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 1ygk_1_A DATA FIRST_RESID 4 DATA SEQUENCE ECRVLSIQSH VVRGYVGNRA ATFPLQVLGF EVDAVNSVQF SNHTGYSHWK DATA SEQUENCE GQVLNSDELQ ELYDGLKLNH VNQYDYVLTG YTRDKSFLAM VVDIVQELKQ DATA SEQUENCE QNPRLVYVCD PVMGDQRNGE GAMYVPDDLL PVYREKVVPV ADIITPNQFE DATA SEQUENCE AELLTGRKIH SQEEALEVMD MLHSMGPDTV VITSSNLLSP RGSDYLMALG DATA SEQUENCE SQRTRAPDGS VVTQRIRMEM HKVDAVFVGT GDLFAAMLLA WTHKHPNNLK DATA SEQUENCE VACEKTVSAM HHVLQRTIKC AKAKSGEGVK PSPAQLELRM VQSKKDIESP 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 0.000 176.203 176.600 -0.662 0.000 1.382 4 E CA 0.000 55.873 56.400 -0.878 0.000 0.976 4 E CB 0.000 29.078 29.700 -1.036 0.000 0.812 5 C N -0.482 118.615 119.300 -0.338 0.000 3.341 5 C HA 0.560 5.023 4.460 0.006 0.000 0.102 5 C C -0.210 174.848 174.990 0.114 0.000 2.627 5 C CA -0.384 58.566 59.018 -0.113 0.000 0.946 5 C CB -0.146 27.539 27.740 -0.093 0.000 1.731 5 C HN 0.487 nan 8.230 nan 0.000 0.603 6 R N 1.700 122.269 120.500 0.115 0.000 2.248 6 R HA 0.522 4.865 4.340 0.006 0.000 0.337 6 R C -1.398 175.112 176.300 0.350 0.000 1.106 6 R CA 0.188 56.413 56.100 0.209 0.000 0.959 6 R CB 0.537 30.894 30.300 0.095 0.000 1.075 6 R HN 0.395 nan 8.270 nan 0.000 0.480 7 V N 5.280 125.398 119.914 0.341 0.000 2.435 7 V HA 0.266 4.389 4.120 0.006 0.000 0.290 7 V C -0.233 175.937 176.094 0.127 0.000 1.030 7 V CA -0.939 61.510 62.300 0.248 0.000 0.881 7 V CB 1.619 33.536 31.823 0.157 0.000 0.983 7 V HN 0.492 nan 8.190 nan 0.000 0.445 8 L N 4.631 125.777 121.223 -0.128 0.000 2.283 8 L HA 0.584 4.927 4.340 0.006 0.000 0.281 8 L C 0.198 176.970 176.870 -0.164 0.000 1.033 8 L CA 0.446 55.040 54.840 -0.410 0.000 0.848 8 L CB 1.293 42.675 42.059 -1.130 0.000 1.226 8 L HN 0.690 nan 8.230 nan 0.000 0.429 9 S N 6.310 121.978 115.700 -0.053 0.000 2.422 9 S HA 0.582 5.056 4.470 0.006 0.000 0.308 9 S C -0.341 174.276 174.600 0.029 0.000 1.097 9 S CA -0.784 57.421 58.200 0.008 0.000 1.099 9 S CB 0.253 63.475 63.200 0.036 0.000 0.976 9 S HN 0.477 nan 8.310 nan 0.000 0.471 10 I N 5.462 126.063 120.570 0.051 0.000 2.310 10 I HA 0.442 4.615 4.170 0.006 0.000 0.287 10 I C 0.336 176.537 176.117 0.141 0.000 1.073 10 I CA -0.060 61.302 61.300 0.103 0.000 1.216 10 I CB 0.010 38.077 38.000 0.111 0.000 1.415 10 I HN 0.744 nan 8.210 nan 0.000 0.480 11 Q N 2.462 122.337 119.800 0.125 0.000 2.707 11 Q HA 0.419 4.763 4.340 0.006 0.000 0.307 11 Q C -0.335 175.722 176.000 0.095 0.000 0.934 11 Q CA -0.816 55.052 55.803 0.109 0.000 0.753 11 Q CB 2.548 31.353 28.738 0.111 0.000 1.478 11 Q HN 0.653 nan 8.270 nan 0.000 0.458 12 S N -0.508 115.240 115.700 0.080 0.000 2.600 12 S HA 0.330 4.803 4.470 0.006 0.000 0.265 12 S C -0.691 173.992 174.600 0.139 0.000 1.325 12 S CA -0.236 58.014 58.200 0.083 0.000 1.002 12 S CB 0.771 63.996 63.200 0.042 0.000 0.921 12 S HN 0.651 nan 8.310 nan 0.000 0.554 13 H N -0.359 118.747 119.070 0.059 0.000 2.600 13 H HA 0.637 5.196 4.556 0.005 0.000 0.357 13 H C -1.020 174.343 175.328 0.059 0.000 1.106 13 H CA -0.700 55.375 56.048 0.046 0.000 1.193 13 H CB 1.677 31.465 29.762 0.044 0.000 1.594 13 H HN 0.761 nan 8.280 nan 0.000 0.526 14 V N 3.282 122.814 119.914 -0.637 0.000 2.656 14 V HA 0.340 4.464 4.120 0.006 0.000 0.307 14 V C 0.645 176.380 176.094 -0.597 0.000 1.051 14 V CA -0.794 61.260 62.300 -0.410 0.000 0.893 14 V CB 0.888 32.577 31.823 -0.222 0.000 0.999 14 V HN 0.717 nan 8.190 nan 0.000 0.426 15 V N 2.297 122.033 119.914 -0.297 0.000 2.252 15 V HA -0.110 4.014 4.120 0.006 0.000 0.249 15 V C 1.479 177.441 176.094 -0.221 0.000 1.056 15 V CA 2.492 64.684 62.300 -0.180 0.000 1.022 15 V CB -0.467 31.309 31.823 -0.077 0.000 0.641 15 V HN 1.044 nan 8.190 nan 0.000 0.445 16 R N -0.490 119.871 120.500 -0.230 0.000 2.604 16 R HA 0.538 4.881 4.340 0.006 0.000 0.287 16 R C 0.097 176.243 176.300 -0.257 0.000 0.970 16 R CA 0.551 56.521 56.100 -0.217 0.000 0.946 16 R CB 1.520 31.713 30.300 -0.178 0.000 1.127 16 R HN 0.519 nan 8.270 nan 0.000 0.473 17 G N 1.727 110.383 108.800 -0.240 0.000 2.728 17 G HA2 -0.250 3.713 3.960 0.006 0.000 0.294 17 G HA3 -0.250 3.713 3.960 0.006 0.000 0.294 17 G C -1.737 172.829 174.900 -0.555 0.000 1.342 17 G CA -0.385 44.621 45.100 -0.156 0.000 0.866 17 G HN 0.533 nan 8.290 nan 0.000 0.534 18 Y N -1.223 119.123 120.300 0.077 0.000 2.363 18 Y HA 0.667 5.221 4.550 0.006 0.000 0.325 18 Y C 0.350 176.300 175.900 0.083 0.000 0.984 18 Y CA -0.743 57.397 58.100 0.066 0.000 1.248 18 Y CB 2.092 40.592 38.460 0.067 0.000 1.116 18 Y HN 0.664 nan 8.280 nan 0.000 0.470 19 V N 2.066 122.042 119.914 0.103 0.000 3.000 19 V HA 0.725 4.848 4.120 0.006 0.000 0.300 19 V C 0.336 176.469 176.094 0.065 0.000 1.251 19 V CA -0.050 62.303 62.300 0.088 0.000 0.972 19 V CB 1.738 33.607 31.823 0.078 0.000 1.065 19 V HN 0.986 nan 8.190 nan 0.000 0.431 20 G N 4.798 113.644 108.800 0.077 0.000 2.583 20 G HA2 -0.377 3.586 3.960 0.006 0.000 0.292 20 G HA3 -0.377 3.586 3.960 0.006 0.000 0.292 20 G C 0.882 175.843 174.900 0.102 0.000 1.203 20 G CA 1.181 46.336 45.100 0.091 0.000 0.987 20 G HN 0.906 nan 8.290 nan 0.000 0.554 21 N N 0.321 119.088 118.700 0.112 0.000 2.192 21 N HA -0.133 4.611 4.740 0.006 0.000 0.188 21 N C 2.381 177.974 175.510 0.138 0.000 1.013 21 N CA 1.220 54.346 53.050 0.127 0.000 0.863 21 N CB -0.128 38.449 38.487 0.149 0.000 0.990 21 N HN 0.354 nan 8.380 nan 0.000 0.430 22 R N 0.442 121.004 120.500 0.103 0.000 2.152 22 R HA -0.019 4.324 4.340 0.006 0.000 0.232 22 R C 1.806 178.255 176.300 0.248 0.000 1.117 22 R CA 0.899 57.041 56.100 0.069 0.000 0.981 22 R CB -0.313 29.869 30.300 -0.197 0.000 0.870 22 R HN 0.271 nan 8.270 nan 0.000 0.451 23 A N 0.152 123.105 122.820 0.223 0.000 2.044 23 A HA 0.230 4.554 4.320 0.006 0.000 0.213 23 A C 2.011 179.695 177.584 0.166 0.000 1.169 23 A CA 0.916 53.105 52.037 0.254 0.000 0.724 23 A CB 0.083 19.196 19.000 0.188 0.000 0.840 23 A HN 0.267 nan 8.150 nan 0.000 0.463 24 A N -1.292 121.603 122.820 0.125 0.000 2.147 24 A HA 0.199 4.523 4.320 0.006 0.000 0.211 24 A C 2.030 179.652 177.584 0.063 0.000 1.160 24 A CA 1.509 53.584 52.037 0.063 0.000 0.781 24 A CB -0.473 18.549 19.000 0.038 0.000 0.842 24 A HN 0.328 nan 8.150 nan 0.000 0.475 25 T N -0.496 114.136 114.554 0.130 0.000 2.706 25 T HA -0.030 4.323 4.350 0.006 0.000 0.255 25 T C 1.629 176.454 174.700 0.209 0.000 1.048 25 T CA 1.337 63.525 62.100 0.147 0.000 1.153 25 T CB -0.460 68.505 68.868 0.161 0.000 0.865 25 T HN 0.375 nan 8.240 nan 0.000 0.414 26 F N 3.398 123.394 119.950 0.078 0.000 2.063 26 F HA -0.082 4.448 4.527 0.004 0.000 0.298 26 F C -1.122 174.693 175.800 0.025 0.000 1.109 26 F CA 0.939 58.977 58.000 0.065 0.000 1.212 26 F CB -1.682 37.372 39.000 0.090 0.000 0.973 26 F HN 0.140 nan 8.300 nan 0.000 0.480 27 P HA -0.208 nan 4.420 nan 0.000 0.210 27 P C 2.205 179.407 177.300 -0.163 0.000 1.185 27 P CA 1.923 64.912 63.100 -0.186 0.000 0.924 27 P CB -0.193 31.430 31.700 -0.128 0.000 0.786 28 L N -1.199 119.942 121.223 -0.137 0.000 2.450 28 L HA -0.232 4.112 4.340 0.006 0.000 0.225 28 L C 2.426 179.334 176.870 0.064 0.000 1.145 28 L CA 1.355 56.089 54.840 -0.175 0.000 0.801 28 L CB -0.567 41.361 42.059 -0.218 0.000 0.924 28 L HN 0.149 nan 8.230 nan 0.000 0.447 29 Q N -0.964 118.870 119.800 0.057 0.000 2.178 29 Q HA -0.100 4.243 4.340 0.006 0.000 0.195 29 Q C 2.298 178.328 176.000 0.050 0.000 0.960 29 Q CA 1.259 57.126 55.803 0.105 0.000 0.843 29 Q CB 0.099 28.932 28.738 0.159 0.000 0.927 29 Q HN 0.517 nan 8.270 nan 0.000 0.487 30 V N -1.080 118.798 119.914 -0.060 0.000 2.759 30 V HA -0.079 4.044 4.120 0.006 0.000 0.256 30 V C 1.583 177.633 176.094 -0.074 0.000 1.080 30 V CA 1.279 63.518 62.300 -0.102 0.000 1.101 30 V CB -0.501 31.158 31.823 -0.273 0.000 0.698 30 V HN 0.265 nan 8.190 nan 0.000 0.477 31 L N 1.419 122.610 121.223 -0.053 0.000 2.612 31 L HA 0.382 4.725 4.340 0.006 0.000 0.230 31 L C 1.617 178.510 176.870 0.038 0.000 1.140 31 L CA 0.727 55.548 54.840 -0.031 0.000 0.896 31 L CB -0.909 41.096 42.059 -0.088 0.000 1.065 31 L HN 0.687 nan 8.230 nan 0.000 0.447 32 G N 0.567 109.393 108.800 0.043 0.000 2.289 32 G HA2 -0.288 3.675 3.960 0.006 0.000 0.280 32 G HA3 -0.288 3.675 3.960 0.006 0.000 0.280 32 G C -0.321 174.498 174.900 -0.135 0.000 1.089 32 G CA -0.268 44.807 45.100 -0.041 0.000 0.939 32 G HN 0.159 nan 8.290 nan 0.000 0.499 33 F N -0.627 119.281 119.950 -0.069 0.000 2.470 33 F HA 0.634 5.164 4.527 0.005 0.000 0.329 33 F C 0.613 176.410 175.800 -0.005 0.000 1.072 33 F CA -1.720 56.251 58.000 -0.049 0.000 0.989 33 F CB 1.692 40.659 39.000 -0.054 0.000 1.193 33 F HN 0.049 nan 8.300 nan 0.000 0.481 34 E N 1.771 122.070 120.200 0.164 0.000 1.941 34 E HA 0.348 4.702 4.350 0.006 0.000 0.275 34 E C -1.297 175.412 176.600 0.182 0.000 1.113 34 E CA -0.114 56.362 56.400 0.127 0.000 0.878 34 E CB 0.204 29.949 29.700 0.076 0.000 1.070 34 E HN 0.342 nan 8.360 nan 0.000 0.399 35 V N 4.653 124.666 119.914 0.166 0.000 2.406 35 V HA 0.230 4.354 4.120 0.006 0.000 0.272 35 V C -0.164 176.015 176.094 0.141 0.000 1.043 35 V CA -0.688 61.704 62.300 0.153 0.000 0.915 35 V CB 1.367 33.260 31.823 0.118 0.000 0.988 35 V HN 0.559 nan 8.190 nan 0.000 0.466 36 D N 3.909 124.406 120.400 0.161 0.000 2.233 36 D HA 0.662 5.306 4.640 0.006 0.000 0.240 36 D C -0.070 176.280 176.300 0.083 0.000 1.074 36 D CA 0.145 54.238 54.000 0.155 0.000 0.838 36 D CB 1.838 42.812 40.800 0.291 0.000 1.124 36 D HN 0.751 nan 8.370 nan 0.000 0.475 37 A N 2.420 125.283 122.820 0.072 0.000 2.304 37 A HA 0.545 4.869 4.320 0.006 0.000 0.314 37 A C -0.652 176.962 177.584 0.050 0.000 1.187 37 A CA -0.670 51.401 52.037 0.057 0.000 0.810 37 A CB 0.990 20.029 19.000 0.065 0.000 1.183 37 A HN 0.367 nan 8.150 nan 0.000 0.487 38 V N 4.240 124.186 119.914 0.053 0.000 2.333 38 V HA 0.179 4.303 4.120 0.006 0.000 0.274 38 V C -0.375 175.779 176.094 0.101 0.000 1.028 38 V CA -0.856 61.487 62.300 0.072 0.000 0.851 38 V CB 1.031 32.897 31.823 0.071 0.000 1.000 38 V HN 0.828 nan 8.190 nan 0.000 0.456 39 N N 3.423 122.176 118.700 0.088 0.000 2.415 39 N HA 0.068 4.812 4.740 0.006 0.000 0.250 39 N C 1.404 176.988 175.510 0.124 0.000 1.127 39 N CA 0.158 53.270 53.050 0.104 0.000 0.945 39 N CB 1.632 40.155 38.487 0.060 0.000 1.196 39 N HN 0.790 nan 8.380 nan 0.000 0.499 40 S N 0.854 116.616 115.700 0.103 0.000 2.419 40 S HA -0.059 4.414 4.470 0.006 0.000 0.233 40 S C 1.022 175.582 174.600 -0.067 0.000 1.016 40 S CA 0.707 58.887 58.200 -0.033 0.000 0.974 40 S CB -0.222 62.808 63.200 -0.283 0.000 0.786 40 S HN 0.411 nan 8.310 nan 0.000 0.492 41 V N -2.043 117.903 119.914 0.052 0.000 3.232 41 V HA 0.717 4.840 4.120 0.006 0.000 0.303 41 V C -1.598 174.662 176.094 0.277 0.000 1.311 41 V CA -1.134 61.274 62.300 0.180 0.000 1.061 41 V CB 1.882 33.838 31.823 0.221 