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 2p3t_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EXXGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH EKXGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.068 176.117 -0.082 0.000 1.063 16 I CA 0.000 61.273 61.300 -0.044 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 17 V N 5.320 125.189 119.914 -0.075 0.000 2.432 17 V HA 0.803 4.922 4.120 -0.002 0.000 0.275 17 V C 1.022 177.071 176.094 -0.075 0.000 1.043 17 V CA 0.852 63.083 62.300 -0.115 0.000 0.925 17 V CB 0.735 32.513 31.823 -0.075 0.000 0.985 17 V HN 1.159 nan 8.190 nan 0.000 0.466 18 G N 3.955 112.701 108.800 -0.091 0.000 2.562 18 G HA2 0.307 4.266 3.960 -0.002 0.000 0.250 18 G HA3 0.307 4.266 3.960 -0.002 0.000 0.250 18 G C 0.583 175.457 174.900 -0.044 0.000 1.269 18 G CA -0.289 44.784 45.100 -0.046 0.000 0.919 18 G HN 2.413 nan 8.290 nan 0.000 0.574 19 G N -2.153 106.631 108.800 -0.026 0.000 2.698 19 G HA2 0.308 4.267 3.960 -0.002 0.000 0.233 19 G HA3 0.308 4.267 3.960 -0.002 0.000 0.233 19 G C -0.328 174.551 174.900 -0.034 0.000 1.352 19 G CA 1.349 46.432 45.100 -0.028 0.000 0.879 19 G HN 1.818 nan 8.290 nan 0.000 0.567 20 Q N -0.306 119.469 119.800 -0.041 0.000 2.458 20 Q HA 0.610 4.949 4.340 -0.002 0.000 0.282 20 Q C -0.094 175.865 176.000 -0.067 0.000 1.106 20 Q CA -0.803 54.972 55.803 -0.045 0.000 0.814 20 Q CB 1.411 30.128 28.738 -0.035 0.000 1.425 20 Q HN 0.702 nan 8.270 nan 0.000 0.437 21 E N 0.256 120.415 120.200 -0.067 0.000 2.452 21 E HA 0.014 4.363 4.350 -0.002 0.000 0.261 21 E C -0.643 175.898 176.600 -0.099 0.000 0.987 21 E CA 0.029 56.375 56.400 -0.089 0.000 0.926 21 E CB 0.494 30.153 29.700 -0.068 0.000 0.934 21 E HN 0.477 nan 8.360 nan 0.000 0.452 22 c N 5.477 123.994 118.600 -0.137 0.000 2.657 22 c HA 0.072 4.641 4.570 -0.002 0.000 0.404 22 c C 0.764 174.781 174.090 -0.122 0.000 1.369 22 c CA -0.608 55.634 56.329 -0.146 0.000 1.665 22 c CB -0.907 41.484 42.510 -0.198 0.000 2.453 22 c HN 0.476 nan 8.230 nan 0.000 0.599 23 K N 1.884 122.222 120.400 -0.104 0.000 2.117 23 K HA 0.165 4.484 4.320 -0.002 0.000 0.240 23 K C 0.148 176.688 176.600 -0.100 0.000 1.031 23 K CA -0.483 55.754 56.287 -0.084 0.000 0.909 23 K CB 0.317 32.779 32.500 -0.063 0.000 1.097 23 K HN 0.605 nan 8.250 nan 0.000 0.492 24 D N 0.253 120.606 120.400 -0.079 0.000 2.502 24 D HA 0.051 4.690 4.640 -0.002 0.000 0.249 24 D C 0.960 177.196 176.300 -0.107 0.000 1.188 24 D CA 1.796 55.747 54.000 -0.081 0.000 0.890 24 D CB -0.033 40.733 40.800 -0.055 0.000 1.140 24 D HN 0.663 nan 8.370 nan 0.000 0.505 25 G N 3.729 112.443 108.800 -0.144 0.000 2.176 25 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.253 25 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.253 25 G C 0.977 175.709 174.900 -0.280 0.000 0.979 25 G CA 0.491 45.480 45.100 -0.186 0.000 0.641 25 G HN 0.592 nan 8.290 nan 0.000 0.530 26 E N -1.030 119.001 120.200 -0.282 0.000 2.230 26 E HA 0.114 4.463 4.350 -0.002 0.000 0.192 26 E C 0.740 177.006 176.600 -0.556 0.000 0.987 26 E CA 1.076 57.278 56.400 -0.330 0.000 0.841 26 E CB 0.155 29.730 29.700 -0.208 0.000 0.783 26 E HN 0.526 nan 8.360 nan 0.000 0.481 27 c N 1.599 119.830 118.600 -0.615 0.000 3.290 27 c HA 0.230 4.799 4.570 -0.002 0.000 0.206 27 c C -1.644 171.872 174.090 -0.957 0.000 1.639 27 c CA -1.048 54.775 56.329 -0.843 0.000 1.408 27 c CB 0.147 42.407 42.510 -0.417 0.000 2.197 27 c HN 0.271 nan 8.230 nan 0.000 0.508 28 P HA -0.054 nan 4.420 nan 0.000 0.229 28 P C 0.784 177.834 177.300 -0.416 0.000 1.160 28 P CA 1.112 63.823 63.100 -0.647 0.000 0.777 28 P CB -0.002 31.369 31.700 -0.549 0.000 0.814 29 W N -0.476 120.774 121.300 -0.083 0.000 3.256 29 W HA 0.386 5.045 4.660 -0.002 0.000 0.269 29 W C 0.659 177.174 176.519 -0.007 0.000 1.310 29 W CA -0.643 56.670 57.345 -0.054 0.000 1.673 29 W CB -1.542 27.882 29.460 -0.060 0.000 1.115 29 W HN -0.124 nan 8.180 nan 0.000 0.686 30 Q N 2.560 122.380 119.800 0.035 0.000 2.311 30 Q HA 0.444 4.783 4.340 -0.002 0.000 0.272 30 Q C -0.370 175.697 176.000 0.111 0.000 1.012 30 Q CA 0.379 56.243 55.803 0.102 0.000 0.891 30 Q CB 0.940 29.696 28.738 0.029 0.000 1.201 30 Q HN 0.248 nan 8.270 nan 0.000 0.391 31 A N 3.882 126.777 122.820 0.126 0.000 2.380 31 A HA 0.762 5.081 4.320 -0.002 0.000 0.315 31 A C -1.830 175.802 177.584 0.080 0.000 1.101 31 A CA -0.769 51.327 52.037 0.098 0.000 0.771 31 A CB 1.374 20.427 19.000 0.088 0.000 1.287 31 A HN 0.699 nan 8.150 nan 0.000 0.436 32 L N 1.608 122.848 121.223 0.027 0.000 2.356 32 L HA 0.600 4.939 4.340 -0.002 0.000 0.277 32 L C -1.183 175.611 176.870 -0.127 0.000 0.996 32 L CA -0.317 54.485 54.840 -0.063 0.000 0.822 32 L CB 1.405 43.369 42.059 -0.158 0.000 1.256 32 L HN 0.621 nan 8.230 nan 0.000 0.413 33 L N 6.530 127.576 121.223 -0.294 0.000 2.290 33 L HA 0.495 4.834 4.340 -0.002 0.000 0.284 33 L C -0.166 176.426 176.870 -0.463 0.000 1.078 33 L CA -0.478 54.119 54.840 -0.406 0.000 0.815 33 L CB 0.828 42.364 42.059 -0.873 0.000 1.162 33 L HN 0.637 nan 8.230 nan 0.000 0.435 34 I N 0.173 120.753 120.570 0.018 0.000 2.545 34 I HA 0.500 4.669 4.170 -0.002 0.000 0.292 34 I C -0.310 176.075 176.117 0.447 0.000 1.040 34 I CA -0.929 60.485 61.300 0.189 0.000 1.068 34 I CB 1.824 39.870 38.000 0.077 0.000 1.251 34 I HN 0.539 nan 8.210 nan 0.000 0.424 35 N N 3.807 122.778 118.700 0.452 0.000 2.381 35 N HA 0.140 4.879 4.740 -0.002 0.000 0.289 35 N C 0.441 176.043 175.510 0.154 0.000 1.288 35 N CA -0.244 52.971 53.050 0.275 0.000 0.960 35 N CB 0.079 38.612 38.487 0.078 0.000 1.116 35 N HN 0.714 nan 8.380 nan 0.000 0.557 36 E N -0.840 119.411 120.200 0.086 0.000 2.204 36 E HA -0.167 4.182 4.350 -0.002 0.000 0.195 36 E C 0.396 177.022 176.600 0.043 0.000 0.990 36 E CA 1.234 57.666 56.400 0.053 0.000 0.821 36 E CB -0.198 29.519 29.700 0.029 0.000 0.750 36 E HN 0.619 nan 8.360 nan 0.000 0.477 37 E N 0.459 120.687 120.200 0.046 0.000 2.445 37 E HA 0.083 4.432 4.350 -0.002 0.000 0.189 37 E C -0.404 176.219 176.600 0.038 0.000 1.069 37 E CA -0.120 56.301 56.400 0.035 0.000 0.871 37 E CB -0.213 29.505 29.700 0.030 0.000 0.991 37 E HN 0.198 nan 8.360 nan 0.000 0.481 38 N N 1.240 119.971 118.700 0.053 0.000 2.725 38 N HA -0.209 4.529 4.740 -0.002 0.000 0.249 38 N C -1.030 174.501 175.510 0.035 0.000 1.103 38 N CA 0.317 53.392 53.050 0.041 0.000 0.707 38 N CB -0.609 37.886 38.487 0.013 0.000 1.043 38 N HN 0.371 nan 8.380 nan 0.000 0.553 39 E N 0.306 120.550 120.200 0.074 0.000 2.175 39 E HA 0.400 4.749 4.350 -0.002 0.000 0.278 39 E C 0.660 177.337 176.600 0.128 0.000 0.969 39 E CA -0.557 55.889 56.400 0.076 0.000 0.796 39 E CB 1.262 31.015 29.700 0.089 0.000 1.104 39 E HN 0.274 nan 8.360 nan 0.000 0.395 40 G N 1.704 110.521 108.800 0.029 0.000 2.403 40 G HA2 0.290 4.249 3.960 -0.002 0.000 0.259 40 G HA3 0.290 4.249 3.960 -0.002 0.000 0.259 40 G C -0.055 174.890 174.900 0.074 0.000 1.244 40 G CA -0.278 44.797 45.100 -0.041 0.000 0.849 40 G HN 0.639 nan 8.290 nan 0.000 0.532 41 F N -1.027 118.911 119.950 -0.020 0.000 2.876 41 F HA 0.534 5.061 4.527 -0.001 0.000 0.344 41 F C 0.295 176.085 175.800 -0.017 0.000 1.029 41 F CA -1.192 56.802 58.000 -0.011 0.000 1.154 41 F CB 0.197 39.181 39.000 -0.026 0.000 1.040 41 F HN 0.502 nan 8.300 nan 0.000 0.576 42 c N 0.633 118.857 118.600 -0.626 0.000 3.318 42 c HA 0.839 5.408 4.570 -0.002 0.000 0.322 42 c C 0.654 174.564 174.090 -0.300 0.000 1.398 42 c CA -0.442 55.664 56.329 -0.372 0.000 1.339 42 c CB 1.228 43.484 42.510 -0.423 0.000 1.668 42 c HN 0.678 nan 8.230 nan 0.000 0.462 43 G N -0.275 108.447 108.800 -0.131 0.000 2.705 43 G HA2 0.828 4.787 3.960 -0.002 0.000 0.299 43 G HA3 0.828 