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 3keu_1_B DATA FIRST_RESID 4 DATA SEQUENCE ECRVLSIQSH VIRGYVGNRA ATFPLQVLGF EIDAVNSVQF SNHTGYAHWK DATA SEQUENCE GQVLNSDELQ ELYEGLRLNN MNKYDYVLTG YTRDKSFLAM VVDIVQELKQ DATA SEQUENCE QNPRLVYVCD PVLGDKWDGE GSMYVPEDLL PVYKEKVVPL ADIITPNQFE DATA SEQUENCE AELLSGRKIH SQEEALRVMD MLHSMGPDTV VITSSDLPSP QGSNYLIVLG DATA SEQUENCE SQRRRNPAGS VVMERIRMDI RKVDAVFVGT GDLFAAMLLA WTHKHPNNLK DATA SEQUENCE VACEKTVSTL HHVLQRTIQC AKAQAXXXXR PSPMQLELRM VQSKRDIEDP DATA SEQUENCE EIVVQATVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.572 176.600 -0.047 0.000 1.382 4 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 4 E CB 0.000 29.670 29.700 -0.049 0.000 0.812 5 C N 4.013 123.258 119.300 -0.092 0.000 2.271 5 C HA 0.584 5.047 4.460 0.005 0.000 0.323 5 C C -0.450 174.600 174.990 0.099 0.000 1.245 5 C CA -0.448 58.558 59.018 -0.021 0.000 1.548 5 C CB -0.571 27.024 27.740 -0.242 0.000 2.214 5 C HN 0.528 nan 8.230 nan 0.000 0.477 6 R N 4.377 124.971 120.500 0.158 0.000 2.254 6 R HA 0.630 4.973 4.340 0.005 0.000 0.318 6 R C -0.933 175.626 176.300 0.431 0.000 1.031 6 R CA -0.348 55.888 56.100 0.226 0.000 0.905 6 R CB 1.457 31.783 30.300 0.044 0.000 1.050 6 R HN 0.569 nan 8.270 nan 0.000 0.456 7 V N 4.826 124.978 119.914 0.396 0.000 2.495 7 V HA 0.287 4.410 4.120 0.005 0.000 0.298 7 V C -0.754 175.442 176.094 0.170 0.000 1.031 7 V CA -0.920 61.560 62.300 0.300 0.000 0.871 7 V CB 1.843 33.729 31.823 0.105 0.000 0.988 7 V HN 0.489 nan 8.190 nan 0.000 0.432 8 L N 4.441 125.603 121.223 -0.101 0.000 2.276 8 L HA 0.626 4.968 4.340 0.005 0.000 0.286 8 L C 0.123 176.914 176.870 -0.131 0.000 1.024 8 L CA 0.512 55.127 54.840 -0.375 0.000 0.826 8 L CB 1.464 42.943 42.059 -0.967 0.000 1.211 8 L HN 0.673 nan 8.230 nan 0.000 0.422 9 S N 6.195 121.867 115.700 -0.047 0.000 2.498 9 S HA 0.611 5.084 4.470 0.005 0.000 0.324 9 S C -0.407 174.211 174.600 0.030 0.000 1.071 9 S CA -0.570 57.637 58.200 0.011 0.000 1.113 9 S CB 0.192 63.408 63.200 0.027 0.000 0.976 9 S HN 0.527 nan 8.310 nan 0.000 0.462 10 I N 5.597 126.201 120.570 0.056 0.000 2.337 10 I HA 0.410 4.582 4.170 0.005 0.000 0.285 10 I C 0.219 176.412 176.117 0.128 0.000 1.041 10 I CA -0.113 61.247 61.300 0.100 0.000 1.199 10 I CB 0.667 38.734 38.000 0.113 0.000 1.370 10 I HN 0.618 nan 8.210 nan 0.000 0.470 11 Q N 3.084 122.946 119.800 0.103 0.000 2.737 11 Q HA 0.426 4.769 4.340 0.005 0.000 0.307 11 Q C -0.864 175.169 176.000 0.054 0.000 0.905 11 Q CA -1.046 54.810 55.803 0.089 0.000 0.753 11 Q CB 2.033 30.831 28.738 0.099 0.000 1.463 11 Q HN 0.605 nan 8.270 nan 0.000 0.455 12 S N -0.173 115.547 115.700 0.034 0.000 2.592 12 S HA 0.371 4.844 4.470 0.005 0.000 0.271 12 S C -0.688 173.933 174.600 0.036 0.000 1.326 12 S CA -0.411 57.769 58.200 -0.034 0.000 1.024 12 S CB 0.699 63.815 63.200 -0.139 0.000 0.921 12 S HN 0.602 nan 8.310 nan 0.000 0.527 13 H N -0.113 118.897 119.070 -0.100 0.000 2.572 13 H HA 0.659 5.217 4.556 0.004 0.000 0.359 13 H C -0.736 174.560 175.328 -0.053 0.000 1.134 13 H CA -0.720 55.298 56.048 -0.050 0.000 1.187 13 H CB 1.422 31.172 29.762 -0.019 0.000 1.597 13 H HN 0.703 nan 8.280 nan 0.000 0.524 14 V N 3.452 123.012 119.914 -0.590 0.000 2.914 14 V HA 0.347 4.470 4.120 0.005 0.000 0.314 14 V C 0.483 176.200 176.094 -0.628 0.000 1.084 14 V CA -0.897 61.159 62.300 -0.407 0.000 0.963 14 V CB 1.550 33.251 31.823 -0.204 0.000 1.025 14 V HN 0.708 nan 8.190 nan 0.000 0.432 15 I N 0.496 120.871 120.570 -0.324 0.000 2.162 15 I HA 0.104 4.276 4.170 0.005 0.000 0.238 15 I C 1.386 177.361 176.117 -0.237 0.000 1.076 15 I CA 1.339 62.502 61.300 -0.228 0.000 1.353 15 I CB -0.668 37.272 38.000 -0.101 0.000 1.063 15 I HN 0.862 nan 8.210 nan 0.000 0.408 16 R N 1.280 121.644 120.500 -0.226 0.000 2.407 16 R HA 0.536 4.879 4.340 0.005 0.000 0.303 16 R C -0.197 175.950 176.300 -0.255 0.000 0.981 16 R CA 0.429 56.392 56.100 -0.228 0.000 0.905 16 R CB 0.865 31.043 30.300 -0.205 0.000 1.099 16 R HN 0.534 nan 8.270 nan 0.000 0.459 17 G N 2.137 110.745 108.800 -0.321 0.000 2.710 17 G HA2 -0.167 3.795 3.960 0.005 0.000 0.668 17 G HA3 -0.167 3.795 3.960 0.005 0.000 0.668 17 G C -1.676 172.852 174.900 -0.619 0.000 1.320 17 G CA -0.347 44.598 45.100 -0.258 0.000 0.860 17 G HN 0.468 nan 8.290 nan 0.000 0.538 18 Y N -0.047 120.326 120.300 0.123 0.000 2.526 18 Y HA 0.579 5.132 4.550 0.005 0.000 0.328 18 Y C 0.708 176.666 175.900 0.097 0.000 0.995 18 Y CA -0.201 57.957 58.100 0.097 0.000 1.304 18 Y CB 1.542 40.057 38.460 0.092 0.000 1.096 18 Y HN 1.185 nan 8.280 nan 0.000 0.499 19 V N -0.736 119.259 119.914 0.136 0.000 3.206 19 V HA 1.036 5.159 4.120 0.005 0.000 0.305 19 V C 0.447 176.581 176.094 0.068 0.000 1.257 19 V CA -0.434 61.918 62.300 0.088 0.000 1.057 19 V CB 1.356 33.195 31.823 0.027 0.000 1.075 19 V HN 0.998 nan 8.190 nan 0.000 0.443 20 G N 1.912 110.746 108.800 0.058 0.000 2.594 20 G HA2 -0.350 3.613 3.960 0.005 0.000 0.297 20 G HA3 -0.350 3.613 3.960 0.005 0.000 0.297 20 G C 0.682 175.643 174.900 0.102 0.000 1.273 20 G CA 0.991 46.134 45.100 0.073 0.000 0.974 20 G HN 1.263 nan 8.290 nan 0.000 0.552 21 N N 0.633 119.400 118.700 0.111 0.000 2.430 21 N HA -0.074 4.668 4.740 0.005 0.000 0.186 21 N C 2.303 177.916 175.510 0.171 0.000 1.032 21 N CA 1.104 54.232 53.050 0.130 0.000 0.893 21 N CB -0.205 38.358 38.487 0.126 0.000 0.957 21 N HN 0.409 nan 8.380 nan 0.000 0.442 22 R N 0.195 120.802 120.500 0.180 0.000 2.119 22 R HA 0.136 4.479 4.340 0.005 0.000 0.222 22 R C 1.785 178.270 176.300 0.308 0.000 1.088 22 R CA 0.674 56.898 56.100 0.206 0.000 0.984 22 R CB -0.386 29.939 30.300 0.040 0.000 0.884 22 R HN 0.171 nan 8.270 nan 0.000 0.447 23 A N 0.360 123.326 122.820 0.243 0.000 1.975 23 A HA 0.134 4.456 4.320 0.005 0.000 0.215 23 A C 2.126 179.810 177.584 0.168 0.000 1.170 23 A CA 1.267 53.445 52.037 0.236 0.000 0.656 23 A CB -0.123 18.983 19.000 0.177 0.000 0.821 23 A HN 0.280 nan 8.150 nan 0.000 0.449 24 A N -1.279 121.620 122.820 0.131 0.000 1.984 24 A HA 0.117 4.439 4.320 0.005 0.000 0.214 24 A C 2.203 179.821 177.584 0.057 0.000 1.173 24 A CA 1.767 53.844 52.037 0.068 0.000 0.673 24 A CB -0.750 18.276 19.000 0.044 0.000 0.830 24 A HN 0.354 nan 8.150 nan 0.000 0.453 25 T N -0.476 114.149 114.554 0.118 0.000 2.698 25 T HA -0.082 4.271 4.350 0.005 0.000 0.260 25 T C 1.656 176.444 174.700 0.146 0.000 1.044 25 T CA 1.539 63.709 62.100 0.117 0.000 1.149 25 T CB -0.447 68.508 68.868 0.144 0.000 0.864 25 T HN 0.421 nan 8.240 nan 0.000 0.419 26 F N 3.389 123.387 119.950 0.081 0.000 2.091 26 F HA -0.049 4.481 4.527 0.006 0.000 0.299 26 F C -1.120 174.702 175.800 0.036 0.000 1.103 26 F CA 0.824 58.866 58.000 0.069 0.000 1.228 26 F CB -1.298 37.758 39.000 0.094 0.000 0.984 26 F HN 0.170 nan 8.300 nan 0.000 0.477 27 P HA -0.146 nan 4.420 nan 0.000 0.216 27 P C 2.171 179.333 177.300 -0.230 0.000 1.153 27 P CA 1.663 64.619 63.100 -0.239 0.000 0.848 27 P CB -0.126 31.533 31.700 -0.067 0.000 0.787 28 L N -0.868 120.253 121.223 -0.169 0.000 2.083 28 L HA -0.204 4.139 4.340 0.005 0.000 0.209 28 L C 2.610 179.468 176.870 -0.020 0.000 1.083 28 L CA 1.539 56.279 54.840 -0.166 0.000 0.752 28 L CB -0.830 41.084 42.059 -0.241 0.000 0.899 28 L HN 0.032 nan 8.230 nan 0.000 0.433 29 Q N -0.879 118.879 119.800 -0.070 0.000 2.119 29 Q HA -0.154 4.188 4.340 0.005 0.000 0.201 29 Q C 2.363 178.287 176.000 -0.127 0.000 0.972 29 Q CA 1.173 56.948 55.803 -0.047 0.000 0.847 29 Q CB -0.099 28.632 28.738 -0.012 0.000 0.903 29 Q HN 0.337 nan 8.270 nan 0.000 0.433 30 V N 1.204 120.941 119.914 -0.296 0.000 2.407 30 V HA -0.225 3.898 4.120 0.005 0.000 0.248 30 V C 1.898 177.900 176.094 -0.153 0.000 1.055 30 V CA 1.447 63.563 62.300 -0.307 0.000 1.049 30 V CB -0.303 31.203 31.823 -0.529 0.000 0.662 30 V HN 0.364 nan 8.190 nan 0.000 0.455 31 L N 0.082 121.241 121.223 -0.106 0.000 2.599 31 L HA 0.267 4.609 4.340 0.005 0.000 0.230 31 L C 1.671 178.483 176.870 -0.097 0.000 1.141 31 L CA 0.837 55.642 54.840 -0.059 0.000 0.877 31 L CB -0.422 41.615 42.059 -0.036 0.000 1.009 31 L HN 0.541 nan 8.230 nan 0.000 0.447 32 G N -0.689 108.053 108.800 -0.096 0.000 2.157 32 G HA2 -0.279 3.684 3.960 0.005 0.000 0.239 32 G HA3 -0.279 3.684 3.960 0.005 0.000 0.239 32 G C 0.059 174.793 174.900 -0.278 0.000 0.982 32 G CA -0.559 44.425 45.100 -0.195 0.000 0.650 32 G HN 0.157 nan 8.290 nan 0.000 0.527 33 F N 1.335 121.191 119.950 -0.157 0.000 2.396 33 F HA 0.488 5.016 4.527 0.003 0.000 0.343 33 F C 0.938 176.690 175.800 -0.080 0.000 1.104 33 F CA -0.664 57.246 58.000 -0.150 0.000 1.161 33 F CB 0.974 39.846 39.000 -0.212 0.000 1.146 33 F HN -0.120 nan 8.300 nan 0.000 0.522 34 E N 4.310 124.571 120.200 0.101 0.000 1.861 34 E HA 0.132 4.485 4.350 0.005 0.000 0.263 34 E C -0.428 176.263 176.600 0.150 0.000 1.137 34 E CA -0.117 56.337 56.400 0.089 0.000 0.944 34 E CB 0.697 30.429 29.700 0.052 0.000 1.092 34 E HN 0.513 nan 8.360 nan 0.000 0.420 35 I N 2.148 122.798 120.570 0.133 0.000 2.315 35 I HA 0.144 4.317 4.170 0.005 0.000 0.291 35 I C -0.751 175.437 176.117 0.118 0.000 1.006 35 I CA -0.594 60.780 61.300 0.125 0.000 1.265 35 I CB 0.715 38.754 38.000 0.064 0.000 1.387 35 I HN -0.012 nan 8.210 nan 0.000 0.475 36 D N 7.753 128.241 120.400 0.146 0.000 2.280 36 D HA 0.444 5.086 4.640 0.005 0.000 0.236 36 D C -0.340 175.996 176.300 0.060 0.000 1.082 36 D CA -0.026 54.049 54.000 0.125 0.000 0.834 36 D CB 1.972 42.902 40.800 0.216 0.000 1.100 36 D HN 0.606 nan 8.370 nan 0.000 0.486 37 A N 2.447 125.295 122.820 0.047 0.000 2.252 37 A HA 0.468 4.791 4.320 0.005 0.000 0.309 37 A C -0.233 177.364 177.584 0.022 0.000 1.285 37 A CA -0.631 51.424 52.037 0.031 0.000 0.900 37 A CB 0.589 19.604 19.000 0.026 0.000 1.157 37 A HN 0.377 nan 8.150 nan 0.000 0.536 38 V N 4.855 124.788 119.914 0.031 0.000 2.333 38 V HA 0.139 4.262 4.120 0.005 0.000 0.274 38 V C -0.329 175.805 176.094 0.066 0.000 1.028 38 V CA -0.886 61.443 62.300 0.049 0.000 0.851 38 V CB 0.805 32.662 31.823 0.058 0.000 1.000 38 V HN 0.834 nan 8.190 nan 0.000 0.456 39 N N 3.437 122.165 118.700 0.047 0.000 2.401 39 N HA 0.063 4.806 4.740 0.005 0.000 0.255 39 N C 1.308 176.856 175.510 0.063 0.000 1.110 39 N CA 0.129 53.209 53.050 0.050 0.000 0.949 39 N CB 1.641 40.138 38.487 0.017 0.000 1.110 39 N HN 0.780 nan 8.380 nan 0.000 0.490 40 S N 0.670 116.389 115.700 0.031 0.000 2.489 40 S HA 0.028 4.500 4.470 0.005 0.000 0.228 40 S C 0.868 175.363 174.600 -0.175 0.000 0.995 40 S CA 0.224 58.380 58.200 -0.073 0.000 0.934 40 S CB -0.177 62.871 63.200 -0.254 0.000 0.771 40 S HN 