0.000 1.085 41 V HN 0.281 nan 8.190 nan 0.000 0.447 42 Q N 1.071 121.079 119.800 0.347 0.000 2.444 42 Q HA 0.628 4.971 4.340 0.006 0.000 0.251 42 Q C -2.366 173.755 176.000 0.202 0.000 0.939 42 Q CA -0.349 55.630 55.803 0.293 0.000 0.740 42 Q CB 1.523 30.370 28.738 0.182 0.000 1.308 42 Q HN 0.766 nan 8.270 nan 0.000 0.461 43 F N 0.759 120.734 119.950 0.042 0.000 2.538 43 F HA 0.308 4.839 4.527 0.005 0.000 0.325 43 F C 1.584 177.367 175.800 -0.028 0.000 1.066 43 F CA -0.392 57.625 58.000 0.029 0.000 0.946 43 F CB 2.105 41.121 39.000 0.027 0.000 1.199 43 F HN 0.742 nan 8.300 nan 0.000 0.473 44 S N 1.010 116.743 115.700 0.056 0.000 2.399 44 S HA -0.089 4.384 4.470 0.006 0.000 0.231 44 S C 0.003 174.533 174.600 -0.117 0.000 1.022 44 S CA 1.383 59.562 58.200 -0.036 0.000 0.983 44 S CB -0.865 62.309 63.200 -0.043 0.000 0.803 44 S HN 0.839 nan 8.310 nan 0.000 0.480 45 N N -1.108 117.552 118.700 -0.067 0.000 3.533 45 N HA 0.283 5.026 4.740 0.006 0.000 0.229 45 N C -1.003 174.463 175.510 -0.074 0.000 1.418 45 N CA -0.760 52.129 53.050 -0.270 0.000 0.880 45 N CB 0.061 38.047 38.487 -0.834 0.000 1.415 45 N HN 0.329 nan 8.380 nan 0.000 0.491 46 H N -1.997 117.063 119.070 -0.017 0.000 2.836 46 H HA 0.248 4.807 4.556 0.005 0.000 0.368 46 H C 0.850 176.179 175.328 0.003 0.000 1.164 46 H CA 0.378 56.413 56.048 -0.020 0.000 1.425 46 H CB 0.169 29.929 29.762 -0.003 0.000 1.414 46 H HN 0.747 nan 8.280 nan 0.000 0.614 47 T N -1.184 113.357 114.554 -0.022 0.000 3.400 47 T HA 0.114 4.467 4.350 0.006 0.000 0.254 47 T C 1.537 176.185 174.700 -0.086 0.000 1.153 47 T CA 0.147 62.012 62.100 -0.392 0.000 1.012 47 T CB -0.796 67.407 68.868 -1.108 0.000 0.994 47 T HN 0.791 nan 8.240 nan 0.000 0.555 48 G N -0.725 108.300 108.800 0.375 0.000 2.887 48 G HA2 0.245 4.208 3.960 0.006 0.000 0.211 48 G HA3 0.245 4.208 3.960 0.006 0.000 0.211 48 G C 0.009 175.085 174.900 0.293 0.000 1.152 48 G CA -0.533 44.705 45.100 0.230 0.000 0.769 48 G HN 0.534 nan 8.290 nan 0.000 0.541 49 Y N 0.888 121.325 120.300 0.227 0.000 2.299 49 Y HA 0.183 4.736 4.550 0.005 0.000 0.335 49 Y C 2.093 178.109 175.900 0.194 0.000 1.287 49 Y CA 0.040 58.221 58.100 0.136 0.000 1.424 49 Y CB 1.261 39.764 38.460 0.071 0.000 1.326 49 Y HN 0.025 nan 8.280 nan 0.000 0.567 50 S N -0.542 115.284 115.700 0.210 0.000 2.382 50 S HA -0.118 4.356 4.470 0.006 0.000 0.228 50 S C 0.097 174.602 174.600 -0.159 0.000 1.027 50 S CA 1.016 59.197 58.200 -0.031 0.000 0.991 50 S CB -0.272 62.759 63.200 -0.282 0.000 0.823 50 S HN 0.521 nan 8.310 nan 0.000 0.469 51 H N -1.288 117.901 119.070 0.199 0.000 2.737 51 H HA 0.549 5.109 4.556 0.005 0.000 0.358 51 H C -0.812 174.657 175.328 0.235 0.000 1.187 51 H CA -0.851 55.196 56.048 -0.001 0.000 1.221 51 H CB 1.525 31.248 29.762 -0.065 0.000 1.799 51 H HN 0.470 nan 8.280 nan 0.000 0.568 52 W N -0.248 121.172 121.300 0.200 0.000 3.499 52 W HA 0.595 5.259 4.660 0.005 0.000 0.288 52 W C -2.250 174.328 176.519 0.098 0.000 1.258 52 W CA -0.909 56.522 57.345 0.144 0.000 1.203 52 W CB 0.778 30.381 29.460 0.238 0.000 1.325 52 W HN 0.357 nan 8.180 nan 0.000 0.564 53 K N 2.032 122.536 120.400 0.174 0.000 2.532 53 K HA 0.826 5.149 4.320 0.006 0.000 0.265 53 K C -0.329 176.082 176.600 -0.315 0.000 0.948 53 K CA -0.780 55.474 56.287 -0.054 0.000 0.842 53 K CB 2.696 35.134 32.500 -0.103 0.000 1.392 53 K HN 1.143 nan 8.250 nan 0.000 0.436 54 G N 0.965 109.424 108.800 -0.569 0.000 2.324 54 G HA2 0.229 4.192 3.960 0.006 0.000 0.293 54 G HA3 0.229 4.192 3.960 0.006 0.000 0.293 54 G C -2.077 172.392 174.900 -0.718 0.000 1.297 54 G CA -0.785 43.802 45.100 -0.856 0.000 0.853 54 G HN 0.328 nan 8.290 nan 0.000 0.535 55 Q N -1.348 118.181 119.800 -0.453 0.000 2.359 55 Q HA 0.790 5.133 4.340 0.006 0.000 0.275 55 Q C 0.077 176.137 176.000 0.101 0.000 1.082 55 Q CA -0.884 54.844 55.803 -0.125 0.000 0.849 55 Q CB 2.442 31.151 28.738 -0.049 0.000 1.377 55 Q HN 1.530 nan 8.270 nan 0.000 0.452 56 V N -1.581 118.422 119.914 0.148 0.000 3.001 56 V HA 0.694 4.817 4.120 0.006 0.000 0.314 56 V C -1.231 174.914 176.094 0.086 0.000 1.099 56 V CA -1.153 61.245 62.300 0.163 0.000 0.989 56 V CB 1.725 33.629 31.823 0.134 0.000 1.040 56 V HN 0.610 nan 8.190 nan 0.000 0.434 57 L N 4.099 125.357 121.223 0.058 0.000 2.292 57 L HA 0.544 4.888 4.340 0.006 0.000 0.284 57 L C 0.287 177.270 176.870 0.189 0.000 1.065 57 L CA 0.401 55.322 54.840 0.135 0.000 0.806 57 L CB 1.052 43.246 42.059 0.226 0.000 1.175 57 L HN 1.113 nan 8.230 nan 0.000 0.431 58 N N 1.069 119.883 118.700 0.191 0.000 2.431 58 N HA 0.186 4.929 4.740 0.006 0.000 0.289 58 N C 0.735 176.413 175.510 0.279 0.000 1.277 58 N CA -0.134 53.042 53.050 0.211 0.000 0.972 58 N CB 0.180 38.737 38.487 0.117 0.000 1.143 58 N HN 0.417 nan 8.380 nan 0.000 0.578 59 S N -1.411 114.397 115.700 0.180 0.000 2.383 59 S HA -0.100 4.374 4.470 0.006 0.000 0.227 59 S C 0.878 175.467 174.600 -0.018 0.000 1.026 59 S CA 0.906 59.126 58.200 0.032 0.000 0.981 59 S CB -0.643 62.559 63.200 0.002 0.000 0.818 59 S HN 0.532 nan 8.310 nan 0.000 0.472 60 D N 1.032 121.445 120.400 0.021 0.000 2.144 60 D HA -0.072 4.571 4.640 0.006 0.000 0.200 60 D C 1.850 178.162 176.300 0.020 0.000 0.978 60 D CA 0.923 54.930 54.000 0.011 0.000 0.833 60 D CB -0.316 40.495 40.800 0.018 0.000 0.961 60 D HN 0.559 nan 8.370 nan 0.000 0.470 61 E N 0.214 120.443 120.200 0.048 0.000 2.153 61 E HA -0.152 4.201 4.350 0.006 0.000 0.194 61 E C 2.025 178.658 176.600 0.054 0.000 0.988 61 E CA 0.283 56.718 56.400 0.059 0.000 0.811 61 E CB 0.018 29.772 29.700 0.089 0.000 0.746 61 E HN 0.111 nan 8.360 nan 0.000 0.466 62 L N 0.941 122.180 121.223 0.026 0.000 2.072 62 L HA -0.167 4.176 4.340 0.006 0.000 0.205 62 L C 2.354 179.203 176.870 -0.035 0.000 1.079 62 L CA 1.777 56.587 54.840 -0.050 0.000 0.752 62 L CB -0.509 41.339 42.059 -0.351 0.000 0.906 62 L HN -0.015 nan 8.230 nan 0.000 0.436 63 Q N 0.152 119.928 119.800 -0.040 0.000 2.045 63 Q HA -0.273 4.070 4.340 0.006 0.000 0.206 63 Q C 2.193 178.228 176.000 0.059 0.000 0.991 63 Q CA 2.422 58.235 55.803 0.017 0.000 0.851 63 Q CB -0.487 28.248 28.738 -0.004 0.000 0.911 63 Q HN 0.630 nan 8.270 nan 0.000 0.418 64 E N -0.291 119.927 120.200 0.031 0.000 2.048 64 E HA -0.236 4.117 4.350 0.006 0.000 0.202 64 E C 2.027 178.643 176.600 0.026 0.000 1.021 64 E CA 1.862 58.275 56.400 0.022 0.000 0.825 64 E CB -0.321 29.391 29.700 0.020 0.000 0.756 64 E HN 0.472 nan 8.360 nan 0.000 0.454 65 L N -0.234 121.017 121.223 0.045 0.000 2.079 65 L HA -0.217 4.127 4.340 0.006 0.000 0.210 65 L C 2.587 179.504 176.870 0.078 0.000 1.081 65 L CA 1.199 56.071 54.840 0.053 0.000 0.752 65 L CB -0.561 41.538 42.059 0.067 0.000 0.896 65 L HN 0.250 nan 8.230 nan 0.000 0.433 66 Y N 0.914 121.199 120.300 -0.026 0.000 2.220 66 Y HA -0.231 4.322 4.550 0.005 0.000 0.291 66 Y C 2.365 178.260 175.900 -0.009 0.000 1.129 66 Y CA 1.271 59.359 58.100 -0.020 0.000 1.161 66 Y CB -0.307 38.123 38.460 -0.051 0.000 0.997 66 Y HN 0.178 nan 8.280 nan 0.000 0.522 67 D N -0.180 120.138 120.400 -0.137 0.000 2.106 67 D HA -0.217 4.426 4.640 0.006 0.000 0.191 67 D C 2.367 178.546 176.300 -0.201 0.000 0.997 67 D CA 1.849 55.733 54.000 -0.193 0.000 0.834 67 D CB -0.862 39.893 40.800 -0.074 0.000 0.956 67 D HN 0.530 nan 8.370 nan 0.000 0.448 68 G N 1.054 109.784 108.800 -0.116 0.000 2.547 68 G HA2 -0.265 3.698 3.960 0.006 0.000 0.221 68 G HA3 -0.265 3.698 3.960 0.006 0.000 0.221 68 G C 1.837 176.660 174.900 -0.128 0.000 1.140 68 G CA 0.741 45.783 45.100 -0.096 0.000 0.760 68 G HN 0.289 nan 8.290 nan 0.000 0.583 69 L N -0.573 120.557 121.223 -0.154 0.000 2.179 69 L HA 0.079 4.422 4.340 0.006 0.000 0.208 69 L C 2.848 179.589 176.870 -0.215 0.000 1.096 69 L CA 0.776 55.535 54.840 -0.135 0.000 0.779 69 L CB -0.320 41.730 42.059 -0.015 0.000 0.922 69 L HN 0.154 nan 8.230 nan 0.000 0.443 70 K N 0.795 120.986 120.400 -0.349 0.000 1.985 70 K HA -0.162 4.161 4.320 0.006 0.000 0.210 70 K C 2.148 178.614 176.600 -0.224 0.000 1.047 70 K CA 1.411 57.534 56.287 -0.273 0.000 0.932 70 K CB -0.265 32.045 32.500 -0.318 0.000 0.716 70 K HN 0.191 nan 8.250 nan 0.000 0.439 71 L N 0.720 121.800 121.223 -0.238 0.000 2.085 71 L HA -0.285 4.058 4.340 0.006 0.000 0.218 71 L C 1.604 178.171 176.870 -0.504 0.000 1.080 71 L CA 1.709 56.380 54.840 -0.282 0.000 0.776 71 L CB -0.748 41.198 42.059 -0.188 0.000 0.891 71 L HN 0.265 nan 8.230 nan 0.000 0.437 72 N N -1.582 116.895 118.700 -0.372 0.000 2.461 72 N HA -0.015 4.728 4.740 0.006 0.000 0.188 72 N C -0.302 174.996 175.510 -0.353 0.000 1.134 72 N CA 0.064 52.899 53.050 -0.358 0.000 0.878 72 N CB -0.238 38.145 38.487 -0.173 0.000 0.972 72 N HN 0.372 nan 8.380 nan 0.000 0.456 73 H N -2.260 116.766 119.070 -0.074 0.000 2.604 73 H HA -0.114 4.445 4.556 0.006 0.000 0.321 73 H C -0.019 175.260 175.328 -0.082 0.000 1.132 73 H CA 0.343 56.347 56.048 -0.072 0.000 1.129 73 H CB -1.807 27.921 29.762 -0.057 0.000 1.526 73 H HN 0.113 nan 8.280 nan 0.000 0.415 74 V N -1.905 117.987 119.914 -0.037 0.000 3.252 74 V HA 0.083 4.206 4.120 0.006 0.000 0.320 74 V C 1.022 177.015 176.094 -0.168 0.000 1.459 74 V CA 0.099 62.348 62.300 -0.086 0.000 1.095 74 V CB 0.429 32.205 31.823 -0.077 0.000 0.997 74 V HN 0.538 nan 8.190 nan 0.000 0.469 75 N N 2.143 120.789 118.700 -0.089 0.000 3.091 75 N HA 0.141 4.884 4.740 0.006 0.000 0.301 75 N C 0.171 175.655 175.510 -0.043 0.000 1.325 75 N CA -0.242 52.806 53.050 -0.004 0.000 1.143 75 N CB -0.149 38.391 38.487 0.088 0.000 1.450 75 N HN 0.856 nan 8.380 nan 0.000 0.542 76 Q N 0.113 119.720 119.800 -0.321 0.000 2.327 76 Q HA 0.361 4.705 4.340 0.006 0.000 0.270 76 Q C -1.525 174.263 176.000 -0.353 0.000 1.022 76 Q CA -0.831 54.865 55.803 -0.179 0.000 0.773 76 Q CB 0.888 29.547 28.738 -0.131 0.000 1.251 76 Q HN 0.295 nan 8.270 nan 0.000 0.457 77 Y N 1.142 121.456 120.300 0.023 0.000 2.536 77 Y HA 0.280 4.833 4.550 0.005 0.000 0.347 77 Y C 0.330 176.213 175.900 -0.028 0.000 1.000 77 Y CA -0.739 57.369 58.100 0.013 0.000 1.051 77 Y CB 1.923 40.406 38.460 0.038 0.000 1.259 77 Y HN 0.622 nan 8.280 nan 0.000 0.468 78 D N 0.371 120.825 120.400 0.089 0.000 2.188 78 D HA -0.044 4.599 4.640 0.006 0.000 0.239 78 D C -0.321 175.886 176.300 -0.156 0.000 1.059 78 D CA 1.190 55.108 54.000 -0.138 0.000 0.931 78 D CB -0.331 40.294 40.800 -0.291 0.000 1.011 78 D HN 0.396 nan 8.370 nan 0.000 0.424 79 Y N -0.245 120.150 120.300 0.158 0.000 2.354 79 Y HA 0.462 5.016 4.550 0.006 0.000 0.322 79 Y C 0.259 176.220 175.900 0.102 0.000 1.253 79 Y CA -0.816 57.360 58.100 0.126 0.000 1.272 79 Y CB 1.192 39.706 38.460 0.091 0.000 1.255 79 Y HN -0.271 nan 8.280 nan 0.000 0.500 80 V N 3.382 123.458 119.914 0.269 0.000 2.577 80 V HA 0.325 4.448 4.120 0.006 0.000 0.303 80 V C -1.211 175.029 176.094 0.243 0.000 1.042 80 