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 3fhy_1_A DATA FIRST_RESID 4 DATA SEQUENCE ECRVLSIQSH VIRGYVGNRA ATFPLQVLGF EIDAVNSVQF SNHTGYAHWK DATA SEQUENCE GQVLNSDELQ ELYEGLRLNN MNKYDYVLTG YTRDKSFLAM VVDIVQELKQ DATA SEQUENCE QNPRLVYVCD PVLGDKWDGE GSMYVPEDLL PVYKEKVVPL ADIITPNQFE DATA SEQUENCE AELLSGRKIH SQEEALRVMD MLHSMGPDTV VITSSDLPSP QGSNYLIVLG DATA SEQUENCE SQRRRNPXXX VVMERIRMDI RKVDAVFVGT GNLFAAMLLA WTHKHPNNLK DATA SEQUENCE VACEKTVSTL HHVLQRTIQC AKAQAGEGVR PSPMQLELRM VQSKRDIEDP DATA SEQUENCE EIVVQATVL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.576 176.600 -0.040 0.000 1.382 4 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 4 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 5 C N 4.587 123.829 119.300 -0.097 0.000 2.264 5 C HA 0.634 5.096 4.460 0.002 0.000 0.324 5 C C -0.077 174.989 174.990 0.126 0.000 1.267 5 C CA -0.344 58.670 59.018 -0.007 0.000 1.618 5 C CB -0.519 27.071 27.740 -0.250 0.000 2.278 5 C HN 0.539 nan 8.230 nan 0.000 0.499 6 R N 4.262 124.886 120.500 0.206 0.000 2.346 6 R HA 0.698 5.040 4.340 0.002 0.000 0.311 6 R C -1.147 175.430 176.300 0.462 0.000 0.983 6 R CA -0.509 55.764 56.100 0.287 0.000 0.880 6 R CB 1.589 31.985 30.300 0.160 0.000 1.100 6 R HN 0.526 nan 8.270 nan 0.000 0.453 7 V N 4.296 124.449 119.914 0.398 0.000 2.540 7 V HA 0.261 4.383 4.120 0.002 0.000 0.302 7 V C -0.830 175.291 176.094 0.045 0.000 1.035 7 V CA -0.927 61.520 62.300 0.246 0.000 0.873 7 V CB 1.851 33.729 31.823 0.092 0.000 0.992 7 V HN 0.489 nan 8.190 nan 0.000 0.428 8 L N 4.612 125.670 121.223 -0.276 0.000 2.272 8 L HA 0.606 4.948 4.340 0.002 0.000 0.284 8 L C 0.184 176.946 176.870 -0.181 0.000 1.045 8 L CA 0.483 55.009 54.840 -0.524 0.000 0.842 8 L CB 1.198 42.630 42.059 -1.046 0.000 1.224 8 L HN 0.673 nan 8.230 nan 0.000 0.430 9 S N 6.364 122.022 115.700 -0.070 0.000 2.448 9 S HA 0.599 5.071 4.470 0.002 0.000 0.320 9 S C -0.325 174.297 174.600 0.037 0.000 1.071 9 S CA -0.600 57.603 58.200 0.006 0.000 1.113 9 S CB 0.124 63.339 63.200 0.025 0.000 0.972 9 S HN 0.542 nan 8.310 nan 0.000 0.465 10 I N 5.500 126.110 120.570 0.067 0.000 2.347 10 I HA 0.400 4.571 4.170 0.002 0.000 0.283 10 I C 0.234 176.450 176.117 0.166 0.000 1.058 10 I CA -0.204 61.169 61.300 0.122 0.000 1.202 10 I CB 0.666 38.739 38.000 0.121 0.000 1.386 10 I HN 0.616 nan 8.210 nan 0.000 0.475 11 Q N 2.712 122.601 119.800 0.148 0.000 2.814 11 Q HA 0.467 4.808 4.340 0.002 0.000 0.322 11 Q C -0.732 175.335 176.000 0.112 0.000 0.888 11 Q CA -0.989 54.894 55.803 0.134 0.000 0.768 11 Q CB 2.089 30.900 28.738 0.122 0.000 1.443 11 Q HN 0.485 nan 8.270 nan 0.000 0.497 12 S N 0.315 116.065 115.700 0.082 0.000 2.584 12 S HA 0.176 4.647 4.470 0.002 0.000 0.270 12 S C -0.753 173.914 174.600 0.111 0.000 1.346 12 S CA -0.057 58.174 58.200 0.052 0.000 1.018 12 S CB 0.187 63.361 63.200 -0.043 0.000 0.899 12 S HN 0.481 nan 8.310 nan 0.000 0.542 13 H N -0.016 119.069 119.070 0.025 0.000 2.600 13 H HA 0.626 5.184 4.556 0.002 0.000 0.357 13 H C -0.847 174.503 175.328 0.038 0.000 1.106 13 H CA -0.725 55.342 56.048 0.032 0.000 1.193 13 H CB 1.038 30.829 29.762 0.048 0.000 1.594 13 H HN 0.453 nan 8.280 nan 0.000 0.526 14 V N 3.164 122.776 119.914 -0.503 0.000 2.914 14 V HA 0.397 4.519 4.120 0.002 0.000 0.314 14 V C 0.645 176.434 176.094 -0.509 0.000 1.084 14 V CA -0.792 61.327 62.300 -0.301 0.000 0.963 14 V CB 1.676 33.382 31.823 -0.194 0.000 1.025 14 V HN 0.874 nan 8.190 nan 0.000 0.432 15 I N 0.297 120.722 120.570 -0.241 0.000 2.277 15 I HA 0.140 4.311 4.170 0.002 0.000 0.243 15 I C 1.407 177.389 176.117 -0.224 0.000 1.094 15 I CA 1.027 62.218 61.300 -0.181 0.000 1.393 15 I CB 0.116 38.075 38.000 -0.069 0.000 1.078 15 I HN 0.752 nan 8.210 nan 0.000 0.417 16 R N 1.126 121.488 120.500 -0.231 0.000 2.387 16 R HA 0.610 4.952 4.340 0.002 0.000 0.314 16 R C -0.418 175.716 176.300 -0.277 0.000 0.958 16 R CA 0.140 56.094 56.100 -0.243 0.000 0.846 16 R CB 1.004 31.171 30.300 -0.221 0.000 1.147 16 R HN 0.331 nan 8.270 nan 0.000 0.447 17 G N 2.317 110.906 108.800 -0.352 0.000 2.434 17 G HA2 -0.085 3.877 3.960 0.002 0.000 0.671 17 G HA3 -0.085 3.877 3.960 0.002 0.000 0.671 17 G C -1.846 172.656 174.900 -0.663 0.000 1.280 17 G CA -0.567 44.359 45.100 -0.290 0.000 0.975 17 G HN 0.415 nan 8.290 nan 0.000 0.510 18 Y N 0.017 120.349 120.300 0.054 0.000 2.445 18 Y HA 0.573 5.124 4.550 0.002 0.000 0.332 18 Y C 0.551 176.479 175.900 0.048 0.000 1.037 18 Y CA -0.224 57.898 58.100 0.037 0.000 1.296 18 Y CB 1.779 40.260 38.460 0.036 0.000 1.099 18 Y HN 1.166 nan 8.280 nan 0.000 0.496 19 V N -0.585 119.378 119.914 0.081 0.000 3.147 19 V HA 1.021 5.143 4.120 0.002 0.000 0.306 19 V C 0.422 176.534 176.094 0.031 0.000 1.209 19 V CA -0.378 61.949 62.300 0.046 0.000 1.023 19 V CB 1.364 33.179 31.823 -0.013 0.000 1.059 19 V HN 0.975 nan 8.190 nan 0.000 0.435 20 G N 2.587 111.409 108.800 0.036 0.000 2.622 20 G HA2 -0.402 3.559 3.960 0.002 0.000 0.307 20 G HA3 -0.402 3.559 3.960 0.002 0.000 0.307 20 G C 0.716 175.671 174.900 0.091 0.000 1.226 20 G CA 1.304 46.441 45.100 0.062 0.000 0.997 20 G HN 1.211 nan 8.290 nan 0.000 0.551 21 N N 0.325 119.091 118.700 0.110 0.000 2.289 21 N HA -0.061 4.681 4.740 0.002 0.000 0.184 21 N C 2.406 178.012 175.510 0.160 0.000 1.016 21 N CA 0.814 53.947 53.050 0.137 0.000 0.872 21 N CB -0.096 38.490 38.487 0.165 0.000 0.973 21 N HN 0.293 nan 8.380 nan 0.000 0.433 22 R N 0.556 121.135 120.500 0.132 0.000 2.115 22 R HA 0.007 4.348 4.340 0.002 0.000 0.230 22 R C 1.833 178.299 176.300 0.277 0.000 1.111 22 R CA 0.902 57.083 56.100 0.134 0.000 0.976 22 R CB -0.450 29.801 30.300 -0.083 0.000 0.870 22 R HN 0.236 nan 8.270 nan 0.000 0.445 23 A N 0.116 123.067 122.820 0.219 0.000 2.081 23 A HA 0.205 4.527 4.320 0.002 0.000 0.214 23 A C 2.100 179.776 177.584 0.154 0.000 1.158 23 A CA 1.050 53.218 52.037 0.218 0.000 0.724 23 A CB -0.033 19.064 19.000 0.161 0.000 0.826 23 A HN 0.287 nan 8.150 nan 0.000 0.463 24 A N -1.039 121.856 122.820 0.125 0.000 1.943 24 A HA 0.112 4.434 4.320 0.002 0.000 0.213 24 A C 2.209 179.830 177.584 0.062 0.000 1.181 24 A CA 1.789 53.867 52.037 0.068 0.000 0.653 24 A CB -0.848 18.182 19.000 0.050 0.000 0.833 24 A HN 0.341 nan 8.150 nan 0.000 0.451 25 T N -0.235 114.393 114.554 0.123 0.000 2.614 25 T HA -0.120 4.231 4.350 0.002 0.000 0.263 25 T C 1.649 176.442 174.700 0.156 0.000 1.055 25 T CA 1.641 63.819 62.100 0.130 0.000 1.162 25 T CB -0.526 68.441 68.868 0.165 0.000 0.863 25 T HN 0.380 nan 8.240 nan 0.000 0.414 26 F N 4.068 124.064 119.950 0.075 0.000 2.043 26 F HA -0.132 4.397 4.527 0.002 0.000 0.297 26 F C -0.727 175.088 175.800 0.025 0.000 1.118 26 F CA 1.360 59.397 58.000 0.061 0.000 1.202 26 F CB -1.421 37.626 39.000 0.079 0.000 0.965 26 F HN 0.136 nan 8.300 nan 0.000 0.482 27 P HA -0.219 nan 4.420 nan 0.000 0.216 27 P C 2.257 179.426 177.300 -0.219 0.000 1.153 27 P CA 1.967 64.948 63.100 -0.199 0.000 0.858 27 P CB -0.292 31.373 31.700 -0.059 0.000 0.789 28 L N -0.828 120.292 121.223 -0.171 0.000 2.093 28 L HA -0.158 4.184 4.340 0.002 0.000 0.208 28 L C 3.026 179.876 176.870 -0.034 0.000 1.085 28 L CA 1.471 56.193 54.840 -0.196 0.000 0.755 28 L CB -0.862 41.047 42.059 -0.250 0.000 0.904 28 L HN -0.013 nan 8.230 nan 0.000 0.435 29 Q N -0.789 118.974 119.800 -0.062 0.000 2.079 29 Q HA -0.178 4.163 4.340 0.002 0.000 0.200 29 Q C 2.351 178.280 176.000 -0.118 0.000 0.974 29 Q CA 1.397 57.177 55.803 -0.038 0.000 0.840 29 Q CB -0.178 28.555 28.738 -0.009 0.000 0.898 29 Q HN 0.319 nan 8.270 nan 0.000 0.430 30 V N 1.151 120.887 119.914 -0.296 0.000 2.392 30 V HA -0.234 3.888 4.120 0.002 0.000 0.249 30 V C 1.846 177.847 176.094 -0.154 0.000 1.059 30 V CA 1.475 63.583 62.300 -0.320 0.000 1.051 30 V CB -0.326 31.170 31.823 -0.544 0.000 0.658 30 V HN 0.358 nan 8.190 nan 0.000 0.455 31 L N 0.281 121.444 121.223 -0.101 0.000 2.627 31 L HA 0.298 4.639 4.340 0.002 0.000 0.232 31 L C 1.596 178.465 176.870 -0.001 0.000 1.150 31 L CA 0.737 55.557 54.840 -0.033 0.000 0.917 31 L CB -0.514 41.501 42.059 -0.073 0.000 1.104 31 L HN 0.526 nan 8.230 nan 0.000 0.445 32 G N -0.724 108.054 108.800 -0.036 0.000 2.143 32 G HA2 -0.299 3.662 3.960 0.002 0.000 0.249 32 G HA3 -0.299 3.662 3.960 0.002 0.000 0.249 32 G C 0.051 174.813 174.900 -0.230 0.000 0.981 32 G CA -0.349 44.667 45.100 -0.140 0.000 0.665 32 G HN 0.179 nan 8.290 nan 0.000 0.528 33 F N 0.604 120.468 119.950 -0.143 0.000 2.377 33 F HA 0.534 5.062 4.527 0.002 0.000 0.328 33 F C 0.929 176.692 175.800 -0.062 0.000 1.094 33 F CA -1.086 56.838 58.000 -0.127 0.000 1.093 33 F CB 0.900 39.789 39.000 -0.186 0.000 1.214 33 F HN -0.118 nan 8.300 nan 0.000 0.518 34 E N 3.249 123.530 120.200 0.135 0.000 1.932 34 E HA 0.154 4.505 4.350 0.002 0.000 0.259 34 E C -0.396 176.308 176.600 0.173 0.000 1.099 34 E CA -0.152 56.317 56.400 0.115 0.000 0.970 34 E CB 0.707 30.453 29.700 0.077 0.000 1.143 34 E HN 0.513 nan 8.360 nan 0.000 0.441 35 I N 1.523 122.182 120.570 0.149 0.000 2.365 35 I HA 0.140 4.311 4.170 0.002 0.000 0.291 35 I C -0.743 175.450 176.117 0.127 0.000 1.004 35 I CA -0.475 60.904 61.300 0.130 0.000 1.311 35 I CB 0.734 38.774 38.000 0.067 0.000 1.401 35 I HN -0.023 nan 8.210 nan 0.000 0.491 36 D N 7.641 128.126 120.400 0.141 0.000 2.303 36 D HA 0.465 5.106 4.640 0.002 0.000 0.236 36 D C -0.475 175.864 176.300 0.065 0.000 1.068 36 D CA -0.059 54.018 54.000 0.127 0.000 0.830 36 D CB 2.002 42.934 40.800 0.220 0.000 1.109 36 D HN 0.621 nan 8.370 nan 0.000 0.496 37 A N 2.389 125.248 122.820 0.064 0.000 2.249 37 A HA 0.487 4.808 4.320 0.002 0.000 0.314 37 A C -0.218 177.398 177.584 0.053 0.000 1.290 37 A CA -0.626 51.446 52.037 0.058 0.000 0.893 37 A CB 0.541 19.584 19.000 0.070 0.000 1.165 37 A HN 0.372 nan 8.150 nan 0.000 0.530 38 V N 4.038 123.989 119.914 0.062 0.000 2.364 38 V HA 0.115 4.236 4.120 0.002 0.000 0.272 38 V C 0.203 176.365 176.094 0.112 0.000 1.036 38 V CA -0.494 61.855 62.300 0.082 0.000 0.880 38 V CB 0.682 32.557 31.823 0.086 0.000 0.991 38 V HN 0.922 nan 8.190 nan 0.000 0.460 39 N N 3.179 121.937 118.700 0.097 0.000 2.415 39 N HA 0.065 4.806 4.740 0.002 0.000 0.250 39 N C 1.415 177.005 175.510 0.134 0.000 1.127 39 N CA 0.088 53.206 53.050 0.114 0.000 0.945 39 N CB 0.870 39.400 38.487 0.071 0.000 1.196 39 N HN 0.821 nan 8.380 nan 0.000 0.499 40 S N 1.536 117.311 115.700 0.125 0.000 2.419 40 S HA -0.096 4.376 4.470 0.002 0.000 0.235 40 S C 0.777 175.323 174.600 -0.090 0.000 1.019 40 S CA 0.799 58.997 58.200 -0.002 0.000 0.982 40 S CB -0.283 62.832 63.200 -0.141 0.000 0.789 40 S HN 0.405 nan 8.310 nan 0.000 0.490 41 V N -2.268 