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 3f3z_1_A DATA FIRST_RESID 23 DATA SEQUENCE DINQYYTLEN TIGRGSWGEV KIAVQKGTRI RRAAKKIPKY FVEDVDRFKQ DATA SEQUENCE EIEIMKSLDH PNIIRLYETF EDNTDIYLVM ELCTGGELFE RVVHKRVFRE DATA SEQUENCE SDAARIMKDV LSAVAYCHKL NVAHRDLKPE NFLFLTDSPD SPLKLIDFGL DATA SEQUENCE AARFKPGKMM RTKVGTPYYV SPQVLEGLYG PECDEWSAGV MMYVLLCGYP DATA SEQUENCE PFSAPTDXEV MLKIREGTFT FPEKDWLNVS PQAESLIRRL LTKSPKQRIT DATA SEQUENCE SLQALEHEWF EKQLSSSPRN LL 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.226 176.300 -0.124 0.000 2.045 23 D CA 0.000 54.021 54.000 0.035 0.000 0.868 23 D CB 0.000 40.915 40.800 0.192 0.000 0.688 24 I N 1.575 121.841 120.570 -0.506 0.000 2.248 24 I HA -0.238 3.935 4.170 0.004 0.000 0.248 24 I C 1.208 177.060 176.117 -0.441 0.000 1.107 24 I CA 1.492 62.148 61.300 -1.073 0.000 1.373 24 I CB -0.066 37.185 38.000 -1.249 0.000 1.055 24 I HN 0.117 nan 8.210 nan 0.000 0.418 25 N N 0.651 119.162 118.700 -0.315 0.000 2.520 25 N HA -0.192 4.551 4.740 0.004 0.000 0.185 25 N C 1.563 176.954 175.510 -0.198 0.000 1.068 25 N CA 0.977 53.910 53.050 -0.195 0.000 0.911 25 N CB -0.141 38.255 38.487 -0.152 0.000 0.961 25 N HN 0.647 nan 8.380 nan 0.000 0.446 26 Q N -0.677 118.953 119.800 -0.284 0.000 2.230 26 Q HA -0.082 4.260 4.340 0.004 0.000 0.202 26 Q C 0.694 176.317 176.000 -0.628 0.000 0.963 26 Q CA 1.095 56.603 55.803 -0.491 0.000 0.866 26 Q CB 0.063 28.369 28.738 -0.720 0.000 0.931 26 Q HN 0.538 nan 8.270 nan 0.000 0.452 27 Y N -2.623 117.601 120.300 -0.126 0.000 2.483 27 Y HA 0.204 4.756 4.550 0.004 0.000 0.258 27 Y C -0.125 175.511 175.900 -0.441 0.000 1.083 27 Y CA -0.261 57.715 58.100 -0.206 0.000 1.283 27 Y CB 0.838 39.264 38.460 -0.057 0.000 1.178 27 Y HN -0.083 nan 8.280 nan 0.000 0.515 28 Y N -0.867 119.397 120.300 -0.059 0.000 2.524 28 Y HA 0.467 5.019 4.550 0.005 0.000 0.347 28 Y C -0.119 175.721 175.900 -0.101 0.000 1.005 28 Y CA -1.575 56.481 58.100 -0.073 0.000 1.025 28 Y CB 1.831 40.231 38.460 -0.100 0.000 1.275 28 Y HN -0.360 nan 8.280 nan 0.000 0.460 29 T N 4.649 119.256 114.554 0.088 0.000 2.762 29 T HA 0.394 4.746 4.350 0.004 0.000 0.303 29 T C -0.174 174.558 174.700 0.053 0.000 0.977 29 T CA -0.538 61.583 62.100 0.036 0.000 0.961 29 T CB -0.324 68.553 68.868 0.015 0.000 0.944 29 T HN 0.293 nan 8.240 nan 0.000 0.481 30 L N 4.095 125.329 121.223 0.019 0.000 2.410 30 L HA 0.338 4.680 4.340 0.004 0.000 0.273 30 L C 0.997 177.885 176.870 0.029 0.000 1.152 30 L CA 0.034 54.885 54.840 0.020 0.000 0.855 30 L CB 0.433 42.491 42.059 -0.003 0.000 1.129 30 L HN 0.683 nan 8.230 nan 0.000 0.463 31 E N 2.195 122.418 120.200 0.039 0.000 3.508 31 E HA 0.239 4.592 4.350 0.004 0.000 0.199 31 E C -0.594 176.030 176.600 0.039 0.000 0.811 31 E CA -0.915 55.507 56.400 0.036 0.000 1.314 31 E CB 0.395 30.117 29.700 0.036 0.000 1.856 31 E HN 0.625 nan 8.360 nan 0.000 0.373 32 N N 1.266 119.989 118.700 0.038 0.000 2.508 32 N HA 0.028 4.770 4.740 0.004 0.000 0.264 32 N C -0.604 174.932 175.510 0.044 0.000 1.216 32 N CA 0.116 53.189 53.050 0.038 0.000 0.943 32 N CB 0.330 38.837 38.487 0.034 0.000 1.113 32 N HN 0.112 nan 8.380 nan 0.000 0.447 33 T N 1.234 115.813 114.554 0.042 0.000 2.834 33 T HA 0.202 4.554 4.350 0.004 0.000 0.298 33 T C 1.476 176.201 174.700 0.042 0.000 0.966 33 T CA -0.419 61.707 62.100 0.044 0.000 1.141 33 T CB 0.056 68.948 68.868 0.040 0.000 0.905 33 T HN 0.645 nan 8.240 nan 0.000 0.535 34 I N -0.127 120.471 120.570 0.046 0.000 4.181 34 I HA 0.586 4.758 4.170 0.004 0.000 0.331 34 I C 0.800 176.946 176.117 0.048 0.000 1.312 34 I CA -0.411 60.918 61.300 0.048 0.000 1.146 34 I CB 0.430 38.463 38.000 0.055 0.000 1.074 34 I HN 0.673 nan 8.210 nan 0.000 0.402 35 G N 1.789 110.614 108.800 0.042 0.000 2.488 35 G HA2 0.678 4.640 3.960 0.004 0.000 0.301 35 G HA3 0.678 4.640 3.960 0.004 0.000 0.301 35 G C -1.676 173.237 174.900 0.022 0.000 1.339 35 G CA -0.877 44.244 45.100 0.035 0.000 0.803 35 G HN 0.499 nan 8.290 nan 0.000 0.482 36 R N -1.368 119.135 120.500 0.005 0.000 2.664 36 R HA 0.767 5.110 4.340 0.004 0.000 0.266 36 R C -0.276 175.994 176.300 -0.051 0.000 1.046 36 R CA -0.357 55.735 56.100 -0.014 0.000 0.885 36 R CB 1.144 31.435 30.300 -0.015 0.000 1.254 36 R HN 1.445 nan 8.270 nan 0.000 0.465 37 G N 0.011 108.765 108.800 -0.077 0.000 3.211 37 G HA2 0.369 4.332 3.960 0.004 0.000 0.262 37 G HA3 0.369 4.332 3.960 0.004 0.000 0.262 37 G C -0.047 174.692 174.900 -0.269 0.000 1.352 37 G CA -0.638 44.363 45.100 -0.165 0.000 1.004 37 G HN 0.477 nan 8.290 nan 0.000 0.559 38 S N -0.776 114.600 115.700 -0.541 0.000 2.370 38 S HA -0.125 4.347 4.470 0.004 0.000 0.226 38 S C 1.386 175.663 174.600 -0.538 0.000 1.033 38 S CA 1.631 59.354 58.200 -0.794 0.000 1.011 38 S CB -0.288 61.971 63.200 -1.567 0.000 0.852 38 S HN 0.570 nan 8.310 nan 0.000 0.457 39 W N 1.767 123.049 121.300 -0.030 0.000 3.400 39 W HA 0.505 5.164 4.660 -0.002 0.000 0.347 39 W C 1.201 177.658 176.519 -0.104 0.000 1.218 39 W CA -0.127 57.176 57.345 -0.070 0.000 1.837 39 W CB -0.143 29.286 29.460 -0.051 0.000 1.067 39 W HN 0.468 nan 8.180 nan 0.000 0.701 40 G N 0.456 109.287 108.800 0.051 0.000 2.240 40 G HA2 -0.066 3.896 3.960 0.004 0.000 0.199 40 G HA3 -0.066 3.896 3.960 0.004 0.000 0.199 40 G C -1.330 173.570 174.900 0.001 0.000 1.342 40 G CA -1.015 44.086 45.100 0.002 0.000 1.145 40 G HN 0.039 nan 8.290 nan 0.000 0.477 41 E N -1.107 119.094 120.200 0.001 0.000 2.277 41 E HA 0.602 4.954 4.350 0.004 0.000 0.266 41 E C -1.006 175.614 176.600 0.034 0.000 0.901 41 E CA -0.827 55.583 56.400 0.017 0.000 0.782 41 E CB 2.909 32.623 29.700 0.023 0.000 1.228 41 E HN 0.370 nan 8.360 nan 0.000 0.424 42 V N 2.765 122.705 119.914 0.043 0.000 2.417 42 V HA 0.358 4.480 4.120 0.004 0.000 0.291 42 V C -0.282 175.849 176.094 0.061 0.000 1.024 42 V CA -0.603 61.732 62.300 0.058 0.000 0.861 42 V CB 1.295 33.154 31.823 0.059 0.000 0.985 42 V HN 0.536 nan 8.190 nan 0.000 0.436 43 K N 4.044 124.487 120.400 0.072 0.000 2.318 43 K HA 0.597 4.919 4.320 0.004 0.000 0.249 43 K C -0.803 175.836 176.600 0.064 0.000 0.942 43 K CA -1.013 55.314 56.287 0.068 0.000 0.808 43 K CB 2.301 34.848 32.500 0.077 0.000 1.189 43 K HN 0.404 nan 8.250 nan 0.000 0.428 44 I N 2.143 122.748 120.570 0.059 0.000 2.752 44 I HA -0.037 4.136 4.170 0.004 0.000 0.289 44 I C 0.291 176.444 176.117 0.060 0.000 1.197 44 I CA 0.505 61.841 61.300 0.061 0.000 1.432 44 I CB 0.033 38.067 38.000 0.056 0.000 1.359 44 I HN 0.636 nan 8.210 nan 0.000 0.571 45 A N 7.551 130.411 122.820 0.067 0.000 2.363 45 A HA 0.581 4.903 4.320 0.004 0.000 0.296 45 A C -0.558 177.152 177.584 0.210 0.000 1.237 45 A CA -0.529 51.560 52.037 0.088 0.000 0.773 45 A CB 0.910 19.867 19.000 -0.073 0.000 1.153 45 A HN 0.400 nan 8.150 nan 0.000 0.473 46 V N 3.306 123.337 119.914 0.196 0.000 2.406 46 V HA 0.193 4.315 4.120 0.004 0.000 0.272 46 V C 0.684 176.865 176.094 0.145 0.000 1.043 46 V CA -0.318 62.071 62.300 0.148 0.000 0.915 46 V CB 1.155 33.018 31.823 0.067 0.000 0.988 46 V HN 0.958 nan 8.190 nan 0.000 0.466 47 Q N 4.900 124.736 119.800 0.060 0.000 2.271 47 Q HA 0.132 4.475 4.340 0.004 0.000 0.273 47 Q C 0.008 175.887 176.000 -0.201 0.000 1.051 47 Q CA -0.090 55.542 55.803 -0.285 0.000 0.901 47 Q CB 0.471 29.052 28.738 -0.262 0.000 1.174 47 Q HN 0.597 nan 8.270 nan 0.000 0.385 48 K N 2.483 122.736 120.400 -0.245 0.000 2.436 48 K HA 0.103 4.425 4.320 0.004 0.000 0.275 48 K C 0.823 177.357 176.600 -0.111 0.000 0.999 48 K CA 0.745 56.949 56.287 -0.139 0.000 0.980 48 K CB 0.601 33.018 32.500 -0.138 0.000 0.919 48 K HN 0.992 nan 8.250 nan 0.000 0.484 49 G N 1.123 109.879 108.800 -0.073 0.000 4.526 49 G HA2 -0.426 3.537 3.960 0.004 0.000 0.217 49 G HA3 -0.426 3.537 3.960 0.004 0.000 0.217 49 G C 1.177 176.048 174.900 -0.047 0.000 1.428 49 G CA 0.685 45.753 45.100 -0.054 0.000 0.928 49 G HN 0.673 nan 8.290 nan 0.000 0.639 50 T N -1.324 113.196 114.554 -0.058 0.000 2.951 50 T HA 0.162 4.514 4.350 0.004 0.000 0.268 50 T C 1.567 176.245 174.700 -0.037 0.000 1.073 50 T CA 1.676 63.748 62.100 -0.047 0.000 1.134 50 T CB -0.122 68.712 68.868 -0.057 0.000 0.884 50 T HN 1.225 nan 8.240 nan 0.000 0.479 51 R N 0.105 120.580 120.500 -0.043 0.000 3.953 51 R HA -0.103 4.239 4.340 0.004 0.000 0.340 51 R C -0.216 176.080 176.300 -0.008 0.000 1.195 51 R CA 0.348 56.435 56.100 -0.023 0.000 0.929 51 R CB -3.066 27.225 30.300 -0.014 0.000 1.402 51 R HN 0.586 nan 8.270 nan 0.000 0.540 52 I N 2.277 122.836 120.570 -0.017 0.000 2.598 52 I HA -0.010 4.162 4.170 0.004 0.000 0.284 52 I C 1.057 177.193 176.117 0.031 0.000 1.140 52 I CA 0.273 61.571 61.300 -0.004 0.000 1.420 52 I CB 0.327 38.305 38.000 -0.035 0.000 1.387 52 I HN -0.159 nan 8.210 nan 0.000 0.553 53 R N 7.172 127.698 120.500 0.042 0.000 2.267 53 R HA 0.456 4.798 4.340 0.004 0.000 0.319 53 R C -0.341 176.007 176.300 0.080 0.000 1.067 53 R CA -0.331 55.809 56.100 0.067 0.000 0.936 53 R CB 0.866 31.201 30.300 0.058 0.000 1.006 53 R HN 0.596 nan 8.270 nan 0.000 0.452 54 R N 1.012 121.575 120.500 0.106 0.000 3.029 54 R HA 0.681 5.023 4.340 0.004 0.000 0.239 54 R C -0.973 175.384 176.300 0.096 0.000 1.351 54 R CA -1.065 55.101 56.100 0.110 0.000 1.052 54 R CB 1.603 31.968 30.300 0.109 0.000 1.354 54 R HN 0.559 nan 8.270 nan 0.000 0.499 55 A N 0.423 123.306 122.820 0.105 0.000 2.331 55 A HA 0.739 5.062 4.320 