V CA -0.708 61.680 62.300 0.147 0.000 0.872 80 V CB 1.890 33.720 31.823 0.013 0.000 0.998 80 V HN 0.500 nan 8.190 nan 0.000 0.423 81 L N 5.487 126.796 121.223 0.144 0.000 2.322 81 L HA 0.945 5.289 4.340 0.006 0.000 0.281 81 L C 0.084 177.061 176.870 0.178 0.000 1.014 81 L CA 0.445 55.379 54.840 0.157 0.000 0.815 81 L CB 2.048 44.145 42.059 0.063 0.000 1.247 81 L HN 0.928 nan 8.230 nan 0.000 0.421 82 T N 0.884 115.583 114.554 0.243 0.000 2.883 82 T HA 0.924 5.277 4.350 0.006 0.000 0.301 82 T C -0.308 174.511 174.700 0.198 0.000 1.158 82 T CA -0.100 62.142 62.100 0.236 0.000 1.007 82 T CB 1.696 70.762 68.868 0.331 0.000 1.186 82 T HN 0.781 nan 8.240 nan 0.000 0.499 83 G N 0.109 109.027 108.800 0.196 0.000 3.354 83 G HA2 0.436 4.400 3.960 0.006 0.000 0.174 83 G HA3 0.436 4.400 3.960 0.006 0.000 0.174 83 G C -1.196 173.860 174.900 0.259 0.000 1.140 83 G CA -0.751 44.470 45.100 0.201 0.000 0.897 83 G HN 0.804 nan 8.290 nan 0.000 0.685 84 Y N 2.466 122.820 120.300 0.089 0.000 2.721 84 Y HA 0.431 4.984 4.550 0.006 0.000 0.329 84 Y C -0.114 175.803 175.900 0.030 0.000 1.211 84 Y CA 0.285 58.426 58.100 0.070 0.000 1.512 84 Y CB 0.015 38.476 38.460 0.002 0.000 1.249 84 Y HN 0.325 nan 8.280 nan 0.000 0.549 85 T N 7.284 121.584 114.554 -0.423 0.000 2.894 85 T HA 0.441 4.794 4.350 0.006 0.000 0.309 85 T C 0.478 174.850 174.700 -0.545 0.000 1.208 85 T CA -0.955 60.832 62.100 -0.523 0.000 1.016 85 T CB 2.035 70.787 68.868 -0.194 0.000 1.192 85 T HN 0.646 nan 8.240 nan 0.000 0.491 86 R N -0.032 120.179 120.500 -0.481 0.000 2.344 86 R HA 0.172 4.515 4.340 0.006 0.000 0.209 86 R C -0.267 175.949 176.300 -0.140 0.000 0.886 86 R CA -0.175 55.757 56.100 -0.280 0.000 1.040 86 R CB 0.442 30.577 30.300 -0.276 0.000 1.114 86 R HN 0.494 nan 8.270 nan 0.000 0.547 87 D N 1.602 121.918 120.400 -0.140 0.000 2.317 87 D HA 0.048 4.691 4.640 0.006 0.000 0.234 87 D C 0.760 177.056 176.300 -0.006 0.000 1.112 87 D CA -0.004 53.970 54.000 -0.044 0.000 0.840 87 D CB 1.395 42.188 40.800 -0.012 0.000 1.078 87 D HN -0.163 nan 8.370 nan 0.000 0.486 88 K N 2.380 122.771 120.400 -0.015 0.000 2.034 88 K HA -0.214 4.110 4.320 0.006 0.000 0.214 88 K C 1.565 178.156 176.600 -0.016 0.000 1.051 88 K CA 1.497 57.766 56.287 -0.030 0.000 0.931 88 K CB -0.042 32.448 32.500 -0.017 0.000 0.715 88 K HN 0.341 nan 8.250 nan 0.000 0.446 89 S N -0.428 115.282 115.700 0.017 0.000 2.383 89 S HA -0.115 4.358 4.470 0.006 0.000 0.227 89 S C 1.668 176.294 174.600 0.043 0.000 1.026 89 S CA 0.811 59.022 58.200 0.019 0.000 0.981 89 S CB -0.378 62.838 63.200 0.027 0.000 0.818 89 S HN 0.455 nan 8.310 nan 0.000 0.472 90 F N 1.194 121.099 119.950 -0.074 0.000 2.234 90 F HA 0.033 4.563 4.527 0.005 0.000 0.299 90 F C 1.733 177.473 175.800 -0.101 0.000 1.087 90 F CA 0.940 58.894 58.000 -0.076 0.000 1.340 90 F CB -0.123 38.834 39.000 -0.073 0.000 1.031 90 F HN 0.263 nan 8.300 nan 0.000 0.500 91 L N 0.047 121.335 121.223 0.109 0.000 2.156 91 L HA 0.082 4.425 4.340 0.006 0.000 0.208 91 L C 2.384 179.190 176.870 -0.106 0.000 1.095 91 L CA 1.618 56.443 54.840 -0.025 0.000 0.770 91 L CB -1.085 40.873 42.059 -0.169 0.000 0.914 91 L HN 0.119 nan 8.230 nan 0.000 0.439 92 A N -0.609 122.152 122.820 -0.098 0.000 1.845 92 A HA -0.281 4.043 4.320 0.006 0.000 0.215 92 A C 2.324 179.824 177.584 -0.139 0.000 1.195 92 A CA 2.208 54.184 52.037 -0.103 0.000 0.616 92 A CB -0.771 18.184 19.000 -0.075 0.000 0.832 92 A HN 0.482 nan 8.150 nan 0.000 0.443 93 M N 0.010 119.506 119.600 -0.173 0.000 2.089 93 M HA -0.148 4.335 4.480 0.006 0.000 0.257 93 M C 1.854 177.977 176.300 -0.295 0.000 1.071 93 M CA 2.073 57.233 55.300 -0.233 0.000 1.096 93 M CB -0.697 31.723 32.600 -0.300 0.000 1.330 93 M HN 0.110 nan 8.290 nan 0.000 0.403 94 V N -0.814 118.905 119.914 -0.325 0.000 2.469 94 V HA -0.258 3.865 4.120 0.006 0.000 0.251 94 V C 2.323 178.241 176.094 -0.294 0.000 1.064 94 V CA 1.649 63.757 62.300 -0.321 0.000 1.066 94 V CB -0.778 30.920 31.823 -0.208 0.000 0.667 94 V HN 0.450 nan 8.190 nan 0.000 0.461 95 V N -0.073 119.712 119.914 -0.215 0.000 2.270 95 V HA -0.213 3.910 4.120 0.006 0.000 0.245 95 V C 2.290 178.267 176.094 -0.194 0.000 1.043 95 V CA 2.081 64.272 62.300 -0.182 0.000 1.014 95 V CB -0.661 31.105 31.823 -0.096 0.000 0.645 95 V HN 0.550 nan 8.190 nan 0.000 0.447 96 D N 0.222 120.516 120.400 -0.177 0.000 2.127 96 D HA -0.211 4.432 4.640 0.006 0.000 0.190 96 D C 1.991 178.154 176.300 -0.229 0.000 1.000 96 D CA 1.644 55.548 54.000 -0.160 0.000 0.839 96 D CB -0.386 40.331 40.800 -0.139 0.000 0.955 96 D HN 0.352 nan 8.370 nan 0.000 0.446 97 I N 0.723 121.074 120.570 -0.365 0.000 2.194 97 I HA -0.253 3.920 4.170 0.006 0.000 0.246 97 I C 2.444 178.321 176.117 -0.400 0.000 1.093 97 I CA 0.826 61.782 61.300 -0.572 0.000 1.355 97 I CB -0.272 37.231 38.000 -0.827 0.000 1.046 97 I HN -0.093 nan 8.210 nan 0.000 0.413 98 V N -0.102 119.596 119.914 -0.360 0.000 2.626 98 V HA -0.247 3.876 4.120 0.006 0.000 0.252 98 V C 2.285 178.277 176.094 -0.169 0.000 1.067 98 V CA 1.391 63.499 62.300 -0.320 0.000 1.081 98 V CB -0.973 30.520 31.823 -0.550 0.000 0.686 98 V HN 0.476 nan 8.190 nan 0.000 0.468 99 Q N 0.473 120.190 119.800 -0.137 0.000 1.917 99 Q HA -0.241 4.103 4.340 0.006 0.000 0.205 99 Q C 2.308 178.292 176.000 -0.027 0.000 0.988 99 Q CA 1.943 57.709 55.803 -0.061 0.000 0.851 99 Q CB -0.378 28.328 28.738 -0.053 0.000 0.916 99 Q HN 0.685 nan 8.270 nan 0.000 0.424 100 E N 0.824 121.013 120.200 -0.018 0.000 2.108 100 E HA -0.233 4.121 4.350 0.006 0.000 0.203 100 E C 2.069 178.705 176.600 0.060 0.000 1.022 100 E CA 1.324 57.747 56.400 0.038 0.000 0.823 100 E CB -0.414 29.343 29.700 0.096 0.000 0.744 100 E HN 0.288 nan 8.360 nan 0.000 0.456 101 L N 0.757 122.012 121.223 0.054 0.000 2.450 101 L HA -0.159 4.185 4.340 0.006 0.000 0.224 101 L C 2.209 179.121 176.870 0.069 0.000 1.149 101 L CA 0.892 55.791 54.840 0.098 0.000 0.816 101 L CB -0.283 41.845 42.059 0.115 0.000 0.932 101 L HN 0.014 nan 8.230 nan 0.000 0.449 102 K N -0.325 120.099 120.400 0.040 0.000 2.305 102 K HA -0.044 4.280 4.320 0.006 0.000 0.199 102 K C 1.902 178.523 176.600 0.034 0.000 1.047 102 K CA 0.624 56.934 56.287 0.039 0.000 0.976 102 K CB 0.169 32.690 32.500 0.035 0.000 0.765 102 K HN 0.429 nan 8.250 nan 0.000 0.474 103 Q N 0.144 119.965 119.800 0.034 0.000 2.212 103 Q HA -0.048 4.295 4.340 0.006 0.000 0.199 103 Q C 2.106 178.121 176.000 0.025 0.000 0.950 103 Q CA 0.674 56.493 55.803 0.027 0.000 0.863 103 Q CB 0.232 28.986 28.738 0.026 0.000 0.944 103 Q HN 0.106 nan 8.270 nan 0.000 0.465 104 Q N 0.748 120.570 119.800 0.037 0.000 2.046 104 Q HA -0.063 4.280 4.340 0.006 0.000 0.200 104 Q C 0.100 176.110 176.000 0.017 0.000 0.975 104 Q CA 1.111 56.931 55.803 0.029 0.000 0.836 104 Q CB 0.128 28.894 28.738 0.048 0.000 0.896 104 Q HN 0.120 nan 8.270 nan 0.000 0.428 105 N N -0.537 118.179 118.700 0.026 0.000 2.576 105 N HA 0.223 4.966 4.740 0.006 0.000 0.269 105 N C -2.360 173.160 175.510 0.017 0.000 1.058 105 N CA -1.845 51.212 53.050 0.012 0.000 0.860 105 N CB 1.716 40.205 38.487 0.002 0.000 1.249 105 N HN -0.235 nan 8.380 nan 0.000 0.525 106 P HA -0.151 nan 4.420 nan 0.000 0.218 106 P C -0.032 177.283 177.300 0.026 0.000 1.154 106 P CA 1.449 64.562 63.100 0.021 0.000 0.872 106 P CB 0.211 31.922 31.700 0.018 0.000 0.790 107 R N -0.611 119.897 120.500 0.013 0.000 3.298 107 R HA 0.134 4.477 4.340 0.006 0.000 0.249 107 R C 0.029 176.323 176.300 -0.009 0.000 1.563 107 R CA -0.344 55.764 56.100 0.013 0.000 1.378 107 R CB -0.989 29.311 30.300 -0.002 0.000 1.250 107 R HN 0.138 nan 8.270 nan 0.000 0.580 108 L N 0.691 121.927 121.223 0.022 0.000 2.268 108 L HA 0.202 4.545 4.340 0.006 0.000 0.289 108 L C -0.504 176.431 176.870 0.107 0.000 1.064 108 L CA -0.360 54.502 54.840 0.036 0.000 0.824 108 L CB 1.074 43.166 42.059 0.055 0.000 1.202 108 L HN -0.138 nan 8.230 nan 0.000 0.433 109 V N 6.278 126.290 119.914 0.163 0.000 2.408 109 V HA 0.119 4.243 4.120 0.006 0.000 0.267 109 V C -0.126 176.165 176.094 0.329 0.000 1.047 109 V CA -0.433 62.032 62.300 0.277 0.000 0.937 109 V CB 0.295 32.386 31.823 0.446 0.000 0.999 109 V HN 0.696 nan 8.190 nan 0.000 0.472 110 Y N 5.052 125.421 120.300 0.115 0.000 2.452 110 Y HA 0.487 5.040 4.550 0.005 0.000 0.348 110 Y C -0.123 175.826 175.900 0.081 0.000 0.985 110 Y CA -0.823 57.328 58.100 0.084 0.000 1.214 110 Y CB 1.151 39.644 38.460 0.055 0.000 1.136 110 Y HN 0.435 nan 8.280 nan 0.000 0.523 111 V N 7.544 127.554 119.914 0.159 0.000 2.364 111 V HA 0.123 4.246 4.120 0.006 0.000 0.272 111 V C -0.317 175.625 176.094 -0.253 0.000 1.036 111 V CA -0.548 61.707 62.300 -0.074 0.000 0.880 111 V CB 0.822 32.634 31.823 -0.019 0.000 0.991 111 V HN 0.912 nan 8.190 nan 0.000 0.460 112 C N 5.394 124.435 119.300 -0.432 0.000 2.346 112 C HA 0.537 5.000 4.460 0.006 0.000 0.326 112 C C -0.448 174.450 174.990 -0.154 0.000 1.224 112 C CA -0.779 58.005 59.018 -0.390 0.000 1.408 112 C CB 0.508 27.794 27.740 -0.757 0.000 2.089 112 C HN 0.910 nan 8.230 nan 0.000 0.456 113 D N 7.446 127.824 120.400 -0.037 0.000 2.347 113 D HA 0.346 4.990 4.640 0.006 0.000 0.235 113 D C -2.097 174.174 176.300 -0.049 0.000 1.149 113 D CA -1.857 52.130 54.000 -0.022 0.000 0.850 113 D CB 1.581 42.407 40.800 0.043 0.000 1.061 113 D HN 0.493 nan 8.370 nan 0.000 0.487 114 P HA 0.075 nan 4.420 nan 0.000 0.231 114 P C -0.311 176.734 177.300 -0.426 0.000 1.811 114 P CA -0.449 62.323 63.100 -0.548 0.000 1.051 114 P CB 0.090 31.377 31.700 -0.688 0.000 1.951 115 V N 4.147 123.994 119.914 -0.111 0.000 2.409 115 V HA 0.040 4.163 4.120 0.006 0.000 0.270 115 V C 1.668 177.819 176.094 0.095 0.000 1.019 115 V CA 0.965 63.300 62.300 0.058 0.000 1.066 115 V CB -0.231 31.755 31.823 0.270 0.000 1.021 115 V HN 0.436 nan 8.190 nan 0.000 0.476 116 M N 2.817 122.376 119.600 -0.068 0.000 2.532 116 M HA 0.416 4.899 4.480 0.006 0.000 0.244 116 M C 0.974 177.154 176.300 -0.200 0.000 1.390 116 M CA 0.835 56.099 55.300 -0.060 0.000 1.132 116 M CB 1.299 33.785 32.600 -0.189 0.000 1.466 116 M HN 0.789 nan 8.290 nan 0.000 0.550 117 G N -0.606 107.919 108.800 -0.459 0.000 2.364 117 G HA2 0.303 4.266 3.960 0.006 0.000 0.286 117 G HA3 0.303 4.266 3.960 0.006 0.000 0.286 117 G C -2.278 172.275 174.900 -0.578 0.000 1.241 117 G CA -0.416 44.150 45.100 -0.891 0.000 0.887 117 G HN 0.075 nan 8.290 nan 0.000 0.484 118 D N -0.469 119.686 120.400 -0.408 0.000 2.579 118 D HA 0.518 5.161 4.640 0.006 0.000 0.257 118 D C -0.852 175.122 176.300 -0.543 0.000 1.176 118 D CA -0.292 53.537 54.000 -0.285 0.000 0.914 118 D CB 2.246 42.944 40.800 -0.170 0.000 1.431 118 D HN 0.562 nan 8.370 nan 0.000 0.454 119 Q N 1.081 120.668 119.800 -0.354 0.000 2.377 119 Q HA 0.547 4.890 4.340 0.006 0.000 0.271 119 Q C -0.518 175.357 176.000 -0.209 0.000 