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 1kcu_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVKLQQSGPG LVKPSQSLSL TcTVTGYSIT SDYAWNWIRQ FPGNKLEWMA DATA SEQUENCE YISYSGSTTY NPSLKSRISI TRDTSKNQFF LQLNSVTTED TAIYYcARGG DATA SEQUENCE TGFDYWGAGT TLTVSAAATT PPSVYPLAPG SATAAASMVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG ALSSGVHTFP AVLQSDLYTL SSSVTVPSSP WPSETVTcNV DATA SEQUENCE AHPASSTKVD KKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.972 176.000 -0.046 0.000 1.003 1 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 1 Q CB 0.000 28.783 28.738 0.075 0.000 1.108 2 V N 1.516 121.279 119.914 -0.251 0.000 2.546 2 V HA 0.601 4.696 4.120 -0.042 0.000 0.284 2 V C -0.480 175.475 176.094 -0.233 0.000 1.050 2 V CA -0.043 61.980 62.300 -0.462 0.000 0.981 2 V CB 0.998 32.008 31.823 -1.355 0.000 0.990 2 V HN 0.574 nan 8.190 nan 0.000 0.474 3 K N 3.785 124.138 120.400 -0.078 0.000 2.581 3 K HA 0.668 4.963 4.320 -0.042 0.000 0.249 3 K C -1.863 174.772 176.600 0.059 0.000 0.966 3 K CA -0.369 55.939 56.287 0.035 0.000 0.811 3 K CB 1.355 33.879 32.500 0.039 0.000 1.223 3 K HN 0.460 nan 8.250 nan 0.000 0.438 4 L N 2.817 124.100 121.223 0.099 0.000 2.334 4 L HA 0.621 4.936 4.340 -0.042 0.000 0.276 4 L C -0.906 175.998 176.870 0.057 0.000 1.014 4 L CA -0.393 54.496 54.840 0.081 0.000 0.815 4 L CB 1.871 43.996 42.059 0.110 0.000 1.268 4 L HN 0.627 nan 8.230 nan 0.000 0.428 5 Q N 1.636 121.438 119.800 0.003 0.000 2.269 5 Q HA 0.538 4.853 4.340 -0.042 0.000 0.263 5 Q C -1.495 174.493 176.000 -0.020 0.000 0.983 5 Q CA -0.584 55.224 55.803 0.009 0.000 0.777 5 Q CB 1.682 30.427 28.738 0.010 0.000 1.273 5 Q HN 0.531 nan 8.270 nan 0.000 0.440 6 Q N 0.985 120.797 119.800 0.020 0.000 2.212 6 Q HA 0.875 5.190 4.340 -0.042 0.000 0.238 6 Q C -0.832 175.207 176.000 0.065 0.000 0.955 6 Q CA -0.339 55.505 55.803 0.067 0.000 0.906 6 Q CB 1.915 30.741 28.738 0.147 0.000 1.215 6 Q HN 0.705 nan 8.270 nan 0.000 0.478 7 S N -1.630 114.121 115.700 0.085 0.000 2.586 7 S HA 0.881 5.326 4.470 -0.042 0.000 0.277 7 S C -0.621 173.999 174.600 0.033 0.000 1.131 7 S CA -0.262 57.965 58.200 0.046 0.000 0.848 7 S CB 1.381 64.601 63.200 0.034 0.000 1.091 7 S HN 1.182 nan 8.310 nan 0.000 0.453 8 G N 0.647 109.448 108.800 0.002 0.000 2.315 8 G HA2 0.550 4.485 3.960 -0.042 0.000 0.294 8 G HA3 0.550 4.485 3.960 -0.042 0.000 0.294 8 G C -3.503 171.372 174.900 -0.041 0.000 1.300 8 G CA -0.667 44.415 45.100 -0.030 0.000 0.843 8 G HN 0.772 nan 8.290 nan 0.000 0.527 9 P HA 0.305 nan 4.420 nan 0.000 0.265 9 P C 0.981 178.255 177.300 -0.043 0.000 1.193 9 P CA 0.686 63.760 63.100 -0.043 0.000 0.765 9 P CB 1.054 32.722 31.700 -0.054 0.000 0.823 10 G N 2.353 111.143 108.800 -0.017 0.000 2.603 10 G HA2 0.124 4.059 3.960 -0.042 0.000 0.214 10 G HA3 0.124 4.059 3.960 -0.042 0.000 0.214 10 G C -0.056 174.853 174.900 0.015 0.000 