4.787 3.960 -0.002 0.000 0.299 43 G C -0.446 174.432 174.900 -0.036 0.000 1.315 43 G CA 0.094 45.170 45.100 -0.040 0.000 1.045 43 G HN 1.323 nan 8.290 nan 0.000 0.517 44 G N -2.111 106.712 108.800 0.037 0.000 2.649 44 G HA2 0.562 4.521 3.960 -0.002 0.000 0.290 44 G HA3 0.562 4.521 3.960 -0.002 0.000 0.290 44 G C -1.371 173.604 174.900 0.124 0.000 1.426 44 G CA -0.376 44.765 45.100 0.067 0.000 0.794 44 G HN 0.671 nan 8.290 nan 0.000 0.483 45 T N 0.958 115.599 114.554 0.145 0.000 2.824 45 T HA 0.468 4.817 4.350 -0.002 0.000 0.282 45 T C 0.210 175.016 174.700 0.176 0.000 0.993 45 T CA -0.217 61.992 62.100 0.181 0.000 0.967 45 T CB 1.308 70.275 68.868 0.166 0.000 0.960 45 T HN 0.420 nan 8.240 nan 0.000 0.441 46 I N 3.905 124.592 120.570 0.196 0.000 2.517 46 I HA 0.086 4.255 4.170 -0.002 0.000 0.285 46 I C 1.039 177.256 176.117 0.166 0.000 1.106 46 I CA 0.083 61.489 61.300 0.177 0.000 1.402 46 I CB 0.550 38.650 38.000 0.167 0.000 1.399 46 I HN 0.597 nan 8.210 nan 0.000 0.535 47 L N 5.168 126.503 121.223 0.187 0.000 2.470 47 L HA 0.163 4.502 4.340 -0.002 0.000 0.219 47 L C 0.768 177.757 176.870 0.198 0.000 1.071 47 L CA 0.262 55.205 54.840 0.173 0.000 0.850 47 L CB -0.033 42.141 42.059 0.190 0.000 1.040 47 L HN 0.824 nan 8.230 nan 0.000 0.475 48 S N -2.042 113.825 115.700 0.279 0.000 2.683 48 S HA 0.070 4.539 4.470 -0.002 0.000 0.269 48 S C 0.319 175.143 174.600 0.373 0.000 1.165 48 S CA -0.353 58.064 58.200 0.361 0.000 0.840 48 S CB 0.987 64.405 63.200 0.365 0.000 1.169 48 S HN 0.244 nan 8.310 nan 0.000 0.490 49 E N 0.032 120.389 120.200 0.261 0.000 2.265 49 E HA -0.048 4.301 4.350 -0.002 0.000 0.196 49 E C 0.548 176.943 176.600 -0.342 0.000 0.996 49 E CA 1.198 57.493 56.400 -0.176 0.000 0.832 49 E CB -0.438 28.982 29.700 -0.467 0.000 0.756 49 E HN 0.542 nan 8.360 nan 0.000 0.491 50 F N -0.652 119.280 119.950 -0.030 0.000 2.706 50 F HA 0.296 4.822 4.527 -0.002 0.000 0.308 50 F C -0.142 175.377 175.800 -0.469 0.000 1.095 50 F CA -0.223 57.613 58.000 -0.274 0.000 1.244 50 F CB 0.662 39.430 39.000 -0.387 0.000 1.063 50 F HN -0.139 nan 8.300 nan 0.000 0.582 51 Y N 0.503 120.916 120.300 0.189 0.000 2.425 51 Y HA 0.555 5.103 4.550 -0.002 0.000 0.344 51 Y C -0.222 175.751 175.900 0.123 0.000 0.969 51 Y CA -1.509 56.679 58.100 0.148 0.000 1.052 51 Y CB 1.481 40.024 38.460 0.138 0.000 1.215 51 Y HN -0.350 nan 8.280 nan 0.000 0.451 52 I N 4.278 125.004 120.570 0.261 0.000 2.474 52 I HA 0.297 4.466 4.170 -0.002 0.000 0.294 52 I C -0.861 175.386 176.117 0.217 0.000 1.005 52 I CA -0.986 60.435 61.300 0.201 0.000 1.113 52 I CB 1.719 39.809 38.000 0.150 0.000 1.289 52 I HN 0.427 nan 8.210 nan 0.000 0.436 53 L N 5.358 126.694 121.223 0.189 0.000 2.289 53 L HA 0.684 5.023 4.340 -0.002 0.000 0.285 53 L C 0.037 176.985 176.870 0.129 0.000 1.049 53 L CA 0.721 55.668 54.840 0.179 0.000 0.804 53 L CB 1.454 43.621 42.059 0.180 0.000 1.195 53 L HN 0.818 nan 8.230 nan 0.000 0.428 54 T N 2.994 117.607 114.554 0.098 0.000 2.647 54 T HA 0.817 5.166 4.350 -0.002 0.000 0.295 54 T C -1.399 173.281 174.700 -0.034 0.000 1.126 54 T CA -0.064 62.049 62.100 0.023 0.000 1.040 54 T CB 1.130 69.986 68.868 -0.020 0.000 1.472 54 T HN 0.839 nan 8.240 nan 0.000 0.500 55 A N 0.567 123.310 122.820 -0.129 0.000 2.301 55 A HA 0.741 5.059 4.320 -0.002 0.000 0.312 55 A C 1.448 178.832 177.584 -0.334 0.000 1.182 55 A CA 0.214 52.125 52.037 -0.210 0.000 0.826 55 A CB 0.453 19.306 19.000 -0.245 0.000 1.134 55 A HN 1.200 nan 8.150 nan 0.000 0.501 56 A N 1.306 123.885 122.820 -0.401 0.000 1.940 56 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 56 A C 1.820 179.027 177.584 -0.628 0.000 1.176 56 A CA 1.941 53.657 52.037 -0.535 0.000 0.631 56 A CB -1.036 17.518 19.000 -0.744 0.000 0.814 56 A HN 1.107 nan 8.150 nan 0.000 0.446 57 H N -1.938 116.659 119.070 -0.788 0.000 2.524 57 H HA -0.061 4.494 4.556 -0.002 0.000 0.282 57 H C 1.842 177.156 175.328 -0.023 0.000 1.016 57 H CA 1.321 57.111 56.048 -0.430 0.000 1.270 57 H CB -0.734 28.758 29.762 -0.451 0.000 1.394 57 H HN 0.415 nan 8.280 nan 0.000 0.568 58 c N 1.287 119.553 118.600 -0.557 0.000 2.432 58 c HA 0.002 4.571 4.570 -0.002 0.000 0.280 58 c C 2.940 176.953 174.090 -0.128 0.000 1.353 58 c CA 0.254 56.414 56.329 -0.283 0.000 1.766 58 c CB -1.001 41.306 42.510 -0.337 0.000 1.924 58 c HN 0.536 nan 8.230 nan 0.000 0.509 59 L N -1.109 119.994 121.223 -0.200 0.000 2.362 59 L HA -0.096 4.243 4.340 -0.002 0.000 0.219 59 L C 0.591 177.262 176.870 -0.331 0.000 1.134 59 L CA 1.081 55.754 54.840 -0.279 0.000 0.807 59 L CB -0.482 41.376 42.059 -0.335 0.000 0.927 59 L HN 0.420 nan 8.230 nan 0.000 0.447 60 Y N 0.694 120.961 120.300 -0.055 0.000 2.928 60 Y HA 0.422 4.973 4.550 0.002 0.000 0.390 60 Y C 1.174 177.044 175.900 -0.051 0.000 1.101 60 Y CA -1.019 57.074 58.100 -0.013 0.000 1.777 60 Y CB -0.745 37.740 38.460 0.042 0.000 1.720 60 Y HN 0.011 nan 8.280 nan 0.000 0.484 61 A N 0.957 123.508 122.820 -0.447 0.000 2.616 61 A HA -0.177 4.142 4.320 -0.002 0.000 0.242 61 A C 1.482 179.006 177.584 -0.100 0.000 0.987 61 A CA 0.426 52.204 52.037 -0.432 0.000 0.800 61 A CB 0.295 18.776 19.000 -0.864 0.000 0.883 61 A HN 0.774 nan 8.150 nan 0.000 0.496 62 K N 1.608 121.980 120.400 -0.047 0.000 1.978 62 K HA -0.147 4.172 4.320 -0.002 0.000 0.214 62 K C 0.844 177.491 176.600 0.078 0.000 1.049 62 K CA 1.930 58.225 56.287 0.013 0.000 0.939 62 K CB -0.128 32.372 32.500 0.000 0.000 0.721 62 K HN 0.923 nan 8.250 nan 0.000 0.441 63 R N 0.168 120.721 120.500 0.088 0.000 2.750 63 R HA 0.487 4.826 4.340 -0.002 0.000 0.281 63 R C -0.911 175.511 176.300 0.203 0.000 0.972 63 R CA -0.855 55.301 56.100 0.093 0.000 0.912 63 R CB 1.193 31.489 30.300 -0.007 0.000 1.187 63 R HN 0.047 nan 8.270 nan 0.000 0.464 64 F N -1.179 118.811 119.950 0.067 0.000 2.645 64 F HA 0.670 5.196 4.527 -0.002 0.000 0.310 64 F C -1.272 174.589 175.800 0.101 0.000 1.102 64 F CA -1.269 56.816 58.000 0.141 0.000 0.952 64 F CB 1.798 40.992 39.000 0.324 0.000 1.326 64 F HN 0.400 nan 8.300 nan 0.000 0.456 65 K N 0.763 121.292 120.400 0.214 0.000 2.331 65 K HA 0.834 5.153 4.320 -0.002 0.000 0.238 65 K C -1.697 175.030 176.600 0.212 0.000 1.058 65 K CA -1.335 55.011 56.287 0.098 0.000 0.871 65 K CB 2.636 35.169 32.500 0.054 0.000 1.292 65 K HN 0.493 nan 8.250 nan 0.000 0.470 66 V N 1.482 121.485 119.914 0.149 0.000 2.448 66 V HA 0.397 4.516 4.120 -0.002 0.000 0.295 66 V C -0.493 175.671 176.094 0.116 0.000 1.025 66 V CA -0.810 61.573 62.300 0.139 0.000 0.859 66 V CB 1.388 33.293 31.823 0.137 0.000 0.988 66 V HN 0.585 nan 8.190 nan 0.000 0.431 67 R N 3.482 124.021 120.500 0.065 0.000 2.460 67 R HA 0.800 5.139 4.340 -0.002 0.000 0.303 67 R C -0.867 175.470 176.300 0.061 0.000 0.968 67 R CA -0.369 55.764 56.100 0.055 0.000 0.889 67 R CB 1.841 32.133 30.300 -0.013 0.000 1.123 67 R HN 0.691 nan 8.270 nan 0.000 0.455 68 V N 0.643 120.610 119.914 0.088 0.000 3.046 68 V HA 0.806 4.925 4.120 -0.002 0.000 0.316 68 V C 0.594 176.727 176.094 0.066 0.000 1.104 68 V CA 0.083 62.430 62.300 0.078 0.000 1.006 68 V CB 1.538 33.410 31.823 0.080 0.000 1.058 68 V HN 0.956 nan 8.190 nan 0.000 0.440 69 G N 1.154 109.985 108.800 0.052 0.000 2.159 69 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.256 69 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.256 69 G C -0.172 174.753 174.900 0.042 0.000 0.977 69 G CA 0.476 45.597 45.100 0.034 0.000 0.652 69 G HN 1.172 nan 8.290 nan 0.000 0.531 70 D N -0.636 119.810 120.400 0.076 0.000 2.198 70 D HA 0.653 5.292 4.640 -0.002 0.000 0.245 70 D C 1.422 177.885 176.300 0.272 0.000 1.079 70 D CA -0.650 53.416 54.000 0.109 0.000 0.854 70 D CB 0.609 41.418 