1.077 119 Q CA -0.569 55.015 55.803 -0.365 0.000 0.820 119 Q CB 2.744 31.344 28.738 -0.229 0.000 1.347 119 Q HN 0.502 nan 8.270 nan 0.000 0.444 120 R N 0.659 121.046 120.500 -0.190 0.000 2.444 120 R HA 0.292 4.635 4.340 0.006 0.000 0.201 120 R C -0.034 176.202 176.300 -0.106 0.000 0.861 120 R CA 0.003 56.028 56.100 -0.124 0.000 1.034 120 R CB 0.798 31.033 30.300 -0.109 0.000 1.347 120 R HN 0.663 nan 8.270 nan 0.000 0.659 121 N N 0.014 118.642 118.700 -0.121 0.000 3.409 121 N HA 0.070 4.813 4.740 0.006 0.000 0.169 121 N C -1.511 173.950 175.510 -0.082 0.000 1.443 121 N CA 0.588 53.585 53.050 -0.089 0.000 0.933 121 N CB 1.440 39.891 38.487 -0.060 0.000 1.669 121 N HN 0.402 nan 8.380 nan 0.000 0.640 122 G N 2.092 110.834 108.800 -0.096 0.000 3.285 122 G HA2 -0.141 3.822 3.960 0.006 0.000 0.685 122 G HA3 -0.141 3.822 3.960 0.006 0.000 0.685 122 G C -0.077 174.777 174.900 -0.077 0.000 0.938 122 G CA 0.595 45.652 45.100 -0.072 0.000 0.778 122 G HN 0.689 nan 8.290 nan 0.000 0.515 123 E N 1.075 121.241 120.200 -0.057 0.000 2.267 123 E HA 0.703 5.056 4.350 0.006 0.000 0.110 123 E C 1.151 177.772 176.600 0.035 0.000 1.938 123 E CA -0.042 56.327 56.400 -0.053 0.000 1.137 123 E CB -0.384 29.218 29.700 -0.162 0.000 1.617 123 E HN 1.580 nan 8.360 nan 0.000 0.744 124 G N 0.147 108.973 108.800 0.043 0.000 3.361 124 G HA2 0.552 4.516 3.960 0.006 0.000 0.200 124 G HA3 0.552 4.516 3.960 0.006 0.000 0.200 124 G C -0.077 174.951 174.900 0.213 0.000 1.355 124 G CA 0.225 45.404 45.100 0.131 0.000 0.798 124 G HN 0.654 nan 8.290 nan 0.000 0.803 125 A N 0.072 122.970 122.820 0.130 0.000 2.271 125 A HA 0.797 5.121 4.320 0.006 0.000 0.288 125 A C 0.150 177.865 177.584 0.218 0.000 1.094 125 A CA 0.141 52.269 52.037 0.152 0.000 0.828 125 A CB 0.791 19.836 19.000 0.075 0.000 1.091 125 A HN 0.420 nan 8.150 nan 0.000 0.493 126 M N -1.064 118.654 119.600 0.198 0.000 2.346 126 M HA 0.433 4.916 4.480 0.006 0.000 0.237 126 M C 0.287 176.671 176.300 0.139 0.000 1.096 126 M CA 0.174 55.582 55.300 0.179 0.000 1.713 126 M CB -0.389 32.332 32.600 0.202 0.000 1.330 126 M HN 0.555 nan 8.290 nan 0.000 0.869 127 Y N -0.124 120.249 120.300 0.123 0.000 2.507 127 Y HA 0.489 5.042 4.550 0.006 0.000 0.263 127 Y C 0.731 176.708 175.900 0.129 0.000 1.093 127 Y CA -0.612 57.538 58.100 0.083 0.000 1.285 127 Y CB 0.528 39.019 38.460 0.051 0.000 1.115 127 Y HN 0.301 nan 8.280 nan 0.000 0.533 128 V N -2.057 118.038 119.914 0.301 0.000 2.975 128 V HA 0.544 4.667 4.120 0.006 0.000 0.318 128 V C -2.583 173.591 176.094 0.134 0.000 1.077 128 V CA -3.142 59.288 62.300 0.216 0.000 1.000 128 V CB 0.973 32.925 31.823 0.216 0.000 1.066 128 V HN -0.238 nan 8.190 nan 0.000 0.452 129 P HA 0.134 nan 4.420 nan 0.000 0.270 129 P C 0.058 177.399 177.300 0.069 0.000 1.227 129 P CA 0.079 63.220 63.100 0.070 0.000 0.788 129 P CB 0.372 32.100 31.700 0.047 0.000 0.926 130 D N 0.200 120.634 120.400 0.056 0.000 2.317 130 D HA -0.143 4.501 4.640 0.006 0.000 0.211 130 D C 0.728 177.051 176.300 0.038 0.000 0.966 130 D CA 0.658 54.686 54.000 0.046 0.000 0.876 130 D CB -0.656 40.168 40.800 0.040 0.000 0.927 130 D HN 0.492 nan 8.370 nan 0.000 0.519 131 D N 0.695 121.116 120.400 0.035 0.000 2.352 131 D HA -0.080 4.564 4.640 0.006 0.000 0.232 131 D C 1.628 177.939 176.300 0.019 0.000 1.055 131 D CA -0.049 53.965 54.000 0.024 0.000 0.891 131 D CB -0.056 40.755 40.800 0.018 0.000 0.897 131 D HN 0.281 nan 8.370 nan 0.000 0.529 132 L N -0.300 120.945 121.223 0.037 0.000 2.515 132 L HA 0.027 4.371 4.340 0.006 0.000 0.223 132 L C 2.146 179.071 176.870 0.091 0.000 1.079 132 L CA -0.152 54.703 54.840 0.026 0.000 0.857 132 L CB -0.007 42.090 42.059 0.063 0.000 1.050 132 L HN 0.014 nan 8.230 nan 0.000 0.476 133 L N 1.614 122.898 121.223 0.101 0.000 1.997 133 L HA -0.147 4.196 4.340 0.006 0.000 0.216 133 L C -0.569 176.351 176.870 0.083 0.000 1.074 133 L CA 2.489 57.387 54.840 0.097 0.000 0.763 133 L CB -1.597 40.478 42.059 0.027 0.000 0.890 133 L HN 0.063 nan 8.230 nan 0.000 0.434 134 P HA -0.134 nan 4.420 nan 0.000 0.215 134 P C 2.078 179.394 177.300 0.028 0.000 1.157 134 P CA 1.851 64.968 63.100 0.028 0.000 0.868 134 P CB -0.095 31.613 31.700 0.013 0.000 0.788 135 V N -1.747 118.166 119.914 -0.002 0.000 2.332 135 V HA -0.287 3.836 4.120 0.006 0.000 0.248 135 V C 2.220 178.296 176.094 -0.030 0.000 1.055 135 V CA 1.852 64.122 62.300 -0.049 0.000 1.038 135 V CB -1.613 30.135 31.823 -0.126 0.000 0.651 135 V HN 0.097 nan 8.190 nan 0.000 0.450 136 Y N -0.218 120.085 120.300 0.005 0.000 2.242 136 Y HA -0.169 4.384 4.550 0.006 0.000 0.291 136 Y C 2.873 178.770 175.900 -0.005 0.000 1.137 136 Y CA 1.830 59.933 58.100 0.004 0.000 1.181 136 Y CB -0.095 38.356 38.460 -0.014 0.000 0.989 136 Y HN 0.040 nan 8.280 nan 0.000 0.527 137 R N 0.388 120.979 120.500 0.151 0.000 2.055 137 R HA -0.154 4.189 4.340 0.006 0.000 0.228 137 R C 1.944 178.276 176.300 0.054 0.000 1.143 137 R CA 1.890 58.035 56.100 0.074 0.000 0.945 137 R CB -0.142 30.182 30.300 0.040 0.000 0.841 137 R HN 0.307 nan 8.270 nan 0.000 0.429 138 E N -0.228 119.996 120.200 0.041 0.000 2.072 138 E HA -0.119 4.234 4.350 0.006 0.000 0.190 138 E C 1.929 178.547 176.600 0.030 0.000 0.982 138 E CA 1.357 57.774 56.400 0.028 0.000 0.803 138 E CB 0.289 29.999 29.700 0.017 0.000 0.755 138 E HN 0.252 nan 8.360 nan 0.000 0.453 139 K N -0.427 119.990 120.400 0.028 0.000 2.225 139 K HA 0.093 4.416 4.320 0.006 0.000 0.204 139 K C 2.123 178.755 176.600 0.055 0.000 1.047 139 K CA 0.426 56.728 56.287 0.024 0.000 0.970 139 K CB 0.102 32.598 32.500 -0.007 0.000 0.939 139 K HN -0.094 nan 8.250 nan 0.000 0.472 140 V N 1.887 121.845 119.914 0.073 0.000 2.216 140 V HA -0.237 3.887 4.120 0.006 0.000 0.243 140 V C 2.341 178.548 176.094 0.188 0.000 1.044 140 V CA 1.728 64.123 62.300 0.159 0.000 0.995 140 V CB -0.502 31.445 31.823 0.206 0.000 0.633 140 V HN 0.042 nan 8.190 nan 0.000 0.446 141 V N 0.429 120.438 119.914 0.159 0.000 2.453 141 V HA -0.185 3.938 4.120 0.006 0.000 0.252 141 V C -0.065 176.072 176.094 0.072 0.000 1.068 141 V CA 2.329 64.680 62.300 0.085 0.000 1.070 141 V CB -2.041 29.810 31.823 0.046 0.000 0.664 141 V HN 0.511 nan 8.190 nan 0.000 0.461 142 P HA -0.081 nan 4.420 nan 0.000 0.225 142 P C 1.544 178.896 177.300 0.086 0.000 1.148 142 P CA 1.408 64.548 63.100 0.067 0.000 0.779 142 P CB -0.048 31.685 31.700 0.055 0.000 0.780 143 V N -5.661 114.330 119.914 0.129 0.000 3.643 143 V HA 0.492 4.616 4.120 0.006 0.000 0.280 143 V C 0.846 177.097 176.094 0.262 0.000 1.351 143 V CA -0.008 62.393 62.300 0.169 0.000 1.073 143 V CB -0.834 31.084 31.823 0.157 0.000 0.863 143 V HN -0.092 nan 8.190 nan 0.000 0.436 144 A N 0.934 123.871 122.820 0.194 0.000 2.332 144 A HA 0.508 4.831 4.320 0.006 0.000 0.258 144 A C 0.562 178.167 177.584 0.035 0.000 1.087 144 A CA 0.323 52.373 52.037 0.021 0.000 0.802 144 A CB 0.265 19.056 19.000 -0.347 0.000 1.042 144 A HN 0.459 nan 8.150 nan 0.000 0.489 145 D N -0.364 120.054 120.400 0.029 0.000 2.469 145 D HA 0.271 4.914 4.640 0.006 0.000 0.213 145 D C -0.488 175.830 176.300 0.030 0.000 1.135 145 D CA 0.740 54.778 54.000 0.063 0.000 0.834 145 D CB 0.591 41.465 40.800 0.123 0.000 1.009 145 D HN 0.435 nan 8.370 nan 0.000 0.507 146 I N 1.977 122.525 120.570 -0.036 0.000 2.667 146 I HA 0.253 4.427 4.170 0.006 0.000 0.288 146 I C -1.034 175.019 176.117 -0.107 0.000 1.267 146 I CA -0.797 60.476 61.300 -0.044 0.000 1.055 146 I CB 2.350 40.335 38.000 -0.026 0.000 1.294 146 I HN -0.196 nan 8.210 nan 0.000 0.429 147 I N 2.272 122.787 120.570 -0.093 0.000 2.785 147 I HA 0.757 4.930 4.170 0.006 0.000 0.302 147 I C -0.116 175.967 176.117 -0.057 0.000 1.069 147 I CA -0.520 60.714 61.300 -0.110 0.000 1.045 147 I CB 2.528 40.449 38.000 -0.132 0.000 1.236 147 I HN 0.572 nan 8.210 nan 0.000 0.429 148 T N 1.175 115.707 114.554 -0.037 0.000 3.504 148 T HA 0.479 4.832 4.350 0.006 0.000 0.286 148 T C -2.554 172.121 174.700 -0.041 0.000 1.530 148 T CA -1.361 60.752 62.100 0.021 0.000 1.652 148 T CB 0.132 69.105 68.868 0.174 0.000 0.895 148 T HN 0.530 nan 8.240 nan 0.000 0.674 149 P HA 0.293 nan 4.420 nan 0.000 0.276 149 P C -0.114 177.119 177.300 -0.112 0.000 1.252 149 P CA -0.485 62.542 63.100 -0.122 0.000 0.802 149 P CB 1.235 32.843 31.700 -0.153 0.000 1.035 150 N N -0.309 118.326 118.700 -0.108 0.000 2.294 150 N HA -0.039 4.704 4.740 0.006 0.000 0.248 150 N C 1.417 176.889 175.510 -0.062 0.000 1.300 150 N CA -0.291 52.715 53.050 -0.072 0.000 0.925 150 N CB 0.272 38.745 38.487 -0.024 0.000 1.188 150 N HN 0.537 nan 8.380 nan 0.000 0.512 151 Q N 0.071 119.856 119.800 -0.025 0.000 2.096 151 Q HA -0.133 4.211 4.340 0.006 0.000 0.197 151 Q C 1.707 177.719 176.000 0.020 0.000 0.964 151 Q CA 0.998 56.788 55.803 -0.023 0.000 0.838 151 Q CB -0.092 28.634 28.738 -0.019 0.000 0.906 151 Q HN 0.671 nan 8.270 nan 0.000 0.444 152 F N 2.142 122.015 119.950 -0.128 0.000 2.065 152 F HA -0.237 4.293 4.527 0.005 0.000 0.298 152 F C 1.656 177.375 175.800 -0.135 0.000 1.112 152 F CA 2.352 60.272 58.000 -0.134 0.000 1.212 152 F CB -0.420 38.487 39.000 -0.155 0.000 0.975 152 F HN 0.185 nan 8.300 nan 0.000 0.476 153 E N 0.259 120.275 120.200 -0.307 0.000 2.051 153 E HA -0.171 4.182 4.350 0.006 0.000 0.192 153 E C 2.377 178.799 176.600 -0.297 0.000 0.991 153 E CA 1.182 57.324 56.400 -0.430 0.000 0.799 153 E CB -0.582 28.927 29.700 -0.318 0.000 0.748 153 E HN 0.472 nan 8.360 nan 0.000 0.449 154 A N 1.428 124.133 122.820 -0.192 0.000 1.986 154 A HA -0.288 4.035 4.320 0.006 0.000 0.220 154 A C 1.902 179.402 177.584 -0.139 0.000 1.171 154 A CA 1.758 53.706 52.037 -0.148 0.000 0.640 154 A CB -0.446 18.489 19.000 -0.108 0.000 0.811 154 A HN 0.217 nan 8.150 nan 0.000 0.451 155 E N -0.457 119.654 120.200 -0.147 0.000 2.112 155 E HA -0.039 4.315 4.350 0.006 0.000 0.190 155 E C 1.876 178.381 176.600 -0.158 0.000 0.979 155 E CA 0.849 57.176 56.400 -0.121 0.000 0.814 155 E CB -0.223 29.434 29.700 -0.071 0.000 0.762 155 E HN 0.622 nan 8.360 nan 0.000 0.460 156 L N 0.788 121.845 121.223 -0.276 0.000 2.093 156 L HA -0.174 4.170 4.340 0.006 0.000 0.208 156 L C 2.321 179.092 176.870 -0.164 0.000 1.085 156 L CA 0.796 55.481 54.840 -0.259 0.000 0.755 156 L CB -0.272 41.541 42.059 -0.409 0.000 0.904 156 L HN 0.159 nan 8.230 nan 0.000 0.435 157 L N -0.619 120.505 121.223 -0.165 0.000 1.988 157 L HA -0.174 4.170 4.340 0.006 0.000 0.207 157 L C 2.682 179.510 176.870 -0.070 0.000 1.071 157 L CA 2.031 56.807 54.840 -0.106 0.000 0.744 157 L CB -0.993 40.995 42.059 -0.117 0.000 0.893 157 L HN 0.414 nan 8.230 nan 0.000 0.433 158 T N -3.104 111.407 114.554 -0.072 0.000 3.118 158 T HA 0.096 4.450 4.350 0.006 0.000 0.260 158 T C 1.481 176.158 174.700 -0.038 0.000 1.139 158 T CA 0.470 62.543 62.100 -0.045 0.000 1.085 158 T CB -0.025 68.818 