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 3lni_1_A DATA FIRST_RESID 1 DATA SEQUENCE DWVIPPISCP ENEKGEFPKN LVQIKSNRXX ETKVFYSITG QGADKPPVGV DATA SEQUENCE FIIERETGWL KVTQPLDREA IAKYILYSHA VSSNGEAVAD PMEIVITVTD DATA SEQUENCE QNDNRPEFTQ EVFEGSVAEG AVPGTSVMKV SATDADDDVN TYNAAIAYTI DATA SEQUENCE VSQDPELPHK NMFTVNRDTG VISVLTSGLD RESYPTYTLV VQAADLQGEG DATA SEQUENCE LSTTAKAVIT VKD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 54.024 54.000 0.041 0.000 0.868 1 D CB 0.000 40.838 40.800 0.064 0.000 0.688 2 W N 0.033 121.327 121.300 -0.010 0.000 2.253 2 W HA 0.593 5.248 4.660 -0.007 0.000 0.348 2 W C 0.127 176.626 176.519 -0.034 0.000 1.229 2 W CA -0.456 56.878 57.345 -0.019 0.000 1.335 2 W CB 0.774 30.219 29.460 -0.024 0.000 1.165 2 W HN -0.038 nan 8.180 nan 0.000 0.631 3 V N 3.828 123.878 119.914 0.228 0.000 2.376 3 V HA 0.374 4.489 4.120 -0.008 0.000 0.287 3 V C -1.106 175.041 176.094 0.088 0.000 1.015 3 V CA -0.834 61.527 62.300 0.101 0.000 0.834 3 V CB 0.985 32.823 31.823 0.025 0.000 1.001 3 V HN 0.291 nan 8.190 nan 0.000 0.428 4 I N 8.567 129.162 120.570 0.041 0.000 2.503 4 I HA 0.670 4.836 4.170 -0.008 0.000 0.282 4 I C -2.099 173.996 176.117 -0.036 0.000 1.059 4 I CA -1.705 59.586 61.300 -0.015 0.000 1.081 4 I CB 2.075 40.039 38.000 -0.061 0.000 1.210 4 I HN 0.528 nan 8.210 nan 0.000 0.450 5 P HA 0.562 nan 4.420 nan 0.000 0.279 5 P C -2.821 174.452 177.300 -0.044 0.000 1.276 5 P CA -1.450 61.629 63.100 -0.034 0.000 0.801 5 P CB -0.323 31.361 31.700 -0.027 0.000 1.127 6 P HA 0.229 nan 4.420 nan 0.000 0.268 6 P C -0.556 176.726 177.300 -0.030 0.000 1.204 6 P CA 0.477 63.555 63.100 -0.035 0.000 0.768 6 P CB 0.174 31.861 31.700 -0.022 0.000 0.842 7 I N 1.762 122.308 120.570 -0.040 0.000 2.436 7 I HA 0.359 4.524 4.170 -0.008 0.000 0.289 7 I C 0.211 176.321 176.117 -0.011 0.000 1.010 7 I CA -0.278 61.005 61.300 -0.030 0.000 1.098 7 I CB 1.846 39.806 38.000 -0.067 0.000 1.266 7 I HN 0.309 nan 8.210 nan 0.000 0.434 8 S N 4.521 120.231 115.700 0.017 0.000 2.599 8 S HA 0.804 5.270 4.470 -0.008 0.000 0.294 8 S C -1.027 173.615 174.600 0.070 0.000 1.094 8 S CA -0.755 57.470 58.200 0.041 0.000 0.931 8 S CB 2.199 65.420 63.200 0.035 0.000 1.093 8 S HN 0.749 nan 8.310 nan 0.000 0.488 9 C N 2.381 121.741 119.300 0.099 0.000 2.642 9 C HA 0.717 5.173 4.460 -0.008 0.000 0.344 9 C C -3.069 171.991 174.990 0.117 0.000 1.110 9 C CA -1.252 57.839 59.018 0.122 0.000 1.298 9 C CB 1.101 28.951 27.740 0.185 0.000 1.827 9 C HN 0.823 nan 8.230 nan 0.000 0.467 10 P HA 0.237 nan 4.420 nan 0.000 0.275 10 P C -0.642 176.719 177.300 0.101 0.000 1.228 10 P CA 0.215 63.365 63.100 0.085 0.000 0.786 10 P CB 0.465 32.203 31.700 0.064 0.000 0.927 11 E N 2.081 122.336 120.200 0.091 0.000 2.392 11 E HA 0.080 4.425 4.350 -0.008 0.000 0.256 11 E C -0.142 176.506 176.600 0.080 0.000 1.145 11 E CA -0.591 55.862 56.400 0.089 0.000 0.929 11 E CB -0.222 29.522 29.700 0.073 0.000 0.998 11 E HN 0.259 nan 8.360 nan 0.000 0.442 12 N N 0.055 118.801 118.700 0.076 0.000 2.741 12 N HA -0.177 4.558 4.740 -0.008 0.000 0.250 12 N C -1.106 174.465 175.510 0.102 0.000 1.115 12 N CA 1.231 54.325 53.050 0.073 0.000 0.724 12 N CB -1.473 37.045 38.487 0.051 0.000 1.090 12 N HN 0.655 nan 8.380 nan 0.000 0.558 13 E N 0.898 121.189 120.200 0.152 0.000 2.392 13 E HA 0.114 4.459 4.350 -0.008 0.000 0.264 13 E C 0.942 177.688 176.600 0.243 0.000 1.024 13 E CA 0.175 56.674 56.400 0.165 0.000 0.903 13 E CB 0.908 30.702 29.700 0.156 0.000 0.963 13 E HN 0.424 nan 8.360 nan 0.000 0.432 14 K N 0.590 121.060 120.400 0.117 0.000 2.450 14 K HA 0.780 5.095 4.320 -0.008 0.000 0.248 14 K C 0.394 176.957 176.600 -0.062 0.000 1.056 14 K CA -0.408 55.954 56.287 0.125 0.000 0.974 14 K CB 1.267 33.810 32.500 0.071 0.000 1.334 14 K HN 0.599 nan 8.250 nan 0.000 0.516 15 G N -0.089 108.680 108.800 -0.053 0.000 2.466 15 G HA2 -0.166 3.790 3.960 -0.008 0.000 0.316 15 G HA3 -0.166 3.790 3.960 -0.008 0.000 0.316 15 G C -1.414 173.351 174.900 -0.225 0.000 1.270 15 G CA -0.520 44.487 45.100 -0.155 0.000 0.982 15 G HN 0.754 nan 8.290 nan 0.000 0.506 16 E N -0.695 119.361 120.200 -0.241 0.000 2.354 16 E HA 0.560 4.905 4.350 -0.008 0.000 0.269 16 E C -0.675 175.695 176.600 -0.384 0.000 1.036 16 E CA -0.197 56.096 56.400 -0.179 0.000 0.876 16 E CB 0.408 30.044 29.700 -0.107 0.000 1.009 16 E HN 0.313 nan 8.360 nan 0.000 0.416 17 F N 2.791 122.720 119.950 -0.035 0.000 2.561 17 F HA 0.404 4.925 4.527 -0.009 0.000 0.321 17 F C -1.686 174.092 175.800 -0.037 0.000 1.065 17 F CA -1.869 56.108 58.000 -0.039 0.000 0.934 17 F CB 1.060 40.034 39.000 -0.044 0.000 1.215 17 F HN 0.399 nan 8.300 nan 0.000 0.471 18 P HA 0.381 nan 4.420 nan 0.000 0.277 18 P C -1.661 175.654 177.300 0.025 0.000 1.271 18 P CA -0.782 62.422 63.100 0.175 0.000 0.795 18 P CB 0.681 32.444 31.700 0.105 0.000 1.101 19 K N 1.101 121.524 120.400 0.037 0.000 2.345 19 K HA 0.353 4.668 4.320 -0.008 0.000 0.255 19 K C -0.496 176.100 176.600 -0.007 0.000 0.934 19 K CA -0.797 55.452 56.287 -0.063 0.000 0.801 19 K CB 1.230 33.659 32.500 -0.118 0.000 1.137 19 K HN 0.285 nan 8.250 nan 0.000 0.424 20 N N 2.439 121.087 118.700 -0.087 0.000 2.407 20 N HA 0.019 4.755 4.740 -0.008 0.000 0.250 20 N C 0.449 176.007 175.510 0.081 0.000 1.236 20 N CA 0.341 53.354 53.050 -0.062 0.000 0.879 20 N CB 0.673 38.919 38.487 -0.401 0.000 1.088 20 N HN 0.496 nan 8.380 nan 0.000 0.450 21 L N 0.788 122.142 121.223 0.219 0.000 2.783 21 L HA 0.322 4.657 4.340 -0.008 0.000 0.174 21 L C 0.364 177.396 176.870 0.271 0.000 1.235 21 L CA 0.150 55.109 54.840 0.199 0.000 0.862 21 L CB -0.062 42.090 42.059 0.155 0.000 1.249 21 L HN 0.404 nan 8.230 nan 0.000 0.518 22 V N -2.736 117.346 119.914 0.281 0.000 3.147 22 V HA 0.426 4.542 4.120 -0.008 0.000 0.306 22 V C -1.096 174.907 176.094 -0.152 0.000 1.209 22 V CA -0.811 61.560 62.300 0.119 0.000 1.023 22 V CB 1.806 33.623 31.823 -0.010 0.000 1.059 22 V HN 0.293 nan 8.190 nan 0.000 0.435 23 Q N 2.203 121.575 119.800 -0.713 0.000 2.303 23 Q HA 0.514 4.849 4.340 -0.008 0.000 0.257 23 Q C -1.103 174.579 176.000 -0.530 0.000 0.941 23 Q CA -0.778 54.416 55.803 -1.015 0.000 0.931 23 Q CB 1.373 29.129 28.738 -1.636 0.000 1.215 23 Q HN 0.734 nan 8.270 nan 0.000 0.437 24 I N 3.809 124.111 120.570 -0.446 0.000 2.428 24 I HA 0.363 4.528 4.170 -0.008 0.000 0.289 24 I C -0.003 175.823 176.117 -0.484 0.000 1.019 24 I CA 0.092 61.197 61.300 -0.325 0.000 1.351 24 I CB 1.096 38.962 38.000 -0.223 0.000 1.412 24 I HN 0.662 nan 8.210 nan 0.000 0.513 25 K N 2.535 122.792 120.400 -0.237 0.000 2.532 25 K HA 0.610 4.925 4.320 -0.008 0.000 0.265 25 K C -1.254 175.282 176.600 -0.107 0.000 0.948 25 K CA -0.442 55.729 56.287 -0.193 0.000 0.842 25 K CB 2.244 34.640 32.500 -0.174 0.000 1.392 25 K HN 0.608 nan 8.250 nan 0.000 0.436 26 S N 0.512 116.168 115.700 -0.073 0.000 2.549 26 S HA 0.248 4.714 4.470 -0.008 0.000 0.280 26 S C -0.118 174.396 174.600 -0.144 0.000 1.109 26 S CA -0.736 57.320 58.200 -0.240 0.000 0.905 26 S CB 1.379 64.298 63.200 -0.469 0.000 1.081 26 S HN 0.774 nan 8.310 nan 0.000 0.477 27 N N 1.415 120.019 118.700 -0.160 0.000 2.609 27 N HA -0.005 4.730 4.740 -0.008 0.000 0.190 27 N C 0.215 175.669 175.510 -0.093 0.000 1.157 27 N CA 0.559 53.545 53.050 -0.106 0.000 0.918 27 N CB 0.086 38.516 38.487 -0.096 0.000 0.978 27 N HN 0.341 nan 8.380 nan 0.000 0.448 32 T N 1.190 115.724 114.554 -0.034 0.000 2.807 32 T HA 0.445 4.791 4.350 -0.008 0.000 0.277 32 T C -0.043 174.631 174.700 -0.043 0.000 1.006 32 T CA -1.035 61.051 62.100 -0.023 0.000 1.006 32 T CB 1.364 70.231 68.868 -0.002 0.000 1.274 32 T HN 0.316 nan 8.240 nan 0.000 0.569 33 K N 1.395 121.776 120.400 -0.031 0.000 2.378 33 K HA 0.416 4.731 4.320 -0.008 0.000 0.288 33 K C -0.929 175.592 176.600 -0.131 0.000 1.057 33 K CA -0.331 55.897 56.287 -0.099 0.000 0.971 33 K CB -0.261 32.193 32.500 -0.075 0.000 0.975 33 K HN 0.389 nan 8.250 nan 0.000 0.475 34 V N 5.660 125.407 119.914 -0.278 0.000 2.539 34 V HA 0.407 4.523 4.120 -0.008 0.000 0.292 34 V C -0.520 175.220 176.094 -0.589 0.000 1.045 34 V CA -0.697 61.401 62.300 -0.336 0.000 0.945 34 V CB 0.805 32.359 31.823 -0.449 0.000 0.993 34 V HN 0.549 nan 8.190 nan 0.000 0.464 35 F N 3.079 122.839 119.950 -0.316 0.000 2.444 35 F HA 0.609 5.131 4.527 -0.008 0.000 0.342 35 F C -0.244 175.402 175.800 -0.256 0.000 1.121 35 F CA -0.681 57.194 58.000 -0.208 0.000 0.997 35 F CB 1.146 40.110 39.000 -0.061 0.000 1.130 35 F HN 0.350 nan 8.300 nan 0.000 0.454 36 Y N 1.190 121.624 120.300 0.223 0.000 2.352 36 Y HA 0.594 5.140 4.550 -0.008 0.000 0.326 36 Y C 0.451 176.486 175.900 0.224 0.000 1.166 36 Y CA -0.581 57.654 58.100 0.226 0.000 1.182 36 Y CB 1.738 40.303 38.460 0.174 0.000 1.216 36 Y HN 0.588 nan 8.280 nan 0.000 0.474 37 S N 2.371 118.309 115.700 0.396 0.000 2.596 37 S HA 0.861 5.326 4.470 -0.008 0.000 0.270 37 S C -1.250 173.538 174.600 0.313 0.000 1.155 37 S CA -1.002 57.370 58.200 0.287 0.000 0.827 37 S CB 1.382 64.693 63.200 0.185 0.000 1.130 37 S HN 0.643 nan 8.310 nan 0.000 0.467 38 I N -0.335 120.378 120.570 0.238 0.000 2.608 38 I HA 0.826 4.991 4.170 -0.008 0.000 0.295 38 I C -0.340 175.905 176.117 0.213 0.000 1.049 38 I CA -0.785 60.660 61.300 0.241 0.000 1.063 38 I CB 2.260 40.351 38.000 0.151 0.000 1.248 38 I HN 0.843 nan 8.210 nan 0.000 0.424 39 T N 1.119 115.838 114.554 0.274 0.000 2.930 39 T HA 0.968 5.313 4.350 -0.008 0.000 0.290 39 T C 0.060 174.889 174.700 0.215 0.000 1.052 39 T CA -0.377 61.851 62.100 0.214 0.000 1.017 39 T CB 1.631 70.629 68.868 0.216 0.000 1.137 39 T HN 1.846 nan 8.240 nan 0.000 0.511 40 G N 0.557 109.460 108.800 0.171 0.000 2.392 40 G HA2 0.095 4.050 3.960 -0.008 0.000 0.677 40 G HA3 0.095 4.050 3.960 -0.008 0.000 0.677 40 G C -1.289 173.712 174.900 0.169 0.000 1.334 40 G CA -1.183 44.023 45.100 0.176 0.000 0.961 40 G HN 0.922 nan 8.290 nan 0.000 0.616 41 Q N 0.216 120.121 119.800 0.174 0.000 2.271 41 Q HA 0.404 4.739 4.340 -0.008 0.000 0.273 41 Q C 1.351 177.553 176.000 0.337 0.000 1.051 41 Q CA 1.322 57.242 55.803 0.195 0.000 0.901 41 Q CB 0.863 29.688 28.738 0.145 0.000 1.174 41 Q HN 2.323 nan 8.270 nan 0.000 0.385 42 G N 1.411 110.398 108.800 0.311 0.000 2.238 42 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.217 42 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.217 42 G C 0.423 175.469 174.900 0.244 0.000 0.996 42 G CA 0.207 45.514 45.100 0.344 0.000 0.632 42 G HN 0.718 nan 8.290 nan 0.000 0.503 43 A N 0.659 123.602 122.820 0.204 0.000 2.284 43 A HA 0.560 4.875 4.320 -0.008 0.000 0.219 43 A C 1.596 179.244 177.584 0.107 0.000 2.353 43 A CA 1.517 53.650 52.037 0.159 0.000 1.164 43 A CB -0.156 18.942 19.000 0.164 0.000 1.293 43 A HN 0.624 nan 8.150 nan 0.000 0.586 44 D N -0.231 120.228 120.400 0.099 0.000 2.369 44 D HA 0.195 4.830 4.640 -0.008 0.000 0.211 44 D C 0.168 176.505 176.300 0.061 0.000 1.077 44 D CA 0.260 54.301 54.000 0.067 0.000 0.842 44 D CB 0.200 41.031 40.800 0.053 0.000 0.947 44 D HN 0.323 nan 8.370 nan 0.000 0.509 45 K N 0.504 120.952 120.400 0.079 0.000 2.328 45 K HA 0.491 4.806 4.320 -0.008 0.000 0.246 45 K C -2.844 173.805 176.600 0.081 0.000 0.955 45 K CA -2.379 53.950 56.287 0.070 0.000 0.817 45 K CB 2.110 34.653 32.500 0.072 0.000 1.208 45 K HN -0.248 nan 8.250 nan 0.000 0.432 46 P HA -0.055 nan 4.420 nan 0.000 0.260 46 P C -2.450 174.906 177.300 0.093 0.000 1.172 46 P CA -0.521 62.616 63.100 0.062 0.000 0.760 46 P CB -0.290 31.435 31.700 0.042 0.000 0.773 47 P HA 0.047 nan 4.420 nan 0.000 0.280 47 P C -0.382 176.958 177.300 0.066 0.000 1.300 47 P CA 0.034 63.181 63.100 0.078 0.000 0.785 47 P CB 0.419 32.170 31.700 0.085 0.000 0.874 48 V N 3.811 123.749 119.914 0.040 0.000 2.599 48 V HA 0.230 4.346 4.120 -0.008 0.000 0.300 48 V C 1.787 177.881 176.094 0.001 0.000 1.034 48 V CA 1.580 63.900 62.300 0.033 0.000 1.115 48 V CB -0.182 31.656 31.823 0.025 0.000 0.934 48 V HN 1.005 nan 8.190 nan 0.000 0.485 49 G N 3.653 112.459 108.800 0.009 0.000 2.155 49 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.257 49 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.257 49 G C 0.579 175.414 174.900 -0.109 0.000 0.983 49 G CA 0.338 45.426 45.100 -0.020 0.000 0.676 49 G HN 0.677 nan 8.290 nan 0.000 0.528 50 V N -1.085 118.714 119.914 -0.193 0.000 2.407 50 V HA 0.127 4.242 4.120 -0.008 0.000 0.248 50 V C 1.207 176.846 176.094 -0.758 0.000 1.055 50 V CA 1.824 63.822 62.300 -0.503 0.000 1.049 50 V CB -0.424 31.002 31.823 -0.662 0.000 0.662 50 V HN 0.352 nan 8.190 nan 0.000 0.455 51 F N -0.105 119.777 119.950 -0.114 0.000 2.495 51 F HA 0.700 5.222 4.527 -0.008 0.000 0.327 51 F C -0.064 175.729 175.800 -0.012 0.000 1.103 51 F CA -1.263 56.690 58.000 -0.077 0.000 0.949 51 F CB 1.387 40.314 39.000 -0.122 0.000 1.142 51 F HN -0.062 nan 8.300 nan 0.000 0.457 52 I N 0.969 121.648 120.570 0.182 0.000 3.002 52 I HA 0.755 4.920 4.170 -0.008 0.000 0.310 52 I C -1.593 174.624 176.117 0.166 0.000 1.087 52 I CA -1.063 60.325 61.300 0.146 0.000 1.017 52 I CB 2.734 40.796 38.000 0.103 0.000 1.226 52 I HN 0.617 nan 8.210 nan 0.000 0.443 53 I N 1.885 122.552 120.570 0.161 0.000 2.608 53 I HA 0.357 4.523 4.170 -0.008 0.000 0.295 53 I C -0.380 175.847 176.117 0.184 0.000 1.049 53 I CA -0.467 60.937 61.300 0.173 0.000 1.063 53 I CB 2.140 40.243 38.000 0.172 0.000 1.248 53 I HN 0.710 nan 8.210 nan 0.000 0.424 54 E N 6.262 126.580 120.200 0.197 0.000 2.265 54 E HA 0.051 4.396 4.350 -0.008 0.000 0.272 54 E C 0.847 177.583 176.600 0.227 0.000 1.067 54 E CA -0.133 56.385 56.400 0.197 0.000 0.900 54 E CB 0.759 30.589 29.700 0.216 0.000 1.017 54 E HN 0.516 nan 8.360 nan 0.000 0.431 55 R N 3.482 124.119 120.500 0.230 0.000 2.127 55 R HA -0.213 4.122 4.340 -0.008 0.000 0.238 55 R C 0.833 177.279 176.300 0.243 0.000 1.134 55 R CA 1.596 57.868 56.100 0.287 0.000 0.975 55 R CB 0.038 30.530 30.300 0.320 0.000 0.865 55 R HN 0.486 nan 8.270 nan 0.000 0.447 56 E N 0.012 120.301 120.200 0.149 0.000 2.389 56 E HA -0.017 4.328 4.350 -0.008 0.000 0.199 56 E C 1.454 178.135 176.600 0.135 0.000 0.978 56 E CA 1.072 57.484 56.400 0.020 0.000 0.912 56 E CB 0.770 30.426 29.700 -0.073 0.000 0.907 56 E HN 0.600 nan 8.360 nan 0.000 0.494 57 T N -3.516 111.132 114.554 0.157 0.000 3.015 57 T HA 0.210 4.555 4.350 -0.008 0.000 0.250 57 T C 1.639 176.276 174.700 -0.104 0.000 1.057 57 T CA 0.605 62.760 62.100 0.091 0.000 1.066 57 T CB 0.666 69.658 68.868 0.207 0.000 0.959 57 T HN 0.187 nan 8.240 nan 0.000 0.488 58 G N 0.583 109.319 108.800 -0.107 0.000 2.159 58 