1.140 10 G CA 0.299 45.394 45.100 -0.008 0.000 0.800 10 G HN 0.475 nan 8.290 nan 0.000 0.533 11 L N 1.130 122.372 121.223 0.032 0.000 2.493 11 L HA 0.679 4.994 4.340 -0.042 0.000 0.265 11 L C -1.047 175.862 176.870 0.064 0.000 0.954 11 L CA -0.823 54.066 54.840 0.081 0.000 0.844 11 L CB 1.778 43.920 42.059 0.139 0.000 1.302 11 L HN 0.081 nan 8.230 nan 0.000 0.405 12 V N 1.378 121.330 119.914 0.064 0.000 3.181 12 V HA 0.661 4.756 4.120 -0.042 0.000 0.308 12 V C -0.782 175.330 176.094 0.030 0.000 1.214 12 V CA -1.083 61.235 62.300 0.030 0.000 1.053 12 V CB 2.289 34.107 31.823 -0.008 0.000 1.069 12 V HN 0.730 nan 8.190 nan 0.000 0.441 13 K N 2.397 122.800 120.400 0.005 0.000 2.143 13 K HA 0.527 4.822 4.320 -0.042 0.000 0.272 13 K C -2.585 174.009 176.600 -0.010 0.000 1.001 13 K CA -1.996 54.286 56.287 -0.009 0.000 0.915 13 K CB 1.642 34.130 32.500 -0.020 0.000 1.047 13 K HN 0.651 nan 8.250 nan 0.000 0.458 14 P HA -0.051 nan 4.420 nan 0.000 0.269 14 P C -0.062 177.230 177.300 -0.014 0.000 1.211 14 P CA 0.362 63.457 63.100 -0.008 0.000 0.781 14 P CB 0.649 32.343 31.700 -0.011 0.000 0.877 15 S N -2.024 113.669 115.700 -0.013 0.000 1.811 15 S HA -0.201 4.244 4.470 -0.042 0.000 0.234 15 S C 0.766 175.352 174.600 -0.023 0.000 0.947 15 S CA 1.238 59.428 58.200 -0.018 0.000 1.485 15 S CB -1.588 61.601 63.200 -0.019 0.000 1.892 15 S HN 0.703 nan 8.310 nan 0.000 0.542 16 Q N 1.404 121.189 119.800 -0.024 0.000 2.614 16 Q HA 0.349 4.664 4.340 -0.042 0.000 0.244 16 Q C 0.478 176.454 176.000 -0.040 0.000 1.097 16 Q CA 0.888 56.672 55.803 -0.031 0.000 0.986 16 Q CB 0.359 29.079 28.738 -0.030 0.000 1.308 16 Q HN 0.707 nan 8.270 nan 0.000 0.546 17 S N -0.080 115.590 115.700 -0.049 0.000 2.638 17 S HA 0.825 5.270 4.470 -0.042 0.000 0.302 17 S C -1.014 173.540 174.600 -0.077 0.000 1.096 17 S CA -0.826 57.336 58.200 -0.064 0.000 0.953 17 S CB 1.418 64.581 63.200 -0.061 0.000 1.107 17 S HN 0.473 nan 8.310 nan 0.000 0.503 18 L N -2.073 119.090 121.223 -0.102 0.000 3.041 18 L HA 0.905 5.220 4.340 -0.042 0.000 0.278 18 L C -1.053 175.730 176.870 -0.146 0.000 1.051 18 L CA -0.812 53.958 54.840 -0.117 0.000 0.957 18 L CB 0.847 42.830 42.059 -0.127 0.000 1.538 18 L HN 0.970 nan 8.230 nan 0.000 0.393 19 S N 0.300 115.913 115.700 -0.145 0.000 2.575 19 S HA 0.863 5.308 4.470 -0.042 0.000 0.278 19 S C -1.279 173.229 174.600 -0.153 0.000 1.139 19 S CA -0.683 57.427 58.200 -0.149 0.000 0.954 19 S CB 1.684 64.830 63.200 -0.090 0.000 1.054 19 S HN 0.630 nan 8.310 nan 0.000 0.483 20 L N 2.600 123.650 121.223 -0.288 0.000 2.289 20 L HA 0.587 4.902 4.340 -0.042 0.000 0.285 20 L C 0.417 177.273 176.870 -0.024 0.000 1.049 20 L CA 0.054 54.721 54.840 -0.288 0.000 0.804 20 L CB 1.202 42.843 42.059 -0.698 0.000 1.195 20 L HN 0.869 nan 8.230 nan 0.000 0.428 21 T N 2.191 116.833 114.554 0.146 0.000 2.795 21 T HA 0.292 4.617 4.350 -0.042 