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 1q1p_1_A DATA FIRST_RESID 2 DATA SEQUENCE WVIPPISCPE NEKGEFPKNL VQIKSNRDKE TKVFYSITGQ GADKPPVGVF DATA SEQUENCE IIERETGWLK VTQPLDREAI AKYILYSHAV SSNGEAVEDP MEIVITVTDQ DATA SEQUENCE NDNRPEFTQE VFEGSVAEGA VPGTSVMKVS ATDADDDVNT YNAAIAYTIV DATA SEQUENCE SQDPELPHKN MFTVNRDTGV ISVLTSGLDR ESYPTYTLVV QAADLQGEGL DATA SEQUENCE STTAKAVITV KD 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 2 W HA 0.000 nan 4.660 nan 0.000 0.303 2 W C 0.000 176.510 176.519 -0.016 0.000 1.175 2 W CA 0.000 57.338 57.345 -0.012 0.000 1.226 2 W CB 0.000 29.453 29.460 -0.012 0.000 1.126 3 V N -0.697 119.365 119.914 0.246 0.000 3.165 3 V HA 0.747 4.848 4.120 -0.032 0.000 0.309 3 V C -1.265 174.886 176.094 0.094 0.000 1.267 3 V CA -1.305 61.069 62.300 0.124 0.000 1.067 3 V CB 1.841 33.706 31.823 0.069 0.000 1.082 3 V HN 0.432 nan 8.190 nan 0.000 0.451 4 I N 3.635 124.230 120.570 0.042 0.000 2.371 4 I HA 0.588 4.738 4.170 -0.032 0.000 0.290 4 I C -1.731 174.393 176.117 0.010 0.000 1.028 4 I CA -1.768 59.540 61.300 0.013 0.000 1.345 4 I CB 0.903 38.893 38.000 -0.018 0.000 1.407 4 I HN 0.800 nan 8.210 nan 0.000 0.501 5 P HA 0.430 nan 4.420 nan 0.000 0.276 5 P C -2.719 174.578 177.300 -0.006 0.000 1.244 5 P CA -1.084 62.023 63.100 0.011 0.000 0.801 5 P CB 0.019 31.732 31.700 0.021 0.000 1.006 6 P HA 0.396 nan 4.420 nan 0.000 0.279 6 P C -0.591 176.707 177.300 -0.003 0.000 1.282 6 P CA -0.350 62.742 63.100 -0.014 0.000 0.788 6 P CB 0.886 32.579 31.700 -0.011 0.000 1.139 7 I N 0.224 120.793 120.570 -0.003 0.000 2.411 7 I HA 0.270 4.421 4.170 -0.032 0.000 0.284 7 I C 0.056 176.201 176.117 0.046 0.000 1.012 7 I CA -0.573 60.739 61.300 0.020 0.000 1.119 7 I CB 1.565 39.568 38.000 0.005 0.000 1.261 7 I HN 0.282 nan 8.210 nan 0.000 0.448 8 S N 4.585 120.320 115.700 0.060 0.000 2.500 8 S HA 0.626 5.076 4.470 -0.032 0.000 0.301 8 S C -0.844 173.814 174.600 0.097 0.000 1.092 8 S CA -0.735 57.510 58.200 0.076 0.000 1.030 8 S CB 2.012 65.243 63.200 0.051 0.000 1.031 8 S HN 0.740 nan 8.310 nan 0.000 0.483 9 C N 4.046 123.423 119.300 0.129 0.000 2.346 9 C HA 0.651 5.092 4.460 -0.032 0.000 0.326 9 C C -2.948 172.113 174.990 0.118 0.000 1.224 9 C CA -1.808 57.293 59.018 0.138 0.000 1.408 9 C CB 0.355 28.216 27.740 0.202 0.000 2.089 9 C HN 0.789 nan 8.230 nan 0.000 0.456 10 P HA 0.063 nan 4.420 nan 0.000 0.257 10 P C -0.012 177.339 177.300 0.086 0.000 1.189 10 P CA 0.707 63.852 63.100 0.075 0.000 0.780 10 P CB 0.296 32.031 31.700 0.058 0.000 0.772 11 E N 3.387 123.634 120.200 0.079 0.000 2.468 11 E HA -0.117 4.214 4.350 -0.032 0.000 0.263 11 E C -0.051 176.592 176.600 0.072 0.000 1.192 11 E CA -0.360 56.087 56.400 0.078 0.000 1.016 11 E CB -0.217 29.519 29.700 0.061 0.000 0.980 11 E HN 0.229 nan 8.360 nan 0.000 0.467 12 N N -0.212 118.528 118.700 0.068 0.000 2.708 12 N HA -0.202 4.519 4.740 -0.032 0.000 0.249 12 N C -1.114 174.456 175.510 0.100 0.000 1.097 12 N CA 1.410 54.500 53.050 0.067 0.000 0.710 12 N CB -1.218 37.296 38.487 0.046 0.000 1.032 12 N HN 0.564 nan 8.380 nan 0.000 0.551 13 E N 0.196 120.490 120.200 0.157 0.000 2.404 13 E HA 0.094 4.424 4.350 -0.032 0.000 0.261 13 E C 1.156 177.930 176.600 0.289 0.000 1.074 13 E CA 0.315 56.828 56.400 0.190 0.000 0.917 13 E CB 0.738 30.561 29.700 0.206 0.000 0.965 13 E HN 0.476 nan 8.360 nan 0.000 0.433 14 K N 1.167 121.628 120.400 0.101 0.000 4.643 14 K HA 0.489 4.790 4.320 -0.032 0.000 0.226 14 K C 1.139 177.619 176.600 -0.200 0.000 1.147 14 K CA -0.102 56.226 56.287 0.069 0.000 1.941 14 K CB -0.703 31.817 32.500 0.033 0.000 2.803 14 K HN 0.575 nan 8.250 nan 0.000 0.590 15 G N 1.153 109.855 108.800 -0.163 0.000 2.602 15 G HA2 -0.313 3.628 3.960 -0.032 0.000 0.317 15 G HA3 -0.313 3.628 3.960 -0.032 0.000 0.317 15 G C -0.790 173.941 174.900 -0.281 0.000 1.327 15 G CA 0.613 45.579 45.100 -0.224 0.000 0.971 15 G HN 0.643 nan 8.290 nan 0.000 0.540 16 E N -0.804 119.191 120.200 -0.342 0.000 2.207 16 E HA 0.625 4.956 4.350 -0.032 0.000 0.270 16 E C -1.197 175.142 176.600 -0.435 0.000 0.927 16 E CA -0.490 55.749 56.400 -0.268 0.000 0.799 16 E CB 1.563 31.182 29.700 -0.135 0.000 1.172 16 E HN 0.235 nan 8.360 nan 0.000 0.404 17 F N 1.994 121.918 119.950 -0.043 0.000 2.532 17 F HA 0.393 4.915 4.527 -0.008 0.000 0.321 17 F C -1.738 174.033 175.800 -0.049 0.000 1.089 17 F CA -1.767 56.202 58.000 -0.051 0.000 0.926 17 F CB 1.205 40.171 39.000 -0.058 0.000 1.168 17 F HN 0.288 nan 8.300 nan 0.000 0.459 18 P HA 0.454 nan 4.420 nan 0.000 0.280 18 P C -1.729 175.592 177.300 0.035 0.000 1.272 18 P CA -0.763 62.432 63.100 0.159 0.000 0.819 18 P CB 1.668 33.423 31.700 0.092 0.000 1.122 19 K N 1.016 121.446 120.400 0.050 0.000 2.316 19 K HA 0.398 4.699 4.320 -0.032 0.000 0.251 19 K C -0.584 176.042 176.600 0.043 0.000 0.934 19 K CA -0.836 55.442 56.287 -0.015 0.000 0.802 19 K CB 1.275 33.753 32.500 -0.036 0.000 1.171 19 K HN 0.240 nan 8.250 nan 0.000 0.426 20 N N 2.829 121.521 118.700 -0.014 0.000 2.401 20 N HA 0.141 4.862 4.740 -0.032 0.000 0.255 20 N C 0.530 176.194 175.510 0.257 0.000 1.110 20 N CA 0.012 53.106 53.050 0.072 0.000 0.949 20 N CB 0.501 38.754 38.487 -0.391 0.000 1.110 20 N HN 0.456 nan 8.380 nan 0.000 0.490 21 L N 1.102 122.536 121.223 0.351 0.000 1.883 21 L HA 0.205 4.526 4.340 -0.032 0.000 0.221 21 L C 0.946 178.031 176.870 0.357 0.000 1.122 21 L CA 0.560 55.578 54.840 0.296 0.000 1.006 21 L CB -0.345 41.853 42.059 0.232 0.000 0.960 21 L HN 0.246 nan 8.230 nan 0.000 0.533 22 V N -1.599 118.403 119.914 0.147 0.000 3.181 22 V HA 0.313 4.414 4.120 -0.032 0.000 0.314 22 V C -0.924 174.829 176.094 -0.568 0.000 1.173 22 V CA -0.581 61.637 62.300 -0.137 0.000 1.052 22 V CB 1.985 33.729 31.823 -0.133 0.000 1.123 22 V HN 0.477 nan 8.190 nan 0.000 0.454 23 Q N 1.999 121.254 119.800 -0.908 0.000 2.293 23 Q HA 0.472 4.793 4.340 -0.032 0.000 0.261 23 Q C -1.238 174.404 176.000 -0.597 0.000 0.960 23 Q CA -0.687 54.464 55.803 -1.087 0.000 0.882 23 Q CB 1.610 29.544 28.738 -1.339 0.000 1.275 23 Q HN 0.648 nan 8.270 nan 0.000 0.445 24 I N 3.189 123.434 120.570 -0.542 0.000 2.577 24 I HA 0.420 4.571 4.170 -0.032 0.000 0.300 24 I C -0.031 175.762 176.117 -0.540 0.000 0.990 24 I CA -0.032 60.967 61.300 -0.502 0.000 1.283 24 I CB 1.505 39.153 38.000 -0.586 0.000 1.411 24 I HN 0.706 nan 8.210 nan 0.000 0.515 25 K N 2.224 122.373 120.400 -0.418 0.000 2.533 25 K HA 0.536 4.837 4.320 -0.032 0.000 0.284 25 K C -1.435 175.117 176.600 -0.080 0.000 1.025 25 K CA -0.516 55.624 56.287 -0.245 0.000 0.900 25 K CB 2.014 34.441 32.500 -0.122 0.000 1.519 25 K HN 0.531 nan 8.250 nan 0.000 0.432 26 S N 1.134 116.881 115.700 0.078 0.000 2.599 26 S HA 0.192 4.643 4.470 -0.032 0.000 0.269 26 S C -0.539 174.115 174.600 0.089 0.000 1.135 26 S CA -0.641 57.624 58.200 0.108 0.000 1.027 26 S CB 0.419 63.742 63.200 0.206 0.000 1.129 26 S HN 0.746 nan 8.310 nan 0.000 0.458 27 N N 2.878 121.605 118.700 0.046 0.000 2.387 27 N HA -0.197 4.524 4.740 -0.032 0.000 0.197 27 N C 0.708 176.236 175.510 0.030 0.000 1.001 27 N CA 1.241 54.310 53.050 0.031 0.000 0.906 27 N CB -0.338 38.160 38.487 0.018 0.000 0.961 27 N HN 0.522 nan 8.380 nan 0.000 0.452 28 R N 0.544 121.065 120.500 0.035 0.000 4.054 28 R HA 0.086 4.406 4.340 -0.032 0.000 0.227 28 R C 0.339 176.647 176.300 0.013 0.000 1.902 28 R CA 0.111 56.219 56.100 0.014 