0.429 nan 8.310 nan 0.000 0.522 41 V N -1.889 117.933 119.914 -0.154 0.000 3.216 41 V HA 0.682 4.805 4.120 0.005 0.000 0.302 41 V C -1.760 174.257 176.094 -0.129 0.000 1.286 41 V CA -1.034 61.124 62.300 -0.236 0.000 1.048 41 V CB 1.879 33.299 31.823 -0.671 0.000 1.081 41 V HN 0.235 nan 8.190 nan 0.000 0.442 42 Q N 2.003 121.805 119.800 0.005 0.000 2.337 42 Q HA 0.647 4.989 4.340 0.005 0.000 0.260 42 Q C -2.307 173.942 176.000 0.416 0.000 0.982 42 Q CA -0.454 55.450 55.803 0.169 0.000 0.734 42 Q CB 1.480 30.345 28.738 0.212 0.000 1.272 42 Q HN 0.742 nan 8.270 nan 0.000 0.461 43 F N 0.278 120.243 119.950 0.025 0.000 2.575 43 F HA 0.346 4.876 4.527 0.005 0.000 0.330 43 F C 1.525 177.308 175.800 -0.028 0.000 1.056 43 F CA -1.020 57.003 58.000 0.037 0.000 0.964 43 F CB 1.879 40.895 39.000 0.027 0.000 1.258 43 F HN 0.694 nan 8.300 nan 0.000 0.484 44 S N 0.469 116.269 115.700 0.166 0.000 2.402 44 S HA -0.019 4.453 4.470 0.005 0.000 0.229 44 S C 0.076 174.623 174.600 -0.087 0.000 1.021 44 S CA 1.139 59.342 58.200 0.005 0.000 0.974 44 S CB -0.704 62.476 63.200 -0.034 0.000 0.800 44 S HN 0.814 nan 8.310 nan 0.000 0.484 45 N N -0.598 118.078 118.700 -0.041 0.000 3.261 45 N HA 0.198 4.941 4.740 0.005 0.000 0.248 45 N C -0.868 174.644 175.510 0.004 0.000 1.498 45 N CA -0.928 52.013 53.050 -0.183 0.000 0.884 45 N CB 0.152 38.254 38.487 -0.641 0.000 1.428 45 N HN 0.355 nan 8.380 nan 0.000 0.517 46 H N -1.900 117.229 119.070 0.100 0.000 2.690 46 H HA 0.185 4.744 4.556 0.005 0.000 0.365 46 H C 0.325 175.667 175.328 0.023 0.000 1.142 46 H CA 0.437 56.516 56.048 0.052 0.000 1.417 46 H CB 0.748 30.533 29.762 0.038 0.000 1.446 46 H HN 0.835 nan 8.280 nan 0.000 0.599 47 T N -0.689 113.800 114.554 -0.108 0.000 3.228 47 T HA 0.010 4.363 4.350 0.005 0.000 0.261 47 T C 1.668 176.357 174.700 -0.019 0.000 1.171 47 T CA 0.337 62.130 62.100 -0.512 0.000 1.056 47 T CB -0.623 67.702 68.868 -0.905 0.000 0.938 47 T HN 0.734 nan 8.240 nan 0.000 0.539 48 G N -0.771 108.240 108.800 0.351 0.000 3.042 48 G HA2 0.264 4.226 3.960 0.005 0.000 0.212 48 G HA3 0.264 4.226 3.960 0.005 0.000 0.212 48 G C -0.112 174.855 174.900 0.112 0.000 1.166 48 G CA -0.472 44.756 45.100 0.212 0.000 0.767 48 G HN 0.495 nan 8.290 nan 0.000 0.546 49 Y N -0.699 119.622 120.300 0.036 0.000 2.334 49 Y HA 0.447 5.000 4.550 0.004 0.000 0.325 49 Y C 1.772 177.685 175.900 0.022 0.000 1.308 49 Y CA -0.104 57.990 58.100 -0.010 0.000 1.389 49 Y CB 1.336 39.761 38.460 -0.058 0.000 1.328 49 Y HN 0.020 nan 8.280 nan 0.000 0.532 50 A N 0.454 123.336 122.820 0.104 0.000 1.908 50 A HA -0.127 4.196 4.320 0.005 0.000 0.218 50 A C -0.044 177.269 177.584 -0.450 0.000 1.181 50 A CA 1.663 53.565 52.037 -0.225 0.000 0.627 50 A CB -0.854 17.928 19.000 -0.364 0.000 0.818 50 A HN 0.837 nan 8.150 nan 0.000 0.445 51 H N -3.089 116.038 119.070 0.095 0.000 2.834 51 H HA 0.646 5.205 4.556 0.004 0.000 0.369 51 H C -0.645 174.715 175.328 0.054 0.000 1.174 51 H CA -0.500 55.510 56.048 -0.063 0.000 1.165 51 H CB 1.005 30.693 29.762 -0.123 0.000 1.820 51 H HN 0.592 nan 8.280 nan 0.000 0.558 52 W N -0.028 121.266 121.300 -0.011 0.000 3.901 52 W HA 0.533 5.196 4.660 0.005 0.000 0.274 52 W C -2.268 174.108 176.519 -0.238 0.000 1.278 52 W CA -0.870 56.395 57.345 -0.133 0.000 1.235 52 W CB 0.936 30.326 29.460 -0.116 0.000 1.261 52 W HN 0.498 nan 8.180 nan 0.000 0.546 53 K N 1.576 121.935 120.400 -0.070 0.000 2.480 53 K HA 0.870 5.192 4.320 0.005 0.000 0.258 53 K C -0.155 176.340 176.600 -0.175 0.000 0.990 53 K CA -0.765 55.385 56.287 -0.228 0.000 0.857 53 K CB 2.804 35.190 32.500 -0.191 0.000 1.384 53 K HN 0.883 nan 8.250 nan 0.000 0.446 54 G N 0.624 109.321 108.800 -0.173 0.000 2.324 54 G HA2 0.215 4.178 3.960 0.005 0.000 0.293 54 G HA3 0.215 4.178 3.960 0.005 0.000 0.293 54 G C -2.069 172.967 174.900 0.226 0.000 1.297 54 G CA -0.762 44.397 45.100 0.099 0.000 0.853 54 G HN 0.355 nan 8.290 nan 0.000 0.535 55 Q N -1.363 118.687 119.800 0.417 0.000 2.416 55 Q HA 0.768 5.111 4.340 0.005 0.000 0.279 55 Q C 0.027 176.243 176.000 0.360 0.000 1.101 55 Q CA -0.855 55.143 55.803 0.326 0.000 0.830 55 Q CB 2.659 31.511 28.738 0.189 0.000 1.402 55 Q HN 1.444 nan 8.270 nan 0.000 0.445 56 V N -1.371 118.684 119.914 0.236 0.000 3.046 56 V HA 0.721 4.844 4.120 0.005 0.000 0.316 56 V C -1.173 174.975 176.094 0.089 0.000 1.104 56 V CA -1.156 61.216 62.300 0.119 0.000 1.006 56 V CB 1.658 33.541 31.823 0.100 0.000 1.058 56 V HN 0.657 nan 8.190 nan 0.000 0.440 57 L N 3.844 125.096 121.223 0.048 0.000 2.289 57 L HA 0.603 4.945 4.340 0.005 0.000 0.285 57 L C -0.062 176.952 176.870 0.239 0.000 1.049 57 L CA 0.156 55.087 54.840 0.152 0.000 0.804 57 L CB 0.987 43.179 42.059 0.222 0.000 1.195 57 L HN 1.111 nan 8.230 nan 0.000 0.428 58 N N 1.007 119.849 118.700 0.237 0.000 2.482 58 N HA 0.291 5.034 4.740 0.005 0.000 0.279 58 N C 0.743 176.409 175.510 0.259 0.000 1.182 58 N CA -0.121 53.084 53.050 0.258 0.000 0.969 58 N CB 0.849 39.423 38.487 0.145 0.000 1.201 58 N HN 0.549 nan 8.380 nan 0.000 0.523 59 S N -0.632 115.184 115.700 0.194 0.000 2.402 59 S HA -0.248 4.225 4.470 0.005 0.000 0.233 59 S C 0.877 175.443 174.600 -0.057 0.000 1.030 59 S CA 1.281 59.453 58.200 -0.047 0.000 1.003 59 S CB -0.533 62.636 63.200 -0.051 0.000 0.813 59 S HN 0.649 nan 8.310 nan 0.000 0.477 60 D N 1.706 122.112 120.400 0.011 0.000 2.123 60 D HA -0.056 4.587 4.640 0.005 0.000 0.200 60 D C 2.039 178.350 176.300 0.019 0.000 0.976 60 D CA 1.312 55.318 54.000 0.009 0.000 0.831 60 D CB -0.254 40.562 40.800 0.026 0.000 0.974 60 D HN 0.625 nan 8.370 nan 0.000 0.469 61 E N 0.475 120.703 120.200 0.047 0.000 2.106 61 E HA -0.140 4.213 4.350 0.005 0.000 0.192 61 E C 2.111 178.738 176.600 0.046 0.000 0.984 61 E CA 0.236 56.671 56.400 0.058 0.000 0.806 61 E CB -0.010 29.741 29.700 0.087 0.000 0.750 61 E HN 0.088 nan 8.360 nan 0.000 0.458 62 L N 1.308 122.540 121.223 0.015 0.000 2.017 62 L HA -0.227 4.116 4.340 0.005 0.000 0.208 62 L C 2.438 179.287 176.870 -0.035 0.000 1.073 62 L CA 1.890 56.698 54.840 -0.053 0.000 0.745 62 L CB -0.431 41.431 42.059 -0.328 0.000 0.894 62 L HN 0.066 nan 8.230 nan 0.000 0.432 63 Q N -0.515 119.255 119.800 -0.049 0.000 2.084 63 Q HA -0.301 4.042 4.340 0.005 0.000 0.202 63 Q C 2.213 178.255 176.000 0.070 0.000 0.978 63 Q CA 2.152 57.959 55.803 0.007 0.000 0.844 63 Q CB -0.241 28.486 28.738 -0.018 0.000 0.898 63 Q HN 0.746 nan 8.270 nan 0.000 0.426 64 E N 0.089 120.314 120.200 0.041 0.000 2.051 64 E HA -0.205 4.148 4.350 0.005 0.000 0.192 64 E C 2.085 178.710 176.600 0.041 0.000 0.991 64 E CA 1.169 57.592 56.400 0.038 0.000 0.799 64 E CB -0.185 29.533 29.700 0.030 0.000 0.748 64 E HN 0.461 nan 8.360 nan 0.000 0.449 65 L N 0.030 121.285 121.223 0.053 0.000 2.079 65 L HA -0.195 4.148 4.340 0.005 0.000 0.210 65 L C 2.534 179.443 176.870 0.064 0.000 1.081 65 L CA 1.361 56.233 54.840 0.053 0.000 0.752 65 L CB -0.470 41.627 42.059 0.064 0.000 0.896 65 L HN 0.313 nan 8.230 nan 0.000 0.433 66 Y N 0.808 121.094 120.300 -0.023 0.000 2.263 66 Y HA -0.256 4.296 4.550 0.004 0.000 0.292 66 Y C 2.520 178.416 175.900 -0.007 0.000 1.130 66 Y CA 1.697 59.785 58.100 -0.021 0.000 1.179 66 Y CB -0.013 38.415 38.460 -0.053 0.000 0.998 66 Y HN 0.165 nan 8.280 nan 0.000 0.532 67 E N -0.075 120.089 120.200 -0.060 0.000 2.110 67 E HA -0.111 4.242 4.350 0.005 0.000 0.193 67 E C 2.436 178.950 176.600 -0.144 0.000 0.988 67 E CA 1.659 57.994 56.400 -0.108 0.000 0.804 67 E CB -0.917 28.774 29.700 -0.014 0.000 0.745 67 E HN 0.511 nan 8.360 nan 0.000 0.458 68 G N 0.613 109.357 108.800 -0.094 0.000 2.421 68 G HA2 -0.235 3.728 3.960 0.005 0.000 0.216 68 G HA3 -0.235 3.728 3.960 0.005 0.000 0.216 68 G C 1.605 176.440 174.900 -0.109 0.000 1.171 68 G CA 0.974 46.029 45.100 -0.075 0.000 0.775 68 G HN 0.305 nan 8.290 nan 0.000 0.543 69 L N -0.436 120.695 121.223 -0.153 0.000 2.017 69 L HA -0.041 4.301 4.340 0.005 0.000 0.208 69 L C 3.014 179.760 176.870 -0.208 0.000 1.073 69 L CA 1.158 55.910 54.840 -0.146 0.000 0.745 69 L CB -0.386 41.602 42.059 -0.118 0.000 0.894 69 L HN 0.143 nan 8.230 nan 0.000 0.432 70 R N 0.361 120.641 120.500 -0.366 0.000 2.081 70 R HA -0.141 4.202 4.340 0.005 0.000 0.235 70 R C 2.331 178.538 176.300 -0.154 0.000 1.131 70 R CA 1.280 57.200 56.100 -0.299 0.000 0.960 70 R CB -0.262 29.803 30.300 -0.392 0.000 0.856 70 R HN 0.337 nan 8.270 nan 0.000 0.436 71 L N 0.749 121.895 121.223 -0.129 0.000 2.187 71 L HA -0.179 4.164 4.340 0.005 0.000 0.213 71 L C 1.266 178.098 176.870 -0.064 0.000 1.100 71 L CA 1.011 55.805 54.840 -0.077 0.000 0.765 71 L CB -0.270 41.753 42.059 -0.060 0.000 0.904 71 L HN 0.224 nan 8.230 nan 0.000 0.437 72 N N -0.119 118.538 118.700 -0.071 0.000 2.230 72 N HA -0.021 4.721 4.740 0.005 0.000 0.202 72 N C 0.095 175.570 175.510 -0.058 0.000 1.119 72 N CA 0.087 53.104 53.050 -0.055 0.000 0.851 72 N CB 0.326 38.785 38.487 -0.046 0.000 0.990 72 N HN 0.164 nan 8.380 nan 0.000 0.497 73 N N 0.115 118.773 118.700 -0.070 0.000 2.747 73 N HA -0.174 4.569 4.740 0.005 0.000 0.249 73 N C -0.195 175.271 175.510 -0.072 0.000 1.107 73 N CA 0.516 53.527 53.050 -0.064 0.000 0.707 73 N CB -1.210 37.248 38.487 -0.049 0.000 1.054 73 N HN 0.265 nan 8.380 nan 0.000 0.555 74 M N -0.367 119.185 119.600 -0.081 0.000 2.549 74 M HA 0.161 4.644 4.480 0.005 0.000 0.273 74 M C 0.392 176.647 176.300 -0.075 0.000 1.213 74 M CA -0.147 55.098 55.300 -0.091 0.000 0.976 74 M CB 0.182 32.748 32.600 -0.057 0.000 1.457 74 M HN 0.249 nan 8.290 nan 0.000 0.485 75 N N 1.554 120.232 118.700 -0.037 0.000 3.324 75 N HA 0.140 4.882 4.740 0.005 0.000 0.302 75 N C -1.091 174.472 175.510 0.089 0.000 1.360 75 N CA -0.204 52.916 53.050 0.117 0.000 1.190 75 N CB 0.050 38.571 38.487 0.056 0.000 1.462 75 N HN 0.195 nan 8.380 nan 0.000 0.532 76 K N 1.639 121.966 120.400 -0.121 0.000 2.604 76 K HA 0.289 4.612 4.320 0.005 0.000 0.247 76 K C -1.494 174.901 176.600 -0.341 0.000 0.956 76 K CA -0.421 55.791 56.287 -0.124 0.000 0.896 76 K CB 1.161 33.584 32.500 -0.129 0.000 1.131 76 K HN 0.149 nan 8.250 nan 0.000 0.440 77 Y N 0.311 120.638 120.300 0.044 0.000 2.536 77 Y HA 0.199 4.751 4.550 0.004 0.000 0.347 77 Y C 0.825 176.751 175.900 0.043 0.000 1.000 77 Y CA -0.687 57.449 58.100 0.060 0.000 1.051 77 Y CB 1.809 40.314 38.460 0.075 0.000 1.259 77 Y HN 0.509 nan 8.280 nan 0.000 0.468 78 D N 0.511 121.049 120.400 0.231 0.000 2.277 78 D HA -0.000 4.643 4.640 0.005 0.000 0.209 78 D C -0.669 175.597 176.300 -0.057 0.000 0.970 78 D CA 1.348 55.407 54.000 0.098 0.000 0.874 78 D CB 0.510 41.423 40.800 0.187 0.000 