0.000 0.282 21 T C -0.422 174.331 174.700 0.088 0.000 0.980 21 T CA -0.234 61.952 62.100 0.143 0.000 1.012 21 T CB 0.967 69.917 68.868 0.137 0.000 0.936 21 T HN 0.679 nan 8.240 nan 0.000 0.457 22 c N 4.565 123.039 118.600 -0.209 0.000 2.301 22 c HA 0.739 5.285 4.570 -0.042 0.000 0.323 22 c C 0.470 174.273 174.090 -0.479 0.000 1.265 22 c CA -0.495 55.540 56.329 -0.491 0.000 1.503 22 c CB -0.555 41.185 42.510 -1.282 0.000 2.195 22 c HN 0.940 nan 8.230 nan 0.000 0.477 23 T N 5.342 119.748 114.554 -0.247 0.000 2.788 23 T HA 0.512 4.837 4.350 -0.042 0.000 0.296 23 T C -0.597 174.044 174.700 -0.099 0.000 1.009 23 T CA -0.337 61.659 62.100 -0.173 0.000 0.949 23 T CB 0.776 69.584 68.868 -0.100 0.000 0.946 23 T HN 1.013 nan 8.240 nan 0.000 0.453 24 V N 5.412 125.278 119.914 -0.080 0.000 2.472 24 V HA 0.790 4.885 4.120 -0.042 0.000 0.290 24 V C -0.265 175.812 176.094 -0.028 0.000 1.037 24 V CA 0.008 62.297 62.300 -0.018 0.000 0.908 24 V CB 1.733 33.568 31.823 0.020 0.000 0.985 24 V HN 1.067 nan 8.190 nan 0.000 0.454 25 T N 4.544 119.098 114.554 0.000 0.000 2.887 25 T HA 0.681 5.006 4.350 -0.042 0.000 0.288 25 T C 0.570 175.280 174.700 0.017 0.000 1.021 25 T CA 0.313 62.413 62.100 0.000 0.000 1.000 25 T CB 1.355 70.224 68.868 0.002 0.000 1.034 25 T HN 1.810 nan 8.240 nan 0.000 0.467 26 G N 0.992 109.804 108.800 0.020 0.000 2.136 26 G HA2 -0.215 3.720 3.960 -0.042 0.000 0.242 26 G HA3 -0.215 3.720 3.960 -0.042 0.000 0.242 26 G C -0.294 174.680 174.900 0.123 0.000 0.989 26 G CA 0.329 45.454 45.100 0.041 0.000 0.682 26 G HN 0.870 nan 8.290 nan 0.000 0.522 27 Y N -0.554 119.712 120.300 -0.057 0.000 2.457 27 Y HA 0.485 5.011 4.550 -0.042 0.000 0.322 27 Y C -0.321 175.526 175.900 -0.089 0.000 1.218 27 Y CA -0.259 57.821 58.100 -0.034 0.000 1.116 27 Y CB 1.105 39.573 38.460 0.014 0.000 1.335 27 Y HN 0.539 nan 8.280 nan 0.000 0.452 28 S N 5.677 121.145 115.700 -0.387 0.000 2.474 28 S HA 0.278 4.723 4.470 -0.042 0.000 0.276 28 S C 1.252 175.750 174.600 -0.170 0.000 1.227 28 S CA -0.384 57.666 58.200 -0.249 0.000 1.050 28 S CB -0.006 63.049 63.200 -0.242 0.000 0.939 28 S HN 0.666 nan 8.310 nan 0.000 0.490 29 I N 3.095 123.454 120.570 -0.351 0.000 3.241 29 I HA 0.008 4.153 4.170 -0.042 0.000 0.280 29 I C 1.484 177.512 176.117 -0.150 0.000 1.320 29 I CA 1.092 61.997 61.300 -0.658 0.000 1.413 29 I CB -1.016 36.415 38.000 -0.949 0.000 1.060 29 I HN 0.685 nan 8.210 nan 0.000 0.500 30 T N -3.368 111.177 114.554 -0.015 0.000 3.037 30 T HA 0.081 4.407 4.350 -0.042 0.000 0.251 30 T C 1.817 176.629 174.700 0.188 0.000 1.079 30 T CA 0.628 62.801 62.100 0.122 0.000 1.067 30 T CB 0.209 69.110 68.868 0.054 0.000 0.948 30 T HN 0.347 nan 8.240 nan 0.000 0.496 31 S N 1.489 117.244 115.700 0.091 0.000 2.354 31 S HA -0.035 4.411 4.470 -0.042 0.000 0.219 31 S C 0.622 175.200 174.600 -0.037 0.000 1.035 31 S CA 1.779 59.982 58.200 