0.000 1.590 28 R CB -0.214 30.086 30.300 0.001 0.000 1.245 28 R HN 0.219 nan 8.270 nan 0.000 0.647 29 D N 0.896 121.315 120.400 0.032 0.000 2.120 29 D HA -0.056 4.565 4.640 -0.032 0.000 0.202 29 D C 0.974 177.284 176.300 0.017 0.000 0.972 29 D CA 1.225 55.249 54.000 0.040 0.000 0.837 29 D CB 0.364 41.197 40.800 0.055 0.000 0.989 29 D HN 0.196 nan 8.370 nan 0.000 0.469 30 K N -0.066 120.341 120.400 0.011 0.000 2.354 30 K HA 0.082 4.383 4.320 -0.032 0.000 0.194 30 K C 1.483 178.079 176.600 -0.006 0.000 1.045 30 K CA 0.141 56.430 56.287 0.004 0.000 1.026 30 K CB 0.672 33.177 32.500 0.008 0.000 0.866 30 K HN -0.077 nan 8.250 nan 0.000 0.530 31 E N 0.566 120.761 120.200 -0.008 0.000 2.112 31 E HA -0.062 4.269 4.350 -0.032 0.000 0.190 31 E C 1.432 178.014 176.600 -0.029 0.000 0.979 31 E CA 1.098 57.489 56.400 -0.015 0.000 0.814 31 E CB -0.023 29.670 29.700 -0.011 0.000 0.762 31 E HN 0.258 nan 8.360 nan 0.000 0.460 32 T N -1.602 112.927 114.554 -0.042 0.000 2.597 32 T HA 0.484 4.815 4.350 -0.032 0.000 0.247 32 T C -1.415 173.227 174.700 -0.096 0.000 0.894 32 T CA -0.617 61.441 62.100 -0.070 0.000 1.250 32 T CB 0.870 69.686 68.868 -0.087 0.000 1.600 32 T HN -0.128 nan 8.240 nan 0.000 0.456 33 K N 1.254 121.554 120.400 -0.166 0.000 2.376 33 K HA 0.699 4.999 4.320 -0.032 0.000 0.257 33 K C -1.459 174.906 176.600 -0.392 0.000 0.939 33 K CA -0.601 55.547 56.287 -0.232 0.000 0.809 33 K CB 1.542 33.892 32.500 -0.250 0.000 1.121 33 K HN 0.559 nan 8.250 nan 0.000 0.425 34 V N 3.593 123.300 119.914 -0.344 0.000 2.769 34 V HA 0.592 4.693 4.120 -0.032 0.000 0.312 34 V C -0.675 175.190 176.094 -0.381 0.000 1.061 34 V CA -0.881 61.159 62.300 -0.433 0.000 0.931 34 V CB 1.670 33.283 31.823 -0.351 0.000 1.010 34 V HN 0.644 nan 8.190 nan 0.000 0.433 35 F N 1.983 121.688 119.950 -0.408 0.000 2.445 35 F HA 0.548 5.055 4.527 -0.032 0.000 0.348 35 F C -0.649 174.991 175.800 -0.266 0.000 1.125 35 F CA -0.833 56.966 58.000 -0.335 0.000 0.983 35 F CB 1.509 40.427 39.000 -0.135 0.000 1.198 35 F HN 0.459 nan 8.300 nan 0.000 0.436 36 Y N 1.698 122.131 120.300 0.221 0.000 2.359 36 Y HA 0.365 4.897 4.550 -0.029 0.000 0.330 36 Y C 0.597 176.580 175.900 0.138 0.000 1.143 36 Y CA -0.768 57.422 58.100 0.150 0.000 1.318 36 Y CB 0.980 39.503 38.460 0.105 0.000 1.234 36 Y HN 0.477 nan 8.280 nan 0.000 0.522 37 S N 3.192 119.090 115.700 0.329 0.000 2.685 37 S HA 0.885 5.335 4.470 -0.032 0.000 0.282 37 S C -0.911 173.863 174.600 0.290 0.000 1.159 37 S CA -1.071 57.282 58.200 0.255 0.000 0.833 37 S CB 2.065 65.381 63.200 0.192 0.000 1.151 37 S HN 0.673 nan 8.310 nan 0.000 0.485 38 I N -1.029 119.689 120.570 0.247 0.000 2.686 38 I HA 0.820 4.971 4.170 -0.032 0.000 0.295 38 I C -1.045 175.210 176.117 0.230 0.000 1.114 38 I CA -0.714 60.716 61.300 0.216 0.000 1.038 38 I CB 2.331 40.398 38.000 0.111 0.000 1.238 38 I HN 0.829 nan 8.210 nan 0.000 0.420 39 T N 1.399 116.106 114.554 0.255 0.000 2.908 39 T HA 0.973 5.304 4.350 -0.032 0.000 0.290 39 T C 0.025 174.839 174.700 0.190 0.000 1.034 39 T CA -0.314 61.930 62.100 0.239 0.000 1.010 39 T CB 1.682 70.750 68.868 0.333 0.000 1.068 39 T HN 1.829 nan 8.240 nan 0.000 0.481 40 G N 0.832 109.722 108.800 0.149 0.000 2.347 40 G HA2 0.244 4.185 3.960 -0.032 0.000 0.341 40 G HA3 0.244 4.185 3.960 -0.032 0.000 0.341 40 G C -1.720 173.247 174.900 0.112 0.000 1.287 40 G CA -1.142 44.036 45.100 0.130 0.000 0.984 40 G HN 0.870 nan 8.290 nan 0.000 0.526 41 Q N -0.197 119.677 119.800 0.122 0.000 2.267 41 Q HA 0.499 4.820 4.340 -0.032 0.000 0.255 41 Q C 1.119 177.224 176.000 0.176 0.000 0.923 41 Q CA 1.253 57.139 55.803 0.138 0.000 0.925 41 Q CB 1.350 30.173 28.738 0.142 0.000 1.195 41 Q HN 2.321 nan 8.270 nan 0.000 0.417 42 G N 1.180 110.066 108.800 0.143 0.000 2.194 42 G HA2 -0.276 3.664 3.960 -0.032 0.000 0.236 42 G HA3 -0.276 3.664 3.960 -0.032 0.000 0.236 42 G C 0.337 175.340 174.900 0.173 0.000 0.987 42 G CA 0.302 45.472 45.100 0.117 0.000 0.635 42 G HN 0.763 nan 8.290 nan 0.000 0.520 43 A N 0.444 123.342 122.820 0.130 0.000 2.385 43 A HA 0.606 4.907 4.320 -0.032 0.000 0.209 43 A C 1.250 178.892 177.584 0.096 0.000 2.123 43 A CA 1.141 53.254 52.037 0.127 0.000 1.674 43 A CB -0.194 18.868 19.000 0.103 0.000 1.212 43 A HN 0.662 nan 8.150 nan 0.000 0.422 44 D N 0.226 120.682 120.400 0.093 0.000 2.561 44 D HA 0.267 4.888 4.640 -0.032 0.000 0.232 44 D C -0.120 176.220 176.300 0.067 0.000 1.198 44 D CA 0.257 54.302 54.000 0.075 0.000 0.826 44 D CB 0.117 40.964 40.800 0.078 0.000 0.992 44 D HN 0.288 nan 8.370 nan 0.000 0.490 45 K N 0.108 120.551 120.400 0.071 0.000 2.597 45 K HA 0.323 4.624 4.320 -0.032 0.000 0.282 45 K C -3.019 173.622 176.600 0.069 0.000 0.975 45 K CA -2.000 54.326 56.287 0.065 0.000 0.867 45 K CB 2.391 34.933 32.500 0.070 0.000 1.465 45 K HN -0.266 nan 8.250 nan 0.000 0.417 46 P HA -0.066 nan 4.420 nan 0.000 0.257 46 P C -2.475 174.879 177.300 0.090 0.000 1.162 46 P CA -0.338 62.798 63.100 0.059 0.000 0.762 46 P CB -0.263 31.466 31.700 0.048 0.000 0.753 47 P HA -0.006 nan 4.420 nan 0.000 0.276 47 P C -0.468 176.856 177.300 0.041 0.000 1.235 47 P CA 0.068 63.204 63.100 0.060 0.000 0.772 47 P CB 0.508 32.245 31.700 0.061 0.000 0.871 48 V N 3.273 123.201 119.914 0.024 0.000 2.493 48 V HA 0.152 4.252 4.120 -0.032 0.000 0.292 48 V C 1.716 177.811 176.094 0.002 0.000 1.016 48 V CA 0.726 63.037 62.300 0.019 0.000 1.097 48 V CB -0.960 30.870 31.823 0.011 0.000 0.947 48 V HN 0.996 nan 8.190 nan 0.000 0.479 49 G N 4.077 112.891 108.800 0.023 0.000 2.357 49 G HA2 -0.181 3.760 3.960 -0.032 0.000 0.282 49 G HA3 -0.181 3.760 3.960 -0.032 0.000 0.282 49 G C 0.425 175.302 174.900 -0.039 0.000 0.910 49 G CA 0.399 45.511 45.100 0.020 0.000 1.267 49 G HN 0.932 nan 8.290 nan 0.000 0.476 50 V N -0.705 119.160 119.914 -0.083 0.000 3.608 50 V HA 0.341 4.442 4.120 -0.032 0.000 0.269 50 V C 0.738 176.555 176.094 -0.461 0.000 1.245 50 V CA 0.759 62.894 62.300 -0.275 0.000 1.138 50 V CB -0.434 31.173 31.823 -0.360 0.000 0.841 50 V HN 0.388 nan 8.190 nan 0.000 0.451 51 F N 0.636 120.522 119.950 -0.107 0.000 2.540 51 F HA 0.745 5.248 4.527 -0.040 0.000 0.317 51 F C -0.227 175.565 175.800 -0.015 0.000 1.104 51 F CA -1.233 56.728 58.000 -0.064 0.000 0.913 51 F CB 2.020 40.969 39.000 -0.086 0.000 1.170 51 F HN -0.083 nan 8.300 nan 0.000 0.450 52 I N 1.433 122.119 120.570 0.193 0.000 3.074 52 I HA 0.729 4.880 4.170 -0.032 0.000 0.310 52 I C -1.766 174.446 176.117 0.158 0.000 1.153 52 I CA -1.021 60.363 61.300 0.139 0.000 0.993 52 I CB 2.865 40.916 38.000 0.086 0.000 1.237 52 I HN 0.617 nan 8.210 nan 0.000 0.443 53 I N 2.292 122.947 120.570 0.142 0.000 2.534 53 I HA 0.338 4.489 4.170 -0.032 0.000 0.288 53 I C -0.441 175.770 176.117 0.157 0.000 1.077 53 I CA -0.382 61.014 61.300 0.160 0.000 1.051 53 I CB 2.050 40.139 38.000 0.147 0.000 1.234 53 I HN 0.739 nan 8.210 nan 0.000 0.425 54 E N 7.064 127.374 120.200 0.184 0.000 2.491 54 E HA -0.041 4.290 4.350 -0.032 0.000 0.250 54 E C 0.882 177.593 176.600 0.184 0.000 1.061 54 E CA -0.016 56.482 56.400 0.164 0.000 0.942 54 E CB 0.571 30.398 29.700 0.211 0.000 0.957 54 E HN 0.563 nan 8.360 nan 0.000 0.480 55 R N 2.958 123.514 120.500 0.095 0.000 2.127 55 R HA -0.199 4.122 4.340 -0.032 0.000 0.238 55 R C 0.838 177.185 176.300 0.079 0.000 1.134 55 R CA 1.453 57.585 56.100 0.054 0.000 0.975 55 R CB -0.020 30.180 