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 1rfv_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 SQRTRXXXGS 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 0.000 176.543 176.600 -0.094 0.000 1.382 4 E CA 0.000 56.336 56.400 -0.107 0.000 0.976 4 E CB 0.000 29.655 29.700 -0.076 0.000 0.812 5 C N 2.551 121.748 119.300 -0.171 0.000 2.295 5 C HA 0.571 5.030 4.460 -0.001 0.000 0.331 5 C C 0.047 175.083 174.990 0.076 0.000 1.280 5 C CA -0.379 58.606 59.018 -0.055 0.000 1.746 5 C CB 0.477 28.101 27.740 -0.192 0.000 2.328 5 C HN 0.677 nan 8.230 nan 0.000 0.521 6 R N 3.066 123.665 120.500 0.163 0.000 2.338 6 R HA 0.690 5.029 4.340 -0.001 0.000 0.317 6 R C -1.391 175.145 176.300 0.392 0.000 0.968 6 R CA -0.269 55.959 56.100 0.213 0.000 0.849 6 R CB 0.991 31.335 30.300 0.074 0.000 1.128 6 R HN 0.612 nan 8.270 nan 0.000 0.448 7 V N 5.821 125.948 119.914 0.355 0.000 2.435 7 V HA 0.317 4.436 4.120 -0.001 0.000 0.290 7 V C -0.605 175.621 176.094 0.221 0.000 1.030 7 V CA -0.924 61.554 62.300 0.297 0.000 0.881 7 V CB 1.531 33.424 31.823 0.118 0.000 0.983 7 V HN 0.583 nan 8.190 nan 0.000 0.445 8 L N 4.795 126.031 121.223 0.022 0.000 2.277 8 L HA 0.587 4.926 4.340 -0.001 0.000 0.284 8 L C 0.121 176.937 176.870 -0.089 0.000 1.028 8 L CA 0.487 55.168 54.840 -0.264 0.000 0.835 8 L CB 1.224 42.763 42.059 -0.867 0.000 1.215 8 L HN 0.668 nan 8.230 nan 0.000 0.425 9 S N 6.188 121.881 115.700 -0.011 0.000 2.433 9 S HA 0.661 5.131 4.470 -0.001 0.000 0.310 9 S C -0.411 174.222 174.600 0.055 0.000 1.097 9 S CA -0.581 57.642 58.200 0.038 0.000 1.103 9 S CB 0.302 63.536 63.200 0.057 0.000 0.992 9 S HN 0.536 nan 8.310 nan 0.000 0.469 10 I N 5.294 125.914 120.570 0.082 0.000 2.428 10 I HA 0.413 4.583 4.170 -0.001 0.000 0.279 10 I C -0.053 176.174 176.117 0.183 0.000 1.040 10 I CA -0.261 61.118 61.300 0.132 0.000 1.171 10 I CB 0.935 39.008 38.000 0.123 0.000 1.312 10 I HN 0.616 nan 8.210 nan 0.000 0.470 11 Q N 2.762 122.661 119.800 0.166 0.000 2.707 11 Q HA 0.407 4.747 4.340 -0.001 0.000 0.307 11 Q C -0.521 175.564 176.000 0.142 0.000 0.934 11 Q CA -0.987 54.912 55.803 0.160 0.000 0.753 11 Q CB 2.177 31.004 28.738 0.149 0.000 1.478 11 Q HN 0.637 nan 8.270 nan 0.000 0.458 12 S N -0.378 115.400 115.700 0.131 0.000 2.589 12 S HA 0.220 4.689 4.470 -0.001 0.000 0.265 12 S C -0.644 174.049 174.600 0.156 0.000 1.342 12 S CA -0.083 58.194 58.200 0.127 0.000 1.005 12 S CB 0.537 63.799 63.200 0.104 0.000 0.909 12 S HN 0.656 nan 8.310 nan 0.000 0.555 13 H N -0.184 118.919 119.070 0.055 0.000 2.667 13 H HA 0.614 5.170 4.556 -0.001 0.000 0.353 13 H C -0.903 174.446 175.328 0.035 0.000 1.072 13 H CA -0.629 55.440 56.048 0.034 0.000 1.214 13 H CB 1.599 31.369 29.762 0.015 0.000 1.600 13 H HN 0.771 nan 8.280 nan 0.000 0.527 14 V N 3.213 122.744 119.914 -0.638 0.000 2.680 14 V HA 0.368 4.487 4.120 -0.001 0.000 0.309 14 V C 0.635 176.364 176.094 -0.608 0.000 1.052 14 V CA -0.766 61.287 62.300 -0.413 0.000 0.908 14 V CB 1.038 32.733 31.823 -0.214 0.000 1.001 14 V HN 0.695 nan 8.190 nan 0.000 0.431 15 V N 2.011 121.750 119.914 -0.293 0.000 2.255 15 V HA -0.063 4.056 4.120 -0.001 0.000 0.247 15 V C 1.463 177.425 176.094 -0.219 0.000 1.051 15 V CA 2.268 64.465 62.300 -0.173 0.000 1.018 15 V CB -0.503 31.275 31.823 -0.075 0.000 0.641 15 V HN 1.014 nan 8.190 nan 0.000 0.445 16 R N -0.614 119.744 120.500 -0.236 0.000 2.664 16 R HA 0.538 4.877 4.340 -0.001 0.000 0.286 16 R C 0.122 176.254 176.300 -0.280 0.000 0.967 16 R CA 0.568 56.523 56.100 -0.241 0.000 0.933 16 R CB 1.537 31.716 30.300 -0.200 0.000 1.146 16 R HN 0.512 nan 8.270 nan 0.000 0.468 17 G N 1.638 110.252 108.800 -0.310 0.000 2.728 17 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.294 17 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.294 17 G C -1.725 172.832 174.900 -0.571 0.000 1.342 17 G CA -0.419 44.546 45.100 -0.225 0.000 0.866 17 G HN 0.534 nan 8.290 nan 0.000 0.534 18 Y N -1.281 119.079 120.300 0.099 0.000 2.327 18 Y HA 0.679 5.228 4.550 -0.001 0.000 0.325 18 Y C 0.417 176.358 175.900 0.067 0.000 0.999 18 Y CA -0.431 57.708 58.100 0.065 0.000 1.195 18 Y CB 2.030 40.525 38.460 0.058 0.000 1.132 18 Y HN 0.922 nan 8.280 nan 0.000 0.455 19 V N 1.972 121.961 119.914 0.125 0.000 3.204 19 V HA 0.813 4.933 4.120 -0.001 0.000 0.298 19 V C 0.375 176.508 176.094 0.065 0.000 1.328 19 V CA 0.081 62.424 62.300 0.071 0.000 1.035 19 V CB 1.631 33.460 31.823 0.010 0.000 1.095 19 V HN 1.024 nan 8.190 nan 0.000 0.442 20 G N 3.806 112.645 108.800 0.065 0.000 2.634 20 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.309 20 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.309 20 G C 0.883 175.853 174.900 0.115 0.000 1.265 20 G CA 1.297 46.452 45.100 0.092 0.000 0.998 20 G HN 1.155 nan 8.290 nan 0.000 0.551 21 N N 0.213 118.991 118.700 0.130 0.000 2.348 21 N HA -0.091 4.649 4.740 -0.001 0.000 0.185 21 N C 2.376 177.988 175.510 0.171 0.000 1.019 21 N CA 0.718 53.857 53.050 0.150 0.000 0.880 21 N CB -0.101 38.488 38.487 0.170 0.000 0.965 21 N HN 0.301 nan 8.380 nan 0.000 0.437 22 R N 0.294 120.885 120.500 0.152 0.000 2.148 22 R HA 0.042 4.381 4.340 -0.001 0.000 0.223 22 R C 1.690 178.183 176.300 0.321 0.000 1.088 22 R CA 0.622 56.822 56.100 0.166 0.000 0.985 22 R CB -0.186 30.089 30.300 -0.042 0.000 0.880 22 R HN 0.205 nan 8.270 nan 0.000 0.451 23 A N -0.067 122.906 122.820 0.255 0.000 2.147 23 A HA 0.249 4.569 4.320 -0.001 0.000 0.211 23 A C 1.921 179.605 177.584 0.166 0.000 1.160 23 A CA 0.942 53.125 52.037 0.243 0.000 0.781 23 A CB 0.128 19.237 19.000 0.183 0.000 0.842 23 A HN 0.259 nan 8.150 nan 0.000 0.475 24 A N -1.343 121.563 122.820 0.142 0.000 2.085 24 A HA 0.182 4.501 4.320 -0.001 0.000 0.208 24 A C 2.083 179.710 177.584 0.072 0.000 1.191 24 A CA 1.518 53.604 52.037 0.081 0.000 0.799 24 A CB -0.514 18.523 19.000 0.062 0.000 0.877 24 A HN 0.307 nan 8.150 nan 0.000 0.473 25 T N -0.446 114.188 114.554 0.134 0.000 2.732 25 T HA -0.072 4.277 4.350 -0.001 0.000 0.261 25 T C 1.645 176.432 174.700 0.144 0.000 1.040 25 T CA 1.518 63.696 62.100 0.129 0.000 1.145 25 T CB -0.435 68.530 68.868 0.163 0.000 0.866 25 T HN 0.395 nan 8.240 nan 0.000 0.427 26 F N 3.095 123.090 119.950 0.075 0.000 2.126 26 F HA -0.028 4.498 4.527 -0.001 0.000 0.299 26 F C -1.083 174.727 175.800 0.017 0.000 1.096 26 F CA 0.722 58.757 58.000 0.057 0.000 1.255 26 F CB -1.226 37.820 39.000 0.076 0.000 0.997 26 F HN 0.151 nan 8.300 nan 0.000 0.479 27 P HA -0.175 nan 4.420 nan 0.000 0.215 27 P C 2.156 179.320 177.300 -0.228 0.000 1.157 27 P CA 1.784 64.779 63.100 -0.175 0.000 0.863 27 P CB -0.097 31.566 31.700 -0.061 0.000 0.787 28 L N -1.015 120.100 121.223 -0.180 0.000 2.083 28 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 28 L C 2.616 179.462 176.870 -0.039 0.000 1.083 28 L CA 1.556 56.286 54.840 -0.184 0.000 0.752 28 L CB -0.812 41.116 42.059 -0.218 0.000 0.899 28 L HN 0.056 nan 8.230 nan 0.000 0.433 29 Q N -0.465 119.282 119.800 -0.088 0.000 2.020 29 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 29 Q C 2.336 178.242 176.000 -0.156 0.000 0.982 29 Q CA 2.014 57.770 55.803 -0.078 0.000 0.838 29 Q CB -0.323 28.381 28.738 -0.055 0.000 0.899 29 Q HN 0.573 nan 8.270 nan 0.000 0.423 30 V N -1.427 118.285 119.914 -0.336 0.000 2.594 30 V HA -0.151 3.968 4.120 -0.001 0.000 0.253 30 V C 1.763 177.748 176.094 -0.182 0.000 1.069 30 V CA 1.419 63.531 62.300 -0.314 0.000 1.082 30 V CB -0.598 30.926 31.823 -0.498 0.000 0.680 30 V HN 0.266 nan 8.190 nan 0.000 0.469 31 L N 1.114 122.248 121.223 -0.148 0.000 2.599 31 L HA 0.407 4.747 4.340 -0.001 0.000 0.230 31 L C 1.886 178.718 176.870 -0.064 0.000 1.141 31 L CA 0.811 55.590 54.840 -0.102 0.000 0.877 31 L CB -0.376 41.595 42.059 -0.147 0.000 1.009 31 L HN 0.675 nan 8.230 nan 0.000 0.447 32 G N -0.848 107.904 108.800 -0.081 0.000 2.159 32 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.227 32 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.227 32 G C 0.022 174.742 174.900 -0.300 0.000 0.986 32 G CA -0.599 44.382 45.100 -0.198 0.000 0.651 32 G HN 0.127 nan 8.290 nan 0.000 0.523 33 F N 0.949 120.795 119.950 -0.173 0.000 2.385 33 F HA 0.623 5.150 4.527 -0.001 0.000 0.336 33 F C 0.709 176.456 175.800 -0.088 0.000 1.100 33 F CA -1.094 56.813 58.000 -0.154 0.000 1.116 33 F CB 1.422 40.298 39.000 -0.206 0.000 1.166 33 F HN 0.026 nan 8.300 nan 0.000 0.511 34 E N 2.366 122.619 120.200 0.088 0.000 2.129 34 E HA 0.360 4.710 4.350 -0.001 0.000 0.283 34 E C -1.347 175.334 176.600 0.136 0.000 1.080 34 E CA -0.162 56.284 56.400 0.077 0.000 0.867 34 E CB 0.469 30.194 29.700 0.041 0.000 1.056 34 E HN 0.352 nan 8.360 nan 0.000 0.404 35 V N 4.971 124.955 119.914 0.118 0.000 2.370 35 V HA 0.280 4.399 4.120 -0.001 0.000 0.283 35 V C -0.487 175.685 176.094 0.130 0.000 1.023 35 V CA -0.905 61.469 62.300 0.124 0.000 0.857 35 V CB 1.530 33.405 31.823 0.087 0.000 0.985 35 V HN 0.601 nan 8.190 nan 0.000 0.443 36 D N 4.123 124.626 120.400 0.171 0.000 2.329 36 D HA 0.633 5.272 4.640 -0.001 0.000 0.232 36 D C 0.026 176.386 176.300 0.100 0.000 1.088 36 D CA 0.171 54.271 54.000 0.167 0.000 0.835 36 D CB 1.826 42.811 40.800 0.308 0.000 1.078 36 D HN 0.748 nan 8.370 nan 0.000 0.495 37 A N 2.477 125.345 122.820 0.081 0.000 2.287 37 A HA 0.541 4.861 4.320 -0.001 0.000 0.317 37 A C -0.498 177.120 177.584 0.057 0.000 1.220 37 A CA -0.665 51.412 52.037 0.067 0.000 0.835 37 A CB 0.848 19.892 19.000 0.073 0.000 1.180 37 A HN 0.367 nan 8.150 nan 0.000 0.500 38 V N 4.458 124.410 119.914 0.064 0.000 2.328 38 V HA 0.196 4.316 4.120 -0.001 0.000 0.278 38 V C -0.401 175.755 176.094 0.103 0.000 1.021 38 V CA -0.921 61.425 62.300 0.077 0.000 0.838 38 V CB 1.044 32.917 31.823 0.083 0.000 0.999 38 V HN 0.836 nan 8.190 nan 0.000 0.447 39 N N 3.221 121.968 118.700 0.078 0.000 2.406 39 N HA 0.091 4.830 4.740 -0.001 0.000 0.251 39 N C 1.334 176.904 175.510 0.100 0.000 1.069 39 N CA 0.098 53.202 53.050 0.090 0.000 0.947 39 N CB 1.795 40.306 38.487 0.039 0.000 1.111 39 N HN 0.781 nan 8.380 nan 0.000 0.497 40 S N 0.883 116.646 115.700 0.105 0.000 2.447 40 S HA -0.016 4.454 4.470 -0.001 0.000 0.233 40 S C 0.929 175.483 174.600 -0.077 0.000 1.006 40 S CA 0.525 58.725 58.200 -0.001 0.000 0.957 40 S CB -0.218 62.872 63.200 -0.183 0.000 0.773 40 S HN 0.438 nan 8.310 nan 0.000 0.507 41 V N -2.418 117.493 119.914 -0.006 0.000 3.258 41 V HA 0.666 4.785 4.120 -0.001 0.000 0.299 41 V C -1.689 174.385 176.094 -0.034 0.000 1.376 41 V CA -1.094 61.176 62.300 -0.051 0.000 1.063 41 V CB 1.835 33.692 31.823 0.057 0.000 1.103 41 V HN 0.236 nan 8.190 nan 0.000 0.451 42 Q N 1.096 120.765 119.800 -0.219 0.000 2.337 42 Q HA 0.651 4.990 4.340 -0.001 0.000 