0.005 0.000 1.037 31 S CB -0.348 62.746 63.200 -0.177 0.000 0.956 31 S HN 0.764 nan 8.310 nan 0.000 0.428 32 D N -3.331 117.189 120.400 0.201 0.000 2.879 32 D HA 0.371 4.986 4.640 -0.042 0.000 0.346 32 D C -1.611 174.918 176.300 0.382 0.000 1.390 32 D CA -0.298 53.581 54.000 -0.201 0.000 0.838 32 D CB -0.248 40.340 40.800 -0.354 0.000 1.416 32 D HN 0.140 nan 8.370 nan 0.000 0.493 33 Y N -2.108 118.272 120.300 0.133 0.000 2.503 33 Y HA 0.096 4.621 4.550 -0.041 0.000 0.022 33 Y C 0.052 175.915 175.900 -0.062 0.000 1.698 33 Y CA 0.308 58.376 58.100 -0.053 0.000 1.422 33 Y CB -1.058 37.198 38.460 -0.341 0.000 2.067 33 Y HN 0.547 nan 8.280 nan 0.000 0.253 34 A N 0.130 122.769 122.820 -0.302 0.000 2.325 34 A HA 0.767 5.062 4.320 -0.042 0.000 0.333 34 A C -1.611 175.462 177.584 -0.851 0.000 1.155 34 A CA -0.628 51.140 52.037 -0.448 0.000 0.814 34 A CB 0.651 19.225 19.000 -0.709 0.000 1.206 34 A HN 0.547 nan 8.150 nan 0.000 0.482 35 W N 2.142 123.298 121.300 -0.239 0.000 2.362 35 W HA 0.429 5.064 4.660 -0.042 0.000 0.316 35 W C -0.114 176.166 176.519 -0.398 0.000 1.024 35 W CA -0.405 56.625 57.345 -0.525 0.000 1.270 35 W CB 1.139 29.918 29.460 -1.135 0.000 1.273 35 W HN 0.619 nan 8.180 nan 0.000 0.424 36 N N 1.347 119.986 118.700 -0.103 0.000 2.459 36 N HA 0.415 5.131 4.740 -0.042 0.000 0.288 36 N C -1.423 174.085 175.510 -0.003 0.000 1.186 36 N CA -0.575 52.551 53.050 0.127 0.000 0.917 36 N CB 1.653 40.239 38.487 0.165 0.000 1.219 36 N HN 0.364 nan 8.380 nan 0.000 0.525 37 W N 1.126 122.520 121.300 0.156 0.000 2.619 37 W HA 0.578 5.212 4.660 -0.042 0.000 0.327 37 W C -0.498 175.986 176.519 -0.058 0.000 1.027 37 W CA -0.430 56.976 57.345 0.102 0.000 1.233 37 W CB 1.059 30.600 29.460 0.135 0.000 1.370 37 W HN 0.172 nan 8.180 nan 0.000 0.453 38 I N 4.130 124.827 120.570 0.212 0.000 2.647 38 I HA 0.549 4.694 4.170 -0.042 0.000 0.295 38 I C -0.317 175.899 176.117 0.166 0.000 1.078 38 I CA -1.412 59.955 61.300 0.112 0.000 1.048 38 I CB 2.189 40.172 38.000 -0.028 0.000 1.239 38 I HN 0.380 nan 8.210 nan 0.000 0.421 39 R N 3.835 124.322 120.500 -0.022 0.000 2.807 39 R HA 0.709 5.024 4.340 -0.042 0.000 0.276 39 R C -1.257 174.896 176.300 -0.246 0.000 0.979 39 R CA -0.953 54.962 56.100 -0.308 0.000 0.928 39 R CB 2.097 31.832 30.300 -0.943 0.000 1.191 39 R HN 0.570 nan 8.270 nan 0.000 0.471 40 Q N 1.953 121.598 119.800 -0.257 0.000 2.330 40 Q HA 0.378 4.693 4.340 -0.042 0.000 0.269 40 Q C -1.583 174.263 176.000 -0.256 0.000 1.022 40 Q CA -0.730 55.011 55.803 -0.103 0.000 0.796 40 Q CB 1.318 30.157 28.738 0.167 0.000 1.271 40 Q HN 0.532 nan 8.270 nan 0.000 0.450 41 F N 3.765 123.733 119.950 0.029 0.000 2.378 41 F HA 0.423 4.925 4.527 -0.042 0.000 0.325 41 F C -1.684 174.142 175.800 0.043 0.000 1.097 41 F CA -2.222 55.794 58.000 0.026 0.000 1.079 41 F CB 0.642 39.658 39.000 0.026 0.000 1.240 41 F HN 0.450 