0.982 78 D HN 0.349 nan 8.370 nan 0.000 0.504 79 Y N -0.516 119.896 120.300 0.187 0.000 2.553 79 Y HA 0.431 4.983 4.550 0.002 0.000 0.347 79 Y C -0.365 175.599 175.900 0.107 0.000 1.019 79 Y CA -0.953 57.232 58.100 0.142 0.000 1.032 79 Y CB 2.309 40.825 38.460 0.094 0.000 1.284 79 Y HN -0.421 nan 8.280 nan 0.000 0.466 80 V N 3.355 123.436 119.914 0.278 0.000 2.709 80 V HA 0.543 4.666 4.120 0.005 0.000 0.308 80 V C -1.475 174.802 176.094 0.305 0.000 1.062 80 V CA -0.723 61.669 62.300 0.153 0.000 0.901 80 V CB 2.196 34.002 31.823 -0.028 0.000 1.003 80 V HN 0.524 nan 8.190 nan 0.000 0.425 81 L N 5.009 126.351 121.223 0.199 0.000 2.409 81 L HA 0.899 5.242 4.340 0.005 0.000 0.272 81 L C -0.131 176.861 176.870 0.203 0.000 0.980 81 L CA 0.276 55.236 54.840 0.200 0.000 0.826 81 L CB 2.194 44.304 42.059 0.085 0.000 1.268 81 L HN 0.893 nan 8.230 nan 0.000 0.407 82 T N 1.172 115.889 114.554 0.271 0.000 2.906 82 T HA 0.974 5.326 4.350 0.005 0.000 0.295 82 T C -0.172 174.643 174.700 0.192 0.000 1.061 82 T CA -0.074 62.173 62.100 0.245 0.000 1.000 82 T CB 1.889 70.960 68.868 0.339 0.000 1.103 82 T HN 0.832 nan 8.240 nan 0.000 0.486 83 G N 0.207 109.115 108.800 0.181 0.000 3.187 83 G HA2 0.421 4.384 3.960 0.005 0.000 0.175 83 G HA3 0.421 4.384 3.960 0.005 0.000 0.175 83 G C -1.138 173.881 174.900 0.198 0.000 1.112 83 G CA -0.927 44.278 45.100 0.173 0.000 0.821 83 G HN 0.883 nan 8.290 nan 0.000 0.636 84 Y N 2.383 122.742 120.300 0.097 0.000 2.815 84 Y HA 0.360 4.913 4.550 0.004 0.000 0.346 84 Y C -0.286 175.652 175.900 0.064 0.000 1.267 84 Y CA 0.578 58.737 58.100 0.098 0.000 1.604 84 Y CB -0.118 38.375 38.460 0.055 0.000 1.218 84 Y HN 0.205 nan 8.280 nan 0.000 0.527 85 T N 7.959 122.217 114.554 -0.493 0.000 2.824 85 T HA 0.313 4.666 4.350 0.005 0.000 0.282 85 T C 0.698 175.029 174.700 -0.614 0.000 0.993 85 T CA -0.876 60.963 62.100 -0.434 0.000 0.967 85 T CB 1.375 70.201 68.868 -0.069 0.000 0.960 85 T HN 0.769 nan 8.240 nan 0.000 0.441 86 R N 1.291 121.455 120.500 -0.560 0.000 2.237 86 R HA 0.297 4.640 4.340 0.005 0.000 0.195 86 R C -0.027 176.203 176.300 -0.117 0.000 0.956 86 R CA -0.125 55.779 56.100 -0.327 0.000 1.029 86 R CB 0.264 30.466 30.300 -0.164 0.000 0.972 86 R HN 0.518 nan 8.270 nan 0.000 0.493 87 D N 0.804 121.143 120.400 -0.100 0.000 2.505 87 D HA 0.123 4.765 4.640 0.005 0.000 0.249 87 D C 0.469 176.799 176.300 0.051 0.000 1.082 87 D CA -0.784 53.221 54.000 0.008 0.000 0.839 87 D CB 2.074 42.900 40.800 0.043 0.000 1.317 87 D HN -0.024 nan 8.370 nan 0.000 0.497 88 K N 1.833 122.250 120.400 0.028 0.000 2.032 88 K HA -0.187 4.136 4.320 0.005 0.000 0.209 88 K C 1.621 178.229 176.600 0.012 0.000 1.048 88 K CA 1.912 58.200 56.287 0.002 0.000 0.927 88 K CB -0.125 32.376 32.500 0.001 0.000 0.712 88 K HN 0.504 nan 8.250 nan 0.000 0.441 89 S N -0.249 115.475 115.700 0.039 0.000 2.423 89 S HA -0.149 4.324 4.470 0.005 0.000 0.231 89 S C 1.851 176.466 174.600 0.025 0.000 1.014 89 S CA 0.697 58.910 58.200 0.023 0.000 0.965 89 S CB -0.546 62.674 63.200 0.033 0.000 0.785 89 S HN 0.421 nan 8.310 nan 0.000 0.495 90 F N 1.603 121.518 119.950 -0.059 0.000 2.098 90 F HA 0.127 4.656 4.527 0.004 0.000 0.294 90 F C 2.037 177.779 175.800 -0.096 0.000 1.107 90 F CA 1.011 58.972 58.000 -0.065 0.000 1.234 90 F CB -0.465 38.500 39.000 -0.057 0.000 1.002 90 F HN 0.227 nan 8.300 nan 0.000 0.472 91 L N 0.754 122.051 121.223 0.123 0.000 2.043 91 L HA -0.162 4.181 4.340 0.005 0.000 0.212 91 L C 2.409 179.202 176.870 -0.128 0.000 1.075 91 L CA 2.103 56.921 54.840 -0.037 0.000 0.752 91 L CB -1.305 40.660 42.059 -0.157 0.000 0.891 91 L HN 0.202 nan 8.230 nan 0.000 0.432 92 A N -1.438 121.313 122.820 -0.114 0.000 1.930 92 A HA -0.231 4.092 4.320 0.005 0.000 0.217 92 A C 2.265 179.750 177.584 -0.164 0.000 1.175 92 A CA 1.925 53.888 52.037 -0.123 0.000 0.627 92 A CB -0.611 18.335 19.000 -0.089 0.000 0.815 92 A HN 0.502 nan 8.150 nan 0.000 0.443 93 M N -0.190 119.282 119.600 -0.213 0.000 2.175 93 M HA -0.031 4.452 4.480 0.005 0.000 0.264 93 M C 1.848 177.943 176.300 -0.340 0.000 1.063 93 M CA 1.524 56.653 55.300 -0.285 0.000 1.119 93 M CB -0.698 31.680 32.600 -0.371 0.000 1.377 93 M HN 0.095 nan 8.290 nan 0.000 0.415 94 V N -0.856 118.849 119.914 -0.348 0.000 2.343 94 V HA -0.235 3.888 4.120 0.005 0.000 0.247 94 V C 2.385 178.306 176.094 -0.289 0.000 1.051 94 V CA 1.621 63.735 62.300 -0.311 0.000 1.036 94 V CB -0.751 30.967 31.823 -0.176 0.000 0.654 94 V HN 0.358 nan 8.190 nan 0.000 0.451 95 V N 0.184 119.965 119.914 -0.222 0.000 2.295 95 V HA -0.263 3.860 4.120 0.005 0.000 0.246 95 V C 2.281 178.251 176.094 -0.206 0.000 1.049 95 V CA 2.264 64.451 62.300 -0.188 0.000 1.024 95 V CB -0.671 31.078 31.823 -0.123 0.000 0.648 95 V HN 0.590 nan 8.190 nan 0.000 0.447 96 D N -0.178 120.097 120.400 -0.207 0.000 2.144 96 D HA -0.121 4.521 4.640 0.005 0.000 0.199 96 D C 2.071 178.203 176.300 -0.280 0.000 0.984 96 D CA 1.315 55.195 54.000 -0.200 0.000 0.834 96 D CB -0.086 40.607 40.800 -0.178 0.000 0.955 96 D HN 0.414 nan 8.370 nan 0.000 0.465 97 I N 0.526 120.859 120.570 -0.395 0.000 2.202 97 I HA -0.209 3.963 4.170 0.005 0.000 0.242 97 I C 2.458 178.326 176.117 -0.416 0.000 1.091 97 I CA 0.568 61.517 61.300 -0.585 0.000 1.368 97 I CB -0.159 37.422 38.000 -0.698 0.000 1.058 97 I HN -0.136 nan 8.210 nan 0.000 0.410 98 V N 0.641 120.328 119.914 -0.377 0.000 2.469 98 V HA -0.302 3.821 4.120 0.005 0.000 0.251 98 V C 2.414 178.382 176.094 -0.210 0.000 1.064 98 V CA 1.771 63.860 62.300 -0.353 0.000 1.066 98 V CB -0.739 30.741 31.823 -0.571 0.000 0.667 98 V HN 0.492 nan 8.190 nan 0.000 0.461 99 Q N -0.421 119.273 119.800 -0.177 0.000 2.046 99 Q HA -0.251 4.092 4.340 0.005 0.000 0.200 99 Q C 2.370 178.328 176.000 -0.070 0.000 0.975 99 Q CA 1.810 57.553 55.803 -0.100 0.000 0.836 99 Q CB -0.198 28.489 28.738 -0.085 0.000 0.896 99 Q HN 0.675 nan 8.270 nan 0.000 0.428 100 E N 0.663 120.813 120.200 -0.083 0.000 2.110 100 E HA -0.173 4.179 4.350 0.005 0.000 0.193 100 E C 2.026 178.642 176.600 0.027 0.000 0.988 100 E CA 0.635 57.026 56.400 -0.015 0.000 0.804 100 E CB 0.031 29.739 29.700 0.014 0.000 0.745 100 E HN 0.284 nan 8.360 nan 0.000 0.458 101 L N 0.448 121.675 121.223 0.008 0.000 2.046 101 L HA -0.194 4.149 4.340 0.005 0.000 0.208 101 L C 2.507 179.400 176.870 0.039 0.000 1.077 101 L CA 1.220 56.101 54.840 0.067 0.000 0.747 101 L CB -0.278 41.815 42.059 0.056 0.000 0.896 101 L HN 0.033 nan 8.230 nan 0.000 0.432 102 K N -0.320 120.079 120.400 -0.001 0.000 2.211 102 K HA -0.236 4.087 4.320 0.005 0.000 0.203 102 K C 2.121 178.728 176.600 0.011 0.000 1.050 102 K CA 1.226 57.515 56.287 0.005 0.000 0.945 102 K CB -0.024 32.473 32.500 -0.005 0.000 0.732 102 K HN 0.347 nan 8.250 nan 0.000 0.451 103 Q N 0.445 120.251 119.800 0.011 0.000 2.137 103 Q HA -0.142 4.201 4.340 0.005 0.000 0.198 103 Q C 1.934 177.947 176.000 0.021 0.000 0.960 103 Q CA 0.974 56.785 55.803 0.014 0.000 0.847 103 Q CB 0.259 29.005 28.738 0.012 0.000 0.915 103 Q HN 0.168 nan 8.270 nan 0.000 0.448 104 Q N 0.327 120.148 119.800 0.035 0.000 2.167 104 Q HA -0.042 4.301 4.340 0.005 0.000 0.202 104 Q C 0.114 176.130 176.000 0.027 0.000 0.970 104 Q CA 0.919 56.744 55.803 0.037 0.000 0.855 104 Q CB 0.145 28.920 28.738 0.061 0.000 0.911 104 Q HN 0.242 nan 8.270 nan 0.000 0.438 105 N N -0.737 117.980 118.700 0.029 0.000 2.621 105 N HA 0.174 4.917 4.740 0.005 0.000 0.271 105 N C -2.534 172.984 175.510 0.013 0.000 1.181 105 N CA -1.579 51.482 53.050 0.019 0.000 0.805 105 N CB 1.558 40.060 38.487 0.025 0.000 1.351 105 N HN -0.279 nan 8.380 nan 0.000 0.539 106 P HA 0.011 nan 4.420 nan 0.000 0.228 106 P C 0.487 177.787 177.300 0.000 0.000 1.151 106 P CA 0.921 64.025 63.100 0.006 0.000 0.770 106 P CB 0.268 31.972 31.700 0.006 0.000 0.786 107 R N -1.247 119.248 120.500 -0.007 0.000 2.317 107 R HA 0.188 4.531 4.340 0.005 0.000 0.208 107 R C 0.713 176.979 176.300 -0.057 0.000 0.914 107 R CA -0.426 55.661 56.100 -0.022 0.000 1.060 107 R CB -0.397 29.893 30.300 -0.016 0.000 1.015 107 R HN 0.225 nan 8.270 nan 0.000 0.498 108 L N 1.716 122.914 121.223 -0.041 0.000 2.540 108 L HA 0.028 4.371 4.340 0.005 0.000 0.276 108 L C -0.473 176.344 176.870 -0.088 0.000 1.212 108 L CA 0.134 54.934 54.840 -0.067 0.000 0.893 108 L CB 0.701 42.762 42.059 0.003 0.000 1.138 108 L HN -0.198 nan 8.230 nan 0.000 0.491 109 V N 6.553 126.331 119.914 -0.227 0.000 2.370 109 V HA 0.170 4.293 4.120 0.005 0.000 0.279 109 V C -0.476 175.681 176.094 0.105 0.000 1.029 109 V CA -0.337 61.881 62.300 -0.135 0.000 0.870 109 V CB 1.084 32.683 31.823 -0.374 0.000 0.984 109 V HN 0.634 nan 8.190 nan 0.000 0.451 110 Y N 4.975 125.289 120.300 0.024 0.000 2.404 110 Y HA 0.544 5.097 4.550 0.004 0.000 0.344 110 Y C -0.244 175.715 175.900 0.098 0.000 0.970 110 Y CA -0.870 57.267 58.100 0.062 0.000 1.180 110 Y CB 1.373 39.854 38.460 0.035 0.000 1.138 110 Y HN 0.422 nan 8.280 nan 0.000 0.510 111 V N 7.334 127.342 119.914 0.157 0.000 2.348 111 V HA 0.113 4.235 4.120 0.005 0.000 0.270 111 V C -0.259 175.708 176.094 -0.213 0.000 1.037 111 V CA -0.608 61.681 62.300 -0.019 0.000 0.872 111 V CB 0.696 32.584 31.823 0.109 0.000 1.002 111 V HN 0.899 nan 8.190 nan 0.000 0.464 112 C N 5.126 124.175 119.300 -0.417 0.000 2.319 112 C HA 0.564 5.026 4.460 0.005 0.000 0.323 112 C C -0.268 174.643 174.990 -0.132 0.000 1.277 112 C CA -0.663 58.140 59.018 -0.359 0.000 1.517 112 C CB 0.525 27.885 27.740 -0.633 0.000 2.206 112 C HN 0.891 nan 8.230 nan 0.000 0.486 113 D N 7.445 127.830 120.400 -0.025 0.000 2.396 113 D HA 0.341 4.983 4.640 0.005 0.000 0.225 113 D C -2.064 174.206 176.300 -0.050 0.000 1.121 113 D CA -1.937 52.049 54.000 -0.023 0.000 0.853 113 D CB 1.472 42.294 40.800 0.037 0.000 1.043 113 D HN 0.508 nan 8.370 nan 0.000 0.500 114 P HA 0.054 nan 4.420 nan 0.000 0.231 114 P C -0.267 176.759 177.300 -0.456 0.000 1.811 114 P CA -0.394 62.367 63.100 -0.566 0.000 1.051 114 P CB 0.112 31.450 31.700 -0.603 0.000 1.951 115 V N 4.448 124.252 119.914 -0.184 0.000 2.425 115 V HA -0.010 4.112 4.120 0.005 0.000 0.276 115 V C 1.696 177.775 176.094 -0.026 0.000 1.017 115 V CA 0.782 63.084 62.300 0.004 0.000 1.062 115 V CB 0.167 32.141 31.823 0.251 0.000 0.997 115 V HN 0.396 nan 8.190 nan 0.000 0.476 116 L N 3.952 125.116 121.223 -0.099 0.000 2.806 116 L HA 0.619 4.962 4.340 0.005 0.000 0.242 116 L C 1.035 177.780 176.870 -0.208 0.000 1.068 116 L CA 0.706 55.497 54.840 -0.081 0.000 0.923 116 L CB 0.617 42.606 42.059 -0.116 0.000 1.364 116 L HN 0.807 nan 8.230 nan 0.000 0.511 117 G N -1.322 107.213 