0.260 42 Q C -2.289 173.508 176.000 -0.338 0.000 0.982 42 Q CA -0.356 55.385 55.803 -0.104 0.000 0.734 42 Q CB 1.547 30.268 28.738 -0.029 0.000 1.272 42 Q HN 0.755 nan 8.270 nan 0.000 0.461 43 F N 0.173 120.129 119.950 0.010 0.000 2.594 43 F HA 0.326 4.852 4.527 -0.001 0.000 0.335 43 F C 1.601 177.369 175.800 -0.053 0.000 1.058 43 F CA -0.304 57.693 58.000 -0.005 0.000 0.981 43 F CB 1.912 40.894 39.000 -0.030 0.000 1.289 43 F HN 0.681 nan 8.300 nan 0.000 0.490 44 S N 0.151 115.963 115.700 0.186 0.000 2.428 44 S HA 0.013 4.482 4.470 -0.001 0.000 0.230 44 S C -0.010 174.519 174.600 -0.118 0.000 1.014 44 S CA 1.182 59.391 58.200 0.015 0.000 0.957 44 S CB -0.832 62.380 63.200 0.020 0.000 0.784 44 S HN 0.819 nan 8.310 nan 0.000 0.499 45 N N -0.677 117.951 118.700 -0.119 0.000 3.373 45 N HA 0.332 5.071 4.740 -0.001 0.000 0.275 45 N C -1.074 174.309 175.510 -0.211 0.000 1.489 45 N CA -0.796 52.059 53.050 -0.325 0.000 0.872 45 N CB 0.125 38.111 38.487 -0.836 0.000 1.555 45 N HN 0.386 nan 8.380 nan 0.000 0.500 46 H N -2.852 116.151 119.070 -0.113 0.000 2.509 46 H HA 0.435 4.991 4.556 -0.001 0.000 0.359 46 H C 0.918 176.129 175.328 -0.196 0.000 1.253 46 H CA 0.044 55.990 56.048 -0.169 0.000 1.373 46 H CB 0.385 30.095 29.762 -0.088 0.000 1.555 46 H HN 0.755 nan 8.280 nan 0.000 0.586 47 T N -2.445 111.915 114.554 -0.324 0.000 3.228 47 T HA 0.024 4.374 4.350 -0.001 0.000 0.261 47 T C 1.752 176.427 174.700 -0.042 0.000 1.171 47 T CA 0.360 62.048 62.100 -0.687 0.000 1.056 47 T CB -0.874 67.308 68.868 -1.142 0.000 0.938 47 T HN 0.784 nan 8.240 nan 0.000 0.539 48 G N -0.608 108.437 108.800 0.407 0.000 2.712 48 G HA2 0.186 4.145 3.960 -0.001 0.000 0.212 48 G HA3 0.186 4.145 3.960 -0.001 0.000 0.212 48 G C 0.064 175.018 174.900 0.089 0.000 1.142 48 G CA -0.351 44.902 45.100 0.254 0.000 0.789 48 G HN 0.558 nan 8.290 nan 0.000 0.535 49 Y N 0.552 120.874 120.300 0.037 0.000 2.295 49 Y HA 0.247 4.797 4.550 -0.001 0.000 0.331 49 Y C 1.952 177.924 175.900 0.119 0.000 1.311 49 Y CA -0.185 57.935 58.100 0.034 0.000 1.430 49 Y CB 1.372 39.823 38.460 -0.016 0.000 1.339 49 Y HN 0.009 nan 8.280 nan 0.000 0.552 50 S N -0.896 114.902 115.700 0.164 0.000 2.428 50 S HA -0.036 4.433 4.470 -0.001 0.000 0.230 50 S C -0.045 174.332 174.600 -0.372 0.000 1.014 50 S CA 0.724 58.857 58.200 -0.113 0.000 0.957 50 S CB -0.236 62.819 63.200 -0.242 0.000 0.784 50 S HN 0.517 nan 8.310 nan 0.000 0.499 51 H N -0.959 118.190 119.070 0.131 0.000 2.894 51 H HA 0.542 5.097 4.556 -0.001 0.000 0.368 51 H C -1.118 174.312 175.328 0.169 0.000 1.181 51 H CA -0.940 55.094 56.048 -0.023 0.000 1.146 51 H CB 1.760 31.498 29.762 -0.039 0.000 1.839 51 H HN 0.433 nan 8.280 nan 0.000 0.557 52 W N 0.378 121.738 121.300 0.100 0.000 3.700 52 W HA 0.587 5.247 4.660 0.000 0.000 0.279 52 W C -2.293 174.288 176.519 0.103 0.000 1.270 52 W CA -0.884 56.476 57.345 0.026 0.000 1.216 52 W CB 0.663 30.068 29.460 -0.093 0.000 1.292 52 W HN 0.362 nan 8.180 nan 0.000 0.557 53 K N 2.286 122.942 120.400 0.427 0.000 2.508 53 K HA 0.849 5.169 4.320 -0.001 0.000 0.260 53 K C -0.272 176.610 176.600 0.471 0.000 0.949 53 K CA -0.776 55.736 56.287 0.374 0.000 0.834 53 K CB 2.704 35.289 32.500 0.142 0.000 1.365 53 K HN 1.083 nan 8.250 nan 0.000 0.437 54 G N -0.432 108.512 108.800 0.241 0.000 2.317 54 G HA2 0.441 4.401 3.960 -0.001 0.000 0.293 54 G HA3 0.441 4.401 3.960 -0.001 0.000 0.293 54 G C -2.003 172.606 174.900 -0.484 0.000 1.287 54 G CA -0.483 44.419 45.100 -0.330 0.000 0.850 54 G HN 0.635 nan 8.290 nan 0.000 0.515 55 Q N -1.494 117.934 119.800 -0.621 0.000 2.413 55 Q HA 0.882 5.222 4.340 -0.001 0.000 0.276 55 Q C -0.292 175.481 176.000 -0.378 0.000 1.099 55 Q CA -0.416 55.176 55.803 -0.351 0.000 0.814 55 Q CB 2.041 30.672 28.738 -0.179 0.000 1.379 55 Q HN 2.118 nan 8.270 nan 0.000 0.436 56 V N -0.116 119.699 119.914 -0.165 0.000 2.769 56 V HA 0.824 4.943 4.120 -0.001 0.000 0.312 56 V C -0.377 175.687 176.094 -0.050 0.000 1.058 56 V CA -1.065 61.180 62.300 -0.093 0.000 0.952 56 V CB 1.549 33.372 31.823 0.000 0.000 1.019 56 V HN 0.861 nan 8.190 nan 0.000 0.445 57 L N 3.441 124.639 121.223 -0.043 0.000 2.295 57 L HA 0.544 4.884 4.340 -0.001 0.000 0.285 57 L C 0.046 176.982 176.870 0.110 0.000 1.035 57 L CA 0.081 54.948 54.840 0.046 0.000 0.806 57 L CB 1.412 43.536 42.059 0.109 0.000 1.214 57 L HN 1.000 nan 8.230 nan 0.000 0.426 58 N N 0.605 119.394 118.700 0.147 0.000 2.458 58 N HA 0.236 4.975 4.740 -0.001 0.000 0.271 58 N C 0.826 176.502 175.510 0.276 0.000 1.210 58 N CA -0.122 53.044 53.050 0.192 0.000 0.978 58 N CB 0.595 39.146 38.487 0.107 0.000 1.206 58 N HN 0.516 nan 8.380 nan 0.000 0.536 59 S N -1.089 114.759 115.700 0.247 0.000 2.420 59 S HA -0.226 4.243 4.470 -0.001 0.000 0.237 59 S C 0.863 175.470 174.600 0.012 0.000 1.023 59 S CA 1.186 59.435 58.200 0.081 0.000 0.991 59 S CB -0.499 62.715 63.200 0.023 0.000 0.792 59 S HN 0.605 nan 8.310 nan 0.000 0.488 60 D N 1.724 122.151 120.400 0.045 0.000 2.117 60 D HA -0.040 4.600 4.640 -0.001 0.000 0.198 60 D C 2.047 178.367 176.300 0.034 0.000 0.982 60 D CA 1.234 55.250 54.000 0.027 0.000 0.828 60 D CB -0.295 40.523 40.800 0.030 0.000 0.967 60 D HN 0.643 nan 8.370 nan 0.000 0.464 61 E N 0.274 120.511 120.200 0.061 0.000 2.106 61 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 61 E C 2.092 178.732 176.600 0.067 0.000 0.984 61 E CA 0.167 56.606 56.400 0.065 0.000 0.806 61 E CB -0.017 29.730 29.700 0.080 0.000 0.750 61 E HN 0.084 nan 8.360 nan 0.000 0.458 62 L N 1.426 122.691 121.223 0.070 0.000 2.046 62 L HA -0.254 4.085 4.340 -0.001 0.000 0.208 62 L C 2.436 179.298 176.870 -0.013 0.000 1.077 62 L CA 1.980 56.820 54.840 0.001 0.000 0.747 62 L CB -0.494 41.411 42.059 -0.257 0.000 0.896 62 L HN 0.021 nan 8.230 nan 0.000 0.432 63 Q N -0.222 119.564 119.800 -0.023 0.000 2.084 63 Q HA -0.244 4.095 4.340 -0.001 0.000 0.202 63 Q C 2.103 178.144 176.000 0.069 0.000 0.978 63 Q CA 2.177 57.994 55.803 0.024 0.000 0.844 63 Q CB -0.215 28.524 28.738 0.000 0.000 0.898 63 Q HN 0.670 nan 8.270 nan 0.000 0.426 64 E N -0.149 120.075 120.200 0.041 0.000 2.058 64 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 64 E C 2.024 178.642 176.600 0.029 0.000 0.997 64 E CA 1.474 57.891 56.400 0.029 0.000 0.801 64 E CB -0.173 29.540 29.700 0.022 0.000 0.746 64 E HN 0.398 nan 8.360 nan 0.000 0.450 65 L N -0.094 121.157 121.223 0.047 0.000 1.989 65 L HA -0.232 4.107 4.340 -0.001 0.000 0.211 65 L C 2.582 179.487 176.870 0.058 0.000 1.071 65 L CA 1.454 56.323 54.840 0.047 0.000 0.749 65 L CB -0.621 41.476 42.059 0.062 0.000 0.890 65 L HN 0.230 nan 8.230 nan 0.000 0.431 66 Y N 0.967 121.250 120.300 -0.028 0.000 2.207 66 Y HA -0.324 4.226 4.550 -0.001 0.000 0.287 66 Y C 2.346 178.235 175.900 -0.018 0.000 1.156 66 Y CA 1.793 59.877 58.100 -0.027 0.000 1.182 66 Y CB -0.367 38.059 38.460 -0.058 0.000 0.979 66 Y HN 0.216 nan 8.280 nan 0.000 0.521 67 D N -0.420 119.925 120.400 -0.090 0.000 2.144 67 D HA -0.143 4.496 4.640 -0.001 0.000 0.199 67 D C 2.354 178.543 176.300 -0.186 0.000 0.984 67 D CA 1.428 55.334 54.000 -0.158 0.000 0.834 67 D CB -0.666 40.109 40.800 -0.042 0.000 0.955 67 D HN 0.531 nan 8.370 nan 0.000 0.465 68 G N 0.536 109.262 108.800 -0.123 0.000 2.418 68 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 68 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 68 G C 1.870 176.683 174.900 -0.144 0.000 1.158 68 G CA 0.434 45.470 45.100 -0.107 0.000 0.771 68 G HN 0.302 nan 8.290 nan 0.000 0.545 69 L N 0.157 121.283 121.223 -0.163 0.000 2.083 69 L HA -0.029 4.311 4.340 -0.001 0.000 0.209 69 L C 2.779 179.508 176.870 -0.236 0.000 1.083 69 L CA 1.520 56.271 54.840 -0.149 0.000 0.752 69 L CB -0.352 41.660 42.059 -0.077 0.000 0.899 69 L HN 0.210 nan 8.230 nan 0.000 0.433 70 K N 0.906 121.074 120.400 -0.386 0.000 2.025 70 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 70 K C 2.183 178.579 176.600 -0.340 0.000 1.049 70 K CA 1.263 57.327 56.287 -0.370 0.000 0.933 70 K CB -0.102 32.121 32.500 -0.462 0.000 0.714 70 K HN 0.218 nan 8.250 nan 0.000 0.438 71 L N 1.232 122.272 121.223 -0.305 0.000 2.127 71 L HA -0.187 4.153 4.340 -0.001 0.000 0.211 71 L C 1.665 178.251 176.870 -0.473 0.000 1.089 71 L CA 0.962 55.605 54.840 -0.328 0.000 0.757 71 L CB -0.344 41.598 42.059 -0.195 0.000 0.899 71 L HN 0.261 nan 8.230 nan 0.000 0.434 72 N N -1.382 117.113 118.700 -0.341 0.000 2.336 72 N HA -0.046 4.693 4.740 -0.001 0.000 0.189 72 N C -0.089 175.319 175.510 -0.170 0.000 1.113 72 N CA 0.209 53.116 53.050 -0.238 0.000 0.858 72 N CB 0.094 38.514 38.487 -0.110 0.000 0.970 72 N HN 0.314 nan 8.380 nan 0.000 0.471 73 H N -1.284 117.746 119.070 -0.067 0.000 2.862 73 H HA -0.088 4.468 4.556 -0.001 0.000 0.290 73 H C 0.504 175.791 175.328 -0.069 0.000 1.211 73 H CA 0.879 56.890 56.048 -0.062 0.000 1.140 73 H CB -1.979 27.755 29.762 -0.047 0.000 1.341 73 H HN 0.162 nan 8.280 nan 0.000 0.392 74 V N -1.141 118.759 119.914 -0.022 0.000 2.940 74 V HA 0.168 4.288 4.120 -0.001 0.000 0.366 74 V C 1.120 177.153 176.094 -0.101 0.000 1.353 74 V CA 0.118 62.383 62.300 -0.059 0.000 1.232 74 V CB 0.672 32.463 31.823 -0.053 0.000 1.278 74 V HN 0.398 nan 8.190 nan 0.000 0.546 75 N N 0.565 119.235 118.700 -0.050 0.000 2.758 75 N HA 0.199 4.939 4.740 -0.001 0.000 0.293 75 N C -0.230 175.305 175.510 0.041 0.000 1.273 75 N CA -0.143 52.950 53.050 0.071 0.000 1.022 75 N CB 0.554 39.063 38.487 0.036 0.000 1.334 75 N HN 0.659 nan 8.380 nan 0.000 0.519 76 Q N 0.967 120.626 119.800 -0.236 0.000 2.372 76 Q HA 0.414 4.754 4.340 -0.001 0.000 0.259 76 Q C -1.372 174.364 176.000 -0.440 0.000 0.993 76 Q CA -0.317 55.375 55.803 -0.185 0.000 0.854 76 Q CB 1.104 29.758 28.738 -0.140 0.000 1.231 76 Q HN 0.343 nan 8.270 nan 0.000 0.462 77 Y N -0.083 120.251 120.300 0.057 0.000 2.602 77 Y HA 0.346 4.895 4.550 -0.001 0.000 0.342 77 Y C 0.514 176.445 175.900 0.052 0.000 1.029 77 Y CA -0.805 57.337 58.100 0.070 0.000 1.080 77 Y CB 1.874 40.384 38.460 0.084 0.000 1.284 77 Y HN 0.549 nan 8.280 nan 0.000 0.485 78 D N -0.250 120.300 120.400 0.249 0.000 2.422 78 D HA 0.064 4.704 4.640 -0.001 0.000 0.218 78 D C -0.825 175.439 176.300 -0.059 0.000 1.047 78 D CA 1.017 55.075 54.000 0.097 0.000 0.885 78 D CB 0.783 41.689 40.800 0.177 0.000 1.035 78 D HN 0.346 nan 8.370 nan 0.000 0.502 79 Y N -0.195 120.217 120.300 0.188 0.000 2.534 79 Y HA 0.428 4.978 4.550 -0.001 0.000 0.345 79 Y C -0.441 175.522 175.900 0.104 0.000 1.031 79 Y CA -0.955 57.231 58.100 0.144 0.000 1.022 79 Y CB 2.341 40.864 38.460 0.106 0.000 1.292 79 Y HN -0.414 nan 8.280 nan 0.000 0.459 80 V N 3.664 123.732 119.914 0.257 0.000 2.656 80 V HA 0.570 4.690 4.120 -0.001 0.000 0.307 80 V C -1.405 