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.256 58 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.256 58 G C -0.132 174.604 174.900 -0.273 0.000 0.977 58 G CA -0.197 44.625 45.100 -0.463 0.000 0.652 58 G HN 0.621 nan 8.290 nan 0.000 0.531 59 W N 0.028 121.285 121.300 -0.070 0.000 2.529 59 W HA 0.579 5.234 4.660 -0.009 0.000 0.319 59 W C 0.689 177.207 176.519 -0.001 0.000 1.362 59 W CA -0.841 56.485 57.345 -0.032 0.000 1.348 59 W CB 0.484 29.939 29.460 -0.009 0.000 1.403 59 W HN 0.217 nan 8.180 nan 0.000 0.519 60 L N 5.951 127.331 121.223 0.261 0.000 2.331 60 L HA 0.361 4.696 4.340 -0.008 0.000 0.278 60 L C -0.453 176.568 176.870 0.252 0.000 1.106 60 L CA 0.058 55.015 54.840 0.195 0.000 0.824 60 L CB 0.250 42.362 42.059 0.088 0.000 1.142 60 L HN 0.336 nan 8.230 nan 0.000 0.443 61 K N 3.382 123.918 120.400 0.227 0.000 2.508 61 K HA 0.617 4.932 4.320 -0.008 0.000 0.260 61 K C -1.706 175.040 176.600 0.243 0.000 0.949 61 K CA -0.885 55.525 56.287 0.206 0.000 0.834 61 K CB 2.521 35.106 32.500 0.141 0.000 1.365 61 K HN 0.339 nan 8.250 nan 0.000 0.437 62 V N 1.744 121.780 119.914 0.203 0.000 2.483 62 V HA 0.285 4.400 4.120 -0.008 0.000 0.295 62 V C 0.611 176.749 176.094 0.073 0.000 1.035 62 V CA 0.017 62.349 62.300 0.053 0.000 0.896 62 V CB 1.492 33.373 31.823 0.096 0.000 0.986 62 V HN 1.006 nan 8.190 nan 0.000 0.447 63 T N 2.500 116.985 114.554 -0.115 0.000 3.040 63 T HA 0.295 4.641 4.350 -0.008 0.000 0.250 63 T C 0.274 174.757 174.700 -0.362 0.000 1.058 63 T CA 0.449 62.501 62.100 -0.079 0.000 0.988 63 T CB -0.126 68.672 68.868 -0.117 0.000 0.993 63 T HN 0.908 nan 8.240 nan 0.000 0.519 64 Q N -0.393 119.015 119.800 -0.652 0.000 2.575 64 Q HA 0.569 4.904 4.340 -0.008 0.000 0.290 64 Q C -3.448 172.037 176.000 -0.858 0.000 0.963 64 Q CA -2.460 52.688 55.803 -1.092 0.000 0.783 64 Q CB 0.603 29.008 28.738 -0.556 0.000 1.467 64 Q HN -0.097 nan 8.270 nan 0.000 0.402 65 P HA 0.109 nan 4.420 nan 0.000 0.268 65 P C -0.801 176.431 177.300 -0.113 0.000 1.205 65 P CA 0.116 63.111 63.100 -0.176 0.000 0.771 65 P CB 0.432 32.084 31.700 -0.079 0.000 0.858 66 L N 1.816 123.038 121.223 -0.001 0.000 2.387 66 L HA 0.551 4.886 4.340 -0.008 0.000 0.266 66 L C 0.419 177.324 176.870 0.058 0.000 1.059 66 L CA -0.470 54.395 54.840 0.042 0.000 0.801 66 L CB 0.867 43.003 42.059 0.128 0.000 1.223 66 L HN 0.282 nan 8.230 nan 0.000 0.456 67 D N -0.013 120.433 120.400 0.076 0.000 2.473 67 D HA 0.185 4.820 4.640 -0.008 0.000 0.253 67 D C 0.549 176.885 176.300 0.060 0.000 1.233 67 D CA -0.478 53.554 54.000 0.054 0.000 0.908 67 D CB 1.292 42.110 40.800 0.030 0.000 1.170 67 D HN 0.375 nan 8.370 nan 0.000 0.558 68 R N 2.213 122.746 120.500 0.056 0.000 2.120 68 R HA -0.130 4.206 4.340 -0.008 0.000 0.234 68 R C 0.571 176.878 176.300 0.011 0.000 1.123 68 R CA 1.355 57.479 56.100 0.041 0.000 0.975 68 R CB 0.397 30.721 30.300 0.039 0.000 0.866 68 R HN 0.348 nan 8.270 nan 0.000 0.446 69 E N -0.538 119.668 120.200 0.010 0.000 2.427 69 E HA -0.005 4.340 4.350 -0.008 0.000 0.196 69 E C 1.331 177.926 176.600 -0.008 0.000 1.028 69 E CA 0.833 57.232 56.400 -0.001 0.000 0.864 69 E CB 0.254 29.955 29.700 0.002 0.000 0.813 69 E HN 0.398 nan 8.360 nan 0.000 0.514 70 A N 0.224 123.041 122.820 -0.004 0.000 1.862 70 A HA 0.223 4.538 4.320 -0.008 0.000 0.211 70 A C 0.764 178.320 177.584 -0.046 0.000 1.220 70 A CA 0.578 52.607 52.037 -0.013 0.000 0.616 70 A CB 0.378 19.381 19.000 0.005 0.000 0.878 70 A HN 0.146 nan 8.150 nan 0.000 0.453 71 I N -1.579 118.950 120.570 -0.067 0.000 2.534 71 I HA 0.408 4.573 4.170 -0.008 0.000 0.286 71 I C 0.523 176.545 176.117 -0.158 0.000 1.094 71 I CA -0.345 60.836 61.300 -0.198 0.000 1.055 71 I CB 2.222 39.952 38.000 -0.450 0.000 1.225 71 I HN 0.177 nan 8.210 nan 0.000 0.435 72 A N 5.296 128.037 122.820 -0.132 0.000 2.195 72 A HA 0.217 4.532 4.320 -0.008 0.000 0.210 72 A C 0.696 178.251 177.584 -0.049 0.000 1.165 72 A CA 0.617 52.623 52.037 -0.052 0.000 0.806 72 A CB 0.246 19.226 19.000 -0.034 0.000 0.847 72 A HN 0.649 nan 8.150 nan 0.000 0.482 73 K N -0.522 119.781 120.400 -0.161 0.000 2.565 73 K HA 0.490 4.805 4.320 -0.008 0.000 0.251 73 K C -2.148 174.326 176.600 -0.210 0.000 0.956 73 K CA -0.528 55.705 56.287 -0.091 0.000 0.809 73 K CB 1.026 33.489 32.500 -0.061 0.000 1.267 73 K HN 0.138 nan 8.250 nan 0.000 0.438 74 Y N 3.607 123.901 120.300 -0.010 0.000 2.387 74 Y HA 0.493 5.039 4.550 -0.007 0.000 0.336 74 Y C 0.101 175.944 175.900 -0.094 0.000 1.067 74 Y CA -0.791 57.294 58.100 -0.024 0.000 1.114 74 Y CB 1.554 39.994 38.460 -0.032 0.000 1.208 74 Y HN 0.327 nan 8.280 nan 0.000 0.458 75 I N 5.326 125.948 120.570 0.086 0.000 2.420 75 I HA 0.344 4.509 4.170 -0.008 0.000 0.282 75 I C -0.946 175.180 176.117 0.016 0.000 1.019 75 I CA -0.225 61.069 61.300 -0.009 0.000 1.130 75 I CB 0.608 38.607 38.000 -0.001 0.000 1.262 75 I HN 0.389 nan 8.210 nan 0.000 0.454 76 L N 5.564 126.723 121.223 -0.107 0.000 2.303 76 L HA 0.592 4.927 4.340 -0.008 0.000 0.266 76 L C -1.242 175.478 176.870 -0.250 0.000 1.011 76 L CA -1.027 53.786 54.840 -0.046 0.000 0.818 76 L CB 1.877 43.885 42.059 -0.085 0.000 1.326 76 L HN 0.343 nan 8.230 nan 0.000 0.435 77 Y N -0.352 119.900 120.300 -0.079 0.000 2.409 77 Y HA 0.357 4.903 4.550 -0.008 0.000 0.343 77 Y C 0.276 176.043 175.900 -0.223 0.000 0.973 77 Y CA -0.685 57.288 58.100 -0.211 0.000 1.064 77 Y CB 2.374 40.708 38.460 -0.211 0.000 1.207 77 Y HN 0.552 nan 8.280 nan 0.000 0.452 78 S N 2.736 118.239 115.700 -0.328 0.000 2.578 78 S HA 0.554 5.019 4.470 -0.008 0.000 0.283 78 S C -0.998 173.365 174.600 -0.395 0.000 1.195 78 S CA -0.696 57.358 58.200 -0.243 0.000 1.050 78 S CB 0.856 63.881 63.200 -0.292 0.000 1.012 78 S HN 0.674 nan 8.310 nan 0.000 0.511 79 H N 0.268 119.452 119.070 0.189 0.000 2.747 79 H HA 0.707 5.259 4.556 -0.008 0.000 0.371 79 H C -0.807 174.798 175.328 0.461 0.000 1.161 79 H CA -0.880 55.353 56.048 0.307 0.000 1.167 79 H CB 2.166 32.039 29.762 0.185 0.000 1.732 79 H HN 0.916 nan 8.280 nan 0.000 0.544 80 A N 2.481 125.601 122.820 0.500 0.000 2.375 80 A HA 0.525 4.840 4.320 -0.008 0.000 0.291 80 A C -1.034 176.609 177.584 0.099 0.000 1.160 80 A CA -0.527 51.622 52.037 0.187 0.000 0.747 80 A CB 0.736 19.774 19.000 0.064 0.000 1.170 80 A HN 0.326 nan 8.150 nan 0.000 0.458 81 V N 2.643 122.590 119.914 0.055 0.000 2.531 81 V HA 0.536 4.651 4.120 -0.008 0.000 0.301 81 V C 0.734 176.884 176.094 0.094 0.000 1.034 81 V CA -0.331 62.016 62.300 0.077 0.000 0.865 81 V CB 1.859 33.733 31.823 0.084 0.000 0.995 81 V HN 1.120 nan 8.190 nan 0.000 0.424 82 S N 2.959 118.698 115.700 0.065 0.000 2.589 82 S HA 0.088 4.553 4.470 -0.008 0.000 0.265 82 S C 1.481 176.159 174.600 0.130 0.000 1.342 82 S CA 0.191 58.447 58.200 0.092 0.000 1.005 82 S CB 1.027 64.251 63.200 0.041 0.000 0.909 82 S HN 1.130 nan 8.310 nan 0.000 0.555 83 S N 1.049 116.860 115.700 0.184 0.000 2.442 83 S HA -0.119 4.347 4.470 -0.008 0.000 0.236 83 S C 1.177 175.782 174.600 0.009 0.000 1.007 83 S CA 0.996 59.267 58.200 0.118 0.000 0.965 83 S CB -0.736 62.591 63.200 0.212 0.000 0.773 83 S HN 0.744 nan 8.310 nan 0.000 0.504 84 N N 1.327 120.039 118.700 0.019 0.000 2.467 84 N HA 0.228 4.963 4.740 -0.008 0.000 0.184 84 N C 1.206 176.708 175.510 -0.013 0.000 