nan 8.300 nan 0.000 0.519 42 P HA 0.164 nan 4.420 nan 0.000 0.264 42 P C 0.340 177.728 177.300 0.145 0.000 1.236 42 P CA 0.626 63.824 63.100 0.164 0.000 0.811 42 P CB 0.381 32.172 31.700 0.152 0.000 0.840 43 G N 3.609 112.481 108.800 0.119 0.000 2.370 43 G HA2 -0.169 3.767 3.960 -0.042 0.000 0.174 43 G HA3 -0.169 3.767 3.960 -0.042 0.000 0.174 43 G C 0.517 175.473 174.900 0.094 0.000 1.002 43 G CA -0.130 45.027 45.100 0.095 0.000 0.730 43 G HN 0.422 nan 8.290 nan 0.000 0.497 44 N N -1.170 117.594 118.700 0.107 0.000 2.936 44 N HA -0.156 4.559 4.740 -0.042 0.000 0.236 44 N C 0.568 176.146 175.510 0.113 0.000 0.930 44 N CA 1.773 54.878 53.050 0.092 0.000 0.966 44 N CB -0.672 37.848 38.487 0.055 0.000 1.090 44 N HN 0.716 nan 8.380 nan 0.000 0.592 45 K N 2.087 122.583 120.400 0.161 0.000 2.416 45 K HA 0.296 4.591 4.320 -0.042 0.000 0.283 45 K C -0.045 176.698 176.600 0.239 0.000 1.037 45 K CA 0.236 56.639 56.287 0.192 0.000 0.995 45 K CB 0.226 32.851 32.500 0.209 0.000 0.938 45 K HN 0.218 nan 8.250 nan 0.000 0.475 46 L N 3.551 124.894 121.223 0.201 0.000 2.322 46 L HA 0.467 4.782 4.340 -0.042 0.000 0.279 46 L C 0.035 177.055 176.870 0.249 0.000 1.036 46 L CA -0.523 54.441 54.840 0.207 0.000 0.807 46 L CB 1.497 43.673 42.059 0.195 0.000 1.226 46 L HN 0.707 nan 8.230 nan 0.000 0.433 47 E N 2.078 122.420 120.200 0.237 0.000 2.278 47 E HA 0.155 4.480 4.350 -0.042 0.000 0.272 47 E C -1.841 174.906 176.600 0.246 0.000 0.890 47 E CA -0.755 55.807 56.400 0.270 0.000 0.770 47 E CB 1.628 31.527 29.700 0.332 0.000 1.212 47 E HN 0.483 nan 8.360 nan 0.000 0.415 48 W N 6.935 128.316 121.300 0.136 0.000 2.287 48 W HA 0.244 4.879 4.660 -0.042 0.000 0.313 48 W C 0.085 176.691 176.519 0.146 0.000 1.267 48 W CA -0.151 57.263 57.345 0.116 0.000 1.201 48 W CB 0.873 30.431 29.460 0.164 0.000 1.196 48 W HN 0.700 nan 8.180 nan 0.000 0.536 49 M N 4.329 123.468 119.600 -0.770 0.000 2.718 49 M HA 0.410 4.865 4.480 -0.042 0.000 0.259 49 M C 0.474 176.077 176.300 -1.161 0.000 1.240 49 M CA 0.767 55.663 55.300 -0.674 0.000 1.210 49 M CB -0.055 32.428 32.600 -0.194 0.000 1.281 49 M HN 0.481 nan 8.290 nan 0.000 0.515 50 A N -0.360 121.707 122.820 -1.256 0.000 2.452 50 A HA 0.562 4.857 4.320 -0.042 0.000 0.294 50 A C -2.169 175.438 177.584 0.038 0.000 1.010 50 A CA -0.820 50.755 52.037 -0.771 0.000 0.613 50 A CB 0.643 19.441 19.000 -0.337 0.000 1.363 50 A HN 0.405 nan 8.150 nan 0.000 0.463 51 Y N -1.436 118.976 120.300 0.187 0.000 2.655 51 Y HA 0.866 5.391 4.550 -0.042 0.000 0.336 51 Y C -1.221 174.708 175.900 0.048 0.000 1.154 51 Y CA -1.847 56.370 58.100 0.195 0.000 1.055 51 Y CB 1.141 39.779 38.460 0.298 0.000 1.295 51 Y HN 1.010 nan 8.280 nan 0.000 0.465 52 I N 3.032 123.867 120.570 0.442 0.000 2.534 52 I HA 0.502 4.647 4.170 -0.042 0.000 0.288 52 I C -0.429 175.863 176.117 0.292 0.000 1.077 52 I CA -0.564 60.917 61.300 