30.300 -0.167 0.000 0.865 55 R HN 0.398 nan 8.270 nan 0.000 0.447 56 E N 0.092 120.339 120.200 0.077 0.000 2.472 56 E HA 0.003 4.334 4.350 -0.032 0.000 0.196 56 E C 0.807 177.547 176.600 0.233 0.000 1.033 56 E CA 0.972 57.451 56.400 0.132 0.000 0.886 56 E CB 1.073 30.817 29.700 0.074 0.000 0.944 56 E HN 0.616 nan 8.360 nan 0.000 0.492 57 T N -4.838 109.891 114.554 0.292 0.000 2.958 57 T HA 0.245 4.576 4.350 -0.032 0.000 0.256 57 T C 1.591 176.449 174.700 0.262 0.000 0.983 57 T CA 0.212 62.500 62.100 0.314 0.000 0.924 57 T CB 0.708 69.800 68.868 0.372 0.000 1.136 57 T HN 0.108 nan 8.240 nan 0.000 0.506 58 G N 1.093 110.083 108.800 0.316 0.000 2.203 58 G HA2 -0.261 3.680 3.960 -0.032 0.000 0.263 58 G HA3 -0.261 3.680 3.960 -0.032 0.000 0.263 58 G C -0.160 174.672 174.900 -0.114 0.000 1.012 58 G CA -0.094 45.023 45.100 0.027 0.000 0.749 58 G HN 0.653 nan 8.290 nan 0.000 0.512 59 W N 0.150 121.468 121.300 0.031 0.000 2.485 59 W HA 0.605 5.252 4.660 -0.022 0.000 0.315 59 W C 1.272 177.811 176.519 0.033 0.000 1.304 59 W CA -0.850 56.506 57.345 0.020 0.000 1.345 59 W CB 0.319 29.798 29.460 0.032 0.000 1.368 59 W HN 0.189 nan 8.180 nan 0.000 0.497 60 L N 4.583 125.943 121.223 0.227 0.000 2.483 60 L HA 0.099 4.420 4.340 -0.032 0.000 0.277 60 L C 0.386 177.438 176.870 0.303 0.000 1.248 60 L CA 0.826 55.793 54.840 0.212 0.000 0.825 60 L CB 0.318 42.453 42.059 0.127 0.000 1.096 60 L HN 0.381 nan 8.230 nan 0.000 0.512 61 K N 0.312 120.881 120.400 0.282 0.000 2.587 61 K HA 0.447 4.748 4.320 -0.032 0.000 0.276 61 K C -1.859 174.863 176.600 0.202 0.000 0.956 61 K CA -0.679 55.749 56.287 0.235 0.000 0.857 61 K CB 2.546 35.145 32.500 0.164 0.000 1.431 61 K HN 0.220 nan 8.250 nan 0.000 0.420 62 V N 2.273 122.230 119.914 0.072 0.000 2.376 62 V HA 0.269 4.369 4.120 -0.032 0.000 0.287 62 V C 0.056 176.110 176.094 -0.066 0.000 1.015 62 V CA -0.170 62.014 62.300 -0.194 0.000 0.834 62 V CB 1.173 32.865 31.823 -0.219 0.000 1.001 62 V HN 0.888 nan 8.190 nan 0.000 0.428 63 T N 3.675 118.124 114.554 -0.174 0.000 3.393 63 T HA 0.427 4.758 4.350 -0.032 0.000 0.248 63 T C 0.126 174.612 174.700 -0.356 0.000 0.992 63 T CA 0.026 62.062 62.100 -0.108 0.000 0.929 63 T CB -0.669 68.139 68.868 -0.100 0.000 1.065 63 T HN 1.047 nan 8.240 nan 0.000 0.597 64 Q N -2.304 117.070 119.800 -0.711 0.000 3.096 64 Q HA 0.277 4.598 4.340 -0.032 0.000 0.311 64 Q C -3.600 171.741 176.000 -1.100 0.000 0.883 64 Q CA -1.780 53.168 55.803 -1.426 0.000 0.824 64 Q CB -0.501 27.811 28.738 -0.709 0.000 1.625 64 Q HN 0.052 nan 8.270 nan 0.000 0.506 65 P HA 0.393 nan 4.420 nan 0.000 0.276 65 P C -0.916 176.301 177.300 -0.138 0.000 1.244 65 P CA -0.255 62.705 63.100 -0.233 0.000 0.801 65 P CB 0.521 32.160 31.700 -0.102 0.000 1.006 66 L N 0.641 121.855 121.223 -0.015 0.000 2.286 66 L HA 0.629 4.950 4.340 -0.032 0.000 0.265 66 L C 0.127 177.036 176.870 0.065 0.000 1.012 66 L CA -0.534 54.337 54.840 0.052 0.000 0.818 66 L CB 1.227 43.375 42.059 0.148 0.000 1.337 66 L HN 0.233 nan 8.230 nan 0.000 0.438 67 D N 0.338 120.789 120.400 0.085 0.000 2.421 67 D HA 0.146 4.767 4.640 -0.032 0.000 0.254 67 D C 0.341 176.663 176.300 0.036 0.000 1.238 67 D CA -0.405 53.625 54.000 0.051 0.000 0.919 67 D CB 1.533 42.354 40.800 0.034 0.000 1.152 67 D HN 0.473 nan 8.370 nan 0.000 0.552 68 R N 2.236 122.751 120.500 0.025 0.000 2.293 68 R HA -0.124 4.197 4.340 -0.032 0.000 0.219 68 R C 0.304 176.591 176.300 -0.021 0.000 1.091 68 R CA 1.144 57.241 56.100 -0.005 0.000 1.004 68 R CB 0.469 30.771 30.300 0.003 0.000 0.865 68 R HN 0.298 nan 8.270 nan 0.000 0.469 69 E N -0.882 119.313 120.200 -0.009 0.000 2.340 69 E HA 0.093 4.424 4.350 -0.032 0.000 0.194 69 E C 1.301 177.892 176.600 -0.015 0.000 0.996 69 E CA 0.798 57.190 56.400 -0.013 0.000 0.869 69 E CB 0.387 30.084 29.700 -0.005 0.000 0.835 69 E HN 0.359 nan 8.360 nan 0.000 0.493 70 A N 0.123 122.937 122.820 -0.010 0.000 1.911 70 A HA 0.285 4.586 4.320 -0.032 0.000 0.212 70 A C 0.666 178.228 177.584 -0.037 0.000 1.189 70 A CA 0.577 52.611 52.037 -0.006 0.000 0.639 70 A CB 0.421 19.434 19.000 0.022 0.000 0.839 70 A HN 0.145 nan 8.150 nan 0.000 0.449 71 I N -1.905 118.611 120.570 -0.089 0.000 2.637 71 I HA 0.303 4.454 4.170 -0.032 0.000 0.285 71 I C 0.605 176.539 176.117 -0.305 0.000 1.222 71 I CA -0.295 60.858 61.300 -0.246 0.000 1.067 71 I CB 2.030 39.752 38.000 -0.465 0.000 1.279 71 I HN 0.121 nan 8.210 nan 0.000 0.441 72 A N 5.046 127.734 122.820 -0.221 0.000 2.021 72 A HA 0.104 4.404 4.320 -0.032 0.000 0.216 72 A C 0.929 178.411 177.584 -0.170 0.000 1.163 72 A CA 1.022 52.970 52.037 -0.148 0.000 0.676 72 A CB 0.192 19.144 19.000 -0.081 0.000 0.818 72 A HN 0.626 nan 8.150 nan 0.000 0.453 73 K N -0.813 119.435 120.400 -0.254 0.000 2.324 73 K HA 0.563 4.864 4.320 -0.032 0.000 0.253 73 K C -1.931 174.476 176.600 -0.321 0.000 0.932 73 K CA -0.549 55.621 56.287 -0.196 0.000 0.799 73 K CB 1.031 33.467 32.500 -0.107 0.000 1.154 73 K HN 0.228 nan 8.250 nan 0.000 0.425 74 Y N 3.098 123.394 120.300 -0.007 0.000 2.429 74 Y HA 0.461 4.992 4.550 -0.033 0.000 0.342 74 Y C -0.118 175.721 175.900 -0.102 0.000 1.004 74 Y CA -0.933 57.150 58.100 -0.029 0.000 1.075 74 Y CB 1.732 40.186 38.460 -0.010 0.000 1.214 74 Y HN 0.343 nan 8.280 nan 0.000 0.455 75 I N 4.654 125.258 120.570 0.057 0.000 2.355 75 I HA 0.322 4.473 4.170 -0.032 0.000 0.288 75 I C -1.017 175.050 176.117 -0.083 0.000 0.999 75 I CA -0.354 60.916 61.300 -0.050 0.000 1.163 75 I CB 0.909 38.882 38.000 -0.044 0.000 1.316 75 I HN 0.369 nan 8.210 nan 0.000 0.454 76 L N 6.712 127.822 121.223 -0.189 0.000 2.341 76 L HA 0.466 4.787 4.340 -0.032 0.000 0.278 76 L C -1.304 175.415 176.870 -0.252 0.000 1.005 76 L CA -0.842 53.888 54.840 -0.183 0.000 0.818 76 L CB 2.019 43.920 42.059 -0.263 0.000 1.259 76 L HN 0.414 nan 8.230 nan 0.000 0.418 77 Y N 1.447 121.684 120.300 -0.105 0.000 2.331 77 Y HA 0.279 4.811 4.550 -0.030 0.000 0.338 77 Y C 0.599 176.339 175.900 -0.268 0.000 0.992 77 Y CA -0.416 57.578 58.100 -0.177 0.000 1.121 77 Y CB 2.110 40.475 38.460 -0.158 0.000 1.184 77 Y HN 0.532 nan 8.280 nan 0.000 0.469 78 S N 4.532 120.166 115.700 -0.110 0.000 2.617 78 S HA 0.603 5.054 4.470 -0.032 0.000 0.283 78 S C -0.986 173.424 174.600 -0.317 0.000 1.189 78 S CA -0.536 57.580 58.200 -0.140 0.000 1.036 78 S CB 0.864 64.019 63.200 -0.074 0.000 1.014 78 S HN 0.705 nan 8.310 nan 0.000 0.522 79 H N 0.272 119.428 119.070 0.144 0.000 2.895 79 H HA 0.694 5.231 4.556 -0.032 0.000 0.373 79 H C -0.793 174.661 175.328 0.209 0.000 1.174 79 H CA -0.840 55.292 56.048 0.139 0.000 1.144 79 H CB 1.987 31.808 29.762 0.099 0.000 1.793 79 H HN 0.916 nan 8.280 nan 0.000 0.551 80 A N 1.993 125.000 122.820 0.311 0.000 2.343 80 A HA 0.623 4.924 4.320 -0.032 0.000 0.316 80 A C -0.847 176.803 177.584 0.109 0.000 1.104 80 A CA -0.568 51.617 52.037 0.247 0.000 0.768 80 A CB 1.208 20.362 19.000 0.257 0.000 1.213 80 A HN 0.329 nan 8.150 nan 0.000 0.456 81 V N 1.936 121.865 119.914 0.024 0.000 2.841 81 V HA 0.561 4.662 4.120 -0.032 0.000 0.310 81 V C 0.390 176.400 176.094 -0.139 0.000 1.090 81 V CA -0.361 61.925 62.300 -0.024 0.000 0.930 81 V CB 2.416 34.249 31.823 0.016 0.000 1.014 81 V HN 1.174 nan 8.190 nan 0.000 0.425 82 S N 2.039 117.649 115.700 -0.150 0.000 2.584 82 S HA 0.178 4.629 4.470 -0.032 0.000 0.273 82 S C 1.443 175.863 174.600 -0.300 0.000 