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 1q35_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANEVNVYSYR QPYLIEPMLK NFEKDTGIKV NIIFADXGLV DRVKQEGELS DATA SEQUENCE PADVLLTVDI SRVMEIVNAD LAQKIDSKVL EKNIPAQFRD SNDQWFGLTT DATA SEQUENCE RARVIYTSKD RVGKLPAGFD YLDLAKPEYK GKVCVRSGKN SYNVSLFAAM DATA SEQUENCE IEHYGIEKTK AFLEGLKANL ARKPQGGDRD QVKAIKEGIC DYSIGNSYYY DATA SEQUENCE GKMLDDEKQK SWAEAAIINF PSGEHGTHKN ISGVVIAKHS PNKANAVKLI DATA SEQUENCE EYLSGEKAQG LYAELNHEYP VKEGIEPSAI VKGWGTFKSD TIKLEDIAKN DATA SEQUENCE YEAALKLVDE VKFDDFSE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 N N 0.694 119.395 118.700 0.001 0.000 2.904 2 N HA 0.379 5.123 4.740 0.006 0.000 0.257 2 N C -0.733 174.781 175.510 0.006 0.000 1.363 2 N CA 0.263 53.313 53.050 -0.000 0.000 0.856 2 N CB 0.147 38.624 38.487 -0.017 0.000 1.166 2 N HN 0.674 nan 8.380 nan 0.000 0.499 3 E N -0.000 120.214 120.200 0.024 0.000 2.456 3 E HA 0.516 4.870 4.350 0.006 0.000 0.276 3 E C -1.696 174.938 176.600 0.058 0.000 0.981 3 E CA -0.952 55.470 56.400 0.037 0.000 0.814 3 E CB 2.364 32.076 29.700 0.020 0.000 1.382 3 E HN -0.007 nan 8.360 nan 0.000 0.459 4 V N 1.176 121.127 119.914 0.062 0.000 2.851 4 V HA 0.386 4.509 4.120 0.006 0.000 0.307 4 V C -1.942 174.162 176.094 0.016 0.000 1.129 4 V CA -0.777 61.554 62.300 0.051 0.000 0.932 4 V CB 2.098 33.959 31.823 0.064 0.000 1.024 4 V HN 0.712 nan 8.190 nan 0.000 0.426 5 N N 5.005 123.719 118.700 0.024 0.000 2.485 5 N HA 0.470 5.213 4.740 0.006 0.000 0.243 5 N C -0.733 174.788 175.510 0.019 0.000 0.987 5 N CA -0.123 52.932 53.050 0.008 0.000 0.940 5 N CB 1.796 40.334 38.487 0.085 0.000 1.122 5 N HN 0.454 nan 8.380 nan 0.000 0.509 6 V N 3.160 123.004 119.914 -0.116 0.000 2.435 6 V HA 0.347 4.471 4.120 0.006 0.000 0.290 6 V C -0.735 175.184 176.094 -0.292 0.000 1.030 6 V CA -0.626 61.608 62.300 -0.110 0.000 0.881 6 V CB 0.566 32.296 31.823 -0.155 0.000 0.983 6 V HN 0.436 nan 8.190 nan 0.000 0.445 7 Y N 2.347 122.565 120.300 -0.136 0.000 2.328 7 Y HA 0.552 5.107 4.550 0.008 0.000 0.337 7 Y C 0.473 176.264 175.900 -0.182 0.000 0.966 7 Y CA -0.263 57.725 58.100 -0.186 0.000 1.136 7 Y CB 2.082 40.457 38.460 -0.142 0.000 1.170 7 Y HN 0.565 nan 8.280 nan 0.000 0.470 8 S N 3.089 118.687 115.700 -0.171 0.000 2.498 8 S HA 0.325 4.799 4.470 0.006 0.000 0.317 8 S C -0.099 174.516 174.600 0.026 0.000 1.090 8 S CA -0.504 57.672 58.200 -0.039 0.000 1.089 8 S CB 0.348 63.505 63.200 -0.072 0.000 0.997 8 S HN 0.620 nan 8.310 nan 0.000 0.470 9 Y N 3.063 123.461 120.300 0.163 0.000 2.583 9 Y HA 0.214 4.767 4.550 0.005 0.000 0.293 9 Y C 1.331 177.361 175.900 0.216 0.000 1.157 9 Y CA 0.281 58.485 58.100 0.173 0.000 1.315 9 Y CB 0.222 38.749 38.460 0.112 0.000 1.021 9 Y HN 0.356 nan 8.280 nan 0.000 0.536 10 R N 1.105 121.819 120.500 0.357 0.000 2.368 10 R HA 0.198 4.542 4.340 0.006 0.000 0.302 10 R C -0.057 176.463 176.300 0.367 0.000 1.002 10 R CA -0.682 55.605 56.100 0.312 0.000 0.929 10 R CB 0.904 31.342 30.300 0.229 0.000 1.073 10 R HN 0.076 nan 8.270 nan 0.000 0.464 11 Q N 2.410 122.374 119.800 0.274 0.000 2.417 11 Q HA 0.066 4.410 4.340 0.006 0.000 0.241 11 Q C -1.535 174.558 176.000 0.155 0.000 1.008 11 Q CA -1.570 54.312 55.803 0.133 0.000 0.901 11 Q CB 0.490 29.392 28.738 0.272 0.000 1.259 11 Q HN 0.315 nan 8.270 nan 0.000 0.489 12 P HA -0.215 nan 4.420 nan 0.000 0.216 12 P C 1.146 178.563 177.300 0.193 0.000 1.154 12 P CA 1.690 64.861 63.100 0.118 0.000 0.865 12 P CB -0.247 31.444 31.700 -0.015 0.000 0.789 13 Y N -1.113 119.207 120.300 0.034 0.000 2.403 13 Y HA -0.022 4.531 4.550 0.006 0.000 0.291 13 Y C 1.522 177.472 175.900 0.084 0.000 1.143 13 Y CA 0.814 58.949 58.100 0.057 0.000 1.257 13 Y CB -1.705 36.791 38.460 0.060 0.000 0.984 13 Y HN -0.088 nan 8.280 nan 0.000 0.550 14 L N -0.677 120.351 121.223 -0.325 0.000 2.667 14 L HA 0.238 4.582 4.340 0.006 0.000 0.232 14 L C 1.030 177.862 176.870 -0.063 0.000 1.138 14 L CA 0.087 54.745 54.840 -0.303 0.000 0.921 14 L CB 0.391 42.194 42.059 -0.427 0.000 1.180 14 L HN 0.303 nan 8.230 nan 0.000 0.487 15 I N -1.886 118.697 120.570 0.022 0.000 5.061 15 I HA 0.002 4.176 4.170 0.006 0.000 0.336 15 I C 1.912 178.060 176.117 0.051 0.000 1.247 15 I CA 0.562 61.896 61.300 0.057 0.000 1.418 15 I CB 0.482 38.564 38.000 0.136 0.000 1.467 15 I HN 0.050 nan 8.210 nan 0.000 0.510 16 E N 1.574 121.831 120.200 0.095 0.000 2.097 16 E HA -0.203 4.151 4.350 0.006 0.000 0.196 16 E C -0.865 175.759 176.600 0.040 0.000 1.000 16 E CA 1.908 58.362 56.400 0.090 0.000 0.804 16 E CB -0.591 29.180 29.700 0.118 0.000 0.740 16 E HN 0.329 nan 8.360 nan 0.000 0.454 17 P HA -0.164 nan 4.420 nan 0.000 0.215 17 P C 1.149 178.437 177.300 -0.019 0.000 1.153 17 P CA 1.557 64.651 63.100 -0.009 0.000 0.853 17 P CB -0.014 31.665 31.700 -0.035 0.000 0.788 18 M N -1.765 117.795 119.600 -0.066 0.000 2.132 18 M HA -0.081 4.403 4.480 0.006 0.000 0.263 18 M C 2.073 178.401 176.300 0.048 0.000 1.065 18 M CA 1.674 56.941 55.300 -0.055 0.000 1.122 18 M CB -1.291 31.167 32.600 -0.237 0.000 1.365 18 M HN -0.153 nan 8.290 nan 0.000 0.411 19 L N -0.674 120.563 121.223 0.024 0.000 2.109 19 L HA -0.148 4.196 4.340 0.006 0.000 0.207 19 L C 2.468 179.387 176.870 0.081 0.000 1.086 19 L CA 0.800 55.670 54.840 0.049 0.000 0.760 19 L CB -0.718 41.354 42.059 0.023 0.000 0.910 19 L HN 0.221 nan 8.230 nan 0.000 0.437 20 K N 0.127 120.555 120.400 0.046 0.000 2.097 20 K HA -0.096 4.228 4.320 0.006 0.000 0.205 20 K C 1.787 178.387 176.600 -0.000 0.000 1.050 20 K CA 0.974 57.275 56.287 0.023 0.000 0.938 20 K CB -0.389 32.123 32.500 0.020 0.000 0.718 20 K HN 0.386 nan 8.250 nan 0.000 0.442 21 N N 0.499 119.215 118.700 0.026 0.000 2.188 21 N HA -0.145 4.599 4.740 0.006 0.000 0.184 21 N C 1.777 177.227 175.510 -0.100 0.000 1.018 21 N CA 0.763 53.838 53.050 0.042 0.000 0.858 21 N CB -0.207 38.374 38.487 0.157 0.000 0.989 21 N HN 0.103 nan 8.380 nan 0.000 0.426 22 F N 2.612 122.291 119.950 -0.452 0.000 2.095 22 F HA -0.132 4.399 4.527 0.007 0.000 0.298 22 F C 2.215 177.736 175.800 -0.465 0.000 1.104 22 F CA 1.454 58.888 58.000 -0.943 0.000 1.232 22 F CB -0.262 38.289 39.000 -0.748 0.000 0.987 22 F HN -0.012 nan 8.300 nan 0.000 0.475 23 E N 0.191 120.186 120.200 -0.342 0.000 2.085 23 E HA -0.276 4.078 4.350 0.006 0.000 0.194 23 E C 2.204 178.619 176.600 -0.310 0.000 0.994 23 E CA 1.501 57.694 56.400 -0.345 0.000 0.801 23 E CB -0.259 29.375 29.700 -0.109 0.000 0.743 23 E HN 0.432 nan 8.360 nan 0.000 0.453 24 K N 0.652 120.926 120.400 -0.210 0.000 2.057 24 K HA -0.159 4.165 4.320 0.006 0.000 0.206 24 K C 1.300 177.804 176.600 -0.159 0.000 1.050 24 K CA 1.581 57.782 56.287 -0.142 0.000 0.935 24 K CB 0.205 32.661 32.500 -0.074 0.000 0.715 24 K HN -0.035 nan 8.250 nan 0.000 0.439 25 D N -0.670 119.612 120.400 -0.198 0.000 2.249 25 D HA -0.075 4.569 4.640 0.006 0.000 0.205 25 D C 1.666 177.852 176.300 -0.190 0.000 0.962 25 D CA 1.496 55.423 54.000 -0.123 0.000 0.860 25 D CB 0.341 41.161 40.800 0.033 0.000 0.955 25 D HN 0.457 nan 8.370 nan 0.000 0.505 26 T N -4.482 109.838 114.554 -0.390 0.000 2.969 26 T HA 0.352 4.706 4.350 0.006 0.000 0.250 26 T C 1.738 176.246 174.700 -0.321 0.000 1.021 26 T CA 0.747 62.614 62.100 -0.389 0.000 1.003 26 T CB 0.842 69.308 68.868 -0.670 0.000 1.040 26 T HN 0.127 nan 8.240 nan 0.000 0.492 27 G N 1.696 110.298 108.800 -0.329 0.000 2.179 27 G HA2 -0.204 3.760 3.960 0.006 0.000 0.260 27 G HA3 -0.204 3.760 3.960 0.006 0.000 0.260 27 G C 0.019 174.787 174.900 -0.220 0.000 0.977 27 G CA 0.155 45.122 45.100 -0.222 0.000 0.641 27 G HN 0.675 nan 8.290 nan 0.000 0.533 28 I N 1.020 121.386 120.570 -0.340 0.000 2.371 28 I HA 0.326 4.500 4.170 0.006 0.000 0.290 28 I C 0.678 176.726 176.117 -0.116 0.000 1.028 28 I CA -0.769 60.410 61.300 -0.201 0.000 1.345 28 I CB 1.262 39.167 38.000 -0.158 0.000 1.407 28 I HN 0.048 nan 8.210 nan 0.000 0.501 29 K N 6.177 126.559 120.400 -0.030 0.000 2.322 29 K HA 0.271 4.594 4.320 0.006 0.000 0.283 29 K C -1.056 175.579 176.600 0.058 0.000 1.042 29 K CA -0.129 56.158 56.287 0.000 0.000 0.958 29 K CB 0.815 33.310 32.500 -0.009 0.000 0.984 29 K HN 0.370 nan 8.250 nan 0.000 0.473 30 V N 5.913 125.865 119.914 0.063 0.000 2.370 30 V HA 0.265 4.389 4.120 0.006 0.000 0.279 30 V C -0.444 175.640 176.094 -0.017 0.000 1.029 30 V CA -0.928 61.401 62.300 0.048 0.000 0.870 30 V CB 1.065 32.926 31.823 0.064 0.000 0.984 30 V HN 0.793 nan 8.190 nan 0.000 0.451 31 N N 5.215 123.885 118.700 -0.049 0.000 2.426 31 N HA 0.549 5.293 4.740 0.006 0.000 0.275 31 N C -0.756 174.638 175.510 -0.193 0.000 1.019 31 N CA -0.214 52.777 53.050 -0.098 0.000 0.941 31 N CB 2.632 41.069 38.487 -0.084 0.000 1.123 31 N HN 0.670 nan 8.380 nan 0.000 0.486 32 I N 2.498 122.918 120.570 -0.250 0.000 2.498 32 I HA 0.496 4.670 4.170 0.006 0.000 0.290 32 I C -1.187 174.600 176.117 -0.549 0.000 1.032 32 I CA -0.752 60.285 61.300 -0.438 0.000 1.073 32 I CB 1.442 39.178 38.000 -0.441 0.000 1.251 32 I HN 0.373 nan 8.210 nan 0.000 0.426 33 I N 6.827 126.948 120.570 -0.748 0.000 2.569 33 I HA 0.380 4.554 4.170 0.006 0.000 0.296 33 I C -1.205 174.514 176.117 -0.664 0.000 1.028 33 I CA -0.558 60.375 61.300 -0.612 0.000 1.082 33 I CB 1.871 39.486 38.000 -0.642 0.000 1.264 33 I HN 0.359 nan 8.210 nan 0.000 0.429 34 F N 4.088 123.971 119.950 -0.111 0.000 2.410 34 F HA 0.574 5.104 4.527 0.006 0.000 0.349 34 F C 0.900 176.655 175.800 -0.076 0.000 1.117 34 F CA -0.504 57.453 58.000 -0.072 0.000 1.104 34 F CB 1.190 40.179 39.000 -0.020 0.000 1.122 34 F HN 0.436 nan 8.300 nan 0.000 0.483 35 A N 2.975 125.772 122.820 -0.038 0.000 2.475 35 A HA 0.425 4.749 4.320 0.006 0.000 0.239 35 A C -0.094 177.471 177.584 -0.032 0.000 1.087 35 A CA -0.002 51.928 52.037 -0.177 0.000 0.779 35 A CB 0.083 18.593 19.000 -0.818 0.000 1.036 35 A HN 0.791 nan 8.150 nan 0.000 0.506 39 L N 0.307 121.511 121.223 -0.032 0.000 3.290 39 L HA -0.262 4.081 4.340 0.006 0.000 0.575 39 L C 1.699 178.579 176.870 0.016 0.000 1.005 39 L CA 0.104 54.964 54.840 0.034 0.000 1.235 39 L CB -0.167 41.905 42.059 0.022 0.000 1.196 39 L HN 0.255 nan 8.230 nan 0.000 0.640 40 V N 2.265 122.215 119.914 0.061 0.000 2.332 40 V HA -0.275 3.849 4.120 0.006 0.000 0.248 40 V C 1.934 178.032 176.094 0.006 0.000 1.055 40 V CA 2.208 64.526 62.300 0.030 0.000 1.038 40 V CB -0.404 31.439 31.823 0.034 0.000 0.651 40 V HN 0.836 nan 8.190 nan 0.000 0.450 41 D N -0.220 120.188 120.400 0.013 0.000 2.144 41 D HA -0.140 4.504 4.640 0.006 0.000 0.199 41 D C 2.409 178.708 176.300 -0.003 0.000 0.984 41 D CA 1.127 55.131 54.000 0.008 0.000 0.834 41 D CB -0.235 40.575 40.800 0.015 0.000 0.955 41 D HN 0.382 nan 8.370 nan 0.000 0.465 42 R N 0.342 120.835 120.500 -0.011 0.000 2.090 42 R HA -0.025 4.319 4.340 0.006 0.000 0.228 42 R C 2.375 178.648 176.300 -0.045 0.000 1.110 42 R CA 0.405 56.491 56.100 -0.024 0.000 0.973 42 R CB -0.209 30.076 30.300 -0.025 0.000 0.869 42 R HN 0.081 nan 8.270 nan 0.000 0.440 43 V N 1.451 121.325 119.914 -0.066 0.000 2.427 43 V HA -0.246 3.877 4.120 