40.800 0.014 0.000 1.148 70 D HN 0.245 nan 8.370 nan 0.000 0.456 71 R N 2.081 122.714 120.500 0.221 0.000 2.435 71 R HA 0.159 4.498 4.340 -0.002 0.000 0.221 71 R C -0.066 176.400 176.300 0.277 0.000 0.885 71 R CA -0.247 55.981 56.100 0.215 0.000 1.018 71 R CB 0.459 30.781 30.300 0.037 0.000 1.259 71 R HN 0.229 nan 8.270 nan 0.000 0.597 72 N N 0.681 119.509 118.700 0.213 0.000 2.549 72 N HA 0.008 4.747 4.740 -0.002 0.000 0.281 72 N C 0.311 175.878 175.510 0.096 0.000 1.084 72 N CA -0.130 53.020 53.050 0.167 0.000 0.862 72 N CB 1.746 40.283 38.487 0.082 0.000 1.333 72 N HN -0.007 nan 8.380 nan 0.000 0.523 73 T N -0.087 114.511 114.554 0.073 0.000 3.098 73 T HA 0.002 4.351 4.350 -0.002 0.000 0.266 73 T C 0.812 175.505 174.700 -0.012 0.000 1.145 73 T CA 1.050 63.123 62.100 -0.045 0.000 1.092 73 T CB 0.019 68.821 68.868 -0.111 0.000 0.908 73 T HN 0.558 nan 8.240 nan 0.000 0.526 74 E N 0.756 120.967 120.200 0.019 0.000 2.166 74 E HA 0.080 4.429 4.350 -0.002 0.000 0.192 74 E C 0.658 177.265 176.600 0.010 0.000 0.967 74 E CA 0.260 56.668 56.400 0.015 0.000 0.840 74 E CB 0.215 29.929 29.700 0.024 0.000 0.795 74 E HN 0.617 nan 8.360 nan 0.000 0.470 75 Q N 2.378 122.187 119.800 0.015 0.000 2.390 75 Q HA 0.062 4.401 4.340 -0.002 0.000 0.249 75 Q C -0.374 175.629 176.000 0.006 0.000 0.996 75 Q CA -0.298 55.512 55.803 0.010 0.000 0.899 75 Q CB 0.847 29.593 28.738 0.013 0.000 1.216 75 Q HN 0.161 nan 8.270 nan 0.000 0.465 80 E N 0.609 120.817 120.200 0.013 0.000 2.390 80 E HA 0.663 5.012 4.350 -0.002 0.000 0.261 80 E C 0.245 176.856 176.600 0.019 0.000 1.076 80 E CA 0.610 57.021 56.400 0.019 0.000 0.905 80 E CB 1.585 31.288 29.700 0.005 0.000 0.984 80 E HN 0.560 nan 8.360 nan 0.000 0.427 81 A N 1.610 124.455 122.820 0.043 0.000 2.459 81 A HA 0.511 4.830 4.320 -0.002 0.000 0.296 81 A C -1.218 176.401 177.584 0.057 0.000 1.039 81 A CA -0.763 51.289 52.037 0.026 0.000 0.698 81 A CB 1.231 20.271 19.000 0.068 0.000 1.261 81 A HN 0.340 nan 8.150 nan 0.000 0.405 82 V N 3.837 123.724 119.914 -0.045 0.000 2.439 82 V HA 0.414 4.533 4.120 -0.002 0.000 0.282 82 V C -0.250 175.760 176.094 -0.141 0.000 1.039 82 V CA -0.283 62.004 62.300 -0.021 0.000 0.913 82 V CB 1.161 32.963 31.823 -0.035 0.000 0.983 82 V HN 0.872 nan 8.190 nan 0.000 0.460 83 H N 3.061 122.124 119.070 -0.012 0.000 2.529 83 H HA 0.420 4.975 4.556 -0.002 0.000 0.348 83 H C -0.537 174.775 175.328 -0.026 0.000 1.079 83 H CA -0.636 55.400 56.048 -0.021 0.000 1.198 83 H CB 2.163 31.912 29.762 -0.020 0.000 1.521 83 H HN 0.675 nan 8.280 nan 0.000 0.514 84 E N 1.817 122.042 120.200 0.042 0.000 2.366 84 E HA 0.187 4.536 4.350 -0.002 0.000 0.266 84 E C -0.264 176.327 176.600 -0.016 0.000 1.051 84 E CA -0.598 55.792 56.400 -0.016 0.000 0.884 84 E CB 1.770 31.446 29.700 -0.040 0.000 1.006 84 E HN 0.176 nan 8.360 nan 0.000 0.417 85 V N 2.703 122.554 119.914 -0.105 0.000 2.498 85 V HA -0.006 4.113 4.120 -0.002 0.000 0.279 85 V C 1.228 177.266 176.094 -0.092 0.000 1.048 85 V CA 0.182 62.416 62.300 -0.109 0.000 0.967 85 V CB 1.220 32.902 31.823 -0.234 0.000 0.988 85 V HN 0.816 nan 8.190 nan 0.000 0.473 86 E N 3.711 123.878 120.200 -0.055 0.000 2.099 86 E HA 0.070 4.419 4.350 -0.002 0.000 0.191 86 E C -0.083 176.487 176.600 -0.051 0.000 0.962 86 E CA 0.636 57.005 56.400 -0.053 0.000 0.826 86 E CB 0.746 30.417 29.700 -0.049 0.000 0.788 86 E HN 0.530 nan 8.360 nan 0.000 0.461 87 V N 1.942 121.834 119.914 -0.037 0.000 2.588 87 V HA 0.309 4.428 4.120 -0.002 0.000 0.304 87 V C -0.513 175.597 176.094 0.025 0.000 1.042 87 V CA -0.893 61.401 62.300 -0.009 0.000 0.877 87 V CB 1.842 33.666 31.823 0.001 0.000 0.996 87 V HN -0.029 nan 8.190 nan 0.000 0.425 88 V N 5.909 125.845 119.914 0.036 0.000 2.370 88 V HA 0.492 4.611 4.120 -0.002 0.000 0.279 88 V C -0.155 175.995 176.094 0.094 0.000 1.029 88 V CA -0.284 62.068 62.300 0.087 0.000 0.870 88 V CB 1.471 33.351 31.823 0.095 0.000 0.984 88 V HN 0.698 nan 8.190 nan 0.000 0.451 89 I N 5.254 125.903 120.570 0.132 0.000 2.371 89 I HA 0.434 4.603 4.170 -0.002 0.000 0.282 89 I C 0.041 176.334 176.117 0.292 0.000 1.031 89 I CA -0.334 61.050 61.300 0.140 0.000 1.180 89 I CB 1.017 39.038 38.000 0.034 0.000 1.336 89 I HN 0.532 nan 8.210 nan 0.000 0.467 90 K N 5.010 125.570 120.400 0.266 0.000 2.138 90 K HA 0.291 4.610 4.320 -0.002 0.000 0.263 90 K C -0.122 176.707 176.600 0.382 0.000 0.965 90 K CA -0.676 55.779 56.287 0.280 0.000 0.868 90 K CB 1.089 33.679 32.500 0.149 0.000 1.083 90 K HN 0.466 nan 8.250 nan 0.000 0.443 91 H N 4.125 123.303 119.070 0.180 0.000 2.929 91 H HA -0.039 4.515 4.556 -0.003 0.000 0.317 91 H C 0.758 176.149 175.328 0.105 0.000 1.031 91 H CA 0.771 56.849 56.048 0.050 0.000 1.466 91 H CB 0.867 30.369 29.762 -0.433 0.000 1.482 91 H HN 0.788 nan 8.280 nan 0.000 0.561 92 N N 4.629 123.397 118.700 0.113 0.000 2.453 92 N HA -0.121 4.618 4.740 -0.002 0.000 0.183 92 N C 0.802 176.383 175.510 0.117 0.000 1.041 92 N CA 0.580 53.702 53.050 0.120 0.000 0.900 92 N CB 0.085 38.598 38.487 0.043 0.000 0.961 92 N HN 0.513 nan 8.380 nan 0.000 0.443 93 R N -0.640 119.958 120.500 0.163 0.000 2.334 93 R HA 0.165 4.504 4.340 -0.002 0.000 0.216 93 R C -0.164 176.106 176.300 -0.050 0.000 0.905 93 R CA -0.447 55.552 56.100 -0.167 0.000 1.064 93 R CB -0.067 29.688 30.300 -0.909 0.000 1.046 93 R HN 0.122 nan 8.270 nan 0.000 0.508 94 F N 1.591 121.562 119.950 0.034 0.000 2.578 94 F HA 0.048 4.576 4.527 0.002 0.000 0.376 94 F C -0.264 175.546 175.800 0.016 0.000 1.085 94 F CA 0.599 58.634 58.000 0.059 0.000 1.260 94 F CB 0.721 39.753 39.000 0.053 0.000 1.095 94 F HN -0.215 nan 8.300 nan 0.000 0.573 95 T N 6.687 120.556 114.554 -1.143 0.000 2.886 95 T HA 0.183 4.532 4.350 -0.002 0.000 0.292 95 T C 0.587 174.560 174.700 -1.211 0.000 1.012 95 T CA -0.825 60.724 62.100 -0.919 0.000 0.982 95 T CB 1.931 70.571 68.868 -0.381 0.000 1.018 95 T HN 0.675 nan 8.240 nan 0.000 0.451 96 K N 1.287 121.207 120.400 -0.801 0.000 2.280 96 K HA -0.079 4.240 4.320 -0.002 0.000 0.202 96 K C 1.606 178.119 176.600 -0.145 0.000 1.047 96 K CA 1.382 57.426 56.287 -0.405 0.000 0.942 96 K CB 0.143 32.507 32.500 -0.226 0.000 0.739 96 K HN 0.465 nan 8.250 nan 0.000 0.457 97 E N -1.185 118.896 120.200 -0.198 0.000 2.208 97 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 97 E C 1.467 178.008 176.600 -0.099 0.000 0.988 97 E CA 1.613 57.945 56.400 -0.113 0.000 0.828 97 E CB 0.263 29.903 29.700 -0.099 0.000 0.763 97 E HN 0.547 nan 8.360 nan 0.000 0.478 98 T N -5.032 109.448 114.554 -0.125 0.000 2.969 98 T HA 0.033 4.382 4.350 -0.002 0.000 0.258 98 T C 0.234 174.902 174.700 -0.054 0.000 0.962 98 T CA -0.272 61.774 62.100 -0.090 0.000 0.903 98 T CB -0.034 68.809 68.868 -0.042 0.000 1.177 98 T HN 0.047 nan 8.240 nan 0.000 0.511 99 Y N 1.357 121.435 120.300 -0.371 0.000 4.604 99 Y HA -0.144 4.402 4.550 -0.006 0.000 0.230 99 Y C 0.363 176.286 175.900 0.038 0.000 1.066 99 Y CA 0.296 58.281 58.100 -0.193 0.000 1.990 99 Y CB -2.246 36.004 38.460 -0.350 0.000 1.619 99 Y HN 0.425 nan 8.280 nan 0.000 0.649 100 D N -0.488 119.956 120.400 0.073 0.000 2.357 100 D HA 0.258 4.897 4.640 -0.002 0.000 0.242 100 D C 0.532 177.000 176.300 0.278 0.000 1.153 100 D CA 0.275 54.350 54.000 0.125 0.000 0.918 100 D CB 0.108 40.982 40.800 0.123 0.000 1.181 100 D HN 0.053 nan 8.370 nan 0.000 0.435 101 F N -0.121 119.875 119.950 0.076 0.000 3.027 101 F HA -0.240 4.285 4.527 -0.003 0.000 0.276 101 F C 0.458 176.199 175.800 -0.098 0.000 0.967 101 F CA 0.289 58.193 58.000 -0.160 0.000 0.929 101 F CB -1.327 37.439 39.000 -0.391 0.000 0.873 101 F HN 0.278 nan 8.300 nan 0.000 0.787 102 D N 2.232 122.717 120.400 0.142 0.000 2.508 102 D HA 