0.301 0.000 1.051 52 I CB 1.775 39.870 38.000 0.159 0.000 1.234 52 I HN 0.987 nan 8.210 nan 0.000 0.425 53 S N 5.418 121.249 115.700 0.217 0.000 2.624 53 S HA 0.138 4.583 4.470 -0.042 0.000 0.263 53 S C 1.068 175.677 174.600 0.016 0.000 1.287 53 S CA -0.053 58.164 58.200 0.028 0.000 0.990 53 S CB 0.749 63.833 63.200 -0.192 0.000 0.950 53 S HN 0.704 nan 8.310 nan 0.000 0.561 54 Y N 0.189 120.618 120.300 0.215 0.000 2.224 54 Y HA 0.008 4.533 4.550 -0.042 0.000 0.289 54 Y C 2.339 178.299 175.900 0.100 0.000 1.146 54 Y CA 1.025 59.233 58.100 0.181 0.000 1.182 54 Y CB -1.353 37.227 38.460 0.202 0.000 0.983 54 Y HN 0.679 nan 8.280 nan 0.000 0.524 55 S N -0.424 114.665 115.700 -1.019 0.000 2.555 55 S HA 0.282 4.727 4.470 -0.042 0.000 0.230 55 S C 1.778 176.264 174.600 -0.191 0.000 0.978 55 S CA 0.437 58.334 58.200 -0.506 0.000 0.934 55 S CB -0.614 62.223 63.200 -0.604 0.000 0.766 55 S HN 1.131 nan 8.310 nan 0.000 0.533 56 G N 0.600 109.322 108.800 -0.130 0.000 2.179 56 G HA2 -0.232 3.703 3.960 -0.042 0.000 0.220 56 G HA3 -0.232 3.703 3.960 -0.042 0.000 0.220 56 G C 0.120 175.025 174.900 0.007 0.000 0.990 56 G CA -0.055 45.032 45.100 -0.021 0.000 0.646 56 G HN 0.846 nan 8.290 nan 0.000 0.517 57 S N 0.531 116.224 115.700 -0.011 0.000 2.593 57 S HA 0.613 5.058 4.470 -0.042 0.000 0.269 57 S C 0.303 174.955 174.600 0.086 0.000 1.334 57 S CA 0.532 58.758 58.200 0.044 0.000 1.015 57 S CB 1.658 64.893 63.200 0.060 0.000 0.912 57 S HN 1.490 nan 8.310 nan 0.000 0.541 58 T N -1.087 113.462 114.554 -0.008 0.000 2.921 58 T HA 0.643 4.968 4.350 -0.042 0.000 0.297 58 T C -0.677 173.741 174.700 -0.471 0.000 1.013 58 T CA -0.703 61.259 62.100 -0.229 0.000 0.990 58 T CB 1.419 70.154 68.868 -0.223 0.000 1.023 58 T HN 0.461 nan 8.240 nan 0.000 0.447 59 T N 2.625 116.651 114.554 -0.879 0.000 2.908 59 T HA 0.692 5.017 4.350 -0.042 0.000 0.290 59 T C -1.447 172.864 174.700 -0.649 0.000 1.034 59 T CA -0.500 61.226 62.100 -0.623 0.000 1.010 59 T CB 0.891 69.392 68.868 -0.612 0.000 1.068 59 T HN 0.621 nan 8.240 nan 0.000 0.481 60 Y N 0.717 121.003 120.300 -0.023 0.000 2.576 60 Y HA 0.447 4.972 4.550 -0.042 0.000 0.346 60 Y C 0.339 176.221 175.900 -0.029 0.000 1.018 60 Y CA -1.323 56.696 58.100 -0.136 0.000 1.050 60 Y CB 1.288 39.694 38.460 -0.091 0.000 1.280 60 Y HN 0.446 nan 8.280 nan 0.000 0.474 61 N N 4.319 123.003 118.700 -0.025 0.000 2.420 61 N HA 0.108 4.823 4.740 -0.042 0.000 0.262 61 N C -1.761 173.826 175.510 0.129 0.000 1.144 61 N CA -1.877 51.245 53.050 0.120 0.000 0.952 61 N CB 1.135 39.630 38.487 0.012 0.000 1.081 61 N HN 0.348 nan 8.380 nan 0.000 0.480 62 P HA -0.192 nan 4.420 nan 0.000 0.218 62 P C 0.763 178.103 177.300 0.067 0.000 1.147 62 P CA 1.335 64.498 63.100 0.105 0.000 0.827 62 P CB 0.086 31.851 31.700 0.108 0.000 0.778 63 S N -1.981 113.763 115.700 0.074 0.000 2.603 63 S HA 0.070 4.515 4.470 -0.042 