0.006 0.000 0.248 43 V C 2.402 178.481 176.094 -0.025 0.000 1.051 43 V CA 1.622 63.877 62.300 -0.075 0.000 1.048 43 V CB -0.409 31.356 31.823 -0.096 0.000 0.666 43 V HN 0.307 nan 8.190 nan 0.000 0.456 44 K N 0.398 120.791 120.400 -0.011 0.000 2.025 44 K HA -0.237 4.087 4.320 0.006 0.000 0.207 44 K C 2.361 178.960 176.600 -0.001 0.000 1.049 44 K CA 1.830 58.120 56.287 0.005 0.000 0.933 44 K CB -0.115 32.389 32.500 0.007 0.000 0.714 44 K HN 0.725 nan 8.250 nan 0.000 0.438 45 Q N 0.028 119.823 119.800 -0.008 0.000 2.123 45 Q HA -0.145 4.199 4.340 0.006 0.000 0.199 45 Q C 1.490 177.477 176.000 -0.022 0.000 0.966 45 Q CA 1.428 57.224 55.803 -0.011 0.000 0.845 45 Q CB -0.107 28.627 28.738 -0.007 0.000 0.907 45 Q HN 0.358 nan 8.270 nan 0.000 0.439 46 E N 0.914 121.097 120.200 -0.029 0.000 2.150 46 E HA -0.030 4.324 4.350 0.006 0.000 0.193 46 E C 1.266 177.826 176.600 -0.068 0.000 0.985 46 E CA 0.462 56.837 56.400 -0.041 0.000 0.814 46 E CB -0.197 29.478 29.700 -0.042 0.000 0.752 46 E HN 0.566 nan 8.360 nan 0.000 0.466 47 G N 1.582 110.346 108.800 -0.060 0.000 2.646 47 G HA2 -0.480 3.484 3.960 0.006 0.000 0.324 47 G HA3 -0.480 3.484 3.960 0.006 0.000 0.324 47 G C 0.840 175.555 174.900 -0.309 0.000 1.195 47 G CA 0.855 45.891 45.100 -0.107 0.000 0.976 47 G HN 0.375 nan 8.290 nan 0.000 0.546 48 E N 0.537 120.444 120.200 -0.488 0.000 2.268 48 E HA 0.143 4.497 4.350 0.006 0.000 0.195 48 E C 2.468 178.904 176.600 -0.275 0.000 0.995 48 E CA 0.862 56.857 56.400 -0.674 0.000 0.836 48 E CB -0.090 29.350 29.700 -0.433 0.000 0.763 48 E HN 0.459 nan 8.360 nan 0.000 0.491 49 L N 0.360 121.488 121.223 -0.158 0.000 2.592 49 L HA 0.117 4.461 4.340 0.006 0.000 0.227 49 L C 0.904 177.750 176.870 -0.040 0.000 1.127 49 L CA -0.385 54.411 54.840 -0.073 0.000 0.884 49 L CB 0.288 42.316 42.059 -0.052 0.000 1.065 49 L HN -0.069 nan 8.230 nan 0.000 0.457 50 S N 1.547 117.220 115.700 -0.045 0.000 2.516 50 S HA 0.126 4.600 4.470 0.006 0.000 0.282 50 S C -1.112 173.497 174.600 0.016 0.000 1.286 50 S CA -1.120 57.066 58.200 -0.023 0.000 1.066 50 S CB 0.718 63.896 63.200 -0.037 0.000 0.884 50 S HN 0.075 nan 8.310 nan 0.000 0.491 51 P HA 0.179 nan 4.420 nan 0.000 0.249 51 P C 0.058 177.436 177.300 0.130 0.000 1.229 51 P CA 0.015 63.166 63.100 0.086 0.000 0.788 51 P CB -0.228 31.538 31.700 0.110 0.000 1.072 52 A N 0.871 123.736 122.820 0.075 0.000 2.520 52 A HA 0.053 4.377 4.320 0.006 0.000 0.245 52 A C 0.983 178.627 177.584 0.099 0.000 1.072 52 A CA 0.318 52.411 52.037 0.094 0.000 0.761 52 A CB 0.023 18.886 19.000 -0.230 0.000 1.004 52 A HN -0.009 nan 8.150 nan 0.000 0.499 53 D N 0.944 121.424 120.400 0.135 0.000 2.566 53 D HA 0.156 4.800 4.640 0.006 0.000 0.253 53 D C -0.092 176.255 176.300 0.080 0.000 0.992 53 D CA 1.218 55.270 54.000 0.086 0.000 0.940 53 D CB 0.420 41.260 40.800 0.067 0.000 1.095 53 D HN 0.290 nan 8.370 nan 0.000 0.480 54 V N 2.074 122.048 119.914 0.100 0.000 2.577 54 V HA 0.359 4.483 4.120 0.006 0.000 0.303 54 V C -0.575 175.596 176.094 0.128 0.000 1.042 54 V CA -0.679 61.672 62.300 0.084 0.000 0.872 54 V CB 2.386 34.224 31.823 0.024 0.000 0.998 54 V HN -0.013 nan 8.190 nan 0.000 0.423 55 L N 5.715 127.018 121.223 0.133 0.000 2.298 55 L HA 0.599 4.943 4.340 0.006 0.000 0.284 55 L C -0.709 176.273 176.870 0.188 0.000 1.013 55 L CA -0.433 54.511 54.840 0.173 0.000 0.824 55 L CB 1.432 43.594 42.059 0.172 0.000 1.221 55 L HN 0.400 nan 8.230 nan 0.000 0.418 56 L N 3.979 125.320 121.223 0.198 0.000 2.255 56 L HA 0.444 4.788 4.340 0.006 0.000 0.289 56 L C 0.570 177.619 176.870 0.297 0.000 1.046 56 L CA -0.247 54.712 54.840 0.197 0.000 0.816 56 L CB 1.414 43.561 42.059 0.148 0.000 1.197 56 L HN 0.678 nan 8.230 nan 0.000 0.427 57 T N -0.774 113.901 114.554 0.202 0.000 2.948 57 T HA 0.500 4.854 4.350 0.006 0.000 0.285 57 T C 0.562 175.306 174.700 0.074 0.000 1.019 57 T CA -0.601 61.562 62.100 0.106 0.000 1.013 57 T CB 2.088 70.933 68.868 -0.038 0.000 1.117 57 T HN 0.325 nan 8.240 nan 0.000 0.533 58 V N -2.620 117.312 119.914 0.029 0.000 3.252 58 V HA 0.492 4.616 4.120 0.006 0.000 0.320 58 V C -0.516 175.675 176.094 0.160 0.000 1.459 58 V CA -0.150 62.234 62.300 0.140 0.000 1.095 58 V CB -0.598 31.407 31.823 0.303 0.000 0.997 58 V HN 0.994 nan 8.190 nan 0.000 0.469 59 D N -0.725 119.669 120.400 -0.009 0.000 2.937 59 D HA 0.338 4.982 4.640 0.006 0.000 0.215 59 D C 0.335 176.539 176.300 -0.161 0.000 1.274 59 D CA -0.499 53.486 54.000 -0.024 0.000 0.869 59 D CB 2.055 42.822 40.800 -0.055 0.000 1.675 59 D HN -0.031 nan 8.370 nan 0.000 0.538 60 I N 2.649 123.121 120.570 -0.164 0.000 2.335 60 I HA -0.145 4.029 4.170 0.006 0.000 0.251 60 I C 1.567 177.486 176.117 -0.330 0.000 1.129 60 I CA 1.680 62.793 61.300 -0.311 0.000 1.402 60 I CB -0.139 37.695 38.000 -0.277 0.000 1.069 60 I HN 0.434 nan 8.210 nan 0.000 0.424 61 S N 0.201 115.742 115.700 -0.264 0.000 2.383 61 S HA -0.185 4.289 4.470 0.006 0.000 0.227 61 S C 2.066 176.394 174.600 -0.453 0.000 1.026 61 S CA 1.292 59.269 58.200 -0.370 0.000 0.981 61 S CB -0.386 62.517 63.200 -0.495 0.000 0.818 61 S HN 0.420 nan 8.310 nan 0.000 0.472 62 R N 1.642 121.883 120.500 -0.432 0.000 2.081 62 R HA 0.004 4.348 4.340 0.006 0.000 0.235 62 R C 1.962 178.077 176.300 -0.308 0.000 1.131 62 R CA 1.279 57.139 56.100 -0.400 0.000 0.960 62 R CB -1.079 28.927 30.300 -0.491 0.000 0.856 62 R HN 0.237 nan 8.270 nan 0.000 0.436 63 V N 0.552 120.275 119.914 -0.318 0.000 2.282 63 V HA -0.307 3.816 4.120 0.006 0.000 0.249 63 V C 2.244 178.162 176.094 -0.294 0.000 1.057 63 V CA 2.002 64.119 62.300 -0.304 0.000 1.032 63 V CB -0.431 31.101 31.823 -0.485 0.000 0.645 63 V HN 0.330 nan 8.190 nan 0.000 0.447 64 M N -0.780 118.615 119.600 -0.343 0.000 2.254 64 M HA -0.092 4.392 4.480 0.006 0.000 0.265 64 M C 2.110 178.317 176.300 -0.156 0.000 1.066 64 M CA 1.260 56.415 55.300 -0.241 0.000 1.123 64 M CB -1.257 31.204 32.600 -0.232 0.000 1.388 64 M HN 0.525 nan 8.290 nan 0.000 0.425 65 E N 0.888 120.977 120.200 -0.185 0.000 2.058 65 E HA -0.200 4.154 4.350 0.006 0.000 0.194 65 E C 1.985 178.535 176.600 -0.083 0.000 0.997 65 E CA 1.374 57.693 56.400 -0.136 0.000 0.801 65 E CB -0.019 29.576 29.700 -0.174 0.000 0.746 65 E HN 0.475 nan 8.360 nan 0.000 0.450 66 I N 0.289 120.810 120.570 -0.082 0.000 2.202 66 I HA -0.241 3.933 4.170 0.006 0.000 0.242 66 I C 2.433 178.543 176.117 -0.012 0.000 1.091 66 I CA 0.673 61.953 61.300 -0.032 0.000 1.368 66 I CB -0.123 37.869 38.000 -0.014 0.000 1.058 66 I HN 0.051 nan 8.210 nan 0.000 0.410 67 V N 1.105 121.011 119.914 -0.013 0.000 2.358 67 V HA -0.234 3.890 4.120 0.006 0.000 0.246 67 V C 2.079 178.182 176.094 0.014 0.000 1.047 67 V CA 1.784 64.100 62.300 0.027 0.000 1.035 67 V CB -0.813 31.059 31.823 0.082 0.000 0.658 67 V HN 0.436 nan 8.190 nan 0.000 0.452 68 N N 0.794 119.489 118.700 -0.008 0.000 2.289 68 N HA -0.070 4.674 4.740 0.006 0.000 0.184 68 N C 1.567 177.076 175.510 -0.003 0.000 1.016 68 N CA 1.432 54.478 53.050 -0.006 0.000 0.872 68 N CB -0.368 38.108 38.487 -0.019 0.000 0.973 68 N HN 0.504 nan 8.380 nan 0.000 0.433 69 A N 0.286 123.103 122.820 -0.005 0.000 2.259 69 A HA 0.042 4.365 4.320 0.006 0.000 0.208 69 A C 0.320 177.910 177.584 0.009 0.000 1.201 69 A CA 0.308 52.346 52.037 0.001 0.000 0.824 69 A CB -0.287 18.712 19.000 -0.002 0.000 0.838 69 A HN 0.224 nan 8.150 nan 0.000 0.485 70 D N -1.918 118.488 120.400 0.009 0.000 2.800 70 D HA -0.160 4.484 4.640 0.006 0.000 0.232 70 D C 0.255 176.559 176.300 0.007 0.000 1.137 70 D CA 1.002 55.008 54.000 0.009 0.000 0.718 70 D CB -1.660 39.147 40.800 0.011 0.000 1.084 70 D HN 0.462 nan 8.370 nan 0.000 0.432 71 L N -1.529 119.700 121.223 0.010 0.000 2.640 71 L HA 0.531 4.874 4.340 0.006 0.000 0.230 71 L C 1.373 178.246 176.870 0.006 0.000 1.123 71 L CA 0.313 55.161 54.840 0.013 0.000 0.900 71 L CB 0.036 42.105 42.059 0.017 0.000 1.146 71 L HN 0.256 nan 8.230 nan 0.000 0.484 72 A N 0.478 123.304 122.820 0.010 0.000 2.312 72 A HA 0.764 5.088 4.320 0.006 0.000 0.310 72 A C -0.686 176.897 177.584 -0.001 0.000 1.139 72 A CA -0.413 51.639 52.037 0.025 0.000 0.886 72 A CB 1.135 20.172 19.000 0.063 0.000 1.350 72 A HN 0.235 nan 8.150 nan 0.000 0.479 73 Q N -0.273 119.539 119.800 0.021 0.000 2.456 73 Q HA 0.592 4.936 4.340 0.006 0.000 0.283 73 Q C -1.473 174.557 176.000 0.049 0.000 1.084 73 Q CA -1.010 54.798 55.803 0.009 0.000 0.801 73 Q CB 1.504 30.231 28.738 -0.018 0.000 1.434 73 Q HN 0.506 nan 8.270 nan 0.000 0.419 74 K N 1.306 121.727 120.400 0.034 0.000 2.322 74 K HA 0.334 4.658 4.320 0.006 0.000 0.283 74 K C -0.605 176.047 176.600 0.086 0.000 1.042 74 K CA -0.259 56.059 56.287 0.052 0.000 0.958 74 K CB 0.602 33.114 32.500 0.019 0.000 0.984 74 K HN 0.429 nan 8.250 nan 0.000 0.473 75 I N 2.889 123.560 120.570 0.168 0.000 2.410 75 I HA 0.110 4.284 4.170 0.006 0.000 0.286 75 I C -0.614 175.583 176.117 0.133 0.000 1.009 75 I CA -0.717 60.667 61.300 0.139 0.000 1.111 75 I CB 1.381 39.459 38.000 0.130 0.000 1.262 75 I HN 0.572 nan 8.210 nan 0.000 0.443 76 D N 4.806 125.238 120.400 0.052 0.000 2.454 76 D HA 0.314 4.958 4.640 0.006 0.000 0.225 76 D C -0.645 175.654 176.300 -0.002 0.000 1.081 76 D CA 0.092 54.112 54.000 0.034 0.000 0.864 76 D CB 1.034 41.847 40.800 0.021 0.000 1.040 76 D HN 0.425 nan 8.370 nan 0.000 0.517 77 S N 3.107 118.793 115.700 -0.022 0.000 2.594 77 S HA 0.325 4.798 4.470 0.006 0.000 0.296 77 S C 0.792 175.370 174.600 -0.035 0.000 1.124 77 S CA -0.733 57.438 58.200 -0.050 0.000 1.011 77 S CB 1.024 64.155 63.200 -0.115 0.000 1.016 77 S HN 0.310 nan 8.310 nan 0.000 0.485 78 K N 3.127 123.512 120.400 -0.024 0.000 2.148 78 K HA -0.002 4.322 4.320 0.006 0.000 0.204 78 K C 1.730 178.318 176.600 -0.021 0.000 1.050 78 K CA 1.280 57.557 56.287 -0.017 0.000 0.942 78 K CB -0.391 32.102 32.500 -0.011 0.000 0.724 78 K HN 0.410 nan 8.250 nan 0.000 0.446 79 V N 1.553 121.448 119.914 -0.031 0.000 2.307 79 V HA -0.193 3.930 4.120 0.006 0.000 0.245 79 V C 2.127 178.195 176.094 -0.043 0.000 1.045 79 V CA 1.551 63.832 62.300 -0.032 0.000 1.024 79 V CB -0.477 31.328 31.823 -0.031 0.000 0.651 79 V HN 0.246 nan 8.190 nan 0.000 0.449 80 L N -0.134 121.041 121.223 -0.080 0.000 2.093 80 L HA -0.190 4.154 4.340 0.006 0.000 0.208 80 L C 2.576 179.441 176.870 -0.009 0.000 1.085 80 L CA 1.862 56.645 54.840 -0.094 0.000 0.755 80 L CB -0.592 41.304 42.059 -0.272 0.000 0.904 80 L HN 0.444 nan 8.230 nan 0.000 0.435 81 E N 0.807 121.006 120.200 -0.003 0.000 2.077 81 E HA -0.282 4.072 4.350 0.006 0.000 0.193 81 E C 2.248 178.855 176.600 0.011 0.000 0.989 81 E CA 1.351 57.760 56.400 0.015 0.000 0.800 81 E CB 0.113 29.816 29.700 0.005 0.000 0.746 81 E HN 0.310 nan 8.360 nan 0.000 0.452 82 K N -0.172 120.229 120.400 0.002 0.000 2.103 82 K HA -0.101 4.223 4.320 0.006 0.000 0.204 82 K C 1.731 178.338 176.600 0.011 0.000 1.052 82 K CA 1.318 57.606 56.287 0.003 0.000 0.945 82 K CB 0.119 32.616 32.500 -0.004 0.000 0.722 82 K HN 0.066 nan 8.250 nan 0.000 0.443 83 N N 0.334 119.041 118.700 0.011 0.000 2.336 83 N HA 0.050 