117.666 119.914 0.034 0.000 3.242 41 V HA 0.670 4.791 4.120 0.002 0.000 0.298 41 V C -1.725 174.515 176.094 0.243 0.000 1.352 41 V CA -1.052 61.328 62.300 0.134 0.000 1.052 41 V CB 1.870 33.745 31.823 0.087 0.000 1.101 41 V HN 0.272 nan 8.190 nan 0.000 0.446 42 Q N 1.538 121.561 119.800 0.371 0.000 2.337 42 Q HA 0.633 4.974 4.340 0.002 0.000 0.260 42 Q C -2.364 173.889 176.000 0.421 0.000 0.982 42 Q CA -0.401 55.611 55.803 0.349 0.000 0.734 42 Q CB 1.498 30.370 28.738 0.224 0.000 1.272 42 Q HN 0.744 nan 8.270 nan 0.000 0.461 43 F N 0.224 120.193 119.950 0.032 0.000 2.575 43 F HA 0.334 4.863 4.527 0.002 0.000 0.330 43 F C 1.559 177.345 175.800 -0.024 0.000 1.056 43 F CA -0.532 57.482 58.000 0.023 0.000 0.964 43 F CB 1.954 40.957 39.000 0.006 0.000 1.258 43 F HN 0.665 nan 8.300 nan 0.000 0.484 44 S N 0.524 116.290 115.700 0.109 0.000 2.402 44 S HA -0.034 4.437 4.470 0.002 0.000 0.229 44 S C 0.054 174.612 174.600 -0.070 0.000 1.021 44 S CA 1.280 59.477 58.200 -0.004 0.000 0.974 44 S CB -0.836 62.347 63.200 -0.029 0.000 0.800 44 S HN 0.813 nan 8.310 nan 0.000 0.484 45 N N -0.732 117.957 118.700 -0.017 0.000 3.261 45 N HA 0.349 5.091 4.740 0.002 0.000 0.248 45 N C -1.049 174.439 175.510 -0.038 0.000 1.498 45 N CA -0.836 52.115 53.050 -0.165 0.000 0.884 45 N CB 0.145 38.309 38.487 -0.540 0.000 1.428 45 N HN 0.358 nan 8.380 nan 0.000 0.517 46 H N -2.491 116.595 119.070 0.028 0.000 2.671 46 H HA 0.324 4.882 4.556 0.002 0.000 0.372 46 H C 1.040 176.249 175.328 -0.197 0.000 1.227 46 H CA 0.236 56.205 56.048 -0.133 0.000 1.426 46 H CB 0.206 29.884 29.762 -0.140 0.000 1.480 46 H HN 0.766 nan 8.280 nan 0.000 0.611 47 T N -2.241 112.077 114.554 -0.394 0.000 3.163 47 T HA 0.019 4.371 4.350 0.002 0.000 0.260 47 T C 1.864 176.402 174.700 -0.270 0.000 1.156 47 T CA 0.377 61.895 62.100 -0.970 0.000 1.072 47 T CB -0.821 67.174 68.868 -1.454 0.000 0.937 47 T HN 0.772 nan 8.240 nan 0.000 0.528 48 G N -0.514 108.423 108.800 0.228 0.000 2.650 48 G HA2 0.161 4.122 3.960 0.002 0.000 0.214 48 G HA3 0.161 4.122 3.960 0.002 0.000 0.214 48 G C 0.034 174.978 174.900 0.074 0.000 1.136 48 G CA -0.229 44.911 45.100 0.067 0.000 0.789 48 G HN 0.534 nan 8.290 nan 0.000 0.536 49 Y N -0.855 119.530 120.300 0.141 0.000 2.334 49 Y HA 0.457 5.009 4.550 0.002 0.000 0.325 49 Y C 1.768 177.764 175.900 0.160 0.000 1.308 49 Y CA -0.237 57.922 58.100 0.097 0.000 1.389 49 Y CB 1.184 39.666 38.460 0.038 0.000 1.328 49 Y HN 0.015 nan 8.280 nan 0.000 0.532 50 A N 0.347 123.292 122.820 0.209 0.000 1.883 50 A HA -0.102 4.220 4.320 0.002 0.000 0.217 50 A C 0.491 177.915 177.584 -0.266 0.000 1.186 50 A CA 1.480 53.460 52.037 -0.095 0.000 0.624 50 A CB -0.646 18.212 19.000 -0.238 0.000 0.822 50 A HN 0.739 nan 8.150 nan 0.000 0.444 51 H N -3.620 115.568 119.070 0.197 0.000 2.797 51 H HA 0.516 5.073 4.556 0.002 0.000 0.362 51 H C -1.024 174.478 175.328 0.289 0.000 1.183 51 H CA -0.076 56.008 56.048 0.059 0.000 1.197 51 H CB 1.310 31.054 29.762 -0.030 0.000 1.835 51 H HN 0.659 nan 8.280 nan 0.000 0.567 52 W N 0.006 121.398 121.300 0.153 0.000 3.954 52 W HA 0.492 5.153 4.660 0.002 0.000 0.268 52 W C -2.341 174.187 176.519 0.016 0.000 1.285 52 W CA -0.891 56.511 57.345 0.095 0.000 1.240 52 W CB 0.564 30.147 29.460 0.204 0.000 1.247 52 W HN 0.201 nan 8.180 nan 0.000 0.553 53 K N 2.418 122.884 120.400 0.110 0.000 2.443 53 K HA 0.909 5.230 4.320 0.002 0.000 0.251 53 K C -0.147 176.171 176.600 -0.471 0.000 0.972 53 K CA -0.616 55.572 56.287 -0.165 0.000 0.833 53 K CB 2.050 34.465 32.500 -0.143 0.000 1.317 53 K HN 1.202 nan 8.250 nan 0.000 0.441 54 G N 0.637 109.003 108.800 -0.724 0.000 2.313 54 G HA2 0.350 4.311 3.960 0.002 0.000 0.296 54 G HA3 0.350 4.311 3.960 0.002 0.000 0.296 54 G C -1.960 172.589 174.900 -0.586 0.000 1.356 54 G CA -0.661 43.912 45.100 -0.879 0.000 0.833 54 G HN 0.298 nan 8.290 nan 0.000 0.552 55 Q N -0.980 118.679 119.800 -0.235 0.000 2.413 55 Q HA 0.717 5.058 4.340 0.002 0.000 0.276 55 Q C 0.306 176.407 176.000 0.168 0.000 1.099 55 Q CA -0.834 54.959 55.803 -0.016 0.000 0.814 55 Q CB 2.613 31.353 28.738 0.004 0.000 1.379 55 Q HN 1.257 nan 8.270 nan 0.000 0.436 56 V N -0.900 119.114 119.914 0.166 0.000 3.302 56 V HA 0.723 4.845 4.120 0.002 0.000 0.316 56 V C -0.940 175.210 176.094 0.093 0.000 1.111 56 V CA -1.019 61.369 62.300 0.147 0.000 1.029 56 V CB 1.314 33.198 31.823 0.102 0.000 1.170 56 V HN 0.672 nan 8.190 nan 0.000 0.452 57 L N 3.179 124.435 121.223 0.055 0.000 2.316 57 L HA 0.581 4.922 4.340 0.002 0.000 0.280 57 L C -0.237 176.765 176.870 0.220 0.000 1.006 57 L CA -0.257 54.667 54.840 0.141 0.000 0.836 57 L CB 0.900 43.081 42.059 0.204 0.000 1.221 57 L HN 1.044 nan 8.230 nan 0.000 0.418 58 N N 1.794 120.617 118.700 0.205 0.000 2.424 58 N HA 0.132 4.874 4.740 0.002 0.000 0.257 58 N C 0.984 176.666 175.510 0.286 0.000 1.250 58 N CA 0.114 53.305 53.050 0.234 0.000 0.946 58 N CB 0.628 39.195 38.487 0.134 0.000 1.175 58 N HN 0.586 nan 8.380 nan 0.000 0.477 59 S N -0.812 115.028 115.700 0.234 0.000 2.400 59 S HA -0.223 4.249 4.470 0.002 0.000 0.232 59 S C 0.860 175.465 174.600 0.009 0.000 1.025 59 S CA 1.194 59.429 58.200 0.057 0.000 0.993 59 S CB -0.476 62.733 63.200 0.016 0.000 0.808 59 S HN 0.638 nan 8.310 nan 0.000 0.478 60 D N 1.729 122.158 120.400 0.047 0.000 2.149 60 D HA -0.030 4.611 4.640 0.002 0.000 0.201 60 D C 1.998 178.324 176.300 0.043 0.000 0.972 60 D CA 1.154 55.174 54.000 0.033 0.000 0.835 60 D CB -0.260 40.562 40.800 0.037 0.000 0.966 60 D HN 0.668 nan 8.370 nan 0.000 0.476 61 E N 0.444 120.687 120.200 0.072 0.000 2.107 61 E HA -0.113 4.238 4.350 0.002 0.000 0.191 61 E C 2.112 178.758 176.600 0.077 0.000 0.982 61 E CA 0.145 56.593 56.400 0.080 0.000 0.809 61 E CB -0.003 29.759 29.700 0.105 0.000 0.756 61 E HN 0.090 nan 8.360 nan 0.000 0.459 62 L N 1.575 122.838 121.223 0.067 0.000 1.994 62 L HA -0.254 4.087 4.340 0.002 0.000 0.208 62 L C 2.471 179.344 176.870 0.004 0.000 1.071 62 L CA 2.003 56.843 54.840 -0.000 0.000 0.745 62 L CB -0.586 41.321 42.059 -0.252 0.000 0.892 62 L HN 0.065 nan 8.230 nan 0.000 0.431 63 Q N -0.631 119.162 119.800 -0.012 0.000 2.084 63 Q HA -0.286 4.055 4.340 0.002 0.000 0.202 63 Q C 2.232 178.284 176.000 0.086 0.000 0.978 63 Q CA 2.079 57.904 55.803 0.038 0.000 0.844 63 Q CB -0.262 28.480 28.738 0.006 0.000 0.898 63 Q HN 0.725 nan 8.270 nan 0.000 0.426 64 E N 0.082 120.315 120.200 0.055 0.000 2.033 64 E HA -0.234 4.117 4.350 0.002 0.000 0.199 64 E C 2.104 178.733 176.600 0.048 0.000 1.011 64 E CA 1.594 58.022 56.400 0.047 0.000 0.815 64 E CB -0.192 29.532 29.700 0.040 0.000 0.755 64 E HN 0.439 nan 8.360 nan 0.000 0.451 65 L N -0.086 121.172 121.223 0.059 0.000 2.043 65 L HA -0.234 4.108 4.340 0.002 0.000 0.212 65 L C 2.603 179.508 176.870 0.057 0.000 1.075 65 L CA 1.598 56.471 54.840 0.056 0.000 0.752 65 L CB -0.610 41.492 42.059 0.071 0.000 0.891 65 L HN 0.320 nan 8.230 nan 0.000 0.432 66 Y N 0.938 121.236 120.300 -0.005 0.000 2.242 66 Y HA -0.235 4.316 4.550 0.002 0.000 0.291 66 Y C 2.414 178.319 175.900 0.008 0.000 1.137 66 Y CA 1.601 59.700 58.100 -0.000 0.000 1.181 66 Y CB -0.149 38.293 38.460 -0.031 0.000 0.989 66 Y HN 0.200 nan 8.280 nan 0.000 0.527 67 E N -0.469 119.681 120.200 -0.083 0.000 2.077 67 E HA -0.162 4.190 4.350 0.002 0.000 0.193 67 E C 2.419 178.924 176.600 -0.159 0.000 0.989 67 E CA 1.004 57.327 56.400 -0.129 0.000 0.800 67 E CB -0.523 29.175 29.700 -0.004 0.000 0.746 67 E HN 0.642 nan 8.360 nan 0.000 0.452 68 G N 1.152 109.891 108.800 -0.102 0.000 2.418 68 G HA2 -0.232 3.730 3.960 0.002 0.000 0.217 68 G HA3 -0.232 3.730 3.960 0.002 0.000 0.217 68 G C 1.567 176.399 174.900 -0.114 0.000 1.158 68 G CA 0.464 45.517 45.100 -0.079 0.000 0.771 68 G HN 0.083 nan 8.290 nan 0.000 0.545 69 L N -0.386 120.743 121.223 -0.157 0.000 2.046 69 L HA -0.026 4.315 4.340 0.002 0.000 0.208 69 L C 2.957 179.685 176.870 -0.236 0.000 1.077 69 L CA 1.121 55.865 54.840 -0.159 0.000 0.747 69 L CB -0.399 41.587 42.059 -0.121 0.000 0.896 69 L HN 0.163 nan 8.230 nan 0.000 0.432 70 R N 0.632 120.886 120.500 -0.410 0.000 2.070 70 R HA -0.169 4.173 4.340 0.002 0.000 0.233 70 R C 2.397 178.597 176.300 -0.167 0.000 1.137 70 R CA 1.487 57.383 56.100 -0.340 0.000 0.945 70 R CB -0.345 29.710 30.300 -0.408 0.000 0.845 70 R HN 0.284 nan 8.270 nan 0.000 0.430 71 L N 0.896 122.037 121.223 -0.136 0.000 2.089 71 L HA -0.253 4.088 4.340 0.002 0.000 0.213 71 L C 1.635 178.465 176.870 -0.068 0.000 1.079 71 L CA 1.306 56.098 54.840 -0.081 0.000 0.758 71 L CB -0.503 41.518 42.059 -0.064 0.000 0.891 71 L HN 0.297 nan 8.230 nan 0.000 0.433 72 N N 0.046 118.700 118.700 -0.075 0.000 2.398 72 N HA -0.041 4.700 4.740 0.002 0.000 0.188 72 N C -0.033 175.438 175.510 -0.065 0.000 1.122 72 N CA 0.165 53.179 53.050 -0.060 0.000 0.866 72 N CB 0.089 38.544 38.487 -0.053 0.000 0.970 72 N HN 0.236 nan 8.380 nan 0.000 0.462 73 N N -0.197 118.457 118.700 -0.077 0.000 2.758 73 N HA -0.162 4.579 4.740 0.002 0.000 0.248 73 N C -0.086 175.371 175.510 -0.089 0.000 1.076 73 N CA 0.487 53.493 53.050 -0.073 0.000 0.696 73 N CB -1.282 37.173 38.487 -0.054 0.000 0.979 73 N HN 0.307 nan 8.380 nan 0.000 0.550 74 M N -0.595 118.940 119.600 -0.107 0.000 2.405 74 M HA 0.154 4.636 4.480 0.002 0.000 0.292 74 M C 0.826 177.029 176.300 -0.160 0.000 1.111 74 M CA -0.114 55.103 55.300 -0.139 0.000 0.979 74 M CB 0.263 32.803 32.600 -0.100 0.000 1.426 74 M HN 0.249 nan 8.290 nan 0.000 0.509 75 N N 1.510 120.155 118.700 -0.093 0.000 2.466 75 N HA 0.046 4.787 4.740 0.002 0.000 0.251 75 N C -0.878 174.670 175.510 0.063 0.000 1.164 75 N CA -0.038 53.040 53.050 0.047 0.000 0.888 75 N CB 0.009 38.502 38.487 0.011 0.000 1.177 75 N HN 0.264 nan 8.380 nan 0.000 0.498 76 K N 1.281 121.599 120.400 -0.137 0.000 2.521 76 K HA 0.258 4.580 4.320 0.002 0.000 0.248 76 K C -1.297 175.158 176.600 -0.243 0.000 0.978 76 K CA -0.477 55.751 56.287 -0.098 0.000 0.947 76 K CB 0.897 33.341 32.500 -0.094 0.000 1.165 76 K HN 0.069 nan 8.250 nan 0.000 0.445 77 Y N 0.333 120.660 120.300 0.045 0.000 2.587 77 Y HA 0.180 4.731 4.550 0.002 0.000 0.337 77 Y C 1.094 177.018 175.900 0.039 0.000 1.065 77 Y CA -0.617 57.518 58.100 0.058 0.000 1.126 77 Y CB 1.523 40.030 38.460 0.077 0.000 1.279 77 Y HN 0.481 nan 8.280 nan 0.000 0.489 78 D N -0.057 120.494 120.400 0.253 0.000 2.324 78 D HA 0.020 4.661 4.640 0.002 0.000 0.212 78 D C -0.713 175.516 176.300 -0.118 0.000 0.984 78 D CA 1.266 55.312 54.000 0.076 0.000 0.885 78 D CB 0.507 41.407 40.800 0.168 0.000 0.996 78 D HN 0.345 nan 8.370 nan 0.000 0.505 79 Y N -0.652 119.755 120.300 0.179 0.000 2.588 79 Y HA 