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 3iit_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL 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 0.000 176.134 176.117 0.029 0.000 1.063 16 I CA 0.000 61.312 61.300 0.020 0.000 1.566 16 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 17 V N 5.205 125.144 119.914 0.041 0.000 2.432 17 V HA 0.805 4.922 4.120 -0.005 0.000 0.275 17 V C 1.036 177.155 176.094 0.042 0.000 1.043 17 V CA 0.876 63.208 62.300 0.052 0.000 0.925 17 V CB 0.660 32.520 31.823 0.062 0.000 0.985 17 V HN 1.179 nan 8.190 nan 0.000 0.466 18 G N 3.938 112.760 108.800 0.038 0.000 2.553 18 G HA2 0.305 4.262 3.960 -0.005 0.000 0.242 18 G HA3 0.305 4.262 3.960 -0.005 0.000 0.242 18 G C 0.603 175.514 174.900 0.018 0.000 1.277 18 G CA -0.272 44.844 45.100 0.027 0.000 0.910 18 G HN 2.372 nan 8.290 nan 0.000 0.576 19 G N -1.979 106.830 108.800 0.014 0.000 2.601 19 G HA2 0.289 4.246 3.960 -0.005 0.000 0.252 19 G HA3 0.289 4.246 3.960 -0.005 0.000 0.252 19 G C -0.290 174.608 174.900 -0.004 0.000 1.294 19 G CA 1.569 46.672 45.100 0.005 0.000 0.912 19 G HN 1.873 nan 8.290 nan 0.000 0.574 20 Q N -0.212 119.578 119.800 -0.016 0.000 2.456 20 Q HA 0.610 4.947 4.340 -0.005 0.000 0.283 20 Q C -0.210 175.762 176.000 -0.046 0.000 1.084 20 Q CA -0.749 55.039 55.803 -0.024 0.000 0.801 20 Q CB 1.454 30.180 28.738 -0.020 0.000 1.434 20 Q HN 0.742 nan 8.270 nan 0.000 0.419 21 E N 0.182 120.352 120.200 -0.050 0.000 2.442 21 E HA 0.046 4.393 4.350 -0.005 0.000 0.262 21 E C -0.598 175.948 176.600 -0.091 0.000 1.004 21 E CA 0.021 56.375 56.400 -0.077 0.000 0.928 21 E CB 0.505 30.169 29.700 -0.060 0.000 0.937 21 E HN 0.467 nan 8.360 nan 0.000 0.446 22 c N 4.942 123.463 118.600 -0.132 0.000 2.651 22 c HA 0.073 4.640 4.570 -0.005 0.000 0.410 22 c C 0.683 174.701 174.090 -0.120 0.000 1.372 22 c CA -0.563 55.679 56.329 -0.145 0.000 1.707 22 c CB -0.927 41.461 42.510 -0.204 0.000 2.501 22 c HN 0.475 nan 8.230 nan 0.000 0.598 23 K N 1.796 122.134 120.400 -0.103 0.000 2.127 23 K HA 0.196 4.513 4.320 -0.005 0.000 0.240 23 K C -0.025 176.516 176.600 -0.099 0.000 1.024 23 K CA -0.561 55.676 56.287 -0.082 0.000 0.918 23 K CB 0.355 32.819 32.500 -0.061 0.000 1.108 23 K HN 0.593 nan 8.250 nan 0.000 0.485 24 D N 0.118 120.473 120.400 -0.076 0.000 2.570 24 D HA 0.083 4.720 4.640 -0.005 0.000 0.243 24 D C 1.015 177.253 176.300 -0.104 0.000 1.171 24 D CA 2.005 55.957 54.000 -0.079 0.000 0.879 24 D CB -0.118 40.650 40.800 -0.053 0.000 1.143 24 D HN 0.667 nan 8.370 nan 0.000 0.511 25 G N 3.536 112.252 108.800 -0.140 0.000 2.199 25 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.254 25 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.254 25 G C 1.039 175.772 174.900 -0.277 0.000 0.982 25 G CA 0.447 45.439 45.100 -0.180 0.000 0.632 25 G HN 0.577 nan 8.290 nan 0.000 0.529 26 E N -0.969 119.066 120.200 -0.274 0.000 2.216 26 E HA 0.113 4.460 4.350 -0.005 0.000 0.192 26 E C 0.812 177.084 176.600 -0.546 0.000 0.988 26 E CA 1.063 57.269 56.400 -0.324 0.000 0.834 26 E CB 0.106 29.682 29.700 -0.206 0.000 0.772 26 E HN 0.507 nan 8.360 nan 0.000 0.479 27 c N 1.463 119.695 118.600 -0.612 0.000 3.114 27 c HA 0.223 4.790 4.570 -0.005 0.000 0.215 27 c C -1.604 171.882 174.090 -1.008 0.000 1.759 27 c CA -1.014 54.819 56.329 -0.826 0.000 1.455 27 c CB 0.119 42.380 42.510 -0.415 0.000 2.528 27 c HN 0.290 nan 8.230 nan 0.000 0.511 28 P HA -0.061 nan 4.420 nan 0.000 0.229 28 P C 0.754 177.763 177.300 -0.485 0.000 1.160 28 P CA 1.122 63.797 63.100 -0.708 0.000 0.777 28 P CB -0.017 31.327 31.700 -0.593 0.000 0.814 29 W N -0.431 120.819 121.300 -0.084 0.000 3.256 29 W HA 0.387 5.044 4.660 -0.005 0.000 0.269 29 W C 0.656 177.173 176.519 -0.004 0.000 1.310 29 W CA -0.667 56.648 57.345 -0.050 0.000 1.673 29 W CB -1.484 27.945 29.460 -0.052 0.000 1.115 29 W HN -0.116 nan 8.180 nan 0.000 0.686 30 Q N 2.538 122.337 119.800 -0.002 0.000 2.311 30 Q HA 0.453 4.790 4.340 -0.005 0.000 0.272 30 Q C -0.329 175.736 176.000 0.109 0.000 1.012 30 Q CA 0.300 56.156 55.803 0.088 0.000 0.891 30 Q CB 0.958 29.698 28.738 0.003 0.000 1.201 30 Q HN 0.247 nan 8.270 nan 0.000 0.391 31 A N 3.794 126.691 122.820 0.127 0.000 2.384 31 A HA 0.759 5.077 4.320 -0.005 0.000 0.312 31 A C -1.801 175.833 177.584 0.083 0.000 1.113 31 A CA -0.745 51.351 52.037 0.099 0.000 0.779 31 A CB 1.343 20.394 19.000 0.085 0.000 1.307 31 A HN 0.671 nan 8.150 nan 0.000 0.436 32 L N 1.548 122.786 121.223 0.026 0.000 2.356 32 L HA 0.571 4.908 4.340 -0.005 0.000 0.277 32 L C -1.070 175.716 176.870 -0.140 0.000 0.996 32 L CA -0.321 54.476 54.840 -0.072 0.000 0.822 32 L CB 1.294 43.240 42.059 -0.188 0.000 1.256 32 L HN 0.629 nan 8.230 nan 0.000 0.413 33 L N 6.368 127.405 121.223 -0.311 0.000 2.305 33 L HA 0.524 4.861 4.340 -0.005 0.000 0.281 33 L C -0.122 176.471 176.870 -0.460 0.000 1.085 33 L CA -0.500 54.088 54.840 -0.421 0.000 0.813 33 L CB 0.976 42.492 42.059 -0.906 0.000 1.157 33 L HN 0.629 nan 8.230 nan 0.000 0.436 34 I N -0.064 120.515 120.570 0.015 0.000 2.608 34 I HA 0.526 4.693 4.170 -0.005 0.000 0.295 34 I C -0.430 175.955 176.117 0.447 0.000 1.049 34 I CA -0.926 60.480 61.300 0.177 0.000 1.063 34 I CB 1.932 39.972 38.000 0.067 0.000 1.248 34 I HN 0.549 nan 8.210 nan 0.000 0.424 35 N N 3.262 122.213 118.700 0.418 0.000 2.443 35 N HA 0.195 4.932 4.740 -0.005 0.000 0.294 35 N C 0.393 175.988 175.510 0.141 0.000 1.289 35 N CA -0.269 52.937 53.050 0.260 0.000 0.966 35 N CB 0.214 38.749 38.487 0.080 0.000 1.122 35 N HN 0.684 nan 8.380 nan 0.000 0.569 36 E N -1.485 118.760 120.200 0.075 0.000 2.150 36 E HA -0.073 4.274 4.350 -0.005 0.000 0.193 36 E C 1.369 177.990 176.600 0.035 0.000 0.985 36 E CA 1.989 58.416 56.400 0.046 0.000 0.814 36 E CB -0.498 29.215 29.700 0.022 0.000 0.752 36 E HN 0.823 nan 8.360 nan 0.000 0.466 37 E N 1.177 121.399 120.200 0.036 0.000 2.463 37 E HA 0.060 4.407 4.350 -0.005 0.000 0.191 37 E C 0.688 177.306 176.600 0.030 0.000 1.083 37 E CA 0.574 56.990 56.400 0.027 0.000 0.872 37 E CB -1.053 28.661 29.700 0.022 0.000 0.966 37 E HN 0.316 nan 8.360 nan 0.000 0.491 38 N N -1.527 117.199 118.700 0.043 0.000 2.714 38 N HA -0.171 4.566 4.740 -0.005 0.000 0.250 38 N C -0.102 175.421 175.510 0.021 0.000 1.117 38 N CA 1.560 54.629 53.050 0.032 0.000 0.719 38 N CB -1.781 36.711 38.487 0.007 0.000 1.081 38 N HN 0.965 nan 8.380 nan 0.000 0.557 39 E N -0.335 119.897 120.200 0.054 0.000 2.179 39 E HA 0.668 5.016 4.350 -0.005 0.000 0.275 39 E C 0.782 177.430 176.600 0.080 0.000 0.945 39 E CA -0.397 56.029 56.400 0.043 0.000 0.792 39 E CB 0.826 30.561 29.700 0.057 0.000 1.125 39 E HN 0.626 nan 8.360 nan 0.000 0.397 40 G N 0.131 108.919 108.800 -0.021 0.000 2.406 40 G HA2 0.422 4.379 3.960 -0.005 0.000 0.251 40 G HA3 0.422 4.379 3.960 -0.005 0.000 0.251 40 G C 0.288 175.213 174.900 0.041 0.000 1.271 40 G CA 0.327 45.379 45.100 -0.080 0.000 0.859 40 G HN 1.089 nan 8.290 nan 0.000 0.540 41 F N -0.860 119.065 119.950 -0.041 0.000 2.767 41 F HA 0.594 5.119 4.527 -0.004 0.000 0.323 41 F C 0.281 176.059 175.800 -0.037 0.000 1.091 41 F CA -1.330 56.651 58.000 -0.032 0.000 1.192 41 F CB 0.124 39.097 39.000 -0.045 0.000 1.056 41 F HN 0.500 nan 8.300 nan 0.000 0.571 42 c N 0.400 118.654 118.600 -0.577 0.000 3.312 42 c HA 0.746 5.313 4.570 -0.005 0.000 0.332 42 c C 0.568 174.477 174.090 -0.301 0.000 1.340 42 c CA -0.572 55.529 56.329 -0.380 0.000 1.265 42 c CB 1.179 43.400 42.510 -0.481 0.000 1.563 42 c HN 0.690 nan 8.230 nan 0.000 0.471 43 G N 0.007 108.728 108.800 -0.131 0.000 2.613 43 G HA2 0.826 4.783 3.960 -0.005 0.000 0.303 43 G HA3 0.826 4.783 3.960 -0.005 0.000 0.303 43 G C -0.317 174.557 174.900 -0.043 0.000 1.312 43 G CA 0.178 45.258 45.100 -0.033 0.000 1.036 43 G HN 1.397 nan 8.290 nan 0.000 0.513 44 G N -2.101 106.719 108.800 0.033 0.000 2.649 44 G HA2 0.554 4.511 3.960 -0.005 0.000 0.290 44 G HA3 0.554 4.511 3.960 -0.005 0.000 0.290 44 G C -1.344 173.632 174.900 0.126 0.000 1.426 44 G CA -0.386 44.753 45.100 0.064 0.000 0.794 44 G HN 0.660 nan 8.290 nan 0.000 0.483 45 T N 1.062 115.706 114.554 0.150 0.000 2.824 45 T HA 0.464 4.811 4.350 -0.005 0.000 0.282 45 T C 0.300 175.112 174.700 0.187 0.000 0.993 45 T CA -0.224 61.992 62.100 0.193 0.000 0.967 45 T CB 1.227 70.202 68.868 0.178 0.000 0.960 45 T HN 0.421 nan 8.240 nan 0.000 0.441 46 I N 4.014 124.710 120.570 0.210 0.000 2.517 46 I HA 0.076 4.243 4.170 -0.005 0.000 0.285 46 I C 1.066 177.291 176.117 0.179 0.000 1.106 46 I CA 0.080 61.495 61.300 0.191 0.000 1.402 46 I CB 0.536 38.647 38.000 0.185 0.000 1.399 46 I HN 0.596 nan 8.210 nan 0.000 0.535 47 L N 5.093 126.434 121.223 0.196 0.000 2.470 47 L HA 0.151 4.488 4.340 -0.005 0.000 0.219 47 L C 0.819 177.810 176.870 0.201 0.000 1.071 47 L CA 0.301 55.246 54.840 0.175 0.000 0.850 47 L CB -0.026 42.145 42.059 0.187 0.000 1.040 47 L HN 0.839 nan 8.230 nan 0.000 0.475 48 S N -1.937 113.937 115.700 0.290 0.000 2.669 48 S HA 0.056 4.523 4.470 -0.005 0.000 0.266 48 S C 0.334 175.170 174.600 0.394 0.000 1.149 48 S CA -0.294 58.136 58.200 0.384 0.000 0.842 48 S CB 0.928 64.342 63.200 0.356 0.000 1.160 48 S HN 0.251 nan 8.310 nan 0.000 0.487 49 E N 0.102 120.461 120.200 0.265 0.000 2.265 49 E HA -0.056 4.291 4.350 -0.005 0.000 0.196 49 E C 0.608 176.960 176.600 -0.413 0.000 0.996 49 E CA 1.194 57.449 56.400 -0.243 0.000 0.832 49 E CB -0.462 28.884 29.700 -0.591 0.000 0.756 49 E HN 0.567 nan 8.360 nan 0.000 0.491 50 F N -0.595 119.332 119.950 -0.039 0.000 2.720 50 F HA 0.296 4.820 4.527 -0.005 0.000 0.301 50 F C -0.039 175.495 175.800 -0.442 0.000 1.103 50 F CA -0.129 57.706 58.000 -0.275 0.000 1.291 50 F CB 0.585 39.340 39.000 -0.409 0.000 1.086 50 F HN -0.134 nan 8.300 nan 0.000 0.592 51 Y N 0.424 120.832 120.300 0.180 0.000 2.425 51 Y HA 0.536 5.083 4.550 -0.005 0.000 0.344 51 Y C -0.245 175.726 175.900 0.118 0.000 0.969 51 Y CA -1.359 56.826 58.100 0.142 0.000 1.052 51 Y CB 1.600 40.139 38.460 0.131 0.000 1.215 51 Y HN -0.360 nan 8.280 nan 0.000 0.451 52 I N 4.451 125.179 120.570 0.263 0.000 2.404 52 I HA 0.267 4.434 4.170 -0.005 0.000 0.293 52 I C -0.747 175.498 176.117 0.213 0.000 0.992 52 I CA -0.899 60.522 61.300 0.201 0.000 1.149 52 I CB 1.634 39.723 38.000 0.149 0.000 1.315 52 I HN 0.445 nan 8.210 nan 0.000 0.446 53 L N 5.951 127.287 121.223 0.188 0.000 2.292 53 L HA 0.606 4.943 4.340 -0.005 0.000 0.284 53 L C 0.109 177.056 176.870 0.127 0.000 1.065 53 L CA 0.813 55.759 54.840 0.177 0.000 0.806 53 L CB 1.364 43.532 42.059 0.182 0.000 1.175 53 L HN 0.803 nan 8.230 nan 0.000 0.431 54 T N 3.102 117.713 114.554 0.095 0.000 2.654 54 T HA 0.810 5.157 4.350 -0.005 0.000 0.289 54 T C -1.319 173.360 174.700 -0.035 0.000 1.062 54 T CA -0.115 61.995 62.100 0.016 0.000 1.041 54 T CB 1.202 70.046 68.868 -0.039 0.000 1.417 54 T HN 0.821 nan 8.240 nan 0.000 0.510 55 A N 0.644 123.387 122.820 -0.129 0.000 2.301 55 A HA 0.723 5.040 4.320 -0.005 0.000 0.298 55 A C 1.450 178.833 177.584 -0.335 0.000 1.185 55 A CA 0.212 52.130 52.037 -0.198 0.000 0.830 55 A CB 0.375 19.239 19.000 -0.227 0.000 1.112 55 A HN 1.168 nan 8.150 nan 0.000 0.508 56 A N 1.659 124.244 122.820 -0.393 0.000 1.917 56 A HA -0.221 4.096 4.320 -0.005 0.000 0.219 56 A C 1.869 179.014 177.584 -0.733 0.000 1.182 56 A CA 2.021 53.708 52.037 -0.583 0.000 0.633 56 A CB -1.101 17.402 19.000 -0.828 0.000 0.819 56 A HN 1.136 nan 8.150 nan 0.000 0.448 57 H N -1.522 117.034 119.070 -0.857 0.000 2.489 57 H HA -0.110 4.443 4.556 -0.005 0.000 0.293 57 H C 1.915 177.176 175.328 -0.112 0.000 1.066 57 H CA 1.503 57.246 56.048 -0.509 0.000 1.305 57 H CB -0.875 28.502 29.762 -0.641 0.000 1.386 57 H HN 0.428 nan 8.280 nan 0.000 0.551 58 c N 1.200 119.405 118.600 -0.658 0.000 2.432 58 c HA -0.011 4.556 4.570 -0.005 0.000 0.280 58 c C 3.059 177.051 174.090 -0.162 0.000 1.353 58 c CA 0.343 56.454 56.329 -0.363 0.000 1.766 58 c CB -1.028 41.259 42.510 -0.370 0.000 1.924 58 c HN 0.514 nan 8.230 nan 0.000 0.509 59 L N -1.162 119.918 121.223 -0.237 0.000 2.265 59 L HA -0.125 4.212 4.340 -0.005 0.000 0.215 59 L C 0.906 177.618 176.870 -0.264 0.000 1.117 59 L CA 1.138 55.828 54.840 -0.250 0.000 0.782 59 L CB -0.608 41.287 42.059 -0.275 0.000 0.914 59 L HN 0.385 nan 8.230 nan 0.000 0.441 60 Y N 1.255 121.515 120.300 -0.067 0.000 3.103 60 Y HA 0.294 4.844 4.550 -0.000 0.000 0.389 60 Y C 1.319 177.179 175.900 -0.066 0.000 1.082 60 Y CA -0.794 57.293 58.100 -0.021 0.000 1.987 60 Y CB -1.126 37.356 38.460 0.037 0.000 2.096 60 Y HN 0.057 nan 8.280 nan 0.000 0.423 61 A N 0.794 123.336 122.820 -0.462 0.000 2.622 61 A HA 0.083 4.401 4.320 -0.005 0.000 0.235 61 A C 1.684 179.208 177.584 -0.101 0.000 1.013 61 A CA 0.924 52.704 52.037 -0.429 0.000 0.765 61 A CB 0.049 18.525 19.000 -0.873 0.000 0.921 61 A HN 0.726 nan 8.150 nan 0.000 0.506 62 K N 3.123 123.496 120.400 -0.046 0.000 2.031 62 K HA -0.004 4.313 4.320 -0.005 0.000 0.205 62 K C 1.097 177.735 176.600 0.062 0.000 1.049 62 K CA 1.806 58.100 56.287 0.011 0.000 0.939 62 K CB -0.075 32.423 32.500 -0.004 0.000 0.717 62 K HN 0.852 nan 8.250 nan 0.000 0.438 63 R N -1.011 119.529 120.500 0.066 0.000 2.686 63 R HA 0.664 5.001 4.340 -0.005 0.000 0.286 63 R C -1.249 175.155 176.300 0.173 0.000 0.969 63 R CA -0.789 55.341 56.100 0.051 0.000 0.898 63 R CB 1.647 31.940 30.300 -0.012 0.000 1.183 63 R HN 0.490 nan 8.270 nan 0.000 0.456 64 F N -1.002 118.983 119.950 0.058 0.000 2.686 64 F HA 0.652 5.176 4.527 -0.006 0.000 0.311 64 F C -1.304 174.556 175.800 0.101 0.000 1.128 64 F CA -1.146 56.937 58.000 0.139 0.000 0.946 64 F CB 1.484 40.682 39.000 0.329 0.000 1.336 64 F HN 0.210 nan 8.300 nan 0.000 0.457 65 K N 0.747 121.305 120.400 0.264 0.000 2.349 65 K HA 0.838 5.155 4.320 -0.005 0.000 0.243 65 K C -1.831 174.911 176.600 0.236 0.000 1.058 65 K CA -1.336 55.028 56.287 0.127 0.000 0.871 65 K CB 2.753 35.292 32.500 0.066 0.000 1.337 65 K HN 0.501 nan 8.250 nan 0.000 0.469 66 V N 1.498 121.508 119.914 0.160 0.000 2.487 66 V HA 0.410 4.527 4.120 -0.005 0.000 0.298 66 V C -0.615 175.549 176.094 0.116 0.000 1.028 66 V CA -0.791 61.595 62.300 0.142 0.000 0.860 66 V CB 1.455 33.364 31.823 0.143 0.000 0.991 66 V HN 0.587 nan 8.190 nan 0.000 0.427 67 R N 3.355 123.891 120.500 0.060 0.000 2.407 67 R HA 0.810 5.147 4.340 -0.005 0.000 0.303 67 R C -0.802 175.534 176.300 0.061 0.000 0.981 67 R CA -0.386 55.744 56.100 0.049 0.000 0.905 67 R CB 1.790 32.076 30.300 -0.023 0.000 1.099 67 R HN 0.696 nan 8.270 nan 0.000 0.459 68 V N 0.852 120.820 119.914 0.089 0.000 3.001 68 V HA 0.831 4.948 4.120 -0.005 0.000 0.314 68 V C 0.584 176.720 176.094 0.069 0.000 1.099 68 V CA 0.030 62.380 62.300 0.083 0.000 0.989 68 V CB 1.526 33.402 31.823 0.087 0.000 1.040 68 V HN 0.943 nan 8.190 nan 0.000 0.434 69 G N 1.165 109.998 108.800 0.056 0.000 2.176 69 G HA2 -0.213 3.745 3.960 -0.005 0.000 0.253 69 G HA3 -0.213 3.745 3.960 -0.005 0.000 0.253 69 G C -0.095 174.834 174.900 0.047 0.000 0.979 69 G CA 0.467 45.589 45.100 0.036 0.000 0.641 69 G HN 1.152 nan 8.290 nan 0.000 0.530 70 D N -0.509 119.943 120.400 0.088 0.000 2.210 70 D HA 0.647 5.284 4.640 -0.005 0.000 0.249 70 D C 1.405 177.867 176.300 0.269 0.000 1.078 70 D CA -0.586 53.487 54.000 0.123 0.000 0.875 70 D CB 0.644 41.467 40.800 0.038 0.000 1.175 70 D HN 0.244 nan 8.370 nan 0.000 0.440 71 R N 1.839 122.464 120.500 0.207 0.000 2.435 71 R HA 0.144 4.481 4.340 -0.005 0.000 0.221 71 R C -0.096 176.339 176.300 0.226 0.000 0.885 71 R CA -0.219 55.986 56.100 0.175 0.000 1.018 71 R CB 0.516 30.832 30.300 0.028 0.000 1.259 71 R HN 0.254 nan 8.270 nan 0.000 0.597 72 N N 