1.311 82 S CA 0.156 58.211 58.200 -0.242 0.000 1.034 82 S CB 1.354 64.461 63.200 -0.155 0.000 0.939 82 S HN 1.266 nan 8.310 nan 0.000 0.513 83 S N 2.551 117.976 115.700 -0.459 0.000 2.448 83 S HA -0.282 4.169 4.470 -0.032 0.000 0.247 83 S C 0.867 175.370 174.600 -0.162 0.000 1.033 83 S CA 1.864 59.804 58.200 -0.434 0.000 1.003 83 S CB -1.023 61.968 63.200 -0.349 0.000 0.786 83 S HN 0.875 nan 8.310 nan 0.000 0.495 84 N N 1.004 119.628 118.700 -0.126 0.000 2.299 84 N HA 0.409 5.129 4.740 -0.032 0.000 0.187 84 N C 0.937 176.422 175.510 -0.042 0.000 1.099 84 N CA 0.501 53.512 53.050 -0.064 0.000 0.867 84 N CB 0.448 38.900 38.487 -0.058 0.000 0.974 84 N HN 0.595 nan 8.380 nan 0.000 0.477 85 G N 0.325 109.096 108.800 -0.048 0.000 2.226 85 G HA2 -0.177 3.764 3.960 -0.032 0.000 0.176 85 G HA3 -0.177 3.764 3.960 -0.032 0.000 0.176 85 G C -0.994 173.889 174.900 -0.028 0.000 1.042 85 G CA -0.588 44.496 45.100 -0.027 0.000 0.732 85 G HN 0.137 nan 8.290 nan 0.000 0.494 86 E N -0.013 120.165 120.200 -0.038 0.000 2.216 86 E HA 0.582 4.913 4.350 -0.032 0.000 0.260 86 E C 0.405 176.992 176.600 -0.021 0.000 0.880 86 E CA -0.184 56.199 56.400 -0.028 0.000 0.765 86 E CB 1.650 31.331 29.700 -0.032 0.000 1.174 86 E HN 0.899 nan 8.360 nan 0.000 0.417 87 A N 2.673 125.491 122.820 -0.003 0.000 2.537 87 A HA 0.133 4.434 4.320 -0.032 0.000 0.260 87 A C 1.288 178.885 177.584 0.022 0.000 1.082 87 A CA 0.044 52.094 52.037 0.023 0.000 0.765 87 A CB -0.140 18.879 19.000 0.031 0.000 1.019 87 A HN 0.502 nan 8.150 nan 0.000 0.507 88 V N -0.564 119.368 119.914 0.029 0.000 3.307 88 V HA 0.252 4.353 4.120 -0.032 0.000 0.253 88 V C 0.424 176.544 176.094 0.043 0.000 1.149 88 V CA 0.548 62.863 62.300 0.024 0.000 1.112 88 V CB -0.330 31.501 31.823 0.013 0.000 0.777 88 V HN 0.651 nan 8.190 nan 0.000 0.464 89 E N 0.732 120.973 120.200 0.067 0.000 2.299 89 E HA 0.469 4.800 4.350 -0.032 0.000 0.265 89 E C -1.322 175.320 176.600 0.070 0.000 0.911 89 E CA -0.612 55.830 56.400 0.069 0.000 0.789 89 E CB 1.879 31.634 29.700 0.092 0.000 1.246 89 E HN 0.303 nan 8.360 nan 0.000 0.427 90 D N 1.633 122.065 120.400 0.054 0.000 2.255 90 D HA 0.260 4.881 4.640 -0.032 0.000 0.249 90 D C -2.198 174.138 176.300 0.059 0.000 1.078 90 D CA -1.434 52.598 54.000 0.053 0.000 0.896 90 D CB 1.067 41.889 40.800 0.037 0.000 1.194 90 D HN -0.089 nan 8.370 nan 0.000 0.429 91 P HA -0.035 nan 4.420 nan 0.000 0.258 91 P C -0.263 177.097 177.300 0.100 0.000 1.172 91 P CA 0.456 63.552 63.100 -0.007 0.000 0.762 91 P CB 0.293 31.927 31.700 -0.111 0.000 0.764 92 M N 2.608 122.264 119.600 0.093 0.000 2.423 92 M HA 0.290 4.751 4.480 -0.032 0.000 0.335 92 M C -0.121 176.199 176.300 0.033 0.000 1.177 92 M CA -0.460 54.889 55.300 0.082 0.000 1.038 92 M CB 1.441 34.032 32.600 -0.015 0.000 1.641 92 M HN 0.190 nan 8.290 nan 0.000 0.455 93 E N 4.710 124.802 120.200 -0.180 0.000 2.166 93 E HA 0.449 4.780 4.350 -0.032 0.000 0.275 93 E C -1.872 174.511 176.600 -0.362 0.000 0.941 93 E CA -0.464 55.573 56.400 -0.604 0.000 0.784 93 E CB 1.378 30.625 29.700 -0.755 0.000 1.115 93 E HN 0.794 nan 8.360 nan 0.000 0.399 94 I N 4.206 124.562 120.570 -0.356 0.000 2.498 94 I HA 0.252 4.402 4.170 -0.032 0.000 0.290 94 I C -0.779 175.204 176.117 -0.224 0.000 1.032 94 I CA -0.955 60.204 61.300 -0.235 0.000 1.073 94 I CB 2.148 40.025 38.000 -0.206 0.000 1.251 94 I HN 0.300 nan 8.210 nan 0.000 0.426 95 V N 7.603 127.421 119.914 -0.161 0.000 2.398 95 V HA 0.468 4.569 4.120 -0.032 0.000 0.286 95 V C -0.166 175.879 176.094 -0.081 0.000 1.026 95 V CA -0.444 61.783 62.300 -0.121 0.000 0.868 95 V CB 1.706 33.472 31.823 -0.095 0.000 0.982 95 V HN 0.415 nan 8.190 nan 0.000 0.443 96 I N 2.802 123.338 120.570 -0.056 0.000 2.382 96 I HA 0.501 4.651 4.170 -0.032 0.000 0.286 96 I C -0.055 176.133 176.117 0.118 0.000 1.002 96 I CA -0.345 60.969 61.300 0.024 0.000 1.135 96 I CB 1.617 39.602 38.000 -0.026 0.000 1.288 96 I HN 0.326 nan 8.210 nan 0.000 0.448 97 T N 5.641 120.250 114.554 0.091 0.000 2.767 97 T HA 0.377 4.708 4.350 -0.032 0.000 0.288 97 T C 0.077 174.841 174.700 0.106 0.000 0.963 97 T CA -0.317 61.827 62.100 0.073 0.000 1.019 97 T CB 1.569 70.457 68.868 0.033 0.000 0.923 97 T HN 0.366 nan 8.240 nan 0.000 0.468 98 V N 5.683 125.650 119.914 0.089 0.000 2.334 98 V HA 0.266 4.367 4.120 -0.032 0.000 0.267 98 V C 1.256 177.383 176.094 0.056 0.000 1.040 98 V CA -0.909 61.454 62.300 0.106 0.000 0.866 98 V CB 0.287 32.171 31.823 0.102 0.000 1.019 98 V HN 1.102 nan 8.190 nan 0.000 0.468 99 T N 1.546 116.133 114.554 0.056 0.000 2.652 99 T HA 0.249 4.580 4.350 -0.032 0.000 0.319 99 T C -0.207 174.511 174.700 0.029 0.000 1.029 99 T CA -0.273 61.847 62.100 0.033 0.000 0.990 99 T CB 1.050 69.937 68.868 0.032 0.000 1.098 99 T HN 0.669 nan 8.240 nan 0.000 0.520 100 D N -1.282 119.128 120.400 0.017 0.000 2.374 100 D HA 0.495 5.116 4.640 -0.032 0.000 0.239 100 D C -0.844 175.466 176.300 0.018 0.000 0.991 100 D CA -0.579 53.430 54.000 0.015 0.000 0.960 100 D CB 1.400 42.202 40.800 0.003 0.000 1.284 100 D HN 0.431 nan 8.370 nan 0.000 0.512 101 Q N 0.705 120.516 119.800 0.018 0.000 2.501 101 Q HA 0.357 4.678 4.340 -0.032 0.000 0.288 101 Q C -1.381 174.628 176.000 0.014 0.000 1.051 101 Q CA -0.816 54.999 55.803 0.019 0.000 0.788 101 Q CB 1.620 30.372 28.738 0.024 0.000 1.469 101 Q HN 0.444 nan 8.270 nan 0.000 0.416 102 N N 2.117 120.826 118.700 0.014 0.000 2.602 102 N HA 0.157 4.877 4.740 -0.032 0.000 0.238 102 N C -1.137 174.375 175.510 0.005 0.000 1.084 102 N CA 0.014 53.069 53.050 0.009 0.000 0.952 102 N CB 0.365 38.859 38.487 0.012 0.000 1.244 102 N HN 0.407 nan 8.380 nan 0.000 0.512 103 D N 0.992 121.393 120.400 0.002 0.000 2.908 103 D HA 0.137 4.758 4.640 -0.032 0.000 0.361 103 D C -0.880 175.416 176.300 -0.006 0.000 1.416 103 D CA -0.394 53.606 54.000 -0.000 0.000 0.796 103 D CB -0.289 40.514 40.800 0.005 0.000 1.185 103 D HN 0.155 nan 8.370 nan 0.000 0.451 104 N N 1.051 119.744 118.700 -0.013 0.000 2.430 104 N HA 0.207 4.928 4.740 -0.032 0.000 0.290 104 N C -0.567 174.923 175.510 -0.034 0.000 1.063 104 N CA -0.486 52.552 53.050 -0.020 0.000 0.883 104 N CB 2.421 40.896 38.487 -0.019 0.000 1.465 104 N HN 0.017 nan 8.380 nan 0.000 0.493 105 R N 1.969 122.446 120.500 -0.038 0.000 2.401 105 R HA 0.255 4.576 4.340 -0.032 0.000 0.299 105 R C -2.201 174.049 176.300 -0.084 0.000 1.064 105 R CA -1.189 54.877 56.100 -0.057 0.000 1.000 105 R CB 0.225 30.498 30.300 -0.044 0.000 0.973 105 R HN 0.235 nan 8.270 nan 0.000 0.438 106 P HA -0.018 nan 4.420 nan 0.000 0.269 106 P C -0.797 176.377 177.300 -0.209 0.000 1.209 106 P CA 0.203 63.197 63.100 -0.177 0.000 0.776 106 P CB 0.628 32.180 31.700 -0.247 0.000 0.876 107 E N 1.941 122.035 120.200 -0.176 0.000 2.186 107 E HA 0.226 4.557 4.350 -0.032 0.000 0.255 107 E C -0.614 175.943 176.600 -0.071 0.000 0.881 107 E CA -0.739 55.589 56.400 -0.120 0.000 0.752 107 E CB 0.421 30.100 29.700 -0.036 0.000 1.176 107 E HN 0.289 nan 8.360 nan 0.000 0.421 108 F N 1.665 121.642 119.950 0.045 0.000 2.623 108 F HA -0.143 4.365 4.527 -0.031 0.000 0.386 108 F C 2.335 178.205 175.800 0.117 0.000 1.068 108 F CA 0.937 59.010 58.000 0.123 0.000 1.265 108 F CB 0.495 39.543 39.000 0.081 0.000 1.026 108 F HN 0.450 nan 8.300 nan 0.000 0.568 109 T N 0.538 115.322 114.554 0.383 0.000 2.869 109 T HA -0.144 4.187 4.350 -0.032 0.000 0.270 