0.456 5.008 4.550 0.003 0.000 0.343 79 Y C -0.379 175.571 175.900 0.083 0.000 1.065 79 Y CA -1.008 57.170 58.100 0.131 0.000 1.038 79 Y CB 2.163 40.677 38.460 0.090 0.000 1.297 79 Y HN -0.431 nan 8.280 nan 0.000 0.467 80 V N 2.783 122.855 119.914 0.263 0.000 2.709 80 V HA 0.512 4.634 4.120 0.002 0.000 0.308 80 V C -1.507 174.741 176.094 0.257 0.000 1.062 80 V CA -0.699 61.674 62.300 0.121 0.000 0.901 80 V CB 2.244 34.044 31.823 -0.039 0.000 1.003 80 V HN 0.533 nan 8.190 nan 0.000 0.425 81 L N 5.213 126.532 121.223 0.159 0.000 2.376 81 L HA 0.891 5.232 4.340 0.002 0.000 0.275 81 L C -0.055 176.929 176.870 0.189 0.000 0.987 81 L CA 0.323 55.271 54.840 0.179 0.000 0.828 81 L CB 2.091 44.196 42.059 0.076 0.000 1.249 81 L HN 0.891 nan 8.230 nan 0.000 0.409 82 T N 1.232 115.946 114.554 0.266 0.000 2.906 82 T HA 0.969 5.321 4.350 0.002 0.000 0.295 82 T C -0.142 174.683 174.700 0.207 0.000 1.061 82 T CA -0.135 62.113 62.100 0.246 0.000 1.000 82 T CB 1.875 70.937 68.868 0.323 0.000 1.103 82 T HN 0.787 nan 8.240 nan 0.000 0.486 83 G N 0.122 109.042 108.800 0.201 0.000 3.137 83 G HA2 0.474 4.435 3.960 0.002 0.000 0.196 83 G HA3 0.474 4.435 3.960 0.002 0.000 0.196 83 G C -1.134 173.905 174.900 0.232 0.000 1.135 83 G CA -1.056 44.162 45.100 0.196 0.000 0.803 83 G HN 0.866 nan 8.290 nan 0.000 0.619 84 Y N 1.601 121.961 120.300 0.100 0.000 2.969 84 Y HA 0.320 4.872 4.550 0.003 0.000 0.339 84 Y C -0.166 175.775 175.900 0.069 0.000 1.272 84 Y CA 1.190 59.342 58.100 0.087 0.000 1.577 84 Y CB 0.216 38.681 38.460 0.008 0.000 1.234 84 Y HN 0.351 nan 8.280 nan 0.000 0.590 85 T N 7.718 121.914 114.554 -0.596 0.000 2.993 85 T HA 0.282 4.634 4.350 0.002 0.000 0.312 85 T C 0.296 174.613 174.700 -0.638 0.000 1.115 85 T CA -0.953 60.863 62.100 -0.473 0.000 1.027 85 T CB 1.862 70.678 68.868 -0.086 0.000 1.116 85 T HN 0.742 nan 8.240 nan 0.000 0.464 86 R N 0.781 121.001 120.500 -0.467 0.000 2.307 86 R HA 0.178 4.519 4.340 0.002 0.000 0.200 86 R C -0.244 175.997 176.300 -0.098 0.000 0.893 86 R CA 0.071 56.016 56.100 -0.260 0.000 1.042 86 R CB 0.358 30.590 30.300 -0.113 0.000 1.059 86 R HN 0.593 nan 8.270 nan 0.000 0.530 87 D N 0.918 121.268 120.400 -0.083 0.000 2.274 87 D HA 0.041 4.683 4.640 0.002 0.000 0.239 87 D C 0.671 176.997 176.300 0.043 0.000 1.104 87 D CA -0.167 53.838 54.000 0.009 0.000 0.840 87 D CB 1.752 42.581 40.800 0.049 0.000 1.100 87 D HN -0.010 nan 8.370 nan 0.000 0.477 88 K N 2.320 122.733 120.400 0.021 0.000 2.097 88 K HA -0.146 4.175 4.320 0.002 0.000 0.206 88 K C 1.651 178.256 176.600 0.008 0.000 1.049 88 K CA 1.019 57.304 56.287 -0.003 0.000 0.933 88 K CB 0.030 32.527 32.500 -0.004 0.000 0.717 88 K HN 0.333 nan 8.250 nan 0.000 0.442 89 S N -0.239 115.486 115.700 0.042 0.000 2.368 89 S HA -0.139 4.333 4.470 0.002 0.000 0.225 89 S C 1.634 176.259 174.600 0.042 0.000 1.030 89 S CA 0.981 59.203 58.200 0.036 0.000 0.999 89 S CB -0.412 62.821 63.200 0.055 0.000 0.844 89 S HN 0.447 nan 8.310 nan 0.000 0.459 90 F N 1.584 121.504 119.950 -0.050 0.000 2.102 90 F HA -0.060 4.468 4.527 0.002 0.000 0.298 90 F C 1.938 177.688 175.800 -0.083 0.000 1.105 90 F CA 1.417 59.386 58.000 -0.052 0.000 1.239 90 F CB -0.558 38.417 39.000 -0.042 0.000 0.991 90 F HN 0.244 nan 8.300 nan 0.000 0.474 91 L N 0.489 121.752 121.223 0.066 0.000 2.012 91 L HA -0.146 4.196 4.340 0.002 0.000 0.210 91 L C 2.495 179.274 176.870 -0.151 0.000 1.073 91 L CA 2.110 56.902 54.840 -0.080 0.000 0.748 91 L CB -1.387 40.562 42.059 -0.183 0.000 0.891 91 L HN 0.168 nan 8.230 nan 0.000 0.431 92 A N -1.228 121.517 122.820 -0.125 0.000 1.908 92 A HA -0.288 4.034 4.320 0.002 0.000 0.218 92 A C 2.315 179.801 177.584 -0.162 0.000 1.181 92 A CA 2.268 54.230 52.037 -0.125 0.000 0.627 92 A CB -0.686 18.261 19.000 -0.088 0.000 0.818 92 A HN 0.518 nan 8.150 nan 0.000 0.445 93 M N -0.295 119.182 119.600 -0.204 0.000 2.159 93 M HA -0.061 4.420 4.480 0.002 0.000 0.263 93 M C 1.897 178.007 176.300 -0.318 0.000 1.063 93 M CA 1.538 56.682 55.300 -0.260 0.000 1.110 93 M CB -0.597 31.811 32.600 -0.320 0.000 1.374 93 M HN 0.117 nan 8.290 nan 0.000 0.411 94 V N -0.891 118.813 119.914 -0.351 0.000 2.332 94 V HA -0.266 3.856 4.120 0.002 0.000 0.248 94 V C 2.345 178.267 176.094 -0.287 0.000 1.055 94 V CA 1.783 63.890 62.300 -0.323 0.000 1.038 94 V CB -0.822 30.861 31.823 -0.232 0.000 0.651 94 V HN 0.373 nan 8.190 nan 0.000 0.450 95 V N 0.123 119.902 119.914 -0.225 0.000 2.343 95 V HA -0.269 3.852 4.120 0.002 0.000 0.247 95 V C 2.290 178.263 176.094 -0.203 0.000 1.051 95 V CA 2.222 64.409 62.300 -0.190 0.000 1.036 95 V CB -0.728 31.020 31.823 -0.125 0.000 0.654 95 V HN 0.583 nan 8.190 nan 0.000 0.451 96 D N -0.006 120.270 120.400 -0.206 0.000 2.123 96 D HA -0.140 4.501 4.640 0.002 0.000 0.196 96 D C 2.082 178.210 176.300 -0.287 0.000 0.992 96 D CA 1.443 55.319 54.000 -0.206 0.000 0.833 96 D CB -0.138 40.549 40.800 -0.189 0.000 0.954 96 D HN 0.418 nan 8.370 nan 0.000 0.455 97 I N 0.585 120.929 120.570 -0.378 0.000 2.179 97 I HA -0.220 3.951 4.170 0.002 0.000 0.242 97 I C 2.480 178.370 176.117 -0.377 0.000 1.088 97 I CA 0.600 61.587 61.300 -0.523 0.000 1.357 97 I CB -0.153 37.529 38.000 -0.530 0.000 1.051 97 I HN -0.124 nan 8.210 nan 0.000 0.409 98 V N 0.308 120.016 119.914 -0.343 0.000 2.343 98 V HA -0.300 3.821 4.120 0.002 0.000 0.247 98 V C 2.414 178.390 176.094 -0.196 0.000 1.051 98 V CA 1.747 63.854 62.300 -0.322 0.000 1.036 98 V CB -0.747 30.758 31.823 -0.530 0.000 0.654 98 V HN 0.454 nan 8.190 nan 0.000 0.451 99 Q N -0.484 119.212 119.800 -0.173 0.000 2.030 99 Q HA -0.251 4.091 4.340 0.002 0.000 0.204 99 Q C 2.497 178.447 176.000 -0.085 0.000 0.986 99 Q CA 1.976 57.717 55.803 -0.103 0.000 0.843 99 Q CB -0.225 28.456 28.738 -0.095 0.000 0.904 99 Q HN 0.610 nan 8.270 nan 0.000 0.420 100 E N 0.418 120.546 120.200 -0.119 0.000 2.058 100 E HA -0.188 4.163 4.350 0.002 0.000 0.194 100 E C 2.076 178.670 176.600 -0.011 0.000 0.997 100 E CA 0.970 57.328 56.400 -0.070 0.000 0.801 100 E CB -0.113 29.512 29.700 -0.126 0.000 0.746 100 E HN 0.355 nan 8.360 nan 0.000 0.450 101 L N 0.473 121.680 121.223 -0.026 0.000 2.131 101 L HA -0.188 4.154 4.340 0.002 0.000 0.210 101 L C 2.519 179.411 176.870 0.035 0.000 1.092 101 L CA 1.076 55.952 54.840 0.060 0.000 0.759 101 L CB -0.254 41.849 42.059 0.072 0.000 0.903 101 L HN 0.031 nan 8.230 nan 0.000 0.435 102 K N -0.331 120.065 120.400 -0.006 0.000 2.155 102 K HA -0.156 4.166 4.320 0.002 0.000 0.203 102 K C 2.145 178.750 176.600 0.009 0.000 1.052 102 K CA 1.056 57.344 56.287 0.002 0.000 0.948 102 K CB 0.023 32.518 32.500 -0.008 0.000 0.728 102 K HN 0.404 nan 8.250 nan 0.000 0.448 103 Q N 0.088 119.892 119.800 0.007 0.000 2.123 103 Q HA -0.180 4.161 4.340 0.002 0.000 0.199 103 Q C 2.063 178.074 176.000 0.019 0.000 0.966 103 Q CA 1.054 56.863 55.803 0.011 0.000 0.845 103 Q CB 0.053 28.796 28.738 0.008 0.000 0.907 103 Q HN 0.153 nan 8.270 nan 0.000 0.439 104 Q N 1.234 121.054 119.800 0.032 0.000 2.119 104 Q HA -0.115 4.226 4.340 0.002 0.000 0.201 104 Q C -0.105 175.911 176.000 0.026 0.000 0.972 104 Q CA 1.206 57.031 55.803 0.037 0.000 0.847 104 Q CB 0.261 29.037 28.738 0.063 0.000 0.903 104 Q HN 0.144 nan 8.270 nan 0.000 0.433 105 N N -1.026 117.691 118.700 0.028 0.000 2.710 105 N HA 0.264 5.006 4.740 0.002 0.000 0.244 105 N C -2.595 172.923 175.510 0.013 0.000 1.321 105 N CA -1.611 51.450 53.050 0.019 0.000 0.758 105 N CB 1.324 39.824 38.487 0.022 0.000 1.284 105 N HN -0.155 nan 8.380 nan 0.000 0.530 106 P HA -0.155 nan 4.420 nan 0.000 0.219 106 P C 0.837 178.139 177.300 0.003 0.000 1.144 106 P CA 1.059 64.164 63.100 0.008 0.000 0.806 106 P CB 0.265 31.971 31.700 0.009 0.000 0.771 107 R N -1.088 119.409 120.500 -0.005 0.000 2.276 107 R HA 0.085 4.427 4.340 0.002 0.000 0.203 107 R C 1.091 177.357 176.300 -0.056 0.000 1.017 107 R CA -0.118 55.969 56.100 -0.020 0.000 1.010 107 R CB -1.106 29.183 30.300 -0.017 0.000 0.900 107 R HN 0.324 nan 8.270 nan 0.000 0.469 108 L N 2.012 123.209 121.223 -0.042 0.000 2.578 108 L HA -0.043 4.299 4.340 0.002 0.000 0.279 108 L C -0.430 176.396 176.870 -0.073 0.000 1.227 108 L CA 0.226 55.025 54.840 -0.068 0.000 0.900 108 L CB 0.612 42.673 42.059 0.003 0.000 1.144 108 L HN -0.239 nan 8.230 nan 0.000 0.496 109 V N 6.257 126.056 119.914 -0.192 0.000 2.347 109 V HA 0.140 4.261 4.120 0.002 0.000 0.280 109 V C -0.507 175.690 176.094 0.171 0.000 1.021 109 V CA -0.487 61.777 62.300 -0.061 0.000 0.847 109 V CB 0.946 32.647 31.823 -0.202 0.000 0.990 109 V HN 0.557 nan 8.190 nan 0.000 0.444 110 Y N 6.106 126.440 120.300 0.057 0.000 2.425 110 Y HA 0.511 5.063 4.550 0.002 0.000 0.347 110 Y C -0.186 175.779 175.900 0.107 0.000 0.976 110 Y CA -1.272 56.875 58.100 0.078 0.000 1.190 110 Y CB 1.319 39.804 38.460 0.042 0.000 1.136 110 Y HN 0.368 nan 8.280 nan 0.000 0.517 111 V N 7.556 127.610 119.914 0.233 0.000 2.334 111 V HA 0.159 4.280 4.120 0.002 0.000 0.267 111 V C 0.031 176.041 176.094 -0.139 0.000 1.040 111 V CA -0.682 61.629 62.300 0.019 0.000 0.866 111 V CB 0.392 32.279 31.823 0.106 0.000 1.019 111 V HN 0.932 nan 8.190 nan 0.000 0.468 112 C N 4.935 123.996 119.300 -0.398 0.000 2.303 112 C HA 0.587 5.049 4.460 0.002 0.000 0.326 112 C C -0.126 174.801 174.990 -0.104 0.000 1.285 112 C CA -0.513 58.310 59.018 -0.324 0.000 1.675 112 C CB 0.517 27.909 27.740 -0.579 0.000 2.289 112 C HN 0.906 nan 8.230 nan 0.000 0.512 113 D N 7.124 127.528 120.400 0.007 0.000 2.473 113 D HA 0.358 4.999 4.640 0.002 0.000 0.226 113 D C -2.068 174.228 176.300 -0.006 0.000 1.089 113 D CA -1.983 52.020 54.000 0.004 0.000 0.883 113 D CB 1.254 42.087 40.800 0.055 0.000 1.029 113 D HN 0.481 nan 8.370 nan 0.000 0.517 114 P HA 0.022 nan 4.420 nan 0.000 0.241 114 P C -0.243 176.819 177.300 -0.396 0.000 1.760 114 P CA -0.307 62.508 63.100 -0.475 0.000 1.081 114 P CB 0.003 31.372 31.700 -0.552 0.000 1.975 115 V N 3.959 123.799 119.914 -0.123 0.000 2.450 115 V HA -0.003 4.118 4.120 0.002 0.000 0.281 115 V C 1.695 177.805 176.094 0.027 0.000 1.019 115 V CA 0.721 63.059 62.300 0.064 0.000 1.062 115 V CB 0.251 32.249 31.823 0.292 0.000 0.979 115 V HN 0.378 nan 8.190 nan 0.000 0.477 116 L N 3.681 124.891 121.223 -0.021 0.000 2.815 116 L HA 0.618 4.960 4.340 0.002 0.000 0.241 116 L C 1.006 177.773 176.870 -0.172 0.000 1.047 116 L CA 0.698 55.506 54.840 -0.053 0.000 0.939 116 L CB 0.665 42.624 42.059 -0.166 0.000 1.490 116 L HN 0.812 nan 8.230 nan 0.000 0.510 117 G N -1.387 107.206 108.800 -0.345 0.000 2.348 117 G HA2 0.341 4.302 3.960 0.002 0.000 0.296 117 G HA3 0.341 4.302 3.960 0.002 0.000 0.296 117 G C -2.367 172.244 174.900 -0.482 0.000 1.258 117 G CA -0.240 44.294 45.100 -0.943 0.000 0.868 117 G HN -0.156 nan 8.290 nan 0.000 0.488 118 D N -0.804 119.238 120.400 -0.597 0.000 2.671 118 D HA 0.429 5.071 4.640 0.002 0.000 0.273 118 D C -1.132 174.869 176.300 -0.499 0.000 1.264 118 D CA -0.424 53.400 54.000 -0.292 0.000 0.788 118 D CB 2.162 42.971 40.800 0.016 0.000 1.324 118 D HN 0.408 nan 8.370 nan 0.000 0.424 119 K N 0.975 121.238 120.400 -0.227 0.000 2.206 119 K HA 0.258 4.580 4.320 0.002 0.000 0.264 119 K C 0.388 177.015 176.600 0.045 0.000 0.967 119 K CA -0.803 55.380 56.287 -0.173 0.000 0.844 119 K CB 2.511 34.952 32.500 -0.098 0.000 1.099 119 K HN 0.444 nan 8.250 nan 0.000 0.441 120 W N 3.742 124.956 121.300 -0.143 0.000 2.816 120 W HA -0.116 4.545 4.660 0.002 0.000 0.302 120 W C 0.641 177.119 176.519 -0.069 0.000 1.063 120 W CA 1.315 58.605 57.345 -0.092 0.000 1.644 120 W CB 0.141 29.552 29.460 -0.082 0.000 1.201 120 W HN 0.738 nan 8.180 nan 0.000 0.506 121 D N -1.075 119.144 120.400 -0.302 0.000 2.249 121 D HA 0.144 4.785 4.640 0.002 0.000 0.205 121 D C 1.526 177.697 176.300 -0.215 0.000 0.962 121 D CA 1.567 55.325 54.000 -0.402 0.000 0.860 121 D CB -0.397 40.278 40.800 -0.209 0.000 0.955 121 D HN 0.322 nan 8.370 nan 0.000 0.505 122 G N -0.677 108.052 108.800 -0.119 0.000 4.106 122 G HA2 -0.081 3.881 3.960 0.002 0.000 0.220 122 G HA3 -0.081 3.881 3.960 0.002 0.000 0.220 122 G C -0.495 174.378 174.900 -0.045 0.000 0.853 122 G CA -0.619 44.435 45.100 -0.077 0.000 0.920 122 G HN 0.198 nan 8.290 nan 0.000 0.715 123 E N 0.414 120.588 120.200 -0.044 0.000 2.166 123 E HA 0.565 4.916 4.350 0.002 0.000 0.275 123 E C 0.268 176.786 176.600 -0.136 0.000 0.941 123 E CA -0.505 55.868 56.400 -0.045 0.000 0.784 123 E CB 2.086 31.778 29.700 -0.013 0.000 1.115 123 E HN 0.229 nan 8.360 nan 0.000 0.399 124 G N 0.904 109.569 108.800 -0.226 0.000 2.410 124 G HA2 0.505 4.467 3.960 0.002 0.000 0.330 124 G HA3 0.505 4.467 3.960 0.002 0.000 0.330 124 G C -0.747 173.776 174.900 -0.628 0.000 1.142 124 G CA -0.554 44.089 45.100 -0.763 0.000 0.902 124 G HN 0.425 nan 8.290 nan 0.000 0.491 125 S N 1.093 116.318 115.700 -0.792 0.000 2.614 125 S HA 0.539 5.010 4.470 0.002 0.000 0.275 125 S C -0.313 174.095 174.600 -0.320 0.000 1.161 125 S CA -0.811 57.192 58.200 -0.329 0.000 0.969 125 S CB 1.461 64.573 63.200 -0.147 0.000 1.059 125 S HN 0.555 nan 8.310 nan 0.000 0.482 126 M N 3.114 122.696 119.600 -0.030 0.000 2.243 126 M HA 0.229 4.711 4.480 0.002 0.000 0.341 126 M C -0.403 175.902 176.300 0.009 0.000 1.130 126 M CA -0.072 55.229 55.300 0.002 0.000 1.162 126 M CB 0.261 32.934 32.600 0.121 0.000 1.497 126 M HN 0.936 nan 8.290 nan 0.000 0.456 127 Y N 0.801 121.173 120.300 0.120 0.000 2.713 127 Y HA 0.668 5.220 4.550 0.003 0.000 0.269 127 Y C -0.561 175.439 175.900 0.167 0.000 1.106 127 Y CA -0.869 57.295 58.100 0.106 0.000 1.174 127 Y CB 0.216 38.711 38.460 0.058 0.000 1.186 127 Y HN 0.395 nan 8.280 nan 0.000 0.555 128 V N 1.333 121.416 119.914 0.282 0.000 2.971 128 V HA 0.590 4.712 4.120 0.002 0.000 0.309 128 V C -2.711 173.458 176.094 0.124 0.000 1.130 128 V CA -2.770 59.647 62.300 0.195 0.000 0.964 128 V CB 2.763 34.679 31.823 0.154 0.000 1.029 128 V HN 0.032 nan 8.190 nan 0.000 0.427 129 P HA 0.158 nan 4.420 nan 0.000 0.266 129 P C 0.539 177.880 177.300 0.069 0.000 1.193 129 P CA 0.273 63.418 63.100 0.074 0.000 0.770 129 P CB 0.481 32.216 31.700 0.058 0.000 0.836 130 E N 1.655 121.891 120.200 0.060 0.000 2.110 130 E HA -0.212 4.139 4.350 0.002 0.000 0.193 130 E C 1.261 177.889 176.600 0.046 0.000 0.988 130 E CA 1.339 57.770 56.400 0.051 0.000 0.804 130 E CB -0.305 29.421 29.700 0.042 0.000 0.745 130 E HN 0.633 nan 8.360 nan 0.000 0.458 131 D N 0.967 121.391 120.400 0.039 0.000 2.357 131 D HA -0.194 4.448 4.640 0.002 0.000 0.216 131 D C 1.711 178.029 176.300 0.030 0.000 0.973 131 D CA 0.685 54.702 54.000 0.029 0.000 0.912 131 D CB -0.197 40.616 40.800 0.022 0.000 0.900 131 D HN 0.165 nan 8.370 nan 0.000 0.501 132 L N -0.353 120.901 121.223 0.051 0.000 2.131 132 L HA 0.024 4.366 4.340 0.002 0.000 0.206 132 L C 2.309 179.266 176.870 0.145 0.000 1.087 132 L CA 0.462 55.342 54.840 0.067 0.000 0.767 132 L CB -0.616 41.513 42.059 0.116 0.000 0.917 132 L HN 0.040 nan 8.230 nan 0.000 0.441 133 L N 0.558 121.866 121.223 0.141 0.000 2.021 133 L HA -0.185 4.157 4.340 0.002 0.000 0.215 133 L C -0.550 176.384 176.870 0.107 0.000 1.074 133 L CA 2.364 57.281 54.840 0.129 0.000 0.760 133 L CB -1.671 40.408 42.059 0.035 0.000 0.889 133 L HN 0.155 nan 8.230 nan 0.000 0.433 134 P HA -0.110 nan 4.420 nan 0.000 0.216 134 P C 2.039 179.358 177.300 0.031 0.000 1.153 134 P CA 1.483 64.603 63.100 0.034 0.000 0.848 134 P CB -0.016 31.694 31.700 0.017 0.000 0.787 135 V N -1.616 118.304 119.914 0.009 0.000 2.287 135 V HA -0.281 3.840 4.120 0.002 0.000 0.248 135 V C 2.202 178.278 176.094 -0.029 0.000 1.053 135 V CA 1.837 64.109 62.300 -0.047 0.000 1.027 135 V CB -1.583 30.164 31.823 -0.128 0.000 0.646 135 V HN 0.018 nan 8.190 nan 0.000 0.447 136 Y N 0.835 121.132 120.300 -0.006 0.000 2.128 136 Y HA -0.194 4.357 4.550 0.002 0.000 0.284 136 Y C 2.571 178.462 175.900 -0.016 0.000 1.154 136 Y CA 1.612 59.708 58.100 -0.008 0.000 1.149 136 Y CB -0.397 38.050 38.460 -0.023 0.000 0.976 136 Y HN 0.184 nan 8.280 nan 0.000 0.505 137 K N -0.276 120.212 120.400 0.147 0.000 2.057 137 K HA -0.169 4.152 4.320 0.002 0.000 0.206 137 K C 1.770 178.397 176.600 0.046 0.000 1.050 137 K CA 1.827 58.153 56.287 0.066 0.000 0.935 137 K CB -0.144 32.375 32.500 0.031 0.000 0.715 137 K HN 0.422 nan 8.250 nan 0.000 0.439 138 E N -0.279 119.943 120.200 0.038 0.000 2.364 138 E HA 0.002 4.354 4.350 0.002 0.000 0.196 138 E C 1.562 178.172 176.600 0.018 0.000 0.990 138 E CA 0.420 56.832 56.400 0.021 0.000 0.886 138 E CB 0.509 30.215 29.700 0.010 0.000 0.866 138 E HN 0.032 nan 8.360 nan 0.000 0.493 139 K N -0.242 120.168 120.400 0.016 0.000 2.380 139 K HA 0.146 4.467 4.320 0.002 0.000 0.200 139 K C 2.015 178.637 176.600 0.037 0.000 1.201 139 K CA 0.352 56.643 56.287 0.006 0.000 0.916 139 K CB 0.146 32.628 32.500 -0.031 0.000 1.187 139 K HN -0.050 nan 8.250 nan 0.000 0.498 140 V N 1.523 121.470 119.914 0.056 0.000 2.256 140 V HA -0.142 3.980 4.120 0.002 0.000 0.240 140 V C 2.452 178.651 176.094 0.175 0.000 1.036 140 V CA 1.332 63.721 62.300 0.148 0.000 1.008 140 V CB -0.554 31.360 31.823 0.153 0.000 0.648 140 V HN -0.124 nan 8.190 nan 0.000 0.453 141 V N 0.705 120.701 119.914 0.137 0.000 2.282 141 V HA -0.200 3.922 4.120 0.002 0.000 0.249 141 V C 0.113 176.233 176.094 0.045 0.000 1.057 141 V CA 2.750 65.084 62.300 0.057 0.000 1.032 141 V CB -1.986 29.856 31.823 0.032 0.000 0.645 141 V HN 0.495 nan 8.190 nan 0.000 0.447 142 P HA -0.151 nan 4.420 nan 0.000 0.217 142 P C 1.869 179.212 177.300 0.072 0.000 1.148 142 P CA 1.433 64.563 63.100 0.050 0.000 0.828 142 P CB -0.020 31.705 31.700 0.042 0.000 0.783 143 L N -2.019 119.274 121.223 0.117 0.000 2.270 143 L HA 0.096 4.437 4.340 0.002 0.000 0.210 143 L C 1.139 178.165 176.870 0.261 0.000 1.104 143 L CA -0.191 54.755 54.840 0.177 0.000 0.804 143 L CB -0.618 41.562 42.059 0.202 0.000 0.937 143 L HN -0.098 nan 8.230 nan 0.000 0.450 144 A N 0.018 122.927 122.820 0.147 0.000 2.498 144 A HA -0.000 4.321 4.320 0.002 0.000 0.239 144 A C 0.209 177.776 177.584 -0.028 0.000 1.068 144 A CA 0.096 52.065 52.037 -0.114 0.000 0.766 144 A CB 0.185 18.993 19.000 -0.320 0.000 1.003 144 A HN 0.290 nan 8.150 nan 0.000 0.497 145 D N 0.359 120.747 120.400 -0.020 0.000 2.379 145 D HA 0.235 4.876 4.640 0.002 0.000 0.218 145 D C -0.065 176.241 176.300 0.009 0.000 1.006 145 D CA 0.673 54.692 54.000 0.032 0.000 0.893 145 D CB 0.292 41.142 40.800 0.082 0.000 1.019 145 D HN 0.503 nan 8.370 nan 0.000 0.503 146 I N 1.862 122.413 120.570 -0.030 0.000 2.499 146 I HA 0.371 4.542 4.170 0.002 0.000 0.288 146 I C -1.011 175.051 176.117 -0.091 0.000 1.048 146 I CA -0.970 60.318 61.300 -0.020 0.000 1.062 146 I CB 2.227 40.259 38.000 0.053 0.000 1.238 146 I HN -0.115 nan 8.210 nan 0.000 0.426 147 I N 2.328 122.844 120.570 -0.090 0.000 2.689 147 I HA 0.640 4.811 4.170 0.002 0.000 0.299 147 I C -0.103 175.967 176.117 -0.078 0.000 1.059 147 I CA -0.454 60.779 61.300 -0.112 0.000 1.055 147 I CB 2.461 40.376 38.000 -0.142 0.000 1.243 147 I HN 0.561 nan 8.210 nan 0.000 0.425 148 T N 1.576 116.083 114.554 -0.078 0.000 3.514 148 T HA 0.494 4.846 4.350 0.002 0.000 0.259 148 T C -2.555 172.063 174.700 -0.138 0.000 1.466 148 T CA -1.464 60.582 62.100 -0.090 0.000 1.562 148 T CB 0.048 68.897 68.868 -0.032 0.000 0.924 148 T HN 0.526 nan 8.240 nan 0.000 0.678 149 P HA 0.309 nan 4.420 nan 0.000 0.279 149 P C -0.367 176.849 177.300 -0.140 0.000 1.252 149 P CA -0.482 62.533 63.100 -0.143 0.000 0.811 149 P CB 1.115 32.721 31.700 -0.157 0.000 1.035 150 N N 0.207 118.846 118.700 -0.101 0.000 2.374 150 N HA 0.026 4.768 4.740 0.002 0.000 0.284 150 N C 1.295 176.774 175.510 -0.052 0.000 1.280 150 N CA -0.320 52.684 53.050 -0.077 0.000 0.963 150 N CB -0.409 38.067 38.487 -0.018 0.000 1.141 150 N HN 0.465 nan 8.380 nan 0.000 0.565 151 Q N -1.258 118.531 119.800 -0.018 0.000 2.020 151 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 151 Q C 1.682 177.688 176.000 0.009 0.000 0.982 151 Q CA 1.428 57.224 55.803 -0.012 0.000 0.838 151 Q CB -0.316 28.422 28.738 0.002 0.000 0.899 151 Q HN 0.623 nan 8.270 nan 0.000 0.423 152 F N 1.753 121.644 119.950 -0.098 0.000 2.091 152 F HA -0.238 4.291 4.527 0.002 0.000 0.299 152 F C 1.769 177.495 175.800 -0.124 0.000 1.103 152 F CA 2.254 60.189 58.000 -0.109 0.000 1.228 152 F CB -0.177 38.754 39.000 -0.114 0.000 0.984 152 F HN 0.206 nan 8.300 nan 0.000 0.477 153 E N -0.002 120.086 120.200 -0.187 0.000 2.150 153 E HA -0.149 4.202 4.350 0.002 0.000 0.193 153 E C 2.316 178.743 176.600 -0.289 0.000 0.985 153 E CA 0.922 57.136 56.400 -0.309 0.000 0.814 153 E CB -0.437 29.149 29.700 -0.190 0.000 0.752 153 E HN 0.501 nan 8.360 nan 0.000 0.466 154 A N 1.422 124.120 122.820 -0.204 0.000 1.968 154 A HA -0.190 4.131 4.320 0.002 0.000 0.217 154 A C 1.891 179.366 177.584 -0.181 0.000 1.169 154 A CA 1.089 53.025 52.037 -0.169 0.000 0.638 154 A CB -0.193 18.735 19.000 -0.120 0.000 0.812 154 A HN 0.145 nan 8.150 nan 0.000 0.446 155 E N 0.024 120.090 120.200 -0.223 0.000 2.016 155 E HA -0.096 4.255 4.350 0.002 0.000 0.190 155 E C 1.957 178.399 176.600 -0.262 0.000 0.985 155 E CA 0.981 57.251 56.400 -0.216 0.000 0.802 155 E CB -0.336 29.239 29.700 -0.208 0.000 0.762 155 E HN 0.568 nan 8.360 nan 0.000 0.448 156 L N 1.011 121.980 121.223 -0.423 0.000 2.013 156 L HA -0.249 4.093 4.340 0.002 0.000 0.212 156 L C 2.559 179.292 176.870 -0.228 0.000 1.073 156 L CA 1.152 55.764 54.840 -0.380 0.000 0.753 156 L CB -0.511 41.224 42.059 -0.539 0.000 0.890 156 L HN 0.206 nan 8.230 nan 0.000 0.432 157 L N -0.642 120.451 121.223 -0.217 0.000 2.265 157 L HA -0.152 4.189 4.340 0.002 0.000 0.215 157 L C 2.451 179.261 176.870 -0.099 0.000 1.117 157 L CA 1.393 56.148 54.840 -0.143 0.000 0.782 157 L CB -0.382 41.588 42.059 -0.149 0.000 0.914 157 L HN 0.421 nan 8.230 nan 0.000 0.441 158 S N -2.327 113.310 115.700 -0.104 0.000 2.520 158 S HA 0.268 4.739 4.470 0.002 0.000 0.219 158 S C 1.527 176.091 174.600 -0.060 0.000 1.028 158 S CA 0.360 58.518 58.200 -0.070 0.000 0.921 158 S CB 1.115 64.276 63.200 -0.064 0.000 0.844 158 S HN 0.419 nan 8.310 nan 0.000 0.495 159 G N 2.357 111.110 108.800 -0.080 0.000 2.199 159 G HA2 -0.263 3.699 3.960 0.002 0.000 0.254 159 G HA3 -0.263 3.699 3.960 0.002 0.000 0.254 159 G C 0.048 174.917 174.900 -0.051 0.000 0.982 159 G CA 0.086 45.149 45.100 -0.062 0.000 0.632 159 G HN 0.882 nan 8.290 nan 0.000 0.529 160 R N 0.106 120.573 120.500 -0.055 0.000 2.670 160 R HA 0.707 5.049 4.340 0.002 0.000 0.289 160 R C -0.234 176.025 176.300 -0.069 0.000 0.965 160 R CA -1.075 55.003 56.100 -0.038 0.000 0.899 160 R CB 1.711 32.004 30.300 -0.011 0.000 1.173 160 R HN 0.118 nan 8.270 nan 0.000 0.456 161 K N 2.152 122.507 120.400 -0.077 0.000 2.319 161 K HA 0.214 4.535 4.320 0.002 0.000 0.265 161 K C -0.089 176.362 176.600 -0.248 0.000 1.000 161 K CA -0.011 56.156 56.287 -0.200 0.000 0.943 161 K CB 0.684 32.993 32.500 -0.318 0.000 0.950 161 K HN 0.498 nan 8.250 nan 0.000 0.485 162 I N 3.367 123.766 120.570 -0.284 0.000 2.371 162 I HA 0.114 4.286 4.170 0.002 0.000 0.282 162 I C 0.221 176.202 176.117 -0.226 0.000 1.031 162 I CA -0.436 60.759 61.300 -0.176 0.000 1.180 162 I CB 0.725 38.669 38.000 -0.093 0.000 1.336 162 I HN 0.677 nan 8.210 nan 0.000 0.467 163 H N 2.187 121.255 119.070 -0.002 0.000 2.486 163 H HA 0.092 4.649 4.556 0.002 0.000 0.287 163 H C 1.072 176.398 175.328 -0.004 0.000 1.010 163 H CA 0.356 56.402 56.048 -0.003 0.000 1.324 163 H CB 0.365 30.125 29.762 -0.003 0.000 1.446 163 H HN 0.584 nan 8.280 nan 0.000 0.537 164 S N -1.104 114.664 115.700 0.114 0.000 2.811 164 S HA 0.120 4.591 4.470 0.002 0.000 0.311 164 S C 1.043 175.663 174.600 0.033 0.000 1.152 164 S CA -0.839 57.397 58.200 0.060 0.000 0.864 164 S CB 2.284 65.515 63.200 0.052 0.000 1.226 164 S HN 0.283 nan 8.310 nan 0.000 0.541 165 Q N 0.470 120.283 119.800 0.022 0.000 2.083 165 Q HA -0.134 4.208 4.340 0.002 0.000 0.198 165 Q C 1.698 177.708 176.000 0.017 0.000 0.969 165 Q CA 1.813 57.625 55.803 0.014 0.000 0.838 165 Q CB -0.276 28.467 28.738 0.009 0.000 0.900 165 Q HN 0.811 nan 8.270 nan 0.000 0.436 166 E N 0.599 120.811 120.200 0.018 0.000 2.106 166 E HA -0.206 4.145 4.350 0.002 0.000 0.192 166 E C 1.628 178.243 176.600 0.023 0.000 0.984 166 E CA 1.093 57.504 56.400 0.018 0.000 0.806 166 E CB -0.334 29.375 29.700 0.015 0.000 0.750 166 E HN 0.544 nan 8.360 nan 0.000 0.458 167 E N 1.199 121.419 120.200 0.033 0.000 2.106 167 E HA -0.088 4.263 4.350 0.002 0.000 0.192 167 E C 2.140 178.752 176.600 0.020 0.000 0.984 167 E CA 1.013 57.436 56.400 0.039 0.000 0.806 167 E CB -0.132 29.613 29.700 0.075 0.000 0.750 167 E HN 0.341 nan 8.360 nan 0.000 0.458 168 A N 1.521 124.349 122.820 0.013 0.000 1.902 168 A HA -0.154 4.168 4.320 0.002 0.000 0.217 168 A C 2.243 179.833 177.584 0.010 0.000 1.181 168 A CA 1.069 53.106 52.037 0.001 0.000 0.623 168 A CB -0.668 18.331 19.000 -0.001 0.000 0.818 168 A HN 0.132 nan 8.150 nan 0.000 0.443 169 L N -1.306 119.929 121.223 0.020 0.000 2.201 169 L HA -0.127 4.215 4.340 0.002 0.000 0.212 169 L C 2.817 179.709 176.870 0.037 0.000 1.105 169 L CA 0.978 55.837 54.840 0.032 0.000 0.775 169 L CB -0.401 41.675 42.059 0.028 0.000 0.913 169 L HN 0.349 nan 8.230 nan 0.000 0.440 170 R N -0.614 119.901 120.500 0.026 0.000 2.073 170 R HA -0.077 4.265 4.340 0.002 0.000 0.229 170 R C 2.273 178.588 176.300 0.026 0.000 1.120 170 R CA 0.972 57.088 56.100 0.026 0.000 0.967 170 R CB -0.295 30.017 30.300 0.020 0.000 0.862 170 R HN 0.159 nan 8.270 nan 0.000 0.436 171 V N 1.332 121.253 119.914 0.012 0.000 2.490 171 V HA -0.260 3.861 4.120 0.002 0.000 0.250 171 V C 2.272 178.368 176.094 0.002 0.000 1.061 171 V CA 1.664 63.962 62.300 -0.004 0.000 1.064 171 V CB -0.329 31.477 31.823 -0.029 0.000 0.670 171 V HN 0.342 nan 8.190 nan 0.000 0.461 172 M N -0.737 118.877 119.600 0.024 0.000 2.175 172 M HA -0.149 4.333 4.480 0.002 0.000 0.264 172 M C 1.985 178.379 176.300 0.157 0.000 1.063 172 M CA 1.602 56.926 55.300 0.040 0.000 1.119 172 M CB -0.577 32.063 32.600 0.067 0.000 1.377 172 M HN 0.318 nan 8.290 nan 0.000 0.415 173 D N 0.547 121.048 120.400 0.168 0.000 2.123 173 D HA -0.168 4.474 4.640 0.002 0.000 0.196 173 D C 1.940 178.318 176.300 0.130 0.000 0.992 173 D CA 1.484 55.587 54.000 0.171 0.000 0.833 173 D CB -0.237 40.604 40.800 0.069 0.000 0.954 173 D HN 0.401 nan 8.370 nan 0.000 0.455 174 M N 0.125 119.765 119.600 0.066 0.000 2.080 174 M HA -0.148 4.333 4.480 0.002 0.000 0.260 174 M C 2.421 178.738 176.300 0.029 0.000 1.068 174 M CA 1.201 56.522 55.300 0.036 0.000 1.109 174 M CB -0.316 32.290 32.600 0.009 0.000 1.342 174 M HN -0.009 nan 8.290 nan 0.000 0.405 175 L N -1.289 119.933 121.223 -0.002 0.000 2.083 175 L HA -0.245 4.096 4.340 0.002 0.000 0.209 175 L C 2.646 179.494 176.870 -0.037 0.000 1.083 175 L CA 1.075 55.885 54.840 -0.052 0.000 0.752 175 L CB -1.210 40.779 42.059 -0.118 0.000 0.899 175 L HN 0.392 nan 8.230 nan 0.000 0.433 176 H N 0.059 119.126 119.070 -0.006 0.000 2.352 176 H HA -0.149 4.408 4.556 0.002 0.000 0.299 176 H C 2.602 177.932 175.328 0.004 0.000 1.097 176 H CA 2.014 58.063 56.048 0.001 0.000 1.311 176 H CB -0.107 29.658 29.762 0.004 0.000 1.377 176 H HN 0.437 nan 8.280 nan 0.000 0.504 177 S N 0.165 115.947 115.700 0.136 0.000 2.447 177 S HA -0.086 4.385 4.470 0.002 0.000 0.233 177 S C 2.112 176.741 174.600 0.048 0.000 1.006 177 S CA 0.661 58.906 58.200 0.075 0.000 0.957 177 S CB -0.334 62.897 63.200 0.051 0.000 0.773 177 S HN 0.277 nan 8.310 nan 0.000 0.507 178 M N 0.801 120.423 119.600 0.036 0.000 2.476 178 M HA 0.174 4.655 4.480 0.002 0.000 0.262 178 M C 1.879 178.194 176.300 0.024 0.000 1.079 178 M CA 1.100 56.413 55.300 0.020 0.000 1.104 178 M CB -0.049 32.553 32.600 0.003 0.000 1.409 178 M HN 0.723 nan 8.290 nan 0.000 0.467 179 G N -0.513 108.306 108.800 0.033 0.000 4.220 179 G HA2 -0.068 3.893 3.960 0.002 0.000 0.197 179 G HA3 -0.068 3.893 3.960 0.002 0.000 0.197 179 G C -2.461 172.462 174.900 0.039 0.000 1.518 179 G CA -0.743 44.380 45.100 0.037 0.000 0.955 179 G HN 0.242 nan 8.290 nan 0.000 0.353 180 P HA 0.296 nan 4.420 nan 0.000 0.267 180 P C -0.517 176.804 177.300 0.035 0.000 1.205 180 P CA 0.302 63.393 63.100 -0.015 0.000 0.765 180 P CB 1.050 32.697 31.700 -0.089 0.000 0.828 181 D N 0.912 121.369 120.400 0.095 0.000 2.347 181 D HA 0.003 4.644 4.640 0.002 0.000 0.213 181 D C 0.122 176.553 176.300 0.218 0.000 0.985 181 D CA 1.221 55.343 54.000 0.202 0.000 0.879 181 D CB 0.223 41.104 40.800 0.135 0.000 0.919 181 D HN 0.335 nan 8.370 nan 0.000 0.526 182 T N 0.805 115.401 114.554 0.070 0.000 2.890 182 T HA 0.425 4.777 4.350 0.002 0.000 0.295 182 T C -0.317 174.342 174.700 -0.069 0.000 0.993 182 T CA -0.533 61.603 62.100 0.061 0.000 0.979 182 T CB 2.480 71.402 68.868 0.090 0.000 0.967 182 T HN -0.324 nan 8.240 nan 0.000 0.441 183 V N 3.665 123.504 119.914 -0.125 0.000 2.540 183 V HA 0.730 4.852 4.120 0.002 0.000 0.302 183 V C -0.530 175.541 176.094 -0.038 0.000 1.035 183 V CA -0.780 61.423 62.300 -0.162 0.000 0.873 183 V CB 2.029 33.653 31.823 -0.332 0.000 0.992 183 V HN 0.683 nan 8.190 nan 0.000 0.428 184 V N 5.711 125.606 119.914 -0.032 0.000 2.567 184 V HA 0.448 4.569 4.120 0.002 0.000 0.298 184 V C -0.386 175.661 176.094 -0.079 0.000 1.047 184 V CA -0.331 61.970 62.300 0.002 0.000 0.880 184 V CB 1.998 33.886 31.823 0.109 0.000 1.009 184 V HN 0.736 nan 8.190 nan 0.000 0.429 185 I N 4.483 125.008 120.570 -0.074 0.000 2.322 185 I HA 0.147 4.319 4.170 0.002 0.000 0.292 185 I C 1.663 177.673 176.117 -0.178 0.000 1.060 185 I CA 0.022 61.253 61.300 -0.114 0.000 1.309 185 I CB 1.631 39.591 38.000 -0.067 0.000 1.415 185 I HN 0.827 nan 8.210 nan 0.000 0.492 186 T N 0.785 115.143 114.554 -0.326 0.000 3.160 186 T HA 0.075 4.426 4.350 0.002 0.000 0.257 186 T C 0.425 174.978 174.700 -0.245 0.000 1.147 186 T CA 0.059 61.837 62.100 -0.536 0.000 1.064 186 T CB -0.255 68.093 68.868 -0.867 0.000 0.949 186 T HN 0.643 nan 8.240 nan 0.000 0.526 187 S N -0.075 115.551 115.700 -0.124 0.000 2.608 187 S HA 0.567 5.038 4.470 0.002 0.000 0.285 187 S C -1.045 173.539 174.600 -0.027 0.000 1.108 187 S CA -0.757 57.416 58.200 -0.045 0.000 0.858 187 S CB 1.353 64.539 63.200 -0.023 0.000 1.077 187 S HN 0.962 nan 8.310 nan 0.000 0.450 188 S N -0.160 115.535 115.700 -0.008 0.000 2.547 188 S HA 0.581 5.053 4.470 0.002 0.000 0.270 188 S C -0.997 173.599 174.600 -0.007 0.000 1.150 188 S CA -0.832 57.363 58.200 -0.008 0.000 0.850 188 S CB 1.384 64.578 63.200 -0.010 0.000 1.118 188 S HN 0.530 nan 8.310 nan 0.000 0.461 189 D N 0.941 121.331 120.400 -0.016 0.000 2.363 189 D HA 0.160 4.802 4.640 0.002 0.000 0.226 189 D C 0.630 176.924 176.300 -0.009 0.000 1.020 189 D CA 0.230 54.216 54.000 -0.024 0.000 0.892 189 D CB -0.176 40.602 40.800 -0.036 0.000 0.900 189 D HN 0.478 nan 8.370 nan 0.000 0.531 190 L N 2.634 123.857 121.223 -0.001 0.000 2.529 190 L HA 0.015 4.356 4.340 0.002 0.000 0.287 190 L C -1.690 175.186 176.870 0.010 0.000 1.241 190 L CA -0.801 54.043 54.840 0.006 0.000 0.857 190 L CB -0.320 41.743 42.059 0.007 0.000 1.113 190 L HN -0.119 nan 8.230 nan 0.000 0.504 191 P HA 0.098 nan 4.420 nan 0.000 0.278 191 P C -0.951 176.343 177.300 -0.010 0.000 1.238 191 P CA -0.398 62.704 63.100 0.002 0.000 0.794 191 P CB 1.762 33.460 31.700 -0.003 0.000 0.955 192 S N 1.924 117.611 115.700 -0.022 0.000 2.513 192 S HA 0.495 4.966 4.470 0.002 0.000 0.299 192 S C -1.663 172.865 174.600 -0.120 0.000 1.087 192 S CA -1.851 56.298 58.200 -0.084 0.000 1.012 192 S CB 1.185 64.304 63.200 -0.135 0.000 1.044 192 S HN 0.309 nan 8.310 nan 0.000 0.485 193 P HA -0.005 nan 4.420 nan 0.000 0.233 193 P C 0.637 177.834 177.300 -0.172 0.000 1.167 193 P CA 0.572 63.600 63.100 -0.121 0.000 0.770 193 P CB 0.227 31.868 31.700 -0.099 0.000 0.837 194 Q N -0.064 119.540 119.800 -0.327 0.000 2.378 194 Q HA 0.209 4.550 4.340 0.002 0.000 0.205 194 Q C 1.258 177.105 176.000 -0.255 0.000 0.954 194 Q