108.800 -0.441 0.000 2.336 117 G HA2 0.310 4.273 3.960 0.005 0.000 0.286 117 G HA3 0.310 4.273 3.960 0.005 0.000 0.286 117 G C -2.332 172.175 174.900 -0.656 0.000 1.269 117 G CA -0.224 44.303 45.100 -0.955 0.000 0.873 117 G HN -0.139 nan 8.290 nan 0.000 0.494 118 D N -1.118 118.703 120.400 -0.965 0.000 2.779 118 D HA 0.447 5.090 4.640 0.005 0.000 0.331 118 D C -1.257 174.224 176.300 -1.364 0.000 1.331 118 D CA -0.443 52.988 54.000 -0.948 0.000 0.866 118 D CB 1.675 41.984 40.800 -0.817 0.000 1.409 118 D HN 0.403 nan 8.370 nan 0.000 0.486 119 K N 0.663 120.460 120.400 -1.004 0.000 2.274 119 K HA 0.398 4.721 4.320 0.005 0.000 0.262 119 K C -0.734 175.431 176.600 -0.726 0.000 0.961 119 K CA -0.750 55.135 56.287 -0.669 0.000 0.833 119 K CB 1.992 34.311 32.500 -0.301 0.000 1.102 119 K HN 0.232 nan 8.250 nan 0.000 0.436 120 W N 4.135 125.375 121.300 -0.100 0.000 2.282 120 W HA 0.114 4.777 4.660 0.005 0.000 0.322 120 W C 0.029 176.522 176.519 -0.043 0.000 1.011 120 W CA -0.238 57.071 57.345 -0.060 0.000 1.392 120 W CB 0.262 29.687 29.460 -0.058 0.000 1.215 120 W HN 0.777 nan 8.180 nan 0.000 0.394 121 D N 0.918 121.357 120.400 0.065 0.000 4.089 121 D HA -0.222 4.421 4.640 0.005 0.000 0.141 121 D C 1.507 177.821 176.300 0.024 0.000 0.858 121 D CA 2.363 56.390 54.000 0.045 0.000 1.094 121 D CB -1.224 39.617 40.800 0.069 0.000 0.550 121 D HN 0.489 nan 8.370 nan 0.000 0.562 122 G N 0.816 109.641 108.800 0.041 0.000 2.395 122 G HA2 -0.011 3.952 3.960 0.005 0.000 0.214 122 G HA3 -0.011 3.952 3.960 0.005 0.000 0.214 122 G C 0.279 175.204 174.900 0.042 0.000 1.177 122 G CA 0.888 46.010 45.100 0.037 0.000 0.794 122 G HN 0.491 nan 8.290 nan 0.000 0.532 123 E N 0.195 120.433 120.200 0.063 0.000 2.366 123 E HA 0.483 4.836 4.350 0.005 0.000 0.266 123 E C -0.044 176.590 176.600 0.056 0.000 1.051 123 E CA -0.308 56.136 56.400 0.073 0.000 0.884 123 E CB 1.364 31.116 29.700 0.086 0.000 1.006 123 E HN 0.207 nan 8.360 nan 0.000 0.417 124 G N 0.589 109.391 108.800 0.004 0.000 2.453 124 G HA2 0.549 4.512 3.960 0.005 0.000 0.323 124 G HA3 0.549 4.512 3.960 0.005 0.000 0.323 124 G C -0.893 173.856 174.900 -0.252 0.000 1.198 124 G CA -0.548 44.394 45.100 -0.263 0.000 0.959 124 G HN 0.484 nan 8.290 nan 0.000 0.482 125 S N 0.492 115.931 115.700 -0.435 0.000 2.570 125 S HA 0.652 5.124 4.470 0.005 0.000 0.270 125 S C -0.453 174.079 174.600 -0.114 0.000 1.149 125 S CA -0.898 57.248 58.200 -0.091 0.000 0.837 125 S CB 1.503 64.770 63.200 0.111 0.000 1.124 125 S HN 0.578 nan 8.310 nan 0.000 0.465 126 M N 2.041 121.731 119.600 0.151 0.000 2.255 126 M HA 0.319 4.801 4.480 0.005 0.000 0.336 126 M C -0.653 175.761 176.300 0.190 0.000 1.135 126 M CA -0.309 55.088 55.300 0.161 0.000 1.145 126 M CB 0.472 33.204 32.600 0.221 0.000 1.473 126 M HN 0.946 nan 8.290 nan 0.000 0.462 127 Y N -0.373 120.071 120.300 0.240 0.000 2.685 127 Y HA 0.719 5.272 4.550 0.004 0.000 0.257 127 Y C -1.033 175.011 175.900 0.239 0.000 1.053 127 Y CA -0.790 57.434 58.100 0.206 0.000 1.106 127 Y CB 0.257 38.843 38.460 0.209 0.000 1.193 127 Y HN 0.302 nan 8.280 nan 0.000 0.602 128 V N 0.888 121.006 119.914 0.340 0.000 3.120 128 V HA 0.442 4.565 4.120 0.005 0.000 0.303 128 V C -2.566 173.629 176.094 0.168 0.000 1.238 128 V CA -2.383 60.069 62.300 0.253 0.000 1.008 128 V CB 2.987 34.938 31.823 0.212 0.000 1.064 128 V HN 0.049 nan 8.190 nan 0.000 0.434 129 P HA 0.149 nan 4.420 nan 0.000 0.264 129 P C 0.632 177.989 177.300 0.095 0.000 1.193 129 P CA 0.269 63.429 63.100 0.099 0.000 0.763 129 P CB 0.459 32.203 31.700 0.074 0.000 0.810 130 E N 1.991 122.243 120.200 0.088 0.000 2.219 130 E HA -0.235 4.118 4.350 0.005 0.000 0.198 130 E C 0.939 177.577 176.600 0.063 0.000 0.998 130 E CA 1.398 57.844 56.400 0.077 0.000 0.818 130 E CB -0.168 29.572 29.700 0.067 0.000 0.741 130 E HN 0.641 nan 8.360 nan 0.000 0.477 131 D N 0.081 120.514 120.400 0.054 0.000 2.378 131 D HA -0.109 4.533 4.640 0.005 0.000 0.227 131 D C 1.455 177.777 176.300 0.036 0.000 1.012 131 D CA 0.308 54.332 54.000 0.039 0.000 0.905 131 D CB -0.027 40.791 40.800 0.031 0.000 0.895 131 D HN 0.121 nan 8.370 nan 0.000 0.532 132 L N -0.354 120.905 121.223 0.061 0.000 2.249 132 L HA 0.133 4.476 4.340 0.005 0.000 0.207 132 L C 2.045 178.996 176.870 0.135 0.000 1.090 132 L CA 0.392 55.269 54.840 0.061 0.000 0.802 132 L CB -0.546 41.582 42.059 0.116 0.000 0.947 132 L HN 0.090 nan 8.230 nan 0.000 0.453 133 L N 0.647 121.959 121.223 0.149 0.000 2.081 133 L HA -0.150 4.193 4.340 0.005 0.000 0.212 133 L C -0.618 176.314 176.870 0.103 0.000 1.080 133 L CA 2.238 57.163 54.840 0.142 0.000 0.754 133 L CB -1.448 40.642 42.059 0.052 0.000 0.893 133 L HN 0.150 nan 8.230 nan 0.000 0.433 134 P HA -0.060 nan 4.420 nan 0.000 0.220 134 P C 2.040 179.355 177.300 0.024 0.000 1.152 134 P CA 1.033 64.152 63.100 0.032 0.000 0.812 134 P CB 0.098 31.808 31.700 0.016 0.000 0.792 135 V N -1.508 118.405 119.914 -0.003 0.000 2.343 135 V HA -0.267 3.855 4.120 0.005 0.000 0.247 135 V C 2.112 178.173 176.094 -0.056 0.000 1.051 135 V CA 1.780 64.042 62.300 -0.063 0.000 1.036 135 V CB -1.435 30.304 31.823 -0.141 0.000 0.654 135 V HN 0.090 nan 8.190 nan 0.000 0.451 136 Y N 0.573 120.873 120.300 -0.000 0.000 2.145 136 Y HA -0.236 4.316 4.550 0.004 0.000 0.286 136 Y C 2.637 178.530 175.900 -0.012 0.000 1.145 136 Y CA 1.865 59.963 58.100 -0.003 0.000 1.148 136 Y CB -0.184 38.265 38.460 -0.019 0.000 0.981 136 Y HN 0.144 nan 8.280 nan 0.000 0.507 137 K N 0.020 120.508 120.400 0.147 0.000 2.032 137 K HA -0.213 4.110 4.320 0.005 0.000 0.209 137 K C 1.605 178.232 176.600 0.045 0.000 1.048 137 K CA 2.092 58.420 56.287 0.067 0.000 0.927 137 K CB -0.161 32.359 32.500 0.034 0.000 0.712 137 K HN 0.502 nan 8.250 nan 0.000 0.441 138 E N -0.458 119.763 120.200 0.035 0.000 2.389 138 E HA 0.020 4.372 4.350 0.005 0.000 0.199 138 E C 1.519 178.129 176.600 0.017 0.000 0.978 138 E CA 0.276 56.688 56.400 0.020 0.000 0.912 138 E CB 0.461 30.166 29.700 0.009 0.000 0.907 138 E HN 0.061 nan 8.360 nan 0.000 0.494 139 K N 0.391 120.800 120.400 0.015 0.000 2.325 139 K HA 0.141 4.464 4.320 0.005 0.000 0.203 139 K C 2.144 178.767 176.600 0.040 0.000 1.128 139 K CA 0.432 56.722 56.287 0.006 0.000 0.931 139 K CB 0.092 32.573 32.500 -0.032 0.000 1.125 139 K HN -0.036 nan 8.250 nan 0.000 0.487 140 V N 1.486 121.438 119.914 0.062 0.000 2.273 140 V HA -0.120 4.003 4.120 0.005 0.000 0.242 140 V C 2.467 178.674 176.094 0.188 0.000 1.035 140 V CA 1.192 63.589 62.300 0.162 0.000 1.013 140 V CB -0.553 31.376 31.823 0.176 0.000 0.652 140 V HN -0.123 nan 8.190 nan 0.000 0.452 141 V N 0.658 120.662 119.914 0.150 0.000 2.380 141 V HA -0.162 3.961 4.120 0.005 0.000 0.251 141 V C -0.017 176.113 176.094 0.059 0.000 1.063 141 V CA 2.460 64.804 62.300 0.074 0.000 1.055 141 V CB -1.762 30.087 31.823 0.044 0.000 0.657 141 V HN 0.489 nan 8.190 nan 0.000 0.455 142 P HA -0.090 nan 4.420 nan 0.000 0.222 142 P C 1.740 179.087 177.300 0.078 0.000 1.147 142 P CA 1.247 64.381 63.100 0.057 0.000 0.790 142 P CB 0.032 31.759 31.700 0.045 0.000 0.780 143 L N -2.281 119.016 121.223 0.123 0.000 2.477 143 L HA 0.189 4.531 4.340 0.005 0.000 0.220 143 L C 1.016 178.047 176.870 0.269 0.000 1.106 143 L CA -0.311 54.636 54.840 0.179 0.000 0.851 143 L CB -0.295 41.887 42.059 0.206 0.000 0.994 143 L HN -0.119 nan 8.230 nan 0.000 0.462 144 A N -0.354 122.559 122.820 0.155 0.000 2.388 144 A HA 0.132 4.455 4.320 0.005 0.000 0.257 144 A C 0.280 177.869 177.584 0.007 0.000 1.095 144 A CA -0.302 51.712 52.037 -0.038 0.000 0.791 144 A CB 0.296 19.145 19.000 -0.252 0.000 1.029 144 A HN 0.179 nan 8.150 nan 0.000 0.489 145 D N 0.673 121.079 120.400 0.009 0.000 2.380 145 D HA 0.190 4.833 4.640 0.005 0.000 0.212 145 D C -0.036 176.288 176.300 0.039 0.000 1.021 145 D CA 1.044 55.073 54.000 0.048 0.000 0.884 145 D CB 0.473 41.316 40.800 0.073 0.000 1.001 145 D HN 0.506 nan 8.370 nan 0.000 0.506 146 I N 2.166 122.733 120.570 -0.006 0.000 2.512 146 I HA 0.316 4.489 4.170 0.005 0.000 0.287 146 I C -0.643 175.434 176.117 -0.066 0.000 1.069 146 I CA -0.870 60.435 61.300 0.008 0.000 1.056 146 I CB 2.385 40.425 38.000 0.068 0.000 1.229 146 I HN -0.191 nan 8.210 nan 0.000 0.429 147 I N 2.396 122.929 120.570 -0.063 0.000 2.740 147 I HA 0.690 4.863 4.170 0.005 0.000 0.303 147 I C 0.082 176.159 176.117 -0.066 0.000 1.044 147 I CA -0.457 60.784 61.300 -0.099 0.000 1.064 147 I CB 2.410 40.333 38.000 -0.130 0.000 1.249 147 I HN 0.575 nan 8.210 nan 0.000 0.433 148 T N 1.182 115.691 114.554 -0.075 0.000 3.514 148 T HA 0.479 4.832 4.350 0.005 0.000 0.259 148 T C -2.525 172.089 174.700 -0.144 0.000 1.466 148 T CA -1.459 60.593 62.100 -0.081 0.000 1.562 148 T CB 0.049 68.913 68.868 -0.005 0.000 0.924 148 T HN 0.539 nan 8.240 nan 0.000 0.678 149 P HA 0.284 nan 4.420 nan 0.000 0.276 149 P C -0.407 176.786 177.300 -0.179 0.000 1.244 149 P CA -0.413 62.584 63.100 -0.173 0.000 0.801 149 P CB 1.023 32.613 31.700 -0.184 0.000 1.006 150 N N 0.296 118.903 118.700 -0.155 0.000 2.418 150 N HA 0.036 4.779 4.740 0.005 0.000 0.283 150 N C 1.314 176.753 175.510 -0.118 0.000 1.267 150 N CA -0.465 52.497 53.050 -0.147 0.000 0.975 150 N CB -0.274 38.139 38.487 -0.124 0.000 1.167 150 N HN 0.481 nan 8.380 nan 0.000 0.581 151 Q N -1.093 118.649 119.800 -0.096 0.000 2.061 151 Q HA -0.202 4.140 4.340 0.005 0.000 0.204 151 Q C 1.531 177.494 176.000 -0.061 0.000 0.984 151 Q CA 1.442 57.197 55.803 -0.081 0.000 0.846 151 Q CB -0.306 28.393 28.738 -0.065 0.000 0.902 151 Q HN 0.664 nan 8.270 nan 0.000 0.421 152 F N 1.355 121.197 119.950 -0.180 0.000 2.161 152 F HA -0.153 4.376 4.527 0.004 0.000 0.300 152 F C 1.619 177.315 175.800 -0.173 0.000 1.089 152 F CA 1.954 59.848 58.000 -0.176 0.000 1.282 152 F CB 0.045 38.916 39.000 -0.214 0.000 1.010 152 F HN 0.177 nan 8.300 nan 0.000 0.485 153 E N 0.005 120.079 120.200 -0.209 0.000 2.112 153 E HA -0.069 4.283 4.350 0.005 0.000 0.190 153 E C 2.353 178.778 176.600 -0.293 0.000 0.979 153 E CA 0.796 57.011 56.400 -0.307 0.000 0.814 153 E CB -0.364 29.212 29.700 -0.208 0.000 0.762 153 E HN 0.460 nan 8.360 nan 0.000 0.460 154 A N 1.444 124.128 122.820 -0.227 0.000 1.969 154 A HA -0.215 4.108 4.320 0.005 0.000 0.218 154 A C 1.881 179.339 177.584 -0.209 0.000 1.169 154 A CA 1.279 53.198 52.037 -0.197 0.000 0.635 154 A CB -0.278 18.625 19.000 -0.161 0.000 0.810 154 A HN 0.142 nan 8.150 nan 0.000 0.445 155 E N -0.209 119.842 120.200 -0.249 0.000 2.072 155 E HA -0.081 4.271 4.350 0.005 0.000 0.190 155 E C 1.932 178.357 176.600 -0.292 0.000 0.982 155 E CA 0.924 57.172 