.350 -0.001 0.000 0.582 134 E C -0.537 176.064 176.600 0.001 0.000 0.647 134 E CA 0.928 57.315 56.400 -0.021 0.000 3.960 134 E CB 0.142 29.832 29.700 -0.017 0.000 2.109 134 E HN 0.628 nan 8.360 nan 0.000 0.296 135 D N -2.920 117.485 120.400 0.008 0.000 2.516 135 D HA 0.060 4.699 4.640 -0.001 0.000 0.179 135 D C 0.295 176.598 176.300 0.007 0.000 0.854 135 D CA 0.151 54.162 54.000 0.019 0.000 1.027 135 D CB -0.174 40.658 40.800 0.053 0.000 4.597 135 D HN 0.223 nan 8.370 nan 0.000 0.486 136 L N 1.654 122.875 121.223 -0.003 0.000 3.398 136 L HA -0.404 3.936 4.340 -0.001 0.000 0.179 136 L C 2.238 179.091 176.870 -0.028 0.000 4.250 136 L CA 2.382 57.211 54.840 -0.018 0.000 0.729 136 L CB -1.293 40.751 42.059 -0.026 0.000 3.389 136 L HN 0.614 nan 8.230 nan 0.000 0.523 137 E N 0.576 120.748 120.200 -0.047 0.000 2.171 137 E HA -0.134 4.215 4.350 -0.001 0.000 0.197 137 E C 1.825 178.403 176.600 -0.036 0.000 0.997 137 E CA 1.447 57.811 56.400 -0.061 0.000 0.810 137 E CB -0.505 29.125 29.700 -0.117 0.000 0.738 137 E HN 0.827 nan 8.360 nan 0.000 0.467 138 G N 0.992 109.781 108.800 -0.019 0.000 2.144 138 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.218 138 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.218 138 G C 0.009 174.908 174.900 -0.002 0.000 0.988 138 G CA 0.163 45.257 45.100 -0.012 0.000 0.659 138 G HN 0.237 nan 8.290 nan 0.000 0.522 139 N N -0.977 117.733 118.700 0.017 0.000 2.457 139 N HA 0.793 5.533 4.740 -0.001 0.000 0.290 139 N C 0.150 175.721 175.510 0.101 0.000 1.232 139 N CA 0.023 53.108 53.050 0.058 0.000 0.852 139 N CB 2.204 40.740 38.487 0.081 0.000 1.313 139 N HN 0.778 nan 8.380 nan 0.000 0.522 140 V N -2.290 117.667 119.914 0.072 0.000 3.103 140 V HA 0.602 4.721 4.120 -0.001 0.000 0.318 140 V C -0.151 175.857 176.094 -0.143 0.000 1.114 140 V CA -0.924 61.354 62.300 -0.036 0.000 1.020 140 V CB 1.806 33.507 31.823 -0.204 0.000 1.085 140 V HN 0.607 nan 8.190 nan 0.000 0.446 141 K N 1.226 121.402 120.400 -0.374 0.000 2.457 141 K HA 0.284 4.603 4.320 -0.001 0.000 0.226 141 K C 0.883 177.168 176.600 -0.525 0.000 1.114 141 K CA -0.430 55.404 56.287 -0.756 0.000 1.089 141 K CB -0.073 31.956 32.500 -0.786 0.000 1.739 141 K HN 0.837 nan 8.250 nan 0.000 0.473 142 Y N 0.145 120.263 120.300 -0.303 0.000 2.065 142 Y HA -0.491 4.058 4.550 -0.001 0.000 0.251 142 Y C 1.674 177.571 175.900 -0.005 0.000 1.258 142 Y CA 1.954 59.889 58.100 -0.276 0.000 1.070 142 Y CB -1.121 37.099 38.460 -0.400 0.000 0.880 142 Y HN 0.644 nan 8.280 nan 0.000 0.509 143 E N 1.164 121.450 120.200 0.144 0.000 2.336 143 E HA -0.353 3.996 4.350 -0.001 0.000 0.247 143 E C 0.211 176.960 176.600 0.248 0.000 0.953 143 E CA 2.002 58.546 56.400 0.241 0.000 0.997 143 E CB -0.506 29.216 29.700 0.036 0.000 0.972 143 E HN 0.726 nan 8.360 nan 0.000 0.542 144 E N 0.098 120.359 120.200 0.101 0.000 2.558 144 E HA -0.061 4.288 4.350 -0.001 0.000 0.235 144 E C -0.298 176.429 176.600 0.212 0.000 1.217 144 E CA 0.570 57.035 56.400 0.107 0.000 0.955 144 E CB -0.127 29.588 29.700 0.025 0.000 1.027 144 E HN 0.391 nan 8.360 nan 0.000 0.491 145 F N 0.849 120.817 119.950 0.030 0.000 1.649 145 F HA -0.200 4.327 4.527 -0.001 0.000 0.396 145 F C 0.883 176.715 175.800 0.055 0.000 1.082 145 F CA 0.332 58.335 58.000 0.006 0.000 1.112 145 F CB -0.346 38.628 39.000 -0.043 0.000 1.703 145 F HN 0.180 nan 8.300 nan 0.000 0.240 146 V N 3.287 123.335 119.914 0.224 0.000 2.427 146 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 146 V C 2.222 178.398 176.094 0.137 0.000 1.051 146 V CA 2.313 64.733 62.300 0.201 0.000 1.048 146 V CB -0.724 31.377 31.823 0.464 0.000 0.666 146 V HN 0.293 nan 8.190 nan 0.000 0.456 147 K N 0.635 121.134 120.400 0.165 0.000 1.984 147 K HA -0.154 4.166 4.320 -0.001 0.000 0.209 147 K C 2.190 178.770 176.600 -0.033 0.000 1.046 147 K CA 1.197 57.512 56.287 0.046 0.000 0.934 147 K CB -0.419 32.094 32.500 0.021 0.000 0.717 147 K HN 0.294 nan 8.250 nan 0.000 0.438 148 K N 1.080 121.454 120.400 -0.044 0.000 2.059 148 K HA -0.158 4.161 4.320 -0.001 0.000 0.212 148 K C 2.186 178.680 176.600 -0.176 0.000 1.050 148 K CA 1.590 57.822 56.287 -0.092 0.000 0.927 148 K CB -0.195 32.268 32.500 -0.062 0.000 0.714 148 K HN -0.061 nan 8.250 nan 0.000 0.447 149 V N 0.948 120.680 119.914 -0.303 0.000 2.427 149 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 149 V C 2.116 178.088 176.094 -0.204 0.000 1.051 149 V CA 1.620 63.715 62.300 -0.342 0.000 1.048 149 V CB -0.298 31.209 31.823 -0.526 0.000 0.666 149 V HN 0.377 nan 8.190 nan 0.000 0.456 150 M N -0.275 119.242 119.600 -0.138 0.000 2.349 150 M HA 0.032 4.512 4.480 -0.001 0.000 0.266 150 M C 2.194 178.467 176.300 -0.044 0.000 1.076 150 M CA 1.357 56.622 55.300 -0.059 0.000 1.126 150 M CB -0.395 32.214 32.600 0.016 0.000 1.392 150 M HN 0.340 nan 8.290 nan 0.000 0.440 151 A N 0.859 123.643 122.820 -0.059 0.000 2.178 151 A HA 0.294 4.614 4.320 -0.001 0.000 0.218 151 A C 1.314 178.875 177.584 -0.039 0.000 1.157 151 A CA 1.052 53.064 52.037 -0.042 0.000 0.689 151 A CB -1.091 17.882 19.000 -0.045 0.000 0.787 151 A HN 0.585 nan 8.150 nan 0.000 0.465 152 G N -1.890 106.871 108.800 -0.064 0.000 2.814 152 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.677 152 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.677 152 G C -1.431 173.396 174.900 -0.122 0.000 1.429 152 G CA -0.262 44.798 45.100 -0.068 0.000 0.868 152 G HN 0.115 nan 8.290 nan 0.000 0.553 153 P HA 0.105 nan 4.420 nan 0.000 0.225 153 P C 0.044 177.039 177.300 -0.509 0.000 1.156 153 P CA 1.043 63.899 63.100 -0.406 0.000 0.787 153 P CB 0.104 31.461 31.700 -0.573 0.000 0.802 154 Y N -0.384 119.906 120.300 -0.017 0.000 2.587 154 Y HA 0.313 4.863 4.550 -0.001 0.000 0.328 154 Y C -1.529 174.363 175.900 -0.013 0.000 0.980 154 Y CA -2.824 55.268 58.100 -0.013 0.000 1.272 154 Y CB -0.334 38.120 38.460 -0.010 0.000 1.094 154 Y HN 0.039 nan 8.280 nan 0.000 0.503 155 P HA 0.264 nan 4.420 nan 0.000 0.341 155 P C -0.629 176.705 177.300 0.057 0.000 1.407 155 P CA 0.038 63.172 63.100 0.056 0.000 0.837 155 P CB 0.847 32.565 31.700 0.029 0.000 2.024 156 D N 0.000 120.420 120.400 0.034 0.000 6.856 156 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 156 D CA 0.000 54.014 54.000 0.024 0.000 0.868 156 D CB 0.000 40.808 40.800 0.014 0.000 0.688 156 D HN 0.000 nan 8.370 nan 0.000 0.683