109 T C 0.546 175.373 174.700 0.211 0.000 1.082 109 T CA 1.491 63.750 62.100 0.264 0.000 1.123 109 T CB -0.095 68.935 68.868 0.270 0.000 0.856 109 T HN 0.684 nan 8.240 nan 0.000 0.499 110 Q N -1.214 118.686 119.800 0.168 0.000 2.857 110 Q HA 0.497 4.817 4.340 -0.032 0.000 0.319 110 Q C 0.161 175.977 176.000 -0.306 0.000 0.963 110 Q CA -0.828 54.905 55.803 -0.117 0.000 0.770 110 Q CB 1.590 30.192 28.738 -0.227 0.000 1.492 110 Q HN 0.251 nan 8.270 nan 0.000 0.493 111 E N -0.514 119.493 120.200 -0.322 0.000 2.474 111 E HA 0.180 4.511 4.350 -0.032 0.000 0.215 111 E C -0.570 175.806 176.600 -0.373 0.000 0.867 111 E CA 0.227 56.455 56.400 -0.288 0.000 1.135 111 E CB 1.723 31.340 29.700 -0.139 0.000 1.147 111 E HN 0.076 nan 8.360 nan 0.000 0.534 112 V N 2.142 121.831 119.914 -0.375 0.000 2.398 112 V HA 0.269 4.370 4.120 -0.032 0.000 0.282 112 V C -1.065 174.886 176.094 -0.239 0.000 1.014 112 V CA -0.420 61.712 62.300 -0.280 0.000 0.838 112 V CB 0.536 32.278 31.823 -0.134 0.000 1.018 112 V HN 0.145 nan 8.190 nan 0.000 0.432 113 F N 2.896 122.803 119.950 -0.071 0.000 2.406 113 F HA 0.353 4.861 4.527 -0.032 0.000 0.358 113 F C 1.201 176.965 175.800 -0.060 0.000 1.161 113 F CA -0.485 57.479 58.000 -0.060 0.000 1.185 113 F CB 0.522 39.474 39.000 -0.081 0.000 1.421 113 F HN 0.485 nan 8.300 nan 0.000 0.576 114 E N 1.789 122.063 120.200 0.124 0.000 2.442 114 E HA 0.295 4.626 4.350 -0.032 0.000 0.262 114 E C 0.440 177.065 176.600 0.042 0.000 1.004 114 E CA 0.076 56.512 56.400 0.059 0.000 0.928 114 E CB 0.962 30.686 29.700 0.041 0.000 0.937 114 E HN 0.763 nan 8.360 nan 0.000 0.446 115 G N 0.400 109.206 108.800 0.010 0.000 2.721 115 G HA2 0.584 4.525 3.960 -0.032 0.000 0.296 115 G HA3 0.584 4.525 3.960 -0.032 0.000 0.296 115 G C -1.410 173.487 174.900 -0.004 0.000 1.383 115 G CA -0.533 44.560 45.100 -0.012 0.000 0.788 115 G HN 0.517 nan 8.290 nan 0.000 0.500 116 S N -1.883 113.817 115.700 -0.001 0.000 2.548 116 S HA 0.688 5.139 4.470 -0.032 0.000 0.278 116 S C -1.525 173.096 174.600 0.036 0.000 1.150 116 S CA -0.674 57.540 58.200 0.023 0.000 0.907 116 S CB 1.505 64.719 63.200 0.024 0.000 1.108 116 S HN 1.463 nan 8.310 nan 0.000 0.459 117 V N 1.082 121.032 119.914 0.061 0.000 3.040 117 V HA 0.954 5.055 4.120 -0.032 0.000 0.312 117 V C -0.480 175.643 176.094 0.048 0.000 1.115 117 V CA -0.344 61.996 62.300 0.067 0.000 0.998 117 V CB 2.160 34.054 31.823 0.119 0.000 1.042 117 V HN 1.561 nan 8.190 nan 0.000 0.433 118 A N 2.230 125.066 122.820 0.028 0.000 2.340 118 A HA 0.608 4.908 4.320 -0.032 0.000 0.331 118 A C 0.678 178.265 177.584 0.006 0.000 1.140 118 A CA -0.224 51.823 52.037 0.018 0.000 0.801 118 A CB 1.340 20.346 19.000 0.009 0.000 1.234 118 A HN 0.967 nan 8.150 nan 0.000 0.469 119 E N 1.814 122.019 120.200 0.008 0.000 2.038 119 E HA -0.183 4.148 4.350 -0.032 0.000 0.195 119 E C 2.025 178.616 176.600 -0.015 0.000 1.000 119 E CA 1.625 58.025 56.400 -0.001 0.000 0.803 119 E CB -0.258 29.445 29.700 0.005 0.000 0.750 119 E HN 0.935 nan 8.360 nan 0.000 0.448 120 G N 1.483 110.276 108.800 -0.012 0.000 2.631 120 G HA2 -0.317 3.623 3.960 -0.032 0.000 0.219 120 G HA3 -0.317 3.623 3.960 -0.032 0.000 0.219 120 G C 0.631 175.515 174.900 -0.026 0.000 1.214 120 G CA 1.330 46.420 45.100 -0.017 0.000 0.785 120 G HN 0.645 nan 8.290 nan 0.000 0.596 121 A N -1.574 121.231 122.820 -0.026 0.000 2.453 121 A HA 0.086 4.387 4.320 -0.032 0.000 0.286 121 A C 0.245 177.802 177.584 -0.045 0.000 1.689 121 A CA 0.941 52.958 52.037 -0.034 0.000 1.761 121 A CB -0.499 18.476 19.000 -0.042 0.000 1.056 121 A HN 1.836 nan 8.150 nan 0.000 0.448 122 V N 3.993 123.882 119.914 -0.042 0.000 2.628 122 V HA 0.675 4.776 4.120 -0.032 0.000 0.306 122 V C -2.381 173.680 176.094 -0.054 0.000 1.045 122 V CA -2.196 60.077 62.300 -0.046 0.000 0.905 122 V CB 1.873 33.676 31.823 -0.033 0.000 0.997 122 V HN 0.773 nan 8.190 nan 0.000 0.436 123 P HA 0.215 nan 4.420 nan 0.000 0.225 123 P C 0.630 177.901 177.300 -0.048 0.000 1.054 123 P CA 1.552 64.612 63.100 -0.068 0.000 1.244 123 P CB -0.225 31.434 31.700 -0.068 0.000 1.310 124 G N 1.072 109.846 108.800 -0.042 0.000 3.743 124 G HA2 -0.111 3.829 3.960 -0.032 0.000 0.220 124 G HA3 -0.111 3.829 3.960 -0.032 0.000 0.220 124 G C 0.194 175.081 174.900 -0.022 0.000 0.914 124 G CA -0.375 44.708 45.100 -0.028 0.000 0.851 124 G HN 0.370 nan 8.290 nan 0.000 0.573 125 T N 2.331 116.871 114.554 -0.024 0.000 2.934 125 T HA 0.438 4.769 4.350 -0.032 0.000 0.306 125 T C 0.331 175.029 174.700 -0.004 0.000 1.042 125 T CA 0.833 62.923 62.100 -0.015 0.000 1.145 125 T CB 1.286 70.143 68.868 -0.018 0.000 0.982 125 T HN 0.166 nan 8.240 nan 0.000 0.544 126 S N 2.141 117.839 115.700 -0.003 0.000 2.442 126 S HA 0.305 4.756 4.470 -0.032 0.000 0.297 126 S C 1.213 175.816 174.600 0.005 0.000 1.131 126 S CA -0.912 57.287 58.200 -0.002 0.000 1.092 126 S CB 1.398 64.588 63.200 -0.016 0.000 0.998 126 S HN 0.529 nan 8.310 nan 0.000 0.478 127 V N 3.436 123.363 119.914 0.021 0.000 2.672 127 V HA 0.271 4.371 4.120 -0.032 0.000 0.242 127 V C 0.549 176.633 176.094 -0.017 0.000 1.059 127 V CA 0.854 63.169 62.300 0.025 0.000 1.081 127 V CB -0.691 31.185 31.823 0.088 0.000 0.752 127 V HN 0.917 nan 8.190 nan 0.000 0.472 128 M N -1.425 118.148 119.600 -0.045 0.000 3.490 128 M HA 0.515 4.976 4.480 -0.032 0.000 0.306 128 M C -1.577 174.651 176.300 -0.120 0.000 1.248 128 M CA -0.878 54.373 55.300 -0.082 0.000 0.875 128 M CB 2.143 34.689 32.600 -0.091 0.000 1.761 128 M HN -0.125 nan 8.290 nan 0.000 0.529 129 K N 1.403 121.695 120.400 -0.180 0.000 2.498 129 K HA 0.733 5.034 4.320 -0.032 0.000 0.254 129 K C -1.711 174.650 176.600 -0.399 0.000 0.933 129 K CA -0.803 55.337 56.287 -0.245 0.000 0.806 129 K CB 2.795 35.162 32.500 -0.221 0.000 1.301 129 K HN 0.798 nan 8.250 nan 0.000 0.432 130 V N 0.640 120.326 119.914 -0.381 0.000 2.435 130 V HA 0.726 4.827 4.120 -0.032 0.000 0.290 130 V C -0.724 175.257 176.094 -0.190 0.000 1.030 130 V CA -0.411 61.584 62.300 -0.508 0.000 0.881 130 V CB 1.171 33.005 31.823 0.018 0.000 0.983 130 V HN 0.756 nan 8.190 nan 0.000 0.445 131 S N 3.204 118.814 115.700 -0.151 0.000 2.526 131 S HA 0.991 5.442 4.470 -0.032 0.000 0.293 131 S C -0.217 174.689 174.600 0.510 0.000 1.092 131 S CA -0.244 58.117 58.200 0.268 0.000 0.980 131 S CB 1.786 65.010 63.200 0.039 0.000 1.048 131 S HN 1.863 nan 8.310 nan 0.000 0.483 132 A N 1.586 124.638 122.820 0.387 0.000 2.527 132 A HA 0.968 5.269 4.320 -0.032 0.000 0.293 132 A C -0.283 177.325 177.584 0.040 0.000 1.117 132 A CA -0.926 51.179 52.037 0.112 0.000 0.723 132 A CB 1.449 20.282 19.000 -0.279 0.000 1.313 132 A HN 1.113 nan 8.150 nan 0.000 0.411 133 T N -1.153 113.389 114.554 -0.020 0.000 2.907 133 T HA 0.712 5.043 4.350 -0.032 0.000 0.292 133 T C -1.511 173.160 174.700 -0.049 0.000 1.043 133 T CA -0.561 61.531 62.100 -0.012 0.000 1.003 133 T CB 1.880 70.756 68.868 0.014 0.000 1.084 133 T HN 0.546 nan 8.240 nan 0.000 0.483 134 D N -0.142 120.238 120.400 -0.033 0.000 2.936 134 D HA 0.596 5.217 4.640 -0.032 0.000 0.238 134 D C 0.182 176.469 176.300 -0.021 0.000 1.248 134 D CA -0.635 53.341 54.000 -0.039 0.000 0.903 134 D CB 1.788 42.560 40.800 -0.047 0.000 1.544 134 D HN 0.677 nan 8.370 nan 0.000 0.543 135 A N 3.218 126.026 122.820 -0.020 0.000 2.275 135 A HA 0.209 4.510 4.320 -0.032 0.000 0.212 135 A C 0.371 177.948 