56.400 -0.253 0.000 0.803 155 E CB -0.232 29.313 29.700 -0.257 0.000 0.755 155 E HN 0.598 nan 8.360 nan 0.000 0.453 156 L N 0.693 121.662 121.223 -0.424 0.000 2.056 156 L HA -0.178 4.164 4.340 0.005 0.000 0.207 156 L C 2.434 179.166 176.870 -0.230 0.000 1.078 156 L CA 0.886 55.499 54.840 -0.379 0.000 0.749 156 L CB -0.286 41.468 42.059 -0.508 0.000 0.901 156 L HN 0.182 nan 8.230 nan 0.000 0.433 157 L N -0.647 120.445 121.223 -0.218 0.000 2.093 157 L HA -0.159 4.183 4.340 0.005 0.000 0.208 157 L C 2.728 179.530 176.870 -0.114 0.000 1.085 157 L CA 1.511 56.262 54.840 -0.147 0.000 0.755 157 L CB -0.462 41.504 42.059 -0.155 0.000 0.904 157 L HN 0.375 nan 8.230 nan 0.000 0.435 158 S N -1.111 114.513 115.700 -0.127 0.000 2.478 158 S HA 0.112 4.585 4.470 0.005 0.000 0.222 158 S C 1.636 176.184 174.600 -0.087 0.000 1.008 158 S CA 0.444 58.585 58.200 -0.098 0.000 0.928 158 S CB 0.415 63.554 63.200 -0.102 0.000 0.781 158 S HN 0.497 nan 8.310 nan 0.000 0.518 159 G N 1.440 110.177 108.800 -0.106 0.000 2.148 159 G HA2 -0.202 3.761 3.960 0.005 0.000 0.254 159 G HA3 -0.202 3.761 3.960 0.005 0.000 0.254 159 G C -0.012 174.841 174.900 -0.079 0.000 0.981 159 G CA 0.062 45.111 45.100 -0.086 0.000 0.670 159 G HN 0.530 nan 8.290 nan 0.000 0.528 160 R N -0.203 120.239 120.500 -0.097 0.000 2.750 160 R HA 0.566 4.909 4.340 0.005 0.000 0.281 160 R C -0.004 176.216 176.300 -0.132 0.000 0.972 160 R CA -0.910 55.136 56.100 -0.090 0.000 0.912 160 R CB 1.290 31.543 30.300 -0.077 0.000 1.187 160 R HN 0.176 nan 8.270 nan 0.000 0.464 161 K N 1.680 121.989 120.400 -0.152 0.000 2.118 161 K HA 0.457 4.780 4.320 0.005 0.000 0.264 161 K C -0.156 176.211 176.600 -0.388 0.000 1.000 161 K CA -0.463 55.661 56.287 -0.271 0.000 0.929 161 K CB 0.921 33.239 32.500 -0.305 0.000 1.021 161 K HN 0.447 nan 8.250 nan 0.000 0.463 162 I N 2.935 123.254 120.570 -0.420 0.000 2.382 162 I HA 0.175 4.348 4.170 0.005 0.000 0.285 162 I C 0.053 175.959 176.117 -0.351 0.000 1.007 162 I CA -0.370 60.740 61.300 -0.317 0.000 1.142 162 I CB 1.138 39.037 38.000 -0.168 0.000 1.289 162 I HN 0.742 nan 8.210 nan 0.000 0.453 163 H N 2.465 121.527 119.070 -0.013 0.000 2.827 163 H HA 0.225 4.784 4.556 0.005 0.000 0.269 163 H C 0.278 175.601 175.328 -0.009 0.000 1.031 163 H CA -0.150 55.894 56.048 -0.008 0.000 1.202 163 H CB 0.705 30.464 29.762 -0.005 0.000 1.511 163 H HN 0.593 nan 8.280 nan 0.000 0.517 164 S N -1.242 114.504 115.700 0.076 0.000 2.656 164 S HA 0.091 4.564 4.470 0.005 0.000 0.273 164 S C 0.616 175.223 174.600 0.012 0.000 1.168 164 S CA -0.957 57.270 58.200 0.044 0.000 0.817 164 S CB 2.483 65.712 63.200 0.049 0.000 1.146 164 S HN 0.191 nan 8.310 nan 0.000 0.475 165 Q N 0.522 120.327 119.800 0.007 0.000 2.061 165 Q HA -0.186 4.157 4.340 0.005 0.000 0.204 165 Q C 1.595 177.594 176.000 -0.002 0.000 0.984 165 Q CA 2.143 57.946 55.803 -0.001 0.000 0.846 165 Q CB -0.295 28.442 28.738 -0.002 0.000 0.902 165 Q HN 0.834 nan 8.270 nan 0.000 0.421 166 E N 0.038 120.240 120.200 0.004 0.000 2.085 166 E HA -0.220 4.133 4.350 0.005 0.000 0.194 166 E C 1.934 178.534 176.600 -0.000 0.000 0.994 166 E CA 1.424 57.827 56.400 0.004 0.000 0.801 166 E CB -0.006 29.700 29.700 0.009 0.000 0.743 166 E HN 0.474 nan 8.360 nan 0.000 0.453 167 E N 0.391 120.591 120.200 -0.000 0.000 2.106 167 E HA -0.153 4.200 4.350 0.005 0.000 0.192 167 E C 2.094 178.671 176.600 -0.037 0.000 0.984 167 E CA 0.726 57.117 56.400 -0.016 0.000 0.806 167 E CB -0.086 29.602 29.700 -0.020 0.000 0.750 167 E HN 0.205 nan 8.360 nan 0.000 0.458 168 A N 1.679 124.477 122.820 -0.037 0.000 1.877 168 A HA -0.160 4.163 4.320 0.005 0.000 0.216 168 A C 2.246 179.808 177.584 -0.036 0.000 1.186 168 A CA 1.056 53.065 52.037 -0.047 0.000 0.620 168 A CB -0.706 18.269 19.000 -0.041 0.000 0.822 168 A HN 0.125 nan 8.150 nan 0.000 0.443 169 L N -1.027 120.186 121.223 -0.017 0.000 2.083 169 L HA -0.187 4.156 4.340 0.005 0.000 0.209 169 L C 2.804 179.676 176.870 0.002 0.000 1.083 169 L CA 1.736 56.575 54.840 -0.001 0.000 0.752 169 L CB -0.519 41.545 42.059 0.009 0.000 0.899 169 L HN 0.491 nan 8.230 nan 0.000 0.433 170 R N 0.599 121.094 120.500 -0.007 0.000 2.075 170 R HA -0.128 4.215 4.340 0.005 0.000 0.232 170 R C 2.314 178.602 176.300 -0.020 0.000 1.126 170 R CA 1.757 57.853 56.100 -0.006 0.000 0.963 170 R CB -0.153 30.142 30.300 -0.009 0.000 0.858 170 R HN 0.376 nan 8.270 nan 0.000 0.435 171 V N -1.433 118.455 119.914 -0.042 0.000 2.515 171 V HA -0.162 3.961 4.120 0.005 0.000 0.250 171 V C 2.267 178.314 176.094 -0.077 0.000 1.058 171 V CA 1.543 63.804 62.300 -0.065 0.000 1.064 171 V CB -0.582 31.186 31.823 -0.090 0.000 0.675 171 V HN 0.241 nan 8.190 nan 0.000 0.461 172 M N 0.521 120.078 119.600 -0.071 0.000 2.117 172 M HA -0.157 4.326 4.480 0.005 0.000 0.262 172 M C 2.038 178.286 176.300 -0.087 0.000 1.065 172 M CA 2.332 57.563 55.300 -0.114 0.000 1.114 172 M CB -0.623 31.936 32.600 -0.067 0.000 1.361 172 M HN 0.367 nan 8.290 nan 0.000 0.408 173 D N 0.065 120.493 120.400 0.047 0.000 2.144 173 D HA -0.127 4.516 4.640 0.005 0.000 0.200 173 D C 1.953 178.292 176.300 0.066 0.000 0.978 173 D CA 1.269 55.351 54.000 0.137 0.000 0.833 173 D CB -0.200 40.653 40.800 0.089 0.000 0.961 173 D HN 0.396 nan 8.370 nan 0.000 0.470 174 M N 0.088 119.689 119.600 0.002 0.000 2.086 174 M HA -0.139 4.344 4.480 0.005 0.000 0.261 174 M C 2.333 178.614 176.300 -0.031 0.000 1.067 174 M CA 1.125 56.417 55.300 -0.013 0.000 1.116 174 M CB -0.261 32.318 32.600 -0.034 0.000 1.348 174 M HN 0.008 nan 8.290 nan 0.000 0.407 175 L N -1.083 120.087 121.223 -0.089 0.000 2.042 175 L HA -0.286 4.057 4.340 0.005 0.000 0.210 175 L C 2.654 179.457 176.870 -0.112 0.000 1.076 175 L CA 1.203 55.964 54.840 -0.132 0.000 0.749 175 L CB -1.165 40.768 42.059 -0.210 0.000 0.893 175 L HN 0.385 nan 8.230 nan 0.000 0.432 176 H N -0.187 118.873 119.070 -0.016 0.000 2.319 176 H HA -0.145 4.415 4.556 0.006 0.000 0.299 176 H C 2.617 177.943 175.328 -0.004 0.000 1.092 176 H CA 1.887 57.931 56.048 -0.007 0.000 1.302 176 H CB -0.373 29.387 29.762 -0.004 0.000 1.373 176 H HN 0.433 nan 8.280 nan 0.000 0.497 177 S N 0.206 115.978 115.700 0.120 0.000 2.419 177 S HA -0.128 4.345 4.470 0.005 0.000 0.233 177 S C 2.178 176.803 174.600 0.041 0.000 1.016 177 S CA 1.016 59.256 58.200 0.066 0.000 0.974 177 S CB -0.380 62.846 63.200 0.044 0.000 0.786 177 S HN 0.281 nan 8.310 nan 0.000 0.492 178 M N 0.795 120.410 119.600 0.026 0.000 2.319 178 M HA 0.194 4.677 4.480 0.005 0.000 0.265 178 M C 1.917 178.233 176.300 0.027 0.000 1.068 178 M CA 1.247 56.556 55.300 0.015 0.000 1.118 178 M CB -0.083 32.515 32.600 -0.004 0.000 1.395 178 M HN 0.692 nan 8.290 nan 0.000 0.435 179 G N -0.839 107.984 108.800 0.039 0.000 4.259 179 G HA2 -0.009 3.954 3.960 0.005 0.000 0.131 179 G HA3 -0.009 3.954 3.960 0.005 0.000 0.131 179 G C -2.461 172.479 174.900 0.067 0.000 2.033 179 G CA -0.662 44.468 45.100 0.049 0.000 0.934 179 G HN 0.190 nan 8.290 nan 0.000 0.285 180 P HA 0.222 nan 4.420 nan 0.000 0.262 180 P C -0.518 176.898 177.300 0.193 0.000 1.182 180 P CA 0.451 63.591 63.100 0.067 0.000 0.761 180 P CB 0.988 32.685 31.700 -0.006 0.000 0.795 181 D N 0.799 121.303 120.400 0.174 0.000 2.323 181 D HA -0.004 4.639 4.640 0.005 0.000 0.209 181 D C 0.205 176.675 176.300 0.283 0.000 0.973 181 D CA 1.273 55.395 54.000 0.203 0.000 0.874 181 D CB 0.170 41.022 40.800 0.087 0.000 0.930 181 D HN 0.348 nan 8.370 nan 0.000 0.521 182 T N 0.679 115.360 114.554 0.212 0.000 2.847 182 T HA 0.439 4.791 4.350 0.005 0.000 0.291 182 T C -0.335 174.409 174.700 0.073 0.000 0.998 182 T CA -0.521 61.691 62.100 0.187 0.000 0.967 182 T CB 2.589 71.538 68.868 0.134 0.000 0.954 182 T HN -0.340 nan 8.240 nan 0.000 0.441 183 V N 4.246 124.171 119.914 0.018 0.000 2.407 183 V HA 0.540 4.663 4.120 0.005 0.000 0.291 183 V C -0.405 175.669 176.094 -0.033 0.000 1.018 183 V CA -0.712 61.520 62.300 -0.112 0.000 0.842 183 V CB 1.756 33.370 31.823 -0.348 0.000 0.996 183 V HN 0.701 nan 8.190 nan 0.000 0.426 184 V N 6.353 126.255 119.914 -0.020 0.000 2.444 184 V HA 0.480 4.603 4.120 0.005 0.000 0.294 184 V C -0.099 175.937 176.094 -0.097 0.000 1.022 184 V CA -0.471 61.830 62.300 0.002 0.000 0.850 184 V CB 2.044 33.947 31.823 0.132 0.000 0.992 184 V HN 0.700 nan 8.190 nan 0.000 0.426 185 I N 4.731 125.236 120.570 -0.108 0.000 2.308 185 I HA 0.122 4.295 4.170 0.005 0.000 0.293 185 I C 1.723 177.706 176.117 -0.224 0.000 1.078 185 I CA 0.001 61.209 61.300 -0.154 0.000 1.292 185 I CB 1.547 39.479 38.000 -0.113 0.000 1.423 185 I HN 0.846 nan 8.210 nan 0.000 0.493 186 T N 0.874 115.205 114.554 -0.371 0.000 3.072 186 T HA 0.010 4.362 4.350 0.005 0.000 0.266 186 T C 0.572 175.048 174.700 -0.374 0.000 1.127 186 T CA 0.416 62.133 62.100 -0.638 0.000 1.107 186 T CB -0.147 68.168 68.868 -0.921 0.000 0.910 186 T HN 0.636 nan 8.240 nan 0.000 0.513 187 S N -0.119 115.448 115.700 -0.222 0.000 2.558 187 S HA 0.600 5.073 4.470 0.005 0.000 0.277 187 S C -0.998 173.539 174.600 -0.104 0.000 1.143 187 S CA -0.420 57.699 58.200 -0.136 0.000 0.865 187 S CB 1.634 64.757 63.200 -0.129 0.000 1.102 187 S HN 1.082 nan 8.310 nan 0.000 0.454 188 S N -0.101 115.558 115.700 -0.068 0.000 2.578 188 S HA 0.577 5.050 4.470 0.005 0.000 0.272 188 S C -1.258 173.326 174.600 -0.027 0.000 1.145 188 S CA -0.353 57.815 58.200 -0.053 0.000 0.835 188 S CB 1.149 64.320 63.200 -0.048 0.000 1.104 188 S HN 0.971 nan 8.310 nan 0.000 0.458 189 D N 0.963 121.352 120.400 -0.020 0.000 2.395 189 D HA 0.262 4.905 4.640 0.005 0.000 0.226 189 D C 0.566 176.876 176.300 0.017 0.000 1.146 189 D CA -0.463 53.538 54.000 0.002 0.000 0.830 189 D CB -0.396 40.403 40.800 -0.002 0.000 0.958 189 D HN 0.531 nan 8.370 nan 0.000 0.501 190 L N 0.099 121.328 121.223 0.011 0.000 2.503 190 L HA 0.139 4.482 4.340 0.005 0.000 0.287 190 L C -1.727 175.156 176.870 0.022 0.000 1.252 190 L CA -1.291 53.558 54.840 0.016 0.000 0.835 190 L CB -0.113 41.949 42.059 0.005 0.000 1.099 190 L HN -0.066 nan 8.230 nan 0.000 0.516 191 P HA 0.064 nan 4.420 nan 0.000 0.271 191 P C -0.989 176.304 177.300 -0.011 0.000 1.216 191 P CA -0.113 62.992 63.100 0.008 0.000 0.776 191 P CB 1.084 32.786 31.700 0.004 0.000 0.881 192 S N 2.786 118.468 115.700 -0.030 0.000 2.502 192 S HA 0.484 4.957 4.470 0.005 0.000 0.304 192 S C -1.911 172.600 174.600 -0.148 0.000 1.097 192 S CA -1.885 56.251 58.200 -0.106 0.000 1.045 192 S CB 0.915 64.008 63.200 -0.177 0.000 1.019 192 S HN 0.252 nan 8.310 nan 0.000 0.481 193 P HA 0.043 nan 4.420 nan 0.000 0.242 193 P C 0.385 177.572 177.300 -0.189 0.000 