0.475 5.114 4.640 -0.002 0.000 0.224 102 D C -0.040 176.168 176.300 -0.153 0.000 1.171 102 D CA 0.330 54.392 54.000 0.103 0.000 1.006 102 D CB 0.067 41.030 40.800 0.271 0.000 1.073 102 D HN 0.462 nan 8.370 nan 0.000 0.513 103 I N 0.877 121.269 120.570 -0.297 0.000 2.775 103 I HA 0.654 4.823 4.170 -0.002 0.000 0.295 103 I C -1.962 174.031 176.117 -0.206 0.000 1.287 103 I CA -0.583 60.521 61.300 -0.325 0.000 1.029 103 I CB 1.755 39.361 38.000 -0.657 0.000 1.282 103 I HN 0.260 nan 8.210 nan 0.000 0.426 104 A N 5.829 128.648 122.820 -0.002 0.000 2.572 104 A HA 0.813 5.132 4.320 -0.002 0.000 0.295 104 A C -1.985 175.787 177.584 0.314 0.000 1.072 104 A CA -0.505 51.659 52.037 0.212 0.000 0.691 104 A CB 1.998 21.053 19.000 0.092 0.000 1.291 104 A HN 0.422 nan 8.150 nan 0.000 0.404 105 V N 1.777 121.924 119.914 0.389 0.000 2.555 105 V HA 0.541 4.660 4.120 -0.002 0.000 0.302 105 V C -0.601 175.645 176.094 0.254 0.000 1.038 105 V CA -0.392 62.085 62.300 0.294 0.000 0.887 105 V CB 1.529 33.479 31.823 0.212 0.000 0.991 105 V HN 0.720 nan 8.190 nan 0.000 0.434 106 L N 4.776 126.154 121.223 0.259 0.000 2.333 106 L HA 0.650 4.989 4.340 -0.002 0.000 0.280 106 L C -0.037 176.922 176.870 0.147 0.000 1.004 106 L CA -0.538 54.420 54.840 0.196 0.000 0.820 106 L CB 1.662 43.833 42.059 0.186 0.000 1.247 106 L HN 0.568 nan 8.230 nan 0.000 0.416 107 R N 3.451 123.968 120.500 0.029 0.000 2.265 107 R HA 0.632 4.971 4.340 -0.002 0.000 0.319 107 R C -0.978 175.255 176.300 -0.111 0.000 1.006 107 R CA -0.538 55.413 56.100 -0.250 0.000 0.880 107 R CB 0.924 31.053 30.300 -0.285 0.000 1.077 107 R HN 0.595 nan 8.270 nan 0.000 0.454 108 L N 4.390 125.576 121.223 -0.062 0.000 2.421 108 L HA 0.291 4.630 4.340 -0.002 0.000 0.263 108 L C 1.336 178.286 176.870 0.134 0.000 1.122 108 L CA -0.529 54.341 54.840 0.049 0.000 0.804 108 L CB 1.213 43.291 42.059 0.032 0.000 1.150 108 L HN 0.691 nan 8.230 nan 0.000 0.457 109 K N -0.109 120.357 120.400 0.111 0.000 2.103 109 K HA -0.030 4.289 4.320 -0.002 0.000 0.204 109 K C 0.505 177.236 176.600 0.219 0.000 1.052 109 K CA 1.184 57.536 56.287 0.109 0.000 0.945 109 K CB -0.025 32.502 32.500 0.045 0.000 0.722 109 K HN 0.812 nan 8.250 nan 0.000 0.443 110 T N -0.172 114.518 114.554 0.226 0.000 2.887 110 T HA 0.363 4.712 4.350 -0.002 0.000 0.288 110 T C -2.929 171.751 174.700 -0.033 0.000 1.021 110 T CA -2.553 59.649 62.100 0.170 0.000 1.000 110 T CB 2.318 71.234 68.868 0.081 0.000 1.034 110 T HN -0.202 nan 8.240 nan 0.000 0.467 111 P HA 0.320 nan 4.420 nan 0.000 0.275 111 P C -0.184 176.865 177.300 -0.419 0.000 1.227 111 P CA -0.529 62.023 63.100 -0.912 0.000 0.781 111 P CB 0.599 31.679 31.700 -1.033 0.000 0.906 112 I N 1.734 121.974 120.570 -0.550 0.000 2.588 112 I HA 0.039 4.208 4.170 -0.002 0.000 0.283 112 I C 0.941 176.799 176.117 -0.431 0.000 1.119 112 I CA 0.574 61.628 61.300 -0.410 0.000 1.419 112 I CB 0.123 37.944 38.000 -0.298 0.000 1.394 112 I HN 0.216 nan 8.210 nan 0.000 0.562 113 T N 6.864 121.295 114.554 -0.206 0.000 2.733 113 T HA 0.359 4.708 4.350 -0.002 0.000 0.294 113 T C -0.178 174.484 174.700 -0.064 0.000 0.956 113 T CA -0.364 61.604 62.100 -0.221 0.000 0.987 113 T CB -0.045 68.773 68.868 -0.084 0.000 0.920 113 T HN 0.069 nan 8.240 nan 0.000 0.470 114 F N 4.537 124.472 119.950 -0.025 0.000 2.471 114 F HA 0.565 5.091 4.527 -0.002 0.000 0.353 114 F C 1.311 177.103 175.800 -0.014 0.000 1.113 114 F CA -1.009 56.982 58.000 -0.016 0.000 1.262 114 F CB 0.352 39.348 39.000 -0.006 0.000 1.146 114 F HN 0.573 nan 8.300 nan 0.000 0.578 115 R N 1.353 121.964 120.500 0.185 0.000 2.855 115 R HA 0.422 4.761 4.340 -0.002 0.000 0.274 115 R C -1.329 174.992 176.300 0.034 0.000 0.997 115 R CA -1.153 54.997 56.100 0.083 0.000 0.856 115 R CB 1.118 31.451 30.300 0.056 0.000 1.378 115 R HN 0.545 nan 8.270 nan 0.000 0.462 116 M N 2.276 121.879 119.600 0.006 0.000 2.260 116 M HA 0.027 4.506 4.480 -0.002 0.000 0.348 116 M C -0.191 176.083 176.300 -0.044 0.000 1.342 116 M CA 1.292 56.574 55.300 -0.029 0.000 1.040 116 M CB -0.028 32.555 32.600 -0.028 0.000 1.810 116 M HN 0.789 nan 8.290 nan 0.000 0.453 117 N N 1.418 120.060 118.700 -0.096 0.000 2.936 117 N HA -0.144 4.595 4.740 -0.002 0.000 0.236 117 N C -1.382 174.071 175.510 -0.096 0.000 0.930 117 N CA 0.857 53.833 53.050 -0.123 0.000 0.966 117 N CB -1.168 37.272 38.487 -0.078 0.000 1.090 117 N HN 0.465 nan 8.380 nan 0.000 0.592 118 V N 0.069 119.955 119.914 -0.048 0.000 2.462 118 V HA 0.854 4.973 4.120 -0.002 0.000 0.288 118 V C -0.108 175.989 176.094 0.004 0.000 1.020 118 V CA -0.245 62.066 62.300 0.019 0.000 0.857 118 V CB 1.676 33.569 31.823 0.117 0.000 1.013 118 V HN 0.383 nan 8.190 nan 0.000 0.431 119 A N 6.631 129.378 122.820 -0.123 0.000 2.605 119 A HA 0.986 5.305 4.320 -0.002 0.000 0.294 119 A C -3.291 174.162 177.584 -0.219 0.000 1.062 119 A CA -1.309 50.505 52.037 -0.371 0.000 0.682 119 A CB 2.381 21.248 19.000 -0.222 0.000 1.278 119 A HN 0.470 nan 8.150 nan 0.000 0.410 120 P HA 0.497 nan 4.420 nan 0.000 0.277 120 P C -0.198 177.131 177.300 0.048 0.000 1.240 120 P CA 0.061 63.097 63.100 -0.107 0.000 0.798 120 P CB 1.442 33.031 31.700 -0.185 0.000 0.979 121 A N 2.081 124.907 122.820 0.010 0.000 2.302 121 A HA 0.407 4.726 4.320 -0.002 0.000 0.285 121 A C 0.104 177.572 177.584 -0.194 0.000 1.105 121 A CA -0.433 51.424 52.037 -0.300 0.000 0.816 121 A CB 0.004 18.677 19.000 -0.544 0.000 1.067 121 A HN 0.627 nan 8.150 nan 0.000 0.489 122 C N 1.718 120.843 119.300 -0.291 0.000 2.527 122 C HA 0.438 4.897 4.460 -0.002 0.000 0.396 122 C C 0.942 175.971 174.990 0.064 0.000 1.289 122 C CA -0.364 58.553 59.018 -0.168 0.000 2.047 122 C CB -1.101 26.372 27.740 -0.444 0.000 2.568 122 C HN 0.733 nan 8.230 nan 0.000 0.573 123 L N 1.826 123.130 121.223 0.135 0.000 2.567 123 L HA 0.389 4.727 4.340 -0.002 0.000 0.238 123 L C 0.539 177.584 176.870 0.292 0.000 1.168 123 L CA -0.240 54.721 54.840 0.202 0.000 0.817 123 L CB 0.371 42.514 42.059 0.141 0.000 1.409 123 L HN 0.657 nan 8.230 nan 0.000 0.502 124 E N -0.373 119.878 120.200 0.086 0.000 2.202 124 E HA 0.233 4.582 4.350 -0.002 0.000 0.272 124 E C 0.172 176.825 176.600 0.088 0.000 0.951 124 E CA -0.630 55.809 56.400 0.065 0.000 0.813 124 E CB 2.321 32.025 29.700 0.007 0.000 1.151 124 E HN 0.361 nan 8.360 nan 0.000 0.398 125 R N 1.960 122.490 120.500 0.050 0.000 2.070 125 R HA -0.193 4.146 4.340 -0.002 0.000 0.232 125 R C 0.906 177.199 176.300 -0.012 0.000 1.138 125 R CA 2.014 58.124 56.100 0.016 0.000 0.936 125 R CB -0.025 30.278 30.300 0.005 0.000 0.839 125 R HN 0.549 nan 8.270 nan 0.000 0.429 126 D N -0.538 119.864 120.400 0.004 0.000 2.104 126 D HA -0.201 4.438 4.640 -0.002 0.000 0.194 126 D C 1.411 177.696 176.300 -0.025 0.000 0.994 126 D CA 1.232 55.221 54.000 -0.019 0.000 0.830 126 D CB -0.473 40.327 40.800 -0.000 0.000 0.959 126 D HN 0.395 nan 8.370 nan 0.000 0.452 127 W N 1.763 122.955 121.300 -0.179 0.000 2.381 127 W HA -0.096 4.563 4.660 -0.002 0.000 0.301 127 W C 2.330 178.667 176.519 -0.303 0.000 1.205 127 W CA 2.231 59.429 57.345 -0.245 0.000 1.285 127 W CB -0.375 28.921 29.460 -0.274 0.000 1.133 127 W HN -0.038 nan 8.180 nan 0.000 0.521 128 A N 0.373 123.075 122.820 -0.198 0.000 1.908 128 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 128 A C 1.831 179.140 177.584 -0.459 0.000 1.181 128 A CA 2.091 53.879 52.037 -0.416 0.000 0.627 128 A CB -0.905 18.003 19.000 -0.153 0.000 0.818 128 A HN 0.497 nan 8.150 nan 0.000 0.445 129 E N 0.220 120.228 120.200 -0.320 0.000 2.106 129 E HA -0.098 4.251 4.350 -0.002 0.000 0.192 129 E C 1.636 178.021 176.600 -0.358 0.000 0.984 129 E CA 1.167 57.377 56.400 -0.315 0.000 0.806 129 