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 1b06_1_B DATA FIRST_RESID 3 DATA SEQUENCE VIQLKRYEFP QLPYKVDALE PYISKDIIDV HYNGHHKGYV NGANSLLDRL DATA SEQUENCE EKLIKGDLPQ GQYDLQGILR GLTFNINGHK LHAIYWNNMA PAGKGGGKPG DATA SEQUENCE GALADLIDKQ YGSFDRFKQV FSESANSLPG SGWTVLYYDN ESGNLQIMTV DATA SEQUENCE ENHFMNHIAE LPVILIVDEF EHAYYLQYKN KRGDYLNAWW NVVNWDDAEK DATA SEQUENCE RLQKYLNK 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.088 176.094 -0.009 0.000 1.182 3 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 3 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 4 I N 2.485 123.049 120.570 -0.010 0.000 7.623 4 I HA -0.191 3.979 4.170 0.000 0.000 0.126 4 I C -0.342 175.765 176.117 -0.016 0.000 1.671 4 I CA 1.060 62.352 61.300 -0.013 0.000 2.292 4 I CB -0.792 37.201 38.000 -0.011 0.000 3.366 4 I HN 1.091 nan 8.210 nan 0.000 0.240 5 Q N 6.149 125.938 119.800 -0.019 0.000 2.403 5 Q HA 0.696 5.036 4.340 0.000 0.000 0.267 5 Q C -1.917 174.066 176.000 -0.029 0.000 0.991 5 Q CA -0.859 54.931 55.803 -0.023 0.000 0.906 5 Q CB 2.383 31.108 28.738 -0.022 0.000 1.422 5 Q HN 0.620 nan 8.270 nan 0.000 0.400 6 L N 2.351 123.553 121.223 -0.035 0.000 2.331 6 L HA 0.617 4.957 4.340 0.000 0.000 0.275 6 L C -0.301 176.530 176.870 -0.066 0.000 1.022 6 L CA -1.010 53.802 54.840 -0.047 0.000 0.812 6 L CB 1.700 43.735 42.059 -0.039 0.000 1.257 6 L HN 0.569 nan 8.230 nan 0.000 0.435 7 K N 1.535 121.876 120.400 -0.098 0.000 2.154 7 K HA 0.393 4.714 4.320 0.000 0.000 0.264 7 K C -0.531 175.949 176.600 -0.201 0.000 1.008 7 K CA -0.441 55.767 56.287 -0.132 0.000 0.937 7 K CB 0.778 33.190 32.500 -0.146 0.000 1.002 7 K HN 0.375 nan 8.250 nan 0.000 0.469 8 R N 1.720 122.113 120.500 -0.179 0.000 2.782 8 R HA 0.296 4.636 4.340 0.000 0.000 0.258 8 R C -0.661 175.480 176.300 -0.264 0.000 1.055 8 R CA -0.705 55.289 56.100 -0.177 0.000 1.065 8 R CB 0.376 30.644 30.300 -0.053 0.000 1.172 8 R HN 0.569 nan 8.270 nan 0.000 0.510 9 Y N 0.287 120.572 120.300 -0.025 0.000 2.335 9 Y HA 0.244 4.794 4.550 0.000 0.000 0.323 9 Y C 0.616 176.479 175.900 -0.062 0.000 1.224 9 Y CA -0.131 57.939 58.100 -0.050 0.000 1.241 9 Y CB 0.967 39.336 38.460 -0.151 0.000 1.235 9 Y HN 0.371 nan 8.280 nan 0.000 0.492 10 E N 1.294 121.573 120.200 0.131 0.000 2.195 10 E HA 0.260 4.611 4.350 0.000 0.000 0.271 10 E C -1.553 175.124 176.600 0.129 0.000 0.923 10 E CA -0.932 55.530 56.400 0.103 0.000 0.790 10 E CB 1.130 30.884 29.700 0.090 0.000 1.155 10 E HN 0.391 nan 8.360 nan 0.000 0.402 11 F N 5.813 125.723 119.950 -0.067 0.000 2.471 11 F HA 0.263 4.790 4.527 0.000 0.000 0.365 11 F C -1.875 173.916 175.800 -0.014 0.000 1.095 11 F CA -2.341 55.587 58.000 -0.119 0.000 1.174 11 F CB 0.222 39.115 39.000 -0.178 0.000 1.105 11 F HN 0.303 nan 8.300 nan 0.000 0.535 12 P HA 0.141 nan 4.420 nan 0.000 0.276 12 P C -1.257 175.814 177.300 -0.381 0.000 1.252 12 P CA -0.452 62.530 63.100 -0.196 0.000 0.802 12 P CB 0.827 32.559 31.700 0.053 0.000 1.035 13 Q N 0.147 119.825 119.800 -0.203 0.000 2.230 13 Q HA 0.309 4.649 4.340 0.000 0.000 0.248 13 Q C -0.288 175.493 176.000 -0.365 0.000 0.915 13 Q CA -1.046 54.619 55.803 -0.229 0.000 0.900 13 Q CB 1.265 29.908 28.738 -0.159 0.000 1.229 13 Q HN 0.322 nan 8.270 nan 0.000 0.439 14 L N 3.885 124.707 121.223 -0.669 0.000 2.416 14 L HA 0.111 4.451 4.340 0.000 0.000 0.272 14 L C -1.650 174.813 176.870 -0.678 0.000 1.161 14 L CA -1.041 53.231 54.840 -0.946 0.000 0.845 14 L CB 0.499 41.797 42.059 -1.269 0.000 1.119 14 L HN 0.485 nan 8.230 nan 0.000 0.464 15 P HA 0.019 nan 4.420 nan 0.000 0.237 15 P C -1.520 175.503 177.300 -0.461 0.000 1.178 15 P CA 0.848 63.609 63.100 -0.565 0.000 0.766 15 P CB -0.018 31.415 31.700 -0.445 0.000 0.876 16 Y N -3.671 116.535 120.300 -0.156 0.000 2.853 16 Y HA 0.516 5.066 4.550 0.000 0.000 0.326 16 Y C -0.175 175.633 175.900 -0.153 0.000 1.384 16 Y CA -2.164 55.865 58.100 -0.118 0.000 1.077 16 Y CB 0.354 38.768 38.460 -0.077 0.000 1.395 16 Y HN -0.478 nan 8.280 nan 0.000 0.451 17 K N 0.892 121.390 120.400 0.164 0.000 2.202 17 K HA 0.336 4.656 4.320 0.000 0.000 0.264 17 K C 1.080 177.739 176.600 0.099 0.000 1.010 17 K CA 0.134 56.459 56.287 0.063 0.000 0.940 17 K CB 1.740 34.264 32.500 0.040 0.000 0.983 17 K HN 0.693 nan 8.250 nan 0.000 0.475 18 V N -1.178 118.752 119.914 0.027 0.000 2.828 18 V HA -0.195 3.926 4.120 0.000 0.000 0.260 18 V C 0.982 177.115 176.094 0.065 0.000 1.101 18 V CA 1.867 64.190 62.300 0.039 0.000 1.123 18 V CB -0.805 31.037 31.823 0.032 0.000 0.704 18 V HN 0.854 nan 8.190 nan 0.000 0.493 19 D N 0.019 120.447 120.400 0.047 0.000 2.440 19 D HA 0.328 4.968 4.640 0.000 0.000 0.216 19 D C 1.579 177.884 176.300 0.008 0.000 1.150 19 D CA 0.557 54.578 54.000 0.035 0.000 0.832 19 D CB 0.463 41.279 40.800 0.027 0.000 0.992 19 D HN 0.467 nan 8.370 nan 0.000 0.502 20 A N 0.469 123.281 122.820 -0.013 0.000 2.121 20 A HA 0.070 4.390 4.320 0.000 0.000 0.218 20 A C 1.921 179.425 177.584 -0.134 0.000 1.154 20 A CA 0.547 52.533 52.037 -0.086 0.000 0.679 20 A CB -0.476 18.440 19.000 -0.139 0.000 0.795 20 A HN 0.341 nan 8.150 nan 0.000 0.458 21 L N -0.678 120.489 121.223 -0.093 0.000 2.607 21 L HA 0.187 4.527 4.340 0.000 0.000 0.228 21 L C 0.523 177.453 176.870 0.100 0.000 1.123 21 L CA -0.244 54.594 54.840 -0.004 0.000 0.890 21 L CB -0.156 41.919 42.059 0.027 0.000 1.103 21 L HN 0.318 nan 8.230 nan 0.000 0.468 22 E N 1.792 122.008 120.200 0.027 0.000 2.390 22 E HA 0.042 4.393 4.350 0.000 0.000 0.261 22 E C -1.352 175.138 176.600 -0.184 0.000 1.076 22 E CA -1.235 55.143 56.400 -0.036 0.000 0.905 22 E CB 0.936 30.619 29.700 -0.029 0.000 0.984 22 E HN -0.046 nan 8.360 nan 0.000 0.427 23 P HA -0.037 nan 4.420 nan 0.000 0.255 23 P C 0.080 177.238 177.300 -0.236 0.000 1.248 23 P CA 0.630 63.544 63.100 -0.311 0.000 0.807 23 P CB 0.208 31.714 31.700 -0.323 0.000 1.150 24 Y N 0.932 121.323 120.300 0.151 0.000 2.200 24 Y HA 0.035 4.586 4.550 0.000 0.000 0.290 24 Y C 1.644 177.767 175.900 0.372 0.000 1.137 24 Y CA 0.684 58.935 58.100 0.251 0.000 1.163 24 Y CB -0.467 38.104 38.460 0.186 0.000 0.988 24 Y HN -0.120 nan 8.280 nan 0.000 0.518 25 I N 0.482 121.296 120.570 0.407 0.000 2.497 25 I HA 0.180 4.351 4.170 0.000 0.000 0.284 25 I C -0.228 176.045 176.117 0.260 0.000 1.060 25 I CA -0.986 60.566 61.300 0.419 0.000 1.071 25 I CB 1.490 39.775 38.000 0.474 0.000 1.216 25 I HN -0.075 nan 8.210 nan 0.000 0.442 26 S N 5.661 121.487 115.700 0.209 0.000 2.568 26 S HA 0.069 4.539 4.470 0.000 0.000 0.282 26 S C 1.310 176.002 174.600 0.154 0.000 1.338 26 S CA -0.356 57.923 58.200 0.133 0.000 1.045 26 S CB 1.012 64.266 63.200 0.090 0.000 0.873 26 S HN 0.836 nan 8.310 nan 0.000 0.516 27 K N 1.297 121.763 120.400 0.110 0.000 2.280 27 K HA -0.166 4.154 4.320 0.000 0.000 0.202 27 K C 0.500 177.175 176.600 0.126 0.000 1.047 27 K CA 1.552 57.905 56.287 0.110 0.000 0.942 27 K CB -0.480 32.063 32.500 0.072 0.000 0.739 27 K HN 0.575 nan 8.250 nan 0.000 0.457 28 D N 1.445 121.915 120.400 0.118 0.000 2.144 28 D HA -0.067 4.573 4.640 0.000 0.000 0.199 28 D C 2.016 178.416 176.300 0.166 0.000 0.984 28 D CA 0.954 55.026 54.000 0.119 0.000 0.834 28 D CB -0.086 40.771 40.800 0.095 0.000 0.955 28 D HN 0.301 nan 8.370 nan 0.000 0.465 29 I N 0.508 121.204 120.570 0.210 0.000 2.277 