174.849 176.094 0.267 0.000 1.051 80 V CA -0.727 61.640 62.300 0.112 0.000 0.893 80 V CB 2.109 33.869 31.823 -0.104 0.000 0.999 80 V HN 0.534 nan 8.190 nan 0.000 0.426 81 L N 5.199 126.532 121.223 0.183 0.000 2.439 81 L HA 0.890 5.230 4.340 -0.001 0.000 0.270 81 L C -0.155 176.840 176.870 0.207 0.000 0.972 81 L CA 0.315 55.283 54.840 0.215 0.000 0.836 81 L CB 2.150 44.273 42.059 0.107 0.000 1.255 81 L HN 0.880 nan 8.230 nan 0.000 0.404 82 T N 1.125 115.850 114.554 0.286 0.000 2.916 82 T HA 0.987 5.336 4.350 -0.001 0.000 0.292 82 T C -0.133 174.695 174.700 0.213 0.000 1.064 82 T CA -0.093 62.161 62.100 0.256 0.000 1.011 82 T CB 1.880 70.943 68.868 0.325 0.000 1.152 82 T HN 0.837 nan 8.240 nan 0.000 0.510 83 G N -0.236 108.691 108.800 0.212 0.000 3.321 83 G HA2 0.423 4.383 3.960 -0.001 0.000 0.169 83 G HA3 0.423 4.383 3.960 -0.001 0.000 0.169 83 G C -1.175 173.864 174.900 0.232 0.000 1.153 83 G CA -0.889 44.327 45.100 0.194 0.000 1.007 83 G HN 0.834 nan 8.290 nan 0.000 0.668 84 Y N 1.791 122.155 120.300 0.106 0.000 2.811 84 Y HA 0.395 4.944 4.550 -0.001 0.000 0.334 84 Y C -0.179 175.775 175.900 0.091 0.000 1.247 84 Y CA 1.242 59.399 58.100 0.095 0.000 1.526 84 Y CB 0.526 39.007 38.460 0.036 0.000 1.284 84 Y HN 0.366 nan 8.280 nan 0.000 0.586 85 T N 6.576 120.889 114.554 -0.401 0.000 3.097 85 T HA 0.302 4.652 4.350 -0.001 0.000 0.332 85 T C -0.373 174.050 174.700 -0.460 0.000 1.269 85 T CA -0.954 61.000 62.100 -0.244 0.000 1.076 85 T CB 1.314 70.165 68.868 -0.028 0.000 1.209 85 T HN 0.693 nan 8.240 nan 0.000 0.474 86 R N 0.239 120.576 120.500 -0.273 0.000 2.596 86 R HA 0.464 4.803 4.340 -0.001 0.000 0.369 86 R C -0.615 175.636 176.300 -0.083 0.000 1.042 86 R CA -0.532 55.448 56.100 -0.199 0.000 1.120 86 R CB 0.374 30.610 30.300 -0.106 0.000 1.353 86 R HN 0.373 nan 8.270 nan 0.000 0.564 87 D N 1.640 122.002 120.400 -0.064 0.000 2.505 87 D HA 0.098 4.737 4.640 -0.001 0.000 0.250 87 D C 0.603 176.917 176.300 0.023 0.000 1.164 87 D CA -0.857 53.144 54.000 0.001 0.000 0.870 87 D CB 1.636 42.452 40.800 0.027 0.000 1.160 87 D HN 0.243 nan 8.370 nan 0.000 0.549 88 K N 1.704 122.098 120.400 -0.009 0.000 2.209 88 K HA -0.137 4.182 4.320 -0.001 0.000 0.204 88 K C 1.485 178.081 176.600 -0.007 0.000 1.048 88 K CA 1.074 57.337 56.287 -0.039 0.000 0.940 88 K CB -0.017 32.457 32.500 -0.043 0.000 0.729 88 K HN 0.173 nan 8.250 nan 0.000 0.451 89 S N 0.036 115.756 115.700 0.035 0.000 2.383 89 S HA -0.108 4.361 4.470 -0.001 0.000 0.227 89 S C 1.562 176.194 174.600 0.054 0.000 1.026 89 S CA 0.584 58.805 58.200 0.036 0.000 0.981 89 S CB -0.391 62.840 63.200 0.051 0.000 0.818 89 S HN 0.496 nan 8.310 nan 0.000 0.472 90 F N 1.434 121.356 119.950 -0.047 0.000 2.113 90 F HA 0.033 4.559 4.527 -0.001 0.000 0.297 90 F C 1.858 177.619 175.800 -0.064 0.000 1.103 90 F CA 1.148 59.122 58.000 -0.043 0.000 1.248 90 F CB -0.419 38.566 39.000 -0.026 0.000 0.999 90 F HN 0.247 nan 8.300 nan 0.000 0.475 91 L N 0.634 121.932 121.223 0.125 0.000 2.042 91 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 91 L C 2.433 179.249 176.870 -0.090 0.000 1.076 91 L CA 2.065 56.902 54.840 -0.006 0.000 0.749 91 L CB -1.336 40.646 42.059 -0.127 0.000 0.893 91 L HN 0.168 nan 8.230 nan 0.000 0.432 92 A N -1.264 121.503 122.820 -0.089 0.000 1.930 92 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 92 A C 2.282 179.785 177.584 -0.134 0.000 1.175 92 A CA 1.954 53.935 52.037 -0.094 0.000 0.627 92 A CB -0.630 18.329 19.000 -0.069 0.000 0.815 92 A HN 0.511 nan 8.150 nan 0.000 0.443 93 M N -0.178 119.310 119.600 -0.186 0.000 2.175 93 M HA -0.054 4.425 4.480 -0.001 0.000 0.264 93 M C 1.830 177.943 176.300 -0.312 0.000 1.063 93 M CA 1.569 56.715 55.300 -0.256 0.000 1.119 93 M CB -0.581 31.814 32.600 -0.343 0.000 1.377 93 M HN 0.103 nan 8.290 nan 0.000 0.415 94 V N -0.826 118.896 119.914 -0.320 0.000 2.295 94 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 94 V C 2.353 178.286 176.094 -0.268 0.000 1.049 94 V CA 1.773 63.891 62.300 -0.302 0.000 1.024 94 V CB -0.871 30.840 31.823 -0.185 0.000 0.648 94 V HN 0.385 nan 8.190 nan 0.000 0.447 95 V N 0.215 120.023 119.914 -0.177 0.000 2.392 95 V HA -0.267 3.853 4.120 -0.001 0.000 0.249 95 V C 2.273 178.269 176.094 -0.162 0.000 1.059 95 V CA 2.151 64.369 62.300 -0.135 0.000 1.051 95 V CB -0.765 31.024 31.823 -0.056 0.000 0.658 95 V HN 0.556 nan 8.190 nan 0.000 0.455 96 D N 0.171 120.467 120.400 -0.174 0.000 2.097 96 D HA -0.127 4.512 4.640 -0.001 0.000 0.195 96 D C 2.095 178.254 176.300 -0.236 0.000 0.989 96 D CA 1.397 55.297 54.000 -0.167 0.000 0.827 96 D CB -0.237 40.470 40.800 -0.156 0.000 0.966 96 D HN 0.395 nan 8.370 nan 0.000 0.456 97 I N 0.521 120.872 120.570 -0.366 0.000 2.163 97 I HA -0.235 3.935 4.170 -0.001 0.000 0.243 97 I C 2.406 178.296 176.117 -0.378 0.000 1.085 97 I CA 0.669 61.636 61.300 -0.556 0.000 1.347 97 I CB -0.228 37.332 38.000 -0.732 0.000 1.044 97 I HN -0.095 nan 8.210 nan 0.000 0.408 98 V N 0.465 120.175 119.914 -0.340 0.000 2.295 98 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 98 V C 2.436 178.436 176.094 -0.157 0.000 1.049 98 V CA 1.795 63.916 62.300 -0.299 0.000 1.024 98 V CB -0.794 30.757 31.823 -0.454 0.000 0.648 98 V HN 0.470 nan 8.190 nan 0.000 0.447 99 Q N -0.230 119.494 119.800 -0.126 0.000 2.061 99 Q HA -0.294 4.046 4.340 -0.001 0.000 0.204 99 Q C 2.389 178.366 176.000 -0.038 0.000 0.984 99 Q CA 2.103 57.870 55.803 -0.060 0.000 0.846 99 Q CB -0.253 28.455 28.738 -0.050 0.000 0.902 99 Q HN 0.731 nan 8.270 nan 0.000 0.421 100 E N 0.661 120.830 120.200 -0.052 0.000 2.118 100 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 100 E C 1.979 178.605 176.600 0.043 0.000 0.992 100 E CA 0.747 57.149 56.400 0.004 0.000 0.804 100 E CB 0.001 29.714 29.700 0.021 0.000 0.741 100 E HN 0.307 nan 8.360 nan 0.000 0.458 101 L N 0.399 121.638 121.223 0.026 0.000 2.056 101 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 101 L C 2.492 179.394 176.870 0.053 0.000 1.078 101 L CA 1.092 55.978 54.840 0.078 0.000 0.749 101 L CB -0.239 41.865 42.059 0.075 0.000 0.901 101 L HN 0.029 nan 8.230 nan 0.000 0.433 102 K N -0.442 119.969 120.400 0.019 0.000 2.442 102 K HA -0.156 4.164 4.320 -0.001 0.000 0.198 102 K C 2.068 178.682 176.600 0.025 0.000 1.042 102 K CA 0.633 56.932 56.287 0.021 0.000 0.958 102 K CB 0.056 32.565 32.500 0.015 0.000 0.766 102 K HN 0.389 nan 8.250 nan 0.000 0.474 103 Q N 0.485 120.302 119.800 0.028 0.000 2.049 103 Q HA -0.129 4.211 4.340 -0.001 0.000 0.198 103 Q C 1.865 177.884 176.000 0.032 0.000 0.971 103 Q CA 1.302 57.122 55.803 0.028 0.000 0.833 103 Q CB 0.198 28.954 28.738 0.030 0.000 0.896 103 Q HN 0.452 nan 8.270 nan 0.000 0.434 104 Q N -0.085 119.740 119.800 0.043 0.000 2.245 104 Q HA -0.038 4.301 4.340 -0.001 0.000 0.201 104 Q C 0.405 176.424 176.000 0.031 0.000 0.955 104 Q CA 0.511 56.338 55.803 0.039 0.000 0.870 104 Q CB 0.193 28.961 28.738 0.051 0.000 0.945 104 Q HN 0.026 nan 8.270 nan 0.000 0.461 105 N N 0.345 119.066 118.700 0.035 0.000 2.690 105 N HA 0.122 4.861 4.740 -0.001 0.000 0.255 105 N C -2.274 173.248 175.510 0.020 0.000 1.195 105 N CA -2.000 51.066 53.050 0.026 0.000 0.790 105 N CB 1.243 39.749 38.487 0.032 0.000 1.216 105 N HN -0.194 nan 8.380 nan 0.000 0.528 106 P HA -0.124 nan 4.420 nan 0.000 0.226 106 P C 0.713 178.019 177.300 0.009 0.000 1.146 106 P CA 0.820 63.929 63.100 0.015 0.000 0.773 106 P CB 0.463 32.172 31.700 0.014 0.000 0.772 107 R N -0.704 119.797 120.500 0.001 0.000 2.297 107 R HA 0.170 4.510 4.340 -0.001 0.000 0.197 107 R C 1.134 177.404 176.300 -0.049 0.000 0.943 107 R CA -0.446 55.645 56.100 -0.013 0.000 1.038 107 R CB -0.424 29.870 30.300 -0.009 0.000 0.957 107 R HN 0.280 nan 8.270 nan 0.000 0.484 108 L N 1.794 122.996 121.223 -0.036 0.000 2.490 108 L HA 0.035 4.374 4.340 -0.001 0.000 0.274 108 L C -0.546 176.275 176.870 -0.082 0.000 1.201 108 L CA 0.099 54.899 54.840 -0.067 0.000 0.869 108 L CB 0.767 42.830 42.059 0.006 0.000 1.123 108 L HN -0.258 nan 8.230 nan 0.000 0.484 109 V N 6.115 125.905 119.914 -0.208 0.000 2.398 109 V HA 0.220 4.339 4.120 -0.001 0.000 0.286 109 V C -0.628 175.544 176.094 0.130 0.000 1.026 109 V CA -0.401 61.842 62.300 -0.096 0.000 0.868 109 V CB 1.273 32.944 31.823 -0.254 0.000 0.982 109 V HN 0.649 nan 8.190 nan 0.000 0.443 110 Y N 4.718 125.040 120.300 0.037 0.000 2.369 110 Y HA 0.625 5.174 4.550 -0.001 0.000 0.337 110 Y C -0.465 175.493 175.900 0.097 0.000 0.961 110 Y CA -0.925 57.217 58.100 0.070 0.000 1.186 110 Y CB 1.544 40.028 38.460 0.040 0.000 1.139 110 Y HN 0.428 nan 8.280 nan 0.000 0.494 111 V N 7.084 127.128 119.914 0.216 0.000 2.364 111 V HA 0.202 4.321 4.120 -0.001 0.000 0.272 111 V C -0.323 175.675 176.094 -0.159 0.000 1.036 111 V CA -0.595 61.705 62.300 0.001 0.000 0.880 111 V CB 0.844 32.732 31.823 0.109 0.000 0.991 111 V HN 0.904 nan 8.190 nan 0.000 0.460 112 C N 4.688 123.782 119.300 -0.344 0.000 2.441 112 C HA 0.668 5.127 4.460 -0.001 0.000 0.318 112 C C -0.620 174.290 174.990 -0.134 0.000 1.222 112 C CA -0.541 58.312 59.018 -0.275 0.000 1.474 112 C CB 1.064 28.496 27.740 -0.513 0.000 2.125 112 C HN 0.944 nan 8.230 nan 0.000 0.479 113 D N 6.579 126.953 120.400 -0.044 0.000 2.472 113 D HA 0.383 5.023 4.640 -0.001 0.000 0.234 113 D C -2.156 174.083 176.300 -0.103 0.000 1.088 113 D CA -1.859 52.114 54.000 -0.044 0.000 0.882 113 D CB 1.348 42.170 40.800 0.036 0.000 1.037 113 D HN 0.483 nan 8.370 nan 0.000 0.520 114 P HA 0.038 nan 4.420 nan 0.000 0.249 114 P C -0.223 176.842 177.300 -0.393 0.000 1.737 114 P CA -0.314 62.371 63.100 -0.691 0.000 1.128 114 P CB 0.157 31.314 31.700 -0.906 0.000 1.942 115 V N 4.875 124.725 119.914 -0.107 0.000 2.521 115 V HA 0.152 4.271 4.120 -0.001 0.000 0.286 115 V C 0.882 177.022 176.094 0.076 0.000 1.034 115 V CA 0.773 63.099 62.300 0.043 0.000 1.045 115 V CB -0.130 31.812 31.823 0.199 0.000 0.974 115 V HN 0.450 nan 8.190 nan 0.000 0.480 116 M N 3.502 123.179 119.600 0.128 0.000 2.520 116 M HA 0.754 5.233 4.480 -0.001 0.000 0.283 116 M C 0.153 176.634 176.300 0.302 0.000 1.237 116 M CA -0.156 55.260 55.300 0.194 0.000 0.885 116 M CB 2.660 35.351 32.600 0.151 0.000 1.727 116 M HN 0.905 nan 8.290 nan 0.000 0.468 117 G N 1.407 110.390 108.800 0.305 0.000 2.422 117 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.607 117 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.607 117 G C -0.928 174.077 174.900 0.175 0.000 1.270 117 G CA -0.136 45.103 45.100 0.231 0.000 0.992 117 G HN 0.923 nan 8.290 nan 0.000 0.499 118 D N 0.291 120.736 120.400 0.075 0.000 2.413 118 D HA 0.139 4.778 4.640 -0.001 0.000 0.237 118 D C 0.808 177.131 176.300 0.037 0.000 1.171 118 D CA 0.165 54.214 54.000 