0.004 0.000 0.320 55 A C -1.086 176.539 177.584 0.069 0.000 1.138 55 A CA -0.577 51.511 52.037 0.086 0.000 0.790 55 A CB 1.498 20.556 19.000 0.097 0.000 1.206 55 A HN 0.658 nan 8.150 nan 0.000 0.470 56 A N 2.570 125.425 122.820 0.058 0.000 2.287 56 A HA 0.612 4.935 4.320 0.004 0.000 0.317 56 A C -0.097 177.560 177.584 0.121 0.000 1.220 56 A CA -0.582 51.504 52.037 0.082 0.000 0.835 56 A CB 0.502 19.536 19.000 0.057 0.000 1.180 56 A HN 0.756 nan 8.150 nan 0.000 0.500 57 K N 2.762 123.236 120.400 0.123 0.000 2.262 57 K HA 0.219 4.542 4.320 0.004 0.000 0.282 57 K C -0.421 176.202 176.600 0.038 0.000 1.066 57 K CA -0.272 56.069 56.287 0.090 0.000 0.901 57 K CB 0.483 33.042 32.500 0.100 0.000 1.089 57 K HN 0.668 nan 8.250 nan 0.000 0.476 58 K N 6.150 126.526 120.400 -0.039 0.000 2.264 58 K HA 0.239 4.561 4.320 0.004 0.000 0.277 58 K C -0.925 175.542 176.600 -0.223 0.000 1.067 58 K CA -0.421 55.697 56.287 -0.283 0.000 0.900 58 K CB 0.479 32.846 32.500 -0.222 0.000 1.124 58 K HN 0.546 nan 8.250 nan 0.000 0.469 59 I N 7.905 128.308 120.570 -0.278 0.000 2.354 59 I HA 0.269 4.442 4.170 0.004 0.000 0.286 59 I C -2.046 173.870 176.117 -0.334 0.000 1.007 59 I CA -2.637 58.529 61.300 -0.223 0.000 1.167 59 I CB 1.646 39.551 38.000 -0.159 0.000 1.320 59 I HN 0.496 nan 8.210 nan 0.000 0.458 60 P HA 0.072 nan 4.420 nan 0.000 0.268 60 P C 0.006 176.994 177.300 -0.520 0.000 1.204 60 P CA -0.197 62.605 63.100 -0.497 0.000 0.768 60 P CB 0.963 32.154 31.700 -0.848 0.000 0.842 61 K N 2.187 122.385 120.400 -0.337 0.000 2.280 61 K HA -0.160 4.162 4.320 0.004 0.000 0.202 61 K C 1.825 178.308 176.600 -0.195 0.000 1.047 61 K CA 1.537 57.664 56.287 -0.266 0.000 0.942 61 K CB -0.518 31.894 32.500 -0.147 0.000 0.739 61 K HN 0.595 nan 8.250 nan 0.000 0.457 62 Y N -2.127 118.122 120.300 -0.084 0.000 2.421 62 Y HA -0.116 4.436 4.550 0.003 0.000 0.292 62 Y C 2.098 177.966 175.900 -0.053 0.000 1.136 62 Y CA 0.799 58.865 58.100 -0.056 0.000 1.255 62 Y CB -1.480 36.966 38.460 -0.024 0.000 0.991 62 Y HN -0.007 nan 8.280 nan 0.000 0.552 63 F N 0.720 120.511 119.950 -0.265 0.000 2.615 63 F HA 0.405 4.934 4.527 0.004 0.000 0.297 63 F C 1.035 176.686 175.800 -0.248 0.000 1.124 63 F CA 0.285 58.233 58.000 -0.086 0.000 1.451 63 F CB -0.699 38.243 39.000 -0.097 0.000 1.103 63 F HN -0.012 nan 8.300 nan 0.000 0.569 64 V N 1.454 121.165 119.914 -0.338 0.000 2.356 64 V HA 0.128 4.251 4.120 0.004 0.000 0.258 64 V C 0.637 176.584 176.094 -0.245 0.000 1.065 64 V CA -0.271 61.774 62.300 -0.425 0.000 0.935 64 V CB 0.048 31.536 31.823 -0.559 0.000 1.061 64 V HN 0.663 nan 8.190 nan 0.000 0.484 65 E N 2.083 122.146 120.200 -0.228 0.000 2.051 65 E HA -0.054 4.299 4.350 0.004 0.000 0.189 65 E C 0.629 177.175 176.600 -0.090 0.000 0.979 65 E CA 0.691 57.020 56.400 -0.119 0.000 0.803 65 E CB 0.298 29.945 29.700 -0.088 0.000 0.761 65 E HN 0.662 nan 8.360 nan 0.000 0.451 66 D N -0.013 120.327 120.400 -0.099 0.000 2.414 66 D HA 0.081 4.724 4.640 0.004 0.000 0.232 66 D C 0.741 177.025 176.300 -0.027 0.000 1.070 66 D CA -0.221 53.749 54.000 -0.050 0.000 0.839 66 D CB 1.867 42.647 40.800 -0.032 0.000 1.079 66 D HN -0.195 nan 8.370 nan 0.000 0.521 67 V N 3.673 123.577 119.914 -0.016 0.000 2.358 67 V HA -0.177 3.945 4.120 0.004 0.000 0.246 67 V C 1.683 177.823 176.094 0.077 0.000 1.047 67 V CA 1.459 63.776 62.300 0.027 0.000 1.035 67 V CB -0.192 31.634 31.823 0.004 0.000 0.658 67 V HN 0.563 nan 8.190 nan 0.000 0.452 68 D N -0.021 120.399 120.400 0.032 0.000 2.117 68 D HA -0.144 4.499 4.640 0.004 0.000 0.197 68 D C 2.358 178.666 176.300 0.014 0.000 0.987 68 D CA 1.094 55.105 54.000 0.019 0.000 0.829 68 D CB -0.262 40.539 40.800 0.003 0.000 0.961 68 D HN 0.378 nan 8.370 nan 0.000 0.460 69 R N -0.270 120.241 120.500 0.018 0.000 2.081 69 R HA -0.106 4.237 4.340 0.004 0.000 0.235 69 R C 2.310 178.620 176.300 0.017 0.000 1.131 69 R CA 0.683 56.787 56.100 0.007 0.000 0.960 69 R CB -0.472 29.828 30.300 0.001 0.000 0.856 69 R HN 0.169 nan 8.270 nan 0.000 0.436 70 F N 2.186 122.076 119.950 -0.101 0.000 2.102 70 F HA -0.194 4.335 4.527 0.005 0.000 0.298 70 F C 1.978 177.732 175.800 -0.077 0.000 1.105 70 F CA 1.576 59.509 58.000 -0.112 0.000 1.239 70 F CB -0.039 38.874 39.000 -0.144 0.000 0.991 70 F HN -0.182 nan 8.300 nan 0.000 0.474 71 K N -0.326 120.040 120.400 -0.057 0.000 2.063 71 K HA -0.293 4.030 4.320 0.004 0.000 0.208 71 K C 2.130 178.622 176.600 -0.180 0.000 1.048 71 K CA 1.884 58.091 56.287 -0.134 0.000 0.928 71 K CB -0.405 32.080 32.500 -0.025 0.000 0.713 71 K HN 0.288 nan 8.250 nan 0.000 0.442 72 Q N 1.344 121.071 119.800 -0.123 0.000 2.084 72 Q HA -0.205 4.138 4.340 0.004 0.000 0.202 72 Q C 1.914 177.828 176.000 -0.143 0.000 0.978 72 Q CA 1.790 57.528 55.803 -0.108 0.000 0.844 72 Q CB -0.041 28.660 28.738 -0.063 0.000 0.898 72 Q HN 0.327 nan 8.270 nan 0.000 0.426 73 E N -0.576 119.517 120.200 -0.179 0.000 2.058 73 E HA -0.215 4.138 4.350 0.004 0.000 0.194 73 E C 1.618 178.068 176.600 -0.249 0.000 0.997 73 E CA 1.520 57.813 56.400 -0.178 0.000 0.801 73 E CB -0.105 29.477 29.700 -0.198 0.000 0.746 73 E HN 0.391 nan 8.360 nan 0.000 0.450 74 I N 1.847 122.181 120.570 -0.393 0.000 2.179 74 I HA -0.218 3.954 4.170 0.004 0.000 0.242 74 I C 2.359 178.331 176.117 -0.242 0.000 1.088 74 I CA 1.238 62.326 61.300 -0.352 0.000 1.357 74 I CB -1.427 36.312 38.000 -0.436 0.000 1.051 74 I HN 0.171 nan 8.210 nan 0.000 0.409 75 E N 0.709 120.785 120.200 -0.207 0.000 2.077 75 E HA -0.173 4.179 4.350 0.004 0.000 0.193 75 E C 2.419 178.919 176.600 -0.166 0.000 0.989 75 E CA 1.071 57.376 56.400 -0.159 0.000 0.800 75 E CB -0.369 29.255 29.700 -0.125 0.000 0.746 75 E HN 0.481 nan 8.360 nan 0.000 0.452 76 I N 0.853 121.319 120.570 -0.174 0.000 2.118 76 I HA -0.330 3.843 4.170 0.004 0.000 0.241 76 I C 2.682 178.605 176.117 -0.324 0.000 1.070 76 I CA 1.262 62.444 61.300 -0.197 0.000 1.327 76 I CB -0.311 37.607 38.000 -0.137 0.000 1.034 76 I HN 0.097 nan 8.210 nan 0.000 0.405 77 M N -0.004 119.358 119.600 -0.397 0.000 2.082 77 M HA -0.280 4.202 4.480 0.004 0.000 0.258 77 M C 2.324 178.434 176.300 -0.317 0.000 1.069 77 M CA 1.920 56.924 55.300 -0.493 0.000 1.102 77 M CB -0.525 31.870 32.600 -0.341 0.000 1.336 77 M HN 0.108 nan 8.290 nan 0.000 0.404 78 K N 0.100 120.366 120.400 -0.225 0.000 2.209 78 K HA -0.117 4.206 4.320 0.004 0.000 0.204 78 K C 1.931 178.452 176.600 -0.131 0.000 1.048 78 K CA 1.683 57.873 56.287 -0.162 0.000 0.940 78 K CB -0.132 32.287 32.500 -0.134 0.000 0.729 78 K HN 0.388 nan 8.250 nan 0.000 0.451 79 S N -0.003 115.615 115.700 -0.137 0.000 2.603 79 S HA 0.078 4.550 4.470 0.004 0.000 0.220 79 S C 0.530 175.110 174.600 -0.032 0.000 0.967 79 S CA -0.166 57.981 58.200 -0.088 0.000 0.920 79 S CB -0.130 63.010 63.200 -0.101 0.000 0.773 79 S HN 0.047 nan 8.310 nan 0.000 0.529 80 L N 1.676 122.869 121.223 -0.050 0.000 2.317 80 L HA 0.653 4.996 4.340 0.004 0.000 0.281 80 L C -0.932 175.954 176.870 0.026 0.000 1.024 80 L CA -0.646 54.249 54.840 0.093 0.000 0.810 80 L CB 1.569 43.630 42.059 0.005 0.000 1.240 80 L HN 0.060 nan 8.230 nan 0.000 0.427 81 D N 1.745 122.180 120.400 0.058 0.000 2.336 81 D HA 0.310 4.952 4.640 0.004 0.000 0.248 81 D C -1.214 174.896 176.300 -0.316 0.000 1.326 81 D CA -0.158 53.788 54.000 -0.089 0.000 0.973 81 D CB 0.682 41.477 40.800 -0.009 0.000 1.255 81 D HN 0.462 nan 8.370 nan 0.000 0.558 82 H N 3.060 121.860 119.070 -0.451 0.000 3.038 82 H HA 0.274 4.833 4.556 0.004 0.000 0.362 82 H C -2.275 172.904 175.328 -0.248 0.000 1.167 82 H CA -1.552 54.178 56.048 -0.531 0.000 1.197 82 H CB 2.426 31.628 29.762 -0.934 0.000 1.840 82 H HN 0.105 nan 8.280 nan 0.000 0.540 83 P HA -0.043 nan 4.420 nan 0.000 0.221 83 P C 0.033 177.328 177.300 -0.009 0.000 1.145 83 P CA 1.311 64.277 63.100 -0.224 0.000 0.795 83 P CB 0.268 31.793 31.700 -0.292 0.000 0.775 84 N N -1.267 117.572 118.700 0.232 0.000 2.238 84 N HA 0.222 4.964 4.740 0.004 0.000 0.222 84 N C -0.147 175.485 175.510 0.203 0.000 1.133 84 N CA -0.074 53.119 53.050 0.239 0.000 0.854 84 N CB 0.240 38.884 38.487 0.262 0.000 1.041 84 N HN 0.131 nan 8.380 nan 0.000 0.510 85 I N 0.651 121.319 120.570 0.164 0.000 2.498 85 I HA 0.292 4.464 4.170 0.004 0.000 0.290 85 I C -0.473 175.692 176.117 0.080 0.000 1.032 85 I CA -1.205 60.182 61.300 0.144 0.000 1.073 85 I CB 2.068 40.161 38.000 0.155 0.000 1.251 85 I HN -0.077 nan 8.210 nan 0.000 0.426 86 I N 5.804 126.437 120.570 0.104 0.000 2.775 86 I HA -0.015 4.157 4.170 0.004 0.000 0.290 86 I C 0.684 176.774 176.117 -0.045 0.000 1.203 86 I CA 0.571 61.898 61.300 0.044 0.000 1.433 86 I CB 0.197 38.242 38.000 0.076 0.000 1.354 86 I HN 0.544 nan 8.210 nan 0.000 0.579 87 R N 6.711 127.126 120.500 -0.140 0.000 2.265 87 R HA 0.391 4.733 4.340 0.004 0.000 0.314 87 R C -1.217 174.846 176.300 -0.395 0.000 1.053 87 R CA -0.812 55.096 56.100 -0.321 0.000 0.931 87 R CB 0.667 30.668 30.300 -0.498 0.000 1.024 87 R HN 0.598 nan 8.270 nan 0.000 0.457 88 L N 6.141 127.181 121.223 -0.306 0.000 2.261 88 L HA 0.207 4.549 4.340 0.004 0.000 0.289 88 L C -0.527 176.201 176.870 -0.236 0.000 1.059 88 L CA 0.121 54.839 54.840 -0.203 0.000 0.816 88 L CB 0.670 42.649 42.059 -0.134 0.000 1.191 88 L HN 0.727 nan 8.230 nan 0.000 0.431 89 Y N 3.038 123.343 120.300 0.008 0.000 2.176 89 Y HA 0.085 4.638 4.550 0.004 0.000 0.291 89 Y C 0.852 176.745 175.900 -0.012 0.000 1.122 89 Y CA 0.979 59.090 58.100 0.017 0.000 1.128 89 Y CB 0.155 38.656 38.460 0.069 0.000 1.005 89 Y HN 0.669 nan 8.280 nan 0.000 0.509 90 E N -1.560 118.723 120.200 0.138 0.000 2.409 90 E HA 0.423 4.775 4.350 0.004 0.000 0.280 90 E C -1.308 175.264 176.600 -0.047 0.000 1.079 90 E CA -0.876 55.514 56.400 -0.017 0.000 0.840 90 E CB 1.773 31.424 29.700 -0.082 0.000 1.309 90 E HN -0.011 nan 8.360 nan 0.000 0.447 91 T N -1.095 113.353 114.554 -0.176 0.000 2.908 91 T HA 0.768 5.121 4.350 0.004 0.000 0.290 91 T C -0.859 173.655 174.700 -0.310 0.000 1.034 91 T CA -0.628 61.421 62.100 -0.085 0.000 1.010 91 T CB 0.788 69.653 68.868 -0.006 0.000 1.068 91 T HN 0.353 nan 8.240 nan 0.000 0.481 92 F N -0.150 119.883 119.950 0.138 0.000 2.620 92 F HA 0.761 5.290 4.527 0.003 0.000 0.320 92 F C 0.160 176.091 175.800 0.218 0.000 1.069 92 F CA -0.886 57.206 58.000 0.153 0.000 0.953 92 F CB 2.512 41.582 39.000 0.117 0.000 1.322 92 F HN 0.800 nan 8.300 nan 0.000 0.479 93 E N 1.222 121.656 120.200 0.389 0.000 2.343 93 E HA 0.328 4.680 4.350 0.004 0.000 0.286 93 E C -2.010 174.729 176.600 0.231 0.000 0.915 93 E CA -0.631 55.929 56.400 0.266 0.000 0.784 93 E CB 1.734 31.531 29.700 0.160 0.000 1.251 93 E HN 0.666 nan 8.360 nan 0.000 0.407 94 D N 1.865 122.390 120.400 0.208 0.000 2.784 94 D HA 0.292 4.934 4.640 0.004 0.000 0.256 94 D C 1.012 177.372 176.300 0.099 0.000 1.129 94 D CA 0.231 54.323 54.000 0.154 0.000 1.102 94 D CB -0.401 40.502 40.800 0.172 0.000 1.330 94 D HN 0.415 nan 8.370 nan 0.000 0.626 95 N N -1.208 117.540 118.700 0.081 0.000 2.104 95 N HA -0.147 4.595 4.740 0.004 0.000 0.190 95 N C 1.745 177.281 175.510 0.043 0.000 1.024 95 N CA 3.133 56.217 53.050 0.056 0.000 0.853 95 N CB -1.180 37.339 38.487 0.053 0.000 1.008 95 N HN 0.715 nan 8.380 nan 0.000 0.424 96 T N -5.009 109.573 114.554 0.046 0.000 3.000 96 T HA 0.199 4.551 4.350 0.004 0.000 0.248 96 T C -0.256 174.420 174.700 -0.040 0.000 1.034 96 T CA 0.242 62.355 62.100 0.023 0.000 1.060 96 T CB 0.285 69.181 68.868 0.047 0.000 0.983 96 T HN 0.409 nan 8.240 nan 0.000 0.482 97 D N 0.521 120.898 120.400 -0.039 0.000 2.547 97 D HA 0.549 5.192 4.640 0.004 0.000 0.231 97 D C -1.058 175.165 176.300 -0.127 0.000 1.099 97 D CA -0.598 53.300 54.000 -0.171 0.000 0.901 97 D CB 2.671 43.280 40.800 -0.318 0.000 1.478 97 D HN 0.237 nan 8.370 nan 0.000 0.471 98 I N 1.065 121.504 120.570 -0.218 0.000 2.441 98 I HA 0.276 4.448 4.170 0.004 0.000 0.295 98 I C -0.991 175.026 176.117 -0.167 0.000 0.994 98 I CA -0.719 60.546 61.300 -0.058 0.000 1.144 98 I CB 1.126 39.133 38.000 0.011 0.000 1.314 98 I HN 0.172 nan 8.210 nan 0.000 0.445 99 Y N 5.867 126.253 120.300 0.143 0.000 2.335 99 Y HA 0.560 5.113 4.550 0.006 0.000 0.338 99 Y C -0.416 175.577 175.900 0.155 0.000 0.977 99 Y CA -0.748 57.437 58.100 0.141 0.000 1.114 99 Y CB 1.454 40.005 38.460 0.151 0.000 1.182 99 Y HN 0.240 nan 8.280 nan 0.000 0.463 100 L N 4.938 126.303 121.223 0.238 0.000 2.280 100 L HA 0.517 4.859 4.340 0.004 0.000 0.287 100 L C -0.838 176.123 176.870 0.152 0.000 1.023 100 L CA -1.019 53.923 54.840 0.170 0.000 0.819 100 L CB 1.105 43.240 42.059 0.126 0.000 1.212 100 L HN 0.340 nan 8.230 nan 0.000 0.420 101 V N 5.028 125.029 119.914 0.144 0.000 2.364 101 V HA 0.449 4.571 4.120 0.004 0.000 0.272 101 V C 0.329 176.556 176.094 0.221 0.000 1.036 101 V CA 0.010 62.376 62.300 0.111 0.000 0.880 101 V CB 1.266 33.093 31.823 0.007 0.000 0.991 101 V HN 0.762 nan 8.190 nan 0.000 0.460 102 M N 2.430 122.164 119.600 0.223 0.000 2.719 102 M HA 0.503 4.986 4.480 0.004 0.000 0.291 102 M C -0.196 176.305 176.300 0.335 0.000 1.264 102 M CA -0.811 54.626 55.300 0.228 0.000 0.811 102 M CB 2.262 34.926 32.600 0.107 0.000 1.756 102 M HN 0.461 nan 8.290 nan 0.000 0.464 103 E N 1.364 121.736 120.200 0.287 0.000 2.442 103 E HA 0.081 4.433 4.350 0.004 0.000 0.262 103 E C -1.168 175.546 176.600 0.191 0.000 1.004 103 E CA -0.146 56.440 56.400 0.311 0.000 0.928 103 E CB 0.677 30.484 29.700 0.178 0.000 0.937 103 E HN 0.243 nan 8.360 nan 0.000 0.446 104 L N 4.176 125.501 121.223 0.170 0.000 2.290 104 L HA 0.176 4.519 4.340 0.004 0.000 0.284 104 L C -1.081 175.858 176.870 0.115 0.000 1.078 104 L CA -0.197 54.718 54.840 0.125 0.000 0.815 104 L CB 0.585 42.708 42.059 0.107 0.000 1.162 104 L HN 0.553 nan 8.230 nan 0.000 0.435 105 C N 3.411 122.776 119.300 0.109 0.000 2.281 105 C HA 0.513 4.975 4.460 0.004 0.000 0.325 105 C C 1.440 176.499 174.990 0.115 0.000 1.282 105 C CA -0.010 59.078 59.018 0.116 0.000 1.640 105 C CB 0.546 28.357 27.740 0.118 0.000 2.288 105 C HN 0.936 nan 8.230 nan 0.000 0.507 106 T N -1.400 113.223 114.554 0.115 0.000 3.044 106 T HA 0.125 4.478 4.350 0.004 0.000 0.260 106 T C 1.416 176.180 174.700 0.107 0.000 1.019 106 T CA 0.692 62.851 62.100 0.098 0.000 0.921 106 T CB 0.162 69.076 68.868 0.076 0.000 1.053 106 T HN 0.746 nan 8.240 nan 0.000 0.533 107 G N 0.799 109.691 108.800 0.153 0.000 2.985 107 G HA2 0.499 4.461 3.960 0.004 0.000 0.209 107 G HA3 0.499 4.461 3.960 0.004 0.000 0.209 107 G C 0.923 175.957 174.900 0.223 0.000 1.165 107 G CA 0.010 45.210 45.100 0.167 0.000 0.776 107 G HN 1.060 nan 8.290 nan 0.000 0.541 108 G N -0.268 108.670 108.800 0.230 0.000 2.757 108 G HA2 -0.154 3.809 3.960 0.004 0.000 0.638 108 G HA3 -0.154 3.809 3.960 0.004 0.000 0.638 108 G C -0.543 174.558 174.900 0.335 0.000 1.344 108 G CA -0.670 44.574 45.100 0.240 0.000 0.855 108 G HN 0.387 nan 8.290 nan 0.000 0.537 109 E N -0.264 120.108 120.200 0.286 0.000 2.313 109 E HA 0.350 4.703 4.350 0.004 0.000 0.276 109 E C 1.375 178.183 176.600 0.346 0.000 1.031 109 E CA -0.653 55.913 56.400 0.277 0.000 0.857 109 E CB 1.589 31.459 29.700 0.283 0.000 1.040 109 E HN 0.500 nan 8.360 nan 0.000 0.408 110 L N 4.418 125.769 121.223 0.214 0.000 2.079 110 L HA -0.173 4.169 4.340 0.004 0.000 0.210 110 L C 1.698 178.734 176.870 0.277 0.000 1.081 110 L CA 1.659 56.621 54.840 0.202 0.000 0.752 110 L CB -0.536 41.513 42.059 -0.017 0.000 0.896 110 L HN 0.690 nan 8.230 nan 0.000 0.433 111 F N 0.549 120.588 119.950 0.148 0.000 2.065 111 F HA -0.265 4.266 4.527 0.005 0.000 0.298 111 F C 2.587 178.505 175.800 0.197 0.000 1.112 111 F CA 2.257 60.344 58.000 0.145 0.000 1.212 111 F CB -0.446 38.616 39.000 0.104 0.000 0.975 111 F HN 0.269 nan 8.300 nan 0.000 0.476 112 E N 0.596 120.952 120.200 0.261 0.000 2.097 112 E HA -0.302 4.050 4.350 0.004 0.000 0.196 112 E C 2.414 179.153 176.600 0.231 0.000 1.000 112 E CA 1.537 58.080 56.400 0.237 0.000 0.804 112 E CB -0.347 29.497 29.700 0.240 0.000 0.740 112 E HN 0.346 nan 8.360 nan 0.000 0.454 113 R N -0.074 120.570 120.500 0.239 0.000 2.081 113 R HA -0.079 4.263 4.340 0.004 0.000 0.235 113 R C 2.510 178.959 176.300 0.248 0.000 1.131 113 R CA 1.318 57.572 56.100 0.258 0.000 0.960 113 R CB -0.450 30.102 30.300 0.421 0.000 0.856 113 R HN 0.058 nan 8.270 nan 0.000 0.436 114 V N -0.506 119.567 119.914 0.265 0.000 2.343 114 V HA -0.214 3.908 4.120 0.004 0.000 0.247 114 V C 2.203 178.294 176.094 -0.004 0.000 1.051 114 V CA 1.710 64.172 62.300 0.270 0.000 1.036 114 V CB -0.314 31.596 31.823 0.144 0.000 0.654 114 V HN 0.169 nan 8.190 nan 0.000 0.451 115 V N -0.167 119.606 119.914 -0.236 0.000 2.343 115 V HA -0.291 3.831 4.120 0.004 0.000 0.247 115 V C 2.210 178.072 176.094 -0.387 0.000 1.051 115 V CA 2.451 64.508 62.300 -0.406 0.000 1.036 115 V CB -0.776 30.645 31.823 -0.671 0.000 0.654 115 V HN 0.673 nan 8.190 nan 0.000 0.451 116 H N -1.241 117.762 119.070 -0.113 0.000 2.547 116 H HA 0.095 4.653 4.556 0.004 0.000 0.272 116 H C 2.164 177.416 175.328 -0.126 0.000 0.971 116 H CA 0.894 56.886 56.048 -0.093 0.000 1.245 116 H CB 0.223 29.945 29.762 -0.066 0.000 1.440 116 H HN 0.266 nan 8.280 nan 0.000 0.540 117 K N 0.149 120.490 120.400 -0.099 0.000 2.202 117 K HA 0.005 4.327 4.320 0.004 0.000 0.201 117 K C 1.827 178.266 176.600 -0.269 0.000 1.051 117 K CA 1.224 57.348 56.287 -0.273 0.000 0.977 117 K CB 0.317 32.463 32.500 -0.589 0.000 0.792 117 K HN 0.225 nan 8.250 nan 0.000 0.469 118 R N -1.037 119.357 120.500 -0.176 0.000 1.247 118 R HA -0.196 4.146 4.340 0.004 0.000 0.031 118 R C 0.401 176.681 176.300 -0.035 0.000 0.958 118 R CA 1.971 58.025 56.100 -0.077 0.000 1.979 118 R CB -2.475 27.779 30.300 -0.076 0.000 0.185 118 R HN 0.081 nan 8.270 nan 0.000 0.728 119 V N 1.128 120.960 119.914 -0.136 0.000 2.378 119 V HA 0.732 4.854 4.120 0.004 0.000 0.288 119 V C -0.338 175.673 176.094 -0.138 0.000 1.016 119 V CA -0.678 61.573 62.300 -0.083 0.000 0.840 119 V CB 1.433 33.180 31.823 -0.126 0.000 0.994 119 V HN 0.473 nan 8.190 nan 0.000 0.431 120 F N 3.590 123.485 119.950 -0.091 0.000 2.404 120 F HA 0.541 5.070 4.527 0.004 0.000 0.339 120 F C 1.213 176.980 175.800 -0.056 0.000 1.105 120 F CA -0.768 57.202 58.000 -0.050 0.000 1.087 120 F CB 1.048 40.042 39.000 -0.010 0.000 1.143 120 F HN 0.347 nan 8.300 nan 0.000 0.491 121 R N 2.396 122.955 120.500 0.099 0.000 2.698 121 R HA -0.022 4.321 4.340 0.004 0.000 0.266 121 R C 0.980 177.343 176.300 0.105 0.000 1.026 121 R CA -0.092 56.040 56.100 0.054 0.000 1.102 121 R CB 0.385 30.695 30.300 0.017 0.000 0.978 121 R HN 0.807 nan 8.270 nan 0.000 0.436 122 E N 0.979 121.229 120.200 0.084 0.000 2.118 122 E HA -0.210 4.142 4.350 0.004 0.000 0.195 122 E C 1.925 178.547 176.600 0.036 0.000 0.992 122 E CA 1.929 58.424 56.400 0.158 0.000 