29 I HA -0.183 3.987 4.170 0.000 0.000 0.243 29 I C 2.109 178.458 176.117 0.388 0.000 1.094 29 I CA 0.339 61.811 61.300 0.287 0.000 1.393 29 I CB 0.089 38.279 38.000 0.317 0.000 1.078 29 I HN -0.068 nan 8.210 nan 0.000 0.417 30 I N 0.791 121.575 120.570 0.357 0.000 2.208 30 I HA -0.324 3.846 4.170 0.000 0.000 0.245 30 I C 2.268 178.551 176.117 0.275 0.000 1.097 30 I CA 1.696 63.200 61.300 0.339 0.000 1.363 30 I CB -1.424 36.701 38.000 0.208 0.000 1.051 30 I HN 0.323 nan 8.210 nan 0.000 0.413 31 D N 0.750 121.281 120.400 0.218 0.000 2.087 31 D HA -0.177 4.463 4.640 0.000 0.000 0.192 31 D C 2.276 178.711 176.300 0.225 0.000 0.993 31 D CA 1.527 55.643 54.000 0.194 0.000 0.828 31 D CB -0.070 40.811 40.800 0.135 0.000 0.968 31 D HN 0.080 nan 8.370 nan 0.000 0.448 32 V N -0.374 119.669 119.914 0.215 0.000 2.548 32 V HA -0.130 3.990 4.120 0.000 0.000 0.249 32 V C 2.184 178.455 176.094 0.295 0.000 1.055 32 V CA 2.159 64.559 62.300 0.167 0.000 1.065 32 V CB -0.579 31.313 31.823 0.116 0.000 0.681 32 V HN 0.388 nan 8.190 nan 0.000 0.462 33 H N -2.081 117.205 119.070 0.361 0.000 2.353 33 H HA -0.206 4.350 4.556 0.000 0.000 0.300 33 H C 2.110 177.799 175.328 0.601 0.000 1.090 33 H CA 2.156 58.528 56.048 0.540 0.000 1.327 33 H CB 0.060 30.248 29.762 0.711 0.000 1.383 33 H HN 0.632 nan 8.280 nan 0.000 0.508 34 Y N 0.925 121.480 120.300 0.426 0.000 2.205 34 Y HA -0.038 4.512 4.550 0.000 0.000 0.292 34 Y C 2.142 178.239 175.900 0.329 0.000 1.119 34 Y CA 1.096 59.380 58.100 0.306 0.000 1.117 34 Y CB -0.348 38.009 38.460 -0.173 0.000 1.037 34 Y HN 0.136 nan 8.280 nan 0.000 0.510 35 N N 0.252 118.988 118.700 0.061 0.000 2.396 35 N HA -0.050 4.690 4.740 0.000 0.000 0.180 35 N C 1.579 176.967 175.510 -0.204 0.000 1.028 35 N CA 1.138 54.108 53.050 -0.133 0.000 0.893 35 N CB -0.156 38.342 38.487 0.018 0.000 0.967 35 N HN 0.585 nan 8.380 nan 0.000 0.440 36 G N 0.319 109.040 108.800 -0.131 0.000 2.724 36 G HA2 -0.063 3.897 3.960 0.000 0.000 0.217 36 G HA3 -0.063 3.897 3.960 0.000 0.000 0.217 36 G C 1.237 175.903 174.900 -0.390 0.000 1.251 36 G CA 0.018 44.948 45.100 -0.284 0.000 0.867 36 G HN 0.249 nan 8.290 nan 0.000 0.590 37 H N -0.124 118.820 119.070 -0.210 0.000 2.270 37 H HA -0.083 4.473 4.556 0.000 0.000 0.299 37 H C 2.202 177.211 175.328 -0.532 0.000 1.077 37 H CA 1.709 57.490 56.048 -0.444 0.000 1.294 37 H CB -0.709 28.788 29.762 -0.442 0.000 1.371 37 H HN 0.509 nan 8.280 nan 0.000 0.491 38 H N 0.899 119.908 119.070 -0.102 0.000 2.319 38 H HA -0.152 4.404 4.556 0.000 0.000 0.299 38 H C 2.526 177.810 175.328 -0.073 0.000 1.092 38 H CA 1.609 57.709 56.048 0.085 0.000 1.302 38 H CB 0.257 30.346 29.762 0.545 0.000 1.373 38 H HN 0.130 nan 8.280 nan 0.000 0.497 39 K N 0.037 120.220 120.400 -0.363 0.000 2.103 39 K HA -0.099 4.221 4.320 0.000 0.000 0.207 39 K C 2.342 178.645 176.600 -0.496 0.000 1.048 39 K CA 1.395 57.107 56.287 -0.957 0.000 0.930 39 K CB -0.399 31.379 32.500 -1.203 0.000 0.716 39 K HN 0.380 nan 8.250 nan 0.000 0.444 40 G N -0.712 107.835 108.800 -0.421 0.000 2.432 40 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 40 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 40 G C 0.972 175.726 174.900 -0.244 0.000 1.135 40 G CA 0.764 45.652 45.100 -0.352 0.000 0.767 40 G HN 0.286 nan 8.290 nan 0.000 0.550 41 Y N 0.508 120.766 120.300 -0.069 0.000 2.263 41 Y HA 0.007 4.557 4.550 0.000 0.000 0.292 41 Y C 2.941 178.795 175.900 -0.076 0.000 1.130 41 Y CA 0.128 58.181 58.100 -0.078 0.000 1.179 41 Y CB -0.705 37.701 38.460 -0.089 0.000 0.998 41 Y HN 0.047 nan 8.280 nan 0.000 0.532 42 V N 0.309 120.252 119.914 0.048 0.000 2.358 42 V HA -0.293 3.828 4.120 0.000 0.000 0.246 42 V C 1.729 177.792 176.094 -0.052 0.000 1.047 42 V CA 2.135 64.391 62.300 -0.072 0.000 1.035 42 V CB -0.767 30.979 31.823 -0.128 0.000 0.658 42 V HN 0.453 nan 8.190 nan 0.000 0.452 43 N N 0.392 119.037 118.700 -0.093 0.000 2.142 43 N HA -0.114 4.626 4.740 0.000 0.000 0.186 43 N C 1.948 177.449 175.510 -0.014 0.000 1.023 43 N CA 1.146 54.153 53.050 -0.072 0.000 0.852 43 N CB -0.379 38.036 38.487 -0.121 0.000 0.998 43 N HN 0.524 nan 8.380 nan 0.000 0.424 44 G N 0.699 109.505 108.800 0.010 0.000 2.418 44 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 44 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 44 G C 1.570 176.515 174.900 0.075 0.000 1.158 44 G CA 0.843 45.982 45.100 0.064 0.000 0.771 44 G HN 0.369 nan 8.290 nan 0.000 0.545 45 A N 1.196 124.056 122.820 0.066 0.000 1.898 45 A HA -0.064 4.257 4.320 0.000 0.000 0.216 45 A C 2.281 179.933 177.584 0.114 0.000 1.181 45 A CA 1.832 53.916 52.037 0.077 0.000 0.620 45 A CB -0.409 18.598 19.000 0.012 0.000 0.819 45 A HN 0.332 nan 8.150 nan 0.000 0.442 46 N N 0.390 119.151 118.700 0.100 0.000 2.188 46 N HA -0.131 4.609 4.740 0.000 0.000 0.184 46 N C 2.084 177.622 175.510 0.047 0.000 1.018 46 N CA 1.759 54.859 53.050 0.083 0.000 0.858 46 N CB -0.438 38.081 38.487 0.053 0.000 0.989 46 N HN 0.629 nan 8.380 nan 0.000 0.426 47 S N 0.331 116.053 115.700 0.037 0.000 2.402 47 S HA 0.026 4.496 4.470 0.000 0.000 0.229 47 S C 1.969 176.588 174.600 0.031 0.000 1.021 47 S CA 0.477 58.692 58.200 0.026 0.000 0.974 47 S CB -0.358 62.855 63.200 0.021 0.000 0.800 47 S HN 0.233 nan 8.310 nan 0.000 0.484 48 L N 0.319 121.569 121.223 0.046 0.000 2.270 48 L HA 0.208 4.549 4.340 0.000 0.000 0.210 48 L C 2.449 179.337 176.870 0.029 0.000 1.104 48 L CA 0.503 55.367 54.840 0.041 0.000 0.804 48 L CB -0.321 41.772 42.059 0.056 0.000 0.937 48 L HN 0.322 nan 8.230 nan 0.000 0.450 49 L N -0.537 120.712 121.223 0.043 0.000 2.141 49 L HA -0.189 4.152 4.340 0.000 0.000 0.209 49 L C 2.090 178.963 176.870 0.005 0.000 1.094 49 L CA 0.854 55.713 54.840 0.032 0.000 0.763 49 L CB -0.441 41.649 42.059 0.052 0.000 0.908 49 L HN 0.286 nan 8.230 nan 0.000 0.437 50 D N 0.041 120.444 120.400 0.006 0.000 2.097 50 D HA -0.170 4.471 4.640 0.000 0.000 0.195 50 D C 2.301 178.593 176.300 -0.014 0.000 0.989 50 D CA 1.146 55.143 54.000 -0.004 0.000 0.827 50 D CB -0.067 40.734 40.800 0.001 0.000 0.966 50 D HN 0.190 nan 8.370 nan 0.000 0.456 51 R N -0.134 120.359 120.500 -0.013 0.000 2.081 51 R HA -0.107 4.233 4.340 0.000 0.000 0.235 51 R C 2.271 178.527 176.300 -0.074 0.000 1.131 51 R CA 0.566 56.648 56.100 -0.030 0.000 0.960 51 R CB -0.401 29.890 30.300 -0.016 0.000 0.856 51 R HN 0.116 nan 8.270 nan 0.000 0.436 52 L N 1.403 122.586 121.223 -0.068 0.000 2.083 52 L HA -0.153 4.187 4.340 0.000 0.000 0.209 52 L C 2.065 178.885 176.870 -0.085 0.000 1.083 52 L CA 1.820 56.601 54.840 -0.097 0.000 0.752 52 L CB -0.457 41.568 42.059 -0.057 0.000 0.899 52 L HN 0.165 nan 8.230 nan 0.000 0.433 53 E N -0.622 119.547 120.200 -0.052 0.000 2.051 53 E HA -0.252 4.098 4.350 0.000 0.000 0.192 53 E C 2.140 178.713 176.600 -0.045 0.000 0.991 53 E CA 1.265 57.640 56.400 -0.042 0.000 0.799 53 E CB -0.002 29.681 29.700 -0.028 0.000 0.748 53 E HN 0.482 nan 8.360 nan 0.000 0.449 54 K N 0.453 120.826 120.400 -0.044 0.000 2.097 54 K HA -0.153 4.168 4.320 0.000 0.000 0.206 54 K C 2.373 178.942 176.600 -0.051 0.000 1.049 54 K CA 1.031 57.298 56.287 -0.034 0.000 0.933 54 K CB -0.221 32.267 32.500 -0.020 0.000 0.717 54 K HN 0.229 nan 8.250 nan 0.000 0.442 55 L N 1.203 122.359 121.223 -0.112 0.000 2.017 55 