0.081 0.000 0.839 118 D CB -0.122 40.695 40.800 0.027 0.000 0.950 118 D HN 0.659 nan 8.370 nan 0.000 0.499 119 Q N 0.517 120.350 119.800 0.054 0.000 2.432 119 Q HA 0.153 4.492 4.340 -0.001 0.000 0.264 119 Q C 0.005 175.941 176.000 -0.108 0.000 1.035 119 Q CA 0.144 55.941 55.803 -0.009 0.000 0.908 119 Q CB 0.865 29.628 28.738 0.042 0.000 1.280 119 Q HN 0.125 nan 8.270 nan 0.000 0.455 120 R N 1.813 122.212 120.500 -0.169 0.000 2.340 120 R HA 0.184 4.523 4.340 -0.001 0.000 0.300 120 R C -0.450 175.623 176.300 -0.379 0.000 1.069 120 R CA -0.002 55.940 56.100 -0.264 0.000 0.984 120 R CB 0.442 30.601 30.300 -0.236 0.000 1.003 120 R HN 0.713 nan 8.270 nan 0.000 0.459 121 N N -0.730 117.658 118.700 -0.519 0.000 3.343 121 N HA 0.392 5.132 4.740 -0.001 0.000 0.330 121 N C -0.134 175.080 175.510 -0.494 0.000 1.560 121 N CA -1.014 51.652 53.050 -0.640 0.000 0.752 121 N CB 0.851 38.537 38.487 -1.335 0.000 1.863 121 N HN 0.341 nan 8.380 nan 0.000 0.636 122 G N -1.657 106.897 108.800 -0.410 0.000 3.899 122 G HA2 0.192 4.152 3.960 -0.001 0.000 0.293 122 G HA3 0.192 4.152 3.960 -0.001 0.000 0.293 122 G C -0.493 174.298 174.900 -0.181 0.000 1.054 122 G CA -0.298 44.655 45.100 -0.245 0.000 0.846 122 G HN 0.552 nan 8.290 nan 0.000 0.525 123 E N 0.370 120.340 120.200 -0.383 0.000 2.736 123 E HA 0.259 4.608 4.350 -0.001 0.000 0.208 123 E C 1.441 177.694 176.600 -0.579 0.000 0.996 123 E CA -0.198 56.129 56.400 -0.123 0.000 1.104 123 E CB 0.666 30.431 29.700 0.107 0.000 1.111 123 E HN 0.296 nan 8.360 nan 0.000 0.455 124 G N 1.570 109.449 108.800 -1.535 0.000 2.256 124 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.279 124 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.279 124 G C 0.445 175.103 174.900 -0.403 0.000 0.998 124 G CA 0.671 45.007 45.100 -1.273 0.000 0.720 124 G HN 0.482 nan 8.290 nan 0.000 0.521 125 A N -0.684 121.894 122.820 -0.403 0.000 2.304 125 A HA 0.809 5.129 4.320 -0.001 0.000 0.301 125 A C 1.123 178.571 177.584 -0.227 0.000 1.132 125 A CA -0.185 51.727 52.037 -0.210 0.000 0.819 125 A CB 0.525 19.474 19.000 -0.086 0.000 1.094 125 A HN 0.154 nan 8.150 nan 0.000 0.492 126 M N 0.428 119.925 119.600 -0.172 0.000 2.509 126 M HA 0.184 4.664 4.480 -0.001 0.000 0.250 126 M C -0.560 175.777 176.300 0.062 0.000 1.132 126 M CA 0.909 56.193 55.300 -0.025 0.000 1.080 126 M CB -1.041 31.642 32.600 0.138 0.000 1.408 126 M HN 0.809 nan 8.290 nan 0.000 0.484 127 Y N -3.980 116.378 120.300 0.097 0.000 2.774 127 Y HA 0.558 5.107 4.550 -0.001 0.000 0.346 127 Y C -1.421 174.560 175.900 0.136 0.000 1.222 127 Y CA -2.090 56.077 58.100 0.112 0.000 1.088 127 Y CB 0.401 38.906 38.460 0.076 0.000 1.354 127 Y HN -0.326 nan 8.280 nan 0.000 0.455 128 V N 2.827 122.967 119.914 0.377 0.000 2.370 128 V HA 0.480 4.599 4.120 -0.001 0.000 0.283 128 V C -2.292 173.994 176.094 0.320 0.000 1.023 128 V CA -1.945 60.486 62.300 0.219 0.000 0.857 128 V CB 1.132 33.012 31.823 0.095 0.000 0.985 128 V HN 0.633 nan 8.190 nan 0.000 0.443 129 P HA 0.040 nan 4.420 nan 0.000 0.264 129 P C 0.428 177.805 177.300 0.128 0.000 1.183 129 P CA 0.081 63.320 63.100 0.232 0.000 0.763 129 P CB 0.528 32.327 31.700 0.166 0.000 0.807 130 D N 1.938 122.394 120.400 0.093 0.000 2.218 130 D HA -0.165 4.474 4.640 -0.001 0.000 0.204 130 D C 1.020 177.349 176.300 0.047 0.000 0.976 130 D CA 1.155 55.194 54.000 0.066 0.000 0.853 130 D CB -0.359 40.466 40.800 0.042 0.000 0.939 130 D HN 0.567 nan 8.370 nan 0.000 0.481 131 D N 0.488 120.912 120.400 0.041 0.000 2.390 131 D HA -0.114 4.526 4.640 -0.001 0.000 0.235 131 D C 1.773 178.072 176.300 -0.002 0.000 1.040 131 D CA 0.077 54.089 54.000 0.020 0.000 0.923 131 D CB -0.138 40.674 40.800 0.020 0.000 0.886 131 D HN 0.196 nan 8.370 nan 0.000 0.532 132 L N -0.278 120.945 121.223 0.000 0.000 2.253 132 L HA 0.067 4.407 4.340 -0.001 0.000 0.205 132 L C 2.177 179.035 176.870 -0.019 0.000 1.078 132 L CA 0.235 55.038 54.840 -0.062 0.000 0.805 132 L CB -0.487 41.526 42.059 -0.078 0.000 0.963 132 L HN 0.016 nan 8.230 nan 0.000 0.459 133 L N 1.431 122.692 121.223 0.065 0.000 2.034 133 L HA -0.178 4.161 4.340 -0.001 0.000 0.217 133 L C -0.619 176.294 176.870 0.071 0.000 1.077 133 L CA 2.406 57.306 54.840 0.099 0.000 0.769 133 L CB -1.689 40.399 42.059 0.047 0.000 0.890 133 L HN 0.189 nan 8.230 nan 0.000 0.435 134 P HA -0.104 nan 4.420 nan 0.000 0.220 134 P C 1.952 179.258 177.300 0.011 0.000 1.148 134 P CA 1.382 64.493 63.100 0.018 0.000 0.803 134 P CB -0.026 31.678 31.700 0.007 0.000 0.782 135 V N -1.270 118.627 119.914 -0.027 0.000 2.379 135 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 135 V C 2.538 178.616 176.094 -0.027 0.000 1.044 135 V CA 1.534 63.794 62.300 -0.067 0.000 1.036 135 V CB -1.503 30.222 31.823 -0.163 0.000 0.664 135 V HN 0.012 nan 8.190 nan 0.000 0.453 136 Y N 0.272 120.572 120.300 0.001 0.000 2.145 136 Y HA -0.261 4.288 4.550 -0.001 0.000 0.286 136 Y C 2.913 178.808 175.900 -0.009 0.000 1.145 136 Y CA 1.914 60.013 58.100 -0.002 0.000 1.148 136 Y CB -0.075 38.374 38.460 -0.019 0.000 0.981 136 Y HN 0.063 nan 8.280 nan 0.000 0.507 137 R N 0.447 121.045 120.500 0.164 0.000 2.073 137 R HA -0.182 4.157 4.340 -0.001 0.000 0.234 137 R C 1.692 178.025 176.300 0.056 0.000 1.134 137 R CA 2.128 58.275 56.100 0.078 0.000 0.952 137 R CB -0.068 30.260 30.300 0.046 0.000 0.850 137 R HN 0.383 nan 8.270 nan 0.000 0.433 138 E N -1.319 118.910 120.200 0.048 0.000 2.364 138 E HA 0.002 4.351 4.350 -0.001 0.000 0.196 138 E C 1.417 178.039 176.600 0.036 0.000 0.990 138 E CA 0.523 56.944 56.400 0.034 0.000 0.886 138 E CB 0.588 30.300 29.700 0.020 0.000 0.866 138 E HN 0.244 nan 8.360 nan 0.000 0.493 139 K N -0.231 120.195 120.400 0.044 0.000 2.344 139 K HA 0.118 4.438 4.320 -0.001 0.000 0.200 139 K C 1.955 178.607 176.600 0.085 0.000 1.132 139 K CA 0.270 56.583 56.287 0.043 0.000 0.935 139 K CB 0.564 33.071 32.500 0.012 0.000 1.089 139 K HN -0.119 nan 8.250 nan 0.000 0.496 140 V N 1.591 121.583 119.914 0.131 0.000 2.239 140 V HA -0.192 3.927 4.120 -0.001 0.000 0.242 140 V C 2.292 178.493 176.094 0.178 0.000 1.038 140 V CA 1.418 63.852 62.300 0.225 0.000 1.002 140 V CB -0.442 31.610 31.823 0.381 0.000 0.641 140 V HN -0.015 nan 8.190 nan 0.000 0.449 141 V N 0.609 120.597 119.914 0.124 0.000 2.317 141 V HA -0.213 3.907 4.120 -0.001 0.000 0.251 141 V C 0.089 176.207 176.094 0.041 0.000 1.065 141 V CA 2.687 65.009 62.300 0.037 0.000 1.049 141 V CB -2.031 29.799 31.823 0.012 0.000 0.651 141 V HN 0.490 nan 8.190 nan 0.000 0.450 142 P HA -0.112 nan 4.420 nan 0.000 0.219 142 P C 1.586 178.930 177.300 0.073 0.000 1.146 142 P CA 1.532 64.665 63.100 0.055 0.000 0.808 142 P CB 0.005 31.735 31.700 0.050 0.000 0.779 143 V N -3.478 116.505 119.914 0.115 0.000 3.578 143 V HA 0.521 4.641 4.120 -0.001 0.000 0.290 143 V C 0.517 176.758 176.094 0.244 0.000 1.376 143 V CA 0.009 62.405 62.300 0.161 0.000 1.083 143 V CB -0.736 31.181 31.823 0.157 0.000 0.911 143 V HN -0.084 nan 8.190 nan 0.000 0.433 144 A N 0.262 123.151 122.820 0.116 0.000 2.354 144 A HA 0.496 4.816 4.320 -0.001 0.000 0.269 144 A C 0.662 178.223 177.584 -0.038 0.000 1.109 144 A CA 0.114 52.089 52.037 -0.103 0.000 0.800 144 A CB 0.384 19.189 19.000 -0.325 0.000 1.045 144 A HN 0.495 nan 8.150 nan 0.000 0.489 145 D N 0.895 121.276 120.400 -0.031 0.000 2.324 145 D HA 0.176 4.815 4.640 -0.001 0.000 0.212 145 D C -0.018 176.291 176.300 0.015 0.000 0.984 145 D CA 1.170 55.186 54.000 0.027 0.000 0.885 145 D CB 0.428 41.271 40.800 0.071 0.000 0.996 145 D HN 0.524 nan 8.370 nan 0.000 0.505 146 I N 2.045 122.598 120.570 -0.029 0.000 2.534 146 I HA 0.315 4.484 4.170 -0.001 0.000 0.288 146 I C -0.663 175.407 176.117 -0.078 0.000 1.077 146 I CA -0.843 60.452 61.300 -0.008 0.000 1.051 146 I CB 2.477 40.510 38.000 0.054 0.000 1.234 146 I HN -0.183 nan 8.210 nan 0.000 0.425 147 I N 2.244 122.771 120.570 -0.073 0.000 2.689 147 I HA 0.656 4.825 4.170 -0.001 0.000 0.299 147 I C -0.029 176.057 176.117 -0.052 0.000 1.059 147 I CA -0.467 60.770 61.300 -0.105 0.000 1.055 147 I CB 2.399 40.311 38.000 -0.148 0.000 1.243 147 I HN 0.571 nan 8.210 nan 0.000 0.425 148 T N 1.467 115.993 114.554 -0.046 0.000 3.514 148 T HA 0.471 4.820 4.350 -0.001 0.000 0.259 148 T C -2.467 172.185 174.700 -0.080 0.000 1.466 148 T CA -1.496 60.595 62.100 -0.016 0.000 1.562 148 T CB 0.022 68.947 68.868 0.094 0.000 0.924 148 T HN 0.530 nan 8.240 nan 0.000 0.678 149 P HA 0.290 nan 4.420 nan 0.000 0.276 149 P C -0.494 176.746 177.300 -0.100 0.000 1.244 149 P CA -0.410 62.619 63.100 -0.117 0.000 0.801 149 P CB 0.996 32.612 31.700 -0.140 0.000 1.006 150 N N 0.071 118.728 118.700 -0.071 0.000 2.448 150 N HA 0.074 4.813 4.740 -0.001 0.000 0.274 150 N C 1.240 176.736 175.510 -0.024 0.000 1.239 150 N CA -0.578 52.442 53.050 -0.050 0.000 0.982 150 N CB -0.161 38.321 38.487 -0.009 0.000 1.199 150 N HN 0.446 nan 8.380 nan 0.000 0.576 151 Q N -1.093 118.705 119.800 -0.002 0.000 2.077 151 Q HA -0.205 4.134 4.340 -0.001 0.000 0.206 151 Q C 1.464 177.485 176.000 0.036 0.000 0.989 151 Q CA 1.593 57.401 55.803 0.007 0.000 0.853 151 Q CB -0.277 28.470 28.738 0.016 0.000 0.907 151 Q HN 0.657 nan 8.270 nan 0.000 0.418 152 F N 1.534 121.452 119.950 -0.055 0.000 2.120 152 F HA -0.218 4.309 4.527 -0.001 0.000 0.300 152 F C 1.755 177.528 175.800 -0.045 0.000 1.095 152 F CA 2.131 60.103 58.000 -0.045 0.000 1.249 152 F CB -0.116 38.862 39.000 -0.037 0.000 0.995 152 F HN 0.163 nan 8.300 nan 0.000 0.480 153 E N -0.029 120.070 120.200 -0.168 0.000 2.107 153 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 153 E C 2.383 178.839 176.600 -0.240 0.000 0.982 153 E CA 0.931 57.170 56.400 -0.267 0.000 0.809 153 E CB -0.437 29.178 29.700 -0.143 0.000 0.756 153 E HN 0.466 nan 8.360 nan 0.000 0.459 154 A N 1.485 124.208 122.820 -0.163 0.000 1.933 154 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 154 A C 1.916 179.418 177.584 -0.136 0.000 1.175 154 A CA 1.535 53.492 52.037 -0.133 0.000 0.628 154 A CB -0.390 18.555 19.000 -0.093 0.000 0.814 154 A HN 0.175 nan 8.150 nan 0.000 0.444 155 E N -0.091 120.014 120.200 -0.158 0.000 2.047 155 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 155 E C 1.987 178.480 176.600 -0.180 0.000 0.987 155 E CA 1.171 57.486 56.400 -0.142 0.000 0.799 155 E CB -0.335 29.291 29.700 -0.125 0.000 0.752 155 E HN 0.631 nan 8.360 nan 0.000 0.449 156 L N 0.793 121.834 121.223 -0.303 0.000 2.042 156 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 156 L C 2.539 179.319 176.870 -0.149 0.000 1.076 156 L CA 0.980 55.663 54.840 -0.262 0.000 0.749 156 L CB -0.485 41.346 42.059 -0.381 0.000 0.893 156 L HN 0.166 nan 8.230 nan 0.000 0.432 157 L N -0.437 120.698 121.223 -0.146 