4.794 4.740 0.006 0.000 0.177 83 N C 0.211 175.751 175.510 0.049 0.000 1.018 83 N CA 0.662 53.723 53.050 0.018 0.000 0.878 83 N CB 0.351 38.839 38.487 0.002 0.000 0.997 83 N HN 0.136 nan 8.380 nan 0.000 0.433 84 I N 2.452 123.063 120.570 0.070 0.000 2.312 84 I HA 0.272 4.446 4.170 0.006 0.000 0.290 84 I C -2.324 173.868 176.117 0.126 0.000 1.008 84 I CA -2.116 59.261 61.300 0.129 0.000 1.226 84 I CB 1.697 39.796 38.000 0.166 0.000 1.371 84 I HN -0.252 nan 8.210 nan 0.000 0.468 85 P HA -0.025 nan 4.420 nan 0.000 0.266 85 P C 0.569 177.864 177.300 -0.008 0.000 1.193 85 P CA 0.065 63.209 63.100 0.073 0.000 0.770 85 P CB 0.849 32.611 31.700 0.104 0.000 0.836 86 A N 3.382 126.155 122.820 -0.078 0.000 1.978 86 A HA -0.257 4.066 4.320 0.006 0.000 0.220 86 A C 1.937 179.409 177.584 -0.187 0.000 1.170 86 A CA 1.936 53.904 52.037 -0.115 0.000 0.636 86 A CB -1.198 17.739 19.000 -0.106 0.000 0.810 86 A HN 0.754 nan 8.150 nan 0.000 0.448 87 Q N -2.241 117.370 119.800 -0.316 0.000 2.436 87 Q HA -0.013 4.331 4.340 0.006 0.000 0.209 87 Q C 0.388 176.142 176.000 -0.411 0.000 0.965 87 Q CA 1.069 56.613 55.803 -0.432 0.000 0.910 87 Q CB -0.284 28.075 28.738 -0.632 0.000 0.980 87 Q HN 0.540 nan 8.270 nan 0.000 0.491 88 F N 1.452 121.421 119.950 0.033 0.000 2.668 88 F HA 0.375 4.906 4.527 0.006 0.000 0.301 88 F C 0.173 176.010 175.800 0.061 0.000 1.106 88 F CA -0.691 57.374 58.000 0.109 0.000 1.289 88 F CB 0.436 39.489 39.000 0.087 0.000 1.006 88 F HN 0.067 nan 8.300 nan 0.000 0.535 89 R N -1.613 118.806 120.500 -0.136 0.000 2.764 89 R HA 0.423 4.767 4.340 0.006 0.000 0.270 89 R C -1.420 174.138 176.300 -1.236 0.000 1.014 89 R CA -0.994 54.664 56.100 -0.737 0.000 0.904 89 R CB 0.896 31.013 30.300 -0.306 0.000 1.236 89 R HN -0.168 nan 8.270 nan 0.000 0.466 90 D N 0.815 119.992 120.400 -2.038 0.000 2.458 90 D HA -0.039 4.605 4.640 0.006 0.000 0.243 90 D C 1.060 176.949 176.300 -0.684 0.000 1.146 90 D CA 0.472 53.579 54.000 -1.488 0.000 0.877 90 D CB 1.378 41.208 40.800 -1.616 0.000 1.176 90 D HN 0.620 nan 8.370 nan 0.000 0.461 91 S N 2.907 118.375 115.700 -0.386 0.000 2.419 91 S HA -0.193 4.281 4.470 0.006 0.000 0.233 91 S C 1.358 175.843 174.600 -0.192 0.000 1.016 91 S CA 0.733 58.798 58.200 -0.225 0.000 0.974 91 S CB -0.197 62.923 63.200 -0.133 0.000 0.786 91 S HN 0.677 nan 8.310 nan 0.000 0.492 92 N N 0.801 119.373 118.700 -0.214 0.000 2.276 92 N HA 0.004 4.748 4.740 0.006 0.000 0.212 92 N C -0.899 174.501 175.510 -0.183 0.000 1.127 92 N CA 0.515 53.474 53.050 -0.151 0.000 0.834 92 N CB -0.024 38.407 38.487 -0.093 0.000 1.014 92 N HN 0.121 nan 8.380 nan 0.000 0.491 93 D N 0.458 120.674 120.400 -0.307 0.000 3.041 93 D HA -0.186 4.458 4.640 0.006 0.000 0.220 93 D C 0.406 176.552 176.300 -0.255 0.000 1.157 93 D CA 0.747 54.596 54.000 -0.252 0.000 0.876 93 D CB -1.159 39.639 40.800 -0.004 0.000 1.107 93 D HN 0.590 nan 8.370 nan 0.000 0.422 94 Q N -1.019 118.560 119.800 -0.368 0.000 2.319 94 Q HA 0.119 4.463 4.340 0.006 0.000 0.209 94 Q C 0.741 176.675 176.000 -0.111 0.000 0.884 94 Q CA 0.351 56.073 55.803 -0.136 0.000 0.938 94 Q CB 0.905 29.639 28.738 -0.006 0.000 1.098 94 Q HN 0.604 nan 8.270 nan 0.000 0.517 95 W N -1.220 119.731 121.300 -0.581 0.000 3.167 95 W HA 0.590 5.254 4.660 0.006 0.000 0.324 95 W C -2.174 173.786 176.519 -0.931 0.000 1.230 95 W CA -0.988 56.071 57.345 -0.477 0.000 1.184 95 W CB 0.538 29.873 29.460 -0.207 0.000 1.414 95 W HN -0.237 nan 8.180 nan 0.000 0.551 96 F N 1.448 121.616 119.950 0.363 0.000 2.585 96 F HA 0.543 5.074 4.527 0.007 0.000 0.319 96 F C 0.769 176.756 175.800 0.312 0.000 1.165 96 F CA -0.814 57.306 58.000 0.200 0.000 0.949 96 F CB 1.984 41.028 39.000 0.073 0.000 1.218 96 F HN 0.533 nan 8.300 nan 0.000 0.453 97 G N 2.640 111.721 108.800 0.470 0.000 2.432 97 G HA2 0.465 4.429 3.960 0.006 0.000 0.257 97 G HA3 0.465 4.429 3.960 0.006 0.000 0.257 97 G C 0.271 175.254 174.900 0.138 0.000 1.238 97 G CA -0.311 44.968 45.100 0.298 0.000 0.838 97 G HN 0.783 nan 8.290 nan 0.000 0.547 98 L N 0.824 122.035 121.223 -0.020 0.000 2.653 98 L HA 0.272 4.616 4.340 0.006 0.000 0.230 98 L C 1.360 178.003 176.870 -0.379 0.000 1.055 98 L CA 0.618 55.362 54.840 -0.161 0.000 0.880 98 L CB 0.394 42.338 42.059 -0.191 0.000 1.195 98 L HN 0.715 nan 8.230 nan 0.000 0.492 99 T N -2.859 111.459 114.554 -0.393 0.000 2.864 99 T HA 0.536 4.890 4.350 0.006 0.000 0.299 99 T C -0.316 174.219 174.700 -0.276 0.000 1.166 99 T CA -0.506 61.366 62.100 -0.381 0.000 1.007 99 T CB 2.263 70.843 68.868 -0.480 0.000 1.219 99 T HN 0.032 nan 8.240 nan 0.000 0.506 100 T N -0.634 113.798 114.554 -0.203 0.000 2.940 100 T HA 0.875 5.229 4.350 0.006 0.000 0.288 100 T C -0.646 174.144 174.700 0.150 0.000 1.033 100 T CA -1.080 60.972 62.100 -0.081 0.000 1.033 100 T CB 1.485 70.257 68.868 -0.159 0.000 1.079 100 T HN 1.102 nan 8.240 nan 0.000 0.496 101 R N 0.368 120.987 120.500 0.198 0.000 2.707 101 R HA 0.772 5.116 4.340 0.006 0.000 0.272 101 R C -1.577 174.906 176.300 0.305 0.000 1.011 101 R CA -1.091 55.218 56.100 0.349 0.000 0.893 101 R CB 1.442 31.936 30.300 0.324 0.000 1.233 101 R HN 0.871 nan 8.270 nan 0.000 0.464 102 A N 1.999 125.048 122.820 0.381 0.000 2.317 102 A HA 0.582 4.906 4.320 0.006 0.000 0.327 102 A C -0.404 177.274 177.584 0.156 0.000 1.178 102 A CA -0.868 51.321 52.037 0.253 0.000 0.817 102 A CB 0.977 20.111 19.000 0.224 0.000 1.189 102 A HN 0.705 nan 8.150 nan 0.000 0.489 103 R N 1.947 122.560 120.500 0.188 0.000 2.235 103 R HA 0.452 4.796 4.340 0.006 0.000 0.338 103 R C -0.192 176.200 176.300 0.153 0.000 1.087 103 R CA -0.199 55.998 56.100 0.162 0.000 0.948 103 R CB 0.190 30.633 30.300 0.239 0.000 1.099 103 R HN 0.743 nan 8.270 nan 0.000 0.483 104 V N 1.908 121.764 119.914 -0.097 0.000 3.302 104 V HA 0.610 4.734 4.120 0.006 0.000 0.316 104 V C 0.111 175.972 176.094 -0.388 0.000 1.111 104 V CA -0.948 61.143 62.300 -0.349 0.000 1.029 104 V CB 1.586 32.950 31.823 -0.767 0.000 1.170 104 V HN 0.557 nan 8.190 nan 0.000 0.452 105 I N 1.343 121.612 120.570 -0.500 0.000 2.355 105 I HA 0.416 4.590 4.170 0.006 0.000 0.288 105 I C -1.060 174.732 176.117 -0.541 0.000 0.999 105 I CA -0.337 60.744 61.300 -0.365 0.000 1.163 105 I CB 1.124 38.991 38.000 -0.222 0.000 1.316 105 I HN 0.619 nan 8.210 nan 0.000 0.454 106 Y N 4.218 124.403 120.300 -0.191 0.000 2.304 106 Y HA 0.413 4.967 4.550 0.006 0.000 0.328 106 Y C 0.978 176.745 175.900 -0.222 0.000 1.123 106 Y CA -0.423 57.536 58.100 -0.235 0.000 1.218 106 Y CB 1.568 39.938 38.460 -0.149 0.000 1.207 106 Y HN 0.503 nan 8.280 nan 0.000 0.495 107 T N -1.437 113.039 114.554 -0.130 0.000 2.916 107 T HA 0.367 4.721 4.350 0.006 0.000 0.292 107 T C -0.308 174.270 174.700 -0.204 0.000 1.055 107 T CA -1.211 60.715 62.100 -0.289 0.000 1.009 107 T CB 1.575 70.193 68.868 -0.417 0.000 1.118 107 T HN 0.533 nan 8.240 nan 0.000 0.497 108 S N 0.727 116.277 115.700 -0.252 0.000 2.525 108 S HA 0.102 4.576 4.470 0.006 0.000 0.285 108 S C 1.406 175.930 174.600 -0.125 0.000 1.283 108 S CA -0.422 57.686 58.200 -0.152 0.000 1.072 108 S CB 0.288 63.398 63.200 -0.149 0.000 0.867 108 S HN 0.885 nan 8.310 nan 0.000 0.492 109 K N 3.490 123.849 120.400 -0.068 0.000 2.032 109 K HA -0.165 4.159 4.320 0.006 0.000 0.209 109 K C 0.827 177.399 176.600 -0.046 0.000 1.048 109 K CA 2.130 58.389 56.287 -0.046 0.000 0.927 109 K CB -0.153 32.342 32.500 -0.009 0.000 0.712 109 K HN 0.678 nan 8.250 nan 0.000 0.441 110 D N -0.287 120.090 120.400 -0.040 0.000 2.162 110 D HA -0.047 4.597 4.640 0.006 0.000 0.203 110 D C 1.685 177.964 176.300 -0.036 0.000 0.967 110 D CA 1.006 54.988 54.000 -0.029 0.000 0.840 110 D CB 0.129 40.917 40.800 -0.020 0.000 0.972 110 D HN 0.251 nan 8.370 nan 0.000 0.482 111 R N -0.291 120.175 120.500 -0.056 0.000 2.334 111 R HA 0.194 4.538 4.340 0.006 0.000 0.212 111 R C 1.172 177.431 176.300 -0.067 0.000 0.897 111 R CA 0.090 56.161 56.100 -0.049 0.000 1.056 111 R CB 1.314 31.588 30.300 -0.043 0.000 1.046 111 R HN 0.035 nan 8.270 nan 0.000 0.513 112 V N -1.308 118.536 119.914 -0.117 0.000 3.177 112 V HA 0.309 4.433 4.120 0.006 0.000 0.219 112 V C 0.930 176.962 176.094 -0.103 0.000 1.344 112 V CA 0.547 62.762 62.300 -0.141 0.000 1.324 112 V CB 0.627 32.222 31.823 -0.380 0.000 1.165 112 V HN 0.499 nan 8.190 nan 0.000 0.510 113 G N 1.108 109.838 108.800 -0.117 0.000 2.632 113 G HA2 -0.263 3.701 3.960 0.006 0.000 0.224 113 G HA3 -0.263 3.701 3.960 0.006 0.000 0.224 113 G C -0.265 174.558 174.900 -0.129 0.000 1.341 113 G CA 0.214 45.260 45.100 -0.091 0.000 0.880 113 G HN 0.488 nan 8.290 nan 0.000 0.566 114 K N -0.231 120.109 120.400 -0.101 0.000 2.270 114 K HA 0.519 4.843 4.320 0.006 0.000 0.276 114 K C 0.793 177.311 176.600 -0.136 0.000 1.023 114 K CA -0.510 55.702 56.287 -0.126 0.000 0.955 114 K CB 0.180 32.634 32.500 -0.076 0.000 0.975 114 K HN 0.446 nan 8.250 nan 0.000 0.471 115 L N 5.874 126.968 121.223 -0.214 0.000 2.417 115 L HA 0.263 4.607 4.340 0.006 0.000 0.268 115 L C -1.626 175.198 176.870 -0.077 0.000 1.158 115 L CA -1.889 52.800 54.840 -0.250 0.000 0.819 115 L CB 0.444 42.176 42.059 -0.545 0.000 1.112 115 L HN 0.652 nan 8.230 nan 0.000 0.458 116 P HA 0.155 nan 4.420 nan 0.000 0.274 116 P C -0.772 176.592 177.300 0.106 0.000 1.237 116 P CA -0.566 62.581 63.100 0.080 0.000 0.793 116 P CB 0.842 32.615 31.700 0.121 0.000 0.977 117 A N 1.090 123.960 122.820 0.083 0.000 2.565 117 A HA 0.385 4.709 4.320 0.006 0.000 0.237 117 A C 1.459 179.100 177.584 0.096 0.000 1.053 117 A CA 0.933 53.021 52.037 0.085 0.000 0.755 117 A CB -1.422 17.617 19.000 0.066 0.000 0.980 117 A HN 0.953 nan 8.150 nan 0.000 0.506 118 G N 0.880 109.735 108.800 0.093 0.000 2.213 118 G HA2 -0.223 3.741 3.960 0.006 0.000 0.236 118 G HA3 -0.223 3.741 3.960 0.006 0.000 0.236 118 G C 0.189 175.133 174.900 0.075 0.000 0.991 118 G CA 0.170 45.311 45.100 0.069 0.000 0.629 118 G HN 1.160 nan 8.290 nan 0.000 0.517 119 F N 2.585 122.522 119.950 -0.022 0.000 2.529 119 F HA 0.505 5.035 4.527 0.006 0.000 0.365 119 F C 0.472 176.211 175.800 -0.101 0.000 1.102 119 F CA 0.420 58.390 58.000 -0.050 0.000 1.271 119 F CB 0.690 39.655 39.000 -0.058 0.000 1.120 119 F HN 0.105 nan 8.300 nan 0.000 0.579 120 D N 3.982 124.184 120.400 -0.330 0.000 2.433 120 D HA 0.098 4.742 4.640 0.006 0.000 0.236 120 D C 0.602 176.769 176.300 -0.221 0.000 1.026 120 D CA -0.383 53.498 54.000 -0.198 0.000 0.884 120 D CB 1.226 41.943 40.800 -0.137 0.000 1.384 120 D HN 0.514 nan 8.370 nan 0.000 0.477 121 Y N 1.149 121.456 120.300 0.011 0.000 2.132 121 Y HA -0.259 4.296 4.550 0.007 0.000 0.280 121 Y C 2.308 178.195 175.900 -0.022 0.000 1.193 121 Y CA 1.140 59.254 58.100 0.024 0.000 1.157 121 Y CB -0.426 38.006 38.460 -0.046 0.000 0.966 121 Y HN 0.368 nan 8.280 nan 0.000 0.511 122 L N -0.261 120.934 121.223 -0.046 0.000 2.127 122 L HA -0.266 4.078 4.340 0.006 0.000 0.211 122 L C 1.904 178.780 176.870 0.010 0.000 1.089 122 L CA 1.310 56.110 54.840 -0.066 0.000 0.757 122 L CB -0.529 41.416 42.059 -0.189 0.000 0.899 122 L HN 0.300 nan 8.230 nan 