L HA -0.189 4.151 4.340 0.000 0.000 0.208 55 L C 2.147 178.954 176.870 -0.105 0.000 1.073 55 L CA 1.358 56.087 54.840 -0.185 0.000 0.745 55 L CB -0.151 41.654 42.059 -0.422 0.000 0.894 55 L HN 0.128 nan 8.230 nan 0.000 0.432 56 I N -0.161 120.357 120.570 -0.088 0.000 2.286 56 I HA -0.297 3.873 4.170 0.000 0.000 0.248 56 I C 2.463 178.564 176.117 -0.025 0.000 1.115 56 I CA 1.308 62.578 61.300 -0.050 0.000 1.392 56 I CB -0.317 37.657 38.000 -0.043 0.000 1.065 56 I HN 0.238 nan 8.210 nan 0.000 0.418 57 K N 0.340 120.726 120.400 -0.023 0.000 2.217 57 K HA -0.001 4.319 4.320 0.000 0.000 0.202 57 K C 1.484 178.085 176.600 0.001 0.000 1.051 57 K CA 1.121 57.402 56.287 -0.010 0.000 0.952 57 K CB -0.005 32.489 32.500 -0.010 0.000 0.736 57 K HN 0.529 nan 8.250 nan 0.000 0.453 58 G N 1.597 110.399 108.800 0.005 0.000 2.184 58 G HA2 -0.178 3.782 3.960 0.000 0.000 0.206 58 G HA3 -0.178 3.782 3.960 0.000 0.000 0.206 58 G C 0.349 175.268 174.900 0.031 0.000 0.995 58 G CA 0.298 45.412 45.100 0.025 0.000 0.651 58 G HN 0.204 nan 8.290 nan 0.000 0.511 59 D N -0.423 119.989 120.400 0.020 0.000 2.269 59 D HA 0.093 4.734 4.640 0.000 0.000 0.208 59 D C 1.080 177.405 176.300 0.041 0.000 0.963 59 D CA 0.652 54.666 54.000 0.023 0.000 0.864 59 D CB 0.271 41.078 40.800 0.012 0.000 0.936 59 D HN 0.414 nan 8.370 nan 0.000 0.505 60 L N 2.607 123.862 121.223 0.054 0.000 2.313 60 L HA 0.336 4.676 4.340 0.000 0.000 0.273 60 L C -2.442 174.548 176.870 0.201 0.000 1.028 60 L CA -2.152 52.754 54.840 0.110 0.000 0.871 60 L CB 1.083 43.192 42.059 0.082 0.000 1.242 60 L HN -0.248 nan 8.230 nan 0.000 0.434 61 P HA 0.079 nan 4.420 nan 0.000 0.274 61 P C -0.864 176.518 177.300 0.135 0.000 1.237 61 P CA -0.394 62.793 63.100 0.146 0.000 0.793 61 P CB 0.621 32.360 31.700 0.065 0.000 0.977 62 Q N 0.196 120.031 119.800 0.059 0.000 2.315 62 Q HA 0.227 4.567 4.340 0.000 0.000 0.289 62 Q C 1.214 177.069 176.000 -0.241 0.000 1.044 62 Q CA 1.499 57.178 55.803 -0.206 0.000 0.920 62 Q CB -0.093 28.587 28.738 -0.096 0.000 1.214 62 Q HN 0.937 nan 8.270 nan 0.000 0.392 63 G N 2.236 110.791 108.800 -0.408 0.000 2.195 63 G HA2 -0.269 3.692 3.960 0.000 0.000 0.224 63 G HA3 -0.269 3.692 3.960 0.000 0.000 0.224 63 G C 0.466 175.257 174.900 -0.182 0.000 0.990 63 G CA 0.007 44.966 45.100 -0.235 0.000 0.639 63 G HN 0.608 nan 8.290 nan 0.000 0.514 64 Q N -0.683 119.007 119.800 -0.184 0.000 2.157 64 Q HA 0.453 4.793 4.340 0.000 0.000 0.229 64 Q C -0.142 175.913 176.000 0.091 0.000 0.827 64 Q CA -0.041 55.752 55.803 -0.018 0.000 1.055 64 Q CB 0.740 29.512 28.738 0.058 0.000 1.157 64 Q HN 0.884 nan 8.270 nan 0.000 0.482 65 Y N -3.593 116.711 120.300 0.006 0.000 2.677 65 Y HA 0.452 5.002 4.550 0.000 0.000 0.334 65 Y C -1.759 174.145 175.900 0.007 0.000 1.196 65 Y CA -1.566 56.539 58.100 0.007 0.000 1.059 65 Y CB 0.980 39.445 38.460 0.009 0.000 1.315 65 Y HN -0.211 nan 8.280 nan 0.000 0.455 66 D N 2.976 123.524 120.400 0.247 0.000 2.375 66 D HA 0.138 4.779 4.640 0.000 0.000 0.259 66 D C 0.599 177.027 176.300 0.213 0.000 1.235 66 D CA -0.317 53.773 54.000 0.151 0.000 0.924 66 D CB 2.322 43.163 40.800 0.067 0.000 1.143 66 D HN 0.610 nan 8.370 nan 0.000 0.529 67 L N 2.086 123.494 121.223 0.310 0.000 2.085 67 L HA -0.284 4.056 4.340 0.000 0.000 0.218 67 L C 2.166 179.089 176.870 0.090 0.000 1.080 67 L CA 2.097 57.050 54.840 0.189 0.000 0.776 67 L CB -0.273 41.901 42.059 0.191 0.000 0.891 67 L HN 0.354 nan 8.230 nan 0.000 0.437 68 Q N -0.774 119.071 119.800 0.076 0.000 2.170 68 Q HA -0.102 4.239 4.340 0.000 0.000 0.203 68 Q C 2.118 178.136 176.000 0.031 0.000 0.976 68 Q CA 1.429 57.258 55.803 0.043 0.000 0.858 68 Q CB -0.611 28.149 28.738 0.037 0.000 0.907 68 Q HN 0.685 nan 8.270 nan 0.000 0.433 69 G N 0.321 109.148 108.800 0.045 0.000 2.408 69 G HA2 -0.159 3.802 3.960 0.000 0.000 0.217 69 G HA3 -0.159 3.802 3.960 0.000 0.000 0.217 69 G C 1.545 176.465 174.900 0.033 0.000 1.150 69 G CA 0.316 45.438 45.100 0.035 0.000 0.776 69 G HN 0.294 nan 8.290 nan 0.000 0.542 70 I N 0.105 120.698 120.570 0.038 0.000 2.277 70 I HA -0.019 4.152 4.170 0.000 0.000 0.243 70 I C 2.660 178.784 176.117 0.012 0.000 1.094 70 I CA 0.455 61.769 61.300 0.023 0.000 1.393 70 I CB -0.172 37.828 38.000 0.001 0.000 1.078 70 I HN 0.097 nan 8.210 nan 0.000 0.417 71 L N 0.252 121.479 121.223 0.006 0.000 2.017 71 L HA -0.203 4.137 4.340 0.000 0.000 0.208 71 L C 2.769 179.620 176.870 -0.033 0.000 1.073 71 L CA 1.459 56.296 54.840 -0.006 0.000 0.745 71 L CB -0.538 41.522 42.059 0.001 0.000 0.894 71 L HN 0.184 nan 8.230 nan 0.000 0.432 72 R N -0.008 120.463 120.500 -0.048 0.000 2.115 72 R HA -0.102 4.238 4.340 0.000 0.000 0.230 72 R C 2.232 178.459 176.300 -0.121 0.000 1.111 72 R CA 1.120 57.143 56.100 -0.129 0.000 0.976 72 R CB -0.327 29.908 30.300 -0.109 0.000 0.870 72 R HN 0.397 nan 8.270 nan 0.000 0.445 73 G N 0.280 109.069 108.800 -0.018 0.000 2.443 73 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 73 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 73 G C 1.312 176.273 174.900 0.102 0.000 1.131 73 G CA 0.319 45.463 45.100 0.074 0.000 0.775 73 G HN 0.211 nan 8.290 nan 0.000 0.547 74 L N 0.823 122.066 121.223 0.034 0.000 2.131 74 L HA -0.032 4.308 4.340 0.000 0.000 0.206 74 L C 3.229 180.095 176.870 -0.007 0.000 1.087 74 L CA 1.529 56.386 54.840 0.030 0.000 0.767 74 L CB -0.608 41.469 42.059 0.029 0.000 0.917 74 L HN 0.241 nan 8.230 nan 0.000 0.441 75 T N -0.984 113.530 114.554 -0.065 0.000 2.746 75 T HA -0.229 4.121 4.350 0.000 0.000 0.267 75 T C 1.628 176.311 174.700 -0.027 0.000 1.039 75 T CA 1.150 63.200 62.100 -0.083 0.000 1.142 75 T CB -0.599 68.143 68.868 -0.210 0.000 0.866 75 T HN 0.161 nan 8.240 nan 0.000 0.444 76 F N 3.277 123.082 119.950 -0.242 0.000 2.046 76 F HA -0.122 4.406 4.527 0.000 0.000 0.297 76 F C 2.113 177.959 175.800 0.076 0.000 1.123 76 F CA 1.308 59.332 58.000 0.040 0.000 1.199 76 F CB -0.673 38.355 39.000 0.047 0.000 0.972 76 F HN 0.025 nan 8.300 nan 0.000 0.474 77 N N 0.754 119.386 118.700 -0.113 0.000 2.142 77 N HA -0.132 4.608 4.740 0.000 0.000 0.186 77 N C 2.154 177.531 175.510 -0.222 0.000 1.023 77 N CA 1.805 54.738 53.050 -0.194 0.000 0.852 77 N CB -0.321 38.195 38.487 0.049 0.000 0.998 77 N HN 0.374 nan 8.380 nan 0.000 0.424 78 I N 1.417 121.885 120.570 -0.169 0.000 2.252 78 I HA -0.215 3.955 4.170 0.000 0.000 0.245 78 I C 1.940 177.907 176.117 -0.251 0.000 1.102 78 I CA 0.843 62.002 61.300 -0.234 0.000 1.385 78 I CB -0.264 37.640 38.000 -0.160 0.000 1.064 78 I HN 0.096 nan 8.210 nan 0.000 0.414 79 N N 1.153 119.721 118.700 -0.220 0.000 2.188 79 N HA -0.106 4.634 4.740 0.000 0.000 0.184 79 N C 1.926 177.134 175.510 -0.504 0.000 1.018 79 N CA 1.544 54.446 53.050 -0.246 0.000 0.858 79 N CB -0.418 38.073 38.487 0.007 0.000 0.989 79 N HN 0.407 nan 8.380 nan 0.000 0.426 80 G N 0.193 108.498 108.800 -0.824 0.000 2.440 80 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 80 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 80 G C 1.466 175.956 174.900 -0.683 0.000 1.154 80 G CA 1.537 45.701 45.100 -1.560 0.000 0.767 80 G HN 0.470 nan 8.290 nan 0.000 0.552 81 H N 0.852 119.675 119.070 -0.412 0.000 2.276 81 H HA 0.087 4.643 4.556 0.000 0.000 0.301 81 H C 2.501 177.757 175.328 -0.120 0.000 1.073 81 H CA 