1.106 84 N CA 0.823 53.873 53.050 -0.001 0.000 0.892 84 N CB 0.282 38.773 38.487 0.006 0.000 0.969 84 N HN 0.682 nan 8.380 nan 0.000 0.454 85 G N -0.352 108.439 108.800 -0.014 0.000 2.163 85 G HA2 -0.183 3.773 3.960 -0.008 0.000 0.213 85 G HA3 -0.183 3.773 3.960 -0.008 0.000 0.213 85 G C -0.487 174.413 174.900 -0.000 0.000 0.991 85 G CA -0.426 44.662 45.100 -0.021 0.000 0.653 85 G HN 0.182 nan 8.290 nan 0.000 0.518 86 E N 0.506 120.713 120.200 0.012 0.000 2.175 86 E HA 0.622 4.967 4.350 -0.008 0.000 0.278 86 E C 0.604 177.226 176.600 0.037 0.000 0.969 86 E CA 0.074 56.487 56.400 0.022 0.000 0.796 86 E CB 1.606 31.316 29.700 0.016 0.000 1.104 86 E HN 0.779 nan 8.360 nan 0.000 0.395 87 A N 2.332 125.186 122.820 0.056 0.000 2.548 87 A HA 0.112 4.427 4.320 -0.008 0.000 0.247 87 A C 1.136 178.757 177.584 0.062 0.000 1.067 87 A CA -0.071 52.018 52.037 0.087 0.000 0.757 87 A CB -0.041 19.035 19.000 0.126 0.000 0.996 87 A HN 0.495 nan 8.150 nan 0.000 0.504 88 V N -0.394 119.547 119.914 0.044 0.000 3.621 88 V HA 0.614 4.729 4.120 -0.008 0.000 0.285 88 V C 0.587 176.665 176.094 -0.025 0.000 1.346 88 V CA 0.684 62.980 62.300 -0.005 0.000 1.104 88 V CB -1.365 30.431 31.823 -0.046 0.000 0.913 88 V HN 1.598 nan 8.190 nan 0.000 0.432 89 A N -0.736 122.116 122.820 0.053 0.000 2.609 89 A HA 0.658 4.974 4.320 -0.008 0.000 0.291 89 A C -1.505 176.263 177.584 0.306 0.000 1.096 89 A CA -0.605 51.496 52.037 0.105 0.000 0.684 89 A CB 1.151 20.063 19.000 -0.146 0.000 1.282 89 A HN 0.150 nan 8.150 nan 0.000 0.412 90 D N 1.408 122.030 120.400 0.370 0.000 2.345 90 D HA 0.428 5.063 4.640 -0.008 0.000 0.247 90 D C -2.362 174.152 176.300 0.356 0.000 1.108 90 D CA -0.649 53.535 54.000 0.307 0.000 0.894 90 D CB 0.800 41.728 40.800 0.213 0.000 1.203 90 D HN 0.123 nan 8.370 nan 0.000 0.430 91 P HA -0.031 nan 4.420 nan 0.000 0.263 91 P C -0.299 176.768 177.300 -0.388 0.000 1.175 91 P CA 0.331 63.254 63.100 -0.295 0.000 0.761 91 P CB 0.386 31.880 31.700 -0.344 0.000 0.794 92 M N 2.522 121.545 119.600 -0.961 0.000 2.227 92 M HA 0.247 4.723 4.480 -0.008 0.000 0.335 92 M C 0.033 175.899 176.300 -0.724 0.000 1.053 92 M CA -0.687 54.033 55.300 -0.966 0.000 0.973 92 M CB 1.044 32.625 32.600 -1.698 0.000 1.623 92 M HN 0.248 nan 8.290 nan 0.000 0.434 93 E N 4.905 124.681 120.200 -0.707 0.000 2.480 93 E HA 0.133 4.478 4.350 -0.008 0.000 0.258 93 E C -1.429 174.818 176.600 -0.589 0.000 0.984 93 E CA 0.217 56.018 56.400 -1.000 0.000 0.930 93 E CB 0.521 29.789 29.700 -0.719 0.000 0.936 93 E HN 0.690 nan 8.360 nan 0.000 0.466 94 I N 5.221 125.463 120.570 -0.546 0.000 2.382 94 I HA 0.182 4.347 4.170 -0.008 0.000 0.286 94 I C -0.712 175.236 176.117 -0.282 0.000 1.002 94 I CA -0.933 60.160 61.300 -0.344 0.000 1.135 94 I CB 1.801 39.621 38.000 -0.301 0.000 1.288 94 I HN 0.253 nan 8.210 nan 0.000 0.448 95 V N 7.615 127.403 119.914 -0.209 0.000 2.350 95 V HA 0.391 4.507 4.120 -0.008 0.000 0.276 95 V C 0.195 176.215 176.094 -0.123 0.000 1.028 95 V CA -0.360 61.854 62.300 -0.145 0.000 0.860 95 V CB 1.377 33.135 31.823 -0.108 0.000 0.990 95 V HN 0.469 nan 8.190 nan 0.000 0.453 96 I N 4.224 124.728 120.570 -0.110 0.000 2.328 96 I HA 0.288 4.454 4.170 -0.008 0.000 0.287 96 I C 0.356 176.505 176.117 0.053 0.000 1.012 96 I CA -0.136 61.113 61.300 -0.086 0.000 1.195 96 I CB 1.427 39.242 38.000 -0.307 0.000 1.350 96 I HN 0.474 nan 8.210 nan 0.000 0.464 97 T N 5.977 120.555 114.554 0.041 0.000 2.749 97 T HA 0.243 4.588 4.350 -0.008 0.000 0.295 97 T C 0.221 174.987 174.700 0.110 0.000 0.936 97 T CA -0.385 61.752 62.100 0.062 0.000 1.060 97 T CB 1.070 69.953 68.868 0.026 0.000 0.904 97 T HN 0.206 nan 8.240 nan 0.000 0.500 98 V N 5.546 125.546 119.914 0.144 0.000 2.408 98 V HA 0.271 4.386 4.120 -0.008 0.000 0.267 98 V C 1.138 177.285 176.094 0.089 0.000 1.047 98 V CA -0.782 61.612 62.300 0.157 0.000 0.937 98 V CB 0.258 32.204 31.823 0.206 0.000 0.999 98 V HN 1.060 nan 8.190 nan 0.000 0.472 99 T N 0.844 115.445 114.554 0.079 0.000 2.913 99 T HA 0.396 4.741 4.350 -0.008 0.000 0.287 99 T C -0.353 174.376 174.700 0.048 0.000 1.008 99 T CA -0.767 61.364 62.100 0.052 0.000 1.067 99 T CB 1.529 70.423 68.868 0.044 0.000 0.996 99 T HN 0.595 nan 8.240 nan 0.000 0.513 100 D N 0.919 121.338 120.400 0.033 0.000 2.304 100 D HA 0.242 4.877 4.640 -0.008 0.000 0.250 100 D C -0.292 176.027 176.300 0.032 0.000 1.107 100 D CA -0.154 53.863 54.000 0.028 0.000 0.885 100 D CB 0.721 41.529 40.800 0.014 0.000 1.192 100 D HN 0.332 nan 8.370 nan 0.000 0.436 101 Q N 1.868 121.687 119.800 0.032 0.000 2.306 101 Q HA 0.260 4.596 4.340 -0.008 0.000 0.265 101 Q C -0.564 175.450 176.000 0.024 0.000 1.022 101 Q CA -0.765 55.056 55.803 0.031 0.000 0.853 101 Q CB 1.434 30.192 28.738 0.033 0.000 1.327 101 Q HN 0.414 nan 8.270 nan 0.000 0.449 102 N N 2.480 121.195 118.700 0.024 0.000 2.671 102 N HA -0.039 4.696 4.740 -0.008 0.000 0.274 102 N C -0.533 174.986 175.510 0.014 0.000 1.188 102 N CA 0.141 53.201 53.050 0.018 0.000 1.065 102 N CB 0.112 38.610 38.487 0.020 0.000 1.415 102 N HN 0.391 nan 8.380 nan 0.000 0.511 103 D N -0.125 120.283 120.400 0.013 0.000 2.469 103 D HA 0.076 4.711 4.640 -0.008 0.000 0.215 103 D C -0.620 175.685 176.300 0.008 0.000 1.154 103 D CA -0.120 53.888 54.000 0.013 0.000 0.832 103 D CB -0.171 40.639 40.800 0.017 0.000 1.008 103 D HN 0.144 nan 8.370 nan 0.000 0.506 104 N N 1.378 120.081 118.700 0.004 0.000 2.354 104 N HA 0.220 4.955 4.740 -0.008 0.000 0.287 104 N C -0.286 175.220 175.510 -0.008 0.000 1.016 104 N CA -0.547 52.502 53.050 -0.001 0.000 0.871 104 N CB 2.622 41.107 38.487 -0.003 0.000 1.299 104 N HN 0.224 nan 8.380 nan 0.000 0.482 105 R N 1.197 121.693 120.500 -0.006 0.000 2.531 105 R HA 0.519 4.854 4.340 -0.008 0.000 0.273 105 R C -2.616 173.665 176.300 -0.031 0.000 1.070 105 R CA -1.273 54.818 56.100 -0.015 0.000 1.112 105 R CB -0.184 30.115 30.300 -0.002 0.000 1.049 105 R HN 0.145 nan 8.270 nan 0.000 0.508 106 P HA -0.046 nan 4.420 nan 0.000 0.268 106 P C -1.240 176.005 177.300 -0.093 0.000 1.208 106 P CA 0.094 63.126 63.100 -0.114 0.000 0.777 106 P CB 0.507 32.085 31.700 -0.203 0.000 0.875 107 E N 1.448 121.595 120.200 -0.088 0.000 2.256 107 E HA 0.436 4.782 4.350 -0.008 0.000 0.268 107 E C -1.092 175.510 176.600 0.003 0.000 0.877 107 E CA -0.773 55.620 56.400 -0.011 0.000 0.757 107 E CB 0.758 30.485 29.700 0.045 0.000 1.183 107 E HN 0.108 nan 8.360 nan 0.000 0.418 108 F N 1.664 121.708 119.950 0.155 0.000 2.553 108 F HA 0.021 4.545 4.527 -0.006 0.000 0.356 108 F C 2.177 178.091 175.800 0.189 0.000 1.142 108 F CA 0.718 58.874 58.000 0.259 0.000 1.322 108 F CB 1.125 40.352 39.000 0.378 0.000 1.126 108 F HN 0.703 nan 8.300 nan 0.000 0.599 109 T N -1.399 113.430 114.554 0.457 0.000 3.035 109 T HA 0.029 4.374 4.350 -0.008 0.000 0.268 109 T C 0.365 175.082 174.700 0.029 0.000 1.109 109 T CA 0.689 62.923 62.100 0.224 0.000 1.119 109 T CB -0.188 68.825 68.868 0.242 0.000 0.900 109 T HN 0.617 nan 8.240 nan 0.000 0.503 110 Q N -0.649 119.047 119.800 -0.174 0.000 2.456 110 Q HA 0.409 4.745 4.340 -0.008 0.000 0.283 110 Q C 0.188 175.952 176.000 -0.394 0.000 1.084 110 Q CA -0.706 54.798 55.803 -0.497 0.000 0.801 110 Q CB 2.329 30.411 28.738 -1.094 0.000 1.434 110 Q HN 0.139 nan 8.270 nan 0.000 