0.000 2.131 157 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 157 L C 2.399 179.230 176.870 -0.064 0.000 1.092 157 L CA 1.807 56.592 54.840 -0.092 0.000 0.759 157 L CB -0.690 41.304 42.059 -0.108 0.000 0.903 157 L HN 0.484 nan 8.230 nan 0.000 0.435 158 T N -5.113 109.399 114.554 -0.069 0.000 3.054 158 T HA 0.276 4.626 4.350 -0.001 0.000 0.255 158 T C 1.420 176.100 174.700 -0.034 0.000 1.035 158 T CA 0.345 62.419 62.100 -0.044 0.000 0.941 158 T CB 0.771 69.615 68.868 -0.040 0.000 1.026 158 T HN 0.370 nan 8.240 nan 0.000 0.533 159 G N 1.590 110.363 108.800 -0.046 0.000 2.168 159 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.257 159 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.257 159 G C 0.077 174.968 174.900 -0.015 0.000 0.997 159 G CA 0.328 45.409 45.100 -0.031 0.000 0.708 159 G HN 0.729 nan 8.290 nan 0.000 0.520 160 R N -0.249 120.242 120.500 -0.015 0.000 2.778 160 R HA 0.576 4.915 4.340 -0.001 0.000 0.277 160 R C 0.000 176.315 176.300 0.025 0.000 0.977 160 R CA -0.830 55.278 56.100 0.013 0.000 0.950 160 R CB 0.975 31.284 30.300 0.014 0.000 1.165 160 R HN 0.146 nan 8.270 nan 0.000 0.474 161 K N 2.565 123.016 120.400 0.084 0.000 2.118 161 K HA 0.449 4.769 4.320 -0.001 0.000 0.254 161 K C -0.378 176.319 176.600 0.160 0.000 0.961 161 K CA -0.600 55.741 56.287 0.090 0.000 0.876 161 K CB 1.668 34.240 32.500 0.120 0.000 1.077 161 K HN 0.418 nan 8.250 nan 0.000 0.440 162 I N 2.773 123.370 120.570 0.044 0.000 2.362 162 I HA 0.169 4.338 4.170 -0.001 0.000 0.289 162 I C 0.037 176.161 176.117 0.011 0.000 0.994 162 I CA -0.510 60.847 61.300 0.094 0.000 1.158 162 I CB 0.996 39.012 38.000 0.025 0.000 1.315 162 I HN 0.679 nan 8.210 nan 0.000 0.451 163 H N 2.409 121.482 119.070 0.004 0.000 3.046 163 H HA 0.229 4.784 4.556 -0.001 0.000 0.262 163 H C 0.222 175.552 175.328 0.003 0.000 1.044 163 H CA -0.142 55.909 56.048 0.005 0.000 1.209 163 H CB 0.609 30.374 29.762 0.004 0.000 1.507 163 H HN 0.604 nan 8.280 nan 0.000 0.507 164 S N -1.490 114.287 115.700 0.128 0.000 2.643 164 S HA 0.124 4.593 4.470 -0.001 0.000 0.270 164 S C 0.658 175.284 174.600 0.044 0.000 1.166 164 S CA -0.896 57.344 58.200 0.068 0.000 0.815 164 S CB 2.349 65.582 63.200 0.055 0.000 1.139 164 S HN 0.134 nan 8.310 nan 0.000 0.472 165 Q N 0.181 119.998 119.800 0.028 0.000 2.135 165 Q HA -0.179 4.160 4.340 -0.001 0.000 0.204 165 Q C 1.178 177.190 176.000 0.021 0.000 0.981 165 Q CA 2.240 58.055 55.803 0.020 0.000 0.856 165 Q CB -0.244 28.502 28.738 0.013 0.000 0.902 165 Q HN 0.791 nan 8.270 nan 0.000 0.425 166 E N 0.502 120.714 120.200 0.021 0.000 2.150 166 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 166 E C 1.650 178.263 176.600 0.021 0.000 0.985 166 E CA 1.264 57.674 56.400 0.017 0.000 0.814 166 E CB 0.001 29.708 29.700 0.011 0.000 0.752 166 E HN 0.436 nan 8.360 nan 0.000 0.466 167 E N 0.373 120.591 120.200 0.031 0.000 2.107 167 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 167 E C 2.050 178.671 176.600 0.034 0.000 0.982 167 E CA 0.754 57.177 56.400 0.038 0.000 0.809 167 E CB -0.113 29.630 29.700 0.072 0.000 0.756 167 E HN 0.276 nan 8.360 nan 0.000 0.459 168 A N 1.494 124.332 122.820 0.031 0.000 1.877 168 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 168 A C 2.205 179.799 177.584 0.017 0.000 1.186 168 A CA 1.118 53.166 52.037 0.018 0.000 0.620 168 A CB -0.747 18.261 19.000 0.013 0.000 0.822 168 A HN 0.139 nan 8.150 nan 0.000 0.443 169 L N -0.733 120.504 121.223 0.023 0.000 2.127 169 L HA -0.228 4.111 4.340 -0.001 0.000 0.211 169 L C 2.552 179.444 176.870 0.037 0.000 1.089 169 L CA 1.650 56.509 54.840 0.032 0.000 0.757 169 L CB -0.627 41.450 42.059 0.030 0.000 0.899 169 L HN 0.494 nan 8.230 nan 0.000 0.434 170 E N -0.405 119.812 120.200 0.028 0.000 2.107 170 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 170 E C 2.315 178.929 176.600 0.023 0.000 0.982 170 E CA 0.997 57.413 56.400 0.026 0.000 0.809 170 E CB 0.029 29.740 29.700 0.019 0.000 0.756 170 E HN 0.262 nan 8.360 nan 0.000 0.459 171 V N 1.324 121.246 119.914 0.012 0.000 2.427 171 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 171 V C 2.240 178.323 176.094 -0.019 0.000 1.051 171 V CA 1.473 63.770 62.300 -0.005 0.000 1.048 171 V CB -0.341 31.474 31.823 -0.013 0.000 0.666 171 V HN 0.328 nan 8.190 nan 0.000 0.456 172 M N -0.578 119.014 119.600 -0.013 0.000 2.213 172 M HA -0.167 4.313 4.480 -0.001 0.000 0.263 172 M C 1.873 178.176 176.300 0.005 0.000 1.062 172 M CA 1.571 56.842 55.300 -0.048 0.000 1.105 172 M CB -0.574 32.020 32.600 -0.010 0.000 1.385 172 M HN 0.314 nan 8.290 nan 0.000 0.417 173 D N 0.361 120.825 120.400 0.107 0.000 2.144 173 D HA -0.076 4.563 4.640 -0.001 0.000 0.200 173 D C 1.938 178.305 176.300 0.111 0.000 0.978 173 D CA 1.229 55.338 54.000 0.181 0.000 0.833 173 D CB -0.114 40.749 40.800 0.105 0.000 0.961 173 D HN 0.347 nan 8.370 nan 0.000 0.470 174 M N -0.142 119.484 119.600 0.044 0.000 2.159 174 M HA -0.106 4.374 4.480 -0.001 0.000 0.263 174 M C 2.156 178.459 176.300 0.005 0.000 1.063 174 M CA 0.956 56.269 55.300 0.022 0.000 1.110 174 M CB -0.077 32.525 32.600 0.003 0.000 1.374 174 M HN 0.004 nan 8.290 nan 0.000 0.411 175 L N -1.297 119.901 121.223 -0.042 0.000 2.093 175 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 175 L C 2.614 179.439 176.870 -0.074 0.000 1.085 175 L CA 0.888 55.673 54.840 -0.092 0.000 0.755 175 L CB -0.960 40.996 42.059 -0.171 0.000 0.904 175 L HN 0.355 nan 8.230 nan 0.000 0.435 176 H N -0.051 119.017 119.070 -0.004 0.000 2.319 176 H HA -0.132 4.423 4.556 -0.001 0.000 0.299 176 H C 2.565 177.895 175.328 0.003 0.000 1.092 176 H CA 1.887 57.936 56.048 0.001 0.000 1.302 176 H CB -0.251 29.513 29.762 0.004 0.000 1.373 176 H HN 0.401 nan 8.280 nan 0.000 0.497 177 S N 0.240 116.019 115.700 0.132 0.000 2.447 177 S HA -0.105 4.364 4.470 -0.001 0.000 0.233 177 S C 2.115 176.744 174.600 0.048 0.000 1.006 177 S CA 0.870 59.114 58.200 0.073 0.000 0.957 177 S CB -0.325 62.907 63.200 0.052 0.000 0.773 177 S HN 0.286 nan 8.310 nan 0.000 0.507 178 M N 0.855 120.477 119.600 0.035 0.000 2.492 178 M HA 0.216 4.696 4.480 -0.001 0.000 0.262 178 M C 1.827 178.143 176.300 0.027 0.000 1.090 178 M CA 0.958 56.271 55.300 0.021 0.000 1.110 178 M CB 0.148 32.750 32.600 0.003 0.000 1.407 178 M HN 0.672 nan 8.290 nan 0.000 0.470 179 G N -0.455 108.369 108.800 0.038 0.000 4.278 179 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.160 179 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.160 179 G C -2.422 172.511 174.900 0.055 0.000 2.002 179 G CA -0.741 44.385 45.100 0.044 0.000 1.013 179 G HN 0.215 nan 8.290 nan 0.000 0.315 180 P HA 0.250 nan 4.420 nan 0.000 0.263 180 P C -0.484 176.897 177.300 0.135 0.000 1.195 180 P CA 0.379 63.497 63.100 0.031 0.000 0.762 180 P CB 0.975 32.646 31.700 -0.049 0.000 0.799 181 D N 1.149 121.641 120.400 0.153 0.000 2.312 181 D HA -0.013 4.626 4.640 -0.001 0.000 0.211 181 D C 0.231 176.703 176.300 0.286 0.000 0.964 181 D CA 1.312 55.444 54.000 0.219 0.000 0.877 181 D CB 0.241 41.109 40.800 0.112 0.000 0.924 181 D HN 0.343 nan 8.370 nan 0.000 0.515 182 T N 0.204 114.865 114.554 0.179 0.000 2.841 182 T HA 0.505 4.855 4.350 -0.001 0.000 0.285 182 T C -0.444 174.270 174.700 0.023 0.000 0.991 182 T CA -0.581 61.610 62.100 0.152 0.000 0.966 182 T CB 2.782 71.720 68.868 0.117 0.000 0.962 182 T HN -0.356 nan 8.240 nan 0.000 0.438 183 V N 3.424 123.327 119.914 -0.020 0.000 2.638 183 V HA 0.635 4.755 4.120 -0.001 0.000 0.306 183 V C -0.770 175.314 176.094 -0.015 0.000 1.052 183 V CA -0.767 61.471 62.300 -0.104 0.000 0.885 183 V CB 2.139 33.783 31.823 -0.299 0.000 0.999 183 V HN 0.721 nan 8.190 nan 0.000 0.424 184 V N 5.810 125.726 119.914 0.004 0.000 2.482 184 V HA 0.470 4.589 4.120 -0.001 0.000 0.295 184 V C -0.245 175.834 176.094 -0.024 0.000 1.026 184 V CA -0.351 61.973 62.300 0.041 0.000 0.856 184 V CB 1.979 33.897 31.823 0.158 0.000 1.001 184 V HN 0.731 nan 8.190 nan 0.000 0.424 185 I N 4.908 125.454 120.570 -0.041 0.000 2.278 185 I HA 0.099 4.268 4.170 -0.001 0.000 0.296 185 I C 1.866 177.911 176.117 -0.119 0.000 1.121 185 I CA 0.017 61.271 61.300 -0.076 0.000 1.267 185 I CB 1.469 39.438 38.000 -0.052 0.000 1.447 185 I HN 0.860 nan 8.210 nan 0.000 0.509 186 T N 1.153 115.574 114.554 -0.222 0.000 2.849 186 T HA -0.083 4.267 4.350 -0.001 0.000 0.270 186 T C 0.697 175.243 174.700 -0.256 0.000 1.066 186 T CA 0.898 62.755 62.100 -0.404 0.000 1.130 186 T CB -0.121 68.357 68.868 -0.649 0.000 0.864 186 T HN 0.621 nan 8.240 nan 0.000 0.481 187 S N -0.280 115.332 115.700 -0.148 0.000 2.543 187 S HA 0.611 5.080 4.470 -0.001 0.000 0.274 187 S C -0.891 173.678 174.600 -0.051 0.000 1.149 187 S CA -0.356 57.791 58.200 -0.088 0.000 0.866 187 S CB 1.808 64.958 63.200 -0.083 0.000 1.111 187 S HN 0.984 nan 8.310 nan 0.000 0.457 188 S N 0.910 116.591 115.700 -0.032 0.000 2.671 188 S HA 0.547 5.016 4.470 -0.001 0.000 0.277 188 S C -0.299 174.292 174.600 -0.016 0.000 1.165 188 S CA -1.025 57.163 58.200 -0.019 0.000 0.822 188 S CB 1.040 64.231 63.200 -0.015 0.000 1.150 188 S HN 0.695 nan 8.310 nan 0.000 0.479 189 N N -0.263 118.428 118.700 -0.014 0.000 2.353 189 N HA 0.149 4.888 4.740 -0.001 0.000 0.185 189 N C -0.371 175.132 175.510 -0.012 0.000 1.098 189 N CA 0.119 53.158 53.050 -0.018 0.000 0.872 189 N CB -0.170 38.302 38.487 -0.025 0.000 0.970 189 N HN 0.433 nan 8.380 nan 0.000 0.467 190 L N 1.621 122.840 121.223 -0.006 0.000 2.499 190 L HA 0.030 4.370 4.340 -0.001 0.000 0.273 190 L C 0.407 177.281 176.870 0.007 0.000 1.195 190 L CA 0.130 54.971 54.840 0.002 0.000 0.882 190 L CB 0.299 42.362 42.059 0.006 0.000 1.133 190 L HN 0.041 nan 8.230 nan 0.000 0.483 191 L N 3.235 124.463 121.223 0.010 0.000 2.410 191 L HA 0.139 4.478 4.340 -0.001 0.000 0.273 191 L C 0.207 177.087 176.870 0.016 0.000 1.144 191 L CA 0.514 55.363 54.840 0.015 0.000 0.863 191 L CB 0.520 42.588 42.059 0.014 0.000 1.140 191 L HN 0.716 nan 8.230 nan 0.000 0.463 192 S N 6.213 121.930 115.700 0.027 0.000 2.565 192 S HA 0.267 4.737 4.470 -0.001 0.000 0.274 192 S C -1.504 173.091 174.600 -0.008 0.000 1.309 192 S CA -1.036 57.171 58.200 0.011 0.000 1.043 192 S CB 0.893 64.111 63.200 0.030 0.000 0.939 192 S HN 0.551 nan 8.310 nan 0.000 0.504 193 P HA -0.136 nan 4.420 nan 0.000 0.222 193 P C 1.505 178.764 177.300 -0.068 0.000 1.147 193 P CA 1.040 64.116 63.100 -0.040 0.000 0.790 193 P CB -0.020 31.653 31.700 -0.045 0.000 0.780 194 R N 0.634 121.049 120.500 -0.141 0.000 2.115 194 R HA 0.283 4.622 4.340 -0.001 0.000 0.226 194 R C 1.470 177.720 176.300 -0.084 0.000 1.100 194 R CA 1.539 57.481 56.100 -0.264 0.000 0.980 194 R CB -1.207 28.659 30.300 -0.724 0.000 0.875 194 R HN 0.493 