177.584 -0.013 0.000 1.201 135 A CA 0.006 52.035 52.037 -0.014 0.000 0.843 135 A CB -0.307 18.686 19.000 -0.011 0.000 0.873 135 A HN 0.608 nan 8.150 nan 0.000 0.492 136 D N -0.064 120.328 120.400 -0.012 0.000 2.384 136 D HA 0.241 4.862 4.640 -0.032 0.000 0.244 136 D C 0.052 176.346 176.300 -0.011 0.000 1.251 136 D CA -0.136 53.859 54.000 -0.009 0.000 0.961 136 D CB 0.339 41.136 40.800 -0.005 0.000 1.116 136 D HN 0.150 nan 8.370 nan 0.000 0.484 137 D N 0.018 120.410 120.400 -0.013 0.000 2.483 137 D HA -0.060 4.560 4.640 -0.032 0.000 0.261 137 D C 0.374 176.657 176.300 -0.029 0.000 1.318 137 D CA 0.009 53.996 54.000 -0.022 0.000 1.201 137 D CB -0.406 40.378 40.800 -0.027 0.000 1.127 137 D HN 0.418 nan 8.370 nan 0.000 0.519 138 D N 0.910 121.298 120.400 -0.021 0.000 2.392 138 D HA -0.144 4.477 4.640 -0.032 0.000 0.228 138 D C 1.085 177.363 176.300 -0.035 0.000 1.003 138 D CA 0.520 54.508 54.000 -0.018 0.000 0.917 138 D CB 0.409 41.205 40.800 -0.006 0.000 0.890 138 D HN 0.278 nan 8.370 nan 0.000 0.532 139 V N -0.020 119.867 119.914 -0.045 0.000 2.690 139 V HA 0.091 4.191 4.120 -0.032 0.000 0.240 139 V C 1.364 177.407 176.094 -0.085 0.000 1.078 139 V CA 0.605 62.872 62.300 -0.054 0.000 1.102 139 V CB -0.228 31.571 31.823 -0.040 0.000 0.800 139 V HN 0.249 nan 8.190 nan 0.000 0.479 140 N N 1.182 119.829 118.700 -0.087 0.000 2.328 140 N HA 0.192 4.913 4.740 -0.032 0.000 0.247 140 N C 0.054 175.475 175.510 -0.148 0.000 1.165 140 N CA 0.547 53.529 53.050 -0.113 0.000 0.873 140 N CB 1.232 39.675 38.487 -0.074 0.000 1.125 140 N HN 0.715 nan 8.380 nan 0.000 0.513 141 T N -3.897 110.551 114.554 -0.176 0.000 2.885 141 T HA 0.281 4.612 4.350 -0.032 0.000 0.322 141 T C 0.226 174.815 174.700 -0.184 0.000 1.387 141 T CA -0.569 61.416 62.100 -0.192 0.000 1.041 141 T CB 0.598 69.429 68.868 -0.063 0.000 1.287 141 T HN -0.108 nan 8.240 nan 0.000 0.491 142 Y N 1.058 121.356 120.300 -0.003 0.000 2.571 142 Y HA 0.104 4.634 4.550 -0.032 0.000 0.294 142 Y C 2.380 178.274 175.900 -0.011 0.000 1.141 142 Y CA 0.220 58.318 58.100 -0.005 0.000 1.308 142 Y CB -0.554 37.904 38.460 -0.003 0.000 1.002 142 Y HN 0.617 nan 8.280 nan 0.000 0.551 143 N N 0.380 119.149 118.700 0.115 0.000 2.567 143 N HA -0.198 4.523 4.740 -0.032 0.000 0.198 143 N C 1.158 176.689 175.510 0.034 0.000 1.054 143 N CA 1.309 54.396 53.050 0.062 0.000 0.924 143 N CB -0.088 38.417 38.487 0.030 0.000 0.945 143 N HN 0.414 nan 8.380 nan 0.000 0.452 144 A N -1.033 121.810 122.820 0.040 0.000 2.609 144 A HA 0.522 4.823 4.320 -0.032 0.000 0.286 144 A C 0.466 178.067 177.584 0.029 0.000 1.138 144 A CA -0.212 51.834 52.037 0.015 0.000 0.960 144 A CB 0.397 19.399 19.000 0.004 0.000 1.208 144 A HN 0.126 nan 8.150 nan 0.000 0.541 145 A N 1.149 124.011 122.820 0.069 0.000 2.539 145 A HA 0.588 4.889 4.320 -0.032 0.000 0.306 145 A C 0.083 177.678 177.584 0.018 0.000 1.392 145 A CA -0.107 51.979 52.037 0.081 0.000 1.060 145 A CB -0.623 18.480 19.000 0.172 0.000 1.134 145 A HN 0.450 nan 8.150 nan 0.000 0.542 146 I N 1.729 122.292 120.570 -0.012 0.000 2.581 146 I HA 0.425 4.575 4.170 -0.032 0.000 0.288 146 I C 0.703 176.798 176.117 -0.036 0.000 1.047 146 I CA 0.069 61.311 61.300 -0.096 0.000 1.374 146 I CB 1.595 39.492 38.000 -0.170 0.000 1.423 146 I HN 0.639 nan 8.210 nan 0.000 0.549 147 A N 6.451 129.218 122.820 -0.089 0.000 2.375 147 A HA 0.641 4.942 4.320 -0.032 0.000 0.295 147 A C -1.353 176.245 177.584 0.023 0.000 1.066 147 A CA -0.408 51.651 52.037 0.037 0.000 0.722 147 A CB 0.630 19.642 19.000 0.022 0.000 1.206 147 A HN 0.601 nan 8.150 nan 0.000 0.435 148 Y N 1.134 121.470 120.300 0.059 0.000 2.403 148 Y HA 0.722 5.254 4.550 -0.031 0.000 0.323 148 Y C 1.162 177.113 175.900 0.085 0.000 1.226 148 Y CA 0.375 58.538 58.100 0.105 0.000 1.235 148 Y CB 2.363 40.903 38.460 0.133 0.000 1.248 148 Y HN 0.832 nan 8.280 nan 0.000 0.489 149 T N -1.173 113.539 114.554 0.264 0.000 2.786 149 T HA 0.593 4.924 4.350 -0.032 0.000 0.316 149 T C -1.295 173.497 174.700 0.153 0.000 1.503 149 T CA -0.978 61.219 62.100 0.163 0.000 1.019 149 T CB 0.798 69.735 68.868 0.114 0.000 1.415 149 T HN 0.461 nan 8.240 nan 0.000 0.496 150 I N 1.766 122.401 120.570 0.108 0.000 2.437 150 I HA 0.459 4.610 4.170 -0.032 0.000 0.298 150 I C 0.969 177.129 176.117 0.072 0.000 0.984 150 I CA -1.143 60.208 61.300 0.085 0.000 1.214 150 I CB 1.893 39.939 38.000 0.076 0.000 1.365 150 I HN 0.567 nan 8.210 nan 0.000 0.469 151 V N 2.025 121.974 119.914 0.059 0.000 2.788 151 V HA 0.085 4.186 4.120 -0.032 0.000 0.241 151 V C 0.687 176.806 176.094 0.042 0.000 1.083 151 V CA 0.394 62.724 62.300 0.050 0.000 1.103 151 V CB 0.426 32.277 31.823 0.046 0.000 0.800 151 V HN 0.796 nan 8.190 nan 0.000 0.476 152 S N -0.076 115.647 115.700 0.038 0.000 2.668 152 S HA 0.391 4.842 4.470 -0.032 0.000 0.277 152 S C -1.041 173.585 174.600 0.044 0.000 1.170 152 S CA -0.519 57.702 58.200 0.036 0.000 0.994 152 S CB 1.699 64.912 63.200 0.021 0.000 1.051 152 S HN 0.395 nan 8.310 nan 0.000 0.484 153 Q N 2.271 122.111 119.800 0.067 0.000 2.214 153 Q HA 0.530 4.851 4.340 -0.032 0.000 0.251 153 Q C -1.506 174.536 176.000 0.069 0.000 0.936 153 Q CA -0.330 55.535 55.803 0.103 0.000 0.894 153 Q CB 1.277 30.116 28.738 0.169 0.000 1.252 153 Q HN 0.789 nan 8.270 nan 0.000 0.448 154 D N 3.267 123.702 120.400 0.059 0.000 2.804 154 D HA 0.323 4.944 4.640 -0.032 0.000 0.209 154 D C -2.709 173.502 176.300 -0.148 0.000 1.314 154 D CA -1.219 52.758 54.000 -0.038 0.000 0.894 154 D CB 1.673 42.452 40.800 -0.036 0.000 1.615 154 D HN 0.225 nan 8.370 nan 0.000 0.571 155 P HA 0.185 nan 4.420 nan 0.000 0.274 155 P C -0.413 176.762 177.300 -0.209 0.000 1.231 155 P CA -0.230 62.694 63.100 -0.293 0.000 0.790 155 P CB 0.922 32.327 31.700 -0.492 0.000 0.951 156 E N 1.457 121.584 120.200 -0.121 0.000 2.296 156 E HA 0.168 4.499 4.350 -0.032 0.000 0.196 156 E C -0.070 176.516 176.600 -0.024 0.000 1.143 156 E CA 0.022 56.410 56.400 -0.022 0.000 1.145 156 E CB -0.297 29.400 29.700 -0.005 0.000 1.215 156 E HN 0.394 nan 8.360 nan 0.000 0.447 157 L N 0.490 121.644 121.223 -0.115 0.000 2.341 157 L HA 0.358 4.679 4.340 -0.032 0.000 0.267 157 L C -1.778 175.230 176.870 0.230 0.000 1.009 157 L CA -2.201 52.617 54.840 -0.036 0.000 0.819 157 L CB 1.821 43.766 42.059 -0.189 0.000 1.323 157 L HN -0.206 nan 8.230 nan 0.000 0.425 158 P HA 0.014 nan 4.420 nan 0.000 0.245 158 P C -0.610 176.584 177.300 -0.177 0.000 1.212 158 P CA 0.681 63.886 63.100 0.174 0.000 0.774 158 P CB 0.109 31.948 31.700 0.232 0.000 0.999 159 H N -1.919 117.217 119.070 0.111 0.000 3.046 159 H HA 0.337 4.873 4.556 -0.032 0.000 0.363 159 H C -0.234 175.135 175.328 0.068 0.000 1.203 159 H CA -0.791 55.298 56.048 0.069 0.000 1.169 159 H CB 1.081 30.872 29.762 0.049 0.000 1.851 159 H HN -0.262 nan 8.280 nan 0.000 0.546 160 K N 2.267 122.772 120.400 0.175 0.000 2.401 160 K HA 0.133 4.434 4.320 -0.032 0.000 0.278 160 K C -0.244 176.435 176.600 0.132 0.000 1.018 160 K CA -0.117 56.243 56.287 0.122 0.000 0.981 160 K CB 0.165 32.713 32.500 0.079 0.000 0.933 160 K HN 0.642 nan 8.250 nan 0.000 0.477 161 N N 2.475 121.250 118.700 0.126 0.000 2.929 161 N HA -0.144 4.577 4.740 -0.032 0.000 0.249 161 N C 0.157 175.703 175.510 0.061 0.000 1.095 161 N CA 0.327 53.436 53.050 0.099 0.000 0.670 161 N CB -0.746 37.781 38.487 0.068 0.000 0.968 161 N HN 0.558 nan 8.380 