0.419 111 E N -0.135 119.906 120.200 -0.264 0.000 2.072 111 E HA -0.014 4.331 4.350 -0.008 0.000 0.190 111 E C -0.206 176.271 176.600 -0.205 0.000 0.982 111 E CA 0.791 57.096 56.400 -0.158 0.000 0.803 111 E CB 0.594 30.241 29.700 -0.088 0.000 0.755 111 E HN 0.172 nan 8.360 nan 0.000 0.453 112 V N 1.556 121.301 119.914 -0.282 0.000 2.443 112 V HA 0.253 4.368 4.120 -0.008 0.000 0.293 112 V C -0.944 174.977 176.094 -0.289 0.000 1.021 112 V CA -0.626 61.559 62.300 -0.192 0.000 0.848 112 V CB 0.998 32.755 31.823 -0.109 0.000 0.998 112 V HN 0.020 nan 8.190 nan 0.000 0.424 113 F N 2.651 122.540 119.950 -0.101 0.000 2.404 113 F HA 0.545 5.067 4.527 -0.008 0.000 0.339 113 F C 0.804 176.556 175.800 -0.081 0.000 1.105 113 F CA -0.451 57.499 58.000 -0.083 0.000 1.087 113 F CB 1.248 40.187 39.000 -0.102 0.000 1.143 113 F HN 0.386 nan 8.300 nan 0.000 0.491 114 E N 1.806 122.065 120.200 0.099 0.000 2.179 114 E HA 0.629 4.974 4.350 -0.008 0.000 0.275 114 E C -0.016 176.603 176.600 0.032 0.000 0.945 114 E CA -0.487 55.936 56.400 0.038 0.000 0.792 114 E CB 2.148 31.855 29.700 0.012 0.000 1.125 114 E HN 0.830 nan 8.360 nan 0.000 0.397 115 G N 0.424 109.223 108.800 -0.002 0.000 2.766 115 G HA2 0.635 4.590 3.960 -0.008 0.000 0.288 115 G HA3 0.635 4.590 3.960 -0.008 0.000 0.288 115 G C -1.051 173.843 174.900 -0.011 0.000 1.408 115 G CA -0.556 44.534 45.100 -0.017 0.000 0.852 115 G HN 0.498 nan 8.290 nan 0.000 0.487 116 S N -2.338 113.361 115.700 -0.001 0.000 2.547 116 S HA 0.756 5.221 4.470 -0.008 0.000 0.270 116 S C -1.793 172.834 174.600 0.044 0.000 1.150 116 S CA -0.702 57.514 58.200 0.027 0.000 0.850 116 S CB 1.811 65.029 63.200 0.030 0.000 1.118 116 S HN 1.811 nan 8.310 nan 0.000 0.461 117 V N 1.066 121.028 119.914 0.079 0.000 2.851 117 V HA 0.806 4.921 4.120 -0.008 0.000 0.307 117 V C 0.033 176.180 176.094 0.089 0.000 1.129 117 V CA -0.182 62.175 62.300 0.096 0.000 0.932 117 V CB 1.575 33.500 31.823 0.170 0.000 1.024 117 V HN 1.766 nan 8.190 nan 0.000 0.426 118 A N 3.832 126.691 122.820 0.065 0.000 2.511 118 A HA 0.272 4.587 4.320 -0.008 0.000 0.242 118 A C 1.093 178.713 177.584 0.061 0.000 1.069 118 A CA 0.786 52.856 52.037 0.055 0.000 0.763 118 A CB 0.165 19.188 19.000 0.038 0.000 1.001 118 A HN 1.085 nan 8.150 nan 0.000 0.498 119 E N 2.285 122.520 120.200 0.059 0.000 2.097 119 E HA -0.210 4.135 4.350 -0.008 0.000 0.196 119 E C 1.597 178.219 176.600 0.037 0.000 1.000 119 E CA 1.484 57.919 56.400 0.058 0.000 0.804 119 E CB -0.139 29.592 29.700 0.052 0.000 0.740 119 E HN 0.838 nan 8.360 nan 0.000 0.454 120 G N -0.063 108.754 108.800 0.028 0.000 3.233 120 G HA2 0.301 4.256 3.960 -0.008 0.000 0.227 120 G HA3 0.301 4.256 3.960 -0.008 0.000 0.227 120 G C 0.137 175.045 174.900 0.015 0.000 1.175 120 G CA 0.235 45.346 45.100 0.019 0.000 0.781 120 G HN 0.340 nan 8.290 nan 0.000 0.542 121 A N 0.772 123.604 122.820 0.019 0.000 2.548 121 A HA 0.422 4.737 4.320 -0.008 0.000 0.247 121 A C 0.939 178.525 177.584 0.003 0.000 1.067 121 A CA -0.036 52.011 52.037 0.017 0.000 0.757 121 A CB -0.025 18.993 19.000 0.031 0.000 0.996 121 A HN 1.065 nan 8.150 nan 0.000 0.504 122 V N 1.392 121.307 119.914 0.003 0.000 2.740 122 V HA 0.333 4.449 4.120 -0.008 0.000 0.303 122 V C -2.411 173.676 176.094 -0.011 0.000 1.054 122 V CA -1.861 60.436 62.300 -0.004 0.000 1.106 122 V CB -0.068 31.754 31.823 -0.001 0.000 0.957 122 V HN 0.724 nan 8.190 nan 0.000 0.486 123 P HA 0.287 nan 4.420 nan 0.000 0.262 123 P C 0.964 178.256 177.300 -0.014 0.000 1.182 123 P CA 1.798 64.881 63.100 -0.028 0.000 0.761 123 P CB 0.580 32.261 31.700 -0.032 0.000 0.795 124 G N 1.386 110.181 108.800 -0.009 0.000 2.179 124 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.220 124 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.220 124 G C 0.232 175.138 174.900 0.010 0.000 0.990 124 G CA -0.197 44.904 45.100 0.001 0.000 0.646 124 G HN 0.576 nan 8.290 nan 0.000 0.517 125 T N 2.533 117.096 114.554 0.014 0.000 2.779 125 T HA 0.499 4.844 4.350 -0.008 0.000 0.296 125 T C 0.778 175.499 174.700 0.035 0.000 0.938 125 T CA 0.528 62.642 62.100 0.023 0.000 1.119 125 T CB 1.273 70.157 68.868 0.026 0.000 0.891 125 T HN 0.325 nan 8.240 nan 0.000 0.526 126 S N 2.506 118.221 115.700 0.025 0.000 2.549 126 S HA 0.099 4.564 4.470 -0.008 0.000 0.286 126 S C 1.300 175.915 174.600 0.026 0.000 1.314 126 S CA -0.713 57.499 58.200 0.020 0.000 1.062 126 S CB 0.777 63.980 63.200 0.005 0.000 0.865 126 S HN 0.542 nan 8.310 nan 0.000 0.498 127 V N 3.232 123.158 119.914 0.020 0.000 2.743 127 V HA 0.326 4.441 4.120 -0.008 0.000 0.237 127 V C 0.383 176.460 176.094 -0.027 0.000 1.113 127 V CA 0.836 63.142 62.300 0.011 0.000 1.141 127 V CB -0.247 31.587 31.823 0.018 0.000 0.873 127 V HN 0.931 nan 8.190 nan 0.000 0.486 128 M N -1.421 118.143 119.600 -0.059 0.000 3.147 128 M HA 0.540 5.015 4.480 -0.008 0.000 0.276 128 M C -1.477 174.750 176.300 -0.121 0.000 1.211 128 M CA -0.795 54.460 55.300 -0.076 0.000 0.820 128 M CB 2.350 34.900 32.600 -0.083 0.000 1.621 128 M HN -0.130 nan 8.290 nan 0.000 0.507 129 K N 1.620 121.933 120.400 -0.145 0.000 2.427 129 K HA 0.752 5.068 4.320 -0.008 0.000 0.252 129 K C -1.478 174.871 176.600 -0.418 0.000 0.931 129 K CA -0.781 55.368 56.287 -0.230 0.000 0.793 129 K CB 2.638 35.047 32.500 -0.151 0.000 1.211 129 K HN 0.739 nan 8.250 nan 0.000 0.426 130 V N -0.001 119.540 119.914 -0.621 0.000 2.630 130 V HA 0.776 4.891 4.120 -0.008 0.000 0.305 130 V C -0.741 174.979 176.094 -0.623 0.000 1.046 130 V CA -0.475 61.185 62.300 -1.067 0.000 0.934 130 V CB 1.550 32.774 31.823 -0.999 0.000 1.003 130 V HN 0.793 nan 8.190 nan 0.000 0.451 131 S N 1.787 117.331 115.700 -0.260 0.000 2.546 131 S HA 0.974 5.439 4.470 -0.008 0.000 0.274 131 S C -0.370 174.426 174.600 0.327 0.000 1.121 131 S CA -0.247 58.005 58.200 0.087 0.000 0.887 131 S CB 1.637 64.902 63.200 0.109 0.000 1.094 131 S HN 1.878 nan 8.310 nan 0.000 0.474 132 A N 1.426 124.367 122.820 0.203 0.000 2.498 132 A HA 0.958 5.273 4.320 -0.008 0.000 0.298 132 A C -0.129 177.455 177.584 0.001 0.000 1.075 132 A CA -0.786 51.230 52.037 -0.036 0.000 0.714 132 A CB 1.478 20.169 19.000 -0.516 0.000 1.299 132 A HN 1.168 nan 8.150 nan 0.000 0.407 133 T N -1.427 113.113 114.554 -0.024 0.000 2.940 133 T HA 0.764 5.110 4.350 -0.008 0.000 0.288 133 T C -1.297 173.373 174.700 -0.050 0.000 1.045 133 T CA -0.592 61.498 62.100 -0.017 0.000 1.018 133 T CB 2.034 70.909 68.868 0.011 0.000 1.151 133 T HN 0.558 nan 8.240 nan 0.000 0.529 134 D N -0.333 120.043 120.400 -0.039 0.000 2.890 134 D HA 0.453 5.088 4.640 -0.008 0.000 0.233 134 D C 0.507 176.793 176.300 -0.024 0.000 1.306 134 D CA -0.624 53.351 54.000 -0.041 0.000 0.929 134 D CB 2.136 42.901 40.800 -0.059 0.000 1.512 134 D HN 0.696 nan 8.370 nan 0.000 0.568 135 A N 3.573 126.383 122.820 -0.016 0.000 2.209 135 A HA 0.024 4.339 4.320 -0.008 0.000 0.212 135 A C 0.784 178.362 177.584 -0.010 0.000 1.158 135 A CA 0.568 52.599 52.037 -0.010 0.000 0.742 135 A CB 0.042 19.039 19.000 -0.005 0.000 0.790 135 A HN 0.520 nan 8.150 nan 0.000 0.472 136 D N 0.100 120.492 120.400 -0.012 0.000 2.414 136 D HA 0.133 4.768 4.640 -0.008 0.000 0.259 136 D C -0.573 175.717 176.300 -0.016 0.000 1.269 136 D CA -0.159 53.835 54.000 -0.009 0.000 1.028 