1.197 193 P CA 0.544 63.563 63.100 -0.134 0.000 0.765 193 P CB 0.127 31.766 31.700 -0.102 0.000 0.936 194 Q N -0.531 119.057 119.800 -0.353 0.000 2.282 194 Q HA 0.369 4.712 4.340 0.005 0.000 0.206 194 Q C 0.572 176.377 176.000 -0.325 0.000 0.878 194 Q CA 0.108 55.631 55.803 -0.466 0.000 0.944 194 Q CB 0.614 28.798 28.738 -0.923 0.000 1.100 194 Q HN 0.242 nan 8.270 nan 0.000 0.509 195 G N -0.676 108.022 108.800 -0.170 0.000 2.347 195 G HA2 -0.158 3.805 3.960 0.005 0.000 0.341 195 G HA3 -0.158 3.805 3.960 0.005 0.000 0.341 195 G C 0.039 175.019 174.900 0.134 0.000 1.287 195 G CA -0.144 44.989 45.100 0.055 0.000 0.984 195 G HN 0.087 nan 8.290 nan 0.000 0.526 196 S N -1.126 114.665 115.700 0.152 0.000 2.486 196 S HA 0.086 4.559 4.470 0.005 0.000 0.220 196 S C 1.186 175.882 174.600 0.160 0.000 1.011 196 S CA 1.010 59.286 58.200 0.128 0.000 0.921 196 S CB 0.145 63.389 63.200 0.072 0.000 0.785 196 S HN 0.721 nan 8.310 nan 0.000 0.517 197 N N 1.114 119.926 118.700 0.186 0.000 2.878 197 N HA 0.225 4.968 4.740 0.005 0.000 0.282 197 N C -1.579 173.888 175.510 -0.073 0.000 1.284 197 N CA -0.075 53.007 53.050 0.053 0.000 1.053 197 N CB -0.484 37.996 38.487 -0.012 0.000 1.382 197 N HN 0.393 nan 8.380 nan 0.000 0.529 198 Y N -0.637 119.668 120.300 0.008 0.000 2.524 198 Y HA 0.411 4.963 4.550 0.004 0.000 0.347 198 Y C -0.343 175.557 175.900 0.001 0.000 1.005 198 Y CA -1.364 56.740 58.100 0.007 0.000 1.025 198 Y CB 1.319 39.781 38.460 0.003 0.000 1.275 198 Y HN -0.028 nan 8.280 nan 0.000 0.460 199 L N 1.731 123.027 121.223 0.123 0.000 2.330 199 L HA 0.811 5.153 4.340 0.005 0.000 0.271 199 L C -1.331 175.589 176.870 0.083 0.000 1.013 199 L CA -0.855 54.024 54.840 0.065 0.000 0.816 199 L CB 1.302 43.370 42.059 0.016 0.000 1.287 199 L HN 0.302 nan 8.230 nan 0.000 0.435 200 I N 2.787 123.382 120.570 0.042 0.000 2.433 200 I HA 0.486 4.658 4.170 0.005 0.000 0.292 200 I C -0.369 175.750 176.117 0.004 0.000 1.001 200 I CA -0.625 60.695 61.300 0.034 0.000 1.119 200 I CB 1.844 39.857 38.000 0.021 0.000 1.289 200 I HN 0.432 nan 8.210 nan 0.000 0.438 201 V N 7.260 127.186 119.914 0.020 0.000 2.435 201 V HA 0.515 4.637 4.120 0.005 0.000 0.290 201 V C 0.042 176.146 176.094 0.017 0.000 1.030 201 V CA -0.547 61.759 62.300 0.009 0.000 0.881 201 V CB 2.248 34.116 31.823 0.075 0.000 0.983 201 V HN 0.450 nan 8.190 nan 0.000 0.445 202 L N 3.966 125.188 121.223 -0.002 0.000 2.386 202 L HA 0.894 5.237 4.340 0.005 0.000 0.271 202 L C 0.281 177.166 176.870 0.024 0.000 0.993 202 L CA -0.391 54.455 54.840 0.009 0.000 0.819 202 L CB 2.252 44.305 42.059 -0.011 0.000 1.294 202 L HN 0.759 nan 8.230 nan 0.000 0.414 203 G N 0.296 109.123 108.800 0.046 0.000 2.591 203 G HA2 0.588 4.551 3.960 0.005 0.000 0.306 203 G HA3 0.588 4.551 3.960 0.005 0.000 0.306 203 G C -1.648 173.298 174.900 0.076 0.000 1.334 203 G CA -0.401 44.739 45.100 0.067 0.000 0.981 203 G HN 0.404 nan 8.290 nan 0.000 0.491 204 S N 0.316 116.081 115.700 0.109 0.000 2.614 204 S HA 0.635 5.108 4.470 0.005 0.000 0.275 204 S C -1.097 173.643 174.600 0.234 0.000 1.161 204 S CA -0.623 57.682 58.200 0.175 0.000 0.969 204 S CB 1.806 65.162 63.200 0.260 0.000 1.059 204 S HN 0.781 nan 8.310 nan 0.000 0.482 205 Q N 3.501 123.383 119.800 0.137 0.000 2.285 205 Q HA 0.499 4.842 4.340 0.005 0.000 0.269 205 Q C -1.356 174.628 176.000 -0.026 0.000 1.030 205 Q CA -0.688 55.176 55.803 0.102 0.000 0.788 205 Q CB 1.344 30.138 28.738 0.094 0.000 1.266 205 Q HN 0.724 nan 8.270 nan 0.000 0.438 206 R N 3.265 123.700 120.500 -0.110 0.000 2.338 206 R HA 0.581 4.924 4.340 0.005 0.000 0.317 206 R C -0.575 175.693 176.300 -0.053 0.000 0.968 206 R CA -0.529 55.478 56.100 -0.154 0.000 0.849 206 R CB 1.494 31.615 30.300 -0.298 0.000 1.128 206 R HN 0.658 nan 8.270 nan 0.000 0.448 207 R N 1.261 121.740 120.500 -0.035 0.000 2.710 207 R HA 0.413 4.755 4.340 0.005 0.000 0.270 207 R C -1.202 175.092 176.300 -0.010 0.000 1.021 207 R CA -1.103 54.993 56.100 -0.008 0.000 0.889 207 R CB 1.728 32.035 30.300 0.012 0.000 1.243 207 R HN 0.448 nan 8.270 nan 0.000 0.464 208 R N 2.187 122.685 120.500 -0.002 0.000 2.207 208 R HA 0.136 4.478 4.340 0.005 0.000 0.334 208 R C -0.559 175.742 176.300 0.002 0.000 1.013 208 R CA -0.521 55.578 56.100 -0.002 0.000 0.858 208 R CB 0.575 30.875 30.300 -0.001 0.000 1.094 208 R HN 0.810 nan 8.270 nan 0.000 0.457 209 N N 4.699 123.399 118.700 0.001 0.000 2.317 209 N HA 0.141 4.884 4.740 0.005 0.000 0.245 209 N C -2.007 173.505 175.510 0.004 0.000 1.294 209 N CA -1.351 51.701 53.050 0.004 0.000 0.924 209 N CB 0.070 38.559 38.487 0.003 0.000 1.186 209 N HN 0.217 nan 8.380 nan 0.000 0.495 210 P HA -0.215 nan 4.420 nan 0.000 0.217 210 P C 0.987 178.288 177.300 0.003 0.000 1.158 210 P CA 2.726 65.828 63.100 0.004 0.000 0.887 210 P CB -0.232 31.471 31.700 0.005 0.000 0.792 211 A N -1.432 121.389 122.820 0.002 0.000 2.070 211 A HA 0.159 4.481 4.320 0.005 0.000 0.220 211 A C 1.833 179.417 177.584 0.000 0.000 1.159 211 A CA 1.668 53.705 52.037 0.001 0.000 0.656 211 A CB -1.403 17.597 19.000 0.000 0.000 0.800 211 A HN 0.324 nan 8.150 nan 0.000 0.453 212 G N -1.956 106.845 108.800 0.000 0.000 2.159 212 G HA2 -0.172 3.791 3.960 0.005 0.000 0.227 212 G HA3 -0.172 3.791 3.960 0.005 0.000 0.227 212 G C 0.228 175.126 174.900 -0.002 0.000 0.986 212 G CA 0.235 45.335 45.100 -0.000 0.000 0.651 212 G HN 0.682 nan 8.290 nan 0.000 0.523 213 S N -0.113 115.585 115.700 -0.003 0.000 2.537 213 S HA 0.525 4.997 4.470 0.005 0.000 0.275 213 S C 0.592 175.187 174.600 -0.009 0.000 1.272 213 S CA -0.395 57.801 58.200 -0.006 0.000 1.050 213 S CB 2.122 65.318 63.200 -0.006 0.000 0.961 213 S HN 0.601 nan 8.310 nan 0.000 0.496 214 V N 5.178 125.084 119.914 -0.013 0.000 2.405 214 V HA 0.272 4.395 4.120 0.005 0.000 0.264 214 V C 0.426 176.504 176.094 -0.027 0.000 1.048 214 V CA -0.253 62.035 62.300 -0.020 0.000 0.966 214 V CB 0.043 31.852 31.823 -0.024 0.000 1.015 214 V HN 0.714 nan 8.190 nan 0.000 0.477 215 V N 3.074 122.972 119.914 -0.028 0.000 3.166 215 V HA 0.764 4.887 4.120 0.005 0.000 0.317 215 V C -0.458 175.609 176.094 -0.045 0.000 1.136 215 V CA -1.053 61.229 62.300 -0.030 0.000 1.035 215 V CB 2.294 34.107 31.823 -0.017 0.000 1.110 215 V HN 0.753 nan 8.190 nan 0.000 0.450 216 M N 1.558 121.134 119.600 -0.042 0.000 2.267 216 M HA 0.552 5.035 4.480 0.005 0.000 0.289 216 M C -1.102 175.187 176.300 -0.018 0.000 1.043 216 M CA -0.292 54.978 55.300 -0.051 0.000 0.928 216 M CB 1.911 34.464 32.600 -0.080 0.000 1.613 216 M HN 1.056 nan 8.290 nan 0.000 0.450 217 E N 3.670 123.869 120.200 -0.002 0.000 2.179 217 E HA 0.544 4.897 4.350 0.005 0.000 0.275 217 E C -1.392 175.226 176.600 0.031 0.000 0.945 217 E CA -0.541 55.868 56.400 0.015 0.000 0.792 217 E CB 1.663 31.377 29.700 0.022 0.000 1.125 217 E HN 0.688 nan 8.360 nan 0.000 0.397 218 R N 3.228 123.745 120.500 0.028 0.000 2.628 218 R HA 0.465 4.808 4.340 0.005 0.000 0.288 218 R C -1.124 175.193 176.300 0.027 0.000 0.980 218 R CA -0.458 55.664 56.100 0.037 0.000 0.891 218 R CB 1.123 31.442 30.300 0.032 0.000 1.188 218 R HN 0.569 nan 8.270 nan 0.000 0.450 219 I N -1.634 118.956 120.570 0.033 0.000 3.174 219 I HA 0.691 4.863 4.170 0.005 0.000 0.313 219 I C -1.266 174.866 176.117 0.024 0.000 1.155 219 I CA -0.891 60.423 61.300 0.023 0.000 0.977 219 I CB 2.205 40.219 38.000 0.023 0.000 1.248 219 I HN 0.544 nan 8.210 nan 0.000 0.453 220 R N 3.217 123.727 120.500 0.017 0.000 2.651 220 R HA 0.802 5.145 4.340 0.005 0.000 0.278 220 R C -2.072 174.238 176.300 0.017 0.000 1.010 220 R CA -0.756 55.353 56.100 0.016 0.000 0.896 220 R CB 1.933 32.236 30.300 0.005 0.000 1.211 220 R HN 0.897 nan 8.270 nan 0.000 0.456 221 M N 2.782 122.400 119.600 0.030 0.000 2.393 221 M HA 0.291 4.774 4.480 0.005 0.000 0.299 221 M C -1.619 174.713 176.300 0.054 0.000 1.103 221 M CA -0.813 54.509 55.300 0.036 0.000 0.910 221 M CB 2.547 35.177 32.600 0.050 0.000 1.659 221 M HN 0.525 nan 8.290 nan 0.000 0.445 222 D N 3.287 123.727 120.400 0.067 0.000 2.454 222 D HA 0.469 5.111 4.640 0.005 0.000 0.225 222 D C -0.940 175.521 176.300 0.270 0.000 1.081 222 D CA -0.143 53.941 54.000 0.139 0.000 0.864 222 D CB 0.735 41.547 40.800 0.020 0.000 1.040 222 D HN 0.235 nan 8.370 nan 0.000 0.517 223 I N 1.650 122.356 120.570 0.227 0.000 2.353 223 I HA 0.216 4.389 4.170 0.005 0.000 0.293 223 I C 0.764 176.851 176.117 -0.049 0.000 0.992 223 I CA -0.637 60.733 61.300 0.116 0.000 1.268 223 I CB 1.016 39.052 38.000 0.059 0.000 1.387 223 I HN 0.144 nan 8.210 nan 0.000 0.478 224 R N 5.815 126.134 120.500 -0.301 0.000 2.442 224 R HA 0.200 4.543 4.340 0.005 0.000 0.291 224 R C -0.317 175.779 176.300 -0.341 0.000 1.069 224 R CA -0.434 55.198 56.100 -0.780 0.000 1.022 224 R CB 0.468 30.410 30.300 -0.597 0.000 0.976 224 R HN 0.523 nan 8.270 nan 0.000 0.443 225 K N 2.679 122.894 120.400 -0.308 0.000 2.350 225 K HA 0.139 4.462 4.320 0.005 0.000 0.279 225 K C -0.508 176.055 176.600 -0.063 0.000 1.027 225 K CA -0.373 55.845 56.287 -0.115 0.000 0.969 225 K CB 1.399 33.855 32.500 -0.073 0.000 0.954 225 K HN 0.316 nan 8.250 nan 0.000 0.474 226 V N 2.029 121.958 119.914 0.024 0.000 2.716 226 V HA 0.019 4.142 4.120 0.005 0.000 0.304 226 V C -0.034 176.098 176.094 0.062 0.000 1.053 226 V CA -0.566 61.775 62.300 0.069 0.000 0.984 226 V CB 1.668 33.602 31.823 0.185 0.000 1.021 226 V HN 0.695 nan 8.190 nan 0.000 0.467 227 D N 2.813 123.230 120.400 0.028 0.000 2.508 227 D HA 0.563 5.205 4.640 0.005 0.000 0.224 227 D C -0.102 176.157 176.300 -0.068 0.000 1.171 227 D CA 0.754 54.745 54.000 -0.014 0.000 1.006 227 D CB -0.103 40.688 40.800 -0.015 0.000 1.073 227 D HN 0.911 nan 8.370 nan 0.000 0.513 228 A N 1.238 123.981 122.820 -0.127 0.000 2.517 228 A HA 0.406 4.728 4.320 0.005 0.000 0.296 228 A C -1.648 175.687 177.584 -0.416 0.000 0.983 228 A CA -0.764 51.074 52.037 -0.332 0.000 0.634 228 A CB 0.639 19.306 19.000 -0.556 0.000 1.341 228 A HN 0.056 nan 8.150 nan 0.000 0.438 229 V N 1.183 120.821 119.914 -0.460 0.000 2.398 229 V HA 0.653 4.776 4.120 0.005 0.000 0.286 229 V C -0.947 174.867 176.094 -0.467 0.000 1.026 229 V CA -0.143 61.974 62.300 -0.305 0.000 0.868 229 V CB 0.837 32.583 31.823 -0.128 0.000 0.982 229 V HN 0.638 nan 8.190 nan 0.000 0.443 230 F N 3.376 123.305 119.950 -0.036 0.000 2.492 230 F HA 0.717 5.247 4.527 0.005 0.000 0.327 230 F C 0.117 175.863 175.800 -0.089 0.000 1.079 230 F CA -0.802 57.173 58.000 -0.042 0.000 0.967 230 F CB 1.990 40.980 39.000 -0.017 0.000 1.169 230 F HN 0.166 nan 8.300 nan 0.000 0.472 231 V N 1.134 121.072 119.914 0.040 0.000 2.628 