0.711 119.528 118.700 0.196 0.000 2.549 72 N HA 0.007 4.744 4.740 -0.005 0.000 0.281 72 N C 0.199 175.773 175.510 0.106 0.000 1.084 72 N CA -0.055 53.089 53.050 0.156 0.000 0.862 72 N CB 1.734 40.267 38.487 0.076 0.000 1.333 72 N HN -0.009 nan 8.380 nan 0.000 0.523 73 T N -0.426 114.187 114.554 0.099 0.000 3.163 73 T HA 0.044 4.391 4.350 -0.005 0.000 0.260 73 T C 0.734 175.432 174.700 -0.005 0.000 1.156 73 T CA 0.912 62.999 62.100 -0.023 0.000 1.072 73 T CB -0.029 68.775 68.868 -0.107 0.000 0.937 73 T HN 0.525 nan 8.240 nan 0.000 0.528 74 E N 1.084 121.298 120.200 0.023 0.000 2.474 74 E HA 0.119 4.466 4.350 -0.005 0.000 0.195 74 E C 0.475 177.082 176.600 0.012 0.000 1.039 74 E CA -0.129 56.281 56.400 0.016 0.000 0.881 74 E CB 0.241 29.956 29.700 0.024 0.000 0.970 74 E HN 0.810 nan 8.360 nan 0.000 0.486 75 Q N -1.405 118.402 119.800 0.012 0.000 2.472 75 Q HA 0.291 4.628 4.340 -0.005 0.000 0.281 75 Q C -1.137 174.866 176.000 0.006 0.000 0.997 75 Q CA -0.707 55.101 55.803 0.008 0.000 0.828 75 Q CB 1.258 30.002 28.738 0.011 0.000 1.443 75 Q HN -0.229 nan 8.270 nan 0.000 0.390 76 E N 0.472 120.673 120.200 0.001 0.000 2.001 76 E HA 0.308 4.655 4.350 -0.005 0.000 0.279 76 E C 0.309 176.910 176.600 0.001 0.000 1.045 76 E CA 0.785 57.185 56.400 -0.001 0.000 0.833 76 E CB 0.654 30.351 29.700 -0.005 0.000 1.077 76 E HN 0.691 nan 8.360 nan 0.000 0.397 77 E N 1.640 121.843 120.200 0.004 0.000 2.476 77 E HA 0.273 4.620 4.350 -0.005 0.000 0.191 77 E C 1.579 178.179 176.600 0.001 0.000 1.064 77 E CA 0.738 57.140 56.400 0.003 0.000 0.866 77 E CB -0.528 29.175 29.700 0.006 0.000 0.952 77 E HN 0.987 nan 8.360 nan 0.000 0.492 78 G N -1.055 107.745 108.800 -0.000 0.000 2.299 78 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.237 78 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.237 78 G C 1.590 176.490 174.900 -0.000 0.000 1.027 78 G CA 0.471 45.570 45.100 -0.002 0.000 0.619 78 G HN 1.411 nan 8.290 nan 0.000 0.513 79 G N 0.301 109.103 108.800 0.004 0.000 3.042 79 G HA2 0.448 4.405 3.960 -0.005 0.000 0.212 79 G HA3 0.448 4.405 3.960 -0.005 0.000 0.212 79 G C 0.407 175.317 174.900 0.017 0.000 1.166 79 G CA 0.730 45.835 45.100 0.009 0.000 0.767 79 G HN 0.556 nan 8.290 nan 0.000 0.546 80 E N 0.444 120.652 120.200 0.013 0.000 2.373 80 E HA 0.553 4.900 4.350 -0.005 0.000 0.267 80 E C 0.099 176.708 176.600 0.015 0.000 1.032 80 E CA 0.274 56.684 56.400 0.017 0.000 0.889 80 E CB 1.404 31.106 29.700 0.003 0.000 0.984 80 E HN 0.227 nan 8.360 nan 0.000 0.425 81 A N 2.258 125.102 122.820 0.039 0.000 2.486 81 A HA 0.571 4.889 4.320 -0.005 0.000 0.300 81 A C -1.161 176.452 177.584 0.048 0.000 1.048 81 A CA -0.764 51.285 52.037 0.019 0.000 0.696 81 A CB 1.346 20.373 19.000 0.046 0.000 1.278 81 A HN 0.361 nan 8.150 nan 0.000 0.405 82 V N 3.546 123.425 119.914 -0.058 0.000 2.472 82 V HA 0.447 4.564 4.120 -0.005 0.000 0.290 82 V C -0.328 175.663 176.094 -0.171 0.000 1.037 82 V CA -0.403 61.881 62.300 -0.027 0.000 0.908 82 V CB 1.343 33.142 31.823 -0.040 0.000 0.985 82 V HN 0.897 nan 8.190 nan 0.000 0.454 83 H N 2.739 121.800 119.070 -0.014 0.000 2.572 83 H HA 0.450 5.003 4.556 -0.005 0.000 0.359 83 H C -0.621 174.692 175.328 -0.026 0.000 1.134 83 H CA -0.674 55.359 56.048 -0.025 0.000 1.187 83 H CB 2.313 32.058 29.762 -0.028 0.000 1.597 83 H HN 0.667 nan 8.280 nan 0.000 0.524 84 E N 1.594 121.820 120.200 0.042 0.000 2.349 84 E HA 0.209 4.556 4.350 -0.005 0.000 0.265 84 E C -0.326 176.269 176.600 -0.007 0.000 1.064 84 E CA -0.672 55.722 56.400 -0.010 0.000 0.886 84 E CB 1.868 31.544 29.700 -0.039 0.000 1.036 84 E HN 0.155 nan 8.360 nan 0.000 0.413 85 V N 2.552 122.410 119.914 -0.093 0.000 2.432 85 V HA -0.006 4.112 4.120 -0.005 0.000 0.275 85 V C 1.192 177.230 176.094 -0.094 0.000 1.043 85 V CA 0.226 62.464 62.300 -0.104 0.000 0.925 85 V CB 1.167 32.844 31.823 -0.242 0.000 0.985 85 V HN 0.822 nan 8.190 nan 0.000 0.466 86 E N 4.207 124.375 120.200 -0.054 0.000 2.099 86 E HA 0.093 4.440 4.350 -0.005 0.000 0.191 86 E C -0.088 176.482 176.600 -0.050 0.000 0.962 86 E CA 0.573 56.942 56.400 -0.052 0.000 0.826 86 E CB 0.734 30.407 29.700 -0.045 0.000 0.788 86 E HN 0.527 nan 8.360 nan 0.000 0.461 87 V N 1.788 121.682 119.914 -0.034 0.000 2.638 87 V HA 0.327 4.444 4.120 -0.005 0.000 0.306 87 V C -0.673 175.438 176.094 0.028 0.000 1.052 87 V CA -1.001 61.294 62.300 -0.007 0.000 0.885 87 V CB 1.882 33.708 31.823 0.005 0.000 0.999 87 V HN -0.033 nan 8.190 nan 0.000 0.424 88 V N 5.788 125.725 119.914 0.038 0.000 2.370 88 V HA 0.506 4.623 4.120 -0.005 0.000 0.279 88 V C -0.221 175.928 176.094 0.093 0.000 1.029 88 V CA -0.271 62.081 62.300 0.087 0.000 0.870 88 V CB 1.447 33.324 31.823 0.091 0.000 0.984 88 V HN 0.715 nan 8.190 nan 0.000 0.451 89 I N 5.300 125.948 120.570 0.130 0.000 2.405 89 I HA 0.432 4.599 4.170 -0.005 0.000 0.280 89 I C 0.020 176.302 176.117 0.275 0.000 1.027 89 I CA -0.247 61.138 61.300 0.142 0.000 1.161 89 I CB 1.043 39.070 38.000 0.045 0.000 1.300 89 I HN 0.520 nan 8.210 nan 0.000 0.463 90 K N 5.045 125.592 120.400 0.245 0.000 2.159 90 K HA 0.302 4.619 4.320 -0.005 0.000 0.266 90 K C -0.138 176.652 176.600 0.317 0.000 0.975 90 K CA -0.694 55.733 56.287 0.235 0.000 0.865 90 K CB 0.993 33.559 32.500 0.111 0.000 1.087 90 K HN 0.469 nan 8.250 nan 0.000 0.446 91 H N 2.105 121.239 119.070 0.106 0.000 3.004 91 H HA -0.067 4.486 4.556 -0.006 0.000 0.316 91 H C 0.788 176.149 175.328 0.056 0.000 1.014 91 H CA 1.103 57.116 56.048 -0.060 0.000 1.454 91 H CB 0.677 30.131 29.762 -0.513 0.000 1.472 91 H HN 0.786 nan 8.280 nan 0.000 0.571 92 N N 3.901 122.675 118.700 0.124 0.000 2.520 92 N HA -0.050 4.687 4.740 -0.005 0.000 0.185 92 N C 1.180 176.748 175.510 0.097 0.000 1.068 92 N CA 0.648 53.771 53.050 0.122 0.000 0.911 92 N CB -0.054 38.467 38.487 0.056 0.000 0.961 92 N HN 0.639 nan 8.380 nan 0.000 0.446 93 R N -1.458 119.109 120.500 0.113 0.000 2.393 93 R HA 0.269 4.606 4.340 -0.005 0.000 0.244 93 R C -0.241 175.980 176.300 -0.131 0.000 0.920 93 R CA -0.614 55.303 56.100 -0.305 0.000 1.076 93 R CB -0.247 29.320 30.300 -1.223 0.000 1.119 93 R HN 0.443 nan 8.270 nan 0.000 0.524 94 F N 2.075 122.030 119.950 0.008 0.000 2.608 94 F HA -0.039 4.487 4.527 -0.002 0.000 0.380 94 F C -0.226 175.617 175.800 0.071 0.000 1.083 94 F CA 0.652 58.705 58.000 0.088 0.000 1.266 94 F CB 0.691 39.745 39.000 0.090 0.000 1.076 94 F HN -0.223 nan 8.300 nan 0.000 0.574 95 T N 6.056 120.033 114.554 -0.961 0.000 2.864 95 T HA 0.150 4.497 4.350 -0.005 0.000 0.299 95 T C 0.828 174.905 174.700 -1.039 0.000 1.011 95 T CA -0.789 60.862 62.100 -0.748 0.000 0.975 95 T CB 1.497 70.200 68.868 -0.275 0.000 0.962 95 T HN 0.540 nan 8.240 nan 0.000 0.448 96 K N 1.549 121.431 120.400 -0.864 0.000 2.209 96 K HA -0.051 4.266 4.320 -0.005 0.000 0.204 96 K C 2.639 179.148 176.600 -0.153 0.000 1.048 96 K CA 1.457 57.484 56.287 -0.433 0.000 0.940 96 K CB -0.511 31.835 32.500 -0.257 0.000 0.729 96 K HN 0.871 nan 8.250 nan 0.000 0.451 97 E N 0.479 120.553 120.200 -0.210 0.000 2.299 97 E HA -0.081 4.266 4.350 -0.005 0.000 0.193 97 E C 1.814 178.279 176.600 -0.226 0.000 0.998 97 E CA 1.411 57.703 56.400 -0.179 0.000 0.851 97 E CB -0.502 29.120 29.700 -0.131 0.000 0.795 97 E HN 0.745 nan 8.360 nan 0.000 0.492 98 T N -5.911 108.526 114.554 -0.195 0.000 3.004 98 T HA 0.155 4.502 4.350 -0.005 0.000 0.266 98 T C 0.897 175.499 174.700 -0.164 0.000 0.986 98 T CA 0.428 62.397 62.100 -0.218 0.000 0.902 98 T CB -0.545 68.275 68.868 -0.080 0.000 1.118 98 T HN 0.540 nan 8.240 nan 0.000 0.522 99 Y N 1.242 121.345 120.300 -0.328 0.000 4.324 99 Y HA -0.225 4.320 4.550 -0.009 0.000 0.224 99 Y C 0.377 176.345 175.900 0.112 0.000 1.113 99 Y CA -0.054 57.998 58.100 -0.080 0.000 1.887 99 Y CB -1.677 36.707 38.460 -0.126 0.000 1.602 99 Y HN 