CA 1.038 56.567 55.803 -0.457 0.000 0.901 194 Q CB 0.169 28.227 28.738 -1.135 0.000 0.981 194 Q HN 0.325 nan 8.270 nan 0.000 0.483 195 G N -0.151 108.575 108.800 -0.124 0.000 2.369 195 G HA2 -0.086 3.876 3.960 0.002 0.000 0.307 195 G HA3 -0.086 3.876 3.960 0.002 0.000 0.307 195 G C 0.145 175.138 174.900 0.155 0.000 1.327 195 G CA -0.077 45.070 45.100 0.079 0.000 0.963 195 G HN 0.040 nan 8.290 nan 0.000 0.590 196 S N -0.550 115.223 115.700 0.123 0.000 2.461 196 S HA -0.040 4.431 4.470 0.002 0.000 0.228 196 S C 1.337 176.001 174.600 0.107 0.000 1.005 196 S CA 1.249 59.502 58.200 0.088 0.000 0.942 196 S CB -0.243 62.977 63.200 0.032 0.000 0.776 196 S HN 1.229 nan 8.310 nan 0.000 0.514 197 N N 0.864 119.647 118.700 0.138 0.000 2.683 197 N HA 0.072 4.814 4.740 0.002 0.000 0.256 197 N C -1.227 174.183 175.510 -0.165 0.000 1.270 197 N CA -0.087 52.958 53.050 -0.009 0.000 0.954 197 N CB -0.680 37.765 38.487 -0.070 0.000 1.289 197 N HN 0.453 nan 8.380 nan 0.000 0.508 198 Y N -0.092 120.202 120.300 -0.011 0.000 2.534 198 Y HA 0.467 5.019 4.550 0.003 0.000 0.345 198 Y C -0.329 175.566 175.900 -0.008 0.000 1.031 198 Y CA -1.414 56.684 58.100 -0.003 0.000 1.022 198 Y CB 1.660 40.117 38.460 -0.005 0.000 1.292 198 Y HN 0.035 nan 8.280 nan 0.000 0.459 199 L N 1.109 122.417 121.223 0.142 0.000 2.362 199 L HA 0.868 5.209 4.340 0.002 0.000 0.271 199 L C -1.404 175.530 176.870 0.107 0.000 1.002 199 L CA -0.905 53.986 54.840 0.085 0.000 0.818 199 L CB 1.147 43.234 42.059 0.047 0.000 1.298 199 L HN 0.313 nan 8.230 nan 0.000 0.420 200 I N 2.791 123.403 120.570 0.069 0.000 2.437 200 I HA 0.630 4.802 4.170 0.002 0.000 0.298 200 I C -0.186 175.957 176.117 0.043 0.000 0.984 200 I CA -0.463 60.873 61.300 0.060 0.000 1.214 200 I CB 2.026 40.048 38.000 0.037 0.000 1.365 200 I HN 0.441 nan 8.210 nan 0.000 0.469 201 V N 6.652 126.600 119.914 0.056 0.000 2.555 201 V HA 0.550 4.671 4.120 0.002 0.000 0.302 201 V C -0.268 175.857 176.094 0.051 0.000 1.038 201 V CA -0.662 61.670 62.300 0.054 0.000 0.887 201 V CB 1.849 33.749 31.823 0.128 0.000 0.991 201 V HN 0.431 nan 8.190 nan 0.000 0.434 202 L N 3.612 124.855 121.223 0.033 0.000 2.381 202 L HA 0.921 5.262 4.340 0.002 0.000 0.268 202 L C 0.191 177.091 176.870 0.049 0.000 0.997 202 L CA -0.447 54.415 54.840 0.037 0.000 0.818 202 L CB 2.395 44.466 42.059 0.020 0.000 1.310 202 L HN 0.774 nan 8.230 nan 0.000 0.416 203 G N 0.263 109.102 108.800 0.065 0.000 2.682 203 G HA2 0.561 4.522 3.960 0.002 0.000 0.300 203 G HA3 0.561 4.522 3.960 0.002 0.000 0.300 203 G C -1.742 173.213 174.900 0.093 0.000 1.391 203 G CA -0.339 44.810 45.100 0.082 0.000 0.990 203 G HN 0.392 nan 8.290 nan 0.000 0.501 204 S N 0.339 116.114 115.700 0.126 0.000 2.547 204 S HA 0.685 5.156 4.470 0.002 0.000 0.281 204 S C -0.968 173.793 174.600 0.269 0.000 1.118 204 S CA -0.612 57.708 58.200 0.200 0.000 0.947 204 S CB 1.931 65.321 63.200 0.316 0.000 1.053 204 S HN 0.770 nan 8.310 nan 0.000 0.482 205 Q N 2.762 122.680 119.800 0.197 0.000 2.323 205 Q HA 0.479 4.820 4.340 0.002 0.000 0.271 205 Q C -1.174 174.883 176.000 0.095 0.000 1.048 205 Q CA -0.718 55.206 55.803 0.201 0.000 0.792 205 Q CB 1.530 30.347 28.738 0.132 0.000 1.280 205 Q HN 0.721 nan 8.270 nan 0.000 0.441 206 R N 3.494 124.057 120.500 0.105 0.000 2.246 206 R HA 0.457 4.798 4.340 0.002 0.000 0.332 206 R C -1.240 175.083 176.300 0.038 0.000 0.974 206 R CA -0.418 55.674 56.100 -0.012 0.000 0.837 206 R CB 0.588 30.845 30.300 -0.072 0.000 1.145 206 R HN 0.707 nan 8.270 nan 0.000 0.467 207 R N 3.254 123.767 120.500 0.022 0.000 2.515 207 R HA 0.401 4.743 4.340 0.002 0.000 0.291 207 R C -0.945 175.366 176.300 0.018 0.000 1.046 207 R CA -0.982 55.136 56.100 0.031 0.000 0.914 207 R CB 1.561 31.888 30.300 0.044 0.000 1.191 207 R HN 0.422 nan 8.270 nan 0.000 0.435 208 R N 1.746 122.256 120.500 0.018 0.000 2.738 208 R HA 0.090 4.431 4.340 0.002 0.000 0.268 208 R C -0.152 176.156 176.300 0.012 0.000 1.062 208 R CA 0.396 56.503 56.100 0.012 0.000 1.158 208 R CB 0.493 30.800 30.300 0.012 0.000 1.046 208 R HN 0.905 nan 8.270 nan 0.000 0.493 209 N N -1.139 117.566 118.700 0.008 0.000 2.572 209 N HA 0.160 4.902 4.740 0.002 0.000 0.336 209 N C -2.450 173.064 175.510 0.005 0.000 0.585 209 N CA 0.732 53.787 53.050 0.008 0.000 1.330 209 N CB 0.399 38.892 38.487 0.009 0.000 1.836 209 N HN 0.625 nan 8.380 nan 0.000 1.694 215 V N 4.344 124.251 119.914 -0.011 0.000 2.547 215 V HA 0.735 4.857 4.120 0.002 0.000 0.299 215 V C -0.123 175.958 176.094 -0.021 0.000 1.040 215 V CA -0.572 61.721 62.300 -0.012 0.000 0.913 215 V CB 1.792 33.614 31.823 -0.002 0.000 0.992 215 V HN 0.865 nan 8.190 nan 0.000 0.449 216 M N 3.338 122.922 119.600 -0.028 0.000 2.456 216 M HA 0.543 5.024 4.480 0.002 0.000 0.324 216 M C -0.700 175.592 176.300 -0.014 0.000 1.124 216 M CA -0.138 55.138 55.300 -0.041 0.000 0.959 216 M CB 1.803 34.362 32.600 -0.068 0.000 1.692 216 M HN 0.836 nan 8.290 nan 0.000 0.444 217 E N 3.628 123.829 120.200 0.002 0.000 2.246 217 E HA 0.569 4.921 4.350 0.002 0.000 0.266 217 E C -1.480 175.141 176.600 0.034 0.000 0.880 217 E CA -0.590 55.821 56.400 0.019 0.000 0.762 217 E CB 1.335 31.054 29.700 0.031 0.000 1.180 217 E HN 0.689 nan 8.360 nan 0.000 0.416 218 R N 3.866 124.383 120.500 0.028 0.000 2.575 218 R HA 0.493 4.835 4.340 0.002 0.000 0.293 218 R C -0.794 175.524 176.300 0.031 0.000 0.983 218 R CA -0.878 55.245 56.100 0.038 0.000 0.887 218 R CB 1.276 31.594 30.300 0.030 0.000 1.184 218 R HN 0.559 nan 8.270 nan 0.000 0.445 219 I N -1.847 118.747 120.570 0.039 0.000 2.934 219 I HA 0.637 4.808 4.170 0.002 0.000 0.306 219 I C -0.685 175.452 176.117 0.033 0.000 1.110 219 I CA -0.995 60.324 61.300 0.030 0.000 1.019 219 I CB 2.052 40.070 38.000 0.031 0.000 1.227 219 I HN 0.481 nan 8.210 nan 0.000 0.434 220 R N 4.101 124.615 120.500 0.023 0.000 2.744 220 R HA 0.855 5.197 4.340 0.002 0.000 0.279 220 R C -1.803 174.510 176.300 0.022 0.000 0.977 220 R CA -0.868 55.245 56.100 0.023 0.000 0.906 220 R CB 1.845 32.150 30.300 0.009 0.000 1.197 220 R HN 0.902 nan 8.270 nan 0.000 0.463 221 M N 2.487 122.108 119.600 0.036 0.000 2.378 221 M HA 0.266 4.747 4.480 0.002 0.000 0.289 221 M C -1.763 174.572 176.300 0.058 0.000 1.136 221 M CA -0.714 54.611 55.300 0.040 0.000 0.917 221 M CB 2.734 35.369 32.600 0.059 0.000 1.669 221 M HN 0.505 nan 8.290 nan 0.000 0.461 222 D N 3.255 123.690 120.400 0.059 0.000 2.460 222 D HA 0.489 5.130 4.640 0.002 0.000 0.232 222 D C -0.968 175.495 176.300 0.272 0.000 1.079 222 D CA -0.203 53.869 54.000 0.120 0.000 0.864 222 D CB 0.919 41.695 40.800 -0.039 0.000 1.048 222 D HN 0.242 nan 8.370 nan 0.000 0.523 223 I N 1.618 122.343 120.570 0.260 0.000 2.365 223 I HA 0.209 4.381 4.170 0.002 0.000 0.291 223 I C 0.783 176.919 176.117 0.031 0.000 1.004 223 I CA -0.602 60.797 61.300 0.164 0.000 1.311 223 I CB 0.984 39.049 38.000 0.108 0.000 1.401 223 I HN 0.159 nan 8.210 nan 0.000 0.491 224 R N 5.925 126.308 120.500 -0.194 0.000 2.351 224 R HA 0.140 4.482 4.340 0.002 0.000 0.318 224 R C -0.211 175.912 176.300 -0.295 0.000 1.055 224 R CA -0.308 55.404 56.100 -0.647 0.000 0.968 224 R CB 0.293 30.340 30.300 -0.422 0.000 0.974 224 R HN 0.503 nan 8.270 nan 0.000 0.439 225 K N 2.526 122.738 120.400 -0.313 0.000 2.436 225 K HA 0.079 4.400 4.320 0.002 0.000 0.275 225 K C -0.542 176.024 176.600 -0.057 0.000 0.999 225 K CA -0.083 56.136 56.287 -0.114 0.000 0.980 225 K CB 1.117 33.556 32.500 -0.101 0.000 0.919 225 K HN 0.291 nan 8.250 nan 0.000 0.484 226 V N 2.772 122.706 119.914 0.033 0.000 2.581 226 V HA -0.032 4.090 4.120 0.002 0.000 0.303 226 V C 1.224 177.323 176.094 0.010 0.000 1.041 226 V CA -0.434 61.907 62.300 0.067 0.000 0.907 226 V CB 1.617 33.576 31.823 0.227 0.000 0.994 226 V HN 0.855 nan 8.190 nan 0.000 0.442 227 D N 2.116 122.509 120.400 -0.012 0.000 2.170 227 D HA -0.156 4.486 4.640 0.002 0.000 0.193 227 D C 0.853 177.098 176.300 -0.093 0.000 1.004 227 D CA 1.991 55.966 54.000 -0.041 0.000 0.860 227 D CB 0.409 41.194 40.800 -0.026 0.000 0.931 227 D HN 0.724 nan 8.370 nan 0.000 0.448 228 A N -0.374 122.318 122.820 -0.214 0.000 2.298 228 A HA 0.522 4.844 4.320 0.002 0.000 0.302 228 A C -0.448 176.802 177.584 -0.558 0.000 1.177 228 A CA -0.476 51.346 52.037 -0.358 0.000 0.912 228 A CB 1.468 20.223 19.000 -0.409 0.000 1.331 228 A HN -0.056 nan 8.150 nan 0.000 0.504 229 V N 0.687 120.302 119.914 -0.500 0.000 2.370 229 V HA 0.440 4.562 4.120 0.002 0.000 0.279 229 V C -1.006 174.779 176.094 -0.514 0.000 1.029 229 V CA 0.015 62.076 62.300 -0.399 0.000 0.870 229 V CB 0.284 31.969 31.823 -0.231 0.000 0.984 229 V HN 0.593 nan 8.190 nan 0.000 0.451 230 F N 3.725 123.657 119.950 -0.030 0.000 2.509 230 F HA 0.767 5.295 4.527 0.002 0.000 0.334 230 F C 0.142 175.881 175.800 -0.102 0.000 1.060 230 F CA -1.002 56.972 58.000 -0.044 0.000 0.997 230 F CB 1.732 40.728 39.000 -0.007 0.000 1.271 230 F HN 0.150 nan 8.300 nan 0.000 0.488 231 V N 0.296 120.276 119.914 0.110 0.000 2.569 231 V HA 0.666 4.788 4.120 0.002 0.000 0.301 231 V C 0.221 176.321 176.094 0.009 0.000 1.044 231 V CA -0.321 61.922 62.300 -0.094 0.000 0.874 231 V CB 0.847 32.399 31.823 -0.452 0.000 1.002 231 V HN 1.034 nan 8.190 nan 0.000 0.424 232 G N 3.668 112.467 108.800 -0.001 0.000 2.253 232 G HA2 -0.280 3.681 3.960 0.002 0.000 0.209 232 G HA3 -0.280 3.681 3.960 0.002 0.000 0.209 232 G C 0.973 175.916 174.900 0.072 0.000 0.997 232 G CA 0.825 45.954 45.100 0.049 0.000 0.640 232 G HN 0.987 nan 8.290 nan 0.000 0.496 233 T N -0.502 114.099 114.554 0.078 0.000 2.759 233 T HA 0.105 4.457 4.350 0.002 0.000 0.269 233 T C 2.491 177.275 174.700 0.139 0.000 1.042 233 T CA 2.084 64.242 62.100 0.095 0.000 1.140 233 T CB -0.792 68.140 68.868 0.105 0.000 0.864 233 T HN 1.247 nan 8.240 nan 0.000 0.455 234 G N 2.215 111.078 108.800 0.104 0.000 2.418 234 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 234 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 234 G C 1.707 176.685 174.900 0.129 0.000 1.158 234 G CA 0.670 45.828 45.100 0.096 0.000 0.771 234 G HN 0.505 nan 8.290 nan 0.000 0.545 235 N N 0.474 119.235 118.700 0.102 0.000 2.120 235 N HA -0.090 4.651 4.740 0.002 0.000 0.188 235 N C 2.093 177.671 175.510 0.114 0.000 1.024 235 N CA 1.012 54.123 53.050 0.102 0.000 0.852 235 N CB -0.476 38.060 38.487 0.081 0.000 1.003 235 N HN 0.285 nan 8.380 nan 0.000 0.424 236 L N 0.493 121.786 121.223 0.117 0.000 2.046 236 L HA -0.032 4.310 4.340 0.002 0.000 0.208 236 L C 2.121 179.064 176.870 0.120 0.000 1.077 236 L CA 1.225 56.123 54.840 0.097 0.000 0.747 236 L CB -0.733 41.374 42.059 0.079 0.000 0.896 236 L HN 