E CB -0.158 29.413 29.700 -0.215 0.000 0.750 129 E HN 0.716 nan 8.360 nan 0.000 0.458 130 S N 0.397 115.882 115.700 -0.357 0.000 2.859 130 S HA 0.077 4.546 4.470 -0.002 0.000 0.245 130 S C 1.021 175.350 174.600 -0.451 0.000 1.008 130 S CA -0.089 57.909 58.200 -0.337 0.000 1.089 130 S CB -0.496 62.556 63.200 -0.247 0.000 0.798 130 S HN 0.244 nan 8.310 nan 0.000 0.477 131 M N 0.009 119.229 119.600 -0.633 0.000 2.757 131 M HA -0.255 4.224 4.480 -0.002 0.000 0.145 131 M C 1.320 177.036 176.300 -0.973 0.000 0.694 131 M CA 1.710 56.390 55.300 -1.033 0.000 0.517 131 M CB -2.517 29.575 32.600 -0.847 0.000 1.912 131 M HN 0.791 nan 8.290 nan 0.000 0.355 132 T N -3.327 110.876 114.554 -0.585 0.000 3.069 132 T HA 0.172 4.521 4.350 -0.002 0.000 0.252 132 T C 0.774 175.324 174.700 -0.251 0.000 1.053 132 T CA -0.262 61.604 62.100 -0.389 0.000 0.964 132 T CB 0.312 69.003 68.868 -0.295 0.000 1.005 132 T HN 0.339 nan 8.240 nan 0.000 0.532 133 Q N 1.311 120.978 119.800 -0.222 0.000 2.584 133 Q HA 0.243 4.582 4.340 -0.002 0.000 0.235 133 Q C 1.126 177.176 176.000 0.083 0.000 1.079 133 Q CA 0.008 55.793 55.803 -0.030 0.000 0.977 133 Q CB 0.783 29.554 28.738 0.055 0.000 1.293 133 Q HN 0.162 nan 8.270 nan 0.000 0.553 134 K N 0.182 120.640 120.400 0.097 0.000 2.062 134 K HA -0.063 4.256 4.320 -0.002 0.000 0.205 134 K C 0.635 177.338 176.600 0.172 0.000 1.051 134 K CA 1.356 57.708 56.287 0.108 0.000 0.941 134 K CB 0.055 32.585 32.500 0.050 0.000 0.719 134 K HN 0.826 nan 8.250 nan 0.000 0.440 135 T N -3.731 110.904 114.554 0.135 0.000 2.865 135 T HA 0.762 5.111 4.350 -0.002 0.000 0.294 135 T C 0.110 174.748 174.700 -0.104 0.000 1.119 135 T CA -0.677 61.411 62.100 -0.020 0.000 1.007 135 T CB 1.875 70.725 68.868 -0.029 0.000 1.225 135 T HN 0.124 nan 8.240 nan 0.000 0.515 136 G N -0.057 108.545 108.800 -0.330 0.000 3.042 136 G HA2 0.690 4.649 3.960 -0.002 0.000 0.278 136 G HA3 0.690 4.649 3.960 -0.002 0.000 0.278 136 G C -1.473 173.205 174.900 -0.370 0.000 1.371 136 G CA -0.979 43.879 45.100 -0.404 0.000 1.009 136 G HN 0.746 nan 8.290 nan 0.000 0.523 137 I N 0.890 121.220 120.570 -0.400 0.000 2.447 137 I HA 0.413 4.581 4.170 -0.002 0.000 0.287 137 I C -0.289 175.697 176.117 -0.219 0.000 1.023 137 I CA -0.854 60.332 61.300 -0.189 0.000 1.083 137 I CB 0.967 38.980 38.000 0.022 0.000 1.245 137 I HN 0.262 nan 8.210 nan 0.000 0.434 138 V N 6.655 126.507 119.914 -0.102 0.000 2.732 138 V HA 0.860 4.979 4.120 -0.002 0.000 0.310 138 V C -0.125 175.998 176.094 0.048 0.000 1.053 138 V CA -0.031 62.294 62.300 0.041 0.000 0.957 138 V CB 2.034 33.971 31.823 0.189 0.000 1.018 138 V HN 0.984 nan 8.190 nan 0.000 0.452 139 S N 3.476 119.219 115.700 0.071 0.000 2.579 139 S HA 1.024 5.493 4.470 -0.002 0.000 0.272 139 S C -0.406 174.194 174.600 -0.001 0.000 1.141 139 S CA -0.141 58.063 58.200 0.006 0.000 0.843 139 S CB 1.638 64.835 63.200 -0.005 0.000 1.122 139 S HN 2.071 nan 8.310 nan 0.000 0.468 140 G N -0.213 108.530 108.800 -0.095 0.000 2.320 140 G HA2 0.428 4.387 3.960 -0.002 0.000 0.297 140 G HA3 0.428 4.387 3.960 -0.002 0.000 0.297 140 G C -1.243 173.541 174.900 -0.192 0.000 1.344 140 G CA -0.849 44.206 45.100 -0.075 0.000 0.851 140 G HN 0.575 nan 8.290 nan 0.000 0.567 141 F N 1.679 121.622 119.950 -0.011 0.000 2.645 141 F HA 0.395 4.921 4.527 -0.002 0.000 0.300 141 F C 1.868 177.666 175.800 -0.004 0.000 1.115 141 F CA 0.288 58.281 58.000 -0.012 0.000 1.355 141 F CB 0.627 39.618 39.000 -0.016 0.000 1.026 141 F HN 0.643 nan 8.300 nan 0.000 0.536 142 G N 0.426 109.297 108.800 0.120 0.000 2.683 142 G HA2 0.181 4.140 3.960 -0.002 0.000 0.260 142 G HA3 0.181 4.140 3.960 -0.002 0.000 0.260 142 G C 0.134 175.070 174.900 0.060 0.000 1.238 142 G CA -0.740 44.413 45.100 0.088 0.000 0.934 142 G HN 0.176 nan 8.290 nan 0.000 0.534 143 R N -1.186 119.347 120.500 0.054 0.000 2.697 143 R HA 0.085 4.424 4.340 -0.002 0.000 0.265 143 R C 1.526 177.815 176.300 -0.018 0.000 1.009 143 R CA 0.895 57.017 56.100 0.038 0.000 1.099 143 R CB 0.209 30.541 30.300 0.053 0.000 0.965 143 R HN 0.668 nan 8.270 nan 0.000 0.428 144 T N -1.963 112.552 114.554 -0.065 0.000 3.060 144 T HA 0.106 4.455 4.350 -0.002 0.000 0.249 144 T C 0.394 174.754 174.700 -0.567 0.000 1.079 144 T CA 0.132 62.081 62.100 -0.252 0.000 1.013 144 T CB 0.105 68.821 68.868 -0.254 0.000 0.975 144 T HN 0.512 nan 8.240 nan 0.000 0.518 145 H N -0.115 118.968 119.070 0.022 0.000 2.980 145 H HA 0.361 4.915 4.556 -0.002 0.000 0.367 145 H C 0.698 176.039 175.328 0.020 0.000 1.206 145 H CA -0.644 55.415 56.048 0.018 0.000 1.126 145 H CB 2.149 31.921 29.762 0.016 0.000 1.838 145 H HN 0.123 nan 8.280 nan 0.000 0.552 146 E N 1.482 121.765 120.200 0.139 0.000 2.070 146 E HA -0.123 4.226 4.350 -0.002 0.000 0.197 146 E C -0.194 176.455 176.600 0.081 0.000 1.004 146 E CA 1.368 57.817 56.400 0.082 0.000 0.805 146 E CB 0.354 30.091 29.700 0.061 0.000 0.744 146 E HN 0.375 nan 8.360 nan 0.000 0.451 150 R N 0.044 120.593 120.500 0.082 0.000 2.549 150 R HA 0.431 4.769 4.340 -0.002 0.000 0.267 150 R C 0.054 176.400 176.300 0.076 0.000 1.045 150 R CA -0.603 55.540 56.100 0.072 0.000 1.115 150 R CB 0.662 31.000 30.300 0.063 0.000 1.121 150 R HN 0.511 nan 8.270 nan 0.000 0.543 151 Q N 0.997 120.844 119.800 0.078 0.000 2.395 151 Q HA -0.006 4.333 4.340 -0.002 0.000 0.271 151 Q C -0.226 175.834 176.000 0.100 0.000 1.026 151 Q CA 0.342 56.200 55.803 0.092 0.000 0.900 151 Q CB 1.025 29.822 28.738 0.098 0.000 1.266 151 Q HN 0.531 nan 8.270 nan 0.000 0.430 152 S N 0.537 116.308 115.700 0.117 0.000 2.564 152 S HA 0.065 4.534 4.470 -0.002 0.000 0.278 152 S C 1.151 175.875 174.600 0.207 0.000 1.333 152 S CA 0.009 58.281 58.200 0.120 0.000 1.048 152 S CB 0.494 63.735 63.200 0.068 0.000 0.900 152 S HN 0.666 nan 8.310 nan 0.000 0.505 153 T N 2.480 117.132 114.554 0.162 0.000 3.100 153 T HA 0.263 4.612 4.350 -0.002 0.000 0.253 153 T C 0.548 175.418 174.700 0.283 0.000 1.118 153 T CA -0.011 62.203 62.100 0.190 0.000 1.058 153 T CB -0.003 68.926 68.868 0.101 0.000 0.953 153 T HN 0.401 nan 8.240 nan 0.000 0.515 154 R N 0.998 121.613 120.500 0.192 0.000 2.589 154 R HA 0.526 4.865 4.340 -0.002 0.000 0.293 154 R C -0.812 175.332 176.300 -0.260 0.000 0.963 154 R CA -1.281 54.862 56.100 0.071 0.000 0.905 154 R CB 1.546 31.843 30.300 -0.004 0.000 1.144 154 R HN 0.227 nan 8.270 nan 0.000 0.459 155 L N 2.562 123.420 121.223 -0.609 0.000 2.410 155 L HA 0.194 4.533 4.340 -0.002 0.000 0.273 155 L C -0.312 176.278 176.870 -0.468 0.000 1.144 155 L CA 0.832 55.047 54.840 -1.041 0.000 0.863 155 L CB 0.136 41.660 42.059 -0.891 0.000 1.140 155 L HN 0.422 nan 8.230 nan 0.000 0.463 156 K N 6.059 126.225 120.400 -0.389 0.000 2.281 156 K HA 0.735 5.054 4.320 -0.002 0.000 0.242 156 K C -0.827 175.677 176.600 -0.161 0.000 0.971 156 K CA -0.805 55.355 56.287 -0.212 0.000 0.834 156 K CB 2.133 34.542 32.500 -0.152 0.000 1.181 156 K HN 0.755 nan 8.250 nan 0.000 0.435 157 M N 0.465 120.001 119.600 -0.106 0.000 2.572 157 M HA 0.671 5.150 4.480 -0.002 0.000 0.299 157 M C -1.706 174.570 176.300 -0.040 0.000 1.205 157 M CA -1.176 54.086 55.300 -0.064 0.000 0.876 157 M CB 1.944 34.507 32.600 -0.061 0.000 1.728 157 M HN 0.453 nan 8.290 nan 0.000 0.458 158 L N 1.267 122.477 121.223 -0.021 0.000 2.505 158 L HA 0.516 4.855 4.340 -0.002 0.000 0.266 158 L C -1.182 175.677 176.870 -0.020 0.000 0.954 158 L CA -0.041 54.791 54.840 -0.013 0.000 0.852 158 L CB 2.378 44.436 42.059 -0.001 0.000 1.282 158 L HN 0.971 nan 8.230 nan 0.000 0.403 159 E N 3.624 123.814 120.200 -0.017 0.000 2.290 159 E HA 0.511 4.860 4.350 -0.002 0.000 0.277 159 E C -1.128 175.451 176.600 -0.036 0.000 1.035 159 E CA -0.468 