1.952 57.958 56.048 -0.070 0.000 1.311 81 H CB -0.304 29.449 29.762 -0.015 0.000 1.379 81 H HN 0.286 nan 8.280 nan 0.000 0.494 82 K N 0.098 120.137 120.400 -0.602 0.000 2.063 82 K HA -0.112 4.208 4.320 0.000 0.000 0.208 82 K C 2.435 178.751 176.600 -0.474 0.000 1.048 82 K CA 1.614 57.554 56.287 -0.577 0.000 0.928 82 K CB -0.147 32.122 32.500 -0.385 0.000 0.713 82 K HN 0.311 nan 8.250 nan 0.000 0.442 83 L N -0.193 120.685 121.223 -0.575 0.000 2.093 83 L HA -0.171 4.169 4.340 0.000 0.000 0.208 83 L C 2.174 178.596 176.870 -0.746 0.000 1.085 83 L CA 1.313 55.656 54.840 -0.829 0.000 0.755 83 L CB -0.488 40.713 42.059 -1.431 0.000 0.904 83 L HN 0.267 nan 8.230 nan 0.000 0.435 84 H N -0.588 118.134 119.070 -0.579 0.000 2.428 84 H HA -0.015 4.541 4.556 0.000 0.000 0.296 84 H C 2.271 177.205 175.328 -0.656 0.000 1.062 84 H CA 1.141 56.823 56.048 -0.610 0.000 1.350 84 H CB 0.049 29.351 29.762 -0.768 0.000 1.403 84 H HN 0.305 nan 8.280 nan 0.000 0.533 85 A N 0.519 123.210 122.820 -0.215 0.000 1.933 85 A HA -0.126 4.194 4.320 0.000 0.000 0.218 85 A C 2.250 179.842 177.584 0.014 0.000 1.175 85 A CA 1.402 53.496 52.037 0.096 0.000 0.628 85 A CB -0.577 18.449 19.000 0.044 0.000 0.814 85 A HN 0.364 nan 8.150 nan 0.000 0.444 86 I N -2.287 118.220 120.570 -0.105 0.000 2.286 86 I HA -0.191 3.979 4.170 0.000 0.000 0.245 86 I C 2.419 178.547 176.117 0.018 0.000 1.104 86 I CA 1.315 62.587 61.300 -0.046 0.000 1.397 86 I CB -0.459 37.478 38.000 -0.104 0.000 1.072 86 I HN 0.472 nan 8.210 nan 0.000 0.417 87 Y N 1.204 121.367 120.300 -0.228 0.000 2.069 87 Y HA -0.317 4.233 4.550 0.000 0.000 0.278 87 Y C 2.217 178.124 175.900 0.013 0.000 1.175 87 Y CA 1.427 59.425 58.100 -0.170 0.000 1.134 87 Y CB -0.915 37.324 38.460 -0.369 0.000 0.965 87 Y HN 0.139 nan 8.280 nan 0.000 0.498 88 W N 0.475 121.832 121.300 0.094 0.000 2.338 88 W HA -0.252 4.408 4.660 0.000 0.000 0.304 88 W C 2.271 178.800 176.519 0.016 0.000 1.212 88 W CA 0.789 58.129 57.345 -0.008 0.000 1.264 88 W CB -0.504 28.944 29.460 -0.020 0.000 1.142 88 W HN 0.052 nan 8.180 nan 0.000 0.512 89 N N 0.142 118.981 118.700 0.232 0.000 2.409 89 N HA -0.107 4.633 4.740 0.000 0.000 0.179 89 N C 0.993 176.568 175.510 0.109 0.000 1.032 89 N CA 0.853 53.990 53.050 0.145 0.000 0.898 89 N CB -0.489 38.058 38.487 0.100 0.000 0.971 89 N HN 0.163 nan 8.380 nan 0.000 0.441 90 N N 0.106 118.859 118.700 0.089 0.000 2.461 90 N HA 0.137 4.877 4.740 0.000 0.000 0.188 90 N C -0.306 175.193 175.510 -0.018 0.000 1.134 90 N CA 0.265 53.337 53.050 0.035 0.000 0.878 90 N CB 0.284 38.822 38.487 0.085 0.000 0.972 90 N HN 0.170 nan 8.380 nan 0.000 0.456 91 M N -0.609 119.015 119.600 0.039 0.000 2.662 91 M HA 0.657 5.137 4.480 0.000 0.000 0.310 91 M C -1.123 175.191 176.300 0.024 0.000 1.204 91 M CA -1.016 54.270 55.300 -0.024 0.000 0.891 91 M CB 2.458 35.056 32.600 -0.003 0.000 1.732 91 M HN -0.116 nan 8.290 nan 0.000 0.467 92 A N 1.482 124.235 122.820 -0.112 0.000 2.594 92 A HA 0.861 5.181 4.320 0.000 0.000 0.295 92 A C -2.942 174.522 177.584 -0.200 0.000 1.071 92 A CA -1.525 50.443 52.037 -0.115 0.000 0.685 92 A CB 1.238 20.213 19.000 -0.041 0.000 1.285 92 A HN 0.426 nan 8.150 nan 0.000 0.405 93 P HA 0.152 nan 4.420 nan 0.000 0.266 93 P C 1.271 178.542 177.300 -0.048 0.000 1.186 93 P CA 1.056 64.063 63.100 -0.154 0.000 0.767 93 P CB 0.589 32.226 31.700 -0.106 0.000 0.820 94 A N 4.070 126.909 122.820 0.032 0.000 1.899 94 A HA -0.315 4.005 4.320 0.000 0.000 0.230 94 A C 2.365 179.980 177.584 0.052 0.000 1.593 94 A CA 2.986 55.093 52.037 0.117 0.000 0.728 94 A CB -2.120 17.000 19.000 0.199 0.000 0.848 94 A HN 0.650 nan 8.150 nan 0.000 0.490 95 G N -1.468 107.354 108.800 0.036 0.000 2.433 95 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 95 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 95 G C 1.656 176.562 174.900 0.010 0.000 1.186 95 G CA 1.213 46.327 45.100 0.024 0.000 0.779 95 G HN 0.522 nan 8.290 nan 0.000 0.543 96 K N 1.210 121.611 120.400 0.001 0.000 2.097 96 K HA 0.001 4.321 4.320 0.000 0.000 0.205 96 K C 1.497 178.092 176.600 -0.009 0.000 1.050 96 K CA 0.842 57.129 56.287 0.000 0.000 0.938 96 K CB -0.563 31.938 32.500 0.003 0.000 0.718 96 K HN 0.278 nan 8.250 nan 0.000 0.442 97 G N -0.760 108.017 108.800 -0.038 0.000 2.522 97 G HA2 0.479 4.439 3.960 0.000 0.000 0.304 97 G HA3 0.479 4.439 3.960 0.000 0.000 0.304 97 G C -0.159 174.703 174.900 -0.063 0.000 1.210 97 G CA 0.061 45.114 45.100 -0.080 0.000 0.960 97 G HN 0.485 nan 8.290 nan 0.000 0.497 98 G N -1.674 107.073 108.800 -0.089 0.000 2.698 98 G HA2 0.512 4.472 3.960 0.000 0.000 0.225 98 G HA3 0.512 4.472 3.960 0.000 0.000 0.225 98 G C 0.798 175.805 174.900 0.179 0.000 1.345 98 G CA 0.512 45.611 45.100 -0.001 0.000 0.871 98 G HN 2.875 nan 8.290 nan 0.000 0.540 99 G N -0.709 108.179 108.800 0.146 0.000 2.527 99 G HA2 0.273 4.233 3.960 0.000 0.000 0.227 99 G HA3 0.273 4.233 3.960 0.000 0.000 0.227 99 G C -0.048 174.803 174.900 -0.082 0.000 1.291 99 G CA 1.052 46.186 45.100 0.057 0.000 0.904 99 G HN 1.611 nan 8.290 nan 0.000 0.577 100 K N 1.240 121.385 120.400 -0.425 0.000 2.259 100 K HA 0.612 4.932 4.320 0.000 0.000 0.249 100 K C -2.121 173.719 176.600 -1.267 0.000 0.942 100 K CA -1.715 53.913 56.287 -1.100 0.000 0.816 100 K CB 2.264 34.290 32.500 -0.789 0.000 1.155 100 K HN 0.432 nan 8.250 nan 0.000 0.428 101 P HA 0.255 nan 4.420 nan 0.000 0.273 101 P C -0.313 176.610 177.300 -0.629 0.000 1.250 101 P CA -0.259 62.098 63.100 -1.238 0.000 0.793 101 P CB 0.821 31.682 31.700 -1.399 0.000 1.011 102 G N -2.370 106.220 108.800 -0.351 0.000 2.975 102 G HA2 0.600 4.561 3.960 0.000 0.000 0.291 102 G HA3 0.600 4.561 3.960 0.000 0.000 0.291 102 G C -0.050 174.757 174.900 -0.155 0.000 1.334 102 G CA -0.163 44.800 45.100 -0.229 0.000 0.843 102 G HN 0.767 nan 8.290 nan 0.000 0.548 103 G N -0.643 108.090 108.800 -0.110 0.000 2.578 103 G HA2 0.164 4.124 3.960 0.000 0.000 0.275 103 G HA3 0.164 4.124 3.960 0.000 0.000 0.275 103 G C 1.537 176.388 174.900 -0.082 0.000 1.271 103 G CA 1.642 46.694 45.100 -0.079 0.000 0.941 103 G HN 1.967 nan 8.290 nan 0.000 0.564 104 A N -1.522 121.258 122.820 -0.066 0.000 1.978 104 A HA 0.129 4.449 4.320 0.000 0.000 0.220 104 A C 2.587 180.127 177.584 -0.074 0.000 1.170 104 A CA 2.727 54.726 52.037 -0.063 0.000 0.636 104 A CB -0.344 18.618 19.000 -0.063 0.000 0.810 104 A HN 1.671 nan 8.150 nan 0.000 0.448 105 L N -0.190 120.982 121.223 -0.084 0.000 2.017 105 L HA -0.081 4.259 4.340 0.000 0.000 0.208 105 L C 2.685 179.458 176.870 -0.160 0.000 1.073 105 L CA 2.298 57.080 54.840 -0.096 0.000 0.745 105 L CB -0.873 41.149 42.059 -0.062 0.000 0.894 105 L HN 0.333 nan 8.230 nan 0.000 0.432 106 A N -0.909 121.787 122.820 -0.207 0.000 1.933 106 A HA -0.284 4.037 4.320 0.000 0.000 0.218 106 A C 2.064 179.561 177.584 -0.144 0.000 1.175 106 A CA 1.901 53.788 52.037 -0.250 0.000 0.628 106 A CB -0.986 17.849 19.000 -0.274 0.000 0.814 106 A HN 0.627 nan 8.150 nan 0.000 0.444 107 D N -0.364 119.977 120.400 -0.098 0.000 2.117 107 D HA -0.093 4.547 4.640 0.000 0.000 0.198 107 D C 1.814 178.105 176.300 -0.015 0.000 0.982 107 D CA 1.079 55.048 54.000 -0.050 0.000 0.828 107 D CB -0.181 40.595 40.800 -0.040 0.000 0.967 107 D HN 0.404 nan 8.370 nan 0.000 0.464 108 L N 0.019 