0.366 nan 8.280 nan 0.000 0.654 100 D N -0.026 120.468 120.400 0.156 0.000 2.399 100 D HA 0.087 4.725 4.640 -0.005 0.000 0.241 100 D C 0.350 176.848 176.300 0.330 0.000 1.133 100 D CA 0.523 54.631 54.000 0.180 0.000 0.890 100 D CB 0.134 41.037 40.800 0.173 0.000 1.201 100 D HN 0.139 nan 8.370 nan 0.000 0.432 101 F N 0.204 120.224 119.950 0.117 0.000 3.074 101 F HA -0.240 4.283 4.527 -0.006 0.000 0.287 101 F C 0.500 176.269 175.800 -0.050 0.000 0.932 101 F CA 0.313 58.257 58.000 -0.093 0.000 0.995 101 F CB -1.287 37.547 39.000 -0.278 0.000 0.966 101 F HN 0.311 nan 8.300 nan 0.000 0.721 102 D N 2.216 122.708 120.400 0.153 0.000 2.551 102 D HA 0.455 5.092 4.640 -0.005 0.000 0.223 102 D C -0.039 176.179 176.300 -0.136 0.000 1.144 102 D CA 0.410 54.475 54.000 0.108 0.000 1.025 102 D CB 0.027 40.978 40.800 0.252 0.000 1.085 102 D HN 0.452 nan 8.370 nan 0.000 0.506 103 I N 0.909 121.317 120.570 -0.269 0.000 2.775 103 I HA 0.630 4.797 4.170 -0.005 0.000 0.295 103 I C -1.935 174.090 176.117 -0.153 0.000 1.287 103 I CA -0.567 60.557 61.300 -0.293 0.000 1.029 103 I CB 1.698 39.316 38.000 -0.637 0.000 1.282 103 I HN 0.245 nan 8.210 nan 0.000 0.426 104 A N 6.095 128.940 122.820 0.041 0.000 2.549 104 A HA 0.811 5.128 4.320 -0.005 0.000 0.297 104 A C -1.992 175.764 177.584 0.286 0.000 1.061 104 A CA -0.481 51.682 52.037 0.211 0.000 0.690 104 A CB 1.980 21.019 19.000 0.066 0.000 1.287 104 A HN 0.419 nan 8.150 nan 0.000 0.402 105 V N 1.885 122.001 119.914 0.336 0.000 2.715 105 V HA 0.604 4.721 4.120 -0.005 0.000 0.310 105 V C -0.643 175.595 176.094 0.241 0.000 1.054 105 V CA -0.468 61.989 62.300 0.260 0.000 0.928 105 V CB 1.726 33.656 31.823 0.179 0.000 1.007 105 V HN 0.747 nan 8.190 nan 0.000 0.437 106 L N 4.217 125.595 121.223 0.258 0.000 2.356 106 L HA 0.639 4.976 4.340 -0.005 0.000 0.277 106 L C -0.142 176.816 176.870 0.147 0.000 0.996 106 L CA -0.535 54.422 54.840 0.196 0.000 0.822 106 L CB 1.849 44.024 42.059 0.194 0.000 1.256 106 L HN 0.543 nan 8.230 nan 0.000 0.413 107 R N 3.508 124.028 120.500 0.033 0.000 2.265 107 R HA 0.585 4.922 4.340 -0.005 0.000 0.319 107 R C -0.899 175.335 176.300 -0.110 0.000 1.006 107 R CA -0.553 55.405 56.100 -0.237 0.000 0.880 107 R CB 0.844 30.996 30.300 -0.247 0.000 1.077 107 R HN 0.594 nan 8.270 nan 0.000 0.454 108 L N 4.710 125.891 121.223 -0.071 0.000 2.418 108 L HA 0.223 4.560 4.340 -0.005 0.000 0.265 108 L C 1.357 178.303 176.870 0.128 0.000 1.143 108 L CA -0.329 54.534 54.840 0.038 0.000 0.809 108 L CB 1.126 43.193 42.059 0.012 0.000 1.124 108 L HN 0.675 nan 8.230 nan 0.000 0.456 109 K N 0.063 120.522 120.400 0.098 0.000 2.148 109 K HA -0.046 4.271 4.320 -0.005 0.000 0.204 109 K C 0.510 177.222 176.600 0.188 0.000 1.050 109 K CA 1.162 57.508 56.287 0.097 0.000 0.942 109 K CB -0.026 32.496 32.500 0.037 0.000 0.724 109 K HN 0.813 nan 8.250 nan 0.000 0.446 110 T N -0.626 114.046 114.554 0.196 0.000 2.893 110 T HA 0.374 4.721 4.350 -0.005 0.000 0.291 110 T C -2.977 171.694 174.700 -0.048 0.000 1.028 110 T CA -2.465 59.721 62.100 0.144 0.000 0.995 110 T CB 2.504 71.412 68.868 0.068 0.000 1.051 110 T HN -0.217 nan 8.240 nan 0.000 0.470 111 P HA 0.406 nan 4.420 nan 0.000 0.279 111 P C -0.283 176.732 177.300 -0.474 0.000 1.239 111 P CA -0.627 61.901 63.100 -0.953 0.000 0.789 111 P CB 0.788 31.823 31.700 -1.109 0.000 0.933 112 I N 1.632 121.829 120.570 -0.621 0.000 2.634 112 I HA 0.041 4.208 4.170 -0.005 0.000 0.284 112 I C 1.006 176.838 176.117 -0.475 0.000 1.124 112 I CA 0.551 61.562 61.300 -0.482 0.000 1.417 112 I CB 0.221 37.998 38.000 -0.371 0.000 1.396 112 I HN 0.216 nan 8.210 nan 0.000 0.571 113 T N 6.955 121.381 114.554 -0.213 0.000 2.727 113 T HA 0.324 4.671 4.350 -0.005 0.000 0.298 113 T C -0.183 174.488 174.700 -0.048 0.000 0.942 113 T CA -0.317 61.662 62.100 -0.203 0.000 0.997 113 T CB -0.205 68.628 68.868 -0.059 0.000 0.917 113 T HN 0.070 nan 8.240 nan 0.000 0.487 114 F N 4.566 124.500 119.950 -0.026 0.000 2.429 114 F HA 0.603 5.126 4.527 -0.005 0.000 0.348 114 F C 1.222 177.015 175.800 -0.013 0.000 1.109 114 F CA -1.058 56.932 58.000 -0.017 0.000 1.232 114 F CB 0.421 39.417 39.000 -0.006 0.000 1.157 114 F HN 0.596 nan 8.300 nan 0.000 0.564 115 R N 0.797 121.410 120.500 0.188 0.000 2.855 115 R HA 0.490 4.828 4.340 -0.005 0.000 0.274 115 R C -1.350 174.973 176.300 0.038 0.000 0.997 115 R CA -1.250 54.902 56.100 0.087 0.000 0.856 115 R CB 0.566 30.903 30.300 0.061 0.000 1.378 115 R HN 0.357 nan 8.270 nan 0.000 0.462 116 M N 2.572 122.178 119.600 0.010 0.000 2.261 116 M HA 0.119 4.596 4.480 -0.005 0.000 0.350 116 M C -0.129 176.149 176.300 -0.038 0.000 1.343 116 M CA 1.126 56.412 55.300 -0.024 0.000 1.003 116 M CB -0.402 32.186 32.600 -0.021 0.000 1.848 116 M HN 0.729 nan 8.290 nan 0.000 0.456 117 N N 1.501 120.148 118.700 -0.089 0.000 2.863 117 N HA -0.152 4.586 4.740 -0.005 0.000 0.245 117 N C -1.284 174.165 175.510 -0.101 0.000 1.001 117 N CA 1.106 54.083 53.050 -0.121 0.000 0.901 117 N CB -1.387 37.052 38.487 -0.080 0.000 1.124 117 N HN 0.477 nan 8.380 nan 0.000 0.582 118 V N -0.227 119.656 119.914 -0.053 0.000 2.509 118 V HA 0.847 4.964 4.120 -0.005 0.000 0.289 118 V C -0.104 175.990 176.094 -0.000 0.000 1.026 118 V CA -0.268 62.045 62.300 0.020 0.000 0.872 118 V CB 1.693 33.591 31.823 0.125 0.000 1.017 118 V HN 0.384 nan 8.190 nan 0.000 0.436 119 A N 6.644 129.385 122.820 -0.133 0.000 2.608 119 A HA 1.013 5.330 4.320 -0.005 0.000 0.292 119 A C -3.316 174.147 177.584 -0.201 0.000 1.066 119 A CA -1.296 50.510 52.037 -0.385 0.000 0.676 119 A CB 2.501 21.369 19.000 -0.220 0.000 1.277 119 A HN 0.466 nan 8.150 nan 0.000 0.413 120 P HA 0.543 nan 4.420 nan 0.000 0.284 120 P C -0.253 177.082 177.300 0.059 0.000 1.258 120 P CA -0.055 63.001 63.100 -0.072 0.000 0.824 120 P CB 1.675 33.278 31.700 -0.162 0.000 1.038 121 A N 1.940 124.760 122.820 0.000 0.000 2.322 121 A HA 0.391 4.708 4.320 -0.005 0.000 0.269 121 A C 0.150 177.607 177.584 -0.212 0.000 1.094 121 A CA -0.358 51.461 52.037 -0.363 0.000 0.807 121 A CB -0.122 18.527 19.000 -0.585 0.000 1.047 121 A HN 0.630 nan 8.150 nan 0.000 0.487 122 C N 1.531 120.647 119.300 -0.307 0.000 2.536 122 C HA 0.475 4.932 4.460 -0.005 0.000 0.396 122 C C 0.975 176.010 174.990 0.075 0.000 1.279 122 C CA -0.387 58.532 59.018 -0.165 0.000 2.148 122 C CB -0.844 26.627 27.740 -0.448 0.000 2.584 122 C HN 0.748 nan 8.230 nan 0.000 0.579 123 L N 1.593 122.906 121.223 0.150 0.000 2.642 123 L HA 0.376 4.714 4.340 -0.005 0.000 0.229 123 L C 0.581 177.639 176.870 0.312 0.000 1.179 123 L CA -0.302 54.667 54.840 0.215 0.000 0.834 123 L CB 0.300 42.448 42.059 0.148 0.000 1.515 123 L HN 0.640 nan 8.230 nan 0.000 0.512 124 E N -0.122 120.136 120.200 0.098 0.000 2.204 124 E HA 0.191 4.538 4.350 -0.005 0.000 0.276 124 E C 0.213 176.866 176.600 0.089 0.000 0.974 124 E CA -0.544 55.901 56.400 0.075 0.000 0.815 124 E CB 2.233 31.947 29.700 0.023 0.000 1.119 124 E HN 0.367 nan 8.360 nan 0.000 0.393 125 R N 2.583 123.115 120.500 0.052 0.000 2.088 125 R HA -0.212 4.125 4.340 -0.005 0.000 0.232 125 R C 0.825 177.115 176.300 -0.017 0.000 1.136 125 R CA 2.179 58.289 56.100 0.016 0.000 0.926 125 R CB -0.095 30.210 30.300 0.008 0.000 0.837 125 R HN 0.535 nan 8.270 nan 0.000 0.429 126 D N -0.429 119.970 120.400 -0.003 0.000 2.123 126 D HA -0.205 4.432 4.640 -0.005 0.000 0.196 126 D C 1.460 177.737 176.300 -0.038 0.000 0.992 126 D CA 1.295 55.278 54.000 -0.029 0.000 0.833 126 D CB -0.579 40.216 40.800 -0.008 0.000 0.954 126 D HN 0.430 nan 8.370 nan 0.000 0.455 127 W N 1.858 123.050 121.300 -0.180 0.000 2.358 127 W HA -0.116 4.541 4.660 -0.005 0.000 0.303 127 W C 2.358 178.693 176.519 -0.307 0.000 1.208 127 W CA 2.261 59.457 57.345 -0.248 0.000 1.274 127 W CB -0.346 28.948 29.460 -0.277 0.000 1.138 127 W HN -0.032 nan 8.180 nan 0.000 0.515 128 A N 0.344 123.009 122.820 -0.257 0.000 1.902 128 A HA -0.234 4.083 4.320 -0.005 0.000 0.217 128 A C 1.854 179.141 177.584 -0.495 0.000 1.181 128 A CA 1.966 53.718 52.037 -0.475 0.000 0.623 128 A CB -0.824 18.061 19.000 -0.192 0.000 0.818 128 A HN 0.497 nan 8.150 nan 0.000 0.443 129 E N 0.323 120.316 120.200 -0.344 0.000 2.107 129 E HA -0.093 4.254 4.350 -0.005 0.000 0.191 129 E C 1.569 177.941 176.600 -0.379 0.000 0.982 129 E CA 1.163 57.362 56.400 -0.335 0.000 0.809 129 E CB -0.221 29.343 29.700 -0.226 0.000 0.756 129 E HN 0.693 nan 8.360 nan 0.000 0.459 130 S N 0.489 115.963 115.700 -0.376 0.000 2.859 130 S HA 0.109 4.576 4.470 -0.005 0.000 0.245 130 S C 1.058 175.386 174.600 -0.453 0.000 1.008 130 S CA -0.138 57.854 58.200 -0.346 0.000 1.089 130 S CB -0.530 62.521 63.200 -0.248 0.000 0.798 130 S HN 0.236 nan 8.310 nan 0.000 0.477 131 M N -0.080 119.111 119.600 -0.680 0.000 2.785 131 M HA -0.252 4.225 4.480 -0.005 0.000 0.151 131 M C 1.257 176.894 176.300 -1.105 0.000 0.687 131 M CA 1.765 56.395 55.300 -1.118 0.000 0.550 131 M CB -2.486 29.583 32.600 -0.884 0.000 2.023 131 M HN 0.776 nan 8.290 nan 0.000 0.337 132 T N -3.068 111.095 114.554 -0.652 0.000 3.086 132 T HA 0.178 4.525 4.350 -0.005 0.000 0.250 132 T C 0.741 175.272 174.700 -0.283 0.000 1.074 132 T CA -0.238 61.605 62.100 -0.429 0.000 0.988 132 T CB 0.274 68.953 68.868 -0.315 0.000 0.988 132 T HN 0.333 nan 8.240 nan 0.000 0.530 133 Q N 1.340 120.984 119.800 -0.259 0.000 2.535 133 Q HA 0.194 4.532 4.340 -0.005 0.000 0.228 133 Q C 1.329 177.373 176.000 0.074 0.000 1.062 133 Q CA -0.126 55.653 55.803 -0.040 0.000 0.967 133 Q CB 0.799 29.571 28.738 0.056 0.000 1.273 133 Q HN 0.167 nan 8.270 nan 0.000 0.554 134 K N -0.002 120.455 120.400 0.094 0.000 2.097 134 K HA -0.033 4.284 4.320 -0.005 0.000 0.205 134 K C 1.162 177.874 176.600 0.187 0.000 1.050 134 K CA 1.603 57.957 56.287 0.112 0.000 0.938 134 K CB -0.310 32.225 32.500 0.060 0.000 0.718 134 K HN 0.921 nan 8.250 nan 0.000 0.442 135 T N -3.682 110.978 114.554 0.176 0.000 2.864 135 T HA 0.697 5.044 4.350 -0.005 0.000 0.299 135 T C 0.078 174.767 174.700 -0.018 0.000 1.166 135 T CA -0.409 61.721 62.100 0.049 0.000 1.007 135 T CB 2.208 71.083 68.868 0.012 0.000 1.219 135 T HN 0.275 nan 8.240 nan 0.000 0.506 136 G N -0.151 108.492 108.800 -0.261 0.000 3.042 136 G HA2 0.763 4.720 3.960 -0.005 0.000 0.278 136 G HA3 0.763 4.720 3.960 -0.005 0.000 0.278 136 G C -1.470 173.215 174.900 -0.358 0.000 1.371 136 G CA -1.172 43.709 45.100 -0.364 0.000 1.009 136 G HN 0.901 nan 8.290 nan 0.000 0.523 137 I N 0.114 120.439 120.570 -0.409 0.000 2.466 137 I HA 0.455 4.622 4.170 -0.005 0.000 0.289 137 I C -0.550 175.447 176.117 -0.199 0.000 1.026 137 I CA -0.993 60.198 61.300 -0.182 0.000 1.078 137 I CB 2.111 40.126 38.000 0.026 0.000 1.249 137 I HN 0.288 nan 8.210 nan 0.000 0.429 138 V N 5.858 125.735 119.914 -0.061 0.000 2.667 138 V HA 0.833 4.950 4.120 -0.005 0.000 0.308 138 V C -0.320 175.814 176.094 0.068 0.000 1.048 138 V CA 0.028 62.372 62.300 0.075 0.000 0.928 138 V CB 2.122 34.082 31.823 0.229 0.000 1.004 138 V HN 0.906 nan 8.190 nan 0.000 0.444 139 S N 3.721 119.472 115.700 0.084 0.000 2.579 139 S HA 1.035 5.502 4.470 -0.005 0.000 0.272 139 S C -0.392 174.210 174.600 0.004 0.000 1.141 139 S CA -0.094 58.115 58.200 0.015 0.000 0.843 139 S CB 1.763 64.960 63.200 -0.005 0.000 1.122 139 S HN 2.055 nan 8.310 nan 0.000 0.468 140 G N -0.195 108.549 108.800 -0.094 0.000 2.315 140 G HA2 0.427 4.384 3.960 -0.005 0.000 0.294 140 G HA3 0.427 4.384 3.960 -0.005 0.000 0.294 140 G C -1.342 173.432 174.900 -0.209 0.000 1.300 140 G CA -0.801 44.247 45.100 -0.085 0.000 0.843 140 G HN 0.608 nan 8.290 nan 0.000 0.527 141 F N 1.718 121.665 119.950 -0.006 0.000 2.684 141 F HA 0.429 4.953 4.527 -0.005 0.000 0.298 141 F C 1.703 177.501 175.800 -0.004 0.000 1.120 141 F CA 0.273 58.268 58.000 -0.008 0.000 1.332 141 F CB 0.880 39.869 39.000 -0.018 0.000 0.986 141 F HN 0.649 nan 8.300 nan 0.000 0.524 142 G N 0.257 109.130 108.800 0.123 0.000 2.588 142 G HA2 0.297 4.254 3.960 -0.005 0.000 0.278 142 G HA3 0.297 4.254 3.960 -0.005 0.000 0.278 142 G C -0.106 174.825 174.900 0.053 0.000 1.307 142 G CA -0.722 44.429 45.100 0.085 0.000 1.016 142 G HN 0.141 nan 8.290 nan 0.000 0.503 143 R N -1.228 119.286 120.500 0.024 0.000 2.698 143 R HA 0.172 4.509 4.340 -0.005 0.000 0.266 143 R C 1.670 177.959 176.300 -0.017 0.000 1.026 143 R CA 0.881 56.966 56.100 -0.025 0.000 1.102 143 R CB 0.433 30.692 30.300 -0.068 0.000 0.978 143 R HN 0.647 nan 8.270 nan 0.000 0.436 144 T N -0.920 113.618 114.554 -0.027 0.000 3.107 144 T HA 0.061 4.408 4.350 -0.005 0.000 0.249 144 T C 0.418 175.194 174.700 0.127 0.000 1.096 144 T CA 0.084 62.212 62.100 0.045 0.000 1.012 144 T CB -0.314 68.599 68.868 0.075 0.000 0.977 144 T HN 0.768 nan 8.240 nan 0.000 0.527 148 K N 0.688 121.119 120.400 0.051 0.000 2.397 148 K HA 0.437 4.754 4.320 -0.005 0.000 0.202 148 K C 0.345 176.841 176.600 -0.172 0.000 1.022 148 K CA 0.382 56.675 56.287 0.009 0.000 1.141 148 K CB 0.899 33.478 32.500 0.131 0.000 0.857 148 K HN 0.355 nan 8.250 nan 0.000 0.514 149 G N 0.417 108.795 108.800 -0.703 0.000 2.525 149 G HA2 0.541 4.498 3.960 -0.005 0.000 0.287 149 G HA3 0.541 4.498 3.960 -0.005 0.000 0.287 149 G C 0.156 174.897 174.900 -0.265 0.000 1.350 149 G CA -0.300 44.367 45.100 -0.722 0.000 1.039 149 G HN 0.541 nan 8.290 nan 0.000 0.513 150 R N -0.841 119.572 120.500 -0.144 0.000 2.553 150 R HA 0.523 4.860 4.340 -0.005 0.000 0.263 150 R C 0.621 176.901 176.300 -0.034 0.000 1.066 150 R CA -0.525 55.545 56.100 -0.051 0.000 1.135 150 R CB -0.365 29.933 30.300 -0.005 0.000 1.148 150 R HN 0.761 nan 8.270 nan 0.000 0.558 151 Q N 0.502 120.308 119.800 0.009 0.000 2.432 151 Q HA 0.174 4.511 4.340 -0.005 0.000 0.264 151 Q C -0.086 175.953 176.000 0.065 0.000 1.035 151 Q CA 0.044 55.874 55.803 0.045 0.000 0.908 151 Q CB 0.888 29.667 28.738 0.068 0.000 1.280 151 Q HN 0.681 nan 8.270 nan 0.000 0.455 152 S N 0.251 116.008 115.700 0.096 0.000 2.528 152 S HA 0.059 4.526 4.470 -0.005 0.000 0.277 152 S C 1.125 175.842 174.600 0.194 0.000 1.297 152 S CA -0.266 58.000 58.200 0.110 0.000 1.052 152 S CB 0.582 63.825 63.200 0.071 0.000 0.917 152 S HN 0.692 nan 8.310 nan 0.000 0.492 153 T N 2.739 117.382 114.554 0.148 0.000 3.088 153 T HA 0.208 4.555 4.350 -0.005 0.000 0.259 153 T C 0.607 175.460 174.700 0.255 0.000 1.122 153 T CA 0.177 62.383 62.100 0.177 0.000 1.095 153 T CB -0.012 68.913 68.868 0.095 0.000 0.930 153 T HN 0.383 nan 8.240 nan 0.000 0.508 154 R N 1.241 121.840 120.500 0.164 0.000 2.393 154 R HA 0.460 4.797 4.340 -0.005 0.000 0.310 154 R C -0.656 175.520 176.300 -0.206 0.000 0.968 154 R CA -1.218 54.917 56.100 0.058 0.000 0.867 154 R CB 1.413 31.712 30.300 -0.002 0.000 1.124 154 R HN 0.236 nan 8.270 nan 0.000 0.450 155 L N 3.514 124.434 121.223 -0.504 0.000 2.534 155 L HA 0.066 4.403 4.340 -0.005 0.000 0.271 155 L C -0.218 176.394 176.870 -0.429 0.000 1.178 155 L CA 1.036 55.319 54.840 -0.928 0.000 0.907 155 L CB 0.029 41.597 42.059 -0.817 0.000 1.164 155 L HN 0.431 nan 8.230 nan 0.000 0.482 156 K N 6.444 126.629 120.400 -0.359 0.000 2.281 156 K HA 0.740 5.057 4.320 -0.005 0.000 0.242 156 K C -0.678 175.836 176.600 -0.144 0.000 0.971 156 K CA -0.799 55.376 56.287 -0.186 0.000 0.834 156 K CB 2.127 34.558 32.500 -0.115 0.000 1.181 156 K HN 0.740 nan 8.250 nan 0.000 0.435 157 M N 0.313 119.860 119.600 -0.087 0.000 2.658 157 M HA 0.715 5.192 4.480 -0.005 0.000 0.295 157 M C -1.765 174.524 176.300 -0.018 0.000 1.248 157 M CA -1.240 54.032 55.300 -0.047 0.000 0.843 157 M CB 1.989 34.561 32.600 -0.046 0.000 1.749 157 M HN 0.490 nan 8.290 nan 0.000 0.464 158 L N 0.965 122.189 121.223 0.001 0.000 2.565 158 L HA 