136 D CB 0.263 41.060 40.800 -0.005 0.000 1.093 136 D HN 0.114 nan 8.370 nan 0.000 0.545 137 D N 0.269 120.658 120.400 -0.017 0.000 2.393 137 D HA 0.023 4.659 4.640 -0.008 0.000 0.232 137 D C 0.129 176.401 176.300 -0.048 0.000 1.192 137 D CA -0.165 53.818 54.000 -0.028 0.000 0.882 137 D CB 0.612 41.399 40.800 -0.023 0.000 1.038 137 D HN 0.147 nan 8.370 nan 0.000 0.499 138 D N 2.341 122.711 120.400 -0.050 0.000 2.348 138 D HA -0.045 4.591 4.640 -0.008 0.000 0.211 138 D C 1.694 177.942 176.300 -0.087 0.000 0.998 138 D CA 0.324 54.284 54.000 -0.067 0.000 0.873 138 D CB 0.603 41.374 40.800 -0.048 0.000 0.925 138 D HN 0.225 nan 8.370 nan 0.000 0.524 139 V N 0.629 120.499 119.914 -0.072 0.000 2.407 139 V HA -0.062 4.053 4.120 -0.008 0.000 0.245 139 V C 1.681 177.715 176.094 -0.100 0.000 1.041 139 V CA 1.318 63.574 62.300 -0.073 0.000 1.040 139 V CB -0.257 31.536 31.823 -0.049 0.000 0.671 139 V HN 0.303 nan 8.190 nan 0.000 0.455 140 N N -0.365 118.276 118.700 -0.098 0.000 2.250 140 N HA 0.068 4.804 4.740 -0.008 0.000 0.190 140 N C 0.790 176.213 175.510 -0.145 0.000 1.116 140 N CA 0.874 53.864 53.050 -0.101 0.000 0.881 140 N CB 1.109 39.563 38.487 -0.055 0.000 1.006 140 N HN 0.657 nan 8.380 nan 0.000 0.491 141 T N -3.057 111.391 114.554 -0.177 0.000 2.804 141 T HA 0.400 4.745 4.350 -0.008 0.000 0.290 141 T C -0.048 174.457 174.700 -0.325 0.000 1.099 141 T CA -0.582 61.406 62.100 -0.187 0.000 1.011 141 T CB 0.838 69.685 68.868 -0.035 0.000 1.291 141 T HN -0.061 nan 8.240 nan 0.000 0.523 142 Y N 0.240 120.532 120.300 -0.014 0.000 2.457 142 Y HA 0.299 4.849 4.550 0.000 0.000 0.263 142 Y C 2.064 177.948 175.900 -0.028 0.000 1.164 142 Y CA -0.609 57.478 58.100 -0.021 0.000 1.274 142 Y CB -0.264 38.183 38.460 -0.020 0.000 1.097 142 Y HN 0.496 nan 8.280 nan 0.000 0.523 143 N N 0.702 119.451 118.700 0.081 0.000 2.519 143 N HA -0.076 4.659 4.740 -0.008 0.000 0.186 143 N C 1.271 176.785 175.510 0.007 0.000 1.062 143 N CA 1.061 54.136 53.050 0.042 0.000 0.910 143 N CB 0.064 38.567 38.487 0.026 0.000 0.958 143 N HN 0.359 nan 8.380 nan 0.000 0.445 144 A N -0.844 121.972 122.820 -0.007 0.000 2.589 144 A HA 0.574 4.889 4.320 -0.008 0.000 0.283 144 A C 0.408 177.968 177.584 -0.039 0.000 1.187 144 A CA -0.323 51.696 52.037 -0.030 0.000 0.957 144 A CB 0.252 19.233 19.000 -0.033 0.000 1.175 144 A HN 0.107 nan 8.150 nan 0.000 0.532 145 A N 0.951 123.763 122.820 -0.014 0.000 2.506 145 A HA 0.615 4.931 4.320 -0.008 0.000 0.320 145 A C -0.137 177.409 177.584 -0.062 0.000 1.424 145 A CA -0.143 51.890 52.037 -0.008 0.000 1.044 145 A CB -0.641 18.410 19.000 0.084 0.000 1.140 145 A HN 0.414 nan 8.150 nan 0.000 0.538 146 I N 2.254 122.744 120.570 -0.135 0.000 2.395 146 I HA 0.402 4.567 4.170 -0.008 0.000 0.289 146 I C 0.736 176.654 176.117 -0.331 0.000 1.023 146 I CA 0.115 61.243 61.300 -0.287 0.000 1.350 146 I CB 1.618 39.356 38.000 -0.437 0.000 1.409 146 I HN 0.626 nan 8.210 nan 0.000 0.507 147 A N 6.796 129.423 122.820 -0.322 0.000 2.318 147 A HA 0.661 4.977 4.320 -0.008 0.000 0.324 147 A C -1.240 176.142 177.584 -0.337 0.000 1.170 147 A CA -0.386 51.501 52.037 -0.251 0.000 0.810 147 A CB 0.406 19.349 19.000 -0.094 0.000 1.198 147 A HN 0.556 nan 8.150 nan 0.000 0.484 148 Y N 1.348 121.655 120.300 0.011 0.000 2.308 148 Y HA 0.548 5.092 4.550 -0.010 0.000 0.329 148 Y C 1.162 177.090 175.900 0.047 0.000 1.111 148 Y CA 0.127 58.255 58.100 0.046 0.000 1.179 148 Y CB 1.779 40.267 38.460 0.047 0.000 1.201 148 Y HN 0.749 nan 8.280 nan 0.000 0.483 149 T N 0.195 114.877 114.554 0.212 0.000 2.883 149 T HA 0.704 5.049 4.350 -0.008 0.000 0.296 149 T C -0.836 173.942 174.700 0.130 0.000 1.117 149 T CA -0.919 61.262 62.100 0.136 0.000 1.006 149 T CB 1.436 70.357 68.868 0.089 0.000 1.191 149 T HN 0.437 nan 8.240 nan 0.000 0.508 150 I N 2.237 122.861 120.570 0.090 0.000 2.331 150 I HA 0.264 4.429 4.170 -0.008 0.000 0.292 150 I C 1.006 177.162 176.117 0.065 0.000 0.998 150 I CA -0.774 60.569 61.300 0.071 0.000 1.267 150 I CB 1.774 39.813 38.000 0.065 0.000 1.386 150 I HN 0.509 nan 8.210 nan 0.000 0.476 151 V N 4.089 124.039 119.914 0.061 0.000 2.500 151 V HA -0.015 4.100 4.120 -0.008 0.000 0.243 151 V C 0.749 176.872 176.094 0.047 0.000 1.039 151 V CA 1.169 63.502 62.300 0.054 0.000 1.053 151 V CB 0.103 31.959 31.823 0.055 0.000 0.695 151 V HN 0.899 nan 8.190 nan 0.000 0.463 152 S N -0.988 114.741 115.700 0.048 0.000 2.565 152 S HA 0.565 5.030 4.470 -0.008 0.000 0.269 152 S C -1.204 173.435 174.600 0.066 0.000 1.153 152 S CA -0.695 57.535 58.200 0.051 0.000 0.835 152 S CB 2.430 65.655 63.200 0.042 0.000 1.122 152 S HN 0.274 nan 8.310 nan 0.000 0.462 153 Q N 0.711 120.561 119.800 0.083 0.000 2.285 153 Q HA 0.548 4.883 4.340 -0.008 0.000 0.269 153 Q C -2.322 173.757 176.000 0.132 0.000 1.030 153 Q CA -0.332 55.552 55.803 0.134 0.000 0.788 153 Q CB 1.952 30.785 28.738 0.159 0.000 1.266 153 Q HN 0.809 nan 8.270 nan 0.000 0.438 154 D N 5.167 125.656 120.400 0.149 0.000 2.757 154 D HA 0.471 5.106 4.640 -0.008 0.000 0.249 154 D C -2.526 173.796 176.300 0.037 0.000 1.168 154 D CA -1.673 52.375 54.000 0.080 0.000 0.870 154 D CB 2.124 42.947 40.800 0.038 0.000 1.411 154 D HN 0.242 nan 8.370 nan 0.000 0.525 155 P HA 0.160 nan 4.420 nan 0.000 0.274 155 P C -0.412 176.893 177.300 0.009 0.000 1.246 155 P CA -0.196 62.865 63.100 -0.064 0.000 0.795 155 P CB 0.727 32.330 31.700 -0.162 0.000 1.006 156 E N 0.266 120.447 120.200 -0.033 0.000 2.296 156 E HA 0.205 4.550 4.350 -0.008 0.000 0.196 156 E C -0.229 176.303 176.600 -0.114 0.000 1.143 156 E CA 0.035 56.423 56.400 -0.020 0.000 1.145 156 E CB -0.315 29.381 29.700 -0.006 0.000 1.215 156 E HN 0.316 nan 8.360 nan 0.000 0.447 157 L N 0.727 121.789 121.223 -0.268 0.000 2.401 157 L HA 0.305 4.640 4.340 -0.008 0.000 0.266 157 L C -1.757 174.698 176.870 -0.692 0.000 0.991 157 L CA -2.063 52.421 54.840 -0.593 0.000 0.818 157 L CB 2.400 43.849 42.059 -1.016 0.000 1.321 157 L HN -0.131 nan 8.230 nan 0.000 0.413 158 P HA -0.055 nan 4.420 nan 0.000 0.229 158 P C -0.461 176.689 177.300 -0.251 0.000 1.160 158 P CA 1.126 64.025 63.100 -0.333 0.000 0.777 158 P CB 0.098 31.713 31.700 -0.142 0.000 0.814 159 H N -2.469 116.545 119.070 -0.094 0.000 2.966 159 H HA 0.544 5.095 4.556 -0.008 0.000 0.330 159 H C -0.055 175.234 175.328 -0.066 0.000 1.292 159 H CA -1.337 54.669 56.048 -0.070 0.000 1.127 159 H CB 0.442 30.170 29.762 -0.056 0.000 1.863 159 H HN -0.218 nan 8.280 nan 0.000 0.543 160 K N -0.086 120.382 120.400 0.113 0.000 2.102 160 K HA 0.319 4.635 4.320 -0.008 0.000 0.244 160 K C -0.510 176.143 176.600 0.089 0.000 1.021 160 K CA -0.619 55.708 56.287 0.066 0.000 0.913 160 K CB 0.272 32.802 32.500 0.051 0.000 1.062 160 K HN 0.749 nan 8.250 nan 0.000 0.485 161 N N 0.032 118.756 118.700 0.040 0.000 2.780 161 N HA -0.144 4.591 4.740 -0.008 0.000 0.248 161 N C 0.333 175.810 175.510 -0.056 0.000 1.102 161 N CA 0.813 53.873 53.050 0.016 0.000 0.697 161 N CB -1.155 37.343 38.487 0.018 0.000 1.028 161 N HN 0.618 nan 8.380 nan 0.000 0.554 162 M N -1.062 118.414 119.600 -0.206 0.000 2.159 162 M HA 0.015 4.490 4.480 -0.008 0.000 0.263 162 M C 0.681 176.495 176.300 -0.810 0.000 1.063 162 M CA 1.537 56.475 55.300 -0.604 0.000 1.110 162 M CB -0.572 31.388 32.600 -1.066 0.000 1.374 162 M HN 0.177 nan 8.290 nan 0.000 0.411 163 F N -1.553 118.314 119.950 -0.138 0.000 2.598 163 F HA 0.563 5.085 4.527 -0.008 0.000 0.327 163 F C 0.504 176.271 175.800 -0.056 0.000 1.057 163 F CA -0.874 57.064 58.000 -0.102 0.000 0.957 163 F CB 1.518 40.445 39.000 -0.122 0.000 1.278 163 F HN -0.287 nan 8.300 nan 0.000 0.484 164 T N 0.306 114.960 114.554 0.166 0.000 2.864 164 T HA 0.658 5.004 4.350 -0.008 0.000 0.299 164 T C -1.950 172.793 174.700 0.071 0.000 1.166 164 T CA -0.608 61.547 62.100 0.091 0.000 1.007 164 T CB 1.815 70.713 68.868 0.050 0.000 1.219 164 T HN 0.541 nan 8.240 nan 0.000 0.506 165 V N 3.494 123.439 119.914 0.052 0.000 2.604 165 V HA 0.586 4.701 4.120 -0.008 0.000 0.305 165 V C -0.342 175.780 176.094 0.045 0.000 1.043 165 V CA -0.985 61.333 62.300 0.030 0.000 0.888 165 V CB 1.867 33.711 31.823 0.034 0.000 0.995 165 V HN 0.928 nan 8.190 nan 0.000 0.429 166 N N 5.265 123.981 118.700 0.026 0.000 2.475 166 N HA 0.135 4.870 4.740 -0.008 0.000 0.267 166 N C 1.195 176.772 175.510 0.113 0.000 1.169 166 N CA 0.076 53.154 53.050 0.047 0.000 0.947 166 N CB 1.159 39.658 38.487 0.021 0.000 1.061 166 N HN 0.852 nan 8.380 nan 0.000 0.466 167 R N 2.639 123.214 120.500 0.126 0.000 2.193 167 R HA 0.000 4.335 4.340 -0.008 0.000 0.213 167 R C -0.066 176.366 176.300 0.219 0.000 1.055 167 R CA 0.827 57.031 56.100 0.174 0.000 0.995 167 R CB 0.157 30.509 30.300 0.088 0.000 0.893 167 R HN 0.387 nan 8.270 nan 0.000 0.459 168 D N 1.030 121.533 120.400 0.171 0.000 2.197 168 D HA -0.079 4.556 4.640 -0.008 0.000 0.212 168 D C 1.916 178.356 176.300 0.234 0.000 0.963 168 D CA 2.115 56.212 54.000 0.162 0.000 0.864 168 D CB -0.112 40.740 40.800 0.086 0.000 1.009 168 D HN 0.402 nan 8.370 nan 0.000 0.479 169 T N -2.939 111.696 114.554 0.135 0.000 3.057 169 T HA 0.281 4.626 4.350 -0.008 0.000 0.254 169 T C 1.739 176.349 174.700 -0.150 0.000 1.094 169 T CA 0.980 63.103 62.100 0.039 0.000 1.088 169 T CB 0.401 69.269 68.868 0.000 0.000 0.934 169 T HN 0.210 nan 8.240 nan 0.000 0.497 170 G N 0.961 109.569 108.800 -0.320 0.000 2.184 170 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.264 170 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.264 170 G C 0.121 174.791 174.900 -0.384 0.000 0.975 170 G CA 0.087 44.726 45.100 -0.768 0.000 0.642 170 G HN 0.737 nan 8.290 nan 0.000 0.536 171 V N 2.005 121.798 119.914 -0.202 0.000 2.446 171 V HA 0.316 4.431 4.120 -0.008 0.000 0.276 171 V C 1.128 177.164 176.094 -0.097 0.000 1.030 171 V CA 0.105 62.326 62.300 -0.131 0.000 1.033 171 V CB 0.919 32.700 31.823 -0.070 0.000 0.993 171 V HN 0.324 nan 8.190 nan 0.000 0.477 172 I N 4.875 125.381 120.570 -0.106 0.000 2.342 172 I HA 0.353 4.518 4.170 -0.008 0.000 0.291 172 I C 0.482 176.602 176.117 0.005 0.000 1.010 172 I CA 0.466 61.728 61.300 -0.062 0.000 1.308 172 I CB 1.217 39.135 38.000 -0.136 0.000 1.400 172 I HN 0.589 nan 8.210 nan 0.000 0.488 173 S N 4.287 120.032 115.700 0.074 0.000 2.634 173 S HA 0.466 4.932 4.470 -0.008 0.000 0.296 173 S C -0.435 174.282 174.600 0.195 0.000 1.104 173 S CA -0.714 57.547 58.200 0.103 0.000 0.920 173 S CB 2.260 65.490 63.200 0.050 0.000 1.111 173 S HN 0.273 nan 8.310 nan 0.000 0.493 174 V N 2.848 122.841 119.914 0.133 0.000 2.485 174 V HA 0.062 4.177 4.120 -0.008 0.000 0.287 174 V C 0.939 176.997 176.094 -0.060 0.000 1.022 174 V CA 0.202 62.490 62.300 -0.020 0.000 1.067 174 V CB 0.520 32.311 31.823 -0.054 0.000 0.967 174 V HN 0.777 nan 8.190 nan 0.000 0.479 175 L N 5.284 126.432 121.223 -0.125 0.000 2.221 175 L HA 0.238 4.573 4.340 -0.008 0.000 0.202 175 L C 1.171 177.991 176.870 -0.083 0.000 1.074 175 L CA 1.579 56.373 54.840 -0.077 0.000 0.795 175 L CB 0.274 42.299 42.059 -0.056 0.000 0.960 175 L HN 0.904 nan 8.230 nan 0.000 0.458 176 T N -3.149 111.334 114.554 -0.119 0.000 2.883 176 T HA 0.578 4.924 4.350 -0.008 0.000 0.296 176 T C -0.098 174.569 174.700 -0.055 0.000 1.117 176 T CA -0.184 61.883 62.100 -0.054 0.000 1.006 176 T CB 1.233 70.106 68.868 0.008 0.000 1.191 176 T HN 0.269 nan 8.240 nan 0.000 0.508 177 S N -0.562 115.139 115.700 0.001 0.000 2.645 177 S HA 0.669 5.134 4.470 -0.008 0.000 0.266 177 S C 1.264 175.888 174.600 0.039 0.000 1.258 177 S CA 0.084 58.285 58.200 0.001 0.000 0.990 177 S CB 0.438 63.646 63.200 0.013 0.000 0.967 177 S HN 2.403 nan 8.310 nan 0.000 0.556 178 G N -0.469 108.334 108.800 0.005 0.000 2.227 178 G HA2 -0.137 3.818 3.960 -0.008 0.000 0.168 178 G HA3 -0.137 3.818 3.960 -0.008 0.000 0.168 178 G C -0.078 174.820 174.900 -0.003 0.000 1.006 178 G CA -0.325 44.777 45.100 0.004 0.000 0.684 178 G HN 0.718 nan 8.290 nan 0.000 0.489 179 L N 1.204 122.414 121.223 -0.021 0.000 2.514 179 L HA 0.430 4.766 4.340 -0.008 0.000 0.280 179 L C 0.154 177.089 176.870 0.109 0.000 1.223 179 L CA 0.774 55.655 54.840 0.068 0.000 0.864 179 L CB 0.592 42.678 42.059 0.045 0.000 1.118 179 L HN 0.251 nan 8.230 nan 0.000 0.494 180 D N 1.429 121.929 120.400 0.167 0.000 2.362 180 D HA 0.092 4.727 4.640 -0.008 0.000 0.232 180 D C 0.806 177.145 176.300 0.065 0.000 1.329 180 D CA -0.580 53.476 54.000 0.095 0.000 0.944 180 D CB 0.715 41.568 40.800 0.088 0.000 1.471 180 D HN 0.507 nan 8.370 nan 0.000 0.533 181 R N 1.774 122.308 120.500 0.056 0.000 2.193 181 R HA -0.044 4.291 4.340 -0.008 0.000 0.229 181 R C 0.690 176.967 176.300 -0.038 0.000 1.110 181 R CA 1.011 57.131 56.100 0.034 0.000 0.988 181 R CB -0.071 30.254 30.300 0.042 0.000 0.871 181 R HN 0.312 nan 8.270 nan 0.000 0.458 182 E N 0.705 120.866 120.200 -0.065 0.000 2.358 182 E HA -0.001 4.345 4.350 -0.008 0.000 0.195 182 E C 1.344 177.825 176.600 -0.198 0.000 1.010 182 E CA 0.905 57.245 56.400 -0.100 0.000 0.856 182 E CB 0.356 30.014 29.700 -0.069 0.000 0.795 182 E HN 0.400 nan 8.360 nan 0.000 0.504 183 S N -0.136 115.365 115.700 -0.332 0.000 2.444 183 S HA 0.038 4.504 4.470 -0.008 0.000 0.223 183 S C -0.027 174.019 174.600 -0.922 0.000 1.054 183 S CA 0.399 58.168 58.200 -0.719 0.000 0.947 183 S CB 0.162 62.736 63.200 -1.044 0.000 0.850 183 S HN 0.177 nan 8.310 nan 0.000 0.527 184 Y N 1.082 121.350 120.300 -0.054 0.000 2.646 184 Y HA 0.445 4.990 4.550 -0.008 0.000 0.334 184 Y C -2.512 173.304 175.900 -0.139 0.000 1.004 184 Y CA -2.740 55.270 58.100 -0.150 0.000 1.301 184 Y CB 0.508 38.838 38.460 -0.216 0.000 1.093 184 Y HN 0.107 nan 8.280 nan 0.000 0.530 185 P HA -0.039 nan 4.420 nan 0.000 0.225 185 P C 0.337 177.643 177.300 0.011 0.000 1.156 185 P CA 1.217 64.311 63.100 -0.009 0.000 0.787 185 P CB 0.494 32.178 31.700 -0.027 0.000 0.802 186 T N -4.409 110.096 114.554 -0.081 0.000 2.864 186 T HA 0.570 4.915 4.350 -0.008 0.000 0.299 186 T C -1.570 172.968 174.700 -0.271 0.000 1.166 186 T CA -0.766 61.309 62.100 -0.040 0.000 1.007 186 T CB 1.299 70.157 68.868 -0.017 0.000 1.219 186 T HN -0.229 nan 8.240 nan 0.000 0.506 187 Y N -0.220 120.116 120.300 0.060 0.000 2.462 187 Y HA 0.605 5.150 4.550 -0.007 0.000 0.346 187 Y C 0.239 176.126 175.900 -0.021 0.000 0.976 187 Y CA -0.799 57.331 58.100 0.050 0.000 1.044 187 Y CB 2.810 41.350 38.460 0.133 0.000 1.230 187 Y HN 0.761 nan 8.280 nan 0.000 0.455 188 T N 5.063 119.687 114.554 0.117 0.000 2.788 188 T HA 0.525 4.870 4.350 -0.008 0.000 0.296 188 T C -0.477 174.258 174.700 0.058 0.000 1.009 188 T