nan 8.270 nan 0.000 0.445 195 G N -2.943 105.902 108.800 0.074 0.000 2.347 195 G HA2 0.286 4.245 3.960 -0.001 0.000 0.303 195 G HA3 0.286 4.245 3.960 -0.001 0.000 0.303 195 G C 0.522 175.543 174.900 0.201 0.000 1.481 195 G CA 0.449 45.670 45.100 0.201 0.000 0.914 195 G HN 0.786 nan 8.290 nan 0.000 0.638 196 S N -1.037 114.727 115.700 0.107 0.000 2.547 196 S HA 0.013 4.483 4.470 -0.001 0.000 0.235 196 S C 0.882 175.476 174.600 -0.010 0.000 0.980 196 S CA 1.766 59.993 58.200 0.045 0.000 0.941 196 S CB 0.153 63.365 63.200 0.019 0.000 0.763 196 S HN 0.433 nan 8.310 nan 0.000 0.532 197 D N -0.027 120.345 120.400 -0.048 0.000 2.349 197 D HA 0.205 4.845 4.640 -0.001 0.000 0.214 197 D C -0.662 175.313 176.300 -0.541 0.000 1.063 197 D CA 0.156 53.959 54.000 -0.327 0.000 0.847 197 D CB 0.051 40.592 40.800 -0.431 0.000 0.933 197 D HN 0.464 nan 8.370 nan 0.000 0.513 198 Y N 0.324 120.533 120.300 -0.152 0.000 2.361 198 Y HA 0.384 4.933 4.550 -0.001 0.000 0.332 198 Y C 0.514 176.369 175.900 -0.075 0.000 1.101 198 Y CA -0.661 57.376 58.100 -0.104 0.000 1.137 198 Y CB 1.494 39.936 38.460 -0.030 0.000 1.207 198 Y HN -0.280 nan 8.280 nan 0.000 0.463 199 L N 4.170 125.439 121.223 0.077 0.000 2.307 199 L HA 0.444 4.783 4.340 -0.001 0.000 0.282 199 L C -0.384 176.523 176.870 0.061 0.000 1.051 199 L CA -0.483 54.379 54.840 0.037 0.000 0.804 199 L CB 1.090 43.155 42.059 0.009 0.000 1.197 199 L HN 0.620 nan 8.230 nan 0.000 0.431 200 M N 3.752 123.370 119.600 0.031 0.000 2.268 200 M HA 0.625 5.104 4.480 -0.001 0.000 0.344 200 M C -0.934 175.366 176.300 0.001 0.000 1.106 200 M CA -0.400 54.914 55.300 0.023 0.000 1.010 200 M CB 1.546 34.156 32.600 0.016 0.000 1.649 200 M HN 0.654 nan 8.290 nan 0.000 0.443 201 A N 5.731 128.554 122.820 0.005 0.000 2.386 201 A HA 0.864 5.183 4.320 -0.001 0.000 0.311 201 A C -1.683 175.907 177.584 0.009 0.000 1.068 201 A CA -0.725 51.307 52.037 -0.010 0.000 0.743 201 A CB 1.327 20.323 19.000 -0.007 0.000 1.258 201 A HN 0.888 nan 8.150 nan 0.000 0.429 202 L N 1.240 122.466 121.223 0.004 0.000 2.354 202 L HA 0.806 5.146 4.340 -0.001 0.000 0.269 202 L C 0.452 177.342 176.870 0.033 0.000 1.005 202 L CA -0.578 54.273 54.840 0.018 0.000 0.819 202 L CB 2.629 44.694 42.059 0.010 0.000 1.311 202 L HN 0.866 nan 8.230 nan 0.000 0.423 203 G N 0.059 108.888 108.800 0.048 0.000 2.620 203 G HA2 0.602 4.561 3.960 -0.001 0.000 0.301 203 G HA3 0.602 4.561 3.960 -0.001 0.000 0.301 203 G C -1.724 173.224 174.900 0.080 0.000 1.347 203 G CA -0.381 44.760 45.100 0.068 0.000 0.971 203 G HN 0.406 nan 8.290 nan 0.000 0.488 204 S N 0.035 115.803 115.700 0.113 0.000 2.572 204 S HA 0.632 5.102 4.470 -0.001 0.000 0.274 204 S C -1.151 173.604 174.600 0.258 0.000 1.150 204 S CA -0.631 57.682 58.200 0.189 0.000 0.944 204 S CB 1.857 65.235 63.200 0.296 0.000 1.071 204 S HN 0.819 nan 8.310 nan 0.000 0.479 205 Q N 3.536 123.436 119.800 0.168 0.000 2.274 205 Q HA 0.456 4.796 4.340 -0.001 0.000 0.268 205 Q C -1.267 174.725 176.000 -0.014 0.000 1.015 205 Q CA -0.620 55.265 55.803 0.137 0.000 0.775 205 Q CB 1.300 30.098 28.738 0.100 0.000 1.256 205 Q HN 0.693 nan 8.270 nan 0.000 0.442 206 R N 2.310 122.747 120.500 -0.105 0.000 2.205 206 R HA 0.287 4.627 4.340 -0.001 0.000 0.342 206 R C -0.877 175.391 176.300 -0.054 0.000 1.058 206 R CA 0.052 56.043 56.100 -0.182 0.000 0.904 206 R CB 0.925 31.031 30.300 -0.322 0.000 1.089 206 R HN 0.507 nan 8.270 nan 0.000 0.471 207 T N 5.436 119.968 114.554 -0.035 0.000 2.811 207 T HA 0.244 4.594 4.350 -0.001 0.000 0.309 207 T C 0.320 175.012 174.700 -0.012 0.000 1.005 207 T CA -0.573 61.523 62.100 -0.007 0.000 0.955 207 T CB 0.331 69.201 68.868 0.004 0.000 0.970 207 T HN 0.417 nan 8.240 nan 0.000 0.496 213 S N 0.265 115.961 115.700 -0.007 0.000 2.745 213 S HA 0.750 5.220 4.470 -0.001 0.000 0.292 213 S C 0.558 175.148 174.600 -0.017 0.000 1.133 213 S CA -0.080 58.113 58.200 -0.011 0.000 0.998 213 S CB 1.509 64.703 63.200 -0.010 0.000 1.087 213 S HN 1.701 nan 8.310 nan 0.000 0.551 214 V N 1.992 121.891 119.914 -0.025 0.000 2.339 214 V HA 0.577 4.697 4.120 -0.001 0.000 0.261 214 V C 0.162 176.231 176.094 -0.042 0.000 1.058 214 V CA -0.791 61.486 62.300 -0.039 0.000 0.897 214 V CB 0.370 32.158 31.823 -0.058 0.000 1.052 214 V HN 0.612 nan 8.190 nan 0.000 0.480 215 V N 5.725 125.618 119.914 -0.035 0.000 2.387 215 V HA 0.422 4.542 4.120 -0.001 0.000 0.260 215 V C 0.466 176.534 176.094 -0.043 0.000 1.054 215 V CA 0.633 62.915 62.300 -0.029 0.000 0.967 215 V CB 0.737 32.551 31.823 -0.016 0.000 1.036 215 V HN 1.016 nan 8.190 nan 0.000 0.481 216 T N 7.366 121.889 114.554 -0.051 0.000 2.733 216 T HA 0.289 4.638 4.350 -0.001 0.000 0.294 216 T C -0.291 174.393 174.700 -0.026 0.000 0.956 216 T CA 0.037 62.097 62.100 -0.066 0.000 0.987 216 T CB 0.979 69.791 68.868 -0.094 0.000 0.920 216 T HN 0.857 nan 8.240 nan 0.000 0.470 217 Q N 3.480 123.275 119.800 -0.009 0.000 2.278 217 Q HA 0.371 4.710 4.340 -0.001 0.000 0.257 217 Q C -0.541 175.477 176.000 0.030 0.000 0.928 217 Q CA -0.528 55.282 55.803 0.011 0.000 0.932 217 Q CB 0.747 29.496 28.738 0.018 0.000 1.221 217 Q HN 0.541 nan 8.270 nan 0.000 0.434 218 R N 3.877 124.394 120.500 0.027 0.000 2.670 218 R HA 0.654 4.993 4.340 -0.001 0.000 0.289 218 R C -0.499 175.817 176.300 0.027 0.000 0.965 218 R CA -0.569 55.554 56.100 0.038 0.000 0.899 218 R CB 1.541 31.862 30.300 0.035 0.000 1.173 218 R HN 0.673 nan 8.270 nan 0.000 0.456 219 I N -2.157 118.432 120.570 0.032 0.000 3.095 219 I HA 0.635 4.805 4.170 -0.001 0.000 0.310 219 I C -1.171 174.959 176.117 0.022 0.000 1.196 219 I CA -1.236 60.077 61.300 0.022 0.000 0.985 219 I CB 2.685 40.699 38.000 0.022 0.000 1.250 219 I HN 0.494 nan 8.210 nan 0.000 0.446 220 R N 3.938 124.444 120.500 0.012 0.000 2.686 220 R HA 0.820 5.160 4.340 -0.001 0.000 0.283 220 R C -1.825 174.479 176.300 0.007 0.000 0.978 220 R CA -0.796 55.310 56.100 0.010 0.000 0.897 220 R CB 2.293 32.593 30.300 -0.000 0.000 1.192 220 R HN 0.879 nan 8.270 nan 0.000 0.457 221 M N 2.470 122.080 119.600 0.016 0.000 2.446 221 M HA 0.372 4.851 4.480 -0.001 0.000 0.294 221 M C -1.331 174.986 176.300 0.028 0.000 1.158 221 M CA -0.620 54.693 55.300 0.021 0.000 0.899 221 M CB 2.942 35.569 32.600 0.044 0.000 1.687 221 M HN 0.479 nan 8.290 nan 0.000 0.455 222 E N 3.170 123.389 120.200 0.032 0.000 2.224 222 E HA 0.654 5.003 4.350 -0.001 0.000 0.265 222 E C -1.601 175.103 176.600 0.173 0.000 0.878 222 E CA -0.682 55.766 56.400 0.080 0.000 0.759 222 E CB 2.435 32.124 29.700 -0.018 0.000 1.164 222 E HN 0.503 nan 8.360 nan 0.000 0.414 223 M N 1.674 121.407 119.600 0.222 0.000 2.393 223 M HA 0.251 4.730 4.480 -0.001 0.000 0.316 223 M C -0.404 176.022 176.300 0.209 0.000 1.087 223 M CA -0.798 54.634 55.300 0.219 0.000 0.937 223 M CB 1.777 34.457 32.600 0.133 0.000 1.668 223 M HN 0.415 nan 8.290 nan 0.000 0.438 224 H N 3.333 122.429 119.070 0.043 0.000 2.803 224 H HA 0.222 4.777 4.556 -0.001 0.000 0.330 224 H C -0.701 174.562 175.328 -0.108 0.000 1.057 224 H CA 0.431 56.309 56.048 -0.283 0.000 1.458 224 H CB 0.839 30.396 29.762 -0.341 0.000 1.470 224 H HN 0.607 nan 8.280 nan 0.000 0.560 225 K N 3.677 123.813 120.400 -0.439 0.000 2.382 225 K HA 0.132 4.451 4.320 -0.001 0.000 0.275 225 K C -0.336 176.282 176.600 0.030 0.000 1.009 225 K CA -0.377 55.812 56.287 -0.163 0.000 0.970 225 K CB 0.980 33.351 32.500 -0.215 0.000 0.934 225 K HN 0.252 nan 8.250 nan 0.000 0.479 226 V N 2.237 122.218 119.914 0.112 0.000 2.481 226 V HA -0.008 4.112 4.120 -0.001 0.000 0.286 226 V C 0.102 176.260 176.094 0.106 0.000 1.042 226 V CA -0.507 61.895 62.300 0.170 0.000 0.928 226 V CB 1.396 33.383 31.823 0.274 0.000 0.986 226 V HN 0.705 nan 8.190 nan 0.000 0.462 227 D N 3.785 124.224 120.400 0.065 0.000 2.608 227 D HA 0.515 5.154 4.640 -0.001 0.000 0.224 227 D C 0.000 176.256 176.300 -0.074 0.000 1.123 227 D CA 0.597 54.593 54.000 -0.006 0.000 1.030 227 D CB -0.144 40.657 40.800 0.000 0.000 1.093 227 D HN 0.880 nan 8.370 nan 0.000 0.497 228 A N 0.984 123.712 122.820 -0.154 0.000 2.567 228 A HA 0.480 4.799 4.320 -0.001 0.000 0.291 228 A C -1.578 175.703 177.584 -0.505 0.000 1.048 228 A CA -0.780 51.034 52.037 -0.371 0.000 0.661 228 A CB 1.026 19.692 19.000 -0.558 0.000 1.288 228 A HN 0.057 nan 8.150 nan 0.000 0.424 229 V N 1.387 120.978 119.914 -0.537 0.000 2.347 229 V HA 0.566 4.686 4.120 -0.001 0.000 0.280 229 V C -0.793 174.983 176.094 -0.530 0.000 1.021 229 V CA 0.020 62.081 62.300 -0.398 0.000 0.847 229 V CB 0.320 32.007 31.823 -0.227 0.000 0.990 229 V HN 0.624 nan 8.190 nan 0.000 0.444 230 F N 3.386 123.301 119.950 -0.060 0.000 2.497 230 F HA 0.756 5.282 4.527 -0.001 0.000 0.331 230 F C 0.135 175.869 175.800 -0.110 0.000 1.060 230 F CA -0.927 57.036 58.000 -0.061 0.000 0.989 230 F CB 1.933 40.914 39.000 -0.032 0.000 1.245 230 F HN 0.147 nan 8.300 nan 0.000 0.486 231 V N 0.413 120.366 119.914 0.066 0.000 2.656 231 V HA 0.651 4.771 4.120 -0.001 0.000 0.307 231 V C 0.358 176.429 176.094 -0.040 0.000 1.051 231 V CA -0.269 61.946 62.300 -0.141 0.000 0.893 231 V CB 1.119 32.583 31.823 -0.600 0.000 0.999 231 V HN 0.994 nan 8.190 nan 0.000 0.426 232 G N 3.215 111.992 108.800 -0.038 0.000 2.195 232 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.246 232 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.246 232 G C 0.939 175.875 174.900 0.059 0.000 0.984 232 G CA 1.066 46.182 45.100 0.028 0.000 0.633 232 G HN 1.033 nan 8.290 nan 0.000 0.525 233 T N -1.225 113.362 114.554 0.055 0.000 2.788 233 T HA 0.109 4.458 4.350 -0.001 0.000 0.268 233 T C 2.488 177.248 174.700 0.100 0.000 1.044 233 T CA 1.933 64.069 62.100 0.060 0.000 1.139 233 T CB -0.690 68.206 68.868 0.046 0.000 0.867 233 T HN 1.240 nan 8.240 nan 0.000 0.454 234 G N 1.650 110.494 108.800 0.072 0.000 2.408 234 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.217 234 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.217 234 G C 1.357 176.343 174.900 0.143 0.000 1.150 234 G CA 0.857 46.008 45.100 0.084 0.000 0.776 234 G HN 0.473 nan 8.290 nan 0.000 0.542 235 D N 0.327 120.794 120.400 0.112 0.000 2.117 235 D HA -0.093 4.546 4.640 -0.001 0.000 0.198 235 D C 2.424 178.793 176.300 0.116 0.000 0.982 235 D CA 0.660 54.728 54.000 0.113 0.000 0.828 235 D CB -0.274 40.585 40.800 0.099 0.000 0.967 235 D HN 0.257 nan 8.370 nan 0.000 0.464 236 L N 0.345 121.637 121.223 0.115 0.000 2.046 236 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 236 L C 2.154 179.083 176.870 0.099 0.000 1.077 236 L CA 1.336 56.230 54.840 0.091 0.000 0.747 236 L CB -0.817 41.288 42.059 0.076 0.000 0.896 236 L HN -0.087 nan 8.230 nan 0.000 0.432 237 F N 0.446 120.408 119.950 0.021 0.000 2.046 237 F HA -0.274 