0.000 0.434 123 D N 0.156 120.417 120.400 -0.232 0.000 2.218 123 D HA -0.142 4.502 4.640 0.006 0.000 0.204 123 D C 2.270 178.446 176.300 -0.206 0.000 0.976 123 D CA 1.075 54.865 54.000 -0.350 0.000 0.853 123 D CB -0.022 40.148 40.800 -1.050 0.000 0.939 123 D HN 0.379 nan 8.370 nan 0.000 0.481 124 L N 0.524 121.668 121.223 -0.131 0.000 2.450 124 L HA -0.082 4.262 4.340 0.006 0.000 0.224 124 L C 2.200 179.087 176.870 0.028 0.000 1.149 124 L CA 0.479 55.239 54.840 -0.133 0.000 0.816 124 L CB -0.245 41.843 42.059 0.049 0.000 0.932 124 L HN -0.047 nan 8.230 nan 0.000 0.449 125 A N -0.679 122.209 122.820 0.114 0.000 2.275 125 A HA 0.066 4.390 4.320 0.006 0.000 0.212 125 A C 0.895 178.524 177.584 0.075 0.000 1.201 125 A CA -0.050 52.013 52.037 0.044 0.000 0.843 125 A CB -0.062 18.970 19.000 0.053 0.000 0.873 125 A HN 0.187 nan 8.150 nan 0.000 0.492 126 K N 0.509 121.000 120.400 0.152 0.000 2.295 126 K HA 0.227 4.551 4.320 0.006 0.000 0.270 126 K C -1.870 174.773 176.600 0.072 0.000 1.011 126 K CA -1.725 54.630 56.287 0.114 0.000 0.953 126 K CB 0.657 33.239 32.500 0.137 0.000 0.956 126 K HN -0.074 nan 8.250 nan 0.000 0.477 127 P HA -0.237 nan 4.420 nan 0.000 0.219 127 P C 0.723 177.965 177.300 -0.096 0.000 1.146 127 P CA 1.239 64.314 63.100 -0.042 0.000 0.808 127 P CB 0.105 31.776 31.700 -0.049 0.000 0.779 128 E N -0.860 119.211 120.200 -0.214 0.000 2.409 128 E HA -0.181 4.173 4.350 0.006 0.000 0.198 128 E C 0.683 177.008 176.600 -0.459 0.000 1.024 128 E CA 1.038 57.224 56.400 -0.357 0.000 0.861 128 E CB -0.941 28.475 29.700 -0.474 0.000 0.788 128 E HN 0.406 nan 8.360 nan 0.000 0.521 129 Y N 1.383 121.660 120.300 -0.040 0.000 2.493 129 Y HA 0.205 4.759 4.550 0.006 0.000 0.275 129 Y C 0.892 176.781 175.900 -0.019 0.000 1.183 129 Y CA -0.507 57.556 58.100 -0.062 0.000 1.258 129 Y CB 0.215 38.562 38.460 -0.188 0.000 1.108 129 Y HN -0.158 nan 8.280 nan 0.000 0.521 130 K N 0.867 121.303 120.400 0.059 0.000 2.511 130 K HA 0.112 4.436 4.320 0.006 0.000 0.280 130 K C 1.242 177.883 176.600 0.069 0.000 1.008 130 K CA 1.221 57.535 56.287 0.045 0.000 1.050 130 K CB -0.044 32.457 32.500 0.002 0.000 0.889 130 K HN 0.565 nan 8.250 nan 0.000 0.484 131 G N 3.554 112.401 108.800 0.078 0.000 2.162 131 G HA2 -0.293 3.671 3.960 0.006 0.000 0.260 131 G HA3 -0.293 3.671 3.960 0.006 0.000 0.260 131 G C 0.475 175.447 174.900 0.121 0.000 0.976 131 G CA 0.715 45.870 45.100 0.093 0.000 0.655 131 G HN 0.729 nan 8.290 nan 0.000 0.533 132 K N -0.767 119.731 120.400 0.164 0.000 2.402 132 K HA 0.415 4.739 4.320 0.006 0.000 0.204 132 K C 0.286 177.050 176.600 0.274 0.000 1.056 132 K CA 0.174 56.605 56.287 0.241 0.000 1.069 132 K CB 1.574 34.299 32.500 0.376 0.000 0.888 132 K HN 0.252 nan 8.250 nan 0.000 0.546 133 V N 1.161 121.189 119.914 0.189 0.000 2.513 133 V HA 0.278 4.402 4.120 0.006 0.000 0.299 133 V C -0.370 175.801 176.094 0.129 0.000 1.035 133 V CA -0.961 61.446 62.300 0.179 0.000 0.889 133 V CB 1.757 33.655 31.823 0.125 0.000 0.988 133 V HN 0.112 nan 8.190 nan 0.000 0.440 134 C N 4.474 123.851 119.300 0.129 0.000 2.408 134 C HA 0.867 5.330 4.460 0.006 0.000 0.321 134 C C -0.166 174.903 174.990 0.132 0.000 1.245 134 C CA -0.400 58.671 59.018 0.088 0.000 1.523 134 C CB 1.166 28.928 27.740 0.036 0.000 2.178 134 C HN 0.713 nan 8.230 nan 0.000 0.488 135 V N 4.418 124.422 119.914 0.150 0.000 2.888 135 V HA 0.555 4.679 4.120 0.006 0.000 0.309 135 V C 0.053 176.254 176.094 0.178 0.000 1.114 135 V CA -0.926 61.493 62.300 0.199 0.000 0.940 135 V CB 1.880 33.894 31.823 0.319 0.000 1.021 135 V HN 0.981 nan 8.190 nan 0.000 0.426 136 R N 1.433 122.020 120.500 0.146 0.000 2.893 136 R HA 0.340 4.684 4.340 0.006 0.000 0.279 136 R C 0.594 176.996 176.300 0.169 0.000 1.076 136 R CA 0.032 56.205 56.100 0.122 0.000 1.203 136 R CB 0.243 30.603 30.300 0.099 0.000 1.137 136 R HN 0.691 nan 8.270 nan 0.000 0.541 137 S N -0.485 115.298 115.700 0.138 0.000 2.715 137 S HA -0.061 4.413 4.470 0.006 0.000 0.318 137 S C 1.516 176.197 174.600 0.135 0.000 1.242 137 S CA 0.327 58.624 58.200 0.163 0.000 1.044 137 S CB 0.080 63.343 63.200 0.105 0.000 0.760 137 S HN 0.708 nan 8.310 nan 0.000 0.501 138 G N 4.298 113.200 108.800 0.171 0.000 2.470 138 G HA2 -0.139 3.824 3.960 0.006 0.000 0.220 138 G HA3 -0.139 3.824 3.960 0.006 0.000 0.220 138 G C 1.223 176.115 174.900 -0.014 0.000 1.121 138 G CA 0.448 45.472 45.100 -0.127 0.000 0.766 138 G HN 0.799 nan 8.290 nan 0.000 0.553 139 K N -0.026 120.397 120.400 0.038 0.000 2.426 139 K HA 0.044 4.367 4.320 0.006 0.000 0.193 139 K C 0.636 177.244 176.600 0.013 0.000 1.028 139 K CA -0.358 55.943 56.287 0.022 0.000 1.047 139 K CB 0.104 32.635 32.500 0.051 0.000 0.821 139 K HN 0.270 nan 8.250 nan 0.000 0.513 140 N N 0.520 119.223 118.700 0.004 0.000 2.458 140 N HA -0.052 4.692 4.740 0.006 0.000 0.258 140 N C 0.484 175.968 175.510 -0.044 0.000 1.219 140 N CA 0.188 53.227 53.050 -0.018 0.000 0.902 140 N CB 0.894 39.380 38.487 -0.001 0.000 1.076 140 N HN -0.158 nan 8.380 nan 0.000 0.455 141 S N 2.228 117.899 115.700 -0.049 0.000 2.423 141 S HA -0.106 4.368 4.470 0.006 0.000 0.231 141 S C 1.082 175.721 174.600 0.065 0.000 1.014 141 S CA 0.686 58.924 58.200 0.064 0.000 0.965 141 S CB -0.407 62.795 63.200 0.003 0.000 0.785 141 S HN 0.589 nan 8.310 nan 0.000 0.495 142 Y N 2.574 122.895 120.300 0.035 0.000 2.165 142 Y HA -0.072 4.483 4.550 0.008 0.000 0.286 142 Y C 2.344 178.141 175.900 -0.172 0.000 1.155 142 Y CA 0.280 58.388 58.100 0.013 0.000 1.164 142 Y CB -0.976 37.533 38.460 0.082 0.000 0.978 142 Y HN 0.236 nan 8.280 nan 0.000 0.513 143 N N -0.234 118.383 118.700 -0.139 0.000 2.106 143 N HA -0.121 4.623 4.740 0.006 0.000 0.188 143 N C 2.071 176.928 175.510 -1.088 0.000 1.029 143 N CA 1.403 54.059 53.050 -0.657 0.000 0.848 143 N CB -0.722 37.448 38.487 -0.528 0.000 1.007 143 N HN 0.167 nan 8.380 nan 0.000 0.423 144 V N 0.912 120.489 119.914 -0.561 0.000 2.407 144 V HA -0.160 3.964 4.120 0.006 0.000 0.248 144 V C 2.225 178.095 176.094 -0.373 0.000 1.055 144 V CA 1.500 63.510 62.300 -0.484 0.000 1.049 144 V CB -0.633 30.839 31.823 -0.585 0.000 0.662 144 V HN 0.255 nan 8.190 nan 0.000 0.455 145 S N -0.024 115.597 115.700 -0.133 0.000 2.402 145 S HA -0.127 4.346 4.470 0.006 0.000 0.229 145 S C 1.859 176.320 174.600 -0.232 0.000 1.021 145 S CA 1.475 59.684 58.200 0.014 0.000 0.974 145 S CB -0.340 62.982 63.200 0.203 0.000 0.800 145 S HN 0.479 nan 8.310 nan 0.000 0.484 146 L N 1.530 122.386 121.223 -0.612 0.000 2.012 146 L HA -0.025 4.319 4.340 0.006 0.000 0.210 146 L C 1.779 178.381 176.870 -0.447 0.000 1.073 146 L CA 1.839 56.092 54.840 -0.978 0.000 0.748 146 L CB -0.919 40.568 42.059 -0.953 0.000 0.891 146 L HN 0.357 nan 8.230 nan 0.000 0.431 147 F N -0.456 119.335 119.950 -0.265 0.000 2.216 147 F HA -0.167 4.363 4.527 0.005 0.000 0.300 147 F C 2.473 178.179 175.800 -0.157 0.000 1.085 147 F CA 0.354 58.254 58.000 -0.167 0.000 1.326 147 F CB -0.718 38.205 39.000 -0.128 0.000 1.027 147 F HN 0.266 nan 8.300 nan 0.000 0.497 148 A N 0.628 123.435 122.820 -0.022 0.000 1.902 148 A HA -0.104 4.220 4.320 0.006 0.000 0.217 148 A C 2.408 179.936 177.584 -0.093 0.000 1.181 148 A CA 1.614 53.625 52.037 -0.043 0.000 0.623 148 A CB -1.108 17.886 19.000 -0.011 0.000 0.818 148 A HN 0.320 nan 8.150 nan 0.000 0.443 149 A N -0.432 122.316 122.820 -0.120 0.000 1.902 149 A HA -0.147 4.176 4.320 0.006 0.000 0.217 149 A C 2.251 179.625 177.584 -0.350 0.000 1.181 149 A CA 1.859 53.765 52.037 -0.218 0.000 0.623 149 A CB -0.575 18.395 19.000 -0.050 0.000 0.818 149 A HN 0.544 nan 8.150 nan 0.000 0.443 150 M N -0.760 118.753 119.600 -0.144 0.000 2.159 150 M HA -0.096 4.388 4.480 0.006 0.000 0.263 150 M C 2.038 178.312 176.300 -0.044 0.000 1.063 150 M CA 1.418 56.704 55.300 -0.023 0.000 1.110 150 M CB -0.533 32.114 32.600 0.079 0.000 1.374 150 M HN 0.392 nan 8.290 nan 0.000 0.411 151 I N -0.066 120.471 120.570 -0.056 0.000 2.226 151 I HA -0.269 3.904 4.170 0.006 0.000 0.245 151 I C 2.446 178.483 176.117 -0.134 0.000 1.100 151 I CA 1.261 62.533 61.300 -0.046 0.000 1.374 151 I CB -0.373 37.609 38.000 -0.030 0.000 1.057 151 I HN 0.279 nan 8.210 nan 0.000 0.413 152 E N 0.552 120.597 120.200 -0.258 0.000 2.085 152 E HA -0.254 4.099 4.350 0.006 0.000 0.194 152 E C 2.158 178.540 176.600 -0.363 0.000 0.994 152 E CA 1.654 57.862 56.400 -0.320 0.000 0.801 152 E CB -0.029 29.413 29.700 -0.430 0.000 0.743 152 E HN 0.488 nan 8.360 nan 0.000 0.453 153 H N -2.027 116.770 119.070 -0.456 0.000 2.436 153 H HA 0.016 4.577 4.556 0.007 0.000 0.294 153 H C 0.982 175.914 175.328 -0.661 0.000 1.048 153 H CA 1.389 56.947 56.048 -0.816 0.000 1.353 153 H CB 0.080 28.855 29.762 -1.646 0.000 1.414 153 H HN 0.392 nan 8.280 nan 0.000 0.536 154 Y N -0.920 119.387 120.300 0.011 0.000 2.448 154 Y HA 0.352 4.905 4.550 0.006 0.000 0.257 154 Y C 1.316 177.218 175.900 0.003 0.000 1.089 154 Y CA -0.014 58.095 58.100 0.015 0.000 1.245 154 Y CB 1.389 39.852 38.460 0.004 0.000 1.282 154 Y HN 0.250 nan 8.280 nan 0.000 0.529 155 G N 1.886 110.749 108.800 0.104 0.000 2.795 155 G HA2 -0.271 3.693 3.960 0.006 0.000 0.664 155 G HA3 -0.271 3.693 3.960 0.006 0.000 0.664 155 G C 0.507 175.447 174.900 0.067 0.000 1.381 155 G CA -0.185 44.953 45.100 0.064 0.000 0.853 155 G HN 0.505 nan 8.290 nan 0.000 0.545 156 I N -2.636 117.957 120.570 0.038 0.000 2.617 156 I HA 0.152 4.326 4.170 0.006 0.000 0.256 156 I C 1.923 178.057 176.117 0.029 0.000 1.167 156 I CA 1.765 63.082 61.300 0.029 0.000 1.469 156 I CB -0.297 37.711 38.000 0.012 0.000 1.098 156 I HN 0.665 nan 8.210 nan 0.000 0.436 157 E N 1.891 122.110 120.200 0.031 0.000 2.028 157 E HA -0.225 4.128 4.350 0.006 0.000 0.191 157 E C 2.115 178.732 176.600 0.028 0.000 0.988 157 E CA 1.309 57.723 56.400 0.023 0.000 0.799 157 E CB -0.083 29.629 29.700 0.021 0.000 0.755 157 E HN 0.479 nan 8.360 nan 0.000 0.447 158 K N 0.429 120.854 120.400 0.041 0.000 2.097 158 K HA -0.108 4.216 4.320 0.006 0.000 0.205 158 K C 2.065 178.694 176.600 0.047 0.000 1.050 158 K CA 1.517 57.819 56.287 0.026 0.000 0.938 158 K CB 0.057 32.567 32.500 0.017 0.000 0.718 158 K HN 0.007 nan 8.250 nan 0.000 0.442 159 T N 0.969 115.572 114.554 0.081 0.000 2.821 159 T HA -0.126 4.228 4.350 0.006 0.000 0.267 159 T C 1.689 176.440 174.700 0.085 0.000 1.046 159 T CA 1.362 63.528 62.100 0.110 0.000 1.139 159 T CB -0.063 68.862 68.868 0.095 0.000 0.871 159 T HN 0.309 nan 8.240 nan 0.000 0.454 160 K N 1.040 121.457 120.400 0.028 0.000 2.057 160 K HA -0.018 4.305 4.320 0.006 0.000 0.207 160 K C 2.507 179.100 176.600 -0.013 0.000 1.049 160 K CA 1.168 57.449 56.287 -0.012 0.000 0.931 160 K CB -0.301 32.192 32.500 -0.012 0.000 0.714 160 K HN 0.269 nan 8.250 nan 0.000 0.440 161 A N 0.832 123.659 122.820 0.012 0.000 1.902 161 A HA -0.180 4.144 4.320 0.006 0.000 0.217 161 A C 1.979 179.571 177.584 0.014 0.000 1.181 161 A CA 1.457 53.496 52.037 0.004 0.000 0.623 161 A CB -0.837 18.168 19.000 0.008 0.000 0.818 161 A HN 0.556 nan 8.150 nan 0.000 0.443 162 F N 0.742 120.641 119.950 -0.085 0.000 2.095 162 F HA -0.167 4.364 4.527 0.006 0.000 0.298 162 F C 1.827 177.578 175.800 -0.081 0.000 1.104 162 F CA 1.858 59.806 58.000 -0.087 0.000 1.232 162 F CB -0.429 38.509 39.000 -0.103 0.000 0.987 162 F HN 0.140 nan 8.300 nan 0.000 0.475 163 L N 0.099 121.091 121.223 -0.386 0.000 2.083 163 L HA -0.193 4.151 4.340 0.006 0.000 0.209 163 L C 2.400 179.145 176.870 -0.208 0.000 1.083 163 L CA 1.656 56.229 54.840 -0.446 0.000 0.752 163 L CB -0.771 41.092 42.059 -0.328 0.000 0.899 163 L HN 0.221 nan 8.230 nan 0.000 0.433 164 E N -0.090 120.019 120.200 -0.150 0.000 2.072 164 E HA -0.152 4.202 4.350 0.006 0.000 0.191 164 E C 2.241 178.760 176.600 -0.136 0.000 0.985 164 E CA 1.030 57.364 56.400 -0.111 0.000 0.801 164 E CB -0.264 29.390 29.700 -0.075 0.000 0.750 164 E HN 0.541 nan 8.360 nan 0.000 0.452 165 G N 1.249 109.957 108.800 -0.153 0.000 2.402 165 G HA2 -0.227 3.737 3.960 0.006 0.000 0.216 165 G HA3 -0.227 3.737 3.960 0.006 0.000 0.216 165 G C 1.546 176.353 174.900 -0.155 0.000 1.162 165 G CA 0.382 45.407 45.100 -0.125 0.000 0.777 165 G HN 0.122 nan 8.290 nan 0.000 0.539 166 L N 0.920 121.972 121.223 -0.285 0.000 2.017 166 L HA 0.028 4.372 4.340 0.006 0.000 0.208 166 L C 2.666 179.456 176.870 -0.134 0.000 1.073 166 L CA 2.540 57.248 54.840 -0.220 0.000 0.745 166 L CB -0.551 41.260 42.059 -0.414 0.000 0.894 166 L HN 0.245 nan 8.230 nan 0.000 0.432 167 K N -0.629 119.642 120.400 -0.216 0.000 2.032 167 K HA -0.204 4.120 4.320 0.006 0.000 0.209 167 K C 1.932 178.392 176.600 -0.233 0.000 1.048 167 K CA 1.523 57.548 56.287 -0.436 0.000 0.927 167 K CB -0.312 31.908 32.500 -0.466 0.000 0.712 167 K HN 0.455 nan 8.250 nan 0.000 0.441 168 A N 1.190 123.913 122.820 -0.161 0.000 2.070 168 A HA -0.125 4.198 4.320 0.006 0.000 0.220 168 A C 1.400 178.944 177.584 -0.066 0.000 1.159 168 A CA 1.564 53.532 52.037 -0.116 0.000 0.656 168 A CB -0.325 18.618 19.000 -0.095 0.000 0.800 168 A HN 0.399 nan 8.150 nan 0.000 0.453 169 N N -0.368 118.308 118.700 -0.041 0.000 2.280 169 N HA 0.189 4.933 4.740 0.006 0.000 0.192 169 N C -0.071 175.474 175.510 0.057 0.000 1.109 169 N CA 0.039 53.101 53.050 0.020 0.000 0.855 169 N CB -0.078 38.435 38.487 0.044 0.000 0.974 169 N HN 0.437 nan 8.380 nan 0.000 0.482 170 L N 0.477 121.732 121.223 0.054 0.000 2.453 170 L HA 0.135 4.479 4.340 0.006 0.000 0.272 170 L C 1.454 178.440 176.870 0.193 0.000 1.182 170 L CA -0.387 54.518 54.840 0.108 0.000 0.858 170 L CB 0.734 42.845 42.059 0.086 0.000 1.120 170 L HN 0.042 nan 8.230 nan 0.000 0.474 171 A N 4.355 127.246 122.820 0.119 0.000 2.072 171 A HA 0.064 4.388 4.320 0.006 0.000 0.216 171 A C 0.808 178.415 177.584 0.039 0.000 1.156 171 A CA 0.624 52.727 52.037 0.109 0.000 0.701 171 A CB 0.015 19.051 19.000 0.060 0.000 0.816 171 A HN 0.872 nan 8.150 nan 0.000 0.458 172 R N -1.503 118.868 120.500 -0.216 0.000 2.716 172 R HA 0.462 4.806 4.340 0.006 0.000 0.271 172 R C -0.814 174.806 176.300 -1.133 0.000 1.028 172 R CA -0.887 54.756 56.100 -0.763 0.000 0.883 172 R CB 0.642 30.707 30.300 -0.392 0.000 1.250 172 R HN -0.026 nan 8.270 nan 0.000 0.465 173 K N 1.717 121.203 120.400 -1.523 0.000 2.484 173 K HA 0.109 4.433 4.320 0.006 0.000 0.280 173 K C -2.026 174.385 176.600 -0.315 0.000 1.013 173 K CA -1.057 54.774 56.287 -0.760 0.000 1.029 173 K CB 0.350 32.590 32.500 -0.433 0.000 0.902 173 K HN 0.313 nan 8.250 nan 0.000 0.481 174 P HA -0.113 nan 4.420 nan 0.000 0.261 174 P C -1.397 175.894 177.300 -0.015 0.000 1.183 174 P CA 0.582 63.683 63.100 0.001 0.000 0.761 174 P CB 0.452 32.240 31.700 0.147 0.000 0.785 175 Q N 2.041 121.830 119.800 -0.018 0.000 2.578 175 Q HA 0.591 4.934 4.340 0.006 0.000 0.284 175 Q C -0.230 175.758 176.000 -0.019 0.000 0.960 175 Q CA -0.867 54.920 55.803 -0.026 0.000 0.809 175 Q CB 1.227 29.925 28.738 -0.066 0.000 1.462 175 Q HN 0.599 nan 8.270 nan 0.000 0.392 176 G N -0.106 108.686 108.800 -0.014 0.000 2.698 176 G HA2 0.069 4.033 3.960 0.006 0.000 0.233 176 G HA3 0.069 4.033 3.960 0.006 0.000 0.233 176 G C 0.064 174.966 174.900 0.004 0.000 1.352 176 G CA -0.190 44.900 45.100 -0.017 0.000 0.879 176 G HN 1.214 nan 8.290 nan 0.000 0.567 177 G N -2.303 106.491 108.800 -0.009 0.000 2.828 177 G HA2 0.538 4.502 3.960 0.006 0.000 0.244 177 G HA3 0.538 4.502 3.960 0.006 0.000 0.244 177 G C 0.556 175.432 174.900 -0.041 0.000 1.365 177 G CA 0.937 46.035 45.100 -0.004 0.000 1.041 177 G HN 0.574 nan 8.290 nan 0.000 0.560 178 D N -0.499 119.840 120.400 -0.103 0.000 2.117 178 D HA -0.050 4.594 4.640 0.006 0.000 0.198 178 D C 2.616 178.830 176.300 -0.143 0.000 0.982 178 D CA 0.765 54.706 54.000 -0.097 0.000 0.828 178 D CB -0.001 40.732 40.800 -0.112 0.000 0.967 178 D HN 0.308 nan 8.370 nan 0.000 0.464 179 R N 0.309 120.661 120.500 -0.246 0.000 2.096 179 R HA -0.120 4.224 4.340 0.006 0.000 0.235 179 R C 1.780 178.067 176.300 -0.022 0.000 1.127 179 R CA 1.252 57.320 56.100 -0.052 0.000 0.968 179 R CB -0.209 30.133 30.300 0.071 0.000 0.861 179 R HN 0.137 nan 8.270 nan 0.000 0.440 180 D N 0.268 120.615 120.400 -0.087 0.000 2.178 180 D HA -0.156 4.488 4.640 0.006 0.000 0.201 180 D C 1.755 177.927 176.300 -0.214 0.000 0.980 180 D CA 1.074 54.955 54.000 -0.197 0.000 0.842 180 D CB 0.200 40.922 40.800 -0.131 0.000 0.948 180 D HN 0.101 nan 8.370 nan 0.000 0.472 181 Q N -0.185 119.543 119.800 -0.120 0.000 2.167 181 Q HA -0.048 4.296 4.340 0.006 0.000 0.202 181 Q C 2.455 178.386 176.000 -0.115 0.000 0.970 181 Q CA 0.617 56.370 55.803 -0.083 0.000 0.855 181 Q CB -0.472 28.271 28.738 0.008 0.000 0.911 181 Q HN 0.319 nan 8.270 nan 0.000 0.438 182 V N 1.472 121.302 119.914 -0.140 0.000 2.453 182 V HA -0.183 3.941 4.120 0.006 0.000 0.247 182 V C 2.432 178.398 176.094 -0.214 0.000 1.048 182 V CA 1.568 63.778 62.300 -0.150 0.000 1.049 182 V CB -0.543 31.163 31.823 -0.195 0.000 0.672 182 V HN 0.322 nan 8.190 nan 0.000 0.457 183 K N 0.732 120.854 120.400 -0.462 0.000 2.063 183 K HA -0.214 4.110 4.320 0.006 0.000 0.208 183 K C 2.159 178.454 176.600 -0.510 0.000 1.048 183 K CA 1.707 57.436 56.287 -0.930 0.000 0.928 183 K CB -0.305 31.236 32.500 -1.598 0.000 0.713 183 K HN 0.440 nan 8.250 nan 0.000 0.442 184 A N 1.137 123.751 122.820 -0.344 0.000 1.930 184 A HA -0.099 4.225 4.320 0.006 0.000 0.217 184 A C 2.035 179.530 177.584 -0.149 0.000 1.175 184 A CA 1.217 53.124 52.037 -0.217 0.000 0.627 184 A CB -0.456 18.448 19.000 -0.160 0.000 0.815 184 A HN 0.339 nan 8.150 nan 0.000 0.443 185 I N -0.348 120.145 120.570 -0.129 0.000 2.179 185 I HA -0.271 3.903 4.170 0.006 0.000 0.242 185 I C 2.606 178.670 176.117 -0.087 0.000 1.088 185 I CA 1.742 62.989 61.300 -0.087 0.000 1.357 185 I CB -0.258 37.702 38.000 -0.068 0.000 1.051 185 I HN 0.335 nan 8.210 nan 0.000 0.409 186 K N 1.496 121.832 120.400 -0.107 0.000 2.063 186 K HA -0.227 4.097 4.320 0.006 0.000 0.208 186 K C 1.707 178.259 176.600 -0.079 0.000 1.048 186 K CA 1.813 58.057 56.287 -0.073 0.000 0.928 186 K CB -0.111 32.353 32.500 -0.061 0.000 0.713 186 K HN 0.421 nan 8.250 nan 0.000 0.442 187 E N -1.235 118.892 120.200 -0.122 0.000 2.427 187 E HA -0.027 4.327 4.350 0.006 0.000 0.196 187 E C 0.843 177.403 176.600 -0.067 0.000 1.028 187 E CA 0.488 56.829 56.400 -0.098 0.000 0.864 187 E CB 0.094 29.715 29.700 -0.132 0.000 0.813 187 E HN 0.657 nan 8.360 nan 0.000 0.514 188 G N 0.821 109.583 108.800 -0.062 0.000 2.176 188 G HA2 -0.283 3.680 3.960 0.006 0.000 0.232 188 G HA3 -0.283 3.680 3.960 0.006 0.000 0.232 188 G C 0.876 175.757 174.900 -0.033 0.000 0.986 188 G CA 0.241 45.316 45.100 -0.041 0.000 0.643 188 G HN 0.262 nan 8.290 nan 0.000 0.522 189 I N 0.543 121.085 120.570 -0.047 0.000 2.315 189 I HA 0.050 4.224 4.170 0.006 0.000 0.248 189 I C 1.763 177.874 176.117 -0.010 0.000 1.117 189 I CA 1.612 62.891 61.300 -0.036 0.000 1.404 189 I CB -0.189 37.771 38.000 -0.065 0.000 1.071 189 I HN 0.687 nan 8.210 nan 0.000 0.419 190 C N -2.542 116.752 119.300 -0.011 0.000 3.236 190 C HA 0.508 4.972 4.460 0.006 0.000 0.312 190 C C 0.200 175.197 174.990 0.012 0.000 1.374 190 C CA -0.738 58.300 59.018 0.032 0.000 1.455 190 C CB 1.791 29.559 27.740 0.047 0.000 1.834 190 C HN 0.166 nan 8.230 nan 0.000 0.460 191 D N -1.172 119.258 120.400 0.049 0.000 2.479 191 D HA 0.241 4.884 4.640 0.006 0.000 0.221 191 D C -0.831 175.262 176.300 -0.345 0.000 1.104 191 D CA 0.924 54.853 54.000 -0.119 0.000 0.849 191 D CB 0.285 41.031 40.800 -0.090 0.000 1.072 191 D HN 0.681 nan 8.370 nan 0.000 0.502 192 Y N 0.033 120.343 120.300 0.016 0.000 2.457 192 Y HA 0.574 5.128 4.550 0.006 0.000 0.343 192 Y C -0.044 175.878 175.900 0.037 0.000 0.994 192 Y CA -0.837 57.261 58.100 -0.003 0.000 1.031 192 Y CB 2.252 40.694 38.460 -0.030 0.000 1.246 192 Y HN -0.375 nan 8.280 nan 0.000 0.449 193 S N 2.546 118.362 115.700 0.193 0.000 2.627 193 S HA 0.702 5.176 4.470 0.006 0.000 0.283 193 S C -1.095 173.619 174.600 0.191 0.000 1.127 193 S CA -0.865 57.450 58.200 0.192 0.000 0.863 193 S CB 1.812 65.114 63.200 0.170 0.000 1.121 193 S HN 0.468 nan 8.310 nan 0.000 0.479 194 I N 1.332 122.021 120.570 0.198 0.000 2.412 194 I HA 0.753 4.927 4.170 0.006 0.000 0.296 194 I C 0.518 176.751 176.117 0.195 0.000 0.987 194 I CA -0.162 61.244 61.300 0.176 0.000 1.180 194 I CB 1.752 39.881 38.000 0.215 0.000 1.340 194 I HN 0.817 nan 8.210 nan 0.000 0.455 195 G N 4.109 113.007 108.800 0.164 0.000 2.576 195 G HA2 0.265 4.229 3.960 0.006 0.000 0.290 195 G HA3 0.265 4.229 3.960 0.006 0.000 0.290 195 G C -1.661 173.327 174.900 0.146 0.000 1.442 195 G CA -0.731 44.514 45.100 0.242 0.000 0.792 195 G HN 0.410 nan 8.290 nan 0.000 0.491 196 N N 0.195 118.971 118.700 0.128 0.000 2.530 196 N HA 0.283 5.027 4.740 0.006 0.000 0.277 196 N C 1.840 177.284 175.510 -0.110 0.000 1.168 196 N CA 0.276 53.259 53.050 -0.112 0.000 0.979 196 N CB 1.792 39.988 38.487 -0.484 0.000 1.141 196 N HN 0.568 nan 8.380 nan 0.000 0.459 197 S N 1.777 117.442 115.700 -0.058 0.000 2.356 197 S HA -0.242 4.232 4.470 0.006 0.000 0.223 197 S C 1.838 176.551 174.600 0.189 0.000 1.032 197 S CA 1.362 59.593 58.200 0.053 0.000 1.005 197 S CB -0.913 62.472 63.200 0.308 0.000 0.867 197 S HN 0.750 nan 8.310 nan 0.000 0.449 198 Y N 0.226 120.649 120.300 0.205 0.000 2.333 198 Y HA 0.042 4.595 4.550 0.006 0.000 0.290 198 Y C 2.085 178.112 175.900 0.211 0.000 1.144 198 Y CA 0.441 58.662 58.100 0.203 0.000 1.228 198 Y CB -1.347 37.099 38.460 -0.023 0.000 0.985 198 Y HN 0.222 nan 8.280 nan 0.000 0.542 199 Y N -1.076 119.141 120.300 -0.138 0.000 2.333 199 Y HA -0.279 4.274 4.550 0.006 0.000 0.290 199 Y C 2.420 178.395 175.900 0.124 0.000 1.144 199 Y CA 1.462 59.579 58.100 0.028 0.000 1.228 199 Y CB -0.589 37.826 38.460 -0.075 0.000 0.985 199 Y HN 0.240 nan 8.280 nan 0.000 0.542 200 Y N 0.173 120.578 120.300 0.176 0.000 2.181 200 Y HA -0.222 4.332 4.550 0.006 0.000 0.288 200 Y C 2.494 178.501 175.900 0.178 0.000 1.146 200 Y CA 1.404 59.560 58.100 0.093 0.000 1.164 200 Y CB -0.583 37.886 38.460 0.014 0.000 0.982 200 Y HN 0.063 nan 8.280 nan 0.000 0.515 201 G N 0.015 109.027 108.800 0.353 0.000 