CA -0.617 61.512 62.100 0.049 0.000 0.949 188 T CB 0.002 68.881 68.868 0.020 0.000 0.946 188 T HN 0.330 nan 8.240 nan 0.000 0.453 189 L N 3.077 124.305 121.223 0.009 0.000 2.307 189 L HA 0.583 4.918 4.340 -0.008 0.000 0.282 189 L C -0.049 176.811 176.870 -0.017 0.000 1.051 189 L CA -1.180 53.660 54.840 0.001 0.000 0.804 189 L CB 1.231 43.258 42.059 -0.053 0.000 1.197 189 L HN 0.278 nan 8.230 nan 0.000 0.431 190 V N 3.963 123.878 119.914 0.001 0.000 2.383 190 V HA 0.283 4.399 4.120 -0.008 0.000 0.275 190 V C 0.190 176.283 176.094 -0.003 0.000 1.036 190 V CA -0.552 61.743 62.300 -0.009 0.000 0.889 190 V CB 1.561 33.392 31.823 0.013 0.000 0.985 190 V HN 0.545 nan 8.190 nan 0.000 0.459 191 V N 2.984 122.870 119.914 -0.047 0.000 2.667 191 V HA 0.712 4.827 4.120 -0.008 0.000 0.308 191 V C -0.549 175.635 176.094 0.150 0.000 1.048 191 V CA -0.694 61.612 62.300 0.010 0.000 0.928 191 V CB 1.675 33.437 31.823 -0.101 0.000 1.004 191 V HN 0.871 nan 8.190 nan 0.000 0.444 192 Q N 2.045 122.033 119.800 0.314 0.000 2.365 192 Q HA 0.799 5.134 4.340 -0.008 0.000 0.269 192 Q C -0.889 175.350 176.000 0.399 0.000 1.061 192 Q CA -0.787 55.242 55.803 0.376 0.000 0.816 192 Q CB 2.211 31.059 28.738 0.183 0.000 1.325 192 Q HN 1.235 nan 8.270 nan 0.000 0.446 193 A N 1.937 124.873 122.820 0.193 0.000 2.318 193 A HA 0.864 5.180 4.320 -0.008 0.000 0.317 193 A C -1.314 176.161 177.584 -0.182 0.000 1.159 193 A CA -0.272 51.620 52.037 -0.242 0.000 0.799 193 A CB 1.398 19.964 19.000 -0.722 0.000 1.194 193 A HN 0.686 nan 8.150 nan 0.000 0.479 194 A N 3.023 125.725 122.820 -0.196 0.000 2.374 194 A HA 0.685 5.001 4.320 -0.008 0.000 0.305 194 A C -0.354 177.148 177.584 -0.137 0.000 1.053 194 A CA -0.527 51.438 52.037 -0.120 0.000 0.726 194 A CB 0.785 19.750 19.000 -0.059 0.000 1.229 194 A HN 0.954 nan 8.150 nan 0.000 0.431 195 D N 1.157 121.498 120.400 -0.100 0.000 2.425 195 D HA 0.346 4.981 4.640 -0.008 0.000 0.274 195 D C 0.589 176.867 176.300 -0.037 0.000 1.242 195 D CA -0.508 53.448 54.000 -0.074 0.000 1.060 195 D CB -0.066 40.703 40.800 -0.052 0.000 1.112 195 D HN 0.684 nan 8.370 nan 0.000 0.561 196 L N -1.200 120.025 121.223 0.004 0.000 3.833 196 L HA -0.308 4.027 4.340 -0.008 0.000 0.447 196 L C -0.047 176.813 176.870 -0.017 0.000 1.213 196 L CA 0.702 55.553 54.840 0.019 0.000 0.801 196 L CB -2.058 39.997 42.059 -0.006 0.000 1.676 196 L HN 0.599 nan 8.230 nan 0.000 0.883 197 Q N -2.083 117.712 119.800 -0.008 0.000 2.494 197 Q HA -0.304 4.032 4.340 -0.008 0.000 0.272 197 Q C 1.260 177.234 176.000 -0.044 0.000 1.145 197 Q CA 0.968 56.757 55.803 -0.023 0.000 0.943 197 Q CB -1.671 27.056 28.738 -0.019 0.000 1.338 197 Q HN 1.055 nan 8.270 nan 0.000 0.492 198 G N -0.749 108.016 108.800 -0.058 0.000 2.195 198 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.224 198 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.224 198 G C 0.404 175.282 174.900 -0.037 0.000 0.990 198 G CA 0.362 45.432 45.100 -0.051 0.000 0.639 198 G HN 0.298 nan 8.290 nan 0.000 0.514 199 E N 0.389 120.566 120.200 -0.038 0.000 2.481 199 E HA 0.441 4.786 4.350 -0.008 0.000 0.198 199 E C 1.661 178.246 176.600 -0.025 0.000 1.027 199 E CA 1.043 57.424 56.400 -0.032 0.000 0.900 199 E CB 0.311 29.985 29.700 -0.043 0.000 0.993 199 E HN 0.654 nan 8.360 nan 0.000 0.482 200 G N -0.700 108.085 108.800 -0.025 0.000 3.194 200 G HA2 0.382 4.337 3.960 -0.008 0.000 0.160 200 G HA3 0.382 4.337 3.960 -0.008 0.000 0.160 200 G C -0.526 174.364 174.900 -0.015 0.000 1.267 200 G CA -0.718 44.372 45.100 -0.018 0.000 0.962 200 G HN 0.049 nan 8.290 nan 0.000 0.612 201 L N 1.445 122.659 121.223 -0.015 0.000 2.456 201 L HA 0.407 4.742 4.340 -0.008 0.000 0.272 201 L C 0.559 177.417 176.870 -0.020 0.000 1.189 201 L CA -0.108 54.725 54.840 -0.011 0.000 0.846 201 L CB 1.093 43.147 42.059 -0.010 0.000 1.111 201 L HN 0.591 nan 8.230 nan 0.000 0.475 202 S N 1.009 116.707 115.700 -0.003 0.000 2.595 202 S HA 0.722 5.188 4.470 -0.008 0.000 0.281 202 S C -0.632 173.989 174.600 0.035 0.000 1.117 202 S CA -0.709 57.493 58.200 0.004 0.000 0.873 202 S CB 2.485 65.697 63.200 0.020 0.000 1.108 202 S HN 0.594 nan 8.310 nan 0.000 0.477 203 T N 0.755 115.350 114.554 0.068 0.000 2.883 203 T HA 0.818 5.164 4.350 -0.008 0.000 0.296 203 T C -0.918 173.960 174.700 0.297 0.000 1.117 203 T CA -0.213 61.975 62.100 0.148 0.000 1.006 203 T CB 1.662 70.613 68.868 0.139 0.000 1.191 203 T HN 1.222 nan 8.240 nan 0.000 0.508 204 T N 0.074 114.803 114.554 0.291 0.000 2.924 204 T HA 0.921 5.267 4.350 -0.008 0.000 0.291 204 T C -0.429 174.359 174.700 0.146 0.000 1.045 204 T CA -0.553 61.706 62.100 0.265 0.000 1.015 204 T CB 1.638 70.580 68.868 0.123 0.000 1.103 204 T HN 0.989 nan 8.240 nan 0.000 0.496 205 A N 1.436 124.153 122.820 -0.172 0.000 2.552 205 A HA 0.859 5.174 4.320 -0.008 0.000 0.288 205 A C -1.193 176.271 177.584 -0.199 0.000 1.193 205 A CA -1.172 50.705 52.037 -0.266 0.000 0.713 205 A CB 1.329 19.975 19.000 -0.590 0.000 1.305 205 A HN 0.855 nan 8.150 nan 0.000 0.424 206 K N -0.212 120.122 120.400 -0.110 0.000 2.203 206 K HA 0.705 5.021 4.320 -0.008 0.000 0.251 206 K C -0.828 175.775 176.600 0.004 0.000 0.944 206 K CA -0.502 55.751 56.287 -0.057 0.000 0.829 206 K CB 2.337 34.816 32.500 -0.035 0.000 1.125 206 K HN 0.824 nan 8.250 nan 0.000 0.430 207 A N 2.125 124.928 122.820 -0.028 0.000 2.311 207 A HA 0.451 4.766 4.320 -0.008 0.000 0.306 207 A C -0.773 176.781 177.584 -0.050 0.000 1.189 207 A CA -0.701 51.322 52.037 -0.022 0.000 0.791 207 A CB 0.775 19.702 19.000 -0.122 0.000 1.172 207 A HN 0.397 nan 8.150 nan 0.000 0.481 208 V N 4.450 124.350 119.914 -0.023 0.000 2.370 208 V HA 0.370 4.485 4.120 -0.008 0.000 0.279 208 V C -0.173 175.900 176.094 -0.035 0.000 1.029 208 V CA -0.105 62.182 62.300 -0.022 0.000 0.870 208 V CB 0.940 32.758 31.823 -0.008 0.000 0.984 208 V HN 0.730 nan 8.190 nan 0.000 0.451 209 I N 3.934 124.482 120.570 -0.038 0.000 2.362 209 I HA 0.350 4.515 4.170 -0.008 0.000 0.289 209 I C 0.250 176.411 176.117 0.073 0.000 0.994 209 I CA -0.159 61.118 61.300 -0.039 0.000 1.158 209 I CB 1.850 39.717 38.000 -0.222 0.000 1.315 209 I HN 0.478 nan 8.210 nan 0.000 0.451 210 T N 5.835 120.424 114.554 0.058 0.000 2.767 210 T HA 0.299 4.645 4.350 -0.008 0.000 0.288 210 T C 0.076 174.840 174.700 0.107 0.000 0.963 210 T CA -0.408 61.736 62.100 0.074 0.000 1.019 210 T CB 1.316 70.209 68.868 0.040 0.000 0.923 210 T HN 0.194 nan 8.240 nan 0.000 0.468 211 V N 5.682 125.679 119.914 0.139 0.000 2.408 211 V HA 0.232 4.347 4.120 -0.008 0.000 0.267 211 V C 0.694 176.843 176.094 0.091 0.000 1.047 211 V CA -0.520 61.871 62.300 0.150 0.000 0.937 211 V CB 0.167 32.114 31.823 0.207 0.000 0.999 211 V HN 0.745 nan 8.190 nan 0.000 0.472 212 K N 2.943 123.388 120.400 0.076 0.000 2.127 212 K HA 0.335 4.650 4.320 -0.008 0.000 0.240 212 K C -0.079 176.548 176.600 0.045 0.000 1.024 212 K CA -0.760 55.557 56.287 0.050 0.000 0.918 212 K CB 0.623 33.148 32.500 0.042 0.000 1.108 212 K HN 0.824 nan 8.250 nan 0.000 0.485 213 D N 0.000 120.419 120.400 0.032 0.000 6.856 213 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 213 D CA 0.000 54.016 54.000 0.027 0.000 0.868 213 D CB 0.000 40.811 40.800 0.018 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683