0.804 122 E CB 0.085 29.908 29.700 0.205 0.000 0.741 122 E HN 0.685 nan 8.360 nan 0.000 0.458 123 S N 1.066 116.750 115.700 -0.028 0.000 2.383 123 S HA -0.157 4.316 4.470 0.004 0.000 0.227 123 S C 1.524 176.100 174.600 -0.041 0.000 1.026 123 S CA 1.121 59.263 58.200 -0.097 0.000 0.981 123 S CB -0.088 63.072 63.200 -0.067 0.000 0.818 123 S HN 0.110 nan 8.310 nan 0.000 0.472 124 D N 2.433 122.864 120.400 0.051 0.000 2.117 124 D HA 0.093 4.736 4.640 0.004 0.000 0.198 124 D C 2.305 178.675 176.300 0.117 0.000 0.982 124 D CA 1.381 55.455 54.000 0.123 0.000 0.828 124 D CB -0.663 40.277 40.800 0.232 0.000 0.967 124 D HN 0.554 nan 8.370 nan 0.000 0.464 125 A N 1.173 124.072 122.820 0.131 0.000 1.933 125 A HA -0.053 4.269 4.320 0.004 0.000 0.218 125 A C 2.313 179.996 177.584 0.164 0.000 1.175 125 A CA 2.089 54.189 52.037 0.106 0.000 0.628 125 A CB -0.575 18.558 19.000 0.222 0.000 0.814 125 A HN 0.236 nan 8.150 nan 0.000 0.444 126 A N -0.325 122.454 122.820 -0.069 0.000 1.898 126 A HA -0.148 4.175 4.320 0.004 0.000 0.216 126 A C 2.254 179.870 177.584 0.054 0.000 1.181 126 A CA 1.622 53.442 52.037 -0.361 0.000 0.620 126 A CB -0.520 17.883 19.000 -0.994 0.000 0.819 126 A HN 0.545 nan 8.150 nan 0.000 0.442 127 R N -0.244 120.265 120.500 0.015 0.000 2.083 127 R HA -0.133 4.209 4.340 0.004 0.000 0.237 127 R C 1.962 178.296 176.300 0.057 0.000 1.137 127 R CA 1.933 58.062 56.100 0.049 0.000 0.951 127 R CB -0.423 29.910 30.300 0.055 0.000 0.851 127 R HN 0.554 nan 8.270 nan 0.000 0.434 128 I N 0.507 121.102 120.570 0.041 0.000 2.142 128 I HA -0.311 3.861 4.170 0.004 0.000 0.240 128 I C 2.366 178.443 176.117 -0.066 0.000 1.078 128 I CA 1.120 62.389 61.300 -0.051 0.000 1.343 128 I CB -0.188 37.727 38.000 -0.141 0.000 1.046 128 I HN 0.223 nan 8.210 nan 0.000 0.405 129 M N 0.287 119.934 119.600 0.078 0.000 2.213 129 M HA -0.205 4.278 4.480 0.004 0.000 0.263 129 M C 2.240 178.642 176.300 0.171 0.000 1.062 129 M CA 1.551 56.958 55.300 0.178 0.000 1.105 129 M CB -1.193 31.679 32.600 0.454 0.000 1.385 129 M HN 0.188 nan 8.290 nan 0.000 0.417 130 K N 0.509 120.999 120.400 0.150 0.000 2.063 130 K HA -0.204 4.118 4.320 0.004 0.000 0.208 130 K C 1.382 177.918 176.600 -0.106 0.000 1.048 130 K CA 1.796 57.975 56.287 -0.180 0.000 0.928 130 K CB 0.060 32.431 32.500 -0.216 0.000 0.713 130 K HN 0.158 nan 8.250 nan 0.000 0.442 131 D N 0.090 120.457 120.400 -0.054 0.000 2.117 131 D HA -0.128 4.514 4.640 0.004 0.000 0.198 131 D C 1.955 178.231 176.300 -0.040 0.000 0.982 131 D CA 0.989 54.973 54.000 -0.027 0.000 0.828 131 D CB -0.215 40.564 40.800 -0.034 0.000 0.967 131 D HN 0.024 nan 8.370 nan 0.000 0.464 132 V N 0.939 120.761 119.914 -0.154 0.000 2.255 132 V HA -0.227 3.895 4.120 0.004 0.000 0.247 132 V C 2.615 178.686 176.094 -0.038 0.000 1.051 132 V CA 1.323 63.513 62.300 -0.184 0.000 1.018 132 V CB -0.530 31.077 31.823 -0.362 0.000 0.641 132 V HN 0.203 nan 8.190 nan 0.000 0.445 133 L N -0.352 120.851 121.223 -0.034 0.000 2.141 133 L HA -0.128 4.214 4.340 0.004 0.000 0.209 133 L C 2.618 179.462 176.870 -0.042 0.000 1.094 133 L CA 1.373 56.200 54.840 -0.020 0.000 0.763 133 L CB -0.586 41.478 42.059 0.009 0.000 0.908 133 L HN 0.300 nan 8.230 nan 0.000 0.437 134 S N 0.113 115.791 115.700 -0.037 0.000 2.356 134 S HA -0.200 4.272 4.470 0.004 0.000 0.223 134 S C 2.232 176.749 174.600 -0.138 0.000 1.032 134 S CA 1.318 59.521 58.200 0.005 0.000 1.005 134 S CB -0.318 62.952 63.200 0.117 0.000 0.867 134 S HN 0.511 nan 8.310 nan 0.000 0.449 135 A N 1.115 123.851 122.820 -0.140 0.000 1.902 135 A HA -0.062 4.261 4.320 0.004 0.000 0.217 135 A C 2.352 179.873 177.584 -0.105 0.000 1.181 135 A CA 1.631 53.529 52.037 -0.232 0.000 0.623 135 A CB -0.920 18.088 19.000 0.012 0.000 0.818 135 A HN 0.348 nan 8.150 nan 0.000 0.443 136 V N -0.146 119.717 119.914 -0.085 0.000 2.307 136 V HA -0.232 3.891 4.120 0.004 0.000 0.245 136 V C 3.066 178.981 176.094 -0.299 0.000 1.045 136 V CA 1.900 64.085 62.300 -0.192 0.000 1.024 136 V CB -1.351 30.354 31.823 -0.197 0.000 0.651 136 V HN 0.614 nan 8.190 nan 0.000 0.449 137 A N -0.816 121.912 122.820 -0.154 0.000 1.908 137 A HA -0.302 4.021 4.320 0.004 0.000 0.218 137 A C 2.170 179.762 177.584 0.014 0.000 1.181 137 A CA 2.316 54.320 52.037 -0.055 0.000 0.627 137 A CB -0.828 18.180 19.000 0.014 0.000 0.818 137 A HN 0.657 nan 8.150 nan 0.000 0.445 138 Y N 0.133 120.359 120.300 -0.123 0.000 2.114 138 Y HA -0.307 4.245 4.550 0.003 0.000 0.284 138 Y C 2.689 178.584 175.900 -0.008 0.000 1.143 138 Y CA 1.726 59.774 58.100 -0.087 0.000 1.135 138 Y CB -0.858 37.423 38.460 -0.298 0.000 0.980 138 Y HN 0.384 nan 8.280 nan 0.000 0.499 139 C N 0.233 119.585 119.300 0.088 0.000 2.398 139 C HA -0.267 4.195 4.460 0.004 0.000 0.276 139 C C 2.575 177.665 174.990 0.167 0.000 1.222 139 C CA 1.847 60.942 59.018 0.129 0.000 1.746 139 C CB -1.674 26.239 27.740 0.289 0.000 2.039 139 C HN 0.665 nan 8.230 nan 0.000 0.470 140 H N 0.077 119.202 119.070 0.091 0.000 2.423 140 H HA -0.110 4.449 4.556 0.004 0.000 0.297 140 H C 2.217 177.577 175.328 0.053 0.000 1.075 140 H CA 0.960 57.110 56.048 0.169 0.000 1.342 140 H CB -0.040 29.839 29.762 0.196 0.000 1.395 140 H HN 0.533 nan 8.280 nan 0.000 0.530 141 K N 0.703 121.145 120.400 0.070 0.000 2.209 141 K HA -0.071 4.251 4.320 0.004 0.000 0.204 141 K C 1.173 177.687 176.600 -0.143 0.000 1.048 141 K CA 0.731 56.990 56.287 -0.046 0.000 0.940 141 K CB 0.195 32.634 32.500 -0.102 0.000 0.729 141 K HN 0.274 nan 8.250 nan 0.000 0.451 142 L N 1.122 122.215 121.223 -0.217 0.000 2.791 142 L HA 0.122 4.464 4.340 0.004 0.000 0.239 142 L C -0.485 176.219 176.870 -0.277 0.000 1.203 142 L CA -0.315 54.377 54.840 -0.245 0.000 1.002 142 L CB -0.186 41.694 42.059 -0.300 0.000 1.295 142 L HN 0.213 nan 8.230 nan 0.000 0.504 143 N N 0.076 118.559 118.700 -0.362 0.000 2.727 143 N HA -0.148 4.594 4.740 0.004 0.000 0.249 143 N C -0.626 174.384 175.510 -0.834 0.000 1.048 143 N CA 0.491 52.961 53.050 -0.966 0.000 0.714 143 N CB -1.404 36.543 38.487 -0.901 0.000 0.959 143 N HN 0.072 nan 8.380 nan 0.000 0.544 144 V N 0.008 119.815 119.914 -0.179 0.000 2.409 144 V HA 0.739 4.861 4.120 0.004 0.000 0.291 144 V C 0.394 176.783 176.094 0.492 0.000 1.020 144 V CA -0.902 61.474 62.300 0.126 0.000 0.848 144 V CB 1.836 33.734 31.823 0.124 0.000 0.990 144 V HN 0.358 nan 8.190 nan 0.000 0.430 145 A N 2.784 125.922 122.820 0.530 0.000 2.292 145 A HA 0.485 4.807 4.320 0.004 0.000 0.319 145 A C 0.754 178.552 177.584 0.357 0.000 1.206 145 A CA -0.352 51.956 52.037 0.452 0.000 0.835 145 A CB 0.405 19.566 19.000 0.268 0.000 1.164 145 A HN 0.988 nan 8.150 nan 0.000 0.505 146 H N 2.213 121.452 119.070 0.281 0.000 2.317 146 H HA -0.033 4.526 4.556 0.005 0.000 0.304 146 H C 0.584 175.971 175.328 0.099 0.000 1.067 146 H CA 1.954 58.089 56.048 0.145 0.000 1.352 146 H CB 0.080 29.856 29.762 0.023 0.000 1.398 146 H HN 0.916 nan 8.280 nan 0.000 0.510 147 R N -0.510 120.111 120.500 0.202 0.000 3.840 147 R HA -0.172 4.171 4.340 0.004 0.000 0.464 147 R C -0.599 175.765 176.300 0.107 0.000 0.986 147 R CA 1.124 57.296 56.100 0.120 0.000 1.305 147 R CB -1.607 28.741 30.300 0.080 0.000 1.950 147 R HN 0.339 nan 8.270 nan 0.000 0.526 148 D N 0.302 120.854 120.400 0.254 0.000 3.216 148 D HA 0.238 4.881 4.640 0.004 0.000 0.348 148 D C -0.603 175.836 176.300 0.233 0.000 1.407 148 D CA -0.207 53.910 54.000 0.194 0.000 0.744 148 D CB 0.328 41.166 40.800 0.064 0.000 1.264 148 D HN 0.089 nan 8.370 nan 0.000 0.543 149 L N 1.842 123.168 121.223 0.172 0.000 2.455 149 L HA 0.297 4.640 4.340 0.004 0.000 0.272 149 L C 0.592 177.355 176.870 -0.180 0.000 1.174 149 L CA 0.533 55.358 54.840 -0.026 0.000 0.869 149 L CB 0.307 42.395 42.059 0.048 0.000 1.130 149 L HN 0.141 nan 8.230 nan 0.000 0.474 150 K N 1.967 122.240 120.400 -0.211 0.000 2.685 150 K HA 0.352 4.675 4.320 0.004 0.000 0.290 150 K C -2.857 173.699 176.600 -0.074 0.000 1.018 150 K CA -1.448 54.517 56.287 -0.538 0.000 0.860 150 K CB 1.056 33.114 32.500 -0.736 0.000 1.498 150 K HN -0.101 nan 8.250 nan 0.000 0.390 151 P HA -0.180 nan 4.420 nan 0.000 0.216 151 P C 0.393 177.838 177.300 0.241 0.000 1.150 151 P CA 1.495 64.692 63.100 0.162 0.000 0.843 151 P CB 0.127 31.950 31.700 0.205 0.000 0.787 152 E N -0.922 119.381 120.200 0.171 0.000 2.219 152 E HA -0.162 4.190 4.350 0.004 0.000 0.198 152 E C 1.114 177.699 176.600 -0.024 0.000 0.998 152 E CA 0.969 57.391 56.400 0.037 0.000 0.818 152 E CB -0.719 28.907 29.700 -0.124 0.000 0.741 152 E HN 0.274 nan 8.360 nan 0.000 0.477 153 N N -0.496 118.158 118.700 -0.078 0.000 2.268 153 N HA 0.100 4.842 4.740 0.004 0.000 0.204 153 N C -0.941 174.222 175.510 -0.578 0.000 1.124 153 N CA 0.202 53.062 53.050 -0.315 0.000 0.838 153 N CB 0.374 38.608 38.487 -0.421 0.000 0.994 153 N HN 0.033 nan 8.380 nan 0.000 0.489 154 F N 0.290 120.165 119.950 -0.126 0.000 2.540 154 F HA 0.520 5.050 4.527 0.004 0.000 0.317 154 F C 0.011 175.717 175.800 -0.157 0.000 1.104 154 F CA -0.806 57.095 58.000 -0.165 0.000 0.913 154 F CB 1.823 40.684 39.000 -0.231 0.000 1.170 154 F HN -0.346 nan 8.300 nan 0.000 0.450 155 L N 2.196 123.428 121.223 0.015 0.000 2.354 155 L HA 0.559 4.901 4.340 0.004 0.000 0.264 155 L C -1.101 175.710 176.870 -0.098 0.000 1.008 155 L CA -0.983 53.852 54.840 -0.008 0.000 0.819 155 L CB 2.040 44.141 42.059 0.070 0.000 1.339 155 L