4.252 4.527 -0.001 0.000 0.297 237 F C 2.394 178.208 175.800 0.024 0.000 1.123 237 F CA 2.216 60.234 58.000 0.029 0.000 1.199 237 F CB -0.723 38.291 39.000 0.023 0.000 0.972 237 F HN 0.163 nan 8.300 nan 0.000 0.474 238 A N 0.210 123.191 122.820 0.269 0.000 1.948 238 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 238 A C 2.342 179.910 177.584 -0.026 0.000 1.177 238 A CA 2.046 54.167 52.037 0.139 0.000 0.636 238 A CB -1.616 17.473 19.000 0.148 0.000 0.815 238 A HN 0.570 nan 8.150 nan 0.000 0.449 239 A N -0.766 122.028 122.820 -0.044 0.000 1.898 239 A HA -0.066 4.253 4.320 -0.001 0.000 0.216 239 A C 2.260 179.696 177.584 -0.246 0.000 1.181 239 A CA 1.726 53.680 52.037 -0.138 0.000 0.620 239 A CB -0.473 18.474 19.000 -0.088 0.000 0.819 239 A HN 0.528 nan 8.150 nan 0.000 0.442 240 M N -1.296 118.185 119.600 -0.197 0.000 2.200 240 M HA -0.039 4.440 4.480 -0.001 0.000 0.265 240 M C 2.138 178.332 176.300 -0.177 0.000 1.066 240 M CA 1.000 56.175 55.300 -0.210 0.000 1.127 240 M CB -0.329 32.238 32.600 -0.054 0.000 1.379 240 M HN 0.446 nan 8.290 nan 0.000 0.420 241 L N 0.885 121.978 121.223 -0.216 0.000 2.083 241 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 241 L C 2.093 178.914 176.870 -0.082 0.000 1.083 241 L CA 1.530 56.287 54.840 -0.138 0.000 0.752 241 L CB -0.672 41.262 42.059 -0.209 0.000 0.899 241 L HN 0.258 nan 8.230 nan 0.000 0.433 242 L N -0.891 120.218 121.223 -0.191 0.000 2.017 242 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 242 L C 2.494 179.120 176.870 -0.406 0.000 1.073 242 L CA 1.679 56.350 54.840 -0.281 0.000 0.745 242 L CB -0.492 41.311 42.059 -0.427 0.000 0.894 242 L HN 0.345 nan 8.230 nan 0.000 0.432 243 A N -0.411 122.049 122.820 -0.601 0.000 1.858 243 A HA -0.269 4.050 4.320 -0.001 0.000 0.216 243 A C 1.869 179.316 177.584 -0.229 0.000 1.190 243 A CA 1.916 53.570 52.037 -0.638 0.000 0.617 243 A CB -1.353 17.133 19.000 -0.857 0.000 0.827 243 A HN 0.706 nan 8.150 nan 0.000 0.443 244 W N 0.454 121.751 121.300 -0.005 0.000 2.425 244 W HA -0.092 4.567 4.660 -0.001 0.000 0.277 244 W C 2.687 179.272 176.519 0.111 0.000 1.231 244 W CA 1.307 58.696 57.345 0.073 0.000 1.248 244 W CB -0.310 29.186 29.460 0.060 0.000 1.117 244 W HN 0.516 nan 8.180 nan 0.000 0.568 245 T N -3.599 111.123 114.554 0.280 0.000 2.951 245 T HA -0.224 4.125 4.350 -0.001 0.000 0.268 245 T C 1.421 176.261 174.700 0.233 0.000 1.073 245 T CA 1.525 63.771 62.100 0.243 0.000 1.134 245 T CB -0.610 68.376 68.868 0.195 0.000 0.884 245 T HN 0.253 nan 8.240 nan 0.000 0.479 246 H N 1.282 120.453 119.070 0.169 0.000 2.389 246 H HA 0.195 4.750 4.556 -0.001 0.000 0.299 246 H C 2.337 177.736 175.328 0.117 0.000 1.081 246 H CA 1.537 57.714 56.048 0.216 0.000 1.345 246 H CB -0.073 29.860 29.762 0.285 0.000 1.393 246 H HN 0.290 nan 8.280 nan 0.000 0.520 247 K N -0.767 119.628 120.400 -0.008 0.000 2.116 247 K HA -0.054 4.266 4.320 -0.001 0.000 0.203 247 K C -0.084 176.291 176.600 -0.375 0.000 1.052 247 K CA 0.701 56.848 56.287 -0.233 0.000 0.952 247 K CB 0.297 32.669 32.500 -0.214 0.000 0.729 247 K HN 0.477 nan 8.250 nan 0.000 0.446 248 H N 0.459 119.607 119.070 0.129 0.000 2.317 248 H HA 0.157 4.712 4.556 -0.001 0.000 0.231 248 H C -2.039 173.335 175.328 0.076 0.000 1.442 248 H CA -1.951 54.150 56.048 0.089 0.000 1.336 248 H CB 1.073 30.895 29.762 0.100 0.000 1.533 248 H HN 0.185 nan 8.280 nan 0.000 0.522 249 P HA -0.162 nan 4.420 nan 0.000 0.217 249 P C 0.716 178.073 177.300 0.095 0.000 1.148 249 P CA 1.205 64.358 63.100 0.088 0.000 0.828 249 P CB 0.659 32.377 31.700 0.031 0.000 0.783 250 N N -1.371 117.383 118.700 0.091 0.000 2.187 250 N HA 0.032 4.771 4.740 -0.001 0.000 0.212 250 N C 0.103 175.655 175.510 0.070 0.000 1.152 250 N CA 0.037 53.130 53.050 0.071 0.000 0.872 250 N CB 0.053 38.570 38.487 0.050 0.000 1.025 250 N HN 0.070 nan 8.380 nan 0.000 0.514 251 N N 1.656 120.413 118.700 0.095 0.000 2.851 251 N HA 0.101 4.841 4.740 -0.001 0.000 0.248 251 N C 0.705 176.251 175.510 0.060 0.000 1.221 251 N CA -0.294 52.791 53.050 0.058 0.000 0.847 251 N CB 0.788 39.290 38.487 0.026 0.000 1.150 251 N HN -0.018 nan 8.380 nan 0.000 0.507 252 L N 3.248 124.507 121.223 0.060 0.000 2.191 252 L HA -0.036 4.304 4.340 -0.001 0.000 0.212 252 L C 2.174 179.063 176.870 0.032 0.000 1.103 252 L CA 1.799 56.679 54.840 0.066 0.000 0.769 252 L CB -0.220 41.882 42.059 0.072 0.000 0.908 252 L HN 0.453 nan 8.230 nan 0.000 0.438 253 K N -1.090 119.311 120.400 0.002 0.000 2.009 253 K HA -0.162 4.157 4.320 -0.001 0.000 0.210 253 K C 1.861 178.417 176.600 -0.073 0.000 1.049 253 K CA 2.154 58.424 56.287 -0.028 0.000 0.929 253 K CB -0.191 32.287 32.500 -0.038 0.000 0.714 253 K HN 0.267 nan 8.250 nan 0.000 0.440 254 V N 1.262 121.097 119.914 -0.131 0.000 2.358 254 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 254 V C 2.462 178.431 176.094 -0.208 0.000 1.047 254 V CA 1.882 64.029 62.300 -0.254 0.000 1.035 254 V CB -0.762 30.756 31.823 -0.507 0.000 0.658 254 V HN 0.523 nan 8.190 nan 0.000 0.452 255 A N -0.997 121.793 122.820 -0.051 0.000 1.883 255 A HA -0.296 4.024 4.320 -0.001 0.000 0.217 255 A C 2.336 179.919 177.584 -0.002 0.000 1.186 255 A CA 2.456 54.552 52.037 0.098 0.000 0.624 255 A CB -1.182 17.934 19.000 0.192 0.000 0.822 255 A HN 0.586 nan 8.150 nan 0.000 0.444 256 C N -0.837 118.458 119.300 -0.009 0.000 2.450 256 C HA -0.007 4.452 4.460 -0.001 0.000 0.279 256 C C 2.627 177.585 174.990 -0.055 0.000 1.335 256 C CA 0.926 59.941 59.018 -0.004 0.000 1.749 256 C CB -1.182 26.594 27.740 0.059 0.000 1.963 256 C HN 0.673 nan 8.230 nan 0.000 0.501 257 E N 0.676 120.815 120.200 -0.103 0.000 2.072 257 E HA -0.180 4.169 4.350 -0.001 0.000 0.191 257 E C 2.134 178.612 176.600 -0.203 0.000 0.985 257 E CA 0.977 57.300 56.400 -0.128 0.000 0.801 257 E CB -0.102 29.515 29.700 -0.138 0.000 0.750 257 E HN 0.607 nan 8.360 nan 0.000 0.452 258 K N 0.184 120.372 120.400 -0.354 0.000 2.062 258 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 258 K C 2.287 178.640 176.600 -0.411 0.000 1.051 258 K CA 1.323 57.260 56.287 -0.583 0.000 0.941 258 K CB -0.032 31.677 32.500 -1.317 0.000 0.719 258 K HN 0.025 nan 8.250 nan 0.000 0.440 259 T N 1.051 115.437 114.554 -0.281 0.000 2.708 259 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 259 T C 1.969 176.629 174.700 -0.068 0.000 1.037 259 T CA 1.260 63.300 62.100 -0.100 0.000 1.146 259 T CB -0.145 68.587 68.868 -0.228 0.000 0.865 259 T HN -0.057 nan 8.240 nan 0.000 0.435 260 V N 1.258 121.156 119.914 -0.026 0.000 2.548 260 V HA -0.111 4.008 4.120 -0.001 0.000 0.249 260 V C 2.666 178.764 176.094 0.008 0.000 1.055 260 V CA 1.404 63.744 62.300 0.067 0.000 1.065 260 V CB -0.635 31.248 31.823 0.100 0.000 0.681 260 V HN 0.414 nan 8.190 nan 0.000 0.462 261 S N 0.384 116.050 115.700 -0.056 0.000 2.356 261 S HA -0.167 4.302 4.470 -0.001 0.000 0.223 261 S C 2.289 176.840 174.600 -0.081 0.000 1.032 261 S CA 1.470 59.607 58.200 -0.106 0.000 1.005 261 S CB -0.469 62.691 63.200 -0.068 0.000 0.867 261 S HN 0.647 nan 8.310 nan 0.000 0.449 262 A N 1.332 124.189 122.820 0.062 0.000 1.883 262 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 262 A C 2.105 179.742 177.584 0.088 0.000 1.186 262 A CA 1.952 54.088 52.037 0.164 0.000 0.624 262 A CB -0.698 18.415 19.000 0.188 0.000 0.822 262 A HN 0.405 nan 8.150 nan 0.000 0.444 263 M N -0.689 118.945 119.600 0.058 0.000 2.082 263 M HA -0.191 4.288 4.480 -0.001 0.000 0.258 263 M C 2.032 178.325 176.300 -0.012 0.000 1.069 263 M CA 2.135 57.461 55.300 0.044 0.000 1.102 263 M CB -0.965 31.705 32.600 0.116 0.000 1.336 263 M HN 0.698 nan 8.290 nan 0.000 0.404 264 H N -1.308 117.682 119.070 -0.134 0.000 2.321 264 H HA -0.177 4.378 4.556 -0.001 0.000 0.300 264 H C 1.978 177.202 175.328 -0.174 0.000 1.087 264 H CA 2.167 58.101 56.048 -0.190 0.000 1.319 264 H CB -0.132 29.458 29.762 -0.287 0.000 1.379 264 H HN 0.461 nan 8.280 nan 0.000 0.501 265 H N -0.089 118.995 119.070 0.024 0.000 2.321 265 H HA -0.096 4.459 4.556 -0.001 0.000 0.300 265 H C 2.767 178.039 175.328 -0.094 0.000 1.087 265 H CA 1.351 57.381 56.048 -0.031 0.000 1.319 265 H CB -0.445 29.347 29.762 0.050 0.000 1.379 265 H HN 0.208 nan 8.280 nan 0.000 0.501 266 V N 1.406 121.336 119.914 0.027 0.000 2.343 266 V HA -0.216 3.903 4.120 -0.001 0.000 0.247 266 V C 2.864 178.861 176.094 -0.161 0.000 1.051 266 V CA 1.318 63.587 62.300 -0.051 0.000 1.036 266 V CB -0.657 31.133 31.823 -0.055 0.000 0.654 266 V HN 0.238 nan 8.190 nan 0.000 0.451 267 L N -0.668 120.402 121.223 -0.254 0.000 2.093 267 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 267 L C 2.795 179.522 176.870 -0.238 0.000 1.085 267 L CA 1.219 55.819 54.840 -0.399 0.000 0.755 267 L CB -0.649 41.140 42.059 -0.450 0.000 0.904 267 L HN 0.324 nan 8.230 nan 0.000 0.435 268 Q N -0.013 119.640 119.800 -0.244 0.000 2.050 268 Q HA -0.225 4.115 4.340 -0.001 0.000 0.202 268 Q C 2.253 178.211 176.000 -0.071 0.000 0.980 268 Q CA 1.504 57.201 55.803 -0.176 0.000 0.840 268 Q CB -0.340 28.240 28.738 -0.263 0.000 0.898 268 Q HN 0.432 nan 8.270 nan 0.000 0.424 269 R N -0.032 120.433 120.500 -0.058 0.000 2.096 269 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 269 R C 2.043 178.340 176.300 -0.006 0.000 1.127 269 R CA 1.692 57.780 56.100 -0.019 0.000 0.968 269 R CB -0.034 30.260 30.300 -0.011 0.000 0.861 269 R HN 0.161 nan 8.270 nan 0.000 0.440 270 T N 1.066 115.606 114.554 -0.023 0.000 2.737 270 T HA -0.127 4.222 4.350 -0.001 0.000 0.265 270 T C 1.631 176.404 174.700 0.122 0.000 1.038 270 T CA 1.316 63.438 62.100 0.035 0.000 1.144 270 T CB -0.161 68.697 68.868 -0.015 0.000 0.866 270 T HN 0.186 nan 8.240 nan 0.000 0.434 271 I N 0.941 121.597 120.570 0.143 0.000 2.439 271 I HA -0.028 4.141 4.170 -0.001 0.000 0.251 271 I C 2.021 178.185 176.117 0.079 0.000 1.139 271 I CA 1.375 62.775 61.300 0.166 0.000 1.438 271 I CB -0.185 37.931 38.000 0.192 0.000 1.085 271 I HN 0.078 nan 8.210 nan 0.000 0.427 272 K N -0.694 119.734 120.400 0.048 0.000 2.057 272 K HA -0.131 4.189 4.320 -0.001 0.000 0.206 272 K C 2.222 178.841 176.600 0.032 0.000 1.050 272 K CA 1.700 58.005 56.287 0.030 0.000 0.935 272 K CB -0.481 32.030 32.500 0.018 0.000 0.715 272 K HN 0.367 nan 8.250 nan 0.000 0.439 273 C N 0.607 119.928 119.300 0.036 0.000 2.435 273 C HA 0.004 4.463 4.460 -0.001 0.000 0.279 273 C C 2.868 177.882 174.990 0.041 0.000 1.321 273 C CA 0.635 59.674 59.018 0.035 0.000 1.752 273 C CB -0.792 26.970 27.740 0.036 0.000 1.959 273 C HN 0.533 nan 8.230 nan 0.000 0.500 274 A N 0.754 123.606 122.820 0.054 0.000 1.873 274 A HA -0.186 4.134 4.320 -0.001 0.000 0.215 274 A C 2.166 179.765 177.584 0.026 0.000 1.186 274 A CA 1.516 53.581 52.037 0.047 0.000 