0.000 0.220 63 S C 1.295 175.917 174.600 0.035 0.000 0.967 63 S CA 0.280 58.512 58.200 0.053 0.000 0.920 63 S CB -0.595 62.645 63.200 0.067 0.000 0.773 63 S HN 0.057 nan 8.310 nan 0.000 0.529 64 L N -0.025 121.212 121.223 0.022 0.000 3.217 64 L HA 0.371 4.686 4.340 -0.042 0.000 0.288 64 L C 1.315 178.146 176.870 -0.064 0.000 1.202 64 L CA 0.022 54.859 54.840 -0.005 0.000 1.027 64 L CB 0.155 42.219 42.059 0.009 0.000 1.427 64 L HN 0.217 nan 8.230 nan 0.000 0.600 65 K N -0.193 120.165 120.400 -0.070 0.000 2.589 65 K HA 0.040 4.335 4.320 -0.042 0.000 0.192 65 K C 1.427 177.901 176.600 -0.209 0.000 1.029 65 K CA 1.282 57.451 56.287 -0.196 0.000 1.031 65 K CB -0.357 32.087 32.500 -0.093 0.000 0.821 65 K HN 0.268 nan 8.250 nan 0.000 0.502 66 S N -0.015 115.609 115.700 -0.126 0.000 2.497 66 S HA 0.128 4.573 4.470 -0.042 0.000 0.221 66 S C 1.706 176.241 174.600 -0.107 0.000 1.037 66 S CA -0.481 57.657 58.200 -0.103 0.000 0.920 66 S CB 0.053 63.219 63.200 -0.057 0.000 0.800 66 S HN 0.385 nan 8.310 nan 0.000 0.505 67 R N 0.899 121.338 120.500 -0.101 0.000 2.373 67 R HA 0.496 4.811 4.340 -0.042 0.000 0.221 67 R C 0.676 176.913 176.300 -0.105 0.000 0.893 67 R CA 0.128 56.177 56.100 -0.085 0.000 1.049 67 R CB 0.136 30.407 30.300 -0.048 0.000 1.119 67 R HN 0.590 nan 8.270 nan 0.000 0.535 68 I N -3.214 117.267 120.570 -0.148 0.000 2.982 68 I HA 0.660 4.805 4.170 -0.042 0.000 0.312 68 I C -0.513 175.485 176.117 -0.199 0.000 1.041 68 I CA -0.991 60.231 61.300 -0.131 0.000 1.053 68 I CB 2.289 40.253 38.000 -0.061 0.000 1.248 68 I HN -0.194 nan 8.210 nan 0.000 0.471 69 S N 2.891 118.569 115.700 -0.036 0.000 2.563 69 S HA 0.570 5.015 4.470 -0.042 0.000 0.279 69 S C -1.279 173.462 174.600 0.236 0.000 1.155 69 S CA -0.618 57.630 58.200 0.080 0.000 0.928 69 S CB 1.232 64.432 63.200 0.001 0.000 1.107 69 S HN 0.625 nan 8.310 nan 0.000 0.462 70 I N 4.326 125.139 120.570 0.405 0.000 2.404 70 I HA 0.531 4.676 4.170 -0.042 0.000 0.293 70 I C 0.244 176.551 176.117 0.317 0.000 0.992 70 I CA -0.177 61.332 61.300 0.348 0.000 1.149 70 I CB 2.012 40.200 38.000 0.313 0.000 1.315 70 I HN 0.854 nan 8.210 nan 0.000 0.446 71 T N 4.129 118.907 114.554 0.372 0.000 2.838 71 T HA 0.766 5.092 4.350 -0.042 0.000 0.292 71 T C -0.661 174.338 174.700 0.498 0.000 1.113 71 T CA -0.959 61.349 62.100 0.347 0.000 1.008 71 T CB 2.482 71.499 68.868 0.249 0.000 1.259 71 T HN 0.785 nan 8.240 nan 0.000 0.520 72 R N -0.192 120.556 120.500 0.413 0.000 2.781 72 R HA 0.693 5.008 4.340 -0.042 0.000 0.269 72 R C -2.058 174.461 176.300 0.366 0.000 1.025 72 R CA -0.858 55.485 56.100 0.406 0.000 0.914 72 R CB 1.572 32.022 30.300 0.250 0.000 1.236 72 R HN 0.612 nan 8.270 nan 0.000 0.465 73 D N 1.398 121.984 120.400 0.311 0.000 2.375 73 D HA 0.078 4.693 4.640 -0.042 0.000 0.259 73 D C 0.514 176.877 176.300 0.106 0.000 1.235 73 D CA -0.321 53.820 54.000 0.235 