55.913 56.400 -0.032 0.000 0.873 159 E CB 0.878 30.572 29.700 -0.010 0.000 1.029 159 E HN 0.540 nan 8.360 nan 0.000 0.419 160 V N 2.569 122.434 119.914 -0.081 0.000 2.483 160 V HA 0.530 4.649 4.120 -0.002 0.000 0.297 160 V C -2.613 173.414 176.094 -0.111 0.000 1.027 160 V CA -2.848 59.415 62.300 -0.061 0.000 0.855 160 V CB 1.245 33.045 31.823 -0.039 0.000 0.995 160 V HN 0.599 nan 8.190 nan 0.000 0.424 161 P HA 0.223 nan 4.420 nan 0.000 0.268 161 P C -0.877 176.386 177.300 -0.060 0.000 1.205 161 P CA 0.220 63.301 63.100 -0.031 0.000 0.771 161 P CB 0.102 31.815 31.700 0.021 0.000 0.858 162 Y N 1.125 121.426 120.300 0.003 0.000 2.511 162 Y HA 0.132 4.681 4.550 -0.002 0.000 0.332 162 Y C 0.870 176.726 175.900 -0.074 0.000 1.177 162 Y CA 0.542 58.630 58.100 -0.019 0.000 1.422 162 Y CB 0.213 38.628 38.460 -0.074 0.000 1.271 162 Y HN 0.073 nan 8.280 nan 0.000 0.550 163 V N 4.349 124.291 119.914 0.045 0.000 2.435 163 V HA 0.072 4.191 4.120 -0.002 0.000 0.290 163 V C 0.053 176.087 176.094 -0.101 0.000 1.030 163 V CA -1.402 60.800 62.300 -0.163 0.000 0.881 163 V CB 1.570 33.062 31.823 -0.551 0.000 0.983 163 V HN 0.752 nan 8.190 nan 0.000 0.445 164 D N 3.724 124.064 120.400 -0.101 0.000 2.583 164 D HA -0.076 4.562 4.640 -0.002 0.000 0.232 164 D C 1.184 177.449 176.300 -0.058 0.000 1.128 164 D CA 0.137 54.099 54.000 -0.064 0.000 0.859 164 D CB 0.794 41.568 40.800 -0.044 0.000 1.169 164 D HN 0.591 nan 8.370 nan 0.000 0.481 165 R N 3.853 124.333 120.500 -0.033 0.000 2.120 165 R HA -0.157 4.182 4.340 -0.002 0.000 0.234 165 R C 2.072 178.374 176.300 0.003 0.000 1.123 165 R CA 1.293 57.387 56.100 -0.010 0.000 0.975 165 R CB -0.083 30.211 30.300 -0.009 0.000 0.866 165 R HN 0.592 nan 8.270 nan 0.000 0.446 166 N N -0.489 118.211 118.700 0.000 0.000 2.106 166 N HA -0.125 4.614 4.740 -0.002 0.000 0.188 166 N C 1.392 176.922 175.510 0.033 0.000 1.029 166 N CA 1.539 54.599 53.050 0.015 0.000 0.848 166 N CB 0.025 38.517 38.487 0.010 0.000 1.007 166 N HN 0.138 nan 8.380 nan 0.000 0.423 167 S N 0.580 116.296 115.700 0.027 0.000 2.365 167 S HA -0.204 4.265 4.470 -0.002 0.000 0.225 167 S C 2.247 176.914 174.600 0.112 0.000 1.039 167 S CA 1.156 59.397 58.200 0.069 0.000 1.033 167 S CB -0.776 62.451 63.200 0.044 0.000 0.887 167 S HN 0.555 nan 8.310 nan 0.000 0.447 168 c N 2.184 120.806 118.600 0.037 0.000 2.367 168 c HA -0.174 4.395 4.570 -0.002 0.000 0.276 168 c C 2.578 176.742 174.090 0.123 0.000 1.195 168 c CA 1.356 57.728 56.329 0.072 0.000 1.756 168 c CB -1.210 41.303 42.510 0.005 0.000 2.046 168 c HN 0.565 nan 8.230 nan 0.000 0.453 169 K N -0.009 120.444 120.400 0.088 0.000 2.097 169 K HA -0.092 4.227 4.320 -0.002 0.000 0.206 169 K C 1.907 178.564 176.600 0.094 0.000 1.049 169 K CA 1.413 57.756 56.287 0.094 0.000 0.933 169 K CB -0.335 32.206 32.500 0.068 0.000 0.717 169 K HN 0.572 nan 8.250 nan 0.000 0.442 170 L N 1.067 122.341 121.223 0.086 0.000 2.141 170 L HA -0.146 4.193 4.340 -0.002 0.000 0.209 170 L C 2.508 179.430 176.870 0.086 0.000 1.094 170 L CA 1.248 56.132 54.840 0.074 0.000 0.763 170 L CB -0.550 41.549 42.059 0.066 0.000 0.908 170 L HN 0.259 nan 8.230 nan 0.000 0.437 171 S N -2.267 113.510 115.700 0.129 0.000 2.496 171 S HA -0.025 4.444 4.470 -0.002 0.000 0.224 171 S C 1.091 175.758 174.600 0.111 0.000 0.996 171 S CA -0.082 58.189 58.200 0.118 0.000 0.927 171 S CB -0.001 63.311 63.200 0.187 0.000 0.774 171 S HN 0.238 nan 8.310 nan 0.000 0.524 172 S N 0.558 116.343 115.700 0.142 0.000 2.508 172 S HA 0.483 4.952 4.470 -0.002 0.000 0.284 172 S C 0.737 175.425 174.600 0.147 0.000 1.192 172 S CA -0.690 57.631 58.200 0.202 0.000 1.070 172 S CB 1.252 64.617 63.200 0.275 0.000 1.004 172 S HN 0.336 nan 8.310 nan 0.000 0.493 173 S N 3.443 119.233 115.700 0.149 0.000 2.527 173 S HA 0.249 4.718 4.470 -0.002 0.000 0.222 173 S C -0.350 174.017 174.600 -0.389 0.000 0.985 173 S CA 0.338 58.450 58.200 -0.146 0.000 0.921 173 S CB -0.192 62.841 63.200 -0.277 0.000 0.772 173 S HN 0.661 nan 8.310 nan 0.000 0.529 174 F N 0.513 120.517 119.950 0.090 0.000 2.579 174 F HA 0.485 5.009 4.527 -0.006 0.000 0.324 174 F C 0.131 175.998 175.800 0.112 0.000 1.058 174 F CA -1.465 56.551 58.000 0.027 0.000 0.944 174 F CB 0.695 39.601 39.000 -0.156 0.000 1.245 174 F HN -0.150 nan 8.300 nan 0.000 0.477 175 I N 3.905 124.613 120.570 0.231 0.000 2.598 175 I HA 0.008 4.177 4.170 -0.002 0.000 0.284 175 I C 0.049 176.320 176.117 0.256 0.000 1.140 175 I CA 0.042 61.451 61.300 0.182 0.000 1.420 175 I CB 0.097 38.161 38.000 0.107 0.000 1.387 175 I HN 0.277 nan 8.210 nan 0.000 0.553 176 I N 6.668 127.374 120.570 0.228 0.000 2.291 176 I HA 0.098 4.267 4.170 -0.002 0.000 0.292 176 I C 1.088 177.286 176.117 0.136 0.000 1.064 176 I CA -0.253 61.179 61.300 0.220 0.000 1.269 176 I CB 0.376 38.471 38.000 0.159 0.000 1.418 176 I HN 0.571 nan 8.210 nan 0.000 0.485 177 T N 2.639 117.268 114.554 0.126 0.000 2.788 177 T HA 0.174 4.523 4.350 -0.002 0.000 0.280 177 T C 0.905 175.617 174.700 0.021 0.000 0.984 177 T CA -0.421 61.709 62.100 0.050 0.000 0.972 177 T CB 1.193 70.064 68.868 0.005 0.000 1.039 177 T HN 0.567 nan 8.240 nan 0.000 0.530 178 Q N 0.131 119.915 119.800 -0.027 0.000 2.437 178 Q HA -0.028 4.311 4.340 -0.002 0.000 0.210 178 Q C 1.138 177.093 176.000 -0.075 0.000 0.972 178 Q CA 0.541 56.317 55.803 -0.045 0.000 0.903 178 Q CB -0.106 28.593 28.738 -0.066 0.000 0.967 178 Q HN 0.554 nan 8.270 nan 0.000 0.486 179 N N -0.185 118.452 118.700 -0.106 0.000 2.383 179 N HA 0.105 4.844 4.740 -0.002 0.000 0.192 179 N C -0.083 175.483 175.510 0.093 0.000 1.141 179 N CA 0.523 53.526 53.050 -0.079 0.000 0.851 179 N CB 0.394 38.762 38.487 -0.199 0.000 0.976 179 N HN 0.247 nan 8.380 nan 0.000 0.465 180 M N 0.026 119.685 119.600 0.099 0.000 2.644 180 M HA 0.475 4.954 4.480 -0.002 0.000 0.304 180 M C -0.977 175.435 176.300 0.187 0.000 1.215 180 M CA -1.076 54.293 55.300 0.115 0.000 0.871 180 M CB 2.427 35.085 32.600 0.097 0.000 1.740 180 M HN -0.064 nan 8.290 nan 0.000 0.464 181 F N -1.229 118.732 119.950 0.017 0.000 2.643 181 F HA 0.818 5.345 4.527 -0.001 0.000 0.314 181 F C -1.480 174.327 175.800 0.011 0.000 1.096 181 F CA -1.209 56.790 58.000 -0.002 0.000 0.953 181 F CB 0.898 39.894 39.000 -0.007 0.000 1.345 181 F HN 0.481 nan 8.300 nan 0.000 0.468 182 c N 2.455 121.138 118.600 0.138 0.000 2.365 182 c HA 0.941 5.510 4.570 -0.002 0.000 0.351 182 c C 0.172 174.324 174.090 0.103 0.000 1.240 182 c CA 0.152 56.489 56.329 0.013 0.000 2.062 182 c CB 0.174 42.620 42.510 -0.108 0.000 2.387 182 c HN 1.040 nan 8.230 nan 0.000 0.537 183 A N 2.676 125.552 122.820 0.094 0.000 2.515 183 A HA 0.979 5.298 4.320 -0.002 0.000 0.298 183 A C -0.066 177.610 177.584 0.153 0.000 1.059 183 A CA 0.398 52.463 52.037 0.047 0.000 0.698 183 A CB 1.263 20.176 19.000 -0.145 0.000 1.289 183 A HN 2.084 nan 8.150 nan 0.000 0.404 184 G N -0.167 108.700 108.800 0.112 0.000 2.250 184 G HA2 0.378 4.337 3.960 -0.002 0.000 0.196 184 G HA3 0.378 4.337 3.960 -0.002 0.000 0.196 184 G C 1.140 176.193 174.900 0.254 0.000 1.308 184 G CA 1.020 46.234 45.100 0.189 0.000 1.207 184 G HN 2.479 nan 8.290 nan 0.000 0.505 185 T N -0.731 113.816 114.554 -0.012 0.000 3.054 185 T HA -0.405 3.944 4.350 -0.002 0.000 0.203 185 T C 1.272 175.971 174.700 -0.001 0.000 1.452 185 T CA 2.651 64.745 62.100 -0.009 0.000 1.052 185 T CB -1.472 67.402 68.868 0.009 0.000 0.890 185 T HN 1.042 nan 8.240 nan 0.000 0.529 186 K N 2.086 122.496 120.400 0.017 0.000 2.559 186 K HA 0.083 4.402 4.320 -0.002 0.000 0.279 186 K C 0.272 176.882 176.600 0.016 0.000 0.967 186 K CA 0.302 56.600 56.287 0.020 0.000 1.000 186 K CB 0.082 32.599 32.500 0.028 0.000 0.890 186 K HN 