231 V HA 0.714 4.837 4.120 0.005 0.000 0.306 231 V C 0.496 176.578 176.094 -0.021 0.000 1.045 231 V CA -0.200 62.007 62.300 -0.155 0.000 0.905 231 V CB 1.021 32.442 31.823 -0.669 0.000 0.997 231 V HN 1.012 nan 8.190 nan 0.000 0.436 232 G N 3.200 111.992 108.800 -0.014 0.000 2.234 232 G HA2 -0.318 3.645 3.960 0.005 0.000 0.235 232 G HA3 -0.318 3.645 3.960 0.005 0.000 0.235 232 G C 0.973 175.923 174.900 0.083 0.000 0.997 232 G CA 0.980 46.114 45.100 0.056 0.000 0.623 232 G HN 1.028 nan 8.290 nan 0.000 0.514 233 T N -0.955 113.646 114.554 0.080 0.000 2.915 233 T HA 0.210 4.563 4.350 0.005 0.000 0.269 233 T C 2.422 177.194 174.700 0.121 0.000 1.071 233 T CA 1.807 63.954 62.100 0.078 0.000 1.132 233 T CB -0.481 68.414 68.868 0.044 0.000 0.878 233 T HN 1.211 nan 8.240 nan 0.000 0.479 234 G N 1.555 110.410 108.800 0.092 0.000 2.403 234 G HA2 -0.130 3.833 3.960 0.005 0.000 0.216 234 G HA3 -0.130 3.833 3.960 0.005 0.000 0.216 234 G C 1.334 176.313 174.900 0.131 0.000 1.154 234 G CA 0.720 45.873 45.100 0.087 0.000 0.784 234 G HN 0.436 nan 8.290 nan 0.000 0.538 235 D N 0.317 120.783 120.400 0.110 0.000 2.117 235 D HA -0.088 4.555 4.640 0.005 0.000 0.198 235 D C 2.389 178.758 176.300 0.115 0.000 0.982 235 D CA 0.565 54.630 54.000 0.109 0.000 0.828 235 D CB -0.259 40.598 40.800 0.096 0.000 0.967 235 D HN 0.252 nan 8.370 nan 0.000 0.464 236 L N 0.078 121.371 121.223 0.117 0.000 2.093 236 L HA -0.068 4.275 4.340 0.005 0.000 0.208 236 L C 2.077 179.005 176.870 0.097 0.000 1.085 236 L CA 1.229 56.124 54.840 0.092 0.000 0.755 236 L CB -0.691 41.416 42.059 0.079 0.000 0.904 236 L HN -0.073 nan 8.230 nan 0.000 0.435 237 F N 0.091 120.053 119.950 0.020 0.000 2.075 237 F HA -0.218 4.312 4.527 0.005 0.000 0.297 237 F C 2.352 178.162 175.800 0.017 0.000 1.113 237 F CA 1.845 59.859 58.000 0.024 0.000 1.218 237 F CB -0.371 38.639 39.000 0.016 0.000 0.984 237 F HN 0.154 nan 8.300 nan 0.000 0.472 238 A N 0.325 123.342 122.820 0.329 0.000 1.902 238 A HA -0.133 4.189 4.320 0.005 0.000 0.217 238 A C 2.351 179.958 177.584 0.039 0.000 1.181 238 A CA 1.815 53.972 52.037 0.201 0.000 0.623 238 A CB -1.582 17.498 19.000 0.135 0.000 0.818 238 A HN 0.518 nan 8.150 nan 0.000 0.443 239 A N -0.899 121.918 122.820 -0.004 0.000 1.908 239 A HA -0.155 4.168 4.320 0.005 0.000 0.218 239 A C 2.158 179.611 177.584 -0.219 0.000 1.181 239 A CA 2.102 54.069 52.037 -0.117 0.000 0.627 239 A CB -0.458 18.493 19.000 -0.081 0.000 0.818 239 A HN 0.439 nan 8.150 nan 0.000 0.445 240 M N -1.305 118.202 119.600 -0.155 0.000 2.349 240 M HA 0.024 4.507 4.480 0.005 0.000 0.266 240 M C 2.081 178.316 176.300 -0.109 0.000 1.076 240 M CA 0.855 56.057 55.300 -0.163 0.000 1.126 240 M CB -1.221 31.369 32.600 -0.018 0.000 1.392 240 M HN 0.447 nan 8.290 nan 0.000 0.440 241 L N 0.745 121.905 121.223 -0.105 0.000 2.046 241 L HA -0.118 4.225 4.340 0.005 0.000 0.208 241 L C 2.236 179.099 176.870 -0.012 0.000 1.077 241 L CA 1.463 56.291 54.840 -0.020 0.000 0.747 241 L CB -0.864 41.229 42.059 0.057 0.000 0.896 241 L HN 0.250 nan 8.230 nan 0.000 0.432 242 L N -0.803 120.349 121.223 -0.119 0.000 1.994 242 L HA -0.190 4.153 4.340 0.005 0.000 0.208 242 L C 2.487 179.139 176.870 -0.364 0.000 1.071 242 L CA 1.734 56.436 54.840 -0.229 0.000 0.745 242 L CB -0.516 41.309 42.059 -0.390 0.000 0.892 242 L HN 0.327 nan 8.230 nan 0.000 0.431 243 A N -0.476 122.010 122.820 -0.556 0.000 1.877 243 A HA -0.262 4.061 4.320 0.005 0.000 0.216 243 A C 1.833 179.225 177.584 -0.321 0.000 1.186 243 A CA 1.952 53.591 52.037 -0.665 0.000 0.620 243 A CB -1.258 17.197 19.000 -0.908 0.000 0.822 243 A HN 0.734 nan 8.150 nan 0.000 0.443 244 W N 0.080 121.404 121.300 0.040 0.000 2.658 244 W HA 0.006 4.667 4.660 0.000 0.000 0.263 244 W C 2.517 179.128 176.519 0.153 0.000 1.274 244 W CA 0.994 58.413 57.345 0.123 0.000 1.343 244 W CB -0.109 29.414 29.460 0.104 0.000 1.106 244 W HN 0.476 nan 8.180 nan 0.000 0.615 245 T N -3.765 110.963 114.554 0.290 0.000 3.043 245 T HA -0.172 4.181 4.350 0.005 0.000 0.263 245 T C 1.425 176.266 174.700 0.235 0.000 1.094 245 T CA 1.395 63.646 62.100 0.253 0.000 1.127 245 T CB -0.511 68.482 68.868 0.209 0.000 0.905 245 T HN 0.201 nan 8.240 nan 0.000 0.490 246 H N 1.451 120.615 119.070 0.158 0.000 2.389 246 H HA 0.154 4.716 4.556 0.010 0.000 0.299 246 H C 2.232 177.626 175.328 0.110 0.000 1.081 246 H CA 1.676 57.842 56.048 0.196 0.000 1.345 246 H CB -0.086 29.808 29.762 0.220 0.000 1.393 246 H HN 0.307 nan 8.280 nan 0.000 0.520 247 K N -0.486 119.914 120.400 0.000 0.000 2.137 247 K HA -0.020 4.303 4.320 0.005 0.000 0.202 247 K C -0.048 176.310 176.600 -0.404 0.000 1.052 247 K CA 0.964 57.121 56.287 -0.216 0.000 0.961 247 K CB 0.352 32.794 32.500 -0.096 0.000 0.741 247 K HN 0.436 nan 8.250 nan 0.000 0.452 248 H N 0.076 119.232 119.070 0.144 0.000 2.336 248 H HA 0.208 4.764 4.556 0.000 0.000 0.230 248 H C -2.121 173.259 175.328 0.087 0.000 1.426 248 H CA -1.812 54.297 56.048 0.102 0.000 1.359 248 H CB 1.110 30.940 29.762 0.114 0.000 1.555 248 H HN 0.187 nan 8.280 nan 0.000 0.512 249 P HA -0.121 nan 4.420 nan 0.000 0.221 249 P C 0.526 177.884 177.300 0.097 0.000 1.145 249 P CA 1.004 64.165 63.100 0.102 0.000 0.795 249 P CB 0.597 32.328 31.700 0.052 0.000 0.775 250 N N -0.296 118.461 118.700 0.094 0.000 2.401 250 N HA 0.069 4.812 4.740 0.005 0.000 0.264 250 N C -0.193 175.360 175.510 0.072 0.000 1.238 250 N CA 0.030 53.122 53.050 0.070 0.000 0.889 250 N CB 0.018 38.535 38.487 0.050 0.000 1.196 250 N HN 0.074 nan 8.380 nan 0.000 0.511 251 N N 1.444 120.202 118.700 0.096 0.000 2.710 251 N HA 0.081 4.823 4.740 0.005 0.000 0.244 251 N C 0.453 176.003 175.510 0.066 0.000 1.321 251 N CA -0.295 52.794 53.050 0.066 0.000 0.758 251 N CB 0.690 39.209 38.487 0.052 0.000 1.284 251 N HN -0.029 nan 8.380 nan 0.000 0.530 252 L N 3.268 124.527 121.223 0.060 0.000 2.083 252 L HA 0.040 4.383 4.340 0.005 0.000 0.209 252 L C 2.256 179.146 176.870 0.033 0.000 1.083 252 L CA 1.896 56.776 54.840 0.067 0.000 0.752 252 L CB -0.242 41.859 42.059 0.070 0.000 0.899 252 L HN 0.500 nan 8.230 nan 0.000 0.433 253 K N -1.088 119.315 120.400 0.004 0.000 2.020 253 K HA -0.181 4.142 4.320 0.005 0.000 0.212 253 K C 1.885 178.442 176.600 -0.073 0.000 1.050 253 K CA 2.202 58.474 56.287 -0.026 0.000 0.929 253 K CB -0.220 32.260 32.500 -0.034 0.000 0.714 253 K HN 0.270 nan 8.250 nan 0.000 0.443 254 V N 1.103 120.945 119.914 -0.120 0.000 2.358 254 V HA -0.210 3.912 4.120 0.005 0.000 0.246 254 V C 2.440 178.405 176.094 -0.214 0.000 1.047 254 V CA 1.871 64.023 62.300 -0.247 0.000 1.035 254 V CB -0.611 30.943 31.823 -0.448 0.000 0.658 254 V HN 0.535 nan 8.190 nan 0.000 0.452 255 A N -0.954 121.838 122.820 -0.046 0.000 1.883 255 A HA -0.282 4.040 4.320 0.005 0.000 0.217 255 A C 2.348 179.941 177.584 0.015 0.000 1.186 255 A CA 2.391 54.495 52.037 0.113 0.000 0.624 255 A CB -1.187 17.941 19.000 0.213 0.000 0.822 255 A HN 0.589 nan 8.150 nan 0.000 0.444 256 C N -0.813 118.485 119.300 -0.004 0.000 2.440 256 C HA -0.047 4.416 4.460 0.005 0.000 0.278 256 C C 2.639 177.576 174.990 -0.089 0.000 1.295 256 C CA 1.048 60.053 59.018 -0.022 0.000 1.738 256 C CB -1.283 26.487 27.740 0.050 0.000 1.987 256 C HN 0.678 nan 8.230 nan 0.000 0.492 257 E N 0.681 120.810 120.200 -0.119 0.000 2.110 257 E HA -0.185 4.168 4.350 0.005 0.000 0.193 257 E C 2.178 178.641 176.600 -0.228 0.000 0.988 257 E CA 1.038 57.346 56.400 -0.153 0.000 0.804 257 E CB -0.077 29.527 29.700 -0.159 0.000 0.745 257 E HN 0.615 nan 8.360 nan 0.000 0.458 258 K N 0.031 120.219 120.400 -0.354 0.000 2.103 258 K HA -0.050 4.273 4.320 0.005 0.000 0.204 258 K C 2.262 178.640 176.600 -0.369 0.000 1.052 258 K CA 1.300 57.245 56.287 -0.570 0.000 0.945 258 K CB -0.037 31.697 32.500 -1.278 0.000 0.722 258 K HN 0.036 nan 8.250 nan 0.000 0.443 259 T N 1.163 115.582 114.554 -0.225 0.000 2.674 259 T HA -0.117 4.236 4.350 0.005 0.000 0.265 259 T C 2.009 176.570 174.700 -0.231 0.000 1.039 259 T CA 1.224 63.224 62.100 -0.168 0.000 1.150 259 T CB -0.219 68.409 68.868 -0.401 0.000 0.864 259 T HN -0.069 nan 8.240 nan 0.000 0.427 260 V N 1.387 121.176 119.914 -0.208 0.000 2.490 260 V HA -0.150 3.973 4.120 0.005 0.000 0.250 260 V C 2.680 178.730 176.094 -0.074 0.000 1.061 260 V CA 1.666 63.919 62.300 -0.077 0.000 1.064 260 V CB -0.620 31.205 31.823 0.004 0.000 0.670 260 V HN 0.432 nan 8.190 nan 0.000 0.461 261 S N -0.690 114.938 115.700 -0.119 0.000 2.387 261 S HA -0.164 4.309 4.470 0.005 0.000 0.226 261 S C 2.081 176.638 174.600 -0.071 0.000 1.026 261 S CA 1.727 59.833 58.200 -0.156 0.000 0.972 261 S CB -0.257 62.860 63.200 -0.138 0.000 0.814 261 S HN 0.674 nan 8.310 nan 0.000 0.477 262 T N 2.616 117.187 114.554 0.028 0.000 2.788 262 T HA 0.041 4.394 4.350 0.005 0.000 0.268 262 T C 1.708 176.449 174.700 0.069 0.000 1.044 262 T CA 0.888 63.067 62.100 0.131 0.000 1.139 262 T CB -0.315 68.642 68.868 0.150 0.000 0.867 262 T HN 0.227 nan 8.240 nan 0.000 0.454 263 L N -0.035 121.194 121.223 0.009 0.000 2.093 263 L HA -0.078 4.265 4.340 0.005 0.000 0.208 263 L C 2.479 179.312 176.870 -0.062 0.000 1.085 263 L CA 1.420 56.249 54.840 -0.019 0.000 0.755 263 L CB -0.462 41.605 42.059 0.012 0.000 0.904 263 L HN 0.360 nan 8.230 nan 0.000 0.435 264 H N -0.974 117.997 119.070 -0.165 0.000 2.290 264 H HA -0.209 4.350 4.556 0.005 0.000 0.298 264 H C 2.345 177.558 175.328 -0.192 0.000 1.087 264 H CA 2.076 57.991 56.048 -0.222 0.000 1.291 264 H CB 0.036 29.606 29.762 -0.320 0.000 1.369 264 H HN 0.291 nan 8.280 nan 0.000 0.492 265 H N -0.642 118.420 119.070 -0.012 0.000 2.353 265 H HA -0.102 4.456 4.556 0.004 0.000 0.300 265 H C 2.640 177.897 175.328 -0.118 0.000 1.090 265 H CA 1.498 57.508 56.048 -0.064 0.000 1.327 265 H CB -0.445 29.335 29.762 0.031 0.000 1.383 265 H HN 0.292 nan 8.280 nan 0.000 0.508 266 V N 1.389 121.316 119.914 0.022 0.000 2.261 266 V HA -0.222 3.900 4.120 0.005 0.000 0.246 266 V C 2.896 178.901 176.094 -0.148 0.000 1.047 266 V CA 1.368 63.639 62.300 -0.048 0.000 1.015 266 V CB -0.695 31.099 31.823 -0.049 0.000 0.642 266 V HN 0.247 nan 8.190 nan 0.000 0.446 267 L N -0.588 120.480 121.223 -0.259 0.000 2.083 267 L HA -0.233 4.110 4.340 0.005 0.000 0.209 267 L C 2.641 179.350 176.870 -0.268 0.000 1.083 267 L CA 1.493 56.084 54.840 -0.415 0.000 0.752 267 L CB -0.505 41.214 42.059 -0.567 0.000 0.899 267 L HN 0.373 nan 8.230 nan 0.000 0.433 268 Q N 0.306 119.937 119.800 -0.282 0.000 2.050 268 Q HA -0.220 4.122 4.340 0.005 0.000 0.202 268 Q C 2.274 178.220 176.000 -0.091 0.000 0.980 268 Q CA 1.665 57.337 55.803 -0.219 