68.868 -0.042 0.000 0.934 158 T HN 0.548 nan 8.240 nan 0.000 0.518 159 G N 1.673 110.442 108.800 -0.051 0.000 2.180 159 G HA2 -0.342 3.621 3.960 0.006 0.000 0.263 159 G HA3 -0.342 3.621 3.960 0.006 0.000 0.263 159 G C 0.067 174.953 174.900 -0.022 0.000 0.989 159 G CA 0.470 45.548 45.100 -0.036 0.000 0.692 159 G HN 0.904 nan 8.290 nan 0.000 0.526 160 R N -0.062 120.422 120.500 -0.028 0.000 2.437 160 R HA 0.558 4.901 4.340 0.006 0.000 0.310 160 R C -0.099 176.180 176.300 -0.036 0.000 0.955 160 R CA -0.884 55.208 56.100 -0.014 0.000 0.851 160 R CB 0.730 31.028 30.300 -0.004 0.000 1.161 160 R HN 0.106 nan 8.270 nan 0.000 0.446 161 K N 4.247 124.624 120.400 -0.038 0.000 2.339 161 K HA 0.195 4.519 4.320 0.006 0.000 0.286 161 K C -0.302 176.152 176.600 -0.244 0.000 1.050 161 K CA -0.061 56.138 56.287 -0.146 0.000 0.956 161 K CB 0.701 33.101 32.500 -0.166 0.000 0.990 161 K HN 0.511 nan 8.250 nan 0.000 0.475 162 I N 4.959 125.381 120.570 -0.247 0.000 2.379 162 I HA 0.009 4.182 4.170 0.006 0.000 0.290 162 I C 1.082 177.034 176.117 -0.276 0.000 1.063 162 I CA -0.103 61.089 61.300 -0.179 0.000 1.351 162 I CB 0.497 38.440 38.000 -0.096 0.000 1.410 162 I HN 0.748 nan 8.210 nan 0.000 0.505 163 H N 3.471 122.542 119.070 0.001 0.000 2.729 163 H HA 0.198 4.758 4.556 0.006 0.000 0.263 163 H C 0.639 175.966 175.328 -0.002 0.000 0.961 163 H CA 0.215 56.263 56.048 -0.001 0.000 1.217 163 H CB 0.851 30.613 29.762 -0.001 0.000 1.447 163 H HN 0.638 nan 8.280 nan 0.000 0.496 164 S N -1.038 114.726 115.700 0.106 0.000 2.851 164 S HA 0.206 4.680 4.470 0.006 0.000 0.313 164 S C 0.893 175.513 174.600 0.034 0.000 1.163 164 S CA -0.826 57.411 58.200 0.061 0.000 0.850 164 S CB 3.015 66.250 63.200 0.059 0.000 1.245 164 S HN 0.108 nan 8.310 nan 0.000 0.558 165 Q N 0.804 120.620 119.800 0.026 0.000 1.965 165 Q HA -0.107 4.237 4.340 0.006 0.000 0.200 165 Q C 1.673 177.686 176.000 0.021 0.000 0.981 165 Q CA 1.772 57.586 55.803 0.019 0.000 0.834 165 Q CB -0.322 28.427 28.738 0.018 0.000 0.900 165 Q HN 0.872 nan 8.270 nan 0.000 0.426 166 E N 0.061 120.275 120.200 0.023 0.000 2.515 166 E HA -0.210 4.143 4.350 0.006 0.000 0.201 166 E C 1.212 177.828 176.600 0.027 0.000 1.071 166 E CA 0.958 57.372 56.400 0.024 0.000 0.880 166 E CB 0.003 29.716 29.700 0.021 0.000 0.828 166 E HN 0.463 nan 8.360 nan 0.000 0.540 167 E N 1.112 121.331 120.200 0.032 0.000 2.250 167 E HA 0.026 4.380 4.350 0.006 0.000 0.192 167 E C 1.997 178.608 176.600 0.018 0.000 0.986 167 E CA 0.773 57.195 56.400 0.036 0.000 0.849 167 E CB 0.046 29.784 29.700 0.063 0.000 0.797 167 E HN 0.272 nan 8.360 nan 0.000 0.482 168 A N 1.041 123.868 122.820 0.012 0.000 1.873 168 A HA -0.114 4.209 4.320 0.006 0.000 0.215 168 A C 2.126 179.714 177.584 0.006 0.000 1.186 168 A CA 1.148 53.185 52.037 -0.001 0.000 0.616 168 A CB -0.734 18.264 19.000 -0.002 0.000 0.823 168 A HN 0.322 nan 8.150 nan 0.000 0.442 169 L N -0.709 120.525 121.223 0.019 0.000 2.131 169 L HA -0.168 4.175 4.340 0.006 0.000 0.210 169 L C 2.235 179.130 176.870 0.041 0.000 1.092 169 L CA 1.429 56.289 54.840 0.033 0.000 0.759 169 L CB -0.367 41.713 42.059 0.035 0.000 0.903 169 L HN 0.439 nan 8.230 nan 0.000 0.435 170 E N -0.933 119.285 120.200 0.031 0.000 2.489 170 E HA -0.023 4.330 4.350 0.006 0.000 0.193 170 E C 1.710 178.325 176.600 0.025 0.000 1.057 170 E CA -0.042 56.378 56.400 0.033 0.000 0.866 170 E CB 0.500 30.217 29.700 0.028 0.000 0.916 170 E HN 0.265 nan 8.360 nan 0.000 0.500 171 V N 0.504 120.424 119.914 0.011 0.000 3.431 171 V HA -0.043 4.081 4.120 0.006 0.000 0.253 171 V C 1.871 177.953 176.094 -0.020 0.000 1.184 171 V CA 0.618 62.913 62.300 -0.009 0.000 1.104 171 V CB 0.053 31.861 31.823 -0.024 0.000 0.799 171 V HN 0.317 nan 8.190 nan 0.000 0.462 172 M N -0.253 119.341 119.600 -0.010 0.000 2.160 172 M HA -0.087 4.396 4.480 0.006 0.000 0.264 172 M C 1.865 178.185 176.300 0.034 0.000 1.073 172 M CA 1.668 56.940 55.300 -0.047 0.000 1.142 172 M CB -0.743 31.845 32.600 -0.020 0.000 1.358 172 M HN 0.262 nan 8.290 nan 0.000 0.422 173 D N 0.927 121.414 120.400 0.145 0.000 2.123 173 D HA -0.141 4.502 4.640 0.006 0.000 0.196 173 D C 1.877 178.249 176.300 0.121 0.000 0.992 173 D CA 1.423 55.546 54.000 0.205 0.000 0.833 173 D CB -0.260 40.608 40.800 0.113 0.000 0.954 173 D HN 0.325 nan 8.370 nan 0.000 0.455 174 M N -0.394 119.241 119.600 0.058 0.000 2.460 174 M HA -0.030 4.453 4.480 0.006 0.000 0.263 174 M C 1.867 178.180 176.300 0.021 0.000 1.071 174 M CA 0.575 55.895 55.300 0.034 0.000 1.096 174 M CB 0.112 32.721 32.600 0.014 0.000 1.408 174 M HN 0.054 nan 8.290 nan 0.000 0.463 175 L N -0.868 120.351 121.223 -0.007 0.000 2.022 175 L HA -0.174 4.170 4.340 0.006 0.000 0.204 175 L C 2.652 179.511 176.870 -0.019 0.000 1.076 175 L CA 1.136 55.941 54.840 -0.059 0.000 0.749 175 L CB -1.014 40.956 42.059 -0.148 0.000 0.903 175 L HN 0.327 nan 8.230 nan 0.000 0.439 176 H N -0.098 118.972 119.070 0.001 0.000 2.260 176 H HA -0.252 4.307 4.556 0.005 0.000 0.288 176 H C 2.524 177.858 175.328 0.011 0.000 1.094 176 H CA 2.240 58.293 56.048 0.008 0.000 1.197 176 H CB -0.711 29.056 29.762 0.010 0.000 1.346 176 H HN 0.389 nan 8.280 nan 0.000 0.486 177 S N 0.670 116.472 115.700 0.170 0.000 2.420 177 S HA -0.178 4.296 4.470 0.006 0.000 0.237 177 S C 2.197 176.836 174.600 0.064 0.000 1.023 177 S CA 1.435 59.688 58.200 0.089 0.000 0.991 177 S CB -0.346 62.893 63.200 0.065 0.000 0.792 177 S HN 0.272 nan 8.310 nan 0.000 0.488 178 M N 0.324 119.957 119.600 0.054 0.000 2.213 178 M HA 0.098 4.581 4.480 0.006 0.000 0.263 178 M C 2.122 178.448 176.300 0.043 0.000 1.062 178 M CA 1.725 57.046 55.300 0.036 0.000 1.105 178 M CB -0.930 31.679 32.600 0.015 0.000 1.385 178 M HN 0.728 nan 8.290 nan 0.000 0.417 179 G N -1.027 107.805 108.800 0.054 0.000 4.426 179 G HA2 -0.001 3.962 3.960 0.006 0.000 0.182 179 G HA3 -0.001 3.962 3.960 0.006 0.000 0.182 179 G C -2.348 172.596 174.900 0.073 0.000 1.373 179 G CA -0.672 44.465 45.100 0.061 0.000 0.879 179 G HN 0.214 nan 8.290 nan 0.000 0.294 180 P HA 0.244 nan 4.420 nan 0.000 0.253 180 P C -0.526 176.857 177.300 0.138 0.000 1.170 180 P CA 0.400 63.528 63.100 0.046 0.000 0.806 180 P CB 0.446 32.124 31.700 -0.037 0.000 0.775 181 D N 1.392 121.881 120.400 0.148 0.000 2.355 181 D HA 0.023 4.667 4.640 0.006 0.000 0.253 181 D C 0.047 176.480 176.300 0.222 0.000 1.187 181 D CA 0.986 55.112 54.000 0.209 0.000 0.900 181 D CB -0.019 40.855 40.800 0.123 0.000 0.915 181 D HN 0.237 nan 8.370 nan 0.000 0.516 182 T N -0.641 113.997 114.554 0.139 0.000 3.291 182 T HA 0.343 4.696 4.350 0.006 0.000 0.344 182 T C -1.181 173.482 174.700 -0.062 0.000 1.293 182 T CA -0.480 61.667 62.100 0.078 0.000 1.108 182 T CB 2.071 70.980 68.868 0.068 0.000 1.231 182 T HN -0.323 nan 8.240 nan 0.000 0.474 183 V N 3.488 123.337 119.914 -0.109 0.000 2.808 183 V HA 0.729 4.852 4.120 0.006 0.000 0.308 183 V C -0.968 175.094 176.094 -0.052 0.000 1.099 183 V CA -0.703 61.506 62.300 -0.152 0.000 0.920 183 V CB 2.305 33.931 31.823 -0.328 0.000 1.014 183 V HN 0.706 nan 8.190 nan 0.000 0.425 184 V N 5.771 125.675 119.914 -0.017 0.000 2.462 184 V HA 0.449 4.572 4.120 0.006 0.000 0.288 184 V C -0.324 175.760 176.094 -0.018 0.000 1.020 184 V CA -0.285 62.033 62.300 0.031 0.000 0.857 184 V CB 1.796 33.708 31.823 0.148 0.000 1.013 184 V HN 0.742 nan 8.190 nan 0.000 0.431 185 I N 4.501 125.043 120.570 -0.047 0.000 2.329 185 I HA 0.074 4.247 4.170 0.006 0.000 0.295 185 I C 1.944 177.987 176.117 -0.123 0.000 1.109 185 I CA 0.212 61.464 61.300 -0.080 0.000 1.297 185 I CB 1.437 39.398 38.000 -0.066 0.000 1.433 185 I HN 0.831 nan 8.210 nan 0.000 0.509 186 T N 1.570 116.003 114.554 -0.202 0.000 2.929 186 T HA -0.090 4.263 4.350 0.006 0.000 0.271 186 T C 0.666 175.204 174.700 -0.269 0.000 1.085 186 T CA 1.020 62.890 62.100 -0.382 0.000 1.125 186 T CB 0.008 68.541 68.868 -0.559 0.000 0.874 186 T HN 0.628 nan 8.240 nan 0.000 0.494 187 S N -0.433 115.169 115.700 -0.163 0.000 2.565 187 S HA 0.573 5.047 4.470 0.006 0.000 0.274 187 S C -1.086 173.470 174.600 -0.074 0.000 1.144 187 S CA -0.109 58.024 58.200 -0.113 0.000 0.849 187 S CB 1.435 64.570 63.200 -0.110 0.000 1.103 187 S HN 1.163 nan 8.310 nan 0.000 0.455 188 S N 1.126 116.793 115.700 -0.054 0.000 2.588 188 S HA 0.483 4.957 4.470 0.006 0.000 0.269 188 S C -0.170 174.410 174.600 -0.034 0.000 1.157 188 S CA -0.901 57.274 58.200 -0.041 0.000 0.824 188 S CB 0.667 63.847 63.200 -0.035 0.000 1.126 188 S HN 0.774 nan 8.310 nan 0.000 0.464 189 N N -0.076 118.603 118.700 -0.034 0.000 2.494 189 N HA 0.168 4.911 4.740 0.006 0.000 0.182 189 N C -0.173 175.327 175.510 -0.018 0.000 1.076 189 N CA 0.171 53.203 53.050 -0.031 0.000 0.908 189 N CB -0.300 38.164 38.487 -0.039 0.000 0.967 189 N HN 0.472 nan 8.380 nan 0.000 0.449 190 L N 2.489 123.704 121.223 -0.013 0.000 2.597 190 L HA 0.044 4.387 4.340 0.006 0.000 0.271 190 L C 0.421 177.293 176.870 0.005 0.000 1.157 190 L CA -0.361 54.477 54.840 -0.002 0.000 0.928 190 L CB -0.158 41.902 42.059 0.001 0.000 1.216 190 L HN 0.191 nan 8.230 nan 0.000 0.481 191 L N 4.297 125.522 121.223 0.004 0.000 2.473 191 L HA 0.083 4.427 4.340 0.006 0.000 0.280 191 L C 0.489 177.366 176.870 0.013 0.000 1.266 191 L CA 0.787 55.630 54.840 0.005 0.000 0.824 191 L CB 0.740 42.798 42.059 -0.003 0.000 1.091 191 L HN 0.860 nan 8.230 nan 0.000 0.534 192 S N 0.422 116.131 115.700 0.016 0.000 2.638 192 S HA 0.558 5.032 4.470 0.006 0.000 0.274 192 S C -2.707 171.901 174.600 0.014 0.000 1.157 192 S CA -1.226 56.990 58.200 0.027 0.000 0.826 192 S CB 1.260 64.495 63.200 0.059 0.000 1.139 192 S HN 0.453 nan 8.310 nan 0.000 0.474 193 P HA 0.287 nan 4.420 nan 0.000 0.235 193 P C -0.060 177.232 177.300 -0.013 0.000 1.670 193 P CA 0.245 63.347 63.100 0.004 0.000 1.017 193 P CB -0.449 31.259 31.700 0.013 0.000 1.945 194 R N -0.542 119.921 120.500 -0.061 0.000 2.333 194 R HA 0.225 4.568 4.340 0.006 0.000 0.082 194 R C 0.267 176.387 176.300 -0.301 0.000 0.528 194 R CA 0.216 56.204 56.100 -0.185 0.000 0.877 194 R CB 0.041 30.211 30.300 -0.216 0.000 1.050 194 R HN 0.442 nan 8.270 nan 0.000 0.526 195 G N 0.995 109.695 108.800 -0.167 0.000 2.675 195 G HA2 -0.241 3.722 3.960 0.006 0.000 0.686 195 G HA3 -0.241 3.722 3.960 0.006 0.000 0.686 195 G C 0.410 175.252 174.900 -0.096 0.000 1.215 195 G CA -0.210 44.803 45.100 -0.146 0.000 0.777 195 G HN 0.131 nan 8.290 nan 0.000 0.638 196 S N -0.177 115.492 115.700 -0.052 0.000 2.528 196 S HA -0.088 4.386 4.470 0.006 0.000 0.244 196 S C 1.474 176.072 174.600 -0.002 0.000 0.982 196 S CA 1.756 59.945 58.200 -0.017 0.000 0.953 196 S CB 0.016 63.203 63.200 -0.023 0.000 0.754 196 S HN 0.778 nan 8.310 nan 0.000 0.529 197 D N 0.403 120.789 120.400 -0.024 0.000 2.144 197 D HA -0.049 4.595 4.640 0.006 0.000 0.199 197 