0.486 4.823 4.340 -0.005 0.000 0.261 158 L C -1.387 175.486 176.870 0.006 0.000 0.932 158 L CA 0.006 54.853 54.840 0.011 0.000 0.878 158 L CB 2.446 44.521 42.059 0.027 0.000 1.333 158 L HN 0.971 nan 8.230 nan 0.000 0.409 159 E N 3.438 123.642 120.200 0.007 0.000 2.290 159 E HA 0.550 4.898 4.350 -0.005 0.000 0.277 159 E C -1.107 175.490 176.600 -0.006 0.000 1.035 159 E CA -0.542 55.855 56.400 -0.005 0.000 0.873 159 E CB 0.971 30.678 29.700 0.012 0.000 1.029 159 E HN 0.549 nan 8.360 nan 0.000 0.419 160 V N 2.614 122.503 119.914 -0.042 0.000 2.487 160 V HA 0.564 4.681 4.120 -0.005 0.000 0.298 160 V C -2.598 173.459 176.094 -0.062 0.000 1.028 160 V CA -2.849 59.438 62.300 -0.021 0.000 0.860 160 V CB 1.220 33.050 31.823 0.012 0.000 0.991 160 V HN 0.597 nan 8.190 nan 0.000 0.427 161 P HA 0.228 nan 4.420 nan 0.000 0.268 161 P C -0.860 176.425 177.300 -0.024 0.000 1.205 161 P CA 0.196 63.301 63.100 0.007 0.000 0.771 161 P CB 0.122 31.851 31.700 0.048 0.000 0.858 162 Y N 0.855 121.172 120.300 0.027 0.000 2.511 162 Y HA 0.146 4.693 4.550 -0.005 0.000 0.332 162 Y C 0.836 176.703 175.900 -0.055 0.000 1.177 162 Y CA 0.602 58.703 58.100 0.001 0.000 1.422 162 Y CB 0.246 38.668 38.460 -0.062 0.000 1.271 162 Y HN 0.051 nan 8.280 nan 0.000 0.550 163 V N 3.742 123.701 119.914 0.074 0.000 2.417 163 V HA 0.096 4.213 4.120 -0.005 0.000 0.291 163 V C -0.324 175.716 176.094 -0.090 0.000 1.024 163 V CA -1.440 60.776 62.300 -0.139 0.000 0.861 163 V CB 1.580 33.096 31.823 -0.513 0.000 0.985 163 V HN 0.760 nan 8.190 nan 0.000 0.436 164 D N 3.585 123.928 120.400 -0.094 0.000 2.730 164 D HA -0.086 4.551 4.640 -0.005 0.000 0.225 164 D C 1.404 177.667 176.300 -0.062 0.000 1.107 164 D CA 0.648 54.607 54.000 -0.068 0.000 0.837 164 D CB 0.716 41.481 40.800 -0.058 0.000 1.171 164 D HN 0.481 nan 8.370 nan 0.000 0.498 165 R N 3.011 123.490 120.500 -0.034 0.000 2.096 165 R HA -0.162 4.175 4.340 -0.005 0.000 0.235 165 R C 2.060 178.358 176.300 -0.003 0.000 1.127 165 R CA 1.162 57.256 56.100 -0.010 0.000 0.968 165 R CB -0.445 29.853 30.300 -0.004 0.000 0.861 165 R HN 0.629 nan 8.270 nan 0.000 0.440 166 N N 0.602 119.298 118.700 -0.008 0.000 2.058 166 N HA -0.148 4.589 4.740 -0.005 0.000 0.191 166 N C 1.443 176.965 175.510 0.019 0.000 1.037 166 N CA 1.690 54.744 53.050 0.006 0.000 0.848 166 N CB 0.029 38.516 38.487 0.000 0.000 1.021 166 N HN 0.015 nan 8.380 nan 0.000 0.422 167 S N 0.333 116.037 115.700 0.006 0.000 2.370 167 S HA -0.163 4.304 4.470 -0.005 0.000 0.226 167 S C 2.234 176.879 174.600 0.075 0.000 1.033 167 S CA 1.155 59.377 58.200 0.037 0.000 1.011 167 S CB -0.705 62.495 63.200 -0.001 0.000 0.852 167 S HN 0.587 nan 8.310 nan 0.000 0.457 168 c N 1.813 120.412 118.600 -0.001 0.000 2.446 168 c HA -0.003 4.564 4.570 -0.005 0.000 0.277 168 c C 2.488 176.648 174.090 0.116 0.000 1.275 168 c CA 0.846 57.209 56.329 0.058 0.000 1.727 168 c CB -1.095 41.403 42.510 -0.020 0.000 2.010 168 c HN 0.529 nan 8.230 nan 0.000 0.486 169 K N 0.175 120.622 120.400 0.078 0.000 2.097 169 K HA -0.072 4.246 4.320 -0.005 0.000 0.206 169 K C 1.914 178.565 176.600 0.085 0.000 1.049 169 K CA 1.313 57.651 56.287 0.085 0.000 0.933 169 K CB -0.244 32.293 32.500 0.061 0.000 0.717 169 K HN 0.523 nan 8.250 nan 0.000 0.442 170 L N 0.872 122.142 121.223 0.078 0.000 2.083 170 L HA -0.189 4.148 4.340 -0.005 0.000 0.209 170 L C 2.520 179.438 176.870 0.081 0.000 1.083 170 L CA 1.457 56.338 54.840 0.068 0.000 0.752 170 L CB -0.557 41.540 42.059 0.063 0.000 0.899 170 L HN 0.293 nan 8.230 nan 0.000 0.433 171 S N -2.102 113.675 115.700 0.130 0.000 2.481 171 S HA -0.061 4.406 4.470 -0.005 0.000 0.231 171 S C 1.131 175.793 174.600 0.103 0.000 0.996 171 S CA 0.156 58.432 58.200 0.126 0.000 0.942 171 S CB -0.107 63.234 63.200 0.234 0.000 0.768 171 S HN 0.244 nan 8.310 nan 0.000 0.520 172 S N 0.594 116.370 115.700 0.127 0.000 2.508 172 S HA 0.470 4.937 4.470 -0.005 0.000 0.284 172 S C 0.799 175.445 174.600 0.077 0.000 1.192 172 S CA -0.684 57.617 58.200 0.169 0.000 1.070 172 S CB 1.185 64.538 63.200 0.256 0.000 1.004 172 S HN 0.401 nan 8.310 nan 0.000 0.493 173 S N 3.626 119.323 115.700 -0.005 0.000 2.522 173 S HA 0.204 4.671 4.470 -0.005 0.000 0.227 173 S C -0.307 173.986 174.600 -0.512 0.000 0.986 173 S CA 0.480 58.483 58.200 -0.329 0.000 0.929 173 S CB -0.222 62.631 63.200 -0.579 0.000 0.769 173 S HN 0.651 nan 8.310 nan 0.000 0.529 174 F N 0.091 120.091 119.950 0.084 0.000 2.577 174 F HA 0.495 5.017 4.527 -0.008 0.000 0.318 174 F C 0.033 175.900 175.800 0.111 0.000 1.065 174 F CA -1.503 56.506 58.000 0.015 0.000 0.929 174 F CB 0.836 39.724 39.000 -0.185 0.000 1.237 174 F HN -0.105 nan 8.300 nan 0.000 0.468 175 I N 3.911 124.623 120.570 0.237 0.000 2.683 175 I HA 0.053 4.220 4.170 -0.005 0.000 0.286 175 I C -0.736 175.543 176.117 0.270 0.000 1.175 175 I CA -0.028 61.383 61.300 0.186 0.000 1.429 175 I CB 0.215 38.282 38.000 0.112 0.000 1.371 175 I HN 0.273 nan 8.210 nan 0.000 0.569 176 I N 7.795 128.502 120.570 0.229 0.000 2.306 176 I HA 0.144 4.311 4.170 -0.005 0.000 0.288 176 I C 0.878 177.078 176.117 0.138 0.000 1.036 176 I CA -0.278 61.154 61.300 0.220 0.000 1.221 176 I CB 0.288 38.380 38.000 0.154 0.000 1.385 176 I HN 0.565 nan 8.210 nan 0.000 0.472 177 T N 2.557 117.189 114.554 0.129 0.000 2.754 177 T HA 0.186 4.533 4.350 -0.005 0.000 0.286 177 T C 0.915 175.632 174.700 0.028 0.000 0.997 177 T CA -0.419 61.715 62.100 0.058 0.000 0.982 177 T CB 0.979 69.858 68.868 0.018 0.000 1.027 177 T HN 0.561 nan 8.240 nan 0.000 0.529 178 Q N 0.194 119.982 119.800 -0.019 0.000 2.500 178 Q HA -0.009 4.328 4.340 -0.005 0.000 0.213 178 Q C 0.943 176.897 176.000 -0.077 0.000 0.974 178 Q CA 0.456 56.234 55.803 -0.042 0.000 0.918 178 Q CB -0.132 28.566 28.738 -0.067 0.000 0.980 178 Q HN 0.531 nan 8.270 nan 0.000 0.505 179 N N -0.122 118.517 118.700 -0.102 0.000 2.268 179 N HA 0.159 4.897 4.740 -0.005 0.000 0.204 179 N C -0.243 175.325 175.510 0.097 0.000 1.124 179 N CA 0.442 53.441 53.050 -0.085 0.000 0.838 179 N CB 0.488 38.843 38.487 -0.221 0.000 0.994 179 N HN 0.231 nan 8.380 nan 0.000 0.489 180 M N 0.073 119.736 119.600 0.105 0.000 2.572 180 M HA 0.457 4.934 4.480 -0.005 0.000 0.299 180 M C -1.156 175.255 176.300 0.184 0.000 1.205 180 M CA -1.016 54.354 55.300 0.117 0.000 0.876 180 M CB 2.583 35.243 32.600 0.101 0.000 1.728 180 M HN -0.047 nan 8.290 nan 0.000 0.458 181 F N -0.965 119.002 119.950 0.028 0.000 2.664 181 F HA 0.889 5.413 4.527 -0.004 0.000 0.317 181 F C -1.503 174.309 175.800 0.020 0.000 1.108 181 F CA -1.255 56.750 58.000 0.007 0.000 0.957 181 F CB 0.880 39.882 39.000 0.004 0.000 1.365 181 F HN 0.517 nan 8.300 nan 0.000 0.475 182 c N 1.935 120.626 118.600 0.152 0.000 2.391 182 c HA 0.992 5.559 4.570 -0.005 0.000 0.339 182 c C 0.126 174.283 174.090 0.111 0.000 1.205 182 c CA -0.214 56.133 56.329 0.030 0.000 1.937 182 c CB 0.347 42.828 42.510 -0.048 0.000 2.341 182 c HN 1.105 nan 8.230 nan 0.000 0.516 183 A N 1.667 124.548 122.820 0.102 0.000 2.572 183 A HA 1.008 5.325 4.320 -0.005 0.000 0.295 183 A C -0.098 177.593 177.584 0.178 0.000 1.072 183 A CA 0.368 52.439 52.037 0.056 0.000 0.691 183 A CB 1.234 20.129 19.000 -0.175 0.000 1.291 183 A HN 2.396 nan 8.150 nan 0.000 0.404 184 G N -0.358 108.529 108.800 0.145 0.000 2.250 184 G HA2 0.301 4.258 3.960 -0.005 0.000 0.196 184 G HA3 0.301 4.258 3.960 -0.005 0.000 0.196 184 G C 1.033 176.088 174.900 0.259 0.000 1.308 184 G CA 0.704 45.926 45.100 0.203 0.000 1.207 184 G HN 2.201 nan 8.290 nan 0.000 0.505 185 T N -0.464 114.078 114.554 -0.019 0.000 2.795 185 T HA -0.228 4.119 4.350 -0.005 0.000 0.266 185 T C 1.280 175.977 174.700 -0.004 0.000 1.056 185 T CA 2.364 64.450 62.100 -0.022 0.000 1.141 185 T CB -0.385 68.476 68.868 -0.011 0.000 0.840 185 T HN 0.793 nan 8.240 nan 