2.402 201 G HA2 -0.206 3.757 3.960 0.006 0.000 0.216 201 G HA3 -0.206 3.757 3.960 0.006 0.000 0.216 201 G C 1.662 176.496 174.900 -0.109 0.000 1.162 201 G CA 0.667 45.666 45.100 -0.169 0.000 0.777 201 G HN 0.168 nan 8.290 nan 0.000 0.539 202 K N 0.212 120.731 120.400 0.199 0.000 2.063 202 K HA 0.022 4.346 4.320 0.006 0.000 0.208 202 K C 2.531 179.189 176.600 0.096 0.000 1.048 202 K CA 0.994 57.434 56.287 0.257 0.000 0.928 202 K CB -0.520 32.226 32.500 0.410 0.000 0.713 202 K HN 0.370 nan 8.250 nan 0.000 0.442 203 M N 0.351 119.959 119.600 0.013 0.000 2.132 203 M HA -0.112 4.372 4.480 0.006 0.000 0.263 203 M C 2.249 178.422 176.300 -0.211 0.000 1.065 203 M CA 1.310 56.522 55.300 -0.148 0.000 1.122 203 M CB -0.341 32.155 32.600 -0.172 0.000 1.365 203 M HN 0.016 nan 8.290 nan 0.000 0.411 204 L N -0.120 120.968 121.223 -0.225 0.000 2.131 204 L HA -0.233 4.111 4.340 0.006 0.000 0.210 204 L C 1.565 178.363 176.870 -0.119 0.000 1.092 204 L CA 0.896 55.612 54.840 -0.206 0.000 0.759 204 L CB -0.624 41.305 42.059 -0.217 0.000 0.903 204 L HN 0.260 nan 8.230 nan 0.000 0.435 205 D N -0.927 119.434 120.400 -0.065 0.000 2.347 205 D HA -0.053 4.591 4.640 0.006 0.000 0.215 205 D C 0.495 176.778 176.300 -0.028 0.000 0.976 205 D CA 0.658 54.657 54.000 -0.001 0.000 0.884 205 D CB -0.011 40.850 40.800 0.102 0.000 0.915 205 D HN 0.151 nan 8.370 nan 0.000 0.526 206 D N 0.362 120.713 120.400 -0.082 0.000 2.233 206 D HA 0.077 4.721 4.640 0.006 0.000 0.240 206 D C 0.834 177.033 176.300 -0.168 0.000 1.074 206 D CA -0.181 53.748 54.000 -0.119 0.000 0.838 206 D CB 1.267 41.968 40.800 -0.165 0.000 1.124 206 D HN -0.061 nan 8.370 nan 0.000 0.475 207 E N 2.403 122.525 120.200 -0.128 0.000 2.118 207 E HA -0.226 4.128 4.350 0.006 0.000 0.195 207 E C 1.793 178.290 176.600 -0.172 0.000 0.992 207 E CA 1.539 57.865 56.400 -0.123 0.000 0.804 207 E CB 0.175 29.826 29.700 -0.081 0.000 0.741 207 E HN 0.535 nan 8.360 nan 0.000 0.458 208 K N 0.819 121.087 120.400 -0.220 0.000 2.305 208 K HA -0.043 4.281 4.320 0.006 0.000 0.199 208 K C 1.649 177.907 176.600 -0.570 0.000 1.047 208 K CA 0.974 57.098 56.287 -0.271 0.000 0.976 208 K CB -0.190 32.183 32.500 -0.211 0.000 0.765 208 K HN 0.146 nan 8.250 nan 0.000 0.474 209 Q N -1.183 118.168 119.800 -0.748 0.000 2.246 209 Q HA 0.178 4.521 4.340 0.006 0.000 0.222 209 Q C 1.830 177.376 176.000 -0.757 0.000 0.851 209 Q CA -0.081 54.914 55.803 -1.347 0.000 0.945 209 Q CB 0.723 28.737 28.738 -1.206 0.000 1.122 209 Q HN 0.456 nan 8.270 nan 0.000 0.508 210 K N 1.376 121.524 120.400 -0.420 0.000 2.097 210 K HA -0.155 4.169 4.320 0.006 0.000 0.206 210 K C 2.056 178.558 176.600 -0.164 0.000 1.049 210 K CA 1.718 57.853 56.287 -0.252 0.000 0.933 210 K CB 0.054 32.450 32.500 -0.172 0.000 0.717 210 K HN 0.204 nan 8.250 nan 0.000 0.442 211 S N -0.323 115.305 115.700 -0.120 0.000 2.419 211 S HA -0.129 4.345 4.470 0.006 0.000 0.233 211 S C 1.616 176.316 174.600 0.166 0.000 1.016 211 S CA 0.642 58.860 58.200 0.029 0.000 0.974 211 S CB -0.554 62.694 63.200 0.079 0.000 0.786 211 S HN 0.378 nan 8.310 nan 0.000 0.492 212 W N 2.276 123.521 121.300 -0.092 0.000 2.378 212 W HA 0.285 4.949 4.660 0.006 0.000 0.313 212 W C 3.085 179.528 176.519 -0.126 0.000 1.197 212 W CA -0.083 57.200 57.345 -0.103 0.000 1.304 212 W CB -1.652 27.739 29.460 -0.116 0.000 1.148 212 W HN 0.444 nan 8.180 nan 0.000 0.494 213 A N 0.502 123.331 122.820 0.014 0.000 1.933 213 A HA -0.216 4.108 4.320 0.006 0.000 0.218 213 A C 1.878 179.429 177.584 -0.055 0.000 1.175 213 A CA 1.872 53.786 52.037 -0.205 0.000 0.628 213 A CB -0.857 17.746 19.000 -0.663 0.000 0.814 213 A HN 0.403 nan 8.150 nan 0.000 0.444 214 E N -0.380 119.799 120.200 -0.035 0.000 2.265 214 E HA -0.051 4.303 4.350 0.006 0.000 0.196 214 E C 1.858 178.492 176.600 0.056 0.000 0.996 214 E CA 0.737 57.150 56.400 0.022 0.000 0.832 214 E CB -0.201 29.502 29.700 0.005 0.000 0.756 214 E HN 0.627 nan 8.360 nan 0.000 0.491 215 A N 0.497 123.352 122.820 0.059 0.000 2.238 215 A HA 0.383 4.707 4.320 0.006 0.000 0.208 215 A C 0.804 178.411 177.584 0.037 0.000 1.177 215 A CA 0.498 52.560 52.037 0.042 0.000 0.804 215 A CB 0.195 19.215 19.000 0.033 0.000 0.823 215 A HN 0.183 nan 8.150 nan 0.000 0.482 216 A N -0.665 122.209 122.820 0.089 0.000 2.479 216 A HA 0.782 5.106 4.320 0.006 0.000 0.296 216 A C -0.824 176.825 177.584 0.107 0.000 1.121 216 A CA -0.547 51.541 52.037 0.084 0.000 0.743 216 A CB 0.943 20.002 19.000 0.098 0.000 1.323 216 A HN 0.199 nan 8.150 nan 0.000 0.415 217 I N 1.198 121.750 120.570 -0.030 0.000 2.433 217 I HA 0.375 4.549 4.170 0.006 0.000 0.292 217 I C -0.417 175.492 176.117 -0.348 0.000 1.001 217 I CA -0.474 60.725 61.300 -0.169 0.000 1.119 217 I CB 1.854 39.757 38.000 -0.162 0.000 1.289 217 I HN 0.670 nan 8.210 nan 0.000 0.438 218 I N 7.093 127.241 120.570 -0.704 0.000 2.441 218 I HA 0.236 4.410 4.170 0.006 0.000 0.287 218 I C -0.688 174.882 176.117 -0.911 0.000 1.049 218 I CA 0.051 60.755 61.300 -0.994 0.000 1.381 218 I CB 0.056 37.122 38.000 -1.558 0.000 1.409 218 I HN 0.603 nan 8.210 nan 0.000 0.523 219 N N 7.598 125.732 118.700 -0.943 0.000 2.296 219 N HA 0.338 5.081 4.740 0.006 0.000 0.294 219 N C -1.592 173.417 175.510 -0.835 0.000 1.033 219 N CA -0.385 52.222 53.050 -0.739 0.000 0.839 219 N CB 1.778 39.968 38.487 -0.496 0.000 1.395 219 N HN 0.378 nan 8.380 nan 0.000 0.479 220 F N 1.887 121.636 119.950 -0.334 0.000 2.334 220 F HA 0.350 4.881 4.527 0.006 0.000 0.367 220 F C -1.766 173.894 175.800 -0.234 0.000 1.115 220 F CA -1.890 55.883 58.000 -0.378 0.000 1.116 220 F CB 0.981 39.718 39.000 -0.439 0.000 1.230 220 F HN 0.158 nan 8.300 nan 0.000 0.484 221 P HA -0.028 nan 4.420 nan 0.000 0.265 221 P C 0.034 177.348 177.300 0.023 0.000 1.187 221 P CA 0.254 63.269 63.100 -0.141 0.000 0.766 221 P CB 0.630 31.994 31.700 -0.561 0.000 0.820 222 S N 0.520 116.254 115.700 0.056 0.000 2.977 222 S HA 0.404 4.878 4.470 0.006 0.000 0.250 222 S C 0.726 175.360 174.600 0.057 0.000 1.005 222 S CA -0.512 57.738 58.200 0.083 0.000 1.081 222 S CB -0.235 63.023 63.200 0.097 0.000 1.018 222 S HN 0.501 nan 8.310 nan 0.000 0.539 223 G N 1.512 110.339 108.800 0.046 0.000 2.486 223 G HA2 0.289 4.253 3.960 0.006 0.000 0.272 223 G HA3 0.289 4.253 3.960 0.006 0.000 0.272 223 G C 0.599 175.502 174.900 0.006 0.000 1.426 223 G CA -0.126 44.991 45.100 0.028 0.000 1.058 223 G HN 0.407 nan 8.290 nan 0.000 0.531 224 E N -1.029 119.151 120.200 -0.033 0.000 2.097 224 E HA -0.219 4.135 4.350 0.006 0.000 0.196 224 E C 1.279 177.630 176.600 -0.414 0.000 1.000 224 E CA 1.332 57.597 56.400 -0.224 0.000 0.804 224 E CB -0.089 29.452 29.700 -0.264 0.000 0.740 224 E HN 0.566 nan 8.360 nan 0.000 0.454 225 H N -0.904 118.124 119.070 -0.070 0.000 2.505 225 H HA 0.238 4.799 4.556 0.007 0.000 0.286 225 H C 1.033 176.385 175.328 0.040 0.000 1.072 225 H CA 0.252 56.215 56.048 -0.142 0.000 1.141 225 H CB 0.746 30.188 29.762 -0.534 0.000 1.550 225 H HN 0.337 nan 8.280 nan 0.000 0.547 226 G N 1.145 110.036 108.800 0.152 0.000 2.552 226 G HA2 -0.303 3.660 3.960 0.006 0.000 0.265 226 G HA3 -0.303 3.660 3.960 0.006 0.000 0.265 226 G C -0.118 174.960 174.900 0.296 0.000 1.234 226 G CA 0.092 45.308 45.100 0.193 0.000 0.944 226 G HN 0.326 nan 8.290 nan 0.000 0.568 227 T N 0.557 115.305 114.554 0.322 0.000 2.799 227 T HA 0.495 4.849 4.350 0.006 0.000 0.286 227 T C 0.162 175.103 174.700 0.401 0.000 0.973 227 T CA 0.239 62.552 62.100 0.355 0.000 1.035 227 T CB 1.159 70.113 68.868 0.143 0.000 0.932 227 T HN 0.822 nan 8.240 nan 0.000 0.469 228 H N 3.773 123.050 119.070 0.345 0.000 2.929 228 H HA 0.232 4.792 4.556 0.006 0.000 0.317 228 H C -0.054 175.383 175.328 0.181 0.000 1.031 228 H CA 0.320 56.476 56.048 0.181 0.000 1.466 228 H CB 0.323 30.079 29.762 -0.010 0.000 1.482 228 H HN 0.149 nan 8.280 nan 0.000 0.561 229 K N 4.406 124.635 120.400 -0.285 0.000 2.207 229 K HA 0.331 4.655 4.320 0.006 0.000 0.255 229 K C -0.406 175.938 176.600 -0.427 0.000 0.941 229 K CA -0.972 55.194 56.287 -0.203 0.000 0.825 229 K CB 1.749 34.260 32.500 0.018 0.000 1.119 229 K HN 0.697 nan 8.250 nan 0.000 0.430 230 N N 1.200 119.782 118.700 -0.197 0.000 2.831 230 N HA 0.556 5.300 4.740 0.006 0.000 0.276 230 N C -1.290 174.204 175.510 -0.026 0.000 1.416 230 N CA -0.687 52.301 53.050 -0.103 0.000 0.799 230 N CB 1.442 39.923 38.487 -0.009 0.000 1.554 230 N HN 0.581 nan 8.380 nan 0.000 0.541 231 I N -1.512 119.045 120.570 -0.021 0.000 2.689 231 I HA 0.605 4.779 4.170 0.006 0.000 0.299 231 I C 0.225 176.320 176.117 -0.038 0.000 1.059 231 I CA -0.916 60.360 61.300 -0.040 0.000 1.055 231 I CB 2.012 40.006 38.000 -0.011 0.000 1.243 231 I HN 0.445 nan 8.210 nan 0.000 0.425 232 S N 3.149 118.795 115.700 -0.090 0.000 2.586 232 S HA 0.930 5.404 4.470 0.006 0.000 0.274 232 S C -0.038 174.535 174.600 -0.046 0.000 1.281 232 S CA 0.145 58.299 58.200 -0.077 0.000 1.035 232 S CB 1.258 64.362 63.200 -0.161 0.000 0.962 232 S HN 1.276 nan 8.310 nan 0.000 0.512 233 G N -0.075 108.738 108.800 0.021 0.000 2.706 233 G HA2 0.655 4.619 3.960 0.006 0.000 0.307 233 G HA3 0.655 4.619 3.960 0.006 0.000 0.307 233 G C -1.545 173.441 174.900 0.143 0.000 1.307 233 G CA -0.186 44.975 45.100 0.102 0.000 0.790 233 G HN 1.526 nan 8.290 nan 0.000 0.503 234 V N -1.174 118.874 119.914 0.223 0.000 3.000 234 V HA 0.703 4.827 4.120 0.006 0.000 0.300 234 V C -1.421 174.852 176.094 0.298 0.000 1.251 234 V CA -0.487 61.947 62.300 0.225 0.000 0.972 234 V CB 1.933 33.870 31.823 0.190 0.000 1.065 234 V HN 0.872 nan 8.190 nan 0.000 0.431 235 V N 6.411 126.463 119.914 0.230 0.000 2.823 235 V HA 0.589 4.713 4.120 0.006 0.000 0.312 235 V C -0.331 175.866 176.094 0.173 0.000 1.072 235 V CA -0.624 61.814 62.300 0.230 0.000 0.937 235 V CB 2.174 34.097 31.823 0.167 0.000 1.013 235 V HN 0.753 nan 8.190 nan 0.000 0.430 236 I N 3.372 124.042 120.570 0.167 0.000 2.315 236 I HA 0.507 4.681 4.170 0.006 0.000 0.291 236 I C 0.802 176.963 176.117 0.074 0.000 1.006 236 I CA -0.345 61.018 61.300 0.104 0.000 1.265 236 I CB 1.562 39.616 38.000 0.090 0.000 1.387 236 I HN 0.755 nan 8.210 nan 0.000 0.475 237 A N 6.289 129.142 122.820 0.054 0.000 2.483 237 A HA 0.052 4.375 4.320 0.006 0.000 0.238 237 A C 1.488 179.068 177.584 -0.007 0.000 1.070 237 A CA -0.102 51.952 52.037 0.029 0.000 0.770 237 A CB 0.270 19.285 19.000 0.026 0.000 1.008 237 A HN 0.932 nan 8.150 nan 0.000 0.497 238 K N 0.176 120.540 120.400 -0.061 0.000 2.113 238 K HA -0.187 4.137 4.320 0.006 0.000 0.208 238 K C 0.502 176.895 176.600 -0.346 0.000 1.047 238 K CA 1.900 58.052 56.287 -0.225 0.000 0.928 238 K CB -0.159 32.139 32.500 -0.336 0.000 0.716 238 K HN 0.860 nan 8.250 nan 0.000 0.446 239 H N -0.236 118.841 119.070 0.012 0.000 2.487 239 H HA 0.079 4.639 4.556 0.006 0.000 0.290 239 H C -0.262 175.075 175.328 0.015 0.000 1.081 239 H CA -0.118 55.937 56.048 0.011 0.000 1.116 239 H CB 0.376 30.140 29.762 0.003 0.000 1.560 239 H HN 0.090 nan 8.280 nan 0.000 0.548 240 S N 3.772 119.519 115.700 0.078 0.000 3.225 240 S HA -0.051 4.423 4.470 