0.042 nan 8.230 nan 0.000 0.432 237 F N -0.102 119.868 119.950 0.032 0.000 2.126 237 F HA -0.247 4.281 4.527 0.002 0.000 0.299 237 F C 2.307 178.125 175.800 0.030 0.000 1.096 237 F CA 1.622 59.647 58.000 0.042 0.000 1.255 237 F CB -0.250 38.774 39.000 0.041 0.000 0.997 237 F HN 0.177 nan 8.300 nan 0.000 0.479 238 A N 0.322 123.350 122.820 0.347 0.000 1.877 238 A HA -0.129 4.193 4.320 0.002 0.000 0.216 238 A C 2.340 179.964 177.584 0.066 0.000 1.186 238 A CA 1.799 53.963 52.037 0.212 0.000 0.620 238 A CB -1.546 17.533 19.000 0.131 0.000 0.822 238 A HN 0.493 nan 8.150 nan 0.000 0.443 239 A N -1.130 121.696 122.820 0.009 0.000 1.902 239 A HA -0.088 4.233 4.320 0.002 0.000 0.217 239 A C 2.131 179.588 177.584 -0.211 0.000 1.181 239 A CA 1.955 53.923 52.037 -0.115 0.000 0.623 239 A CB -0.436 18.505 19.000 -0.098 0.000 0.818 239 A HN 0.423 nan 8.150 nan 0.000 0.443 240 M N -1.128 118.391 119.600 -0.135 0.000 2.254 240 M HA 0.006 4.487 4.480 0.002 0.000 0.265 240 M C 2.057 178.302 176.300 -0.091 0.000 1.066 240 M CA 0.874 56.080 55.300 -0.156 0.000 1.123 240 M CB -1.317 31.282 32.600 -0.001 0.000 1.388 240 M HN 0.437 nan 8.290 nan 0.000 0.425 241 L N 0.693 121.884 121.223 -0.054 0.000 2.017 241 L HA -0.132 4.209 4.340 0.002 0.000 0.208 241 L C 2.296 179.161 176.870 -0.008 0.000 1.073 241 L CA 1.490 56.348 54.840 0.029 0.000 0.745 241 L CB -0.966 41.164 42.059 0.118 0.000 0.894 241 L HN 0.253 nan 8.230 nan 0.000 0.432 242 L N -0.683 120.469 121.223 -0.119 0.000 1.990 242 L HA -0.280 4.061 4.340 0.002 0.000 0.213 242 L C 2.501 179.131 176.870 -0.401 0.000 1.072 242 L CA 1.992 56.674 54.840 -0.264 0.000 0.755 242 L CB -0.583 41.231 42.059 -0.408 0.000 0.889 242 L HN 0.364 nan 8.230 nan 0.000 0.432 243 A N -0.532 121.932 122.820 -0.592 0.000 1.883 243 A HA -0.280 4.041 4.320 0.002 0.000 0.217 243 A C 1.848 179.211 177.584 -0.369 0.000 1.186 243 A CA 2.093 53.688 52.037 -0.737 0.000 0.624 243 A CB -1.371 17.009 19.000 -1.033 0.000 0.822 243 A HN 0.742 nan 8.150 nan 0.000 0.444 244 W N 0.225 121.537 121.300 0.019 0.000 2.518 244 W HA -0.033 4.628 4.660 0.002 0.000 0.273 244 W C 2.549 179.161 176.519 0.155 0.000 1.247 244 W CA 1.114 58.525 57.345 0.111 0.000 1.288 244 W CB -0.301 29.221 29.460 0.102 0.000 1.107 244 W HN 0.463 nan 8.180 nan 0.000 0.586 245 T N -3.431 111.309 114.554 0.310 0.000 3.035 245 T HA -0.192 4.160 4.350 0.002 0.000 0.268 245 T C 1.321 176.178 174.700 0.262 0.000 1.109 245 T CA 1.505 63.766 62.100 0.268 0.000 1.119 245 T CB -0.505 68.492 68.868 0.215 0.000 0.900 245 T HN 0.238 nan 8.240 nan 0.000 0.503 246 H N 1.662 120.826 119.070 0.157 0.000 2.372 246 H HA 0.188 4.745 4.556 0.002 0.000 0.301 246 H C 2.086 177.491 175.328 0.128 0.000 1.065 246 H CA 1.148 57.312 56.048 0.193 0.000 1.364 246 H CB 0.109 29.987 29.762 0.194 0.000 1.406 246 H HN 0.077 nan 8.280 nan 0.000 0.521 247 K N -0.300 120.141 120.400 0.068 0.000 2.296 247 K HA -0.013 4.309 4.320 0.002 0.000 0.200 247 K C -0.067 176.348 176.600 -0.309 0.000 1.048 247 K CA 0.590 56.787 56.287 -0.150 0.000 0.966 247 K CB 0.353 32.784 32.500 -0.115 0.000 0.754 247 K HN 0.530 nan 8.250 nan 0.000 0.466 248 H N 0.833 120.009 119.070 0.176 0.000 2.386 248 H HA 0.237 4.794 4.556 0.002 0.000 0.232 248 H C -2.447 172.944 175.328 0.106 0.000 1.416 248 H CA -2.195 53.930 56.048 0.128 0.000 1.285 248 H CB 0.590 30.437 29.762 0.141 0.000 1.625 248 H HN 0.058 nan 8.280 nan 0.000 0.521 249 P HA 0.050 nan 4.420 nan 0.000 0.275 249 P C 0.097 177.466 177.300 0.115 0.000 1.228 249 P CA -0.159 63.018 63.100 0.129 0.000 0.786 249 P CB 1.077 32.826 31.700 0.081 0.000 0.927 250 N N 0.195 118.957 118.700 0.104 0.000 2.815 250 N HA -0.161 4.580 4.740 0.002 0.000 0.248 250 N C -0.340 175.216 175.510 0.078 0.000 1.110 250 N CA 0.676 53.773 53.050 0.079 0.000 0.699 250 N CB -2.322 36.202 38.487 0.063 0.000 1.040 250 N HN 0.580 nan 8.380 nan 0.000 0.555 251 N N 0.111 118.867 118.700 0.093 0.000 2.725 251 N HA 0.114 4.856 4.740 0.002 0.000 0.225 251 N C 0.689 176.238 175.510 0.064 0.000 1.465 251 N CA -0.389 52.699 53.050 0.063 0.000 0.830 251 N CB -0.014 38.504 38.487 0.052 0.000 1.460 251 N HN 0.085 nan 8.380 nan 0.000 0.538 252 L N 1.390 122.655 121.223 0.070 0.000 2.129 252 L HA -0.086 4.256 4.340 0.002 0.000 0.212 252 L C 2.243 179.138 176.870 0.043 0.000 1.087 252 L CA 1.965 56.852 54.840 0.077 0.000 0.757 252 L CB -0.179 41.929 42.059 0.081 0.000 0.896 252 L HN 0.350 nan 8.230 nan 0.000 0.434 253 K N -1.090 119.317 120.400 0.011 0.000 1.969 253 K HA -0.185 4.136 4.320 0.002 0.000 0.216 253 K C 1.892 178.453 176.600 -0.064 0.000 1.048 253 K CA 2.400 58.674 56.287 -0.021 0.000 0.948 253 K CB -0.319 32.161 32.500 -0.033 0.000 0.726 253 K HN 0.239 nan 8.250 nan 0.000 0.442 254 V N 1.264 121.107 119.914 -0.119 0.000 2.343 254 V HA -0.234 3.887 4.120 0.002 0.000 0.247 254 V C 2.441 178.419 176.094 -0.194 0.000 1.051 254 V CA 1.938 64.100 62.300 -0.230 0.000 1.036 254 V CB -0.774 30.792 31.823 -0.429 0.000 0.654 254 V HN 0.545 nan 8.190 nan 0.000 0.451 255 A N -1.001 121.792 122.820 -0.045 0.000 1.940 255 A HA -0.282 4.039 4.320 0.002 0.000 0.219 255 A C 2.290 179.889 177.584 0.024 0.000 1.176 255 A CA 2.375 54.480 52.037 0.113 0.000 0.631 255 A CB -1.083 18.051 19.000 0.222 0.000 0.814 255 A HN 0.607 nan 8.150 nan 0.000 0.446 256 C N -0.866 118.432 119.300 -0.003 0.000 2.464 256 C HA 0.026 4.487 4.460 0.002 0.000 0.278 256 C C 2.541 177.476 174.990 -0.092 0.000 1.375 256 C CA 0.778 59.782 59.018 -0.023 0.000 1.761 256 C CB -1.146 26.625 27.740 0.051 0.000 1.944 256 C HN 0.669 nan 8.230 nan 0.000 0.509 257 E N 0.956 121.082 120.200 -0.123 0.000 2.046 257 E HA -0.145 4.207 4.350 0.002 0.000 0.190 257 E C 2.144 178.611 176.600 -0.222 0.000 0.982 257 E CA 0.912 57.223 56.400 -0.149 0.000 0.800 257 E CB -0.067 29.543 29.700 -0.150 0.000 0.756 257 E HN 0.592 nan 8.360 nan 0.000 0.449 258 K N 0.292 120.476 120.400 -0.361 0.000 2.057 258 K HA -0.074 4.247 4.320 0.002 0.000 0.206 258 K C 2.305 178.671 176.600 -0.390 0.000 1.050 258 K CA 1.456 57.393 56.287 -0.583 0.000 0.935 258 K CB -0.141 31.562 32.500 -1.329 0.000 0.715 258 K HN 0.038 nan 8.250 nan 0.000 0.439 259 T N 1.246 115.649 114.554 -0.252 0.000 2.622 259 T HA -0.146 4.205 4.350 0.002 0.000 0.266 259 T C 2.030 176.599 174.700 -0.217 0.000 1.047 259 T CA 1.601 63.620 62.100 -0.135 0.000 1.159 259 T CB -0.318 68.347 68.868 -0.340 0.000 0.863 259 T HN -0.058 nan 8.240 nan 0.000 0.422 260 V N 1.387 121.166 119.914 -0.224 0.000 2.407 260 V HA -0.165 3.956 4.120 0.002 0.000 0.248 260 V C 2.713 178.767 176.094 -0.066 0.000 1.055 260 V CA 1.787 64.022 62.300 -0.109 0.000 1.049 260 V CB -0.786 31.020 31.823 -0.030 0.000 0.662 260 V HN 0.432 nan 8.190 nan 0.000 0.455 261 S N -0.507 115.139 115.700 -0.091 0.000 2.383 261 S HA -0.186 4.285 4.470 0.002 0.000 0.227 261 S C 2.099 176.706 174.600 0.012 0.000 1.026 261 S CA 1.811 59.963 58.200 -0.079 0.000 0.981 261 S CB -0.345 62.827 63.200 -0.047 0.000 0.818 261 S HN 0.688 nan 8.310 nan 0.000 0.472 262 T N 2.738 117.329 114.554 0.062 0.000 2.684 262 T HA -0.017 4.335 4.350 0.002 0.000 0.267 262 T C 1.744 176.489 174.700 0.074 0.000 1.036 262 T CA 1.044 63.229 62.100 0.143 0.000 1.148 262 T CB -0.426 68.535 68.868 0.155 0.000 0.863 262 T HN 0.235 nan 8.240 nan 0.000 0.436 263 L N -0.078 121.155 121.223 0.016 0.000 2.046 263 L HA -0.146 4.195 4.340 0.002 0.000 0.208 263 L C 2.506 179.346 176.870 -0.049 0.000 1.077 263 L CA 1.556 56.390 54.840 -0.009 0.000 0.747 263 L CB -0.498 41.577 42.059 0.027 0.000 0.896 263 L HN 0.357 nan 8.230 nan 0.000 0.432 264 H N -0.644 118.333 119.070 -0.154 0.000 2.251 264 H HA -0.233 4.325 4.556 0.003 0.000 0.294 264 H C 2.368 177.562 175.328 -0.222 0.000 1.078 264 H CA 2.288 58.200 56.048 -0.226 0.000 1.246 264 H CB -0.118 29.434 29.762 -0.349 0.000 1.358 264 H HN 0.293 nan 8.280 nan 0.000 0.488 265 H N -0.699 118.314 119.070 -0.094 0.000 2.319 265 H HA -0.133 4.425 4.556 0.003 0.000 0.297 265 H C 2.683 177.916 175.328 -0.158 0.000 1.097 265 H CA 1.659 57.627 56.048 -0.133 0.000 1.285 265 H CB -0.710 29.040 29.762 -0.020 0.000 1.368 265 H HN 0.279 nan 8.280 nan 0.000 0.495 266 V N 1.412 121.316 119.914 -0.016 0.000 2.255 266 V HA -0.239 3.882 4.120 0.002 0.000 0.247 266 V C 2.928 178.901 176.094 -0.201 0.000 1.051 266 V CA 1.561 63.808 62.300 -0.089 0.000 1.018 266 V CB -0.735 31.036 31.823 -0.087 0.000 0.641 266 V HN 0.242 nan 8.190 nan 0.000 0.445 267 L N -0.693 120.350 121.223 -0.299 0.000 2.141 267 L HA -0.164 4.177 4.340 0.002 0.000 0.209 267 L C 2.790 179.497 176.870 -0.271 0.000 1.094 267 L CA 1.144 55.710 54.840 -0.456 0.000 0.763 267 L CB -0.595 41.148 42.059 -0.526 0.000 0.908 267 L HN 0.349 nan 8.230 nan 0.000 0.437 268 Q N 0.068 119.704 119.800 -0.273 0.000 2.020 268 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 268 Q C 2.273 178.213 176.000 -0.101 0.000 0.982 268 Q CA 1.632 57.310 55.803 -0.209 0.000 0.838 268 Q CB -0.321 28.234 28.738 -0.306 0.000 0.899 268 Q HN 0.405 nan 8.270 nan 0.000 0.423 269 R N -0.204 120.243 120.500 -0.088 0.000 2.105 269 R HA -0.118 4.223 4.340 0.002 0.000 0.239 269 R C 2.111 178.388 176.300 -0.038 0.000 1.135 269 R CA 1.836 57.909 56.100 -0.046 0.000 0.967 269 R CB -0.088 30.190 30.300 -0.037 0.000 0.861 269 R HN 0.204 nan 8.270 nan 0.000 0.442 270 T N 1.142 115.656 114.554 -0.067 0.000 2.737 270 T HA -0.132 4.219 4.350 0.002 0.000 0.265 270 T C 1.671 176.410 174.700 0.064 0.000 1.038 270 T CA 1.270 63.358 62.100 -0.021 0.000 1.144 270 T CB -0.219 68.595 68.868 -0.090 0.000 0.866 270 T HN 0.159 nan 8.240 nan 0.000 0.434 271 I N 1.280 121.902 120.570 0.087 0.000 2.286 271 I HA -0.144 4.027 4.170 0.002 0.000 0.248 271 I C 2.352 178.512 176.117 0.071 0.000 1.115 271 I CA 1.362 62.747 61.300 0.142 0.000 1.392 271 I CB -0.501 37.596 38.000 0.162 0.000 1.065 271 I HN 0.275 nan 8.210 nan 0.000 0.418 272 Q N -0.763 119.059 119.800 0.036 0.000 1.942 272 Q HA -0.250 4.092 4.340 0.002 0.000 0.203 272 Q C 2.471 178.488 176.000 0.028 0.000 0.987 272 Q CA 2.363 58.181 55.803 0.025 0.000 0.844 272 Q CB -0.661 28.084 28.738 0.011 0.000 0.911 272 Q HN 0.511 nan 8.270 nan 0.000 0.423 273 C N 0.473 119.788 119.300 0.025 0.000 2.403 273 C HA -0.197 4.264 4.460 0.002 0.000 0.279 273 C C 2.827 177.840 174.990 0.038 0.000 1.269 273 C CA 0.723 59.758 59.018 0.027 0.000 1.774 273 C CB -1.344 26.409 27.740 0.023 0.000 1.993 273 C HN 0.616 nan 8.230 nan 0.000 0.496 274 A N 0.464 123.315 122.820 0.053 0.000 1.873 274 A HA -0.184 4.138 4.320 0.002 0.000 0.215 274 A C 2.201 179.811 177.584 