121.236 121.223 -0.009 0.000 2.093 108 L HA -0.062 4.278 4.340 0.000 0.000 0.208 108 L C 2.531 179.454 176.870 0.088 0.000 1.085 108 L CA 0.596 55.465 54.840 0.049 0.000 0.755 108 L CB -0.294 41.806 42.059 0.068 0.000 0.904 108 L HN 0.169 nan 8.230 nan 0.000 0.435 109 I N -0.157 120.423 120.570 0.017 0.000 2.286 109 I HA -0.309 3.861 4.170 0.000 0.000 0.248 109 I C 2.069 178.285 176.117 0.165 0.000 1.115 109 I CA 1.181 62.511 61.300 0.050 0.000 1.392 109 I CB -0.220 37.615 38.000 -0.274 0.000 1.065 109 I HN 0.263 nan 8.210 nan 0.000 0.418 110 D N 0.870 121.310 120.400 0.067 0.000 2.117 110 D HA -0.154 4.486 4.640 0.000 0.000 0.198 110 D C 2.186 178.534 176.300 0.080 0.000 0.982 110 D CA 1.214 55.256 54.000 0.071 0.000 0.828 110 D CB -0.105 40.707 40.800 0.019 0.000 0.967 110 D HN 0.293 nan 8.370 nan 0.000 0.464 111 K N 0.158 120.597 120.400 0.065 0.000 2.148 111 K HA -0.066 4.255 4.320 0.000 0.000 0.204 111 K C 2.058 178.680 176.600 0.037 0.000 1.050 111 K CA 0.841 57.157 56.287 0.047 0.000 0.942 111 K CB 0.026 32.551 32.500 0.042 0.000 0.724 111 K HN 0.227 nan 8.250 nan 0.000 0.446 112 Q N -1.236 118.602 119.800 0.063 0.000 2.391 112 Q HA 0.030 4.370 4.340 0.000 0.000 0.211 112 Q C 0.607 176.426 176.000 -0.302 0.000 0.908 112 Q CA 0.630 56.382 55.803 -0.085 0.000 0.920 112 Q CB 0.513 29.220 28.738 -0.053 0.000 1.056 112 Q HN 0.346 nan 8.270 nan 0.000 0.523 113 Y N -1.741 118.626 120.300 0.112 0.000 2.527 113 Y HA 0.312 4.862 4.550 0.000 0.000 0.247 113 Y C 1.447 177.402 175.900 0.091 0.000 1.138 113 Y CA 0.288 58.471 58.100 0.138 0.000 1.228 113 Y CB 1.424 40.035 38.460 0.252 0.000 1.252 113 Y HN 0.149 nan 8.280 nan 0.000 0.531 114 G N 0.653 109.551 108.800 0.163 0.000 2.417 114 G HA2 -0.280 3.680 3.960 0.000 0.000 0.233 114 G HA3 -0.280 3.680 3.960 0.000 0.000 0.233 114 G C 0.339 175.300 174.900 0.102 0.000 1.103 114 G CA 0.392 45.553 45.100 0.102 0.000 0.647 114 G HN 0.803 nan 8.290 nan 0.000 0.512 115 S N -1.780 114.006 115.700 0.144 0.000 2.627 115 S HA 0.565 5.035 4.470 0.000 0.000 0.268 115 S C 0.187 174.880 174.600 0.155 0.000 1.130 115 S CA 0.401 58.669 58.200 0.113 0.000 0.819 115 S CB 0.654 63.895 63.200 0.067 0.000 1.100 115 S HN 1.350 nan 8.310 nan 0.000 0.465 116 F N 1.664 121.588 119.950 -0.044 0.000 2.234 116 F HA 0.056 4.583 4.527 0.000 0.000 0.299 116 F C 1.658 177.442 175.800 -0.027 0.000 1.087 116 F CA 1.838 59.793 58.000 -0.075 0.000 1.340 116 F CB -0.457 38.420 39.000 -0.203 0.000 1.031 116 F HN 0.692 nan 8.300 nan 0.000 0.500 117 D N -0.056 120.226 120.400 -0.197 0.000 2.117 117 D HA -0.148 4.492 4.640 0.000 0.000 0.197 117 D C 2.426 178.591 176.300 -0.225 0.000 0.987 117 D CA 0.754 54.575 54.000 -0.298 0.000 0.829 117 D CB -0.233 40.485 40.800 -0.136 0.000 0.961 117 D HN 0.201 nan 8.370 nan 0.000 0.460 118 R N 0.116 120.580 120.500 -0.061 0.000 2.075 118 R HA -0.091 4.249 4.340 0.000 0.000 0.232 118 R C 2.289 178.612 176.300 0.039 0.000 1.126 118 R CA 0.422 56.534 56.100 0.020 0.000 0.963 118 R CB -0.912 29.460 30.300 0.120 0.000 0.858 118 R HN 0.230 nan 8.270 nan 0.000 0.435 119 F N 1.936 121.825 119.950 -0.101 0.000 2.095 119 F HA -0.259 4.268 4.527 0.000 0.000 0.298 119 F C 2.346 178.023 175.800 -0.205 0.000 1.104 119 F CA 1.954 59.810 58.000 -0.240 0.000 1.232 119 F CB -0.228 38.562 39.000 -0.351 0.000 0.987 119 F HN -0.096 nan 8.300 nan 0.000 0.475 120 K N -0.037 120.057 120.400 -0.511 0.000 2.103 120 K HA -0.229 4.091 4.320 0.000 0.000 0.207 120 K C 2.189 178.586 176.600 -0.339 0.000 1.048 120 K CA 1.921 57.769 56.287 -0.731 0.000 0.930 120 K CB -0.202 31.579 32.500 -1.199 0.000 0.716 120 K HN 0.467 nan 8.250 nan 0.000 0.444 121 Q N -0.457 119.193 119.800 -0.251 0.000 2.046 121 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 121 Q C 2.072 178.044 176.000 -0.047 0.000 0.975 121 Q CA 1.632 57.367 55.803 -0.114 0.000 0.836 121 Q CB 0.078 28.766 28.738 -0.084 0.000 0.896 121 Q HN 0.135 nan 8.270 nan 0.000 0.428 122 V N 0.286 120.174 119.914 -0.043 0.000 2.427 122 V HA -0.220 3.900 4.120 0.000 0.000 0.248 122 V C 1.857 177.932 176.094 -0.031 0.000 1.051 122 V CA 1.549 63.852 62.300 0.005 0.000 1.048 122 V CB -0.525 31.376 31.823 0.129 0.000 0.666 122 V HN 0.302 nan 8.190 nan 0.000 0.456 123 F N 1.081 120.865 119.950 -0.276 0.000 2.134 123 F HA -0.171 4.356 4.527 0.000 0.000 0.299 123 F C 2.577 178.361 175.800 -0.027 0.000 1.097 123 F CA 1.868 59.739 58.000 -0.215 0.000 1.264 123 F CB -0.136 38.648 39.000 -0.359 0.000 1.001 123 F HN 0.064 nan 8.300 nan 0.000 0.479 124 S N -0.307 115.553 115.700 0.268 0.000 2.368 124 S HA -0.226 4.244 4.470 0.000 0.000 0.224 124 S C 1.951 176.556 174.600 0.010 0.000 1.029 124 S CA 1.328 59.656 58.200 0.212 0.000 0.988 124 S CB -0.424 62.936 63.200 0.266 0.000 0.838 124 S HN 0.519 nan 8.310 nan 0.000 0.462 125 E N 0.975 121.166 120.200 -0.016 0.000 2.077 125 E HA -0.126 4.224 4.350 0.000 0.000 0.193 125 E C 1.933 178.476 176.600 -0.095 0.000 0.989 125 E CA 1.281 57.654 56.400 -0.046 0.000 0.800 125 E CB -0.030 29.652 29.700 -0.030 0.000 0.746 125 E HN 0.390 nan 8.360 nan 0.000 0.452 126 S N 0.345 115.956 115.700 -0.149 0.000 2.368 126 S HA -0.122 4.349 4.470 0.000 0.000 0.224 126 S C 2.044 176.491 174.600 -0.254 0.000 1.029 126 S CA 0.907 58.985 58.200 -0.204 0.000 0.988 126 S CB -0.183 62.851 63.200 -0.277 0.000 0.838 126 S HN 0.458 nan 8.310 nan 0.000 0.462 127 A N 2.531 125.152 122.820 -0.332 0.000 1.933 127 A HA -0.110 4.211 4.320 0.000 0.000 0.218 127 A C 1.891 179.354 177.584 -0.202 0.000 1.175 127 A CA 1.331 53.178 52.037 -0.317 0.000 0.628 127 A CB -0.548 18.248 19.000 -0.339 0.000 0.814 127 A HN 0.435 nan 8.150 nan 0.000 0.444 128 N N 0.176 118.788 118.700 -0.147 0.000 2.457 128 N HA -0.091 4.649 4.740 0.000 0.000 0.180 128 N C 1.777 177.225 175.510 -0.103 0.000 1.050 128 N CA 1.347 54.330 53.050 -0.112 0.000 0.906 128 N CB -0.092 38.350 38.487 -0.076 0.000 0.968 128 N HN 0.650 nan 8.380 nan 0.000 0.445 129 S N 0.116 115.749 115.700 -0.110 0.000 2.527 129 S HA 0.026 4.496 4.470 0.000 0.000 0.222 129 S C 0.832 175.369 174.600 -0.104 0.000 0.985 129 S CA -0.330 57.813 58.200 -0.095 0.000 0.921 129 S CB -0.260 62.887 63.200 -0.087 0.000 0.772 129 S HN 0.164 nan 8.310 nan 0.000 0.529 130 L N 4.444 125.590 121.223 -0.129 0.000 2.584 130 L HA 0.299 4.640 4.340 0.000 0.000 0.272 130 L C -2.492 174.302 176.870 -0.126 0.000 1.195 130 L CA -1.409 53.349 54.840 -0.136 0.000 0.920 130 L CB -0.151 41.810 42.059 -0.163 0.000 1.173 130 L HN 0.034 nan 8.230 nan 0.000 0.489 131 P HA 0.381 nan 4.420 nan 0.000 0.274 131 P C 0.253 177.467 177.300 -0.144 0.000 1.470 131 P CA 0.449 63.481 63.100 -0.114 0.000 1.001 131 P CB 0.403 32.045 31.700 -0.096 0.000 1.332 132 G N 2.733 111.442 108.800 -0.152 0.000 2.482 132 G HA2 -0.156 3.805 3.960 0.000 0.000 0.214 132 G HA3 -0.156 3.805 3.960 0.000 0.000 0.214 132 G C -0.635 174.088 174.900 -0.295 0.000 1.271 132 G CA -0.708 44.271 45.100 -0.201 0.000 0.944 132 G HN 0.438 nan 8.290 nan 0.000 0.568 133 S N 0.629 116.055 115.700 -0.458 0.000 2.565 133 S HA 0.721 5.191 4.470 0.000 0.000 0.274 133 S C 0.824 174.968 174.600 -0.760 0.000 1.309 133 S CA 1.226 58.943 58.200 -0.804 0.000 1.043 133 S CB 0.908 63.289 63.200 -1.365 0.000 0.939 133 S HN 2.202 