0.006 0.000 0.378 240 S C -0.964 173.676 174.600 0.067 0.000 1.190 240 S CA -0.844 57.395 58.200 0.066 0.000 1.104 240 S CB 0.603 63.830 63.200 0.046 0.000 0.795 240 S HN 0.302 nan 8.310 nan 0.000 0.517 241 P HA 0.053 nan 4.420 nan 0.000 0.236 241 P C -0.354 176.973 177.300 0.046 0.000 1.177 241 P CA 0.542 63.676 63.100 0.056 0.000 0.773 241 P CB 0.064 31.796 31.700 0.054 0.000 0.878 242 N N 0.548 119.276 118.700 0.047 0.000 2.723 242 N HA 0.046 4.790 4.740 0.006 0.000 0.290 242 N C 1.051 176.586 175.510 0.041 0.000 1.882 242 N CA -0.312 52.763 53.050 0.042 0.000 0.851 242 N CB 1.040 39.554 38.487 0.045 0.000 1.234 242 N HN 0.035 nan 8.380 nan 0.000 0.491 243 K N 1.452 121.874 120.400 0.037 0.000 2.057 243 K HA 0.015 4.339 4.320 0.006 0.000 0.206 243 K C 1.624 178.241 176.600 0.028 0.000 1.050 243 K CA 0.959 57.265 56.287 0.031 0.000 0.935 243 K CB 0.140 32.656 32.500 0.027 0.000 0.715 243 K HN 0.278 nan 8.250 nan 0.000 0.439 244 A N 1.875 124.713 122.820 0.030 0.000 1.908 244 A HA -0.193 4.131 4.320 0.006 0.000 0.218 244 A C 1.854 179.466 177.584 0.047 0.000 1.181 244 A CA 1.817 53.873 52.037 0.031 0.000 0.627 244 A CB -0.562 18.455 19.000 0.027 0.000 0.818 244 A HN 0.408 nan 8.150 nan 0.000 0.445 245 N N 0.315 119.050 118.700 0.058 0.000 2.188 245 N HA -0.046 4.698 4.740 0.006 0.000 0.184 245 N C 1.828 177.390 175.510 0.086 0.000 1.018 245 N CA 1.441 54.550 53.050 0.098 0.000 0.858 245 N CB -0.576 37.971 38.487 0.100 0.000 0.989 245 N HN 0.473 nan 8.380 nan 0.000 0.426 246 A N 0.592 123.436 122.820 0.040 0.000 1.902 246 A HA -0.066 4.258 4.320 0.006 0.000 0.217 246 A C 2.453 180.026 177.584 -0.019 0.000 1.181 246 A CA 1.203 53.240 52.037 0.001 0.000 0.623 246 A CB -0.729 18.280 19.000 0.016 0.000 0.818 246 A HN 0.097 nan 8.150 nan 0.000 0.443 247 V N 0.127 120.040 119.914 -0.002 0.000 2.343 247 V HA -0.265 3.858 4.120 0.006 0.000 0.247 247 V C 2.427 178.520 176.094 -0.003 0.000 1.051 247 V CA 2.328 64.612 62.300 -0.027 0.000 1.036 247 V CB -0.654 31.157 31.823 -0.020 0.000 0.654 247 V HN 0.544 nan 8.190 nan 0.000 0.451 248 K N -0.415 120.022 120.400 0.061 0.000 2.097 248 K HA -0.190 4.134 4.320 0.006 0.000 0.206 248 K C 2.075 178.788 176.600 0.190 0.000 1.049 248 K CA 1.387 57.766 56.287 0.153 0.000 0.933 248 K CB -0.349 32.280 32.500 0.215 0.000 0.717 248 K HN 0.287 nan 8.250 nan 0.000 0.442 249 L N 1.828 123.034 121.223 -0.028 0.000 2.017 249 L HA -0.127 4.216 4.340 0.006 0.000 0.208 249 L C 2.008 178.768 176.870 -0.183 0.000 1.073 249 L CA 1.471 56.017 54.840 -0.490 0.000 0.745 249 L CB -0.405 41.216 42.059 -0.729 0.000 0.894 249 L HN 0.241 nan 8.230 nan 0.000 0.432 250 I N -3.364 117.142 120.570 -0.108 0.000 2.439 250 I HA -0.147 4.027 4.170 0.006 0.000 0.251 250 I C 2.029 178.114 176.117 -0.054 0.000 1.139 250 I CA 1.228 62.483 61.300 -0.075 0.000 1.438 250 I CB -0.704 37.229 38.000 -0.112 0.000 1.085 250 I HN 0.284 nan 8.210 nan 0.000 0.427 251 E N 0.623 120.800 120.200 -0.038 0.000 2.077 251 E HA -0.255 4.099 4.350 0.006 0.000 0.193 251 E C 2.058 178.697 176.600 0.064 0.000 0.989 251 E CA 1.758 58.153 56.400 -0.009 0.000 0.800 251 E CB -0.372 29.334 29.700 0.010 0.000 0.746 251 E HN 0.650 nan 8.360 nan 0.000 0.452 252 Y N 1.280 121.596 120.300 0.026 0.000 2.145 252 Y HA -0.193 4.361 4.550 0.006 0.000 0.286 252 Y C 1.950 177.877 175.900 0.045 0.000 1.145 252 Y CA 1.390 59.537 58.100 0.079 0.000 1.148 252 Y CB -0.066 38.532 38.460 0.230 0.000 0.981 252 Y HN -0.049 nan 8.280 nan 0.000 0.507 253 L N -0.236 121.095 121.223 0.180 0.000 2.275 253 L HA -0.173 4.171 4.340 0.006 0.000 0.215 253 L C 2.502 179.445 176.870 0.122 0.000 1.119 253 L CA 1.430 56.368 54.840 0.162 0.000 0.790 253 L CB -0.661 41.515 42.059 0.195 0.000 0.919 253 L HN 0.361 nan 8.230 nan 0.000 0.443 254 S N -0.754 114.972 115.700 0.042 0.000 2.527 254 S HA 0.066 4.540 4.470 0.006 0.000 0.222 254 S C 1.147 175.736 174.600 -0.019 0.000 0.985 254 S CA 0.098 58.311 58.200 0.021 0.000 0.921 254 S CB -0.357 62.840 63.200 -0.006 0.000 0.772 254 S HN 0.272 nan 8.310 nan 0.000 0.529 255 G N 0.695 109.443 108.800 -0.086 0.000 2.580 255 G HA2 0.340 4.304 3.960 0.006 0.000 0.278 255 G HA3 0.340 4.304 3.960 0.006 0.000 0.278 255 G C 0.331 175.158 174.900 -0.122 0.000 1.212 255 G CA -0.282 44.745 45.100 -0.121 0.000 0.939 255 G HN 0.339 nan 8.290 nan 0.000 0.513 256 E N -0.376 119.760 120.200 -0.106 0.000 2.070 256 E HA -0.221 4.133 4.350 0.006 0.000 0.197 256 E C 2.138 178.677 176.600 -0.102 0.000 1.004 256 E CA 1.638 57.991 56.400 -0.079 0.000 0.805 256 E CB -0.050 29.612 29.700 -0.062 0.000 0.744 256 E HN 0.543 nan 8.360 nan 0.000 0.451 257 K N -0.105 120.199 120.400 -0.161 0.000 2.001 257 K HA -0.120 4.204 4.320 0.006 0.000 0.208 257 K C 2.095 178.595 176.600 -0.167 0.000 1.048 257 K CA 1.233 57.426 56.287 -0.155 0.000 0.932 257 K CB -0.232 32.164 32.500 -0.174 0.000 0.715 257 K HN 0.159 nan 8.250 nan 0.000 0.437 258 A N 1.035 123.694 122.820 -0.267 0.000 1.933 258 A HA -0.168 4.156 4.320 0.006 0.000 0.218 258 A C 2.074 179.599 177.584 -0.098 0.000 1.175 258 A CA 1.258 53.168 52.037 -0.211 0.000 0.628 258 A CB -0.462 18.407 19.000 -0.219 0.000 0.814 258 A HN 0.398 nan 8.150 nan 0.000 0.444 259 Q N -0.575 119.231 119.800 0.010 0.000 2.124 259 Q HA -0.130 4.213 4.340 0.006 0.000 0.202 259 Q C 2.208 178.243 176.000 0.058 0.000 0.977 259 Q CA 1.493 57.371 55.803 0.126 0.000 0.850 259 Q CB -0.756 28.017 28.738 0.059 0.000 0.901 259 Q HN 0.673 nan 8.270 nan 0.000 0.429 260 G N 0.920 109.710 108.800 -0.017 0.000 2.422 260 G HA2 -0.191 3.773 3.960 0.006 0.000 0.218 260 G HA3 -0.191 3.773 3.960 0.006 0.000 0.218 260 G C 1.577 176.441 174.900 -0.060 0.000 1.146 260 G CA 0.418 45.496 45.100 -0.037 0.000 0.769 260 G HN 0.236 nan 8.290 nan 0.000 0.547 261 L N -1.115 120.050 121.223 -0.096 0.000 2.046 261 L HA -0.067 4.277 4.340 0.006 0.000 0.208 261 L C 2.664 179.448 176.870 -0.143 0.000 1.077 261 L CA 0.995 55.749 54.840 -0.144 0.000 0.747 261 L CB -0.552 41.388 42.059 -0.198 0.000 0.896 261 L HN 0.223 nan 8.230 nan 0.000 0.432 262 Y N -0.103 120.137 120.300 -0.101 0.000 2.207 262 Y HA -0.308 4.246 4.550 0.006 0.000 0.287 262 Y C 2.667 178.467 175.900 -0.167 0.000 1.156 262 Y CA 0.865 58.887 58.100 -0.130 0.000 1.182 262 Y CB -0.285 38.108 38.460 -0.112 0.000 0.979 262 Y HN 0.189 nan 8.280 nan 0.000 0.521 263 A N -0.025 122.799 122.820 0.008 0.000 1.855 263 A HA -0.141 4.183 4.320 0.006 0.000 0.215 263 A C 2.039 179.497 177.584 -0.210 0.000 1.191 263 A CA 1.699 53.684 52.037 -0.087 0.000 0.613 263 A CB -0.328 18.640 19.000 -0.055 0.000 0.829 263 A HN 0.297 nan 8.150 nan 0.000 0.442 264 E N -0.261 119.820 120.200 -0.198 0.000 2.140 264 E HA 0.055 4.409 4.350 0.006 0.000 0.191 264 E C 2.062 178.432 176.600 -0.383 0.000 0.973 264 E CA 0.629 56.874 56.400 -0.257 0.000 0.829 264 E CB -0.186 29.431 29.700 -0.137 0.000 0.781 264 E HN 0.641 nan 8.360 nan 0.000 0.466 265 L N 0.563 121.621 121.223 -0.274 0.000 2.168 265 L HA 0.029 4.373 4.340 0.006 0.000 0.203 265 L C 1.551 178.293 176.870 -0.214 0.000 1.078 265 L CA 0.645 55.359 54.840 -0.209 0.000 0.780 265 L CB -0.124 41.863 42.059 -0.120 0.000 0.939 265 L HN -0.019 nan 8.230 nan 0.000 0.451 266 N N -1.753 116.828 118.700 -0.198 0.000 2.356 266 N HA -0.014 4.730 4.740 0.006 0.000 0.178 266 N C -0.031 175.488 175.510 0.016 0.000 1.075 266 N CA 0.179 53.179 53.050 -0.082 0.000 0.889 266 N CB 0.133 38.578 38.487 -0.071 0.000 0.999 266 N HN 0.167 nan 8.380 nan 0.000 0.464 267 H N -0.603 118.466 119.070 -0.001 0.000 2.862 267 H HA -0.146 4.414 4.556 0.006 0.000 0.290 267 H C -0.505 174.788 175.328 -0.058 0.000 1.211 267 H CA 0.768 56.801 56.048 -0.026 0.000 1.140 267 H CB -1.811 28.001 29.762 0.083 0.000 1.341 267 H HN 0.468 nan 8.280 nan 0.000 0.392 268 E N -0.438 119.714 120.200 -0.080 0.000 2.254 268 E HA 0.373 4.727 4.350 0.006 0.000 0.261 268 E C -0.202 176.242 176.600 -0.261 0.000 1.051 268 E CA -0.841 55.456 56.400 -0.170 0.000 0.902 268 E CB 0.897 30.467 29.700 -0.217 0.000 1.168 268 E HN 0.149 nan 8.360 nan 0.000 0.423 269 Y N 1.122 121.428 120.300 0.011 0.000 2.383 269 Y HA 0.202 4.756 4.550 0.006 0.000 0.344 269 Y C -1.979 173.845 175.900 -0.126 0.000 0.986 269 Y CA -2.413 55.667 58.100 -0.033 0.000 1.175 269 Y CB 0.416 38.864 38.460 -0.021 0.000 1.152 269 Y HN 0.247 nan 8.280 nan 0.000 0.511 270 P HA -0.088 nan 4.420 nan 0.000 0.267 270 P C 0.853 178.093 177.300 -0.100 0.000 1.200 270 P CA 0.067 63.142 63.100 -0.042 0.000 0.772 270 P CB 0.933 32.637 31.700 0.007 0.000 0.855 271 V N 0.287 120.106 119.914 -0.159 0.000 2.719 271 V HA -0.009 4.115 4.120 0.006 0.000 0.252 271 V C 0.915 177.015 176.094 0.010 0.000 1.065 271 V CA 1.032 63.226 62.300 -0.177 0.000 1.086 271 V CB -1.093 30.631 31.823 -0.165 0.000 0.700 271 V HN 0.333 nan 8.190 nan 0.000 0.467 272 K N 1.938 122.346 120.400 0.013 0.000 2.379 272 K HA 0.139 4.463 4.320 0.006 0.000 0.284 272 K C 0.078 176.699 176.600 0.034 0.000 1.044 272 K CA -0.129 56.179 56.287 0.035 0.000 0.974 272 K CB 0.362 32.873 32.500 0.019 0.000 0.962 272 K HN 0.596 nan 8.250 nan 0.000 0.474 273 E N 1.895 122.121 120.200 0.044 0.000 2.392 273 E HA 0.047 4.401 4.350 0.006 0.000 0.264 273 E C 0.756 177.367 176.600 0.018 0.000 1.024 273 E CA 0.771 57.192 56.400 0.034 0.000 0.903 273 E CB 0.617 30.337 29.700 0.034 0.000 0.963 273 E HN 0.953 nan 8.360 nan 0.000 0.432 274 G N 2.625 111.433 108.800 0.013 0.000 2.176 274 G HA2 -0.221 3.743 3.960 0.006 0.000 0.253 274 G HA3 -0.221 3.743 3.960 0.006 0.000 0.253 274 G C 0.158 175.060 174.900 0.003 0.000 0.979 274 G CA -0.335 44.768 45.100 0.006 0.000 0.641 274 G HN 0.408 nan 8.290 nan 0.000 0.530 275 I N 1.977 122.551 120.570 0.007 0.000 2.304 275 I HA 0.345 4.518 4.170 0.006 0.000 0.291 275 I C 0.373 176.495 176.117 0.009 0.000 1.018 275 I CA -1.108 60.194 61.300 0.004 0.000 1.260 275 I CB 0.956 38.959 38.000 0.005 0.000 1.390 275 I HN 0.051 nan 8.210 nan 0.000 0.475 276 E N 7.585 127.787 120.200 0.002 0.000 2.373 276 E HA 0.256 4.610 4.350 0.006 0.000 0.267 276 E C -2.077 174.524 176.600 0.001 0.000 1.032 276 E CA -1.457 54.946 56.400 0.005 0.000 0.889 276 E CB 0.486 30.184 29.700 -0.003 0.000 0.984 276 E HN 0.313 nan 8.360 nan 0.000 0.425 277 P HA -0.029 nan 4.420 nan 0.000 0.273 277 P C -0.177 177.093 177.300 -0.051 0.000 1.250 277 P CA -0.232 62.856 63.100 -0.020 0.000 0.793 277 P CB 0.390 32.099 31.700 0.016 0.000 1.011 278 S N -0.135 115.516 115.700 -0.082 0.000 2.580 278 S HA 0.210 4.684 4.470 0.006 0.000 0.266 278 S C 1.437 175.998 174.600 -0.064 0.000 1.354 278 S CA 0.098 58.264 58.200 -0.056 0.000 1.008 278 S CB 0.010 63.210 63.200 0.000 0.000 0.898 278 S HN 0.511 nan 8.310 nan 0.000 0.555 279 A N 1.623 124.422 122.820 -0.035 0.000 1.940 279 A HA -0.033 4.291 4.320 0.006 0.000 0.219 279 A C 2.085 179.606 177.584 -0.104 0.000 1.176 279 A CA 1.532 53.543 52.037 -0.045 0.000 0.631 279 A CB -1.041 17.951 19.000 -0.013 0.000 0.814 279 A HN 0.859 nan 8.150 nan 0.000 0.446 280 I