HN 0.390 nan 8.230 nan 0.000 0.420 156 F N 1.315 121.335 119.950 0.117 0.000 2.427 156 F HA 0.124 4.654 4.527 0.004 0.000 0.352 156 F C 0.941 176.790 175.800 0.083 0.000 1.100 156 F CA -0.357 57.700 58.000 0.094 0.000 1.191 156 F CB 0.911 39.960 39.000 0.081 0.000 1.128 156 F HN 0.336 nan 8.300 nan 0.000 0.533 157 L N 2.196 123.559 121.223 0.233 0.000 2.046 157 L HA -0.068 4.275 4.340 0.004 0.000 0.208 157 L C 1.132 178.091 176.870 0.148 0.000 1.077 157 L CA 1.919 56.855 54.840 0.160 0.000 0.747 157 L CB -0.576 41.557 42.059 0.124 0.000 0.896 157 L HN 0.760 nan 8.230 nan 0.000 0.432 158 T N -5.032 109.614 114.554 0.153 0.000 2.887 158 T HA 0.356 4.708 4.350 0.004 0.000 0.292 158 T C 0.359 175.109 174.700 0.083 0.000 1.087 158 T CA -0.077 62.085 62.100 0.103 0.000 1.009 158 T CB 1.250 70.162 68.868 0.072 0.000 1.203 158 T HN 0.216 nan 8.240 nan 0.000 0.518 159 D N -0.076 120.348 120.400 0.039 0.000 2.363 159 D HA 0.051 4.694 4.640 0.004 0.000 0.220 159 D C 1.051 177.328 176.300 -0.039 0.000 0.994 159 D CA 0.123 54.118 54.000 -0.009 0.000 0.890 159 D CB -0.419 40.377 40.800 -0.007 0.000 0.906 159 D HN 0.525 nan 8.370 nan 0.000 0.530 160 S N 0.560 116.254 115.700 -0.010 0.000 2.563 160 S HA 0.089 4.561 4.470 0.004 0.000 0.284 160 S C -1.448 173.130 174.600 -0.036 0.000 1.331 160 S CA -0.945 57.247 58.200 -0.014 0.000 1.047 160 S CB 1.066 64.272 63.200 0.011 0.000 0.859 160 S HN -0.117 nan 8.310 nan 0.000 0.514 161 P HA 0.138 nan 4.420 nan 0.000 0.223 161 P C 0.577 177.871 177.300 -0.010 0.000 1.151 161 P CA 1.498 64.571 63.100 -0.045 0.000 0.787 161 P CB -0.185 31.494 31.700 -0.036 0.000 0.788 162 D N -0.701 119.704 120.400 0.009 0.000 2.491 162 D HA 0.153 4.795 4.640 0.004 0.000 0.228 162 D C 0.452 176.786 176.300 0.057 0.000 1.183 162 D CA -0.197 53.821 54.000 0.029 0.000 0.827 162 D CB -0.521 40.290 40.800 0.018 0.000 0.989 162 D HN 0.070 nan 8.370 nan 0.000 0.494 163 S N 1.948 117.696 115.700 0.081 0.000 2.510 163 S HA 0.358 4.830 4.470 0.004 0.000 0.279 163 S C -2.260 172.458 174.600 0.196 0.000 1.284 163 S CA -1.092 57.189 58.200 0.136 0.000 1.059 163 S CB 0.937 64.239 63.200 0.170 0.000 0.901 163 S HN 0.306 nan 8.310 nan 0.000 0.491 164 P HA 0.123 nan 4.420 nan 0.000 0.269 164 P C -0.489 176.894 177.300 0.138 0.000 1.215 164 P CA -0.318 62.853 63.100 0.119 0.000 0.780 164 P CB 0.445 32.188 31.700 0.072 0.000 0.898 165 L N 2.248 123.506 121.223 0.057 0.000 2.357 165 L HA 0.309 4.651 4.340 0.004 0.000 0.273 165 L C 0.890 177.809 176.870 0.081 0.000 1.080 165 L CA -0.466 54.349 54.840 -0.042 0.000 0.803 165 L CB 0.762 42.721 42.059 -0.167 0.000 1.174 165 L HN 0.229 nan 8.230 nan 0.000 0.443 166 K N 3.622 124.080 120.400 0.096 0.000 2.323 166 K HA 0.353 4.675 4.320 0.004 0.000 0.259 166 K C -0.982 175.654 176.600 0.059 0.000 0.947 166 K CA -0.938 55.412 56.287 0.104 0.000 0.819 166 K CB 2.283 34.824 32.500 0.069 0.000 1.109 166 K HN 0.263 nan 8.250 nan 0.000 0.429 167 L N 5.489 126.697 121.223 -0.026 0.000 2.369 167 L HA 0.217 4.559 4.340 0.004 0.000 0.279 167 L C 0.737 177.469 176.870 -0.230 0.000 1.108 167 L CA 0.402 54.956 54.840 -0.476 0.000 0.852 167 L CB 0.001 41.778 42.059 -0.470 0.000 1.169 167 L HN 0.708 nan 8.230 nan 0.000 0.452 168 I N 0.104 120.493 120.570 -0.302 0.000 4.057 168 I HA 0.433 4.605 4.170 0.004 0.000 0.334 168 I C 0.054 176.178 176.117 0.011 0.000 1.308 168 I CA -0.006 61.256 61.300 -0.064 0.000 1.125 168 I CB 0.288 38.260 38.000 -0.047 0.000 1.034 168 I HN 0.486 nan 8.210 nan 0.000 0.401 169 D N 0.532 120.851 120.400 -0.135 0.000 2.819 169 D HA 0.342 4.984 4.640 0.004 0.000 0.232 169 D C -1.223 174.956 176.300 -0.203 0.000 1.160 169 D CA -0.508 53.478 54.000 -0.023 0.000 0.858 169 D CB 2.202 42.978 40.800 -0.041 0.000 1.610 169 D HN 0.104 nan 8.370 nan 0.000 0.481 170 F N 1.056 121.019 119.950 0.023 0.000 2.811 170 F HA 0.269 4.798 4.527 0.003 0.000 0.342 170 F C 1.728 177.465 175.800 -0.104 0.000 1.203 170 F CA -0.579 57.384 58.000 -0.062 0.000 1.173 170 F CB 1.448 40.429 39.000 -0.032 0.000 1.094 170 F HN 0.518 nan 8.300 nan 0.000 0.510 171 G N 0.202 109.026 108.800 0.040 0.000 2.471 171 G HA2 -0.112 3.850 3.960 0.004 0.000 0.219 171 G HA3 -0.112 3.850 3.960 0.004 0.000 0.219 171 G C 1.250 176.159 174.900 0.014 0.000 1.125 171 G CA 0.733 45.871 45.100 0.064 0.000 0.775 171 G HN 0.384 nan 8.290 nan 0.000 0.548 172 L N 0.214 121.395 121.223 -0.069 0.000 2.808 172 L HA 0.419 4.761 4.340 0.004 0.000 0.246 172 L C 1.358 178.183 176.870 -0.076 0.000 1.153 172 L CA -0.521 54.283 54.840 -0.060 0.000 0.956 172 L CB 0.324 42.350 42.059 -0.056 0.000 1.270 172 L HN 0.160 nan 8.230 nan 0.000 0.528 173 A N 1.040 123.807 122.820 -0.090 0.000 2.425 173 A HA 0.656 4.978 4.320 0.004 0.000 0.242 173 A C 0.203 177.827 177.584 0.066 0.000 1.077 173 A CA 0.275 52.316 52.037 0.006 0.000 0.781 173 A CB 0.358 19.462 19.000 0.173 0.000 1.020 173 A HN 0.260 nan 8.150 nan 0.000 0.494 174 A N 2.056 124.946 122.820 0.117 0.000 2.449 174 A HA 0.664 4.986 4.320 0.004 0.000 0.302 174 A C -0.173 177.489 177.584 0.130 0.000 1.048 174 A CA -0.771 51.331 52.037 0.108 0.000 0.708 174 A CB 0.986 20.057 19.000 0.118 0.000 1.274 174 A HN 0.812 nan 8.150 nan 0.000 0.410 175 R N 1.438 121.965 120.500 0.045 0.000 2.216 175 R HA 0.399 4.742 4.340 0.004 0.000 0.332 175 R C -0.993 175.306 176.300 -0.003 0.000 1.056 175 R CA 0.033 56.108 56.100 -0.042 0.000 0.901 175 R CB 0.222 30.469 30.300 -0.088 0.000 1.039 175 R HN 0.644 nan 8.270 nan 0.000 0.456 176 F N 0.226 120.151 119.950 -0.041 0.000 2.425 176 F HA 0.460 4.989 4.527 0.003 0.000 0.331 176 F C 0.041 175.805 175.800 -0.060 0.000 1.085 176 F CA -1.281 56.680 58.000 -0.064 0.000 1.028 176 F CB 0.897 39.846 39.000 -0.086 0.000 1.177 176 F HN 0.141 nan 8.300 nan 0.000 0.487 177 K N 4.228 124.690 120.400 0.105 0.000 2.262 177 K HA 0.399 4.722 4.320 0.004 0.000 0.282 177 K C -2.657 174.028 176.600 0.141 0.000 1.066 177 K CA -1.973 54.335 56.287 0.036 0.000 0.901 177 K CB 0.756 33.262 32.500 0.009 0.000 1.089 177 K HN 0.380 nan 8.250 nan 0.000 0.476 178 P HA -0.070 nan 4.420 nan 0.000 0.260 178 P C 0.347 177.689 177.300 0.069 0.000 1.172 178 P CA 1.136 64.327 63.100 0.152 0.000 0.760 178 P CB 0.555 32.309 31.700 0.089 0.000 0.773 179 G N 1.911 110.738 108.800 0.046 0.000 2.199 179 G HA2 -0.204 3.759 3.960 0.004 0.000 0.254 179 G HA3 -0.204 3.759 3.960 0.004 0.000 0.254 179 G C -0.015 174.881 174.900 -0.007 0.000 0.982 179 G CA -0.241 44.864 45.100 0.009 0.000 0.632 179 G HN 0.510 nan 8.290 nan 0.000 0.529 180 K N 1.168 121.568 120.400 -0.000 0.000 2.367 180 K HA 0.507 4.829 4.320 0.004 0.000 0.263 180 K C 0.592 177.150 176.600 -0.070 0.000 1.000 180 K CA -0.700 55.570 56.287 -0.028 0.000 0.891 180 K CB 1.143 33.634 32.500 -0.015 0.000 1.117 180 K HN 0.144 nan 8.250 nan 0.000 0.443 181 M N 2.820 122.354 119.600 -0.110 0.000 2.248 181 M HA 0.217 4.699 4.480 0.004 0.000 0.337 181 M C 0.590 176.729 176.300 -0.269 0.000 1.121 181 M CA 0.231 55.413 55.300 -0.196 0.000 1.155 181 M CB -0.057 32.444 32.600 -0.165 0.000 1.514 181 M HN 0.420 nan 8.290 nan 0.000 0.452 182 M N 2.217 121.517 119.600 -0.499 0.000 2.250 182 M HA 0.230 4.712 4.480 0.004 0.000 0.344 182 M C 0.963 176.873 176.300 -0.651 0.000 1.150 182 M CA 0.335 55.253 55.300 -0.637 0.000 1.147 182 M CB 1.051 33.084 32.600 -0.944 0.000 1.498 182 M HN 0.561 nan 8.290 nan 0.000 0.461 183 R N -0.418 119.916 120.500 -0.277 0.000 2.435 183 R HA 0.111 4.453 4.340 0.004 0.000 0.221 183 R C 0.115 176.479 176.300 0.107 0.000 0.885 183 R CA 0.153 56.220 56.100 -0.056 0.000 1.018 183 R CB 0.581 30.851 30.300 -0.049 0.000 1.259 183 R HN 0.805 nan 8.270 nan 0.000 0.597 184 T N 0.817 115.440 114.554 0.116 0.000 2.870 184 T HA 0.181 4.534 4.350 0.004 0.000 0.300 184 T C 0.051 174.869 174.700 0.197 0.000 0.989 184 T CA -0.329 61.851 62.100 0.133 0.000 1.139 184 T CB 1.135 70.057 68.868 0.090 0.000 0.920 184 T HN -0.073 nan 8.240 nan 0.000 0.537 185 K N 2.938 123.393 120.400 0.091 0.000 2.219 185 K HA 0.442 4.765 4.320 0.004 0.000 0.280 185 K C 0.057 176.657 176.600 0.001 0.000 1.104 185 K CA -0.656 55.642 56.287 0.018 0.000 0.925 185 K CB 0.481 32.973 32.500 -0.013 0.000 1.261 185 K HN 0.664 nan 8.250 nan 0.000 0.445 186 V N -0.928 118.973 119.914 -0.020 0.000 3.001 186 V HA 0.973 5.096 4.120 0.004 0.000 0.314 186 V C 0.176 176.248 176.094 -0.036 0.000 1.099 186 V CA -0.240 62.058 62.300 -0.003 0.000 0.989 186 V CB 1.638 33.484 31.823 0.037 0.000 1.040 186 V HN 0.870 nan 8.190 nan 0.000 0.434 187 G N 1.382 110.186 108.800 0.006 0.000 2.293 187 G HA2 0.358 4.321 3.960 0.004 0.000 0.282 187 G HA3 0.358 4.321 3.960 0.004 0.000 0.282 187 G C -0.614 174.325 174.900 0.065 0.000 1.299 187 G CA -0.154 44.965 45.100 0.031 0.000 1.018 187 G HN 1.326 nan 8.290 nan 0.000 0.478 188 T N 2.316 116.942 114.554 0.121 0.000 2.841 188 T HA 0.595 4.948 4.350 0.004 0.000 0.285 188 T C -1.603 173.206 174.700 0.182 0.000 0.991 188 T CA -0.728 61.479 62.100 0.177 0.000 0.966 188 T CB 2.497 71.525 68.868 0.268 0.000 0.962 188 T HN 0.266 nan 8.240 nan 0.000 0.438 189 P HA -0.169 nan 4.420 nan 0.000 0.217 189 P C 0.887 178.157 177.300 -0.051 0.000 1.158 189 P CA 1.416 64.499 63.100 -0.027 0.000 0.887 189 P CB -0.007 31.629 31.700 -0.108 0.000 0.792 190 Y N -3.107 117.230 120.300 0.062 0.000 2.333 