nan 0.000 0.564 162 M N -0.396 119.254 119.600 0.083 0.000 2.085 162 M HA 0.099 4.560 4.480 -0.032 0.000 0.258 162 M C 1.173 177.357 176.300 -0.193 0.000 1.089 162 M CA 1.629 56.861 55.300 -0.113 0.000 1.123 162 M CB -0.683 31.797 32.600 -0.201 0.000 1.284 162 M HN 0.240 nan 8.290 nan 0.000 0.421 163 F N -0.568 119.354 119.950 -0.047 0.000 2.368 163 F HA 0.383 4.890 4.527 -0.032 0.000 0.308 163 F C 0.939 176.726 175.800 -0.021 0.000 1.198 163 F CA -0.390 57.579 58.000 -0.051 0.000 1.130 163 F CB 0.461 39.421 39.000 -0.066 0.000 1.300 163 F HN 0.059 nan 8.300 nan 0.000 0.537 164 T N -0.622 114.025 114.554 0.156 0.000 2.812 164 T HA 0.646 4.977 4.350 -0.032 0.000 0.294 164 T C -1.924 172.817 174.700 0.068 0.000 1.159 164 T CA -0.673 61.480 62.100 0.089 0.000 1.008 164 T CB 1.694 70.592 68.868 0.049 0.000 1.289 164 T HN 0.543 nan 8.240 nan 0.000 0.514 165 V N 2.983 122.927 119.914 0.050 0.000 2.733 165 V HA 0.570 4.671 4.120 -0.032 0.000 0.306 165 V C -0.845 175.261 176.094 0.020 0.000 1.084 165 V CA -0.971 61.345 62.300 0.026 0.000 0.905 165 V CB 1.945 33.798 31.823 0.050 0.000 1.010 165 V HN 0.974 nan 8.190 nan 0.000 0.424 166 N N 5.724 124.413 118.700 -0.018 0.000 2.431 166 N HA 0.145 4.866 4.740 -0.032 0.000 0.265 166 N C 1.313 176.827 175.510 0.006 0.000 1.184 166 N CA 0.393 53.435 53.050 -0.013 0.000 0.943 166 N CB 1.068 39.529 38.487 -0.043 0.000 1.080 166 N HN 0.849 nan 8.380 nan 0.000 0.477 167 R N 3.559 124.095 120.500 0.060 0.000 2.096 167 R HA -0.143 4.177 4.340 -0.032 0.000 0.229 167 R C 0.514 176.910 176.300 0.160 0.000 1.134 167 R CA 1.474 57.656 56.100 0.136 0.000 0.917 167 R CB -0.812 29.555 30.300 0.112 0.000 0.832 167 R HN 0.347 nan 8.270 nan 0.000 0.430 168 D N 0.696 121.156 120.400 0.100 0.000 2.191 168 D HA -0.156 4.465 4.640 -0.032 0.000 0.195 168 D C 1.410 177.751 176.300 0.068 0.000 1.003 168 D CA 2.508 56.565 54.000 0.095 0.000 0.867 168 D CB -0.126 40.705 40.800 0.052 0.000 0.926 168 D HN 0.698 nan 8.370 nan 0.000 0.450 169 T N -5.210 109.319 114.554 -0.042 0.000 3.111 169 T HA 0.426 4.757 4.350 -0.032 0.000 0.284 169 T C 1.334 175.818 174.700 -0.360 0.000 0.983 169 T CA 0.167 62.188 62.100 -0.132 0.000 0.900 169 T CB 0.738 69.546 68.868 -0.100 0.000 1.132 169 T HN 0.185 nan 8.240 nan 0.000 0.531 170 G N 1.400 109.848 108.800 -0.587 0.000 2.273 170 G HA2 -0.186 3.755 3.960 -0.032 0.000 0.280 170 G HA3 -0.186 3.755 3.960 -0.032 0.000 0.280 170 G C -0.102 174.551 174.900 -0.413 0.000 1.047 170 G CA 0.137 44.707 45.100 -0.884 0.000 0.869 170 G HN 0.733 nan 8.290 nan 0.000 0.502 171 V N 0.796 120.568 119.914 -0.236 0.000 2.483 171 V HA 0.616 4.717 4.120 -0.032 0.000 0.295 171 V C 0.786 176.827 176.094 -0.089 0.000 1.035 171 V CA -0.851 61.359 62.300 -0.150 0.000 0.896 171 V CB 1.828 33.587 31.823 -0.108 0.000 0.986 171 V HN 0.327 nan 8.190 nan 0.000 0.447 172 I N 3.216 123.744 120.570 -0.070 0.000 2.385 172 I HA 0.520 4.671 4.170 -0.032 0.000 0.294 172 I C 0.156 176.292 176.117 0.032 0.000 0.988 172 I CA 0.186 61.477 61.300 -0.014 0.000 1.265 172 I CB 1.679 39.650 38.000 -0.047 0.000 1.388 172 I HN 0.559 nan 8.210 nan 0.000 0.480 173 S N 4.007 119.750 115.700 0.072 0.000 2.536 173 S HA 0.391 4.842 4.470 -0.032 0.000 0.287 173 S C -0.372 174.269 174.600 0.070 0.000 1.101 173 S CA -0.682 57.556 58.200 0.062 0.000 0.950 173 S CB 2.164 65.373 63.200 0.013 0.000 1.056 173 S HN 0.289 nan 8.310 nan 0.000 0.481 174 V N 3.341 123.259 119.914 0.005 0.000 2.752 174 V HA -0.054 4.047 4.120 -0.032 0.000 0.306 174 V C 1.028 177.048 176.094 -0.122 0.000 1.099 174 V CA 0.579 62.782 62.300 -0.161 0.000 1.240 174 V CB 0.246 31.963 31.823 -0.176 0.000 0.887 174 V HN 0.828 nan 8.190 nan 0.000 0.499 175 L N 4.619 125.748 121.223 -0.157 0.000 2.470 175 L HA 0.265 4.586 4.340 -0.032 0.000 0.219 175 L C 1.020 177.815 176.870 -0.124 0.000 1.071 175 L CA 1.464 56.245 54.840 -0.098 0.000 0.850 175 L CB 0.349 42.372 42.059 -0.060 0.000 1.040 175 L HN 1.004 nan 8.230 nan 0.000 0.475 176 T N -4.095 110.350 114.554 -0.182 0.000 2.681 176 T HA 0.561 4.892 4.350 -0.032 0.000 0.296 176 T C -0.229 174.346 174.700 -0.208 0.000 1.157 176 T CA -0.172 61.815 62.100 -0.189 0.000 1.025 176 T CB 0.984 69.702 68.868 -0.249 0.000 1.441 176 T HN 0.126 nan 8.240 nan 0.000 0.504 177 S N -1.305 114.283 115.700 -0.186 0.000 2.672 177 S HA 0.805 5.256 4.470 -0.032 0.000 0.276 177 S C 1.112 175.646 174.600 -0.111 0.000 1.207 177 S CA 0.039 58.158 58.200 -0.135 0.000 1.002 177 S CB 0.846 63.994 63.200 -0.087 0.000 0.998 177 S HN 2.197 nan 8.310 nan 0.000 0.542 178 G N -0.275 108.502 108.800 -0.038 0.000 3.288 178 G HA2 -0.122 3.819 3.960 -0.032 0.000 0.195 178 G HA3 -0.122 3.819 3.960 -0.032 0.000 0.195 178 G C -0.069 174.863 174.900 0.054 0.000 1.093 178 G CA -0.488 44.646 45.100 0.056 0.000 0.852 178 G HN 0.748 nan 8.290 nan 0.000 0.453 179 L N 2.222 123.449 121.223 0.006 0.000 2.848 179 L HA 0.121 4.441 4.340 -0.032 0.000 0.286 179 L C -0.095 176.799 176.870 0.039 0.000 1.150 179 L CA 1.036 55.897 54.840 0.034 0.000 0.958 179 L CB 0.107 42.119 42.059 -0.078 0.000 1.322 179 L HN 0.438 nan 8.230 nan 0.000 0.469 180 D N 3.543 123.976 120.400 0.054 0.000 2.404 180 D HA 0.097 4.717 4.640 -0.032 0.000 0.267 180 D C 1.157 177.450 176.300 -0.012 0.000 1.194 180 D CA -0.601 53.385 54.000 -0.023 0.000 0.910 180 D CB 0.637 41.369 40.800 -0.114 0.000 1.090 180 D HN 0.286 nan 8.370 nan 0.000 0.511 181 R N 2.524 123.048 120.500 0.039 0.000 2.228 181 R HA -0.228 4.093 4.340 -0.032 0.000 0.259 181 R C 0.848 177.165 176.300 0.027 0.000 1.183 181 R CA 1.426 57.563 56.100 0.062 0.000 1.002 181 R CB 0.079 30.409 30.300 0.050 0.000 0.879 181 R HN 0.554 nan 8.270 nan 0.000 0.467 182 E N -0.175 120.009 120.200 -0.027 0.000 2.031 182 E HA -0.114 4.216 4.350 -0.032 0.000 0.193 182 E C 1.831 178.392 176.600 -0.065 0.000 0.994 182 E CA 2.052 58.425 56.400 -0.045 0.000 0.800 182 E CB -0.035 29.621 29.700 -0.073 0.000 0.752 182 E HN 0.485 nan 8.360 nan 0.000 0.447 183 S N -0.592 114.996 115.700 -0.185 0.000 2.497 183 S HA 0.045 4.495 4.470 -0.032 0.000 0.221 183 S C 0.317 175.015 174.600 0.164 0.000 1.037 183 S CA -0.100 57.972 58.200 -0.213 0.000 0.920 183 S CB 0.136 63.027 63.200 -0.516 0.000 0.800 183 S HN 0.108 nan 8.310 nan 0.000 0.505 184 Y N 1.658 121.975 120.300 0.029 0.000 2.836 184 Y HA 0.475 5.006 4.550 -0.032 0.000 0.359 184 Y C -2.424 173.529 175.900 0.089 0.000 1.060 184 Y CA -3.899 54.204 58.100 0.004 0.000 1.161 184 Y CB -0.551 37.901 38.460 -0.013 0.000 1.225 184 Y HN 0.076 nan 8.280 nan 0.000 0.621 185 P HA -0.104 nan 4.420 nan 0.000 0.218 185 P C 0.383 177.801 177.300 0.197 0.000 1.148 185 P CA 1.783 64.982 63.100 0.165 0.000 0.822 185 P CB 0.411 32.173 31.700 0.103 0.000 0.784 186 T N -5.553 109.118 114.554 0.196 0.000 2.864 186 T HA 0.595 4.925 4.350 -0.032 0.000 0.299 186 T C -1.435 173.427 174.700 0.270 0.000 1.166 186 T CA -0.774 61.460 62.100 0.224 0.000 1.007 186 T CB 1.510 70.444 68.868 0.110 0.000 1.219 186 T HN -0.249 nan 8.240 nan 0.000 0.506 187 Y N -0.637 119.694 120.300 0.051 0.000 2.553 187 Y HA 0.623 5.153 4.550 -0.032 0.000 0.347 187 Y C -0.080 175.801 175.900 -0.031 0.000 1.019 187 Y CA -0.882 57.241 58.100 0.037 0.000 1.032 187 Y CB 2.873 41.399 38.460 0.110 0.000 1.284 187 Y HN 0.821 nan 8.280 nan 0.000 0.466 188 T N 4.086 118.703 