0.392 nan 8.250 nan 0.000 0.501 187 Q N 2.724 122.535 119.800 0.018 0.000 3.207 187 Q HA 0.094 4.433 4.340 -0.002 0.000 0.335 187 Q C -1.154 174.857 176.000 0.018 0.000 1.374 187 Q CA 0.375 56.190 55.803 0.020 0.000 1.023 187 Q CB 0.231 28.988 28.738 0.032 0.000 1.576 187 Q HN 0.334 nan 8.270 nan 0.000 0.515 188 E N 0.221 120.432 120.200 0.018 0.000 2.272 188 E HA 0.581 4.930 4.350 -0.002 0.000 0.269 188 E C -1.184 175.433 176.600 0.027 0.000 0.877 188 E CA -0.724 55.684 56.400 0.014 0.000 0.755 188 E CB 1.995 31.705 29.700 0.017 0.000 1.192 188 E HN 0.086 nan 8.360 nan 0.000 0.422 189 D N 0.165 120.579 120.400 0.022 0.000 2.755 189 D HA 0.384 5.023 4.640 -0.002 0.000 0.277 189 D C -1.436 174.882 176.300 0.030 0.000 1.261 189 D CA -0.362 53.661 54.000 0.038 0.000 0.759 189 D CB 1.402 42.214 40.800 0.019 0.000 1.279 189 D HN 0.457 nan 8.370 nan 0.000 0.420 190 A N -0.022 122.823 122.820 0.042 0.000 2.280 190 A HA 0.691 5.010 4.320 -0.002 0.000 0.268 190 A C 0.202 177.782 177.584 -0.007 0.000 1.111 190 A CA 0.050 52.098 52.037 0.019 0.000 0.814 190 A CB 0.481 19.484 19.000 0.005 0.000 1.093 190 A HN 0.704 nan 8.150 nan 0.000 0.498 191 c N -2.030 116.571 118.600 0.002 0.000 3.293 191 c HA 0.412 4.981 4.570 -0.002 0.000 0.362 191 c C -0.715 173.397 174.090 0.037 0.000 1.539 191 c CA -0.576 55.760 56.329 0.012 0.000 1.201 191 c CB 0.863 43.380 42.510 0.011 0.000 1.770 191 c HN 0.928 nan 8.230 nan 0.000 0.440 192 Q N 0.370 120.200 119.800 0.051 0.000 2.283 192 Q HA 0.335 4.674 4.340 -0.002 0.000 0.301 192 Q C 1.110 177.162 176.000 0.087 0.000 1.063 192 Q CA 2.012 57.862 55.803 0.078 0.000 0.952 192 Q CB 0.512 29.295 28.738 0.076 0.000 1.166 192 Q HN 1.585 nan 8.270 nan 0.000 0.381 193 G N 4.094 112.959 108.800 0.108 0.000 2.258 193 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.233 193 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.233 193 G C 0.505 175.451 174.900 0.078 0.000 1.006 193 G CA 0.255 45.415 45.100 0.100 0.000 0.620 193 G HN 0.672 nan 8.290 nan 0.000 0.511 194 D N 1.014 121.457 120.400 0.072 0.000 2.333 194 D HA 0.186 4.825 4.640 -0.002 0.000 0.208 194 D C 1.406 177.740 176.300 0.056 0.000 0.984 194 D CA 0.726 54.763 54.000 0.061 0.000 0.873 194 D CB 0.077 40.905 40.800 0.048 0.000 0.935 194 D HN 0.353 nan 8.370 nan 0.000 0.521 195 S N -0.623 115.121 115.700 0.075 0.000 2.561 195 S HA 0.249 4.718 4.470 -0.002 0.000 0.294 195 S C 1.531 176.127 174.600 -0.007 0.000 1.294 195 S CA 0.965 59.219 58.200 0.090 0.000 1.055 195 S CB 0.817 64.158 63.200 0.235 0.000 0.819 195 S HN 0.493 nan 8.310 nan 0.000 0.503 196 G N 2.144 110.939 108.800 -0.008 0.000 2.217 196 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.246 196 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.246 196 G C 0.435 175.354 174.900 0.033 0.000 0.990 196 G CA 0.061 45.136 45.100 -0.041 0.000 0.627 196 G HN 1.118 nan 8.290 nan 0.000 0.522 197 G N 0.322 109.163 108.800 0.068 0.000 2.588 197 G HA2 0.608 4.567 3.960 -0.002 0.000 0.281 197 G HA3 0.608 4.567 3.960 -0.002 0.000 0.281 197 G C -2.483 172.520 174.900 0.171 0.000 1.236 197 G CA -0.695 44.472 45.100 0.111 0.000 0.969 197 G HN 0.239 nan 8.290 nan 0.000 0.504 198 P HA 0.126 nan 4.420 nan 0.000 0.276 198 P C -0.662 176.786 177.300 0.247 0.000 1.235 198 P CA 0.050 63.280 63.100 0.218 0.000 0.772 198 P CB 0.682 32.537 31.700 0.258 0.000 0.871 199 H N 3.986 123.153 119.070 0.162 0.000 2.541 199 H HA 0.450 5.005 4.556 -0.001 0.000 0.316 199 H C -0.928 174.449 175.328 0.083 0.000 1.043 199 H CA -0.626 55.479 56.048 0.095 0.000 1.232 199 H CB 0.894 30.675 29.762 0.031 0.000 1.406 199 H HN 0.189 nan 8.280 nan 0.000 0.469 200 V N 2.743 122.603 119.914 -0.090 0.000 3.001 200 V HA 0.663 4.782 4.120 -0.002 0.000 0.314 200 V C -0.356 175.740 176.094 0.003 0.000 1.099 200 V CA -0.763 61.542 62.300 0.010 0.000 0.989 200 V CB 1.968 33.737 31.823 -0.090 0.000 1.040 200 V HN 0.733 nan 8.190 nan 0.000 0.434 201 T N 2.975 117.607 114.554 0.130 0.000 2.841 201 T HA 0.500 4.849 4.350 -0.002 0.000 0.285 201 T C -0.376 174.390 174.700 0.109 0.000 0.991 201 T CA -0.447 61.730 62.100 0.128 0.000 0.966 201 T CB 1.358 70.339 68.868 0.188 0.000 0.962 201 T HN 0.930 nan 8.240 nan 0.000 0.438 202 R N 2.772 123.238 120.500 -0.056 0.000 2.390 202 R HA 0.496 4.835 4.340 -0.002 0.000 0.291 202 R C -1.457 174.867 176.300 0.039 0.000 1.070 202 R CA -0.364 55.546 56.100 -0.317 0.000 1.014 202 R CB 0.399 30.331 30.300 -0.614 0.000 1.007 202 R HN 0.582 nan 8.270 nan 0.000 0.466 203 F N 4.497 124.447 119.950 0.001 0.000 2.612 203 F HA 0.253 4.779 4.527 -0.002 0.000 0.332 203 F C -0.522 175.345 175.800 0.112 0.000 1.167 203 F CA -0.635 57.425 58.000 0.100 0.000 0.970 203 F CB 1.044 40.187 39.000 0.239 0.000 1.234 203 F HN 0.702 nan 8.300 nan 0.000 0.453 204 K N 5.477 125.625 120.400 -0.420 0.000 3.278 204 K HA -0.250 4.069 4.320 -0.002 0.000 0.270 204 K C -0.352 176.200 176.600 -0.079 0.000 0.955 204 K CA 1.136 57.266 56.287 -0.261 0.000 0.723 204 K CB -1.021 31.328 32.500 -0.250 0.000 1.382 204 K HN 0.872 nan 8.250 nan 0.000 0.461 205 D N -1.889 118.447 120.400 -0.107 0.000 3.059 205 D HA -0.138 4.501 4.640 -0.002 0.000 0.220 205 D C -0.459 175.841 176.300 0.001 0.000 1.169 205 D CA 1.990 55.962 54.000 -0.047 0.000 0.902 205 D CB -0.942 39.871 40.800 0.022 0.000 1.116 205 D HN 0.460 nan 8.370 nan 0.000 0.417 206 T N 0.382 114.915 114.554 -0.035 0.000 2.807 206 T HA 0.474 4.823 4.350 -0.002 0.000 0.279 206 T C -0.282 174.294 174.700 -0.207 0.000 0.993 206 T CA -0.462 61.608 62.100 -0.051 0.000 0.970 206 T CB 1.138 69.979 68.868 -0.046 0.000 0.950 206 T HN -0.115 nan 8.240 nan 0.000 0.441 207 Y N 2.205 122.328 120.300 -0.296 0.000 2.335 207 Y HA 0.564 5.112 4.550 -0.002 0.000 0.339 207 Y C -0.305 175.240 175.900 -0.592 0.000 0.987 207 Y CA -1.107 56.781 58.100 -0.355 0.000 1.140 207 Y CB 0.607 38.725 38.460 -0.570 0.000 1.173 207 Y HN 0.533 nan 8.280 nan 0.000 0.486 208 F N 1.887 121.814 119.950 -0.040 0.000 2.469 208 F HA 0.441 4.967 4.527 -0.002 0.000 0.332 208 F C -0.028 175.750 175.800 -0.038 0.000 1.103 208 F CA -1.272 56.716 58.000 -0.021 0.000 0.979 208 F CB 1.357 40.415 39.000 0.097 0.000 1.137 208 F HN 0.163 nan 8.300 nan 0.000 0.463 209 V N 3.341 123.325 119.914 0.116 0.000 2.470 209 V HA 0.209 4.328 4.120 -0.002 0.000 0.276 209 V C 0.547 176.769 176.094 0.212 0.000 1.040 209 V CA 0.674 63.044 62.300 0.117 0.000 1.008 209 V CB 0.693 32.568 31.823 0.087 0.000 0.990 209 V HN 1.011 nan 8.190 nan 0.000 0.477 210 T N 2.684 117.404 114.554 0.278 0.000 2.975 210 T HA 0.510 4.859 4.350 -0.002 0.000 0.261 210 T C 0.564 175.457 174.700 0.322 0.000 0.984 210 T CA 0.350 62.608 62.100 0.264 0.000 0.911 210 T CB 0.507 69.544 68.868 0.282 0.000 1.127 210 T HN 1.176 nan 8.240 nan 0.000 0.514 211 G N 0.606 109.640 108.800 0.391 0.000 2.677 211 G HA2 0.649 4.608 3.960 -0.002 0.000 0.291 211 G HA3 0.649 4.608 3.960 -0.002 0.000 0.291 211 G C -2.011 173.090 174.900 0.335 0.000 1.435 211 G CA -0.983 44.347 45.100 0.384 0.000 0.826 211 G HN 0.307 nan 8.290 nan 0.000 0.491 212 I N 0.734 121.471 120.570 0.279 0.000 2.436 212 I HA 0.291 4.460 4.170 -0.002 0.000 0.289 212 I C 0.149 176.384 176.117 0.196 0.000 1.010 212 I CA -1.123 60.310 61.300 0.222 0.000 1.098 212 I CB 2.257 40.337 38.000 0.134 0.000 1.266 212 I HN 0.170 nan 8.210 nan 0.000 0.434 213 V N 5.139 125.160 119.914 0.178 0.000 2.475 213 V HA -0.051 4.068 4.120 -0.002 0.000 0.292 213 V C 0.898 176.968 176.094 -0.040 0.000 1.003 213 V CA 0.753 63.017 62.300 -0.060 0.000 1.120 213 V CB 0.664 32.495 31.823 0.013 0.000 0.937 213 V HN 0.987 nan 8.190 nan 0.000 0.476 214 