190 Y HA -0.160 4.393 4.550 0.004 0.000 0.290 190 Y C 1.930 177.723 175.900 -0.179 0.000 1.144 190 Y CA 1.375 59.426 58.100 -0.081 0.000 1.228 190 Y CB -0.800 37.539 38.460 -0.202 0.000 0.985 190 Y HN 0.067 nan 8.280 nan 0.000 0.542 191 Y N -2.377 118.080 120.300 0.262 0.000 2.442 191 Y HA 0.220 4.772 4.550 0.003 0.000 0.250 191 Y C 0.718 176.768 175.900 0.249 0.000 1.113 191 Y CA -0.523 57.726 58.100 0.249 0.000 1.273 191 Y CB 0.253 38.834 38.460 0.203 0.000 1.138 191 Y HN -0.288 nan 8.280 nan 0.000 0.522 192 V N 1.665 121.708 119.914 0.215 0.000 2.637 192 V HA 0.185 4.307 4.120 0.004 0.000 0.296 192 V C 0.491 176.448 176.094 -0.228 0.000 1.046 192 V CA -0.402 61.904 62.300 0.010 0.000 1.066 192 V CB 0.923 32.696 31.823 -0.083 0.000 0.968 192 V HN 0.348 nan 8.190 nan 0.000 0.483 193 S N 6.629 122.050 115.700 -0.465 0.000 2.603 193 S HA 0.424 4.897 4.470 0.004 0.000 0.268 193 S C -1.698 172.366 174.600 -0.893 0.000 1.317 193 S CA -0.748 56.780 58.200 -1.121 0.000 1.012 193 S CB 1.239 64.014 63.200 -0.708 0.000 0.926 193 S HN 0.669 nan 8.310 nan 0.000 0.539 194 P HA -0.051 nan 4.420 nan 0.000 0.218 194 P C 1.118 178.173 177.300 -0.408 0.000 1.149 194 P CA 1.101 63.817 63.100 -0.640 0.000 0.817 194 P CB 0.013 31.344 31.700 -0.615 0.000 0.785 195 Q N -0.972 118.604 119.800 -0.374 0.000 2.230 195 Q HA -0.061 4.281 4.340 0.004 0.000 0.202 195 Q C 2.076 177.976 176.000 -0.167 0.000 0.963 195 Q CA 0.944 56.634 55.803 -0.188 0.000 0.866 195 Q CB -1.228 27.457 28.738 -0.088 0.000 0.931 195 Q HN 0.085 nan 8.270 nan 0.000 0.452 196 V N 0.466 120.141 119.914 -0.399 0.000 2.295 196 V HA -0.242 3.880 4.120 0.004 0.000 0.246 196 V C 1.985 177.917 176.094 -0.270 0.000 1.049 196 V CA 1.542 63.498 62.300 -0.574 0.000 1.024 196 V CB -0.535 30.849 31.823 -0.731 0.000 0.648 196 V HN 0.370 nan 8.190 nan 0.000 0.447 197 L N -0.278 120.789 121.223 -0.261 0.000 2.191 197 L HA -0.174 4.168 4.340 0.004 0.000 0.212 197 L C 2.357 179.153 176.870 -0.122 0.000 1.103 197 L CA 1.451 56.181 54.840 -0.184 0.000 0.769 197 L CB -0.616 41.314 42.059 -0.214 0.000 0.908 197 L HN 0.424 nan 8.230 nan 0.000 0.438 198 E N -0.021 120.111 120.200 -0.112 0.000 2.427 198 E HA 0.001 4.354 4.350 0.004 0.000 0.196 198 E C 1.353 177.944 176.600 -0.015 0.000 1.028 198 E CA 0.467 56.828 56.400 -0.064 0.000 0.864 198 E CB 0.082 29.741 29.700 -0.067 0.000 0.813 198 E HN 0.534 nan 8.360 nan 0.000 0.514 199 G N 1.576 110.390 108.800 0.024 0.000 2.160 199 G HA2 -0.264 3.699 3.960 0.004 0.000 0.251 199 G HA3 -0.264 3.699 3.960 0.004 0.000 0.251 199 G C -0.250 174.715 174.900 0.108 0.000 1.008 199 G CA 0.409 45.561 45.100 0.087 0.000 0.724 199 G HN 0.194 nan 8.290 nan 0.000 0.514 200 L N 0.338 121.651 121.223 0.149 0.000 2.676 200 L HA 0.715 5.058 4.340 0.004 0.000 0.262 200 L C -0.626 176.306 176.870 0.104 0.000 0.965 200 L CA -1.187 53.682 54.840 0.050 0.000 0.920 200 L CB 0.991 43.045 42.059 -0.009 0.000 1.260 200 L HN 0.715 nan 8.230 nan 0.000 0.422 201 Y N 2.180 122.421 120.300 -0.098 0.000 2.689 201 Y HA 0.962 5.514 4.550 0.002 0.000 0.333 201 Y C -0.196 175.611 175.900 -0.155 0.000 1.208 201 Y CA -0.579 57.448 58.100 -0.121 0.000 1.055 201 Y CB 0.993 39.378 38.460 -0.125 0.000 1.304 201 Y HN 0.553 nan 8.280 nan 0.000 0.455 202 G N -0.332 108.424 108.800 -0.073 0.000 3.108 202 G HA2 0.556 4.519 3.960 0.004 0.000 0.268 202 G HA3 0.556 4.519 3.960 0.004 0.000 0.268 202 G C -2.414 172.336 174.900 -0.250 0.000 1.361 202 G CA -1.998 42.930 45.100 -0.287 0.000 1.047 202 G HN 0.459 nan 8.290 nan 0.000 0.540 203 P HA -0.042 nan 4.420 nan 0.000 0.228 203 P C 0.737 177.916 177.300 -0.202 0.000 1.151 203 P CA 0.892 63.640 63.100 -0.587 0.000 0.770 203 P CB 0.312 31.306 31.700 -1.177 0.000 0.786 204 E N 0.054 120.203 120.200 -0.085 0.000 2.331 204 E HA -0.175 4.177 4.350 0.004 0.000 0.199 204 E C 2.213 178.906 176.600 0.156 0.000 1.008 204 E CA 1.378 57.830 56.400 0.085 0.000 0.843 204 E CB -1.480 28.261 29.700 0.068 0.000 0.761 204 E HN 0.485 nan 8.360 nan 0.000 0.507 205 C N 0.480 119.851 119.300 0.119 0.000 2.403 205 C HA -0.171 4.291 4.460 0.004 0.000 0.279 205 C C 1.921 177.041 174.990 0.217 0.000 1.269 205 C CA 0.590 59.673 59.018 0.108 0.000 1.774 205 C CB -0.663 27.072 27.740 -0.008 0.000 1.993 205 C HN 0.220 nan 8.230 nan 0.000 0.496 206 D N 1.107 121.666 120.400 0.264 0.000 2.117 206 D HA -0.068 4.574 4.640 0.004 0.000 0.198 206 D C 2.154 178.607 176.300 0.254 0.000 0.982 206 D CA 1.564 55.739 54.000 0.292 0.000 0.828 206 D CB -0.454 40.585 40.800 0.397 0.000 0.967 206 D HN 0.593 nan 8.370 nan 0.000 0.464 207 E N 0.310 120.669 120.200 0.265 0.000 2.110 207 E HA -0.140 4.213 4.350 0.004 0.000 0.193 207 E C 1.777 178.495 176.600 0.198 0.000 0.988 207 E CA 0.481 57.003 56.400 0.203 0.000 0.804 207 E CB -0.260 29.560 29.700 0.200 0.000 0.745 207 E HN 0.393 nan 8.360 nan 0.000 0.458 208 W N 1.250 122.595 121.300 0.076 0.000 2.332 208 W HA -0.235 4.428 4.660 0.005 0.000 0.321 208 W C 2.023 178.588 176.519 0.077 0.000 1.219 208 W CA 2.013 59.387 57.345 0.050 0.000 1.277 208 W CB -0.603 28.868 29.460 0.018 0.000 1.161 208 W HN 0.057 nan 8.180 nan 0.000 0.476 209 S N 0.937 116.873 115.700 0.393 0.000 2.370 209 S HA -0.185 4.287 4.470 0.004 0.000 0.226 209 S C 2.088 176.827 174.600 0.232 0.000 1.033 209 S CA 1.805 60.222 58.200 0.361 0.000 1.011 209 S CB -0.885 62.512 63.200 0.329 0.000 0.852 209 S HN 0.381 nan 8.310 nan 0.000 0.457 210 A N 1.466 124.371 122.820 0.142 0.000 1.933 210 A HA 0.075 4.397 4.320 0.004 0.000 0.218 210 A C 2.327 179.920 177.584 0.014 0.000 1.175 210 A CA 1.682 53.763 52.037 0.074 0.000 0.628 210 A CB -1.345 17.695 19.000 0.066 0.000 0.814 210 A HN 0.524 nan 8.150 nan 0.000 0.444 211 G N -0.508 108.252 108.800 -0.067 0.000 2.418 211 G HA2 -0.098 3.865 3.960 0.004 0.000 0.217 211 G HA3 -0.098 3.865 3.960 0.004 0.000 0.217 211 G C 1.490 176.264 174.900 -0.210 0.000 1.158 211 G CA 1.226 46.208 45.100 -0.196 0.000 0.771 211 G HN 0.321 nan 8.290 nan 0.000 0.545 212 V N 1.108 120.900 119.914 -0.204 0.000 2.343 212 V HA -0.227 3.895 4.120 0.004 0.000 0.247 212 V C 2.892 179.034 176.094 0.080 0.000 1.051 212 V CA 2.049 64.264 62.300 -0.142 0.000 1.036 212 V CB -0.475 31.278 31.823 -0.117 0.000 0.654 212 V HN 0.362 nan 8.190 nan 0.000 0.451 213 M N -1.037 118.705 119.600 0.236 0.000 2.080 213 M HA -0.280 4.203 4.480 0.004 0.000 0.260 213 M C 2.341 178.684 176.300 0.071 0.000 1.068 213 M CA 2.405 57.840 55.300 0.225 0.000 1.109 213 M CB -0.452 32.211 32.600 0.104 0.000 1.342 213 M HN 0.366 nan 8.290 nan 0.000 0.405 214 M N -0.746 118.865 119.600 0.019 0.000 2.117 214 M HA -0.262 4.220 4.480 0.004 0.000 0.262 214 M C 2.211 178.529 176.300 0.029 0.000 1.065 214 M CA 1.840 57.122 55.300 -0.029 0.000 1.114 214 M CB -0.347 32.186 32.600 -0.111 0.000 1.361 214 M HN 0.228 nan 8.290 nan 0.000 0.408 215 Y N 0.314 120.583 120.300 -0.052 0.000 2.097 215 Y HA -0.273 4.279 4.550 0.004 0.000 0.282 215 Y C 2.008 177.932 175.900 0.040 0.000 1.152 215 Y CA 2.210 60.350 58.100 0.067 0.000 1.136 215 Y CB -0.415 37.965 38.460 -0.133 0.000 0.975 215 Y HN 0.040 nan 8.280 nan 0.000 0.498 216 V N 0.741 120.788 119.914 0.222 0.000 2.282 216 V HA -0.373 3.749 4.120 0.004 0.000 0.249 216 V C 2.404 178.503 176.094 0.009 0.000 1.057 216 V CA 2.191 64.550 62.300 0.099 0.000 1.032 216 V CB -0.828 31.067 31.823 0.119 0.000 0.645 216 V HN 0.474 nan 8.190 nan 0.000 0.447 217 L N -0.909 120.300 121.223 -0.023 0.000 2.079 217 L HA -0.191 4.151 4.340 0.004 0.000 0.210 217 L C 2.312 179.191 176.870 0.016 0.000 1.081 217 L CA 1.509 56.305 54.840 -0.074 0.000 0.752 217 L CB -0.483 41.402 42.059 -0.289 0.000 0.896 217 L HN 0.315 nan 8.230 nan 0.000 0.433 218 L N -0.870 120.274 121.223 -0.131 0.000 2.341 218 L HA -0.103 4.239 4.340 0.004 0.000 0.214 218 L C 2.141 178.651 176.870 -0.599 0.000 1.115 218 L CA 0.644 55.294 54.840 -0.318 0.000 0.820 218 L CB -0.136 41.680 42.059 -0.406 0.000 0.944 218 L HN 0.587 nan 8.230 nan 0.000 0.452 219 C N -4.046 114.894 119.300 -0.600 0.000 3.882 219 C HA 0.587 5.050 4.460 0.004 0.000 0.340 219 C C 1.571 176.278 174.990 -0.472 0.000 1.563 219 C CA 0.001 58.576 59.018 -0.738 0.000 1.870 219 C CB 0.289 27.326 27.740 -1.172 0.000 2.795 219 C HN 0.587 nan 8.230 nan 0.000 0.692 220 G N 0.792 109.432 108.800 -0.267 0.000 2.179 220 G HA2 -0.163 3.800 3.960 0.004 0.000 0.260 220 G HA3 -0.163 3.800 3.960 0.004 0.000 0.260 220 G C -0.305 174.625 174.900 0.050 0.000 0.977 220 G CA 0.990 46.053 45.100 -0.063 0.000 0.641 220 G HN 1.557 nan 8.290 nan 0.000 0.533 221 Y N -1.864 118.500 120.300 0.106 0.000 2.588 221 Y HA 0.839 5.392 4.550 0.003 0.000 0.343 221 Y C -2.822 173.213 175.900 0.226 0.000 1.065 221 Y CA -3.040 55.133 58.100 0.122 0.000 1.038 221 Y CB 0.852 39.389 38.460 0.127 0.000 1.297 221 Y HN 0.067 nan 8.280 nan 0.000 0.467 222 P HA 0.236 nan 4.420 nan 0.000 0.279 222 P C -2.311 174.981 177.300 -0.014 0.000 1.252 222 P CA -1.962 61.202 63.100 0.106 0.000 0.811 222 P CB 1.658 33.378 31.700 0.033 0.000 1.035 223 P HA 0.000 nan 4.420 nan 0.000 0.225 223 P C -0.286 176.435 177.300 -0.965 0.000 1.156 223 P CA 1.167 63.502 63.100 -1.275 0.000 0.787 223 P CB 0.089 30.532 31.700 -2.096 0.000 0.802 224 F N -0.004 119.866 119.950 -0.133 0.000 2.434 224 F HA 0.487 5.017 4.527 0.005 0.000 0.355 224 F C 0.491 