N -0.617 119.876 120.570 -0.127 0.000 2.179 280 I HA -0.225 3.948 4.170 0.006 0.000 0.242 280 I C 2.350 178.000 176.117 -0.779 0.000 1.088 280 I CA 1.306 62.437 61.300 -0.282 0.000 1.357 280 I CB -0.293 37.553 38.000 -0.257 0.000 1.051 280 I HN 0.167 nan 8.210 nan 0.000 0.409 281 V N 0.731 120.166 119.914 -0.799 0.000 2.427 281 V HA -0.254 3.870 4.120 0.006 0.000 0.248 281 V C 2.371 178.181 176.094 -0.475 0.000 1.051 281 V CA 1.690 63.302 62.300 -1.147 0.000 1.048 281 V CB -0.646 30.795 31.823 -0.636 0.000 0.666 281 V HN 0.372 nan 8.190 nan 0.000 0.456 282 K N 0.293 120.561 120.400 -0.220 0.000 2.097 282 K HA -0.117 4.207 4.320 0.006 0.000 0.206 282 K C 2.183 178.789 176.600 0.010 0.000 1.049 282 K CA 1.396 57.660 56.287 -0.039 0.000 0.933 282 K CB -0.578 31.909 32.500 -0.022 0.000 0.717 282 K HN 0.564 nan 8.250 nan 0.000 0.442 283 G N 0.496 109.261 108.800 -0.058 0.000 2.470 283 G HA2 -0.189 3.775 3.960 0.006 0.000 0.220 283 G HA3 -0.189 3.775 3.960 0.006 0.000 0.220 283 G C 0.756 175.816 174.900 0.266 0.000 1.121 283 G CA 0.192 45.334 45.100 0.071 0.000 0.766 283 G HN 0.280 nan 8.290 nan 0.000 0.553 284 W N 0.854 122.291 121.300 0.228 0.000 2.595 284 W HA 0.338 5.002 4.660 0.006 0.000 0.257 284 W C 1.497 178.223 176.519 0.345 0.000 1.267 284 W CA 0.078 57.608 57.345 0.309 0.000 1.300 284 W CB -1.095 28.647 29.460 0.471 0.000 1.120 284 W HN 0.423 nan 8.180 nan 0.000 0.618 285 G N 0.203 109.259 108.800 0.427 0.000 2.795 285 G HA2 -0.154 3.810 3.960 0.006 0.000 0.664 285 G HA3 -0.154 3.810 3.960 0.006 0.000 0.664 285 G C 0.231 175.273 174.900 0.237 0.000 1.381 285 G CA -0.347 44.922 45.100 0.282 0.000 0.853 285 G HN 0.242 nan 8.290 nan 0.000 0.545 286 T N -1.813 112.789 114.554 0.080 0.000 2.852 286 T HA 0.922 5.276 4.350 0.006 0.000 0.281 286 T C 0.120 174.773 174.700 -0.078 0.000 0.993 286 T CA 0.572 62.599 62.100 -0.121 0.000 0.933 286 T CB 1.629 70.379 68.868 -0.197 0.000 1.187 286 T HN 2.085 nan 8.240 nan 0.000 0.559 287 F N -2.882 116.897 119.950 -0.284 0.000 2.773 287 F HA 0.623 5.153 4.527 0.006 0.000 0.314 287 F C -0.849 174.863 175.800 -0.146 0.000 1.160 287 F CA -1.615 56.250 58.000 -0.226 0.000 0.920 287 F CB 1.562 40.315 39.000 -0.413 0.000 1.323 287 F HN 0.711 nan 8.300 nan 0.000 0.457 288 K N 2.067 122.552 120.400 0.141 0.000 2.310 288 K HA 0.382 4.706 4.320 0.006 0.000 0.290 288 K C -0.163 176.558 176.600 0.202 0.000 1.077 288 K CA -0.134 56.197 56.287 0.073 0.000 0.922 288 K CB 0.792 33.339 32.500 0.077 0.000 1.057 288 K HN 0.809 nan 8.250 nan 0.000 0.479 289 S N 3.418 119.164 115.700 0.076 0.000 2.580 289 S HA -0.008 4.466 4.470 0.006 0.000 0.274 289 S C -0.196 174.496 174.600 0.154 0.000 1.329 289 S CA -0.675 57.630 58.200 0.174 0.000 1.036 289 S CB 0.792 64.024 63.200 0.054 0.000 0.919 289 S HN 0.727 nan 8.310 nan 0.000 0.515 290 D N 1.612 122.134 120.400 0.204 0.000 2.493 290 D HA 0.012 4.656 4.640 0.006 0.000 0.240 290 D C 1.380 177.769 176.300 0.148 0.000 1.142 290 D CA 0.480 54.602 54.000 0.203 0.000 0.872 290 D CB 1.099 42.065 40.800 0.276 0.000 1.173 290 D HN 0.697 nan 8.370 nan 0.000 0.467 291 T N 1.600 116.236 114.554 0.136 0.000 3.148 291 T HA 0.049 4.403 4.350 0.006 0.000 0.253 291 T C 1.513 176.273 174.700 0.099 0.000 1.134 291 T CA -0.486 61.668 62.100 0.091 0.000 1.051 291 T CB -0.220 68.687 68.868 0.064 0.000 0.959 291 T HN 0.462 nan 8.240 nan 0.000 0.525 292 I N 2.176 122.835 120.570 0.150 0.000 2.845 292 I HA 0.009 4.183 4.170 0.006 0.000 0.296 292 I C 0.310 176.460 176.117 0.055 0.000 1.216 292 I CA -0.097 61.263 61.300 0.100 0.000 1.438 292 I CB 0.471 38.514 38.000 0.073 0.000 1.342 292 I HN 0.110 nan 8.210 nan 0.000 0.577 293 K N 6.985 127.404 120.400 0.031 0.000 2.382 293 K HA 0.067 4.391 4.320 0.006 0.000 0.275 293 K C 0.964 177.585 176.600 0.035 0.000 1.009 293 K CA -0.316 55.990 56.287 0.031 0.000 0.970 293 K CB 0.998 33.513 32.500 0.025 0.000 0.934 293 K HN 0.660 nan 8.250 nan 0.000 0.479 294 L N 2.283 123.544 121.223 0.063 0.000 2.043 294 L HA -0.265 4.078 4.340 0.006 0.000 0.212 294 L C 1.869 178.730 176.870 -0.016 0.000 1.075 294 L CA 1.612 56.471 54.840 0.032 0.000 0.752 294 L CB -0.257 41.846 42.059 0.073 0.000 0.891 294 L HN 0.639 nan 8.230 nan 0.000 0.432 295 E N -0.237 119.980 120.200 0.027 0.000 2.204 295 E HA -0.194 4.160 4.350 0.006 0.000 0.195 295 E C 1.648 178.240 176.600 -0.013 0.000 0.990 295 E CA 1.004 57.406 56.400 0.003 0.000 0.821 295 E CB -0.094 29.646 29.700 0.066 0.000 0.750 295 E HN 0.411 nan 8.360 nan 0.000 0.477 296 D N -0.228 120.166 120.400 -0.009 0.000 2.317 296 D HA -0.018 4.626 4.640 0.006 0.000 0.211 296 D C 1.710 177.982 176.300 -0.047 0.000 0.966 296 D CA 0.455 54.437 54.000 -0.030 0.000 0.876 296 D CB 0.127 40.905 40.800 -0.037 0.000 0.927 296 D HN 0.252 nan 8.370 nan 0.000 0.519 297 I N 1.252 121.804 120.570 -0.029 0.000 2.162 297 I HA -0.201 3.973 4.170 0.006 0.000 0.238 297 I C 2.556 178.680 176.117 0.013 0.000 1.076 297 I CA 0.944 62.240 61.300 -0.006 0.000 1.353 297 I CB -0.271 37.755 38.000 0.043 0.000 1.063 297 I HN -0.097 nan 8.210 nan 0.000 0.408 298 A N 0.780 123.592 122.820 -0.013 0.000 1.978 298 A HA -0.279 4.045 4.320 0.006 0.000 0.220 298 A C 2.360 179.954 177.584 0.017 0.000 1.170 298 A CA 1.967 53.994 52.037 -0.017 0.000 0.636 298 A CB -0.652 18.277 19.000 -0.117 0.000 0.810 298 A HN 0.401 nan 8.150 nan 0.000 0.448 299 K N -0.274 120.125 120.400 -0.002 0.000 2.160 299 K HA -0.172 4.152 4.320 0.006 0.000 0.206 299 K C 0.767 177.380 176.600 0.021 0.000 1.047 299 K CA 1.674 57.963 56.287 0.003 0.000 0.930 299 K CB -0.158 32.335 32.500 -0.011 0.000 0.720 299 K HN 0.490 nan 8.250 nan 0.000 0.450 300 N N -0.391 118.324 118.700 0.024 0.000 2.236 300 N HA -0.053 4.691 4.740 0.006 0.000 0.196 300 N C 0.815 176.352 175.510 0.045 0.000 1.114 300 N CA 0.065 53.124 53.050 0.016 0.000 0.859 300 N CB 0.171 38.642 38.487 -0.027 0.000 0.982 300 N HN 0.247 nan 8.380 nan 0.000 0.493 301 Y N 2.398 122.678 120.300 -0.034 0.000 2.128 301 Y HA -0.231 4.322 4.550 0.005 0.000 0.284 301 Y C 2.554 178.447 175.900 -0.012 0.000 1.154 301 Y CA 1.912 59.995 58.100 -0.029 0.000 1.149 301 Y CB 0.127 38.559 38.460 -0.046 0.000 0.976 301 Y HN 0.118 nan 8.280 nan 0.000 0.505 302 E N -0.148 120.150 120.200 0.163 0.000 2.058 302 E HA -0.255 4.099 4.350 0.006 0.000 0.194 302 E C 2.246 178.847 176.600 0.003 0.000 0.997 302 E CA 1.210 57.665 56.400 0.091 0.000 0.801 302 E CB -0.352 29.400 29.700 0.086 0.000 0.746 302 E HN 0.539 nan 8.360 nan 0.000 0.450 303 A N 1.073 123.891 122.820 -0.002 0.000 1.933 303 A HA -0.079 4.245 4.320 0.006 0.000 0.218 303 A C 2.380 179.940 177.584 -0.040 0.000 1.175 303 A CA 1.776 53.804 52.037 -0.015 0.000 0.628 303 A CB -0.728 18.268 19.000 -0.007 0.000 0.814 303 A HN 0.433 nan 8.150 nan 0.000 0.444 304 A N -0.590 122.186 122.820 -0.074 0.000 1.898 304 A HA -0.006 4.318 4.320 0.006 0.000 0.216 304 A C 2.108 179.627 177.584 -0.108 0.000 1.181 304 A CA 1.647 53.637 52.037 -0.077 0.000 0.620 304 A CB -0.597 18.344 19.000 -0.099 0.000 0.819 304 A HN 0.617 nan 8.150 nan 0.000 0.442 305 L N 0.007 121.107 121.223 -0.204 0.000 2.083 305 L HA -0.126 4.218 4.340 0.006 0.000 0.209 305 L C 2.288 179.124 176.870 -0.057 0.000 1.083 305 L CA 2.506 57.252 54.840 -0.156 0.000 0.752 305 L CB -0.488 41.473 42.059 -0.163 0.000 0.899 305 L HN 0.471 nan 8.230 nan 0.000 0.433 306 K N -0.742 119.634 120.400 -0.040 0.000 2.057 306 K HA -0.170 4.154 4.320 0.006 0.000 0.207 306 K C 2.063 178.653 176.600 -0.017 0.000 1.049 306 K CA 1.663 57.941 56.287 -0.016 0.000 0.931 306 K CB -0.190 32.305 32.500 -0.009 0.000 0.714 306 K HN 0.394 nan 8.250 nan 0.000 0.440 307 L N 0.435 121.640 121.223 -0.029 0.000 2.046 307 L HA -0.170 4.174 4.340 0.006 0.000 0.208 307 L C 2.370 179.217 176.870 -0.038 0.000 1.077 307 L CA 0.792 55.610 54.840 -0.036 0.000 0.747 307 L CB -0.418 41.609 42.059 -0.054 0.000 0.896 307 L HN 0.041 nan 8.230 nan 0.000 0.432 308 V N 0.219 120.107 119.914 -0.044 0.000 2.332 308 V HA -0.332 3.792 4.120 0.006 0.000 0.248 308 V C 2.202 178.322 176.094 0.044 0.000 1.055 308 V CA 2.236 64.526 62.300 -0.016 0.000 1.038 308 V CB -0.499 31.314 31.823 -0.015 0.000 0.651 308 V HN 0.501 nan 8.190 nan 0.000 0.450 309 D N -0.087 120.328 120.400 0.025 0.000 2.117 309 D HA -0.185 4.458 4.640 0.006 0.000 0.198 309 D C 2.146 178.462 176.300 0.028 0.000 0.982 309 D CA 1.525 55.545 54.000 0.033 0.000 0.828 309 D CB -0.074 40.739 40.800 0.022 0.000 0.967 309 D HN 0.544 nan 8.370 nan 0.000 0.464 310 E N -0.420 119.788 120.200 0.014 0.000 2.077 310 E HA -0.146 4.208 4.350 0.006 0.000 0.193 310 E C 2.206 178.811 176.600 0.009 0.000 0.989 310 E CA 1.439 57.843 56.400 0.007 0.000 0.800 310 E CB -0.022 29.677 29.700 -0.002 0.000 0.746 310 E HN 0.412 nan 8.360 nan 0.000 0.452 311 V N -1.492 118.433 119.914 0.018 0.000 3.461 311 V HA 0.044 4.168 4.120 0.006 0.000 0.267 311 V C 0.218 176.332 176.094 0.032 0.000 1.186 311 V CA -0.003 62.309 62.300 0.019 0.000 1.154 311 V CB -0.259 31.580 31.823 0.027 0.000 0.802 311 V HN 0.091 nan 8.190 nan 0.000 0.474 312 K N -0.305 120.128 120.400 0.055 0.000 3.419 312 K HA -0.280 4.044 4.320 0.006 0.000 0.272 312 K C 0.362 177.011 176.600 0.082 0.000 0.973 312 K CA 0.983 57.306 56.287 0.061 0.000 0.749 312 K CB -2.340 30.174 32.500 0.023 0.000 1.403 312 K HN 0.664 nan 8.250 nan 0.000 0.456 313 F N 1.372 121.317 119.950 -0.008 0.000 2.161 313 F HA -0.206 4.324 4.527 0.006 0.000 0.300 313 F C 1.579 177.402 175.800 0.038 0.000 1.089 313 F CA 1.914 59.911 58.000 -0.005 0.000 1.282 313 F CB 0.269 39.265 39.000 -0.008 0.000 1.010 313 F HN 0.184 nan 8.300 nan 0.000 0.485 314 D N -0.328 120.188 120.400 0.193 0.000 2.349 314 D HA -0.062 4.581 4.640 0.006 0.000 0.215 314 D C 0.251 176.597 176.300 0.078 0.000 1.016 314 D CA 0.425 54.506 54.000 0.136 0.000 0.870 314 D CB -0.525 40.373 40.800 0.163 0.000 0.917 314 D HN 0.343 nan 8.370 nan 0.000 0.524 315 D N -0.016 120.417 120.400 0.055 0.000 2.343 315 D HA -0.046 4.598 4.640 0.006 0.000 0.255 315 D C -0.424 175.928 176.300 0.086 0.000 1.187 315 D CA -0.259 53.776 54.000 0.059 0.000 0.875 315 D CB 0.558 41.371 40.800 0.023 0.000 1.136 315 D HN -0.065 nan 8.370 nan 0.000 0.469 316 F N 2.738 122.650 119.950 -0.064 0.000 2.708 316 F HA 0.060 4.590 4.527 0.006 0.000 0.300 316 F C 1.965 177.732 175.800 -0.054 0.000 1.118 316 F CA -0.204 57.753 58.000 -0.073 0.000 1.307 316 F CB 0.139 39.100 39.000 -0.064 0.000 0.986 316 F HN 0.340 nan 8.300 nan 0.000 0.522 317 S N -0.557 115.118 115.700 -0.042 0.000 2.489 317 S HA 0.400 4.874 4.470 0.006 0.000 0.228 317 S C 0.643 175.162 174.600 -0.135 0.000 0.995 317 S CA 0.963 59.126 58.200 -0.061 0.000 0.934 317 S CB -0.408 62.778 63.200 -0.023 0.000 0.771 317 S HN 0.467 nan 8.310 nan 0.000 0.522 318 E N 0.000 120.079 120.200 -0.201 0.000 2.725 318 E HA 0.000 4.354 4.350 0.006 0.000 0.291 318 E CA 0.000 56.280 56.400 -0.201 0.000 0.976 318 E CB 0.000 nan 29.700 nan 0.000 0.812 318 E HN 0.000 nan 8.360 nan 0.000 0.440