D C 0.582 176.984 176.300 0.170 0.000 0.984 197 D CA 1.061 55.073 54.000 0.021 0.000 0.834 197 D CB 0.027 40.827 40.800 -0.000 0.000 0.955 197 D HN 0.374 nan 8.370 nan 0.000 0.465 198 Y N -0.432 119.859 120.300 -0.015 0.000 2.370 198 Y HA 0.552 5.105 4.550 0.006 0.000 0.377 198 Y C 0.327 176.207 175.900 -0.033 0.000 1.371 198 Y CA -1.150 56.945 58.100 -0.009 0.000 1.756 198 Y CB -0.188 38.290 38.460 0.030 0.000 1.693 198 Y HN -0.155 nan 8.280 nan 0.000 0.595 199 L N 0.956 122.267 121.223 0.146 0.000 2.565 199 L HA 0.463 4.807 4.340 0.006 0.000 0.261 199 L C -1.404 175.480 176.870 0.022 0.000 0.932 199 L CA -0.367 54.499 54.840 0.043 0.000 0.878 199 L CB 1.879 43.933 42.059 -0.007 0.000 1.333 199 L HN 0.661 nan 8.230 nan 0.000 0.409 200 M N 4.045 123.653 119.600 0.014 0.000 2.508 200 M HA 0.880 5.364 4.480 0.006 0.000 0.327 200 M C -1.005 175.277 176.300 -0.030 0.000 1.160 200 M CA -0.342 54.960 55.300 0.004 0.000 0.980 200 M CB 1.911 34.523 32.600 0.021 0.000 1.693 200 M HN 0.808 nan 8.290 nan 0.000 0.452 201 A N 3.332 126.132 122.820 -0.034 0.000 2.527 201 A HA 0.878 5.201 4.320 0.006 0.000 0.293 201 A C -2.018 175.553 177.584 -0.023 0.000 1.117 201 A CA -0.680 51.324 52.037 -0.055 0.000 0.723 201 A CB 1.681 20.624 19.000 -0.095 0.000 1.313 201 A HN 0.681 nan 8.150 nan 0.000 0.411 202 L N 0.071 121.281 121.223 -0.022 0.000 2.370 202 L HA 0.821 5.165 4.340 0.006 0.000 0.266 202 L C 0.423 177.302 176.870 0.016 0.000 1.002 202 L CA 0.024 54.864 54.840 0.000 0.000 0.818 202 L CB 2.218 44.274 42.059 -0.005 0.000 1.325 202 L HN 1.034 nan 8.230 nan 0.000 0.418 203 G N 0.245 109.066 108.800 0.035 0.000 2.701 203 G HA2 0.638 4.601 3.960 0.006 0.000 0.300 203 G HA3 0.638 4.601 3.960 0.006 0.000 0.300 203 G C -1.570 173.375 174.900 0.074 0.000 1.410 203 G CA -0.344 44.788 45.100 0.053 0.000 1.014 203 G HN 0.652 nan 8.290 nan 0.000 0.509 204 S N 0.852 116.615 115.700 0.104 0.000 2.566 204 S HA 0.592 5.066 4.470 0.006 0.000 0.273 204 S C -1.100 173.690 174.600 0.317 0.000 1.157 204 S CA -0.742 57.574 58.200 0.194 0.000 0.938 204 S CB 2.214 65.586 63.200 0.287 0.000 1.087 204 S HN 0.653 nan 8.310 nan 0.000 0.474 205 Q N 1.971 121.894 119.800 0.205 0.000 2.464 205 Q HA 0.365 4.708 4.340 0.006 0.000 0.256 205 Q C -0.824 175.179 176.000 0.006 0.000 1.020 205 Q CA -0.679 55.235 55.803 0.185 0.000 0.716 205 Q CB 0.933 29.743 28.738 0.119 0.000 1.230 205 Q HN 0.688 nan 8.270 nan 0.000 0.494 206 R N 2.181 122.572 120.500 -0.183 0.000 2.498 206 R HA 0.070 4.414 4.340 0.006 0.000 0.334 206 R C -0.557 175.706 176.300 -0.062 0.000 1.106 206 R CA 0.857 56.809 56.100 -0.247 0.000 0.995 206 R CB -0.329 29.716 30.300 -0.426 0.000 0.989 206 R HN 0.464 nan 8.270 nan 0.000 0.455 207 T N 2.564 117.095 114.554 -0.038 0.000 2.893 207 T HA 0.593 4.946 4.350 0.006 0.000 0.281 207 T C -0.027 174.669 174.700 -0.006 0.000 1.027 207 T CA -0.779 61.319 62.100 -0.004 0.000 0.953 207 T CB 1.057 69.929 68.868 0.007 0.000 1.434 207 T HN 0.405 nan 8.240 nan 0.000 0.597 208 R N -0.882 119.621 120.500 0.005 0.000 2.707 208 R HA 0.688 5.032 4.340 0.006 0.000 0.272 208 R C -1.966 174.338 176.300 0.006 0.000 1.011 208 R CA -0.789 55.314 56.100 0.004 0.000 0.893 208 R CB 2.196 32.501 30.300 0.009 0.000 1.233 208 R HN 0.796 nan 8.270 nan 0.000 0.464 209 A N 3.438 126.260 122.820 0.004 0.000 2.465 209 A HA 0.491 4.814 4.320 0.006 0.000 0.292 209 A C -2.448 175.138 177.584 0.004 0.000 1.041 209 A CA -1.329 50.711 52.037 0.004 0.000 0.718 209 A CB 1.433 20.434 19.000 0.002 0.000 1.266 209 A HN 0.478 nan 8.150 nan 0.000 0.403 210 P HA -0.240 nan 4.420 nan 0.000 0.247 210 P C 0.089 177.391 177.300 0.003 0.000 0.799 210 P CA 1.577 64.679 63.100 0.005 0.000 1.118 210 P CB 0.159 31.861 31.700 0.005 0.000 0.760 211 D N -2.631 117.771 120.400 0.002 0.000 2.487 211 D HA 0.387 5.030 4.640 0.006 0.000 0.262 211 D C 0.598 176.898 176.300 -0.000 0.000 1.130 211 D CA 0.458 54.459 54.000 0.001 0.000 1.038 211 D CB 0.846 41.647 40.800 0.002 0.000 1.142 211 D HN 0.531 nan 8.370 nan 0.000 0.575 212 G N 0.242 109.041 108.800 -0.001 0.000 2.256 212 G HA2 -0.276 3.688 3.960 0.006 0.000 0.272 212 G HA3 -0.276 3.688 3.960 0.006 0.000 0.272 212 G C 0.814 175.712 174.900 -0.004 0.000 1.076 212 G CA 0.489 45.588 45.100 -0.003 0.000 0.882 212 G HN 0.314 nan 8.290 nan 0.000 0.497 213 S N -1.333 114.365 115.700 -0.004 0.000 2.584 213 S HA 0.185 4.658 4.470 0.006 0.000 0.240 213 S C 1.285 175.879 174.600 -0.010 0.000 0.975 213 S CA 0.964 59.162 58.200 -0.004 0.000 0.949 213 S CB -0.174 63.024 63.200 -0.002 0.000 0.761 213 S HN 1.686 nan 8.310 nan 0.000 0.536 214 V N -0.589 119.317 119.914 -0.013 0.000 2.378 214 V HA 0.840 4.964 4.120 0.006 0.000 0.288 214 V C -0.701 175.378 176.094 -0.025 0.000 1.016 214 V CA -0.562 61.725 62.300 -0.022 0.000 0.840 214 V CB 1.513 33.324 31.823 -0.021 0.000 0.994 214 V HN -0.094 nan 8.190 nan 0.000 0.431 215 V N 3.826 123.719 119.914 -0.035 0.000 2.888 215 V HA 0.794 4.917 4.120 0.006 0.000 0.309 215 V C 0.030 176.088 176.094 -0.060 0.000 1.114 215 V CA -0.203 62.077 62.300 -0.033 0.000 0.940 215 V CB 2.434 34.246 31.823 -0.019 0.000 1.021 215 V HN 1.053 nan 8.190 nan 0.000 0.426 216 T N 2.986 117.506 114.554 -0.057 0.000 2.900 216 T HA 0.600 4.953 4.350 0.006 0.000 0.303 216 T C -1.294 173.388 174.700 -0.030 0.000 1.142 216 T CA -0.570 61.478 62.100 -0.086 0.000 1.007 216 T CB 2.216 71.015 68.868 -0.115 0.000 1.156 216 T HN 0.781 nan 8.240 nan 0.000 0.490 217 Q N 1.277 121.076 119.800 -0.003 0.000 2.372 217 Q HA 0.668 5.011 4.340 0.006 0.000 0.273 217 Q C -1.393 174.634 176.000 0.045 0.000 1.078 217 Q CA -0.836 54.979 55.803 0.021 0.000 0.806 217 Q CB 1.562 30.316 28.738 0.027 0.000 1.332 217 Q HN 0.558 nan 8.270 nan 0.000 0.435 218 R N 2.479 123.002 120.500 0.039 0.000 2.808 218 R HA 0.721 5.064 4.340 0.006 0.000 0.272 218 R C -0.880 175.442 176.300 0.037 0.000 0.995 218 R CA -0.653 55.475 56.100 0.047 0.000 0.917 218 R CB 1.541 31.867 30.300 0.044 0.000 1.217 218 R HN 0.705 nan 8.270 nan 0.000 0.471 219 I N -2.233 118.360 120.570 0.038 0.000 3.421 219 I HA 0.570 4.744 4.170 0.006 0.000 0.319 219 I C -1.191 174.943 176.117 0.029 0.000 1.258 219 I CA -1.119 60.200 61.300 0.031 0.000 0.913 219 I CB 1.722 39.741 38.000 0.032 0.000 1.328 219 I HN 0.608 nan 8.210 nan 0.000 0.480 220 R N 1.478 121.992 120.500 0.024 0.000 3.090 220 R HA 0.575 4.918 4.340 0.006 0.000 0.279 220 R C -2.191 174.120 176.300 0.018 0.000 1.462 220 R CA -0.473 55.640 56.100 0.021 0.000 1.044 220 R CB 0.770 31.083 30.300 0.021 0.000 1.365 220 R HN 0.744 nan 8.270 nan 0.000 0.399 221 M N 2.017 121.626 119.600 0.015 0.000 2.342 221 M HA 0.414 4.898 4.480 0.006 0.000 0.332 221 M C -0.452 175.845 176.300 -0.005 0.000 1.166 221 M CA 0.127 55.429 55.300 0.003 0.000 1.086 221 M CB 1.356 33.959 32.600 0.004 0.000 1.541 221 M HN 0.377 nan 8.290 nan 0.000 0.462 222 E N 2.197 122.383 120.200 -0.023 0.000 2.316 222 E HA 0.481 4.834 4.350 0.006 0.000 0.254 222 E C -1.465 175.020 176.600 -0.191 0.000 0.902 222 E CA -0.316 56.065 56.400 -0.031 0.000 0.801 222 E CB 1.345 31.104 29.700 0.098 0.000 1.270 222 E HN 0.607 nan 8.360 nan 0.000 0.414 223 M N 0.704 120.179 119.600 -0.208 0.000 2.573 223 M HA 0.359 4.842 4.480 0.006 0.000 0.309 223 M C 0.243 176.306 176.300 -0.395 0.000 1.202 223 M CA -0.803 54.333 55.300 -0.274 0.000 0.975 223 M CB 1.170 33.698 32.600 -0.120 0.000 1.600 223 M HN 0.375 nan 8.290 nan 0.000 0.479 224 H N 2.195 120.954 119.070 -0.518 0.000 3.014 224 H HA 0.206 4.765 4.556 0.006 0.000 0.266 224 H C -0.509 174.787 175.328 -0.052 0.000 1.455 224 H CA -0.150 55.660 56.048 -0.396 0.000 1.402 224 H CB 0.274 29.819 29.762 -0.362 0.000 1.626 224 H HN 0.587 nan 8.280 nan 0.000 0.520 225 K N 2.055 122.370 120.400 -0.143 0.000 2.585 225 K HA -0.144 4.179 4.320 0.006 0.000 0.267 225 K C -0.685 175.823 176.600 -0.154 0.000 1.013 225 K CA 0.755 56.970 56.287 -0.120 0.000 1.063 225 K CB 0.474 32.914 32.500 -0.101 0.000 0.784 225 K HN 0.280 nan 8.250 nan 0.000 0.472 226 V N 2.876 122.772 119.914 -0.029 0.000 2.569 226 V HA -0.017 4.107 4.120 0.006 0.000 0.301 226 V C -0.295 175.781 176.094 -0.030 0.000 1.044 226 V CA -0.673 61.642 62.300 0.025 0.000 0.874 226 V CB 1.590 33.531 31.823 0.196 0.000 1.002 226 V HN 0.951 nan 8.190 nan 0.000 0.424 227 D N 3.853 124.221 120.400 -0.052 0.000 2.570 227 D HA 0.207 4.850 4.640 0.006 0.000 0.253 227 D C 0.126 176.330 176.300 -0.160 0.000 1.316 227 D CA 1.344 55.291 54.000 -0.088 0.000 1.049 227 D CB -0.028 40.739 40.800 -0.055 0.000 1.042 227 D HN 0.828 nan 8.370 nan 0.000 0.471 228 A N -1.230 121.431 122.820 -0.265 0.000 2.483 228 A HA 0.504 4.828 4.320 0.006 0.000 0.294 228 A C -1.321 175.940 177.584 -0.540 0.000 1.077 228 A CA -0.641 51.161 52.037 -0.390 0.000 0.633 228 A CB 0.833 19.564 19.000 -0.449 0.000 1.318 228 A HN 0.279 nan 8.150 nan 0.000 0.455 229 V N 1.339 120.973 119.914 -0.468 0.000 2.284 229 V HA 0.410 4.533 4.120 0.006 0.000 0.260 229 V C -0.539 175.363 176.094 -0.320 0.000 1.084 229 V CA 0.088 62.178 62.300 -0.350 0.000 0.894 229 V CB -1.214 30.492 31.823 -0.196 0.000 1.119 229 V HN 0.533 nan 8.190 nan 0.000 0.484 230 F N 2.532 122.455 119.950 -0.046 0.000 2.370 230 F HA 0.655 5.186 4.527 0.006 0.000 0.324 230 F C 0.351 176.105 175.800 -0.076 0.000 1.116 230 F CA -0.788 57.190 58.000 -0.036 0.000 1.123 230 F CB 1.600 40.590 39.000 -0.017 0.000 1.238 230 F HN 0.159 nan 8.300 nan 0.000 0.536 231 V N 0.684 120.684 119.914 0.142 0.000 2.656 231 V HA 0.666 4.789 4.120 0.006 0.000 0.307 231 V C 0.350 176.457 176.094 0.020 0.000 1.051 231 V CA -0.281 61.978 62.300 -0.068 0.000 0.893 231 V CB 1.071 32.653 31.823 -0.403 0.000 0.999 231 V HN 1.007 nan 8.190 nan 0.000 0.426 232 G N 3.125 111.915 108.800 -0.016 0.000 2.195 232 G HA2 -0.299 3.664 3.960 0.006 0.000 0.224 232 G HA3 -0.299 3.664 3.960 0.006 0.000 0.224 232 G C 0.925 175.857 174.900 0.055 0.000 0.990 232 G CA 0.936 46.059 45.100 0.039 0.000 0.639 232 G HN 1.028 nan 8.290 nan 0.000 0.514 233 T N -1.133 113.451 114.554 0.050 0.000 2.720 233 T HA 0.060 4.414 4.350 0.006 0.000 0.268 233 T C 2.461 177.214 174.700 0.089 0.000 1.037 233 T CA 2.010 64.141 62.100 0.051 0.000 1.144 233 T CB -0.702 68.198 68.868 0.053 0.000 0.864 233 T HN 1.270 nan 8.240 nan 0.000 0.444 234 G N 1.266 110.111 108.800 0.075 0.000 2.484 234 G HA2 -0.084 3.880 3.960 0.006 0.000 0.218 234 G HA3 -0.084 3.880 3.960 0.006 0.000 0.218 234 G C 1.232 176.222 174.900 0.150 0.000 1.130 234 G CA 0.641 45.808 45.100 0.112 0.000 0.784 234 G HN 0.460 nan 8.290 nan 0.000 0.543 235 D N 0.399 120.862 120.400 0.105 0.000 2.103 235 D HA -0.066 4.578 4.640 0.006 0.000 0.199 235 D C 2.330 178.680 176.300 0.085 0.000 0.978 235 D CA 0.369 54.425 54.000 