0.000 0.493 186 K N 1.243 121.652 120.400 0.015 0.000 2.527 186 K HA -0.030 4.287 4.320 -0.005 0.000 0.278 186 K C -0.145 176.465 176.600 0.018 0.000 0.981 186 K CA 0.053 56.352 56.287 0.020 0.000 1.009 186 K CB 0.254 32.774 32.500 0.032 0.000 0.895 186 K HN 0.098 nan 8.250 nan 0.000 0.493 187 Q N 3.341 123.150 119.800 0.016 0.000 3.150 187 Q HA 0.144 4.481 4.340 -0.005 0.000 0.297 187 Q C -1.353 174.664 176.000 0.029 0.000 1.382 187 Q CA 0.393 56.207 55.803 0.018 0.000 1.059 187 Q CB 0.421 29.167 28.738 0.014 0.000 1.559 187 Q HN 0.407 nan 8.270 nan 0.000 0.548 188 E N 0.445 120.665 120.200 0.035 0.000 2.308 188 E HA 0.528 4.875 4.350 -0.005 0.000 0.275 188 E C -1.354 175.278 176.600 0.054 0.000 0.890 188 E CA -0.653 55.773 56.400 0.043 0.000 0.754 188 E CB 1.932 31.657 29.700 0.042 0.000 1.207 188 E HN 0.127 nan 8.360 nan 0.000 0.426 189 D N 0.373 120.808 120.400 0.058 0.000 2.798 189 D HA 0.387 5.024 4.640 -0.005 0.000 0.265 189 D C -1.393 174.946 176.300 0.065 0.000 1.223 189 D CA -0.325 53.716 54.000 0.069 0.000 0.743 189 D CB 1.399 42.227 40.800 0.046 0.000 1.276 189 D HN 0.457 nan 8.370 nan 0.000 0.421 190 A N 0.059 122.922 122.820 0.072 0.000 2.292 190 A HA 0.687 5.004 4.320 -0.005 0.000 0.265 190 A C 0.224 177.821 177.584 0.022 0.000 1.133 190 A CA 0.079 52.145 52.037 0.049 0.000 0.807 190 A CB 0.443 19.465 19.000 0.037 0.000 1.102 190 A HN 0.727 nan 8.150 nan 0.000 0.502 191 c N -2.087 116.527 118.600 0.023 0.000 3.293 191 c HA 0.506 5.073 4.570 -0.005 0.000 0.362 191 c C -0.352 173.761 174.090 0.039 0.000 1.539 191 c CA -0.500 55.843 56.329 0.024 0.000 1.201 191 c CB 0.739 43.263 42.510 0.022 0.000 1.770 191 c HN 1.065 nan 8.230 nan 0.000 0.440 192 Q N 0.469 120.296 119.800 0.044 0.000 2.315 192 Q HA 0.395 4.732 4.340 -0.005 0.000 0.289 192 Q C 1.123 177.167 176.000 0.073 0.000 1.044 192 Q CA 1.906 57.750 55.803 0.069 0.000 0.920 192 Q CB 0.349 29.122 28.738 0.058 0.000 1.214 192 Q HN 1.693 nan 8.270 nan 0.000 0.392 193 G N 3.658 112.516 108.800 0.097 0.000 2.284 193 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.230 193 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.230 193 G C 0.450 175.395 174.900 0.074 0.000 1.021 193 G CA 0.264 45.416 45.100 0.087 0.000 0.619 193 G HN 0.759 nan 8.290 nan 0.000 0.510 194 D N 1.326 121.770 120.400 0.072 0.000 2.317 194 D HA 0.157 4.794 4.640 -0.005 0.000 0.211 194 D C 1.414 177.750 176.300 0.059 0.000 0.966 194 D CA 0.867 54.907 54.000 0.066 0.000 0.876 194 D CB -0.038 40.796 40.800 0.057 0.000 0.927 194 D HN 0.406 nan 8.370 nan 0.000 0.519 195 S N -0.470 115.275 115.700 0.075 0.000 2.573 195 S HA 0.265 4.732 4.470 -0.005 0.000 0.297 195 S C 1.598 176.194 174.600 -0.006 0.000 1.280 195 S CA 0.769 59.025 58.200 0.094 0.000 1.061 195 S CB 0.906 64.245 63.200 0.232 0.000 0.812 195 S HN 0.478 nan 8.310 nan 0.000 0.500 196 G N 2.106 110.905 108.800 -0.003 0.000 2.253 196 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.251 196 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.251 196 G C 0.461 175.379 174.900 0.032 0.000 0.998 196 G CA 0.037 45.111 45.100 -0.043 0.000 0.621 196 G HN 1.128 nan 8.290 nan 0.000 0.524 197 G N 0.409 109.249 108.800 0.066 0.000 2.588 197 G HA2 0.579 4.536 3.960 -0.005 0.000 0.278 197 G HA3 0.579 4.536 3.960 -0.005 0.000 0.278 197 G C -2.438 172.568 174.900 0.176 0.000 1.307 197 G CA -0.567 44.601 45.100 0.113 0.000 1.016 197 G HN 0.261 nan 8.290 nan 0.000 0.503 198 P HA 0.157 nan 4.420 nan 0.000 0.280 198 P C -0.724 176.734 177.300 0.264 0.000 1.244 198 P CA -0.009 63.229 63.100 0.230 0.000 0.784 198 P CB 0.884 32.748 31.700 0.273 0.000 0.913 199 H N 3.583 122.760 119.070 0.179 0.000 2.587 199 H HA 0.453 5.006 4.556 -0.004 0.000 0.325 199 H C -1.071 174.317 175.328 0.100 0.000 1.012 199 H CA -0.652 55.463 56.048 0.112 0.000 1.213 199 H CB 0.870 30.650 29.762 0.030 0.000 1.431 199 H HN 0.169 nan 8.280 nan 0.000 0.492 200 V N 2.736 122.579 119.914 -0.117 0.000 2.960 200 V HA 0.677 4.794 4.120 -0.005 0.000 0.315 200 V C -0.305 175.769 176.094 -0.033 0.000 1.087 200 V CA -0.768 61.525 62.300 -0.012 0.000 0.982 200 V CB 1.937 33.700 31.823 -0.100 0.000 1.039 200 V HN 0.724 nan 8.190 nan 0.000 0.437 201 T N 2.768 117.388 114.554 0.111 0.000 2.841 201 T HA 0.509 4.856 4.350 -0.005 0.000 0.285 201 T C -0.388 174.376 174.700 0.106 0.000 0.991 201 T CA -0.438 61.735 62.100 0.122 0.000 0.966 201 T CB 1.359 70.342 68.868 0.191 0.000 0.962 201 T HN 0.923 nan 8.240 nan 0.000 0.438 202 R N 2.708 123.184 120.500 -0.040 0.000 2.308 202 R HA 0.526 4.864 4.340 -0.005 0.000 0.305 202 R C -1.463 174.857 176.300 0.034 0.000 1.053 202 R CA -0.417 55.493 56.100 -0.317 0.000 0.957 202 R CB 0.418 30.390 30.300 -0.547 0.000 1.022 202 R HN 0.565 nan 8.270 nan 0.000 0.461 203 F N 4.479 124.419 119.950 -0.017 0.000 2.579 203 F HA 0.261 4.785 4.527 -0.005 0.000 0.325 203 F C -0.585 175.276 175.800 0.101 0.000 1.162 203 F CA -0.712 57.349 58.000 0.102 0.000 0.946 203 F CB 1.138 40.295 39.000 0.261 0.000 1.211 203 F HN 0.662 nan 8.300 nan 0.000 0.447 204 K N 5.928 126.049 120.400 -0.466 0.000 3.730 204 K HA -0.253 4.064 4.320 -0.005 0.000 0.276 204 K C -0.343 176.198 176.600 -0.099 0.000 0.904 204 K CA 1.116 57.238 56.287 -0.276 0.000 0.741 204 K CB -1.072 31.274 32.500 -0.257 0.000 1.542 204 K HN 0.837 nan 8.250 nan 0.000 0.446 205 D N -2.122 118.205 120.400 -0.122 0.000 3.070 205 D HA -0.155 4.483 4.640 -0.005 0.000 0.220 205 D C -0.324 175.961 176.300 -0.026 0.000 1.176 205 D CA 2.014 55.979 54.000 -0.060 0.000 0.924 205 D CB -1.058 39.749 40.800 0.011 0.000 1.124 205 D HN 0.518 nan 8.370 nan 0.000 0.411 206 T N 0.145 114.652 114.554 -0.078 0.000 2.829 206 T HA 0.495 4.842 4.350 -0.005 0.000 0.280 206 T C -0.290 174.229 174.700 -0.302 0.000 0.999 206 T CA -0.502 61.536 62.100 -0.103 0.000 0.983 206 T CB 1.269 70.091 68.868 -0.077 0.000 0.968 206 T HN -0.112 nan 8.240 nan 0.000 0.446 207 Y N 1.799 121.886 120.300 -0.355 0.000 2.328 207 Y HA 0.585 5.132 4.550 -0.005 0.000 0.337 207 Y C -0.384 175.112 175.900 -0.675 0.000 1.008 207 Y CA -1.127 56.723 58.100 -0.417 0.000 1.129 207 Y CB 0.768 38.852 38.460 -0.626 0.000 1.185 207 Y HN 0.538 nan 8.280 nan 0.000 0.476 208 F N 1.653 121.568 119.950 -0.060 0.000 2.469 208 F HA 0.497 5.021 4.527 -0.005 0.000 0.332 208 F C -0.296 175.478 175.800 -0.042 0.000 1.103 208 F CA -1.352 56.629 58.000 -0.032 0.000 0.979 208 F CB 1.270 40.322 39.000 0.087 0.000 1.137 208 F HN 0.066 nan 8.300 nan 0.000 0.463 209 V N 2.215 122.202 119.914 0.122 0.000 2.529 209 V HA 0.097 4.214 4.120 -0.005 0.000 0.292 209 V C 0.651 176.880 176.094 0.226 0.000 1.028 209 V CA 0.584 62.962 62.300 0.129 0.000 1.074 209 V CB 0.373 32.270 31.823 0.122 0.000 0.958 209 V HN 1.036 nan 8.190 nan 0.000 0.481 210 T N 0.339 115.069 114.554 0.293 0.000 2.975 210 T HA 0.499 4.846 4.350 -0.005 0.000 0.261 210 T C 0.585 175.523 174.700 0.397 0.000 0.984 210 T CA 0.384 62.668 62.100 0.307 0.000 0.911 210 T CB 0.792 69.857 68.868 0.329 0.000 1.127 210 T HN 1.062 nan 8.240 nan 0.000 0.514 211 G N 0.557 109.621 108.800 0.441 0.000 2.576 211 G HA2 0.630 4.587 3.960 -0.005 0.000 0.290 211 G HA3 0.630 4.587 3.960 -0.005 0.000 0.290 211 G C -2.148 172.967 174.900 0.359 0.000 1.442 211 G CA -0.954 44.401 45.100 0.426 0.000 0.792 211 G HN 0.292 nan 8.290 nan 0.000 0.491 212 I N 0.677 121.426 120.570 0.298 0.000 2.436 212 I HA 0.306 4.473 4.170 -0.005 0.000 0.289 212 I C 0.168 176.402 176.117 0.195 0.000 1.010 212 I CA -1.110 60.328 61.300 0.230 0.000 1.098 212 I CB 2.283 40.368 38.000 0.142 0.000 1.266 212 I HN 0.212 nan 8.210 nan 0.000 0.434 213 V N 5.090 125.106 119.914 0.170 0.000 2.509 213 V HA -0.034 4.083 4.120 -0.005 0.000 0.297 213 V C 0.833 176.903 176.094 -0.041 0.000 1.014 213 V