0.042 0.000 1.186 274 A CA 1.553 53.626 52.037 0.060 0.000 0.616 274 A CB -0.428 18.628 19.000 0.092 0.000 0.823 274 A HN 0.679 nan 8.150 nan 0.000 0.442 275 K N -0.299 120.124 120.400 0.038 0.000 2.148 275 K HA 0.002 4.324 4.320 0.002 0.000 0.204 275 K C 2.301 178.915 176.600 0.022 0.000 1.050 275 K CA 0.921 57.224 56.287 0.026 0.000 0.942 275 K CB -0.295 32.220 32.500 0.025 0.000 0.724 275 K HN 0.438 nan 8.250 nan 0.000 0.446 276 A N 1.800 124.634 122.820 0.023 0.000 1.877 276 A HA -0.246 4.075 4.320 0.002 0.000 0.216 276 A C 2.117 179.712 177.584 0.019 0.000 1.186 276 A CA 1.434 53.482 52.037 0.019 0.000 0.620 276 A CB -0.494 18.518 19.000 0.019 0.000 0.822 276 A HN 0.295 nan 8.150 nan 0.000 0.443 277 Q N -0.154 119.660 119.800 0.023 0.000 1.993 277 Q HA 0.078 4.419 4.340 0.002 0.000 0.202 277 Q C 1.359 177.371 176.000 0.021 0.000 0.984 277 Q CA 0.632 56.449 55.803 0.024 0.000 0.837 277 Q CB -0.504 28.252 28.738 0.030 0.000 0.902 277 Q HN 0.644 nan 8.270 nan 0.000 0.423 278 A N 1.070 123.903 122.820 0.022 0.000 2.520 278 A HA 0.344 4.665 4.320 0.002 0.000 0.235 278 A C 0.535 178.127 177.584 0.013 0.000 1.065 278 A CA 0.304 52.351 52.037 0.017 0.000 0.764 278 A CB -0.031 18.977 19.000 0.014 0.000 1.002 278 A HN 0.324 nan 8.150 nan 0.000 0.502 279 G N 0.968 109.774 108.800 0.011 0.000 2.313 279 G HA2 0.388 4.350 3.960 0.002 0.000 0.250 279 G HA3 0.388 4.350 3.960 0.002 0.000 0.250 279 G C 0.237 175.142 174.900 0.008 0.000 1.281 279 G CA 0.259 45.365 45.100 0.009 0.000 0.917 279 G HN 1.027 nan 8.290 nan 0.000 0.501 280 E N 1.462 121.667 120.200 0.009 0.000 2.652 280 E HA 0.271 4.623 4.350 0.002 0.000 0.255 280 E C 1.459 178.063 176.600 0.006 0.000 0.952 280 E CA 1.054 57.459 56.400 0.008 0.000 0.947 280 E CB -0.162 29.544 29.700 0.008 0.000 0.912 280 E HN 1.140 nan 8.360 nan 0.000 0.489 281 G N 2.453 111.257 108.800 0.005 0.000 2.213 281 G HA2 -0.240 3.721 3.960 0.002 0.000 0.226 281 G HA3 -0.240 3.721 3.960 0.002 0.000 0.226 281 G C -0.008 174.893 174.900 0.002 0.000 0.992 281 G CA -0.035 45.067 45.100 0.003 0.000 0.632 281 G HN 0.607 nan 8.290 nan 0.000 0.511 282 V N 2.657 122.572 119.914 0.002 0.000 2.532 282 V HA 0.598 4.719 4.120 0.002 0.000 0.295 282 V C 0.705 176.797 176.094 -0.004 0.000 1.041 282 V CA -1.289 61.010 62.300 -0.001 0.000 0.926 282 V CB 1.632 33.455 31.823 0.001 0.000 0.992 282 V HN 0.305 nan 8.190 nan 0.000 0.457 283 R N 3.482 123.976 120.500 -0.010 0.000 2.449 283 R HA 0.256 4.598 4.340 0.002 0.000 0.296 283 R C -2.424 173.864 176.300 -0.021 0.000 1.047 283 R CA -1.481 54.607 56.100 -0.020 0.000 1.018 283 R CB -0.128 30.156 30.300 -0.027 0.000 0.962 283 R HN 0.458 nan 8.270 nan 0.000 0.428 284 P HA -0.000 nan 4.420 nan 0.000 0.271 284 P C -0.074 177.206 177.300 -0.033 0.000 1.218 284 P CA -0.027 63.065 63.100 -0.014 0.000 0.780 284 P CB 0.691 32.391 31.700 -0.001 0.000 0.901 285 S N 3.077 118.765 115.700 -0.020 0.000 2.624 285 S HA 0.262 4.734 4.470 0.002 0.000 0.263 285 S C -1.735 172.821 174.600 -0.073 0.000 1.287 285 S CA -0.916 57.260 58.200 -0.041 0.000 0.990 285 S CB 0.033 63.229 63.200 -0.006 0.000 0.950 285 S HN 0.225 nan 8.310 nan 0.000 0.561 286 P HA -0.093 nan 4.420 nan 0.000 0.218 286 P C 1.697 178.871 177.300 -0.210 0.000 1.149 286 P CA 1.062 63.991 63.100 -0.285 0.000 0.817 286 P CB -0.021 31.318 31.700 -0.601 0.000 0.785 287 M N -0.649 118.913 119.600 -0.064 0.000 2.086 287 M HA -0.242 4.240 4.480 0.002 0.000 0.261 287 M C 1.801 178.184 176.300 0.138 0.000 1.067 287 M CA 1.913 57.342 55.300 0.215 0.000 1.116 287 M CB -0.403 32.369 32.600 0.286 0.000 1.348 287 M HN -0.084 nan 8.290 nan 0.000 0.407 288 Q N -0.062 119.789 119.800 0.084 0.000 2.369 288 Q HA -0.027 4.314 4.340 0.002 0.000 0.206 288 Q C 1.538 177.597 176.000 0.098 0.000 0.963 288 Q CA 0.740 56.591 55.803 0.080 0.000 0.894 288 Q CB 0.046 28.817 28.738 0.054 0.000 0.965 288 Q HN 0.539 nan 8.270 nan 0.000 0.475 289 L N 0.749 122.032 121.223 0.101 0.000 2.611 289 L HA 0.070 4.412 4.340 0.002 0.000 0.229 289 L C 0.275 177.287 176.870 0.237 0.000 1.137 289 L CA -0.194 54.748 54.840 0.171 0.000 0.901 289 L CB 0.232 42.349 42.059 0.097 0.000 1.098 289 L HN 0.084 nan 8.230 nan 0.000 0.456 290 E N 1.534 121.856 120.200 0.204 0.000 2.414 290 E HA 0.094 4.445 4.350 0.002 0.000 0.263 290 E C 0.003 176.715 176.600 0.188 0.000 1.000 290 E CA -0.008 56.541 56.400 0.248 0.000 0.914 290 E CB 0.987 30.854 29.700 0.277 0.000 0.948 290 E HN 0.209 nan 8.360 nan 0.000 0.444 291 L N 3.528 124.845 121.223 0.157 0.000 2.578 291 L HA -0.077 4.264 4.340 0.002 0.000 0.279 291 L C 1.256 178.037 176.870 -0.148 0.000 1.227 291 L CA 0.312 55.136 54.840 -0.027 0.000 0.900 291 L CB 0.098 42.120 42.059 -0.062 0.000 1.144 291 L HN 0.113 nan 8.230 nan 0.000 0.496 292 R N 3.550 123.963 120.500 -0.144 0.000 4.164 292 R HA 0.047 4.388 4.340 0.002 0.000 0.195 292 R C 0.713 176.870 176.300 -0.238 0.000 1.712 292 R CA -0.211 55.792 56.100 -0.162 0.000 1.457 292 R CB -0.120 30.131 30.300 -0.082 0.000 1.387 292 R HN 0.666 nan 8.270 nan 0.000 0.785 293 M N 0.656 119.964 119.600 -0.487 0.000 2.066 293 M HA -0.162 4.319 4.480 0.002 0.000 0.259 293 M C 1.850 178.014 176.300 -0.227 0.000 1.074 293 M CA 1.845 56.884 55.300 -0.435 0.000 1.114 293 M CB -0.367 31.682 32.600 -0.919 0.000 1.306 293 M HN 0.164 nan 8.290 nan 0.000 0.411 294 V N 0.093 119.757 119.914 -0.417 0.000 2.324 294 V HA -0.316 3.805 4.120 0.002 0.000 0.250 294 V C 2.123 178.175 176.094 -0.071 0.000 1.060 294 V CA 2.012 64.102 62.300 -0.351 0.000 1.042 294 V CB -0.914 30.699 31.823 -0.351 0.000 0.650 294 V HN 0.561 nan 8.190 nan 0.000 0.450 295 Q N -0.392 119.363 119.800 -0.075 0.000 2.488 295 Q HA 0.002 4.344 4.340 0.002 0.000 0.211 295 Q C 1.911 177.917 176.000 0.010 0.000 0.967 295 Q CA 0.867 56.658 55.803 -0.020 0.000 0.926 295 Q CB -0.082 28.637 28.738 -0.032 0.000 0.992 295 Q HN 0.550 nan 8.270 nan 0.000 0.506 296 S N -0.169 115.547 115.700 0.028 0.000 2.572 296 S HA 0.086 4.558 4.470 0.002 0.000 0.228 296 S C 1.248 175.900 174.600 0.088 0.000 0.963 296 S CA -0.316 57.910 58.200 0.043 0.000 0.939 296 S CB 0.180 63.395 63.200 0.025 0.000 0.804 296 S HN 0.302 nan 8.310 nan 0.000 0.480 297 K N 2.295 122.786 120.400 0.152 0.000 2.032 297 K HA -0.208 4.114 4.320 0.002 0.000 0.218 297 K C 1.948 178.580 176.600 0.054 0.000 1.054 297 K CA 1.409 57.786 56.287 0.150 0.000 0.941 297 K CB -0.035 32.592 32.500 0.211 0.000 0.720 297 K HN 0.086 nan 8.250 nan 0.000 0.449 298 R N 0.943 121.466 120.500 0.039 0.000 2.120 298 R HA -0.097 4.244 4.340 0.002 0.000 0.234 298 R C 1.789 178.088 176.300 -0.003 0.000 1.123 298 R CA 1.404 57.511 56.100 0.012 0.000 0.975 298 R CB -0.677 29.620 30.300 -0.004 0.000 0.866 298 R HN 0.511 nan 8.270 nan 0.000 0.446 299 D N 0.347 120.737 120.400 -0.017 0.000 2.269 299 D HA -0.050 4.591 4.640 0.002 0.000 0.208 299 D C 1.941 178.280 176.300 0.064 0.000 0.963 299 D CA 0.750 54.724 54.000 -0.044 0.000 0.864 299 D CB 0.078 40.844 40.800 -0.056 0.000 0.936 299 D HN 0.256 nan 8.370 nan 0.000 0.505 300 I N 1.118 121.737 120.570 0.080 0.000 2.480 300 I HA -0.147 4.024 4.170 0.002 0.000 0.251 300 I C 2.252 178.474 176.117 0.175 0.000 1.124 300 I CA 0.688 62.062 61.300 0.124 0.000 1.444 300 I CB -0.055 37.968 38.000 0.037 0.000 1.098 300 I HN -0.127 nan 8.210 nan 0.000 0.428 301 E N 0.324 120.584 120.200 0.100 0.000 2.077 301 E HA -0.223 4.128 4.350 0.002 0.000 0.193 301 E C 0.264 176.991 176.600 0.211 0.000 0.989 301 E CA 1.161 57.631 56.400 0.117 0.000 0.800 301 E CB 0.028 29.759 29.700 0.051 0.000 0.746 301 E HN 0.294 nan 8.360 nan 0.000 0.452 302 D N -0.089 120.396 120.400 0.142 0.000 2.527 302 D HA 0.106 4.748 4.640 0.002 0.000 0.242 302 D C -2.746 173.566 176.300 0.020 0.000 1.285 302 D CA -1.736 52.322 54.000 0.098 0.000 0.886 302 D CB 0.880 41.715 40.800 0.058 0.000 1.402 302 D HN -0.185 nan 8.370 nan 0.000 0.528 303 P HA 0.110 nan 4.420 nan 0.000 0.271 303 P C -0.229 177.069 177.300 -0.003 0.000 1.226 303 P CA -0.214 62.896 63.100 0.016 0.000 0.765 303 P CB 0.996 32.731 31.700 0.059 0.000 0.835 304 E N 4.264 124.479 120.200 0.025 0.000 2.299 304 E HA 0.097 4.448 4.350 0.002 0.000 0.272 304 E C -0.002 176.682 176.600 0.139 0.000 1.043 304 E CA -0.726 55.709 56.400 0.060 0.000 0.895 304 E CB 0.253 29.977 29.700 0.040 0.000 1.011 304 E HN 0.265 nan 8.360 nan 0.000 0.432 305 I N 6.492 127.069 120.570 0.012 0.000 2.581 305 I HA -0.090 4.082 4.170 0.002 0.000 0.285 305 I C 1.037 177.136 176.117 -0.031 0.000 1.129 305 I CA 0.383 61.662 61.300 -0.036 0.000 1.397 305 I CB 0.209 38.160 38.000 -0.082 0.000 1.399 305 I HN 0.531 nan 8.210 nan 0.000 0.537 306 V N 5.351 125.220 119.914 -0.075 0.000 3.252 306 V HA 0.304 4.425 4.120 0.002 0.000 0.320 306 V C 0.059 176.052 176.094 -0.168 0.000 1.459 306 V CA -0.200 62.025 62.300 -0.126 0.000 1.095 306 V CB 0.499 32.208 31.823 -0.190 0.000 0.997 306 V HN 0.486 nan 8.190 nan 0.000 0.469 307 V N -1.620 118.216 119.914 -0.130 0.000 2.555 307 V HA 0.567 4.689 4.120 0.002 0.000 0.283 307 V C -0.692 175.360 176.094 -0.070 0.000 1.020 307 V CA -0.575 61.666 62.300 -0.099 0.000 0.883 307 V CB 1.265 33.030 31.823 -0.097 0.000 1.030 307 V HN 0.304 nan 8.190 nan 0.000 0.448 308 Q N 3.064 122.830 119.800 -0.057 0.000 2.314 308 Q HA 0.658 4.999 4.340 0.002 0.000 0.258 308 Q C 0.322 176.299 176.000 -0.037 0.000 0.954 308 Q CA 0.291 56.064 55.803 -0.051 0.000 0.890 308 Q CB 2.190 30.901 28.738 -0.045 0.000 1.210 308 Q HN 1.085 nan 8.270 nan 0.000 0.410 309 A N 2.359 125.158 122.820 -0.035 0.000 2.301 309 A HA 0.488 4.810 4.320 0.002 0.000 0.312 309 A C 0.194 177.766 177.584 -0.019 0.000 1.182 309 A CA -0.550 51.475 52.037 -0.019 0.000 0.826 309 A CB 0.560 19.553 19.000 -0.013 0.000 1.134 309 A HN 0.699 nan 8.150 nan 0.000 0.501 310 T N 0.103 114.649 114.554 -0.014 0.000 2.837 310 T HA 0.535 4.886 4.350 0.002 0.000 0.285 310 T C -0.050 174.646 174.700 -0.007 0.000 0.984 310 T CA -0.626 61.465 62.100 -0.015 0.000 1.049 310 T CB 0.802 69.659 68.868 -0.019 0.000 0.947 310 T HN 0.446 nan 8.240 nan 0.000 0.472 311 V N 4.572 124.481 119.914 -0.008 0.000 2.686 311 V HA 0.323 4.444 4.120 0.002 0.000 0.295 311 V C 0.580 176.673 176.094 -0.002 0.000 1.055 311 V CA -0.418 61.880 62.300 -0.003 0.000 1.050 311 V CB 0.447 32.267 31.823 -0.005 0.000 0.984 311 V HN 0.794 nan 8.190 nan 0.000 0.482 312 L N 0.000 121.225 121.223 0.003 0.000 2.949 312 L HA 0.000 4.341 4.340 0.002 0.000 0.249 312 L CA 0.000 54.841 54.840 0.002 0.000 0.813 312 L CB 0.000 42.063 42.059 0.007 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502