nan 8.310 nan 0.000 0.504 134 G N 1.439 109.850 108.800 -0.649 0.000 2.399 134 G HA2 0.405 4.365 3.960 0.000 0.000 0.256 134 G HA3 0.405 4.365 3.960 0.000 0.000 0.256 134 G C -2.493 172.269 174.900 -0.229 0.000 1.236 134 G CA -0.829 44.141 45.100 -0.217 0.000 0.914 134 G HN 0.576 nan 8.290 nan 0.000 0.482 135 W N -0.909 120.312 121.300 -0.131 0.000 3.062 135 W HA 0.722 5.383 4.660 0.000 0.000 0.336 135 W C -0.452 175.927 176.519 -0.233 0.000 1.224 135 W CA -0.662 56.572 57.345 -0.184 0.000 1.159 135 W CB 1.827 31.184 29.460 -0.172 0.000 1.454 135 W HN 0.486 nan 8.180 nan 0.000 0.569 136 T N 1.866 116.401 114.554 -0.032 0.000 2.812 136 T HA 0.680 5.030 4.350 0.000 0.000 0.282 136 T C -0.887 173.761 174.700 -0.086 0.000 0.990 136 T CA -0.479 61.501 62.100 -0.200 0.000 0.960 136 T CB 1.224 69.805 68.868 -0.480 0.000 0.948 136 T HN 0.191 nan 8.240 nan 0.000 0.438 137 V N 3.395 123.238 119.914 -0.119 0.000 3.001 137 V HA 0.669 4.789 4.120 0.000 0.000 0.314 137 V C -0.935 175.134 176.094 -0.042 0.000 1.099 137 V CA -1.064 61.162 62.300 -0.123 0.000 0.989 137 V CB 2.245 33.786 31.823 -0.469 0.000 1.040 137 V HN 0.686 nan 8.190 nan 0.000 0.434 138 L N 2.719 123.966 121.223 0.040 0.000 2.342 138 L HA 0.636 4.976 4.340 0.000 0.000 0.276 138 L C -1.215 175.683 176.870 0.045 0.000 0.997 138 L CA 0.042 55.004 54.840 0.203 0.000 0.838 138 L CB 0.858 43.178 42.059 0.435 0.000 1.224 138 L HN 0.542 nan 8.230 nan 0.000 0.416 139 Y N 3.594 124.021 120.300 0.212 0.000 2.432 139 Y HA 0.430 4.981 4.550 0.000 0.000 0.322 139 Y C -0.796 175.216 175.900 0.187 0.000 1.246 139 Y CA -0.152 58.034 58.100 0.142 0.000 1.268 139 Y CB 1.158 39.663 38.460 0.074 0.000 1.276 139 Y HN 0.525 nan 8.280 nan 0.000 0.499 140 Y N 1.800 122.217 120.300 0.196 0.000 2.328 140 Y HA 0.340 4.890 4.550 0.000 0.000 0.333 140 Y C -1.044 174.895 175.900 0.065 0.000 0.958 140 Y CA -1.782 56.387 58.100 0.115 0.000 1.167 140 Y CB 0.875 39.371 38.460 0.060 0.000 1.151 140 Y HN 0.575 nan 8.280 nan 0.000 0.470 141 D N 5.263 125.329 120.400 -0.555 0.000 2.380 141 D HA 0.096 4.736 4.640 0.000 0.000 0.230 141 D C 0.695 176.534 176.300 -0.769 0.000 1.154 141 D CA -0.130 53.577 54.000 -0.488 0.000 0.859 141 D CB 0.521 41.184 40.800 -0.228 0.000 1.045 141 D HN 0.779 nan 8.370 nan 0.000 0.495 142 N N 3.535 121.876 118.700 -0.598 0.000 2.289 142 N HA -0.205 4.535 4.740 0.000 0.000 0.184 142 N C 1.273 176.696 175.510 -0.145 0.000 1.016 142 N CA 0.475 53.336 53.050 -0.316 0.000 0.872 142 N CB 0.118 38.598 38.487 -0.011 0.000 0.973 142 N HN 0.610 nan 8.380 nan 0.000 0.433 143 E N 1.606 121.722 120.200 -0.139 0.000 2.015 143 E HA -0.142 4.208 4.350 0.000 0.000 0.191 143 E C 1.876 178.439 176.600 -0.062 0.000 0.991 143 E CA 1.790 58.147 56.400 -0.072 0.000 0.802 143 E CB 0.099 29.760 29.700 -0.065 0.000 0.759 143 E HN 0.440 nan 8.360 nan 0.000 0.447 144 S N -1.537 114.110 115.700 -0.087 0.000 2.470 144 S HA 0.215 4.685 4.470 0.000 0.000 0.222 144 S C 1.586 176.163 174.600 -0.037 0.000 1.024 144 S CA 0.632 58.803 58.200 -0.050 0.000 0.931 144 S CB 0.713 63.888 63.200 -0.042 0.000 0.791 144 S HN 0.573 nan 8.310 nan 0.000 0.513 145 G N 1.381 110.117 108.800 -0.105 0.000 2.175 145 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 145 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 145 G C -0.241 174.698 174.900 0.064 0.000 0.982 145 G CA -0.050 45.045 45.100 -0.009 0.000 0.641 145 G HN 0.525 nan 8.290 nan 0.000 0.527 146 N N 0.034 118.731 118.700 -0.005 0.000 2.530 146 N HA 0.496 5.237 4.740 0.000 0.000 0.277 146 N C 0.314 175.922 175.510 0.163 0.000 1.168 146 N CA -0.202 52.900 53.050 0.087 0.000 0.979 146 N CB 0.965 39.487 38.487 0.058 0.000 1.141 146 N HN 0.239 nan 8.380 nan 0.000 0.459 147 L N 2.142 123.541 121.223 0.294 0.000 2.288 147 L HA 0.195 4.536 4.340 0.000 0.000 0.283 147 L C 0.253 177.367 176.870 0.405 0.000 1.072 147 L CA -0.546 54.529 54.840 0.392 0.000 0.862 147 L CB 0.584 42.912 42.059 0.448 0.000 1.245 147 L HN 0.338 nan 8.230 nan 0.000 0.432 148 Q N 3.585 123.590 119.800 0.341 0.000 2.296 148 Q HA 0.429 4.769 4.340 0.000 0.000 0.257 148 Q C -0.640 175.580 176.000 0.366 0.000 0.942 148 Q CA -0.007 55.994 55.803 0.329 0.000 0.939 148 Q CB 1.119 30.009 28.738 0.254 0.000 1.198 148 Q HN 0.480 nan 8.270 nan 0.000 0.429 149 I N 3.918 124.682 120.570 0.323 0.000 2.532 149 I HA 0.386 4.556 4.170 0.000 0.000 0.292 149 I C -0.161 176.039 176.117 0.138 0.000 1.014 149 I CA -0.576 60.858 61.300 0.223 0.000 1.340 149 I CB 1.051 39.150 38.000 0.165 0.000 1.422 149 I HN 0.667 nan 8.210 nan 0.000 0.528 150 M N 4.970 124.597 119.600 0.045 0.000 2.414 150 M HA 0.281 4.761 4.480 0.000 0.000 0.287 150 M C -1.030 175.231 176.300 -0.064 0.000 1.181 150 M CA -0.468 54.860 55.300 0.047 0.000 0.933 150 M CB 1.942 34.690 32.600 0.246 0.000 1.732 150 M HN 0.547 nan 8.290 nan 0.000 0.486 151 T N 1.503 116.009 114.554 -0.079 0.000 2.767 151 T HA 0.761 5.111 4.350 0.000 0.000 0.288 151 T C -0.590 174.055 174.700 -0.092 0.000 0.963 151 T CA -0.741 61.290 62.100 -0.115 0.000 1.019 151 T CB 0.654 69.444 68.868 -0.131 0.000 0.923 151 T HN 0.499 nan 8.240 nan 0.000 0.468 152 V N 3.688 123.551 119.914 -0.086 0.000 2.394 152 V HA 0.331 4.451 4.120 0.000 0.000 0.282 152 V C 0.311 176.354 176.094 -0.086 0.000 1.031 152 V CA -0.805 61.420 62.300 -0.126 0.000 0.881 152 V CB 1.207 32.911 31.823 -0.198 0.000 0.982 152 V HN 0.922 nan 8.190 nan 0.000 0.451 153 E N 4.944 125.050 120.200 -0.156 0.000 2.259 153 E HA 0.299 4.649 4.350 0.000 0.000 0.281 153 E C 0.424 176.884 176.600 -0.233 0.000 1.027 153 E CA -0.133 56.151 56.400 -0.194 0.000 0.838 153 E CB 0.783 30.358 29.700 -0.209 0.000 1.066 153 E HN 0.704 nan 8.360 nan 0.000 0.401 154 N N 1.052 119.632 118.700 -0.200 0.000 1.324 154 N HA -0.249 4.491 4.740 0.000 0.000 0.111 154 N C 0.175 175.798 175.510 0.189 0.000 0.839 154 N CA 1.096 54.102 53.050 -0.074 0.000 0.856 154 N CB -0.484 37.810 38.487 -0.321 0.000 0.936 154 N HN 0.659 nan 8.380 nan 0.000 0.657 155 H N -0.177 119.139 119.070 0.410 0.000 2.648 155 H HA 0.194 4.750 4.556 0.000 0.000 0.265 155 H C 1.072 176.585 175.328 0.309 0.000 0.961 155 H CA 1.254 57.520 56.048 0.363 0.000 1.185 155 H CB -0.021 29.878 29.762 0.227 0.000 1.449 155 H HN 0.478 nan 8.280 nan 0.000 0.523 156 F N -1.692 118.437 119.950 0.298 0.000 2.781 156 F HA 0.481 5.008 4.527 0.000 0.000 0.322 156 F C -0.044 175.850 175.800 0.156 0.000 1.108 156 F CA -0.691 57.470 58.000 0.268 0.000 1.179 156 F CB -0.045 39.107 39.000 0.253 0.000 1.072 156 F HN -0.233 nan 8.300 nan 0.000 0.545 157 M N 1.745 121.188 119.600 -0.261 0.000 2.364 157 M HA 0.373 4.853 4.480 0.000 0.000 0.334 157 M C -0.164 176.030 176.300 -0.177 0.000 1.107 157 M CA -0.417 54.780 55.300 -0.171 0.000 0.988 157 M CB 1.312 33.750 32.600 -0.269 0.000 1.673 157 M HN 0.161 nan 8.290 nan 0.000 0.441 158 N N -0.493 118.160 118.700 -0.079 0.000 3.002 158 N HA -0.140 4.600 4.740 0.000 0.000 0.229 158 N C -0.615 174.880 175.510 -0.025 0.000 0.927 158 N CA 0.554 53.568 53.050 -0.061 0.000 0.980 158 N CB -1.542 36.895 38.487 -0.083 0.000 1.077 158 N HN 0.694 nan 8.380 nan 0.000 0.572 159 H N 0.674 119.781 119.070 0.061 0.000 2.771 159 H HA 0.278 4.835 4.556 0.000 0.000 0.364 159 H C 0.920 176.189 