176.334 175.800 0.071 0.000 1.115 224 F CA -0.833 57.151 58.000 -0.026 0.000 1.010 224 F CB 1.655 40.633 39.000 -0.037 0.000 1.234 224 F HN -0.265 nan 8.300 nan 0.000 0.439 225 S N 2.731 118.559 115.700 0.213 0.000 2.538 225 S HA 0.954 5.426 4.470 0.004 0.000 0.288 225 S C -0.990 173.695 174.600 0.141 0.000 1.108 225 S CA -0.219 58.141 58.200 0.266 0.000 0.971 225 S CB 1.413 64.750 63.200 0.228 0.000 1.041 225 S HN 1.001 nan 8.310 nan 0.000 0.483 226 A N 4.614 127.509 122.820 0.125 0.000 2.597 226 A HA 0.733 5.055 4.320 0.004 0.000 0.292 226 A C -2.655 174.975 177.584 0.076 0.000 1.057 226 A CA -1.052 51.024 52.037 0.065 0.000 0.674 226 A CB 0.189 19.200 19.000 0.018 0.000 1.278 226 A HN 0.550 nan 8.150 nan 0.000 0.416 227 P HA -0.031 nan 4.420 nan 0.000 0.218 227 P C 0.750 178.081 177.300 0.053 0.000 1.148 227 P CA 2.189 65.326 63.100 0.062 0.000 0.822 227 P CB -0.019 31.705 31.700 0.040 0.000 0.784 228 T N -3.702 110.863 114.554 0.018 0.000 2.912 228 T HA 0.383 4.736 4.350 0.004 0.000 0.288 228 T C -0.102 174.567 174.700 -0.051 0.000 1.030 228 T CA -1.004 61.095 62.100 -0.001 0.000 1.020 228 T CB 1.456 70.321 68.868 -0.004 0.000 1.056 228 T HN -0.274 nan 8.240 nan 0.000 0.480 232 V N 1.986 121.827 119.914 -0.121 0.000 2.287 232 V HA -0.318 3.805 4.120 0.004 0.000 0.248 232 V C 2.365 178.362 176.094 -0.162 0.000 1.053 232 V CA 2.294 64.491 62.300 -0.172 0.000 1.027 232 V CB -0.457 31.107 31.823 -0.432 0.000 0.646 232 V HN 0.334 nan 8.190 nan 0.000 0.447 233 M N -1.106 118.391 119.600 -0.171 0.000 2.229 233 M HA -0.121 4.362 4.480 0.004 0.000 0.264 233 M C 2.187 178.390 176.300 -0.161 0.000 1.063 233 M CA 1.695 56.887 55.300 -0.180 0.000 1.114 233 M CB -0.448 32.060 32.600 -0.154 0.000 1.387 233 M HN 0.272 nan 8.290 nan 0.000 0.420 234 L N 0.212 121.370 121.223 -0.110 0.000 2.046 234 L HA -0.235 4.107 4.340 0.004 0.000 0.208 234 L C 2.478 179.307 176.870 -0.068 0.000 1.077 234 L CA 1.449 56.240 54.840 -0.081 0.000 0.747 234 L CB -0.524 41.506 42.059 -0.050 0.000 0.896 234 L HN 0.289 nan 8.230 nan 0.000 0.432 235 K N 0.015 120.391 120.400 -0.041 0.000 2.097 235 K HA -0.132 4.191 4.320 0.004 0.000 0.205 235 K C 2.039 178.588 176.600 -0.085 0.000 1.050 235 K CA 1.236 57.551 56.287 0.047 0.000 0.938 235 K CB -0.155 32.459 32.500 0.191 0.000 0.718 235 K HN 0.264 nan 8.250 nan 0.000 0.442 236 I N 0.841 121.185 120.570 -0.376 0.000 2.315 236 I HA -0.254 3.918 4.170 0.004 0.000 0.248 236 I C 2.442 178.298 176.117 -0.435 0.000 1.117 236 I CA 1.076 61.920 61.300 -0.759 0.000 1.404 236 I CB -0.179 37.413 38.000 -0.681 0.000 1.071 236 I HN 0.124 nan 8.210 nan 0.000 0.419 237 R N 0.556 120.887 120.500 -0.280 0.000 2.091 237 R HA -0.170 4.173 4.340 0.004 0.000 0.238 237 R C 2.203 178.426 176.300 -0.129 0.000 1.136 237 R CA 1.279 57.256 56.100 -0.205 0.000 0.959 237 R CB -0.305 29.907 30.300 -0.148 0.000 0.856 237 R HN 0.407 nan 8.270 nan 0.000 0.437 238 E N -0.905 119.253 120.200 -0.069 0.000 2.051 238 E HA -0.128 4.225 4.350 0.004 0.000 0.192 238 E C 1.575 178.214 176.600 0.064 0.000 0.991 238 E CA 1.450 57.852 56.400 0.004 0.000 0.799 238 E CB -0.127 29.598 29.700 0.041 0.000 0.748 238 E HN 0.594 nan 8.360 nan 0.000 0.449 239 G N 0.656 109.535 108.800 0.131 0.000 2.195 239 G HA2 -0.245 3.717 3.960 0.004 0.000 0.246 239 G HA3 -0.245 3.717 3.960 0.004 0.000 0.246 239 G C 0.438 175.696 174.900 0.596 0.000 0.984 239 G CA 0.589 45.909 45.100 0.367 0.000 0.633 239 G HN 0.269 nan 8.290 nan 0.000 0.525 240 T N 1.804 116.593 114.554 0.392 0.000 2.814 240 T HA 0.558 4.910 4.350 0.004 0.000 0.297 240 T C -0.117 174.691 174.700 0.181 0.000 0.956 240 T CA 0.806 63.021 62.100 0.192 0.000 1.123 240 T CB 0.566 69.468 68.868 0.056 0.000 0.902 240 T HN 1.013 nan 8.240 nan 0.000 0.528 241 F N -0.041 119.777 119.950 -0.220 0.000 2.664 241 F HA 0.856 5.386 4.527 0.004 0.000 0.317 241 F C -0.201 175.315 175.800 -0.472 0.000 1.108 241 F CA -1.214 56.474 58.000 -0.521 0.000 0.957 241 F CB 1.348 39.747 39.000 -1.001 0.000 1.365 241 F HN 0.572 nan 8.300 nan 0.000 0.475 242 T N -1.756 112.561 114.554 -0.395 0.000 2.887 242 T HA 0.677 5.030 4.350 0.004 0.000 0.292 242 T C -1.493 172.940 174.700 -0.445 0.000 1.087 242 T CA -0.685 61.148 62.100 -0.444 0.000 1.009 242 T CB 1.706 70.466 68.868 -0.180 0.000 1.203 242 T HN 0.500 nan 8.240 nan 0.000 0.518 243 F N 1.409 121.231 119.950 -0.212 0.000 2.310 243 F HA 0.442 4.972 4.527 0.004 0.000 0.365 243 F C -2.400 173.388 175.800 -0.020 0.000 1.080 243 F CA -2.445 55.244 58.000 -0.517 0.000 1.187 243 F CB 0.662 39.211 39.000 -0.752 0.000 1.465 243 F HN 0.295 nan 8.300 nan 0.000 0.496 244 P HA -0.029 nan 4.420 nan 0.000 0.258 244 P C 0.816 178.356 177.300 0.400 0.000 1.172 244 P CA 0.513 63.832 63.100 0.365 0.000 0.762 244 P CB 0.635 32.563 31.700 0.380 0.000 0.764 245 E N 3.569 123.913 120.200 0.239 0.000 2.130 245 E HA -0.284 4.069 4.350 0.004 0.000 0.196 245 E C 1.731 178.427 176.600 0.160 0.000 0.998 245 E CA 1.471 57.985 56.400 0.190 0.000 0.806 245 E CB -0.079 29.689 29.700 0.114 0.000 0.738 245 E HN 0.588 nan 8.360 nan 0.000 0.459 246 K N 0.533 121.017 120.400 0.139 0.000 2.160 246 K HA -0.200 4.122 4.320 0.004 0.000 0.206 246 K C 1.091 177.732 176.600 0.068 0.000 1.047 246 K CA 1.884 58.225 56.287 0.091 0.000 0.930 246 K CB 0.067 32.613 32.500 0.077 0.000 0.720 246 K HN 0.076 nan 8.250 nan 0.000 0.450 247 D N -0.585 119.878 120.400 0.105 0.000 2.463 247 D HA 0.008 4.651 4.640 0.004 0.000 0.237 247 D C 1.430 177.597 176.300 -0.221 0.000 1.013 247 D CA 0.580 54.532 54.000 -0.081 0.000 0.910 247 D CB -0.116 40.624 40.800 -0.100 0.000 1.080 247 D HN 0.335 nan 8.370 nan 0.000 0.498 248 W N 1.410 122.716 121.300 0.010 0.000 2.942 248 W HA 0.277 4.939 4.660 0.003 0.000 0.263 248 W C 2.066 178.545 176.519 -0.066 0.000 1.296 248 W CA -0.148 57.169 57.345 -0.047 0.000 1.504 248 W CB -0.140 29.326 29.460 0.010 0.000 1.096 248 W HN -0.142 nan 8.180 nan 0.000 0.639 249 L N 0.548 121.856 121.223 0.142 0.000 2.265 249 L HA -0.197 4.146 4.340 0.004 0.000 0.215 249 L C 1.675 178.556 176.870 0.017 0.000 1.117 249 L CA 0.987 55.868 54.840 0.068 0.000 0.782 249 L CB -0.521 41.571 42.059 0.056 0.000 0.914 249 L HN -0.034 nan 8.230 nan 0.000 0.441 250 N N -0.746 117.941 118.700 -0.022 0.000 2.314 250 N HA 0.076 4.818 4.740 0.004 0.000 0.200 250 N C -0.593 174.868 175.510 -0.081 0.000 1.135 250 N CA 0.111 53.129 53.050 -0.053 0.000 0.835 250 N CB 0.389 38.833 38.487 -0.072 0.000 0.989 250 N HN -0.091 nan 8.380 nan 0.000 0.478 251 V N 0.532 120.404 119.914 -0.071 0.000 2.628 251 V HA 0.367 4.490 4.120 0.004 0.000 0.306 251 V C 0.204 176.294 176.094 -0.007 0.000 1.045 251 V CA -1.190 61.068 62.300 -0.070 0.000 0.905 251 V CB 1.662 33.391 31.823 -0.157 0.000 0.997 251 V HN 0.274 nan 8.190 nan 0.000 0.436 252 S N 5.187 120.899 115.700 0.020 0.000 2.568 252 S HA 0.166 4.638 4.470 0.004 0.000 0.282 252 S C -1.219 173.371 174.600 -0.017 0.000 1.338 252 S CA -0.485 57.736 58.200 0.035 0.000 1.045 252 S CB 0.778 64.048 63.200 0.117 0.000 0.873 252 S HN 0.673 nan 8.310 nan 0.000 0.516 253 P HA -0.121 nan 4.420 nan 0.000 0.220 253 P C 1.101 178.367 177.300 -0.056 0.000 1.148 253 P CA 1.117 64.178 63.100 -0.064 0.000 0.803 253 P CB 0.048 31.731 31.700 -0.027 0.000 0.782 254 Q N 0.334 120.154 119.800 0.034 0.000 2.084 254 Q HA -0.099 4.243 4.340 0.004 0.000 0.202 254 Q C 2.483 178.417 176.000 -0.111 0.000 0.978 254 Q CA 2.210 58.094 55.803 0.135 0.000 0.844 254 Q CB -1.293 27.625 28.738 0.299 0.000 0.898 254 Q HN 0.222 nan 8.270 nan 0.000 0.426 255 A N 0.767 123.370 122.820 -0.362 0.000 1.902 255 A HA -0.252 4.071 4.320 0.004 0.000 0.217 255 A C 1.910 179.144 177.584 -0.582 0.000 1.181 255 A CA 1.657 53.144 52.037 -0.917 0.000 0.623 255 A CB -0.488 18.072 19.000 -0.734 0.000 0.818 255 A HN 0.395 nan 8.150 nan 0.000 0.443 256 E N -0.454 119.475 120.200 -0.451 0.000 2.077 256 E HA -0.165 4.187 4.350 0.004 0.000 0.193 256 E C 2.323 178.739 176.600 -0.307 0.000 0.989 256 E CA 1.291 57.303 56.400 -0.647 0.000 0.800 256 E CB -0.207 28.947 29.700 -0.910 0.000 0.746 256 E HN 0.643 nan 8.360 nan 0.000 0.452 257 S N 0.860 116.443 115.700 -0.195 0.000 2.359 257 S HA -0.174 4.298 4.470 0.004 0.000 0.224 257 S C 2.042 176.568 174.600 -0.123 0.000 1.035 257 S CA 1.020 59.192 58.200 -0.047 0.000 1.018 257 S CB -0.169 63.097 63.200 0.112 0.000 0.876 257 S HN 0.202 nan 8.310 nan 0.000 0.448 258 L N 1.621 122.597 121.223 -0.413 0.000 2.046 258 L HA 0.121 4.463 4.340 0.004 0.000 0.208 258 L C 2.151 178.853 176.870 -0.280 0.000 1.077 258 L CA 1.659 56.156 54.840 -0.571 0.000 0.747 258 L CB -0.805 40.714 42.059 -0.901 0.000 0.896 258 L HN 0.456 nan 8.230 nan 0.000 0.432 259 I N -0.634 119.787 120.570 -0.248 0.000 2.163 259 I HA -0.348 3.824 4.170 0.004 0.000 0.243 259 I C 2.644 178.771 176.117 0.017 0.000 1.085 259 I CA 1.384 62.624 61.300 -0.101 0.000 1.347 259 I CB -0.402 37.620 38.000 0.037 0.000 1.044 259 I HN 0.267 nan 8.210 nan 0.000 0.408 260 R N 0.238 120.838 120.500 0.167 0.000 2.105 260 R HA -0.143 4.199 4.340 0.004 0.000 0.239 260 R C 2.433 178.808 176.300 0.124 0.000 1.135 260 R CA 1.081 57.324 56.100 0.238 0.000 0.967 260 R CB -0.280 30.143 30.300 0.204 0.000 0.861 260 R HN 0.339 nan 8.270 nan 0.000 0.442 261 R N 0.596 121.132 120.500 0.060 0.000 2.090 261 R HA -0.030 