S N 5.200 120.798 115.700 -0.169 0.000 2.877 214 S HA 0.345 4.814 4.470 -0.002 0.000 0.230 214 S C -0.003 174.754 174.600 0.262 0.000 0.999 214 S CA 0.096 58.386 58.200 0.151 0.000 0.866 214 S CB 0.519 63.812 63.200 0.156 0.000 0.819 214 S HN 0.890 nan 8.310 nan 0.000 0.607 215 W N -0.377 120.819 121.300 -0.173 0.000 2.937 215 W HA 0.612 5.276 4.660 0.006 0.000 0.360 215 W C -0.711 175.656 176.519 -0.253 0.000 1.215 215 W CA -0.591 56.614 57.345 -0.234 0.000 1.183 215 W CB 0.337 29.572 29.460 -0.376 0.000 1.458 215 W HN 0.530 nan 8.180 nan 0.000 0.574 216 G N 0.259 109.095 108.800 0.061 0.000 2.547 216 G HA2 0.403 4.362 3.960 -0.002 0.000 0.291 216 G HA3 0.403 4.362 3.960 -0.002 0.000 0.291 216 G C -2.002 172.960 174.900 0.104 0.000 1.471 216 G CA -0.979 44.092 45.100 -0.050 0.000 0.798 216 G HN 0.410 nan 8.290 nan 0.000 0.504 217 E N 0.804 121.072 120.200 0.114 0.000 2.003 217 E HA 0.448 4.797 4.350 -0.002 0.000 0.279 217 E C 0.942 177.577 176.600 0.057 0.000 1.132 217 E CA 0.619 57.092 56.400 0.121 0.000 0.888 217 E CB 0.862 30.682 29.700 0.200 0.000 1.056 217 E HN 1.384 nan 8.360 nan 0.000 0.399 221 A N 2.046 124.864 122.820 -0.004 0.000 2.832 221 A HA -0.236 4.083 4.320 -0.002 0.000 0.280 221 A C 1.118 178.693 177.584 -0.015 0.000 1.464 221 A CA 2.003 54.036 52.037 -0.005 0.000 0.804 221 A CB -1.261 17.745 19.000 0.010 0.000 1.020 221 A HN 0.929 nan 8.150 nan 0.000 0.563 222 R N -0.774 119.710 120.500 -0.027 0.000 0.815 222 R HA 0.371 4.710 4.340 -0.002 0.000 0.063 222 R C 2.062 178.320 176.300 -0.070 0.000 0.638 222 R CA 0.264 56.344 56.100 -0.032 0.000 2.117 222 R CB -0.706 29.582 30.300 -0.020 0.000 0.568 222 R HN 1.370 nan 8.270 nan 0.000 0.775 223 G N 1.591 110.283 108.800 -0.181 0.000 2.340 223 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.302 223 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.302 223 G C -0.067 174.642 174.900 -0.319 0.000 1.027 223 G CA 1.322 46.293 45.100 -0.215 0.000 0.695 223 G HN 0.170 nan 8.290 nan 0.000 0.541 224 K N -0.999 119.181 120.400 -0.367 0.000 2.328 224 K HA 0.655 4.974 4.320 -0.002 0.000 0.246 224 K C -0.855 175.460 176.600 -0.475 0.000 0.955 224 K CA -0.783 55.309 56.287 -0.325 0.000 0.817 224 K CB 1.713 34.145 32.500 -0.113 0.000 1.208 224 K HN 0.122 nan 8.250 nan 0.000 0.432 225 Y N -1.078 119.203 120.300 -0.033 0.000 2.621 225 Y HA 0.497 5.045 4.550 -0.002 0.000 0.334 225 Y C 1.050 176.876 175.900 -0.123 0.000 1.074 225 Y CA -0.935 57.137 58.100 -0.046 0.000 1.149 225 Y CB 1.309 39.752 38.460 -0.029 0.000 1.302 225 Y HN 0.690 nan 8.280 nan 0.000 0.501 226 G N 1.377 110.237 108.800 0.100 0.000 2.415 226 G HA2 0.509 4.468 3.960 -0.002 0.000 0.269 226 G HA3 0.509 4.468 3.960 -0.002 0.000 0.269 226 G C -0.991 173.729 174.900 -0.300 0.000 1.209 226 G CA -0.362 44.659 45.100 -0.132 0.000 0.835 226 G HN 0.318 nan 8.290 nan 0.000 0.534 227 I N 1.605 121.722 120.570 -0.755 0.000 2.378 227 I HA 0.365 4.534 4.170 -0.002 0.000 0.291 227 I C -1.009 174.542 176.117 -0.942 0.000 0.992 227 I CA -1.355 59.414 61.300 -0.885 0.000 1.154 227 I CB 1.029 38.041 38.000 -1.647 0.000 1.315 227 I HN 0.348 nan 8.210 nan 0.000 0.448 228 Y N 2.695 122.555 120.300 -0.734 0.000 2.446 228 Y HA 0.380 4.929 4.550 -0.001 0.000 0.345 228 Y C 0.848 176.472 175.900 -0.460 0.000 0.984 228 Y CA -0.903 56.786 58.100 -0.684 0.000 1.058 228 Y CB 1.668 39.409 38.460 -1.199 0.000 1.220 228 Y HN 0.428 nan 8.280 nan 0.000 0.455 229 T N 2.816 117.367 114.554 -0.004 0.000 2.853 229 T HA 0.030 4.379 4.350 -0.002 0.000 0.298 229 T C 0.062 174.936 174.700 0.290 0.000 0.978 229 T CA -0.365 61.822 62.100 0.145 0.000 1.152 229 T CB 0.029 68.976 68.868 0.132 0.000 0.914 229 T HN 0.407 nan 8.240 nan 0.000 0.539 230 K N 3.944 124.576 120.400 0.385 0.000 2.262 230 K HA 0.202 4.521 4.320 -0.002 0.000 0.288 230 K C 1.029 177.838 176.600 0.348 0.000 1.090 230 K CA -0.352 56.202 56.287 0.446 0.000 0.918 230 K CB -0.029 32.650 32.500 0.299 0.000 1.139 230 K HN 0.373 nan 8.250 nan 0.000 0.462 231 V N 3.130 123.248 119.914 0.340 0.000 2.469 231 V HA -0.281 3.838 4.120 -0.002 0.000 0.251 231 V C 2.178 178.415 176.094 0.240 0.000 1.064 231 V CA 2.393 64.889 62.300 0.327 0.000 1.066 231 V CB -0.795 31.188 31.823 0.267 0.000 0.667 231 V HN 0.991 nan 8.190 nan 0.000 0.461 232 T N -1.095 113.528 114.554 0.115 0.000 2.897 232 T HA -0.132 4.217 4.350 -0.002 0.000 0.271 232 T C 1.727 176.414 174.700 -0.023 0.000 1.084 232 T CA 1.304 63.425 62.100 0.035 0.000 1.123 232 T CB -0.411 68.429 68.868 -0.047 0.000 0.865 232 T HN 0.502 nan 8.240 nan 0.000 0.496 233 A N 0.025 122.773 122.820 -0.121 0.000 2.206 233 A HA 0.425 4.744 4.320 -0.002 0.000 0.211 233 A C 1.143 178.378 177.584 -0.582 0.000 1.158 233 A CA 0.164 51.951 52.037 -0.417 0.000 0.761 233 A CB -0.549 18.045 19.000 -0.677 0.000 0.801 233 A HN 0.558 nan 8.150 nan 0.000 0.473 234 F N -1.502 118.525 119.950 0.128 0.000 2.775 234 F HA 0.332 4.857 4.527 -0.002 0.000 0.313 234 F C 1.178 177.147 175.800 0.282 0.000 1.121 234 F CA -0.477 57.655 58.000 0.220 0.000 1.206 234 F CB -0.050 39.052 39.000 0.170 0.000 1.052 234 F HN 0.022 nan 8.300 nan 0.000 0.524 235 L N -0.052 121.349 121.223 0.297 0.000 2.083 235 L HA -0.201 4.138 4.340 -0.002 0.000 0.209 235 L C 2.278 179.282 176.870 0.222 0.000 1.083 235 L CA 1.583 56.566 54.840 0.238 0.000 0.752 235 L CB -0.345 41.804 42.059 0.149 0.000 0.899 235 L HN 0.132 nan 8.230 nan 0.000 0.433 236 K N -1.162 119.369 120.400 0.219 0.000 2.062 236 K HA -0.219 4.100 4.320 -0.002 0.000 0.205 236 K C 1.912 178.651 176.600 0.231 0.000 1.051 236 K CA 1.609 58.005 56.287 0.181 0.000 0.941 236 K CB -0.311 32.283 32.500 0.155 0.000 0.719 236 K HN 0.258 nan 8.250 nan 0.000 0.440 237 W N 1.994 123.400 121.300 0.177 0.000 2.335 237 W HA -0.185 4.474 4.660 -0.001 0.000 0.311 237 W C 1.590 178.186 176.519 0.129 0.000 1.213 237 W CA 1.497 58.957 57.345 0.191 0.000 1.274 237 W CB -0.152 29.532 29.460 0.373 0.000 1.148 237 W HN -0.067 nan 8.180 nan 0.000 0.498 238 I N 0.155 120.988 120.570 0.439 0.000 2.226 238 I HA -0.301 3.868 4.170 -0.002 0.000 0.245 238 I C 2.015 178.105 176.117 -0.045 0.000 1.100 238 I CA 1.999 63.428 61.300 0.215 0.000 1.374 238 I CB -0.671 37.512 38.000 0.305 0.000 1.057 238 I HN -0.080 nan 8.210 nan 0.000 0.413 239 D N 0.581 120.983 120.400 0.004 0.000 2.117 239 D HA -0.141 4.498 4.640 -0.002 0.000 0.197 239 D C 2.379 178.597 176.300 -0.135 0.000 0.987 239 D CA 1.150 55.115 54.000 -0.059 0.000 0.829 239 D CB 0.077 40.877 40.800 -0.000 0.000 0.961 239 D HN 0.102 nan 8.370 nan 0.000 0.460 240 R N -0.235 120.180 120.500 -0.142 0.000 2.115 240 R HA -0.008 4.331 4.340 -0.002 0.000 0.230 240 R C 2.288 178.410 176.300 -0.296 0.000 1.111 240 R CA 0.969 56.956 56.100 -0.187 0.000 0.976 240 R CB -0.090 30.111 30.300 -0.166 0.000 0.870 240 R HN 0.081 nan 8.270 nan 0.000 0.445 241 S N 0.944 116.375 115.700 -0.448 0.000 2.382 241 S HA -0.074 4.395 4.470 -0.002 0.000 0.228 241 S C 1.721 176.088 174.600 -0.389 0.000 1.027 241 S CA 1.173 59.069 58.200 -0.507 0.000 0.991 241 S CB 0.001 62.760 63.200 -0.734 0.000 0.823 241 S HN 0.279 nan 8.310 nan 0.000 0.469 242 M N 0.489 119.785 119.600 -0.507 0.000 2.618 242 M HA 0.112 4.591 4.480 -0.002 0.000 0.240 242 M C 0.307 176.388 176.300 -0.366 0.000 1.123 242 M CA 0.677 55.443 55.300 -0.889 0.000 1.060 242 M CB 0.000 32.041 32.600 -0.932 0.000 1.535 242 M HN 0.085 nan 8.290 nan 0.000 0.507 243 K N 0.000 120.278 120.400 -0.204 0.000 2.780 243 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 243 K CA 0.000 56.230 56.287 -0.094 0.000 0.838 243 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543