175.328 -0.099 0.000 1.133 159 H CA 0.369 56.451 56.048 0.056 0.000 1.423 159 H CB 0.712 30.507 29.762 0.054 0.000 1.425 159 H HN 0.131 nan 8.280 nan 0.000 0.606 160 I N 1.985 122.425 120.570 -0.216 0.000 2.312 160 I HA 0.182 4.352 4.170 0.000 0.000 0.290 160 I C 0.605 176.560 176.117 -0.270 0.000 1.008 160 I CA -0.743 60.379 61.300 -0.298 0.000 1.226 160 I CB 1.114 38.820 38.000 -0.489 0.000 1.371 160 I HN 0.543 nan 8.210 nan 0.000 0.468 161 A N 5.326 128.068 122.820 -0.131 0.000 2.584 161 A HA 0.006 4.327 4.320 0.000 0.000 0.239 161 A C 1.138 178.649 177.584 -0.122 0.000 1.043 161 A CA 0.579 52.558 52.037 -0.098 0.000 0.756 161 A CB -0.205 18.764 19.000 -0.052 0.000 0.963 161 A HN 0.985 nan 8.150 nan 0.000 0.511 162 E N -0.610 119.531 120.200 -0.097 0.000 3.912 162 E HA -0.237 4.114 4.350 0.000 0.000 0.335 162 E C -0.263 176.277 176.600 -0.101 0.000 0.654 162 E CA 1.209 57.564 56.400 -0.075 0.000 1.177 162 E CB -1.807 27.864 29.700 -0.047 0.000 1.650 162 E HN 0.687 nan 8.360 nan 0.000 0.430 163 L N 2.914 124.033 121.223 -0.173 0.000 2.416 163 L HA 0.267 4.607 4.340 0.000 0.000 0.272 163 L C -1.603 175.243 176.870 -0.040 0.000 1.161 163 L CA -1.546 53.194 54.840 -0.168 0.000 0.845 163 L CB -0.307 41.566 42.059 -0.309 0.000 1.119 163 L HN -0.114 nan 8.230 nan 0.000 0.464 164 P HA 0.146 nan 4.420 nan 0.000 0.278 164 P C -0.627 176.727 177.300 0.090 0.000 1.238 164 P CA -0.363 62.648 63.100 -0.149 0.000 0.794 164 P CB 1.375 32.605 31.700 -0.783 0.000 0.955 165 V N 4.666 124.625 119.914 0.075 0.000 2.461 165 V HA 0.051 4.171 4.120 0.000 0.000 0.275 165 V C 1.588 177.711 176.094 0.049 0.000 1.047 165 V CA -0.014 62.300 62.300 0.024 0.000 0.955 165 V CB 0.765 32.556 31.823 -0.052 0.000 0.988 165 V HN 0.466 nan 8.190 nan 0.000 0.471 166 I N 4.238 124.851 120.570 0.073 0.000 3.039 166 I HA 0.270 4.440 4.170 0.000 0.000 0.270 166 I C 0.217 176.393 176.117 0.097 0.000 1.150 166 I CA 1.027 62.394 61.300 0.112 0.000 1.448 166 I CB 0.219 38.318 38.000 0.164 0.000 1.197 166 I HN 0.418 nan 8.210 nan 0.000 0.450 167 L N 0.415 121.700 121.223 0.104 0.000 2.422 167 L HA 0.658 4.999 4.340 0.000 0.000 0.264 167 L C -1.237 175.714 176.870 0.136 0.000 0.984 167 L CA -0.466 54.438 54.840 0.106 0.000 0.819 167 L CB 2.932 45.065 42.059 0.124 0.000 1.330 167 L HN 0.023 nan 8.230 nan 0.000 0.410 168 I N 3.829 124.506 120.570 0.178 0.000 2.775 168 I HA 0.684 4.854 4.170 0.000 0.000 0.295 168 I C -1.659 174.527 176.117 0.114 0.000 1.287 168 I CA -0.579 60.809 61.300 0.147 0.000 1.029 168 I CB 2.298 40.334 38.000 0.060 0.000 1.282 168 I HN 0.384 nan 8.210 nan 0.000 0.426 169 V N 4.357 124.199 119.914 -0.119 0.000 2.531 169 V HA 0.436 4.556 4.120 0.000 0.000 0.301 169 V C -0.677 175.214 176.094 -0.339 0.000 1.034 169 V CA -0.667 61.315 62.300 -0.531 0.000 0.865 169 V CB 1.566 32.708 31.823 -1.136 0.000 0.995 169 V HN 0.656 nan 8.190 nan 0.000 0.424 170 D N 3.042 123.048 120.400 -0.658 0.000 2.312 170 D HA 0.239 4.880 4.640 0.000 0.000 0.252 170 D C 0.440 176.383 176.300 -0.594 0.000 1.150 170 D CA 0.074 53.359 54.000 -1.192 0.000 0.870 170 D CB 1.482 41.260 40.800 -1.702 0.000 1.153 170 D HN 0.734 nan 8.370 nan 0.000 0.457 171 E N 2.703 122.551 120.200 -0.587 0.000 2.624 171 E HA 0.076 4.426 4.350 0.000 0.000 0.210 171 E C -0.283 176.143 176.600 -0.290 0.000 0.997 171 E CA -0.574 55.675 56.400 -0.252 0.000 0.999 171 E CB 0.354 29.926 29.700 -0.213 0.000 1.040 171 E HN 0.361 nan 8.360 nan 0.000 0.469 172 F N 1.753 121.266 119.950 -0.728 0.000 2.459 172 F HA 0.034 4.561 4.527 0.000 0.000 0.346 172 F C 1.723 177.042 175.800 -0.802 0.000 1.128 172 F CA 0.316 57.863 58.000 -0.755 0.000 1.268 172 F CB 0.788 39.151 39.000 -1.063 0.000 1.161 172 F HN -0.004 nan 8.300 nan 0.000 0.583 173 E N 0.887 120.757 120.200 -0.551 0.000 2.160 173 E HA -0.262 4.088 4.350 0.000 0.000 0.195 173 E C 1.957 178.126 176.600 -0.717 0.000 0.991 173 E CA 1.495 57.468 56.400 -0.713 0.000 0.810 173 E CB -0.350 29.117 29.700 -0.387 0.000 0.742 173 E HN 0.712 nan 8.360 nan 0.000 0.466 174 H N -0.618 118.215 119.070 -0.395 0.000 2.543 174 H HA 0.127 4.684 4.556 0.000 0.000 0.286 174 H C 1.695 176.748 175.328 -0.459 0.000 1.037 174 H CA 0.786 56.613 56.048 -0.369 0.000 1.250 174 H CB 0.015 29.495 29.762 -0.469 0.000 1.373 174 H HN 0.117 nan 8.280 nan 0.000 0.580 175 A N 0.827 123.267 122.820 -0.633 0.000 2.119 175 A HA -0.038 4.282 4.320 0.000 0.000 0.216 175 A C 1.312 178.737 177.584 -0.264 0.000 1.152 175 A CA 0.860 52.679 52.037 -0.363 0.000 0.708 175 A CB -0.495 18.297 19.000 -0.347 0.000 0.805 175 A HN 0.757 nan 8.150 nan 0.000 0.460 176 Y N -7.666 112.446 120.300 -0.314 0.000 2.617 176 Y HA 0.318 4.868 4.550 0.000 0.000 0.280 176 Y C 1.389 177.326 175.900 0.060 0.000 1.005 176 Y CA -0.713 57.264 58.100 -0.205 0.000 1.194 176 Y CB -0.385 37.645 38.460 -0.717 0.000 1.405 176 Y HN -0.012 nan 8.280 nan 0.000 0.580 177 Y N 1.829 121.920 120.300 -0.348 0.000 2.114 177 Y HA -0.245 4.306 4.550 0.000 0.000 0.282 177 Y C 2.206 178.132 175.900 0.044 0.000 1.165 177 Y CA 2.580 60.616 58.100 -0.108 0.000 1.148 177 Y CB -0.200 38.128 38.460 -0.220 0.000 0.972 177 Y HN 0.223 nan 8.280 nan 0.000 0.504 178 L N -0.366 120.972 121.223 0.192 0.000 2.127 178 L HA -0.291 4.049 4.340 0.000 0.000 0.211 178 L C 2.432 179.341 176.870 0.064 0.000 1.089 178 L CA 2.024 56.949 54.840 0.141 0.000 0.757 178 L CB -0.418 41.720 42.059 0.131 0.000 0.899 178 L HN 0.385 nan 8.230 nan 0.000 0.434 179 Q N -1.396 118.439 119.800 0.058 0.000 2.387 179 Q HA -0.077 4.263 4.340 0.000 0.000 0.212 179 Q C 1.560 177.405 176.000 -0.259 0.000 0.925 179 Q CA 0.582 56.318 55.803 -0.111 0.000 0.901 179 Q CB 0.274 28.922 28.738 -0.150 0.000 1.020 179 Q HN 0.457 nan 8.270 nan 0.000 0.545 180 Y N 0.064 120.398 120.300 0.056 0.000 2.444 180 Y HA 0.291 4.841 4.550 0.000 0.000 0.249 180 Y C 0.557 176.388 175.900 -0.114 0.000 1.134 180 Y CA -0.136 57.979 58.100 0.025 0.000 1.261 180 Y CB 0.695 39.212 38.460 0.094 0.000 1.143 180 Y HN 0.005 nan 8.280 nan 0.000 0.523 181 K N 0.334 120.606 120.400 -0.212 0.000 1.882 181 K HA -0.309 4.011 4.320 0.000 0.000 0.199 181 K C 0.742 176.898 176.600 -0.741 0.000 1.562 181 K CA 1.652 57.444 56.287 -0.825 0.000 0.515 181 K CB -1.208 31.072 32.500 -0.366 0.000 0.682 181 K HN 0.417 nan 8.250 nan 0.000 0.843 182 N N 1.185 119.653 118.700 -0.387 0.000 2.515 182 N HA -0.043 4.697 4.740 0.000 0.000 0.191 182 N C -0.140 175.381 175.510 0.019 0.000 1.182 182 N CA 0.766 53.807 53.050 -0.015 0.000 0.879 182 N CB 0.219 38.752 38.487 0.077 0.000 0.984 182 N HN 0.233 nan 8.380 nan 0.000 0.453 183 K N 1.433 121.828 120.400 -0.008 0.000 2.502 183 K HA 0.164 4.484 4.320 0.000 0.000 0.244 183 K C 1.237 177.728 176.600 -0.182 0.000 1.249 183 K CA -0.279 55.995 56.287 -0.022 0.000 1.193 183 K CB 0.072 32.614 32.500 0.070 0.000 1.674 183 K HN 0.060 nan 8.250 nan 0.000 0.302 184 R N 0.446 120.749 120.500 -0.328 0.000 2.096 184 R HA -0.119 4.222 4.340 0.000 0.000 0.235 184 R C 1.631 177.718 176.300 -0.355 0.000 1.127 184 R CA 1.789 57.499 56.100 -0.651 0.000 0.968 184 R CB -0.137 29.887 30.300 -0.460 0.000 0.861 184 R HN 0.647 nan 8.270 nan 0.000 0.440 185 G N 0.462 109.146 108.800 -0.193 0.000 2.422 185 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 