0.000 0.840 268 Q CB -0.159 28.384 28.738 -0.325 0.000 0.898 268 Q HN 0.215 nan 8.270 nan 0.000 0.424 269 R N -1.091 119.368 120.500 -0.068 0.000 2.096 269 R HA -0.119 4.224 4.340 0.005 0.000 0.235 269 R C 1.835 178.134 176.300 -0.002 0.000 1.127 269 R CA 1.826 57.912 56.100 -0.022 0.000 0.968 269 R CB -0.234 30.058 30.300 -0.013 0.000 0.861 269 R HN 0.290 nan 8.270 nan 0.000 0.440 270 T N 0.983 115.533 114.554 -0.007 0.000 2.812 270 T HA -0.110 4.242 4.350 0.005 0.000 0.264 270 T C 1.607 176.380 174.700 0.122 0.000 1.042 270 T CA 1.117 63.253 62.100 0.061 0.000 1.140 270 T CB -0.149 68.759 68.868 0.066 0.000 0.870 270 T HN 0.161 nan 8.240 nan 0.000 0.445 271 I N 1.360 122.002 120.570 0.119 0.000 2.394 271 I HA -0.080 4.093 4.170 0.005 0.000 0.251 271 I C 2.201 178.362 176.117 0.073 0.000 1.136 271 I CA 1.405 62.794 61.300 0.148 0.000 1.425 271 I CB -0.415 37.678 38.000 0.154 0.000 1.079 271 I HN 0.221 nan 8.210 nan 0.000 0.425 272 Q N -1.407 118.418 119.800 0.042 0.000 2.245 272 Q HA -0.090 4.252 4.340 0.005 0.000 0.201 272 Q C 1.695 177.715 176.000 0.032 0.000 0.955 272 Q CA 1.134 56.954 55.803 0.029 0.000 0.870 272 Q CB -0.097 28.651 28.738 0.016 0.000 0.945 272 Q HN 0.527 nan 8.270 nan 0.000 0.461 273 C N -0.242 119.081 119.300 0.039 0.000 2.353 273 C HA 0.587 5.049 4.460 0.005 0.000 0.338 273 C C 1.263 176.282 174.990 0.048 0.000 1.343 273 C CA 0.125 59.166 59.018 0.039 0.000 1.760 273 C CB -1.248 26.514 27.740 0.037 0.000 2.111 273 C HN 0.472 nan 8.230 nan 0.000 0.576 274 A N -0.081 122.768 122.820 0.048 0.000 1.937 274 A HA 0.234 4.557 4.320 0.005 0.000 0.198 274 A C 2.007 179.607 177.584 0.026 0.000 1.635 274 A CA 0.044 52.108 52.037 0.044 0.000 1.111 274 A CB -0.138 18.896 19.000 0.057 0.000 1.165 274 A HN 0.435 nan 8.150 nan 0.000 0.460 275 K N 0.513 120.929 120.400 0.027 0.000 2.025 275 K HA 0.035 4.357 4.320 0.005 0.000 0.207 275 K C 1.941 178.550 176.600 0.016 0.000 1.049 275 K CA 1.167 57.464 56.287 0.017 0.000 0.933 275 K CB -0.209 32.302 32.500 0.018 0.000 0.714 275 K HN 0.382 nan 8.250 nan 0.000 0.438 276 A N 0.914 123.746 122.820 0.019 0.000 2.216 276 A HA -0.150 4.173 4.320 0.005 0.000 0.214 276 A C 1.714 179.308 177.584 0.017 0.000 1.160 276 A CA 1.142 53.189 52.037 0.017 0.000 0.725 276 A CB -0.168 18.843 19.000 0.018 0.000 0.784 276 A HN 0.315 nan 8.150 nan 0.000 0.472 277 Q N -1.045 118.766 119.800 0.019 0.000 2.462 277 Q HA 0.308 4.651 4.340 0.005 0.000 0.224 277 Q C 1.366 177.374 176.000 0.014 0.000 0.911 277 Q CA 0.296 56.111 55.803 0.019 0.000 0.925 277 Q CB 0.013 28.766 28.738 0.026 0.000 1.063 277 Q HN 0.615 nan 8.270 nan 0.000 0.572 284 P HA 0.001 nan 4.420 nan 0.000 0.267 284 P C -0.224 177.037 177.300 -0.064 0.000 1.205 284 P CA 0.058 63.134 63.100 -0.041 0.000 0.765 284 P CB 0.957 32.630 31.700 -0.045 0.000 0.828 285 S N 3.353 119.024 115.700 -0.050 0.000 2.681 285 S HA 0.329 4.802 4.470 0.005 0.000 0.270 285 S C -1.668 172.858 174.600 -0.123 0.000 1.209 285 S CA -1.248 56.908 58.200 -0.074 0.000 0.988 285 S CB 0.135 63.315 63.200 -0.034 0.000 1.006 285 S HN 0.175 nan 8.310 nan 0.000 0.558 286 P HA -0.141 nan 4.420 nan 0.000 0.216 286 P C 1.655 178.795 177.300 -0.267 0.000 1.150 286 P CA 1.272 64.133 63.100 -0.399 0.000 0.843 286 P CB -0.033 31.120 31.700 -0.910 0.000 0.787 287 M N -0.855 118.695 119.600 -0.083 0.000 2.175 287 M HA -0.221 4.262 4.480 0.005 0.000 0.264 287 M C 1.670 178.046 176.300 0.128 0.000 1.063 287 M CA 1.843 57.261 55.300 0.196 0.000 1.119 287 M CB -0.326 32.431 32.600 0.262 0.000 1.377 287 M HN -0.053 nan 8.290 nan 0.000 0.415 288 Q N -0.160 119.678 119.800 0.064 0.000 2.378 288 Q HA 0.007 4.349 4.340 0.005 0.000 0.205 288 Q C 1.366 177.414 176.000 0.079 0.000 0.954 288 Q CA 0.662 56.504 55.803 0.064 0.000 0.901 288 Q CB 0.164 28.921 28.738 0.033 0.000 0.981 288 Q HN 0.515 nan 8.270 nan 0.000 0.483 289 L N 0.541 121.803 121.223 0.065 0.000 2.628 289 L HA 0.116 4.459 4.340 0.005 0.000 0.229 289 L C 0.235 177.247 176.870 0.237 0.000 1.137 289 L CA -0.262 54.644 54.840 0.110 0.000 0.909 289 L CB 0.337 42.345 42.059 -0.084 0.000 1.137 289 L HN 0.058 nan 8.230 nan 0.000 0.470 290 E N 1.683 122.020 120.200 0.229 0.000 2.452 290 E HA 0.074 4.426 4.350 0.005 0.000 0.261 290 E C -0.015 176.750 176.600 0.274 0.000 0.987 290 E CA 0.136 56.721 56.400 0.309 0.000 0.926 290 E CB 0.866 30.767 29.700 0.335 0.000 0.934 290 E HN 0.209 nan 8.360 nan 0.000 0.452 291 L N 3.803 125.185 121.223 0.265 0.000 2.540 291 L HA -0.043 4.300 4.340 0.005 0.000 0.276 291 L C 1.280 178.117 176.870 -0.054 0.000 1.212 291 L CA 0.227 55.121 54.840 0.090 0.000 0.893 291 L CB 0.124 42.207 42.059 0.040 0.000 1.138 291 L HN 0.103 nan 8.230 nan 0.000 0.491 292 R N 3.601 124.062 120.500 -0.065 0.000 3.688 292 R HA 0.015 4.358 4.340 0.005 0.000 0.194 292 R C 0.748 176.921 176.300 -0.211 0.000 1.677 292 R CA -0.216 55.818 56.100 -0.110 0.000 1.351 292 R CB -0.078 30.200 30.300 -0.036 0.000 1.338 292 R HN 0.663 nan 8.270 nan 0.000 0.731 293 M N 1.097 120.399 119.600 -0.496 0.000 2.066 293 M HA -0.144 4.339 4.480 0.005 0.000 0.259 293 M C 1.808 177.978 176.300 -0.217 0.000 1.074 293 M CA 1.823 56.855 55.300 -0.447 0.000 1.114 293 M CB -0.442 31.573 32.600 -0.976 0.000 1.306 293 M HN 0.176 nan 8.290 nan 0.000 0.411 294 V N 0.251 119.929 119.914 -0.393 0.000 2.392 294 V HA -0.306 3.817 4.120 0.005 0.000 0.249 294 V C 2.155 178.212 176.094 -0.061 0.000 1.059 294 V CA 1.983 64.078 62.300 -0.342 0.000 1.051 294 V CB -0.860 30.764 31.823 -0.331 0.000 0.658 294 V HN 0.565 nan 8.190 nan 0.000 0.455 295 Q N -0.538 119.228 119.800 -0.057 0.000 2.436 295 Q HA 0.005 4.348 4.340 0.005 0.000 0.209 295 Q C 1.879 177.895 176.000 0.027 0.000 0.965 295 Q CA 0.819 56.620 55.803 -0.005 0.000 0.910 295 Q CB -0.064 28.665 28.738 -0.015 0.000 0.980 295 Q HN 0.521 nan 8.270 nan 0.000 0.491 296 S N -0.127 115.602 115.700 0.048 0.000 2.582 296 S HA 0.101 4.574 4.470 0.005 0.000 0.234 296 S C 1.187 175.847 174.600 0.100 0.000 0.961 296 S CA -0.325 57.910 58.200 0.059 0.000 0.953 296 S CB 0.168 63.395 63.200 0.045 0.000 0.800 296 S HN 0.286 nan 8.310 nan 0.000 0.471 297 K N 1.971 122.466 120.400 0.159 0.000 2.015 297 K HA -0.219 4.103 4.320 0.005 0.000 0.216 297 K C 1.983 178.622 176.600 0.064 0.000 1.052 297 K CA 1.429 57.811 56.287 0.157 0.000 0.937 297 K CB -0.041 32.588 32.500 0.215 0.000 0.719 297 K HN 0.017 nan 8.250 nan 0.000 0.446 298 R N 1.306 121.834 120.500 0.047 0.000 2.091 298 R HA -0.107 4.236 4.340 0.005 0.000 0.238 298 R C 1.878 178.180 176.300 0.004 0.000 1.136 298 R CA 1.725 57.836 56.100 0.018 0.000 0.959 298 R CB -0.831 29.468 30.300 -0.001 0.000 0.856 298 R HN 0.458 nan 8.270 nan 0.000 0.437 299 D N -0.208 120.184 120.400 -0.013 0.000 2.178 299 D HA -0.079 4.564 4.640 0.005 0.000 0.202 299 D C 1.933 178.278 176.300 0.075 0.000 0.974 299 D CA 0.909 54.886 54.000 -0.038 0.000 0.841 299 D CB -0.025 40.742 40.800 -0.055 0.000 0.953 299 D HN 0.240 nan 8.370 nan 0.000 0.478 300 I N 1.152 121.776 120.570 0.090 0.000 2.233 300 I HA -0.192 3.980 4.170 0.005 0.000 0.243 300 I C 2.275 178.507 176.117 0.191 0.000 1.093 300 I CA 0.932 62.311 61.300 0.131 0.000 1.380 300 I CB -0.117 37.904 38.000 0.035 0.000 1.067 300 I HN -0.096 nan 8.210 nan 0.000 0.413 301 E N 0.042 120.309 120.200 0.111 0.000 2.085 301 E HA -0.236 4.116 4.350 0.005 0.000 0.194 301 E C 0.297 177.037 176.600 0.233 0.000 0.994 301 E CA 1.201 57.681 56.400 0.133 0.000 0.801 301 E CB 0.040 29.776 29.700 0.061 0.000 0.743 301 E HN 0.290 nan 8.360 nan 0.000 0.453 302 D N -0.303 120.190 120.400 0.156 0.000 2.527 302 D HA 0.151 4.794 4.640 0.005 0.000 0.242 302 D C -2.852 173.460 176.300 0.019 0.000 1.285 302 D CA -1.942 52.122 54.000 0.105 0.000 0.886 302 D CB 0.797 41.635 40.800 0.064 0.000 1.402 302 D HN -0.231 nan 8.370 nan 0.000 0.528 303 P HA 0.128 nan 4.420 nan 0.000 0.271 303 P C -0.353 176.946 177.300 -0.002 0.000 1.226 303 P CA -0.134 62.976 63.100 0.016 0.000 0.765 303 P CB 0.623 32.335 31.700 0.020 0.000 0.835 304 E N 4.063 124.295 120.200 0.053 0.000 2.257 304 E HA 0.092 4.445 4.350 0.005 0.000 0.278 304 E C -0.191 176.501 176.600 0.152 0.000 1.049 304 E CA -0.655 55.788 56.400 0.071 0.000 0.876 304 E CB 0.341 30.067 29.700 0.043 0.000 1.035 304 E HN 0.264 nan 8.360 nan 0.000 0.419 305 I N 6.679 127.249 120.570 -0.000 0.000 2.581 305 I HA -0.083 4.089 4.170 0.005 0.000 0.285 305 I C 1.201 177.275 176.117 -0.071 0.000 1.129 305 I CA 0.307 61.569 61.300 -0.062 0.000 1.397 305 I CB 0.327 38.262 38.000 -0.109 0.000 1.399 305 I HN 0.485 nan 8.210 nan 0.000 0.537 306 V N 4.807 124.632 119.914 -0.149 0.000 3.643 306 V HA 0.323 4.446 4.120 0.005 0.000 0.280 306 V C 0.398 176.354 176.094 -0.231 0.000 1.351 306 V CA -0.090 62.078 62.300 -0.220 0.000 1.073 306 V CB 0.659 32.221 31.823 -0.435 0.000 0.863 306 V HN 0.461 nan 8.190 nan 0.000 0.436 307 V N 0.812 120.611 119.914 -0.191 0.000 2.668 307 V HA 0.525 4.647 4.120 0.005 0.000 0.304 307 V C -1.069 174.967 176.094 -0.097 0.000 1.071 307 V CA -0.286 61.934 62.300 -0.134 0.000 0.894 307 V CB 1.986 33.733 31.823 -0.127 0.000 1.008 307 V HN 0.575 nan 8.190 nan 0.000 0.425 308 Q N 4.124 123.881 119.800 -0.071 0.000 2.235 308 Q HA 0.813 5.156 4.340 0.005 0.000 0.256 308 Q C -0.169 175.803 176.000 -0.045 0.000 0.951 308 Q CA -0.281 55.484 55.803 -0.063 0.000 0.890 308 Q CB 1.925 30.630 28.738 -0.056 0.000 1.279 308 Q HN 1.069 nan 8.270 nan 0.000 0.444 309 A N 2.317 125.112 122.820 -0.042 0.000 2.316 309 A HA 0.436 4.759 4.320 0.005 0.000 0.284 309 A C -0.348 177.223 177.584 -0.022 0.000 1.115 309 A CA -0.362 51.661 52.037 -0.024 0.000 0.812 309 A CB 0.943 19.933 19.000 -0.017 0.000 1.064 309 A HN 0.740 nan 8.150 nan 0.000 0.489 310 T N 1.651 116.196 114.554 -0.015 0.000 2.817 310 T HA 0.382 4.734 4.350 0.005 0.000 0.293 310 T C 0.125 174.819 174.700 -0.010 0.000 0.964 310 T CA -0.137 61.954 62.100 -0.016 0.000 1.085 310 T CB 0.744 69.603 68.868 -0.016 0.000 0.921 310 T HN 0.397 nan 8.240 nan 0.000 0.502 311 V N 5.598 125.505 119.914 -0.012 0.000 2.530 311 V HA 0.326 4.449 4.120 0.005 0.000 0.282 311 V C 0.350 176.442 176.094 -0.004 0.000 1.048 311 V CA -0.226 62.069 62.300 -0.007 0.000 0.997 311 V CB 0.598 32.415 31.823 -0.010 0.000 0.987 311 V HN 0.679 nan 8.190 nan 0.000 0.477 312 L N 0.000 121.224 121.223 0.001 0.000 2.949 312 L HA 0.000 4.343 4.340 0.005 0.000 0.249 312 L CA 0.000 54.842 54.840 0.003 0.000 0.813 312 L CB 0.000 42.063 42.059 0.007 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502