0.093 0.000 0.829 235 D CB -0.314 40.536 40.800 0.085 0.000 0.981 235 D HN 0.251 nan 8.370 nan 0.000 0.464 236 L N 0.206 121.484 121.223 0.092 0.000 2.275 236 L HA -0.045 4.298 4.340 0.006 0.000 0.215 236 L C 1.835 178.746 176.870 0.069 0.000 1.119 236 L CA 1.096 55.975 54.840 0.065 0.000 0.790 236 L CB -0.591 41.502 42.059 0.056 0.000 0.919 236 L HN -0.110 nan 8.230 nan 0.000 0.443 237 F N 0.306 120.252 119.950 -0.007 0.000 2.053 237 F HA -0.016 4.515 4.527 0.006 0.000 0.292 237 F C 2.402 178.192 175.800 -0.017 0.000 1.125 237 F CA 1.607 59.605 58.000 -0.005 0.000 1.193 237 F CB -0.836 38.161 39.000 -0.004 0.000 0.996 237 F HN 0.084 nan 8.300 nan 0.000 0.470 238 A N 0.633 123.469 122.820 0.027 0.000 1.948 238 A HA -0.162 4.162 4.320 0.006 0.000 0.220 238 A C 2.382 179.854 177.584 -0.188 0.000 1.177 238 A CA 2.190 54.178 52.037 -0.082 0.000 0.636 238 A CB -1.677 17.351 19.000 0.047 0.000 0.815 238 A HN 0.585 nan 8.150 nan 0.000 0.449 239 A N -0.709 122.027 122.820 -0.141 0.000 1.851 239 A HA -0.167 4.156 4.320 0.006 0.000 0.216 239 A C 2.246 179.646 177.584 -0.305 0.000 1.195 239 A CA 2.014 53.936 52.037 -0.193 0.000 0.622 239 A CB -0.571 18.359 19.000 -0.117 0.000 0.831 239 A HN 0.505 nan 8.150 nan 0.000 0.444 240 M N -1.217 118.218 119.600 -0.276 0.000 2.358 240 M HA -0.082 4.401 4.480 0.006 0.000 0.264 240 M C 1.955 178.070 176.300 -0.308 0.000 1.064 240 M CA 0.754 55.877 55.300 -0.295 0.000 1.093 240 M CB -0.270 32.255 32.600 -0.126 0.000 1.401 240 M HN 0.454 nan 8.290 nan 0.000 0.440 241 L N 0.237 121.216 121.223 -0.407 0.000 1.948 241 L HA -0.172 4.171 4.340 0.006 0.000 0.212 241 L C 2.159 178.857 176.870 -0.285 0.000 1.074 241 L CA 1.713 56.346 54.840 -0.344 0.000 0.753 241 L CB -0.956 40.842 42.059 -0.435 0.000 0.888 241 L HN 0.222 nan 8.230 nan 0.000 0.432 242 L N -0.768 120.241 121.223 -0.358 0.000 2.077 242 L HA -0.416 3.927 4.340 0.006 0.000 0.231 242 L C 2.421 178.964 176.870 -0.545 0.000 1.100 242 L CA 2.381 56.928 54.840 -0.487 0.000 0.819 242 L CB -0.741 40.991 42.059 -0.545 0.000 0.913 242 L HN 0.460 nan 8.230 nan 0.000 0.446 243 A N -0.677 121.742 122.820 -0.668 0.000 1.862 243 A HA -0.333 3.990 4.320 0.006 0.000 0.217 243 A C 1.793 179.146 177.584 -0.385 0.000 1.251 243 A CA 2.399 54.021 52.037 -0.691 0.000 0.673 243 A CB -1.726 16.682 19.000 -0.987 0.000 0.843 243 A HN 0.703 nan 8.150 nan 0.000 0.458 244 W N 0.171 121.357 121.300 -0.189 0.000 2.290 244 W HA -0.250 4.412 4.660 0.004 0.000 0.328 244 W C 2.688 179.032 176.519 -0.292 0.000 1.272 244 W CA 1.841 59.011 57.345 -0.291 0.000 1.262 244 W CB -1.061 28.241 29.460 -0.264 0.000 1.151 244 W HN 0.542 nan 8.180 nan 0.000 0.473 245 T N -2.741 111.837 114.554 0.041 0.000 3.139 245 T HA -0.233 4.120 4.350 0.006 0.000 0.267 245 T C 1.068 175.780 174.700 0.020 0.000 1.164 245 T CA 1.544 63.659 62.100 0.024 0.000 1.075 245 T CB -0.631 68.223 68.868 -0.022 0.000 0.904 245 T HN 0.308 nan 8.240 nan 0.000 0.540 246 H N 2.052 121.091 119.070 -0.052 0.000 2.329 246 H HA 0.152 4.711 4.556 0.005 0.000 0.306 246 H C 1.968 177.405 175.328 0.182 0.000 1.062 246 H CA 1.208 57.305 56.048 0.082 0.000 1.364 246 H CB 0.005 29.884 29.762 0.194 0.000 1.409 246 H HN 0.064 nan 8.280 nan 0.000 0.519 247 K N 0.244 120.557 120.400 -0.145 0.000 2.211 247 K HA -0.056 4.267 4.320 0.006 0.000 0.203 247 K C 0.130 176.978 176.600 0.414 0.000 1.050 247 K CA 0.801 57.100 56.287 0.019 0.000 0.945 247 K CB -0.277 32.322 32.500 0.163 0.000 0.732 247 K HN 0.526 nan 8.250 nan 0.000 0.451 248 H N 0.937 120.036 119.070 0.049 0.000 2.375 248 H HA 0.201 4.760 4.556 0.005 0.000 0.230 248 H C -1.727 173.624 175.328 0.038 0.000 1.511 248 H CA -3.026 53.049 56.048 0.046 0.000 1.215 248 H CB 0.115 29.919 29.762 0.069 0.000 1.580 248 H HN -0.000 nan 8.280 nan 0.000 0.537 249 P HA -0.178 nan 4.420 nan 0.000 0.216 249 P C 0.584 177.938 177.300 0.090 0.000 1.150 249 P CA 1.235 64.397 63.100 0.103 0.000 0.843 249 P CB 0.698 32.446 31.700 0.079 0.000 0.787 250 N N -0.708 118.035 118.700 0.071 0.000 2.234 250 N HA 0.076 4.819 4.740 0.006 0.000 0.227 250 N C -0.310 175.229 175.510 0.049 0.000 1.151 250 N CA 0.022 53.104 53.050 0.053 0.000 0.865 250 N CB -0.031 38.475 38.487 0.032 0.000 1.066 250 N HN 0.208 nan 8.380 nan 0.000 0.515 251 N N 1.064 119.808 118.700 0.073 0.000 2.818 251 N HA 0.087 4.831 4.740 0.006 0.000 0.301 251 N C 0.996 176.561 175.510 0.092 0.000 1.821 251 N CA -0.240 52.849 53.050 0.065 0.000 0.930 251 N CB 0.921 39.427 38.487 0.032 0.000 1.263 251 N HN -0.039 nan 8.380 nan 0.000 0.487 252 L N 0.542 121.812 121.223 0.079 0.000 2.263 252 L HA -0.124 4.219 4.340 0.006 0.000 0.216 252 L C 1.781 178.693 176.870 0.071 0.000 1.111 252 L CA 1.873 56.761 54.840 0.080 0.000 0.773 252 L CB -0.268 41.838 42.059 0.079 0.000 0.906 252 L HN 0.286 nan 8.230 nan 0.000 0.439 253 K N -1.001 119.431 120.400 0.054 0.000 1.965 253 K HA -0.117 4.206 4.320 0.006 0.000 0.214 253 K C 1.910 178.532 176.600 0.037 0.000 1.042 253 K CA 2.104 58.413 56.287 0.036 0.000 0.950 253 K CB -0.297 32.213 32.500 0.017 0.000 0.733 253 K HN 0.240 nan 8.250 nan 0.000 0.441 254 V N 1.346 121.284 119.914 0.040 0.000 2.428 254 V HA -0.329 3.795 4.120 0.006 0.000 0.255 254 V C 2.185 178.347 176.094 0.112 0.000 1.080 254 V CA 1.993 64.329 62.300 0.060 0.000 1.083 254 V CB -1.342 30.483 31.823 0.003 0.000 0.665 254 V HN 0.482 nan 8.190 nan 0.000 0.461 255 A N 0.164 123.060 122.820 0.128 0.000 1.822 255 A HA -0.202 4.122 4.320 0.006 0.000 0.214 255 A C 2.394 179.971 177.584 -0.011 0.000 1.245 255 A CA 1.871 53.948 52.037 0.066 0.000 0.608 255 A CB -1.433 17.624 19.000 0.096 0.000 0.896 255 A HN 0.561 nan 8.150 nan 0.000 0.457 256 C N 0.103 119.425 119.300 0.036 0.000 2.391 256 C HA -0.223 4.241 4.460 0.006 0.000 0.276 256 C C 2.526 177.533 174.990 0.028 0.000 1.191 256 C CA 1.395 60.456 59.018 0.071 0.000 1.808 256 C CB -1.929 25.888 27.740 0.128 0.000 2.095 256 C HN 0.711 nan 8.230 nan 0.000 0.478 257 E N 1.109 121.300 120.200 -0.015 0.000 2.033 257 E HA -0.235 4.118 4.350 0.006 0.000 0.199 257 E C 2.202 178.729 176.600 -0.121 0.000 1.011 257 E CA 1.382 57.751 56.400 -0.053 0.000 0.815 257 E CB -0.276 29.389 29.700 -0.059 0.000 0.755 257 E HN 0.697 nan 8.360 nan 0.000 0.451 258 K N 0.400 120.634 120.400 -0.277 0.000 2.097 258 K HA -0.050 4.274 4.320 0.006 0.000 0.205 258 K C 2.390 178.845 176.600 -0.241 0.000 1.050 258 K CA 1.375 57.402 56.287 -0.433 0.000 0.938 258 K CB -0.336 31.513 32.500 -1.084 0.000 0.718 258 K HN 0.085 nan 8.250 nan 0.000 0.442 259 T N 1.946 116.413 114.554 -0.145 0.000 2.607 259 T HA -0.141 4.212 4.350 0.006 0.000 0.267 259 T C 2.189 176.953 174.700 0.106 0.000 1.049 259 T CA 1.756 63.895 62.100 0.064 0.000 1.162 259 T CB -0.432 68.396 68.868 -0.067 0.000 0.863 259 T HN -0.053 nan 8.240 nan 0.000 0.424 260 V N 1.952 121.948 119.914 0.138 0.000 2.324 260 V HA -0.228 3.896 4.120 0.006 0.000 0.250 260 V C 2.718 178.865 176.094 0.088 0.000 1.060 260 V CA 2.155 64.556 62.300 0.168 0.000 1.042 260 V CB -1.129 30.768 31.823 0.123 0.000 0.650 260 V HN 0.493 nan 8.190 nan 0.000 0.450 261 S N 0.909 116.634 115.700 0.041 0.000 2.365 261 S HA -0.256 4.217 4.470 0.006 0.000 0.225 261 S C 2.249 176.920 174.600 0.118 0.000 1.039 261 S CA 1.571 59.790 58.200 0.033 0.000 1.033 261 S CB -0.751 62.467 63.200 0.031 0.000 0.887 261 S HN 0.691 nan 8.310 nan 0.000 0.447 262 A N 1.291 124.236 122.820 0.209 0.000 1.978 262 A HA -0.122 4.201 4.320 0.006 0.000 0.220 262 A C 2.123 179.836 177.584 0.216 0.000 1.170 262 A CA 1.871 54.100 52.037 0.321 0.000 0.636 262 A CB -0.657 18.469 19.000 0.210 0.000 0.810 262 A HN 0.390 nan 8.150 nan 0.000 0.448 263 M N -0.858 118.821 119.600 0.132 0.000 2.108 263 M HA -0.167 4.317 4.480 0.006 0.000 0.261 263 M C 2.007 178.314 176.300 0.012 0.000 1.066 263 M CA 2.090 57.437 55.300 0.078 0.000 1.107 263 M CB -0.831 31.845 32.600 0.127 0.000 1.356 263 M HN 0.686 nan 8.290 nan 0.000 0.406 264 H N -1.176 117.837 119.070 -0.095 0.000 2.353 264 H HA -0.182 4.377 4.556 0.005 0.000 0.300 264 H C 1.896 177.133 175.328 -0.151 0.000 1.090 264 H CA 2.105 58.059 56.048 -0.157 0.000 1.327 264 H CB -0.051 29.561 29.762 -0.249 0.000 1.383 264 H HN 0.502 nan 8.280 nan 0.000 0.508 265 H N 0.048 119.045 119.070 -0.122 0.000 2.253 265 H HA -0.123 4.437 4.556 0.007 0.000 0.296 265 H C 2.750 177.970 175.328 -0.181 0.000 1.074 265 H CA 1.465 57.419 56.048 -0.158 0.000 1.263 265 H CB -0.600 29.134 29.762 -0.048 0.000 1.363 265 H HN 0.191 nan 8.280 nan 0.000 0.489 266 V N 1.847 121.773 119.914 0.021 0.000 2.277 266 V HA -0.289 3.834 4.120 0.006 0.000 0.253 266 V C 2.888 178.872 176.094 -0.184 0.000 1.067 266 V CA 2.003 64.256 62.300 -0.078 0.000 1.047 266 V CB -0.815 30.959 31.823 -0.081 0.000 0.649 266 V HN 0.248 nan 8.190 nan 0.000 0.447 267 L N -1.014 120.058 121.223 -0.252 0.000 2.068 267 L HA -0.120 4.223 4.340 0.006 0.000 0.204 267 L C 2.455 179.205 176.870 -0.201 0.000 1.076 267 L CA 1.522 56.144 54.840 -0.365 0.000 0.753 267 L CB -0.688 41.126 42.059 -0.408 0.000 0.910 267 L HN 0.252 nan 8.230 nan 0.000 0.439 268 Q N 0.206 119.853 119.800 -0.257 0.000 2.515 268 Q HA -0.123 4.220 4.340 0.006 0.000 0.212 268 Q C 2.167 178.114 176.000 -0.087 0.000 0.970 268 Q CA 0.591 56.297 55.803 -0.162 0.000 0.941 268 Q CB 0.124 28.688 28.738 -0.289 0.000 0.998 268 Q HN 0.288 nan 8.270 nan 0.000 0.518 269 R N -1.522 118.923 120.500 -0.092 0.000 2.128 269 R HA -0.006 4.337 4.340 0.006 0.000 0.211 269 R C 1.578 177.867 176.300 -0.019 0.000 1.067 269 R CA 1.439 57.516 56.100 -0.039 0.000 1.010 269 R CB 0.119 30.399 30.300 -0.034 0.000 0.922 269 R HN 0.196 nan 8.270 nan 0.000 0.457 270 T N 2.082 116.608 114.554 -0.047 0.000 2.643 270 T HA -0.116 4.237 4.350 0.006 0.000 0.264 270 T C 1.791 176.546 174.700 0.092 0.000 1.045 270 T CA 1.077 63.172 62.100 -0.008 0.000 1.155 270 T CB -0.148 68.651 68.868 -0.115 0.000 0.863 270 T HN 0.073 nan 8.240 nan 0.000 0.420 271 I N 1.314 121.969 120.570 0.142 0.000 2.163 271 I HA -0.142 4.031 4.170 0.006 0.000 0.243 271 I C 2.330 178.502 176.117 0.091 0.000 1.085 271 I CA 1.542 62.951 61.300 0.181 0.000 1.347 271 I CB -0.728 37.400 38.000 0.213 0.000 1.044 271 I HN 0.148 nan 8.210 nan 0.000 0.408 272 K N 0.254 120.688 120.400 0.057 0.000 1.988 272 K HA -0.251 4.072 4.320 0.006 0.000 0.221 272 K C 2.282 178.907 176.600 0.042 0.000 1.053 272 K CA 1.930 58.242 56.287 0.042 0.000 0.959 272 K CB -1.267 31.249 32.500 0.027 0.000 0.728 272 K HN 0.354 nan 8.250 nan 0.000 0.447 273 C N 0.657 119.980 119.300 0.038 0.000 2.413 273 C HA -0.148 4.315 4.460 0.006 0.000 0.276 273 C C 2.817 177.835 174.990 0.047 0.000 1.248 273 C CA 0.709 59.751 59.018 0.038 0.000 1.742 273 C CB -1.126 26.635 27.740 0.035 0.000 2.017 273 