4.312 4.340 0.004 0.000 0.228 261 R C 2.305 178.640 176.300 0.058 0.000 1.110 261 R CA 0.986 57.126 56.100 0.067 0.000 0.973 261 R CB -0.498 29.841 30.300 0.065 0.000 0.869 261 R HN 0.277 nan 8.270 nan 0.000 0.440 262 L N 0.399 121.619 121.223 -0.005 0.000 2.131 262 L HA -0.013 4.329 4.340 0.004 0.000 0.206 262 L C 1.696 178.513 176.870 -0.089 0.000 1.087 262 L CA 0.762 55.588 54.840 -0.023 0.000 0.767 262 L CB -0.139 41.872 42.059 -0.079 0.000 0.917 262 L HN 0.035 nan 8.230 nan 0.000 0.441 263 L N -0.391 120.698 121.223 -0.224 0.000 2.737 263 L HA 0.111 4.454 4.340 0.004 0.000 0.236 263 L C 0.253 177.177 176.870 0.090 0.000 1.219 263 L CA -0.324 54.217 54.840 -0.498 0.000 1.021 263 L CB -0.554 40.954 42.059 -0.918 0.000 1.291 263 L HN 0.044 nan 8.230 nan 0.000 0.470 264 T N 0.317 115.002 114.554 0.219 0.000 2.834 264 T HA -0.020 4.333 4.350 0.004 0.000 0.298 264 T C 1.267 176.205 174.700 0.397 0.000 0.966 264 T CA 0.149 62.416 62.100 0.279 0.000 1.141 264 T CB 1.664 70.642 68.868 0.185 0.000 0.905 264 T HN 0.271 nan 8.240 nan 0.000 0.535 265 K N 2.792 123.401 120.400 0.348 0.000 2.057 265 K HA -0.055 4.267 4.320 0.004 0.000 0.207 265 K C 1.360 178.033 176.600 0.121 0.000 1.049 265 K CA 0.692 57.130 56.287 0.252 0.000 0.931 265 K CB -0.016 32.584 32.500 0.166 0.000 0.714 265 K HN 0.542 nan 8.250 nan 0.000 0.440 266 S N 1.433 117.199 115.700 0.110 0.000 2.481 266 S HA 0.095 4.567 4.470 0.004 0.000 0.282 266 S C -1.785 172.864 174.600 0.081 0.000 1.243 266 S CA -1.515 56.727 58.200 0.070 0.000 1.078 266 S CB 0.955 64.192 63.200 0.062 0.000 0.916 266 S HN 0.116 nan 8.310 nan 0.000 0.495 267 P HA -0.023 nan 4.420 nan 0.000 0.218 267 P C 1.413 178.747 177.300 0.058 0.000 1.149 267 P CA 1.474 64.608 63.100 0.057 0.000 0.817 267 P CB -0.098 31.614 31.700 0.020 0.000 0.785 268 K N 0.204 120.630 120.400 0.044 0.000 2.217 268 K HA -0.075 4.248 4.320 0.004 0.000 0.202 268 K C 2.066 178.701 176.600 0.059 0.000 1.051 268 K CA 1.144 57.457 56.287 0.043 0.000 0.952 268 K CB -1.225 31.293 32.500 0.030 0.000 0.736 268 K HN 0.168 nan 8.250 nan 0.000 0.453 269 Q N -0.326 119.515 119.800 0.068 0.000 2.354 269 Q HA 0.055 4.398 4.340 0.004 0.000 0.203 269 Q C 0.686 176.744 176.000 0.096 0.000 0.933 269 Q CA 0.036 55.886 55.803 0.077 0.000 0.901 269 Q CB 0.074 28.856 28.738 0.073 0.000 1.007 269 Q HN 0.580 nan 8.270 nan 0.000 0.495 270 R N 1.372 121.940 120.500 0.114 0.000 2.585 270 R HA 0.038 4.381 4.340 0.004 0.000 0.275 270 R C 0.158 176.532 176.300 0.123 0.000 1.018 270 R CA -0.049 56.133 56.100 0.135 0.000 1.072 270 R CB 0.133 30.534 30.300 0.168 0.000 0.953 270 R HN 0.127 nan 8.270 nan 0.000 0.419 271 I N 3.792 124.435 120.570 0.122 0.000 2.815 271 I HA -0.077 4.096 4.170 0.004 0.000 0.291 271 I C 0.603 176.800 176.117 0.133 0.000 1.209 271 I CA 0.495 61.870 61.300 0.124 0.000 1.431 271 I CB 0.781 38.857 38.000 0.128 0.000 1.351 271 I HN 0.809 nan 8.210 nan 0.000 0.585 272 T N 2.483 117.117 114.554 0.133 0.000 2.849 272 T HA 0.168 4.521 4.350 0.004 0.000 0.284 272 T C 1.101 175.883 174.700 0.138 0.000 1.004 272 T CA -0.383 61.806 62.100 0.147 0.000 1.021 272 T CB 1.534 70.488 68.868 0.143 0.000 1.013 272 T HN 0.674 nan 8.240 nan 0.000 0.527 273 S N 0.452 116.229 115.700 0.128 0.000 2.370 273 S HA -0.094 4.378 4.470 0.004 0.000 0.226 273 S C 1.830 176.476 174.600 0.078 0.000 1.033 273 S CA 1.041 59.290 58.200 0.082 0.000 1.011 273 S CB -0.655 62.548 63.200 0.005 0.000 0.852 273 S HN 0.624 nan 8.310 nan 0.000 0.457 274 L N 1.699 122.972 121.223 0.084 0.000 2.046 274 L HA -0.132 4.210 4.340 0.004 0.000 0.208 274 L C 2.296 179.221 176.870 0.090 0.000 1.077 274 L CA 1.769 56.654 54.840 0.076 0.000 0.747 274 L CB -0.644 41.464 42.059 0.083 0.000 0.896 274 L HN 0.291 nan 8.230 nan 0.000 0.432 275 Q N -1.199 118.669 119.800 0.112 0.000 2.119 275 Q HA -0.126 4.217 4.340 0.004 0.000 0.201 275 Q C 2.276 178.385 176.000 0.181 0.000 0.972 275 Q CA 1.408 57.290 55.803 0.132 0.000 0.847 275 Q CB -0.362 28.454 28.738 0.130 0.000 0.903 275 Q HN 0.651 nan 8.270 nan 0.000 0.433 276 A N 0.921 123.856 122.820 0.192 0.000 1.940 276 A HA -0.174 4.148 4.320 0.004 0.000 0.219 276 A C 2.015 179.820 177.584 0.367 0.000 1.176 276 A CA 1.139 53.346 52.037 0.283 0.000 0.631 276 A CB -0.684 18.460 19.000 0.241 0.000 0.814 276 A HN 0.316 nan 8.150 nan 0.000 0.446 277 L N -0.501 120.805 121.223 0.138 0.000 2.265 277 L HA -0.125 4.217 4.340 0.004 0.000 0.215 277 L C 1.735 178.650 176.870 0.076 0.000 1.117 277 L CA 0.853 55.641 54.840 -0.085 0.000 0.782 277 L CB -0.289 41.685 42.059 -0.143 0.000 0.914 277 L HN 0.285 nan 8.230 nan 0.000 0.441 278 E N -1.735 118.574 120.200 0.181 0.000 2.479 278 E HA 0.023 4.375 4.350 0.004 0.000 0.193 278 E C 0.477 177.230 176.600 0.254 0.000 1.049 278 E CA 0.074 56.580 56.400 0.177 0.000 0.870 278 E CB -0.235 29.536 29.700 0.119 0.000 0.944 278 E HN 0.364 nan 8.360 nan 0.000 0.492 279 H N 1.501 120.760 119.070 0.315 0.000 2.790 279 H HA 0.001 4.560 4.556 0.004 0.000 0.358 279 H C 1.210 176.697 175.328 0.266 0.000 1.103 279 H CA 0.618 56.835 56.048 0.283 0.000 1.426 279 H CB 1.006 30.953 29.762 0.310 0.000 1.424 279 H HN 0.101 nan 8.280 nan 0.000 0.599 280 E N 3.429 123.514 120.200 -0.191 0.000 2.171 280 E HA -0.226 4.127 4.350 0.004 0.000 0.197 280 E C 1.662 178.390 176.600 0.213 0.000 0.997 280 E CA 1.212 57.603 56.400 -0.015 0.000 0.810 280 E CB -0.141 29.471 29.700 -0.145 0.000 0.738 280 E HN 0.729 nan 8.360 nan 0.000 0.467 281 W N 0.528 121.984 121.300 0.260 0.000 2.318 281 W HA -0.256 4.407 4.660 0.004 0.000 0.313 281 W C 1.712 178.162 176.519 -0.114 0.000 1.221 281 W CA 2.006 59.354 57.345 0.005 0.000 1.266 281 W CB -0.798 28.548 29.460 -0.190 0.000 1.150 281 W HN 0.114 nan 8.180 nan 0.000 0.496 282 F N 0.457 120.456 119.950 0.082 0.000 2.171 282 F HA -0.151 4.378 4.527 0.004 0.000 0.300 282 F C 2.524 178.246 175.800 -0.129 0.000 1.090 282 F CA 2.081 59.990 58.000 -0.151 0.000 1.293 282 F CB -1.263 37.727 39.000 -0.015 0.000 1.013 282 F HN 0.001 nan 8.300 nan 0.000 0.486 283 E N 0.443 120.718 120.200 0.126 0.000 2.047 283 E HA -0.196 4.157 4.350 0.004 0.000 0.191 283 E C 2.184 178.777 176.600 -0.011 0.000 0.987 283 E CA 1.031 57.463 56.400 0.052 0.000 0.799 283 E CB 0.109 29.842 29.700 0.055 0.000 0.752 283 E HN 0.073 nan 8.360 nan 0.000 0.449 284 K N 0.210 120.594 120.400 -0.027 0.000 2.103 284 K HA -0.144 4.179 4.320 0.004 0.000 0.207 284 K C 2.110 178.641 176.600 -0.115 0.000 1.048 284 K CA 1.138 57.397 56.287 -0.048 0.000 0.930 284 K CB -0.106 32.391 32.500 -0.005 0.000 0.716 284 K HN 0.239 nan 8.250 nan 0.000 0.444 285 Q N -0.353 119.301 119.800 -0.245 0.000 2.250 285 Q HA 0.139 4.481 4.340 0.004 0.000 0.200 285 Q C 2.099 177.987 176.000 -0.187 0.000 0.941 285 Q CA 0.689 56.309 55.803 -0.305 0.000 0.872 285 Q CB 0.417 28.750 28.738 -0.674 0.000 0.965 285 Q HN 0.291 nan 8.270 nan 0.000 0.480 286 L N -0.508 120.637 121.223 -0.130 0.000 2.672 286 L HA 0.229 4.571 4.340 0.004 0.000 0.236 286 L C 0.965 177.815 176.870 -0.034 0.000 1.092 286 L CA -0.183 54.618 54.840 -0.066 0.000 0.887 286 L CB 0.548 42.592 42.059 -0.025 0.000 1.168 286 L HN -0.102 nan 8.230 nan 0.000 0.502 287 S N 0.189 115.873 115.700 -0.027 0.000 2.549 287 S HA 0.030 4.503 4.470 0.004 0.000 0.283 287 S C 1.332 175.921 174.600 -0.017 0.000 1.320 287 S CA 0.048 58.240 58.200 -0.014 0.000 1.058 287 S CB 0.967 64.164 63.200 -0.005 0.000 0.882 287 S HN 0.354 nan 8.310 nan 0.000 0.498 288 S N 3.155 118.848 115.700 -0.012 0.000 2.558 288 S HA 0.089 4.562 4.470 0.004 0.000 0.217 288 S C 0.834 175.429 174.600 -0.009 0.000 0.975 288 S CA 0.013 58.206 58.200 -0.012 0.000 0.912 288 S CB -0.182 63.013 63.200 -0.010 0.000 0.776 288 S HN 0.648 nan 8.310 nan 0.000 0.526 289 S N 3.374 119.070 115.700 -0.006 0.000 2.515 289 S HA 0.209 4.681 4.470 0.004 0.000 0.285 289 S C -1.586 173.011 174.600 -0.005 0.000 1.265 289 S CA -1.188 57.009 58.200 -0.004 0.000 1.079 289 S CB 0.581 63.781 63.200 -0.001 0.000 0.877 289 S HN 0.138 nan 8.310 nan 0.000 0.493 290 P HA -0.101 nan 4.420 nan 0.000 0.220 290 P C 1.761 179.059 177.300 -0.004 0.000 1.144 290 P CA 0.364 63.461 63.100 -0.005 0.000 0.800 290 P CB 0.017 31.715 31.700 -0.004 0.000 0.772 291 R N 0.241 120.740 120.500 -0.002 0.000 2.139 291 R HA -0.103 4.240 4.340 0.004 0.000 0.243 291 R C 1.403 177.702 176.300 -0.001 0.000 1.145 291 R CA 1.590 57.689 56.100 -0.001 0.000 0.976 291 R CB -1.788 28.512 30.300 0.001 0.000 0.866 291 R HN 0.346 nan 8.270 nan 0.000 0.449 292 N N 0.206 118.904 118.700 -0.004 0.000 2.276 292 N HA 0.132 4.874 4.740 0.004 0.000 0.212 292 N C 1.171 176.675 175.510 -0.010 0.000 1.127 292 N CA 0.145 53.191 53.050 -0.007 0.000 0.834 292 N CB 0.282 38.763 38.487 -0.011 0.000 1.014 292 N HN 0.333 nan 8.380 nan 0.000 0.491 293 L N -0.268 120.950 121.223 -0.008 0.000 2.131 293 L HA -0.047 4.295 4.340 0.004 0.000 0.210 293 L C 0.658 177.524 176.870 -0.006 0.000 1.092 293 L CA 1.102 55.937 54.840 -0.008 0.000 0.759 293 L CB 0.044 42.099 42.059 -0.007 0.000 0.903 293 L HN 0.154 nan 8.230 nan 0.000 0.435 294 L N 0.000 121.221 121.223 -0.003 0.000 2.949 294 L HA 0.000 4.342 4.340 0.004 0.000 0.249 294 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 294 L CB 0.000 42.059 42.059 0.000 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502