185 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 185 G C 0.888 175.728 174.900 -0.099 0.000 1.146 185 G CA 0.880 45.910 45.100 -0.116 0.000 0.769 185 G HN 0.321 nan 8.290 nan 0.000 0.547 186 D N -0.747 119.598 120.400 -0.091 0.000 2.117 186 D HA -0.103 4.537 4.640 0.000 0.000 0.198 186 D C 1.929 178.087 176.300 -0.236 0.000 0.982 186 D CA 0.703 54.687 54.000 -0.025 0.000 0.828 186 D CB -0.338 40.563 40.800 0.168 0.000 0.967 186 D HN 0.400 nan 8.370 nan 0.000 0.464 187 Y N 1.348 121.201 120.300 -0.745 0.000 2.181 187 Y HA -0.121 4.429 4.550 0.000 0.000 0.288 187 Y C 1.962 177.642 175.900 -0.366 0.000 1.146 187 Y CA 1.246 58.742 58.100 -1.007 0.000 1.164 187 Y CB -0.549 37.296 38.460 -1.025 0.000 0.982 187 Y HN -0.079 nan 8.280 nan 0.000 0.515 188 L N 0.437 121.352 121.223 -0.514 0.000 2.083 188 L HA -0.252 4.088 4.340 0.000 0.000 0.209 188 L C 2.202 179.034 176.870 -0.063 0.000 1.083 188 L CA 1.416 56.010 54.840 -0.410 0.000 0.752 188 L CB -0.642 41.287 42.059 -0.216 0.000 0.899 188 L HN 0.282 nan 8.230 nan 0.000 0.433 189 N N 0.048 118.777 118.700 0.048 0.000 2.188 189 N HA -0.108 4.632 4.740 0.000 0.000 0.184 189 N C 1.859 177.489 175.510 0.200 0.000 1.018 189 N CA 1.421 54.614 53.050 0.240 0.000 0.858 189 N CB -0.143 38.434 38.487 0.151 0.000 0.989 189 N HN 0.312 nan 8.380 nan 0.000 0.426 190 A N 0.150 123.023 122.820 0.089 0.000 1.897 190 A HA -0.133 4.187 4.320 0.000 0.000 0.215 190 A C 2.111 179.699 177.584 0.006 0.000 1.181 190 A CA 1.082 53.205 52.037 0.143 0.000 0.620 190 A CB -1.178 18.018 19.000 0.326 0.000 0.821 190 A HN 0.511 nan 8.150 nan 0.000 0.443 191 W N -0.211 120.915 121.300 -0.291 0.000 2.308 191 W HA -0.264 4.396 4.660 0.000 0.000 0.301 191 W C 1.704 178.040 176.519 -0.304 0.000 1.220 191 W CA 1.869 58.990 57.345 -0.374 0.000 1.240 191 W CB -0.643 28.408 29.460 -0.683 0.000 1.142 191 W HN 0.454 nan 8.180 nan 0.000 0.521 192 W N 0.807 121.866 121.300 -0.403 0.000 2.341 192 W HA -0.237 4.423 4.660 0.000 0.000 0.283 192 W C 2.128 178.358 176.519 -0.480 0.000 1.215 192 W CA 1.182 58.197 57.345 -0.549 0.000 1.211 192 W CB -0.732 28.617 29.460 -0.185 0.000 1.131 192 W HN -0.119 nan 8.180 nan 0.000 0.552 193 N N -0.050 118.474 118.700 -0.293 0.000 2.494 193 N HA -0.071 4.669 4.740 0.000 0.000 0.182 193 N C 1.291 176.533 175.510 -0.448 0.000 1.076 193 N CA 1.554 54.337 53.050 -0.445 0.000 0.908 193 N CB 0.070 37.971 38.487 -0.977 0.000 0.967 193 N HN 0.217 nan 8.380 nan 0.000 0.449 194 V N -2.703 116.936 119.914 -0.458 0.000 3.380 194 V HA 0.289 4.410 4.120 0.000 0.000 0.307 194 V C 0.629 176.471 176.094 -0.419 0.000 1.434 194 V CA -0.373 61.729 62.300 -0.330 0.000 1.075 194 V CB -0.064 31.656 31.823 -0.172 0.000 0.954 194 V HN -0.271 nan 8.190 nan 0.000 0.444 195 V N 2.958 122.479 119.914 -0.655 0.000 2.585 195 V HA 0.161 4.282 4.120 0.000 0.000 0.296 195 V C 0.645 176.354 176.094 -0.642 0.000 1.035 195 V CA 0.459 62.257 62.300 -0.837 0.000 1.084 195 V CB 0.694 31.745 31.823 -1.286 0.000 0.953 195 V HN 0.609 nan 8.190 nan 0.000 0.483 196 N N 4.072 122.484 118.700 -0.480 0.000 2.767 196 N HA 0.160 4.900 4.740 0.000 0.000 0.238 196 N C 0.484 175.837 175.510 -0.261 0.000 1.083 196 N CA -0.277 52.614 53.050 -0.265 0.000 0.964 196 N CB 0.224 38.648 38.487 -0.104 0.000 1.252 196 N HN 0.694 nan 8.380 nan 0.000 0.512 197 W N 1.323 122.579 121.300 -0.074 0.000 2.421 197 W HA -0.039 4.622 4.660 0.000 0.000 0.270 197 W C 1.651 178.134 176.519 -0.059 0.000 1.233 197 W CA -0.055 57.241 57.345 -0.080 0.000 1.226 197 W CB 0.345 29.726 29.460 -0.133 0.000 1.121 197 W HN 0.445 nan 8.180 nan 0.000 0.579 198 D N 0.178 120.659 120.400 0.135 0.000 2.117 198 D HA -0.197 4.444 4.640 0.000 0.000 0.198 198 D C 1.418 177.756 176.300 0.063 0.000 0.982 198 D CA 1.858 55.906 54.000 0.081 0.000 0.828 198 D CB -0.348 40.482 40.800 0.051 0.000 0.967 198 D HN 0.236 nan 8.370 nan 0.000 0.464 199 D N 0.592 121.018 120.400 0.043 0.000 2.097 199 D HA -0.117 4.523 4.640 0.000 0.000 0.195 199 D C 2.021 178.353 176.300 0.054 0.000 0.989 199 D CA 1.580 55.603 54.000 0.038 0.000 0.827 199 D CB 0.060 40.873 40.800 0.022 0.000 0.966 199 D HN 0.074 nan 8.370 nan 0.000 0.456 200 A N 0.162 123.016 122.820 0.057 0.000 1.902 200 A HA -0.188 4.132 4.320 0.000 0.000 0.217 200 A C 2.169 179.822 177.584 0.115 0.000 1.181 200 A CA 2.003 54.099 52.037 0.098 0.000 0.623 200 A CB -0.877 18.209 19.000 0.143 0.000 0.818 200 A HN 0.359 nan 8.150 nan 0.000 0.443 201 E N 0.077 120.345 120.200 0.114 0.000 2.150 201 E HA -0.152 4.198 4.350 0.000 0.000 0.193 201 E C 1.899 178.524 176.600 0.043 0.000 0.985 201 E CA 1.717 58.155 56.400 0.065 0.000 0.814 201 E CB -0.228 29.499 29.700 0.045 0.000 0.752 201 E HN 0.581 nan 8.360 nan 0.000 0.466 202 K N -0.166 120.263 120.400 0.049 0.000 2.057 202 K HA -0.062 4.258 4.320 0.000 0.000 0.207 202 K C 2.275 178.908 176.600 0.056 0.000 1.049 202 K CA 1.424 57.733 56.287 0.037 0.000 0.931 202 K CB 0.007 32.529 32.500 0.036 0.000 0.714 202 K HN 0.070 nan 8.250 nan 0.000 0.440 203 R N 0.235 120.792 120.500 0.094 0.000 2.075 203 R HA -0.130 4.210 4.340 0.000 0.000 0.232 203 R C 2.341 178.783 176.300 0.237 0.000 1.126 203 R CA 1.076 57.281 56.100 0.174 0.000 0.963 203 R CB -0.455 29.947 30.300 0.169 0.000 0.858 203 R HN 0.134 nan 8.270 nan 0.000 0.435 204 L N 1.381 122.678 121.223 0.125 0.000 2.017 204 L HA -0.169 4.171 4.340 0.000 0.000 0.208 204 L C 2.167 179.040 176.870 0.004 0.000 1.073 204 L CA 1.798 56.660 54.840 0.035 0.000 0.745 204 L CB -0.412 41.611 42.059 -0.059 0.000 0.894 204 L HN 0.071 nan 8.230 nan 0.000 0.432 205 Q N -0.004 119.792 119.800 -0.008 0.000 2.234 205 Q HA -0.269 4.071 4.340 0.000 0.000 0.206 205 Q C 2.285 178.250 176.000 -0.059 0.000 0.980 205 Q CA 1.484 57.265 55.803 -0.036 0.000 0.869 205 Q CB -0.307 28.414 28.738 -0.029 0.000 0.912 205 Q HN 0.569 nan 8.270 nan 0.000 0.436 206 K N -0.535 119.815 120.400 -0.083 0.000 2.280 206 K HA -0.138 4.183 4.320 0.000 0.000 0.202 206 K C 0.821 177.106 176.600 -0.524 0.000 1.047 206 K CA 0.983 57.078 56.287 -0.319 0.000 0.942 206 K CB 0.161 32.390 32.500 -0.451 0.000 0.739 206 K HN 0.222 nan 8.250 nan 0.000 0.457 207 Y N -0.617 119.692 120.300 0.015 0.000 2.500 207 Y HA 0.229 4.780 4.550 0.000 0.000 0.246 207 Y C 0.124 176.070 175.900 0.076 0.000 1.146 207 Y CA -0.552 57.598 58.100 0.084 0.000 1.230 207 Y CB 0.469 39.056 38.460 0.211 0.000 1.214 207 Y HN -0.177 nan 8.280 nan 0.000 0.526 208 L N 2.251 123.511 121.223 0.062 0.000 2.462 208 L HA 0.022 4.362 4.340 0.000 0.000 0.272 208 L C 0.169 177.078 176.870 0.065 0.000 1.166 208 L CA 0.238 55.092 54.840 0.024 0.000 0.880 208 L CB 0.209 42.233 42.059 -0.060 0.000 1.142 208 L HN 0.457 nan 8.230 nan 0.000 0.473 209 N N 2.410 121.173 118.700 0.106 0.000 2.735 209 N HA -0.188 4.552 4.740 0.000 0.000 0.248 209 N C -0.636 174.917 175.510 0.071 0.000 1.083 209 N CA 1.087 54.186 53.050 0.081 0.000 0.703 209 N CB -0.724 37.790 38.487 0.046 0.000 1.005 209 N HN 0.649 nan 8.380 nan 0.000 0.550 210 K N 0.000 120.461 120.400 0.102 0.000 2.780 210 K HA 0.000 4.320 4.320 0.000 0.000 0.191 210 K CA 0.000 56.335 56.287 0.080 0.000 0.838 210 K CB 0.000 32.526 32.500 0.043 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543