C HN 0.582 nan 8.230 nan 0.000 0.481 274 A N 0.349 123.208 122.820 0.065 0.000 1.870 274 A HA -0.336 3.988 4.320 0.006 0.000 0.219 274 A C 2.150 179.762 177.584 0.047 0.000 1.224 274 A CA 2.431 54.512 52.037 0.073 0.000 0.650 274 A CB -0.694 18.377 19.000 0.119 0.000 0.836 274 A HN 0.709 nan 8.150 nan 0.000 0.454 275 K N -0.926 119.499 120.400 0.042 0.000 2.097 275 K HA 0.054 4.377 4.320 0.006 0.000 0.205 275 K C 2.080 178.695 176.600 0.025 0.000 1.050 275 K CA 0.830 57.134 56.287 0.027 0.000 0.938 275 K CB -0.335 32.180 32.500 0.025 0.000 0.718 275 K HN 0.470 nan 8.250 nan 0.000 0.442 276 A N 1.348 124.185 122.820 0.029 0.000 2.310 276 A HA -0.185 4.138 4.320 0.006 0.000 0.216 276 A C 1.344 178.942 177.584 0.024 0.000 1.197 276 A CA 1.425 53.478 52.037 0.026 0.000 0.690 276 A CB -0.175 18.842 19.000 0.027 0.000 0.779 276 A HN 0.096 nan 8.150 nan 0.000 0.496 277 K N -0.937 119.478 120.400 0.024 0.000 2.726 277 K HA 0.264 4.587 4.320 0.006 0.000 0.209 277 K C 0.337 176.947 176.600 0.017 0.000 1.082 277 K CA 0.674 56.975 56.287 0.022 0.000 1.081 277 K CB 0.220 32.736 32.500 0.027 0.000 0.830 277 K HN 0.365 nan 8.250 nan 0.000 0.470 278 S N -2.109 113.599 115.700 0.014 0.000 2.848 278 S HA 0.015 4.489 4.470 0.006 0.000 0.163 278 S C 0.973 175.579 174.600 0.010 0.000 0.810 278 S CA 0.881 59.087 58.200 0.010 0.000 1.607 278 S CB -0.476 62.727 63.200 0.005 0.000 1.189 278 S HN 0.525 nan 8.310 nan 0.000 0.610 279 G N 2.286 111.094 108.800 0.013 0.000 2.752 279 G HA2 -0.285 3.679 3.960 0.006 0.000 0.349 279 G HA3 -0.285 3.679 3.960 0.006 0.000 0.349 279 G C -0.369 174.538 174.900 0.012 0.000 1.181 279 G CA 1.175 46.284 45.100 0.014 0.000 0.949 279 G HN 0.678 nan 8.290 nan 0.000 0.562 280 E N 1.619 121.824 120.200 0.009 0.000 2.218 280 E HA 0.547 4.900 4.350 0.006 0.000 0.263 280 E C 0.614 177.216 176.600 0.004 0.000 0.879 280 E CA 0.354 56.758 56.400 0.007 0.000 0.762 280 E CB 0.953 30.658 29.700 0.008 0.000 1.166 280 E HN 1.517 nan 8.360 nan 0.000 0.415 281 G N 1.321 110.122 108.800 0.001 0.000 3.611 281 G HA2 -0.066 3.898 3.960 0.006 0.000 0.217 281 G HA3 -0.066 3.898 3.960 0.006 0.000 0.217 281 G C -0.297 174.600 174.900 -0.004 0.000 1.023 281 G CA 0.282 45.382 45.100 -0.001 0.000 0.887 281 G HN 0.363 nan 8.290 nan 0.000 0.420 282 V N 0.443 120.354 119.914 -0.005 0.000 3.232 282 V HA 0.490 4.613 4.120 0.006 0.000 0.303 282 V C -0.719 175.366 176.094 -0.015 0.000 1.311 282 V CA -1.275 61.019 62.300 -0.009 0.000 1.061 282 V CB 2.084 33.903 31.823 -0.006 0.000 1.085 282 V HN 0.206 nan 8.190 nan 0.000 0.447 283 K N 1.946 122.333 120.400 -0.022 0.000 2.322 283 K HA 0.382 4.706 4.320 0.006 0.000 0.283 283 K C -2.453 174.128 176.600 -0.032 0.000 1.042 283 K CA -1.355 54.912 56.287 -0.033 0.000 0.958 283 K CB 0.978 33.452 32.500 -0.044 0.000 0.984 283 K HN 0.385 nan 8.250 nan 0.000 0.473 284 P HA -0.055 nan 4.420 nan 0.000 0.264 284 P C -0.516 176.758 177.300 -0.042 0.000 1.193 284 P CA -0.006 63.079 63.100 -0.025 0.000 0.763 284 P CB 0.611 32.301 31.700 -0.017 0.000 0.810 285 S N 4.059 119.736 115.700 -0.039 0.000 2.601 285 S HA 0.285 4.758 4.470 0.006 0.000 0.271 285 S C -1.548 172.981 174.600 -0.119 0.000 1.305 285 S CA -1.088 57.069 58.200 -0.073 0.000 1.022 285 S CB 0.466 63.633 63.200 -0.055 0.000 0.940 285 S HN 0.196 nan 8.310 nan 0.000 0.525 286 P HA -0.294 nan 4.420 nan 0.000 0.222 286 P C 1.603 178.681 177.300 -0.371 0.000 1.155 286 P CA 2.624 65.501 63.100 -0.371 0.000 0.890 286 P CB -0.387 30.870 31.700 -0.738 0.000 0.790 287 A N -0.592 122.022 122.820 -0.343 0.000 1.883 287 A HA -0.287 4.036 4.320 0.006 0.000 0.217 287 A C 2.214 179.833 177.584 0.058 0.000 1.186 287 A CA 2.189 54.223 52.037 -0.006 0.000 0.624 287 A CB -1.429 17.631 19.000 0.099 0.000 0.822 287 A HN 0.280 nan 8.150 nan 0.000 0.444 288 Q N -0.423 119.392 119.800 0.026 0.000 2.297 288 Q HA 0.108 4.452 4.340 0.006 0.000 0.204 288 Q C 1.779 177.831 176.000 0.086 0.000 0.962 288 Q CA 0.902 56.737 55.803 0.054 0.000 0.879 288 Q CB -0.214 28.544 28.738 0.034 0.000 0.947 288 Q HN 0.669 nan 8.270 nan 0.000 0.462 289 L N 0.651 121.927 121.223 0.088 0.000 2.418 289 L HA 0.003 4.347 4.340 0.006 0.000 0.218 289 L C 0.469 177.488 176.870 0.248 0.000 1.125 289 L CA -0.032 54.922 54.840 0.191 0.000 0.835 289 L CB -0.194 41.955 42.059 0.150 0.000 0.953 289 L HN 0.169 nan 8.230 nan 0.000 0.454 290 E N 2.066 122.390 120.200 0.206 0.000 2.708 290 E HA -0.039 4.314 4.350 0.006 0.000 0.260 290 E C -0.034 176.663 176.600 0.162 0.000 0.937 290 E CA 0.336 56.883 56.400 0.246 0.000 0.953 290 E CB 0.474 30.342 29.700 0.281 0.000 0.915 290 E HN 0.250 nan 8.360 nan 0.000 0.487 291 L N 3.691 124.977 121.223 0.105 0.000 2.540 291 L HA -0.040 4.303 4.340 0.006 0.000 0.276 291 L C 1.278 178.028 176.870 -0.200 0.000 1.212 291 L CA 0.257 55.042 54.840 -0.091 0.000 0.893 291 L CB 0.012 41.983 42.059 -0.147 0.000 1.138 291 L HN 0.107 nan 8.230 nan 0.000 0.491 292 R N 3.858 124.270 120.500 -0.148 0.000 3.701 292 R HA 0.050 4.394 4.340 0.006 0.000 0.210 292 R C 0.738 176.940 176.300 -0.163 0.000 1.598 292 R CA -0.204 55.821 56.100 -0.125 0.000 1.427 292 R CB 0.000 30.270 30.300 -0.052 0.000 1.339 292 R HN 0.708 nan 8.270 nan 0.000 0.720 293 M N 0.928 120.325 119.600 -0.338 0.000 2.099 293 M HA -0.140 4.343 4.480 0.006 0.000 0.262 293 M C 1.538 177.889 176.300 0.085 0.000 1.067 293 M CA 1.751 56.916 55.300 -0.225 0.000 1.124 293 M CB -0.075 32.192 32.600 -0.556 0.000 1.353 293 M HN 0.134 nan 8.290 nan 0.000 0.410 294 V N 0.580 120.507 119.914 0.022 0.000 2.220 294 V HA -0.341 3.783 4.120 0.006 0.000 0.246 294 V C 2.280 178.481 176.094 0.178 0.000 1.049 294 V CA 2.226 64.629 62.300 0.171 0.000 1.003 294 V CB -1.214 30.603 31.823 -0.010 0.000 0.634 294 V HN 0.496 nan 8.190 nan 0.000 0.444 295 Q N 0.502 120.340 119.800 0.063 0.000 2.308 295 Q HA -0.125 4.219 4.340 0.006 0.000 0.209 295 Q C 1.970 177.989 176.000 0.032 0.000 0.985 295 Q CA 1.528 57.356 55.803 0.042 0.000 0.881 295 Q CB -0.574 28.174 28.738 0.015 0.000 0.917 295 Q HN 0.606 nan 8.270 nan 0.000 0.443 296 S N 0.182 115.898 115.700 0.028 0.000 2.660 296 S HA 0.088 4.562 4.470 0.006 0.000 0.227 296 S C 1.138 175.721 174.600 -0.028 0.000 0.948 296 S CA -0.374 57.819 58.200 -0.013 0.000 0.948 296 S CB 0.176 63.357 63.200 -0.032 0.000 0.779 296 S HN 0.165 nan 8.310 nan 0.000 0.487 297 K N 2.809 123.233 120.400 0.039 0.000 2.001 297 K HA -0.157 4.166 4.320 0.006 0.000 0.223 297 K C 1.837 178.400 176.600 -0.062 0.000 1.055 297 K CA 1.487 57.785 56.287 0.019 0.000 0.965 297 K CB -0.319 32.254 32.500 0.122 0.000 0.730 297 K HN 0.163 nan 8.250 nan 0.000 0.449 298 K N 1.000 121.382 120.400 -0.030 0.000 2.074 298 K HA -0.150 4.173 4.320 0.006 0.000 0.209 298 K C 1.847 178.392 176.600 -0.091 0.000 1.048 298 K CA 1.441 57.698 56.287 -0.050 0.000 0.926 298 K CB -0.368 32.112 32.500 -0.033 0.000 0.713 298 K HN 0.351 nan 8.250 nan 0.000 0.444 299 D N 0.458 120.782 120.400 -0.125 0.000 2.162 299 D HA -0.033 4.611 4.640 0.006 0.000 0.205 299 D C 2.000 178.233 176.300 -0.113 0.000 0.964 299 D CA 0.288 54.162 54.000 -0.211 0.000 0.847 299 D CB 0.064 40.654 40.800 -0.350 0.000 0.988 299 D HN 0.009 nan 8.370 nan 0.000 0.480 300 I N 2.237 122.756 120.570 -0.085 0.000 2.185 300 I HA -0.268 3.905 4.170 0.006 0.000 0.246 300 I C 2.236 178.349 176.117 -0.007 0.000 1.088 300 I CA 1.362 62.626 61.300 -0.059 0.000 1.347 300 I CB -0.865 37.027 38.000 -0.179 0.000 1.041 300 I HN 0.122 nan 8.210 nan 0.000 0.415 301 E N 0.547 120.717 120.200 -0.050 0.000 2.005 301 E HA -0.139 4.214 4.350 0.006 0.000 0.198 301 E C 0.748 177.403 176.600 0.092 0.000 1.010 301 E CA 1.204 57.599 56.400 -0.007 0.000 0.825 301 E CB -0.151 29.523 29.700 -0.044 0.000 0.769 301 E HN 0.277 nan 8.360 nan 0.000 0.456 302 S N 2.411 118.128 115.700 0.028 0.000 2.567 302 S HA 0.255 4.728 4.470 0.006 0.000 0.262 302 S C -2.476 172.105 174.600 -0.030 0.000 1.237 302 S CA -1.127 57.086 58.200 0.023 0.000 1.093 302 S CB 1.203 64.394 63.200 -0.015 0.000 1.095 302 S HN 0.016 nan 8.310 nan 0.000 0.489 303 P HA 0.077 nan 4.420 nan 0.000 0.269 303 P C -0.130 177.176 177.300 0.010 0.000 1.252 303 P CA -0.081 63.026 63.100 0.012 0.000 0.780 303 P CB 0.242 31.914 31.700 -0.047 0.000 0.829 304 E N 4.947 125.184 120.200 0.062 0.000 1.852 304 E HA 0.056 4.410 4.350 0.006 0.000 0.276 304 E C 0.052 176.724 176.600 0.120 0.000 1.163 304 E CA -0.454 55.993 56.400 0.079 0.000 1.117 304 E CB -0.360 29.398 29.700 0.097 0.000 1.124 304 E HN 0.453 nan 8.360 nan 0.000 0.458 305 I N 3.845 124.435 120.570 0.034 0.000 3.739 305 I HA -0.232 3.942 4.170 0.006 0.000 0.306 305 I C 0.799 176.910 176.117 -0.009 0.000 1.232 305 I CA 0.152 61.447 61.300 -0.009 0.000 1.554 305 I CB -0.187 37.781 38.000 -0.052 0.000 1.520 305 I HN 0.322 nan 8.210 nan 0.000 0.609 306 V N 6.771 126.676 119.914 -0.015 0.000 3.542 306 V HA 0.113 4.237 4.120 0.006 0.000 0.296 306 V C 0.546 176.582 176.094 -0.097 0.000 1.364 306 V CA 0.294 62.556 62.300 -0.062 0.000 1.118 306 V CB 0.400 32.160 31.823 -0.106 0.000 0.972 306 V HN 0.469 nan 8.190 nan 0.000 0.430 307 V N -0.126 119.743 119.914 -0.076 0.000 3.040 307 V HA 0.587 4.711 4.120 0.006 0.000 0.312 307 V C -0.818 175.245 176.094 -0.053 0.000 1.115 307 V CA -0.757 61.494 62.300 -0.081 0.000 0.998 307 V CB 2.621 34.394 31.823 -0.084 0.000 1.042 307 V HN 0.206 nan 8.190 nan 0.000 0.433 308 Q N 1.280 121.054 119.800 -0.043 0.000 2.399 308 Q HA 0.899 5.242 4.340 0.006 0.000 0.276 308 Q C -0.713 175.279 176.000 -0.012 0.000 1.098 308 Q CA -0.702 55.087 55.803 -0.024 0.000 0.827 308 Q CB 2.521 31.250 28.738 -0.016 0.000 1.386 308 Q HN 0.970 nan 8.270 nan 0.000 0.443 309 A N 0.490 123.308 122.820 -0.004 0.000 2.574 309 A HA 0.702 5.026 4.320 0.006 0.000 0.297 309 A C -1.055 176.534 177.584 0.007 0.000 1.062 309 A CA -0.563 51.477 52.037 0.005 0.000 0.686 309 A CB 1.621 20.625 19.000 0.007 0.000 1.285 309 A HN 0.495 nan 8.150 nan 0.000 0.403 310 T N 1.689 116.250 114.554 0.012 0.000 2.758 310 T HA 0.442 4.796 4.350 0.006 0.000 0.285 310 T C 0.005 174.714 174.700 0.014 0.000 0.981 310 T CA -0.300 61.807 62.100 0.012 0.000 0.965 310 T CB 1.071 69.947 68.868 0.013 0.000 0.927 310 T HN 0.565 nan 8.240 nan 0.000 0.448 311 V N 6.538 126.459 119.914 0.011 0.000 2.493 311 V HA 0.132 4.255 4.120 0.006 0.000 0.292 311 V C 0.828 176.930 176.094 0.014 0.000 1.016 311 V CA 0.228 62.536 62.300 0.013 0.000 1.097 311 V CB -1.122 30.707 31.823 0.009 0.000 0.947 311 V HN 0.831 nan 8.190 nan 0.000 0.479 312 L N 0.000 121.234 121.223 0.018 0.000 2.949 312 L HA 0.000 4.343 4.340 0.006 0.000 0.249 312 L CA 0.000 54.851 54.840 0.018 0.000 0.813 312 L CB 0.000 42.067 42.059 0.013 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502