0.616 274 A CB -0.437 18.600 19.000 0.061 0.000 0.823 274 A HN 0.666 nan 8.150 nan 0.000 0.442 275 K N -0.347 120.067 120.400 0.024 0.000 2.148 275 K HA -0.005 4.314 4.320 -0.001 0.000 0.204 275 K C 2.197 178.804 176.600 0.012 0.000 1.050 275 K CA 0.961 57.255 56.287 0.013 0.000 0.942 275 K CB -0.255 32.252 32.500 0.013 0.000 0.724 275 K HN 0.446 nan 8.250 nan 0.000 0.446 276 A N 1.521 124.351 122.820 0.017 0.000 1.968 276 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 276 A C 1.799 179.391 177.584 0.014 0.000 1.169 276 A CA 1.271 53.317 52.037 0.015 0.000 0.638 276 A CB -0.037 18.973 19.000 0.017 0.000 0.812 276 A HN 0.031 nan 8.150 nan 0.000 0.446 277 K N 0.869 121.280 120.400 0.018 0.000 2.186 277 K HA 0.056 4.376 4.320 -0.001 0.000 0.202 277 K C 1.179 177.787 176.600 0.013 0.000 1.052 277 K CA 0.886 57.184 56.287 0.018 0.000 0.965 277 K CB -0.477 32.037 32.500 0.024 0.000 0.746 277 K HN 0.600 nan 8.250 nan 0.000 0.457 278 S N -0.037 115.668 115.700 0.009 0.000 2.652 278 S HA 0.484 4.953 4.470 -0.001 0.000 0.267 278 S C 0.901 175.502 174.600 0.002 0.000 1.201 278 S CA -0.610 57.591 58.200 0.003 0.000 0.996 278 S CB 0.733 63.930 63.200 -0.004 0.000 1.054 278 S HN 0.238 nan 8.310 nan 0.000 0.561 279 G N -0.565 108.235 108.800 -0.001 0.000 2.525 279 G HA2 0.415 4.374 3.960 -0.001 0.000 0.287 279 G HA3 0.415 4.374 3.960 -0.001 0.000 0.287 279 G C -0.566 174.333 174.900 -0.002 0.000 1.350 279 G CA -0.725 44.375 45.100 -0.000 0.000 1.039 279 G HN 0.638 nan 8.290 nan 0.000 0.513 280 E N -0.227 119.973 120.200 -0.001 0.000 2.360 280 E HA 0.289 4.638 4.350 -0.001 0.000 0.269 280 E C 1.249 177.846 176.600 -0.005 0.000 1.022 280 E CA 0.833 57.232 56.400 -0.002 0.000 0.887 280 E CB 1.034 30.733 29.700 -0.001 0.000 0.990 280 E HN 0.921 nan 8.360 nan 0.000 0.426 281 G N 2.236 111.032 108.800 -0.006 0.000 2.216 281 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.269 281 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.269 281 G C 0.463 175.356 174.900 -0.012 0.000 0.981 281 G CA 0.621 45.716 45.100 -0.009 0.000 0.658 281 G HN 0.383 nan 8.290 nan 0.000 0.539 282 V N 1.470 121.378 119.914 -0.011 0.000 2.498 282 V HA 0.291 4.410 4.120 -0.001 0.000 0.279 282 V C 0.989 177.071 176.094 -0.020 0.000 1.048 282 V CA -0.594 61.697 62.300 -0.014 0.000 0.967 282 V CB 1.610 33.427 31.823 -0.011 0.000 0.988 282 V HN 0.248 nan 8.190 nan 0.000 0.473 283 K N 5.235 125.618 120.400 -0.027 0.000 2.368 283 K HA 0.266 4.585 4.320 -0.001 0.000 0.282 283 K C -2.323 174.251 176.600 -0.043 0.000 1.035 283 K CA -1.337 54.927 56.287 -0.039 0.000 0.973 283 K CB 1.003 33.475 32.500 -0.047 0.000 0.957 283 K HN 0.429 nan 8.250 nan 0.000 0.474 284 P HA -0.033 nan 4.420 nan 0.000 0.268 284 P C -0.525 176.732 177.300 -0.072 0.000 1.205 284 P CA -0.029 63.041 63.100 -0.049 0.000 0.771 284 P CB 0.681 32.352 31.700 -0.047 0.000 0.858 285 S N 3.580 119.241 115.700 -0.065 0.000 2.632 285 S HA 0.361 4.830 4.470 -0.001 0.000 0.271 285 S C -1.518 173.000 174.600 -0.138 0.000 1.260 285 S CA -1.208 56.935 58.200 -0.096 0.000 1.010 285 S CB 0.649 63.804 63.200 -0.076 0.000 0.965 285 S HN 0.305 nan 8.310 nan 0.000 0.534 286 P HA -0.145 nan 4.420 nan 0.000 0.218 286 P C 1.341 178.437 177.300 -0.340 0.000 1.146 286 P CA 1.760 64.687 63.100 -0.288 0.000 0.813 286 P CB -0.286 31.170 31.700 -0.406 0.000 0.778 287 A N 0.116 122.717 122.820 -0.365 0.000 1.969 287 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 287 A C 2.264 179.877 177.584 0.048 0.000 1.169 287 A CA 1.254 53.246 52.037 -0.075 0.000 0.635 287 A CB -1.098 17.969 19.000 0.112 0.000 0.810 287 A HN 0.233 nan 8.150 nan 0.000 0.445 288 Q N -0.704 119.100 119.800 0.006 0.000 2.389 288 Q HA 0.201 4.541 4.340 -0.001 0.000 0.204 288 Q C 1.246 177.286 176.000 0.067 0.000 0.944 288 Q CA 0.431 56.258 55.803 0.039 0.000 0.908 288 Q CB -0.028 28.720 28.738 0.015 0.000 1.002 288 Q HN 0.604 nan 8.270 nan 0.000 0.493 289 L N 0.927 122.184 121.223 0.056 0.000 2.611 289 L HA 0.076 4.416 4.340 -0.001 0.000 0.229 289 L C 0.264 177.275 176.870 0.235 0.000 1.137 289 L CA -0.168 54.747 54.840 0.125 0.000 0.901 289 L CB 0.142 42.199 42.059 -0.003 0.000 1.098 289 L HN 0.098 nan 8.230 nan 0.000 0.456 290 E N 1.629 121.960 120.200 0.218 0.000 2.452 290 E HA 0.060 4.409 4.350 -0.001 0.000 0.261 290 E C 0.050 176.799 176.600 0.248 0.000 0.987 290 E CA 0.076 56.650 56.400 0.289 0.000 0.926 290 E CB 0.918 30.799 29.700 0.302 0.000 0.934 290 E HN 0.226 nan 8.360 nan 0.000 0.452 291 L N 3.556 124.918 121.223 0.230 0.000 2.578 291 L HA -0.087 4.252 4.340 -0.001 0.000 0.279 291 L C 1.263 178.095 176.870 -0.063 0.000 1.227 291 L CA 0.359 55.227 54.840 0.047 0.000 0.900 291 L CB 0.085 42.126 42.059 -0.030 0.000 1.144 291 L HN 0.122 nan 8.230 nan 0.000 0.496 292 R N 3.630 124.084 120.500 -0.077 0.000 3.701 292 R HA 0.046 4.386 4.340 -0.001 0.000 0.210 292 R C 0.713 176.902 176.300 -0.186 0.000 1.598 292 R CA -0.247 55.795 56.100 -0.096 0.000 1.427 292 R CB -0.007 30.272 30.300 -0.034 0.000 1.339 292 R HN 0.659 nan 8.270 nan 0.000 0.720 293 M N 0.843 120.194 119.600 -0.416 0.000 2.059 293 M HA -0.143 4.337 4.480 -0.001 0.000 0.259 293 M C 1.753 177.897 176.300 -0.259 0.000 1.072 293 M CA 1.839 56.876 55.300 -0.438 0.000 1.117 293 M CB -0.300 31.686 32.600 -1.024 0.000 1.320 293 M HN 0.161 nan 8.290 nan 0.000 0.408 294 V N 0.156 119.830 119.914 -0.400 0.000 2.332 294 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 294 V C 1.996 178.045 176.094 -0.075 0.000 1.055 294 V CA 1.920 64.010 62.300 -0.351 0.000 1.038 294 V CB -0.926 30.718 31.823 -0.300 0.000 0.651 294 V HN 0.551 nan 8.190 nan 0.000 0.450 295 Q N -0.349 119.416 119.800 -0.059 0.000 2.482 295 Q HA 0.042 4.381 4.340 -0.001 0.000 0.209 295 Q C 1.663 177.674 176.000 0.019 0.000 0.961 295 Q CA 0.632 56.430 55.803 -0.007 0.000 0.945 295 Q CB 0.052 28.783 28.738 -0.012 0.000 1.012 295 Q HN 0.522 nan 8.270 nan 0.000 0.515 296 S N -0.585 115.138 115.700 0.039 0.000 2.650 296 S HA 0.119 4.588 4.470 -0.001 0.000 0.240 296 S C 1.176 175.843 174.600 0.111 0.000 1.007 296 S CA -0.456 57.780 58.200 0.060 0.000 0.984 296 S CB 0.292 63.517 63.200 0.042 0.000 0.910 296 S HN 0.289 nan 8.310 nan 0.000 0.509 297 K N 2.545 123.047 120.400 0.170 0.000 2.052 297 K HA -0.204 4.116 4.320 -0.001 0.000 0.215 297 K C 1.599 178.253 176.600 0.090 0.000 1.053 297 K CA 1.390 57.794 56.287 0.194 0.000 0.934 297 K CB -0.009 32.639 32.500 0.248 0.000 0.717 297 K HN 0.090 nan 8.250 nan 0.000 0.450 298 K N 0.578 121.019 120.400 0.068 0.000 2.097 298 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 298 K C 1.772 178.395 176.600 0.039 0.000 1.049 298 K CA 1.364 57.675 56.287 0.041 0.000 0.933 298 K CB -0.279 32.234 32.500 0.021 0.000 0.717 298 K HN 0.335 nan 8.250 nan 0.000 0.442 299 D N 0.904 121.324 120.400 0.033 0.000 2.178 299 D HA -0.064 4.576 4.640 -0.001 0.000 0.202 299 D C 1.998 178.375 176.300 0.127 0.000 0.974 299 D CA 0.754 54.774 54.000 0.033 0.000 0.841 299 D CB -0.046 40.773 40.800 0.033 0.000 0.953 299 D HN 0.199 nan 8.370 nan 0.000 0.478 300 I N 0.832 121.477 120.570 0.124 0.000 2.406 300 I HA -0.159 4.010 4.170 -0.001 0.000 0.249 300 I C 2.202 178.428 176.117 0.181 0.000 1.122 300 I CA 0.793 62.182 61.300 0.148 0.000 1.431 300 I CB -0.037 38.006 38.000 0.072 0.000 1.087 300 I HN -0.087 nan 8.210 nan 0.000 0.424 301 E N -0.168 120.102 120.200 0.116 0.000 2.072 301 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 301 E C 0.845 177.592 176.600 0.246 0.000 0.985 301 E CA 0.977 57.448 56.400 0.118 0.000 0.801 301 E CB 0.136 29.868 29.700 0.053 0.000 0.750 301 E HN 0.133 nan 8.360 nan 0.000 0.452 302 S N 0.821 116.639 115.700 0.196 0.000 2.381 302 S HA 0.196 4.665 4.470 -0.001 0.000 0.193 302 S C -2.783 171.874 174.600 0.095 0.000 1.287 302 S CA -1.432 56.873 58.200 0.175 0.000 1.199 302 S CB 0.795 64.061 63.200 0.110 0.000 1.214 302 S HN -0.077 nan 8.310 nan 0.000 0.444 303 P HA 0.267 nan 4.420 nan 0.000 0.276 303 P C -0.524 176.813 177.300 0.063 0.000 1.235 303 P CA -0.214 62.949 63.100 0.104 0.000 0.772 303 P CB 0.665 32.463 31.700 0.163 0.000 0.871 304 E N 3.085 123.330 120.200 0.074 0.000 2.299 304 E HA 0.126 4.476 4.350 -0.001 0.000 0.272 304 E C 0.509 177.215 176.600 0.176 0.000 1.043 304 E CA -0.355 56.096 56.400 0.086 0.000 0.895 304 E CB 0.392 30.116 29.700 0.041 0.000 1.011 304 E HN 0.341 nan 8.360 nan 0.000 0.432 305 I N 4.082 124.674 120.570 0.036 0.000 2.668 305 I HA -0.116 4.053 4.170 -0.001 0.000 0.285 305 I C 1.467 177.573 176.117 -0.018 0.000 1.168 305 I CA 0.483 61.773 61.300 -0.017 0.000 1.424 305 I CB 0.005 37.965 38.000 -0.066 0.000 1.377 305 I HN 0.290 nan 8.210 nan 0.000 0.560 306 V N 4.980 124.846 119.914 -0.079 0.000 3.398 306 V HA 0.297 4.416 4.120 -0.001 0.000 0.298 306 V C 0.080 176.084 176.094 -0.151 0.000 1.496 306 V CA -0.152 62.064 62.300 -0.140 0.000 1.044 306 V CB 0.212 31.856 31.823 -0.297 0.000 0.880 306 V HN 0.494 nan 8.190 nan 0.000 0.443 307 V N -1.845 118.002 119.914 -0.113 0.000 3.007 307 V HA 0.715 4.834 4.120 -0.001 0.000 0.311 307 V C -1.005 175.050 176.094 -0.064 0.000 1.120 307 V CA -0.641 61.612 62.300 -0.078 0.000 0.980 307 V CB 1.905 33.694 31.823 -0.058 0.000 1.033 307 V HN 0.386 nan 8.190 nan 0.000 0.429 308 Q N 1.940 121.708 119.800 -0.053 0.000 2.330 308 Q HA 0.774 5.113 4.340 -0.001 0.000 0.269 308 Q C -0.450 175.526 176.000 -0.041 0.000 1.022 308 Q CA -0.644 55.129 55.803 -0.051 0.000 0.796 308 Q CB 2.001 30.709 28.738 -0.049 0.000 1.271 308 Q HN 1.334 nan 8.270 nan 0.000 0.450 309 A N 2.741 125.538 122.820 -0.038 0.000 2.366 309 A HA 0.403 4.722 4.320 -0.001 0.000 0.272 309 A C -0.009 177.560 177.584 -0.026 0.000 1.135 309 A CA -0.167 51.856 52.037 -0.024 0.000 0.804 309 A CB 0.839 19.828 19.000 -0.018 0.000 1.064 309 A HN 0.684 nan 8.150 nan 0.000 0.499 310 T N 1.596 116.137 114.554 -0.021 0.000 2.799 310 T HA 0.472 4.822 4.350 -0.001 0.000 0.286 310 T C -0.258 174.434 174.700 -0.013 0.000 0.973 310 T CA -0.539 61.548 62.100 -0.022 0.000 1.035 310 T CB 0.309 69.161 68.868 -0.026 0.000 0.932 310 T HN 0.520 nan 8.240 nan 0.000 0.469 311 V N 6.890 126.797 119.914 -0.013 0.000 2.508 311 V HA 0.288 4.407 4.120 -0.001 0.000 0.281 311 V C 0.714 176.805 176.094 -0.005 0.000 1.041 311 V CA -0.360 61.935 62.300 -0.007 0.000 1.016 311 V CB 0.119 31.937 31.823 -0.009 0.000 0.984 311 V HN 0.806 nan 8.190 nan 0.000 0.478 312 L N 0.000 121.223 121.223 0.001 0.000 2.949 312 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 312 L CA 0.000 54.841 54.840 0.001 0.000 0.813 312 L CB 0.000 42.063 42.059 0.006 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502