CA 0.796 63.057 62.300 -0.063 0.000 1.127 213 V CB 0.795 32.624 31.823 0.010 0.000 0.925 213 V HN 0.984 nan 8.190 nan 0.000 0.480 214 S N 4.889 120.486 115.700 -0.172 0.000 3.334 214 S HA 0.360 4.827 4.470 -0.005 0.000 0.224 214 S C -0.114 174.651 174.600 0.274 0.000 0.959 214 S CA 0.027 58.308 58.200 0.135 0.000 0.815 214 S CB 0.565 63.842 63.200 0.129 0.000 0.861 214 S HN 0.879 nan 8.310 nan 0.000 0.596 215 W N -0.088 121.137 121.300 -0.124 0.000 2.959 215 W HA 0.655 5.317 4.660 0.003 0.000 0.358 215 W C -0.684 175.724 176.519 -0.185 0.000 1.228 215 W CA -0.683 56.565 57.345 -0.161 0.000 1.183 215 W CB 0.402 29.697 29.460 -0.275 0.000 1.467 215 W HN 0.514 nan 8.180 nan 0.000 0.578 216 G N 0.202 109.092 108.800 0.149 0.000 2.673 216 G HA2 0.426 4.383 3.960 -0.005 0.000 0.292 216 G HA3 0.426 4.383 3.960 -0.005 0.000 0.292 216 G C -1.819 173.203 174.900 0.203 0.000 1.450 216 G CA -0.944 44.184 45.100 0.046 0.000 0.837 216 G HN 0.397 nan 8.290 nan 0.000 0.505 217 E N 0.971 121.300 120.200 0.215 0.000 1.858 217 E HA 0.427 4.774 4.350 -0.005 0.000 0.267 217 E C 1.011 177.667 176.600 0.094 0.000 1.215 217 E CA 0.632 57.148 56.400 0.192 0.000 0.952 217 E CB 0.593 30.445 29.700 0.253 0.000 1.058 217 E HN 1.304 nan 8.360 nan 0.000 0.407 221 A N 1.910 124.736 122.820 0.010 0.000 2.887 221 A HA -0.220 4.097 4.320 -0.005 0.000 0.257 221 A C 1.199 178.774 177.584 -0.015 0.000 1.372 221 A CA 1.858 53.898 52.037 0.005 0.000 0.879 221 A CB -1.468 17.547 19.000 0.026 0.000 1.082 221 A HN 0.927 nan 8.150 nan 0.000 0.703 222 R N -0.814 119.670 120.500 -0.026 0.000 0.587 222 R HA 0.306 4.643 4.340 -0.005 0.000 0.048 222 R C 2.019 178.272 176.300 -0.079 0.000 0.448 222 R CA 0.567 56.646 56.100 -0.036 0.000 2.164 222 R CB -0.668 29.618 30.300 -0.024 0.000 0.482 222 R HN 1.449 nan 8.270 nan 0.000 0.806 223 G N 1.381 110.073 108.800 -0.180 0.000 2.357 223 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.312 223 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.312 223 G C -0.143 174.562 174.900 -0.325 0.000 0.999 223 G CA 1.300 46.276 45.100 -0.207 0.000 0.715 223 G HN 0.181 nan 8.290 nan 0.000 0.526 224 K N -1.070 119.079 120.400 -0.418 0.000 2.375 224 K HA 0.635 4.952 4.320 -0.005 0.000 0.249 224 K C -0.979 175.295 176.600 -0.544 0.000 0.942 224 K CA -0.778 55.285 56.287 -0.375 0.000 0.806 224 K CB 1.820 34.243 32.500 -0.128 0.000 1.227 224 K HN 0.116 nan 8.250 nan 0.000 0.430 225 Y N -1.073 119.214 120.300 -0.023 0.000 2.630 225 Y HA 0.502 5.048 4.550 -0.005 0.000 0.337 225 Y C 1.032 176.866 175.900 -0.110 0.000 1.051 225 Y CA -0.996 57.083 58.100 -0.036 0.000 1.121 225 Y CB 1.440 39.889 38.460 -0.020 0.000 1.299 225 Y HN 0.691 nan 8.280 nan 0.000 0.498 226 G N 1.668 110.529 108.800 0.102 0.000 2.390 226 G HA2 0.493 4.450 3.960 -0.005 0.000 0.270 226 G HA3 0.493 4.450 3.960 -0.005 0.000 0.270 226 G C -0.874 173.852 174.900 -0.291 0.000 1.211 226 G CA -0.391 44.635 45.100 -0.123 0.000 0.842 226 G HN 0.344 nan 8.290 nan 0.000 0.519 227 I N 1.898 122.032 120.570 -0.728 0.000 2.354 227 I HA 0.347 4.514 4.170 -0.005 0.000 0.292 227 I C -0.857 174.691 176.117 -0.948 0.000 0.989 227 I CA -1.125 59.651 61.300 -0.875 0.000 1.188 227 I CB 0.868 37.898 38.000 -1.616 0.000 1.342 227 I HN 0.378 nan 8.210 nan 0.000 0.457 228 Y N 2.801 122.677 120.300 -0.706 0.000 2.446 228 Y HA 0.349 4.897 4.550 -0.004 0.000 0.345 228 Y C 0.894 176.540 175.900 -0.424 0.000 0.984 228 Y CA -0.830 56.885 58.100 -0.641 0.000 1.058 228 Y CB 1.806 39.530 38.460 -1.227 0.000 1.220 228 Y HN 0.437 nan 8.280 nan 0.000 0.455 229 T N 2.953 117.511 114.554 0.007 0.000 2.888 229 T HA 0.015 4.362 4.350 -0.005 0.000 0.301 229 T C 0.039 174.912 174.700 0.288 0.000 1.001 229 T CA -0.411 61.778 62.100 0.148 0.000 1.147 229 T CB 0.154 69.103 68.868 0.134 0.000 0.931 229 T HN 0.380 nan 8.240 nan 0.000 0.541 230 K N 3.791 124.422 120.400 0.385 0.000 2.278 230 K HA 0.161 4.478 4.320 -0.005 0.000 0.289 230 K C 0.970 177.793 176.600 0.373 0.000 1.080 230 K CA -0.316 56.244 56.287 0.455 0.000 0.934 230 K CB 0.064 32.735 32.500 0.285 0.000 1.093 230 K HN 0.391 nan 8.250 nan 0.000 0.459 231 V N 3.113 123.247 119.914 0.366 0.000 2.490 231 V HA -0.247 3.871 4.120 -0.005 0.000 0.250 231 V C 2.286 178.535 176.094 0.258 0.000 1.061 231 V CA 2.359 64.869 62.300 0.349 0.000 1.064 231 V CB -0.594 31.407 31.823 0.296 0.000 0.670 231 V HN 0.952 nan 8.190 nan 0.000 0.461 232 T N -1.389 113.244 114.554 0.132 0.000 2.929 232 T HA -0.094 4.253 4.350 -0.005 0.000 0.271 232 T C 1.721 176.418 174.700 -0.005 0.000 1.085 232 T CA 1.239 63.369 62.100 0.051 0.000 1.125 232 T CB -0.349 68.497 68.868 -0.037 0.000 0.874 232 T HN 0.467 nan 8.240 nan 0.000 0.494 233 A N 0.126 122.890 122.820 -0.093 0.000 2.167 233 A HA 0.387 4.704 4.320 -0.005 0.000 0.214 233 A C 1.245 178.538 177.584 -0.486 0.000 1.151 233 A CA 0.267 52.074 52.037 -0.382 0.000 0.735 233 A CB -0.586 18.016 19.000 -0.662 0.000 0.802 233 A HN 0.568 nan 8.150 nan 0.000 0.467 234 F N -1.378 118.655 119.950 0.138 0.000 2.724 234 F HA 0.337 4.860 4.527 -0.005 0.000 0.310 234 F C 1.244 177.228 175.800 0.307 0.000 1.107 234 F CA -0.428 57.719 58.000 0.245 0.000 1.218 234 F CB -0.023 39.107 39.000 0.217 0.000 1.042 234 F HN 0.026 nan 8.300 nan 0.000 0.540 235 L N -0.274 121.138 121.223 0.315 0.000 2.046 235 L HA -0.221 4.116 4.340 -0.005 0.000 0.208 235 L C 2.464 179.470 176.870 0.227 0.000 1.077 235 L CA 1.253 56.243 54.840 0.249 0.000 0.747 235 L CB -0.625 41.529 42.059 0.160 0.000 0.896 235 L HN -0.058 nan 8.230 nan 0.000 0.432 236 K N -1.131 119.400 120.400 0.218 0.000 2.057 236 K HA -0.248 4.069 4.320 -0.005 0.000 0.207 236 K C 1.509 178.247 176.600 0.229 0.000 1.049 236 K CA 1.584 57.981 56.287 0.183 0.000 0.931 236 K CB -1.016 31.578 32.500 0.156 0.000 0.714 236 K HN 0.595 nan 8.250 nan 0.000 0.440 237 W N 1.040 122.445 121.300 0.175 0.000 2.381 237 W HA -0.026 4.632 4.660 -0.004 0.000 0.301 237 W C 1.695 178.288 176.519 0.124 0.000 1.205 237 W CA 1.233 58.688 57.345 0.184 0.000 1.285 237 W CB -0.205 29.473 29.460 0.362 0.000 1.133 237 W HN 0.095 nan 8.180 nan 0.000 0.521 238 I N 0.448 121.249 120.570 0.386 0.000 2.179 238 I HA -0.324 3.843 4.170 -0.005 0.000 0.242 238 I C 2.199 178.254 176.117 -0.103 0.000 1.088 238 I CA 2.057 63.426 61.300 0.115 0.000 1.357 238 I CB -0.831 37.321 38.000 0.253 0.000 1.051 238 I HN -0.042 nan 8.210 nan 0.000 0.409 239 D N 0.915 121.304 120.400 -0.019 0.000 2.127 239 D HA -0.224 4.413 4.640 -0.005 0.000 0.190 239 D C 2.371 178.581 176.300 -0.150 0.000 1.000 239 D CA 1.671 55.631 54.000 -0.066 0.000 0.839 239 D CB 0.001 40.800 40.800 -0.002 0.000 0.955 239 D HN 0.089 nan 8.370 nan 0.000 0.446 240 R N -0.190 120.216 120.500 -0.156 0.000 2.096 240 R HA -0.097 4.240 4.340 -0.005 0.000 0.240 240 R C 2.522 178.632 176.300 -0.316 0.000 1.139 240 R CA 1.479 57.455 56.100 -0.207 0.000 0.952 240 R CB -0.417 29.766 30.300 -0.195 0.000 0.854 240 R HN 0.161 nan 8.270 nan 0.000 0.436 241 S N 0.786 116.185 115.700 -0.502 0.000 2.399 241 S HA -0.088 4.379 4.470 -0.005 0.000 0.231 241 S C 1.719 176.050 174.600 -0.449 0.000 1.022 241 S CA 1.195 59.073 58.200 -0.536 0.000 0.983 241 S CB -0.022 62.694 63.200 -0.805 0.000 0.803 241 S HN 0.301 nan 8.310 nan 0.000 0.480 242 M N 0.416 119.677 119.600 -0.566 0.000 2.561 242 M HA 0.178 4.655 4.480 -0.005 0.000 0.238 242 M C 0.086 176.172 176.300 -0.357 0.000 1.131 242 M CA 0.263 55.006 55.300 -0.927 0.000 1.046 242 M CB -0.079 32.008 32.600 -0.854 0.000 1.532 242 M HN 0.075 nan 8.290 nan 0.000 0.497 243 K N 0.000 120.263 120.400 -0.229 0.000 2.780 243 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 243 K CA 0.000 56.218 56.287 -0.116 0.000 0.838 243 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543