114.554 0.105 0.000 2.977 188 T HA 0.487 4.818 4.350 -0.032 0.000 0.346 188 T C -0.507 174.203 174.700 0.017 0.000 1.140 188 T CA -0.488 61.627 62.100 0.026 0.000 1.040 188 T CB -0.188 68.678 68.868 -0.003 0.000 1.046 188 T HN 0.295 nan 8.240 nan 0.000 0.494 189 L N 2.695 123.902 121.223 -0.027 0.000 2.350 189 L HA 0.549 4.869 4.340 -0.032 0.000 0.275 189 L C -0.039 176.805 176.870 -0.044 0.000 1.099 189 L CA -0.815 54.003 54.840 -0.036 0.000 0.808 189 L CB 1.249 43.246 42.059 -0.103 0.000 1.149 189 L HN 0.285 nan 8.230 nan 0.000 0.442 190 V N 4.433 124.333 119.914 -0.023 0.000 2.293 190 V HA 0.237 4.338 4.120 -0.032 0.000 0.275 190 V C 0.017 176.101 176.094 -0.016 0.000 1.021 190 V CA -0.563 61.717 62.300 -0.033 0.000 0.815 190 V CB 1.670 33.487 31.823 -0.009 0.000 1.025 190 V HN 0.493 nan 8.190 nan 0.000 0.448 191 V N 3.286 123.160 119.914 -0.068 0.000 2.743 191 V HA 0.663 4.764 4.120 -0.032 0.000 0.301 191 V C -0.246 175.898 176.094 0.084 0.000 1.057 191 V CA -0.610 61.685 62.300 -0.008 0.000 1.006 191 V CB 1.530 33.296 31.823 -0.095 0.000 1.024 191 V HN 0.855 nan 8.190 nan 0.000 0.473 192 Q N 1.617 121.604 119.800 0.313 0.000 2.269 192 Q HA 0.670 4.991 4.340 -0.032 0.000 0.263 192 Q C -1.011 175.206 176.000 0.361 0.000 0.983 192 Q CA -0.608 55.434 55.803 0.398 0.000 0.777 192 Q CB 1.934 30.782 28.738 0.183 0.000 1.273 192 Q HN 1.189 nan 8.270 nan 0.000 0.440 193 A N 2.584 125.514 122.820 0.182 0.000 2.301 193 A HA 0.836 5.137 4.320 -0.032 0.000 0.298 193 A C -0.713 176.694 177.584 -0.296 0.000 1.185 193 A CA 0.029 51.808 52.037 -0.431 0.000 0.830 193 A CB 1.018 19.299 19.000 -1.198 0.000 1.112 193 A HN 0.717 nan 8.150 nan 0.000 0.508 194 A N 3.603 126.288 122.820 -0.225 0.000 2.569 194 A HA 0.569 4.870 4.320 -0.032 0.000 0.282 194 A C -0.394 177.118 177.584 -0.120 0.000 1.165 194 A CA -0.533 51.422 52.037 -0.137 0.000 0.747 194 A CB 0.254 19.215 19.000 -0.065 0.000 1.215 194 A HN 1.041 nan 8.150 nan 0.000 0.431 195 D N 1.287 121.615 120.400 -0.120 0.000 2.364 195 D HA 0.188 4.809 4.640 -0.032 0.000 0.236 195 D C 0.721 176.999 176.300 -0.036 0.000 1.221 195 D CA 0.202 54.157 54.000 -0.075 0.000 0.891 195 D CB 0.526 41.287 40.800 -0.066 0.000 1.190 195 D HN 0.972 nan 8.370 nan 0.000 0.449 196 L N -0.493 120.726 121.223 -0.007 0.000 4.236 196 L HA -0.278 4.043 4.340 -0.032 0.000 0.399 196 L C -0.307 176.538 176.870 -0.041 0.000 1.146 196 L CA 0.964 55.807 54.840 0.005 0.000 0.947 196 L CB -1.497 40.561 42.059 -0.001 0.000 2.149 196 L HN 0.855 nan 8.230 nan 0.000 0.705 197 Q N -1.505 118.271 119.800 -0.039 0.000 2.503 197 Q HA -0.232 4.088 4.340 -0.032 0.000 0.267 197 Q C 0.933 176.904 176.000 -0.048 0.000 1.030 197 Q CA 1.311 57.078 55.803 -0.060 0.000 1.041 197 Q CB -1.694 26.961 28.738 -0.138 0.000 1.406 197 Q HN 1.266 nan 8.270 nan 0.000 0.524 198 G N -0.354 108.422 108.800 -0.041 0.000 2.165 198 G HA2 -0.236 3.704 3.960 -0.032 0.000 0.226 198 G HA3 -0.236 3.704 3.960 -0.032 0.000 0.226 198 G C 0.014 174.898 174.900 -0.027 0.000 1.035 198 G CA 0.200 45.281 45.100 -0.030 0.000 0.744 198 G HN 0.329 nan 8.290 nan 0.000 0.501 199 E N -0.744 119.437 120.200 -0.031 0.000 2.846 199 E HA 0.356 4.687 4.350 -0.032 0.000 0.211 199 E C 1.109 177.698 176.600 -0.019 0.000 0.975 199 E CA 0.515 56.901 56.400 -0.024 0.000 1.211 199 E CB 0.954 30.636 29.700 -0.030 0.000 1.052 199 E HN 0.712 nan 8.360 nan 0.000 0.487 200 G N 0.356 109.143 108.800 -0.022 0.000 3.187 200 G HA2 0.439 4.380 3.960 -0.032 0.000 0.175 200 G HA3 0.439 4.380 3.960 -0.032 0.000 0.175 200 G C -0.419 174.466 174.900 -0.025 0.000 1.112 200 G CA -0.696 44.393 45.100 -0.018 0.000 0.821 200 G HN -0.005 nan 8.290 nan 0.000 0.636 201 L N 1.444 122.649 121.223 -0.030 0.000 2.483 201 L HA 0.408 4.728 4.340 -0.032 0.000 0.275 201 L C 0.731 177.567 176.870 -0.057 0.000 1.220 201 L CA 0.255 55.072 54.840 -0.037 0.000 0.833 201 L CB 0.879 42.915 42.059 -0.039 0.000 1.102 201 L HN 0.704 nan 8.230 nan 0.000 0.490 202 S N 0.537 116.206 115.700 -0.052 0.000 2.638 202 S HA 0.741 5.192 4.470 -0.032 0.000 0.274 202 S C -0.673 173.895 174.600 -0.053 0.000 1.157 202 S CA -0.665 57.496 58.200 -0.066 0.000 0.826 202 S CB 2.585 65.764 63.200 -0.034 0.000 1.139 202 S HN 0.677 nan 8.310 nan 0.000 0.474 203 T N 0.135 114.659 114.554 -0.050 0.000 2.787 203 T HA 0.853 5.184 4.350 -0.032 0.000 0.297 203 T C -1.553 173.283 174.700 0.227 0.000 1.221 203 T CA 0.044 62.160 62.100 0.027 0.000 1.006 203 T CB 1.413 70.254 68.868 -0.045 0.000 1.328 203 T HN 1.561 nan 8.240 nan 0.000 0.509 204 T N -0.426 114.312 114.554 0.307 0.000 2.894 204 T HA 0.899 5.229 4.350 -0.032 0.000 0.309 204 T C -0.742 174.028 174.700 0.116 0.000 1.208 204 T CA -0.373 61.920 62.100 0.321 0.000 1.016 204 T CB 1.379 70.326 68.868 0.132 0.000 1.192 204 T HN 1.267 nan 8.240 nan 0.000 0.491 205 A N 1.175 123.860 122.820 -0.225 0.000 2.568 205 A HA 0.874 5.174 4.320 -0.032 0.000 0.291 205 A C -1.293 176.096 177.584 -0.325 0.000 1.159 205 A CA -1.112 50.727 52.037 -0.330 0.000 0.679 205 A CB 1.380 20.049 19.000 -0.552 0.000 1.285 205 A HN 0.874 nan 8.150 nan 0.000 0.428 206 K N -0.724 119.508 120.400 -0.280 0.000 2.211 206 K HA 0.796 5.096 4.320 -0.032 0.000 0.237 206 K C -0.652 175.860 176.600 -0.146 0.000 1.002 206 K CA -0.277 55.902 56.287 -0.180 0.000 0.885 206 K CB 2.154 34.579 32.500 -0.125 0.000 1.136 206 K HN 1.053 nan 8.250 nan 0.000 0.448 207 A N 1.102 123.873 122.820 -0.082 0.000 2.402 207 A HA 0.463 4.764 4.320 -0.032 0.000 0.291 207 A C -1.365 176.183 177.584 -0.060 0.000 1.051 207 A CA -0.629 51.382 52.037 -0.043 0.000 0.716 207 A CB 1.203 20.165 19.000 -0.063 0.000 1.223 207 A HN 0.358 nan 8.150 nan 0.000 0.425 208 V N 4.594 124.487 119.914 -0.035 0.000 2.250 208 V HA 0.243 4.344 4.120 -0.032 0.000 0.268 208 V C -0.140 175.941 176.094 -0.021 0.000 1.043 208 V CA 0.004 62.293 62.300 -0.018 0.000 0.814 208 V CB 0.487 32.309 31.823 -0.000 0.000 1.072 208 V HN 0.771 nan 8.190 nan 0.000 0.451 209 I N 3.327 123.860 120.570 -0.062 0.000 2.293 209 I HA 0.084 4.235 4.170 -0.032 0.000 0.299 209 I C 0.885 177.041 176.117 0.066 0.000 1.153 209 I CA 0.341 61.596 61.300 -0.074 0.000 1.302 209 I CB 0.533 38.329 38.000 -0.340 0.000 1.460 209 I HN 0.417 nan 8.210 nan 0.000 0.552 210 T N 6.054 120.653 114.554 0.075 0.000 2.978 210 T HA 0.104 4.435 4.350 -0.032 0.000 0.278 210 T C 0.445 175.215 174.700 0.116 0.000 0.945 210 T CA -0.243 61.922 62.100 0.108 0.000 1.070 210 T CB -0.148 68.764 68.868 0.073 0.000 0.948 210 T HN 0.167 nan 8.240 nan 0.000 0.617 211 V N 6.596 126.608 119.914 0.163 0.000 2.584 211 V HA 0.037 4.138 4.120 -0.032 0.000 0.303 211 V C 0.725 176.872 176.094 0.088 0.000 1.035 211 V CA 0.407 62.786 62.300 0.131 0.000 1.172 211 V CB 0.028 31.953 31.823 0.171 0.000 0.896 211 V HN 0.564 nan 8.190 nan 0.000 0.486 212 K N 3.244 123.679 120.400 0.060 0.000 2.156 212 K HA 0.464 4.765 4.320 -0.032 0.000 0.250 212 K C -0.288 176.329 176.600 0.029 0.000 0.955 212 K CA -0.868 55.444 56.287 0.041 0.000 0.855 212 K CB 1.712 34.232 32.500 0.032 0.000 1.101 212 K HN 0.663 nan 8.250 nan 0.000 0.434 213 D N 0.000 120.414 120.400 0.023 0.000 6.856 213 D HA 0.000 4.621 4.640 -0.032 0.000 0.175 213 D CA 0.000 54.009 54.000 0.015 0.000 0.868 213 D CB 0.000 40.808 40.800 0.013 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683