0.000 0.924 73 D CB 1.685 42.692 40.800 0.345 0.000 1.143 73 D HN 0.695 nan 8.370 nan 0.000 0.529 74 T N -0.436 114.159 114.554 0.069 0.000 2.977 74 T HA -0.171 4.154 4.350 -0.042 0.000 0.271 74 T C 1.746 176.450 174.700 0.005 0.000 1.105 74 T CA 1.511 63.620 62.100 0.015 0.000 1.116 74 T CB -0.072 68.803 68.868 0.012 0.000 0.878 74 T HN 0.229 nan 8.240 nan 0.000 0.509 75 S N 1.792 117.509 115.700 0.029 0.000 2.371 75 S HA 0.043 4.488 4.470 -0.042 0.000 0.224 75 S C 1.880 176.488 174.600 0.013 0.000 1.029 75 S CA 0.309 58.521 58.200 0.020 0.000 0.978 75 S CB -0.364 62.855 63.200 0.031 0.000 0.833 75 S HN 0.575 nan 8.310 nan 0.000 0.466 76 K N 1.007 121.425 120.400 0.030 0.000 2.417 76 K HA 0.224 4.519 4.320 -0.042 0.000 0.196 76 K C 0.061 176.649 176.600 -0.021 0.000 1.023 76 K CA 0.118 56.417 56.287 0.019 0.000 1.122 76 K CB -0.163 32.373 32.500 0.060 0.000 0.850 76 K HN 0.361 nan 8.250 nan 0.000 0.521 77 N N 2.612 121.288 118.700 -0.039 0.000 2.725 77 N HA -0.202 4.513 4.740 -0.042 0.000 0.251 77 N C -1.430 174.010 175.510 -0.117 0.000 1.031 77 N CA 0.907 53.903 53.050 -0.090 0.000 0.720 77 N CB -0.787 37.642 38.487 -0.096 0.000 0.930 77 N HN 0.366 nan 8.380 nan 0.000 0.543 78 Q N -0.140 119.583 119.800 -0.128 0.000 2.423 78 Q HA 0.658 4.973 4.340 -0.042 0.000 0.278 78 Q C -0.715 175.103 176.000 -0.303 0.000 1.097 78 Q CA -0.958 54.665 55.803 -0.300 0.000 0.809 78 Q CB 1.602 30.054 28.738 -0.477 0.000 1.391 78 Q HN 0.317 nan 8.270 nan 0.000 0.428 79 F N -0.878 118.768 119.950 -0.506 0.000 2.561 79 F HA 0.744 5.247 4.527 -0.041 0.000 0.313 79 F C -1.619 174.078 175.800 -0.171 0.000 1.126 79 F CA -1.202 56.647 58.000 -0.252 0.000 0.918 79 F CB 0.864 39.888 39.000 0.041 0.000 1.199 79 F HN 0.295 nan 8.300 nan 0.000 0.444 80 F N 3.201 123.370 119.950 0.365 0.000 2.523 80 F HA 0.743 5.244 4.527 -0.042 0.000 0.329 80 F C -0.751 175.142 175.800 0.154 0.000 1.061 80 F CA -1.461 56.676 58.000 0.228 0.000 0.967 80 F CB 1.640 40.684 39.000 0.073 0.000 1.218 80 F HN 0.587 nan 8.300 nan 0.000 0.480 81 L N 2.010 123.156 121.223 -0.127 0.000 2.325 81 L HA 0.496 4.811 4.340 -0.042 0.000 0.281 81 L C -0.781 175.907 176.870 -0.304 0.000 1.004 81 L CA -0.342 54.212 54.840 -0.477 0.000 0.823 81 L CB 1.573 42.742 42.059 -1.484 0.000 1.236 81 L HN 0.751 nan 8.230 nan 0.000 0.415 82 Q N 4.681 124.391 119.800 -0.151 0.000 2.322 82 Q HA 0.659 4.975 4.340 -0.042 0.000 0.265 82 Q C -1.887 174.034 176.000 -0.132 0.000 0.985 82 Q CA -0.515 55.210 55.803 -0.131 0.000 0.849 82 Q CB 1.402 30.097 28.738 -0.072 0.000 1.274 82 Q HN 0.783 nan 8.270 nan 0.000 0.449 83 L N 3.964 125.100 121.223 -0.146 0.000 2.341 83 L HA 0.591 4.906 4.340 -0.042 0.000 0.278 83 L C -0.435 176.382 176.870 -0.087 0.000 1.005 83 L CA -0.852 53.922 54.840 -0.112 0.000 0.818 83 L CB 1.729 43.711 42.059 -0.129 0.000 1.259 83 L HN 0.693 nan 8.230 nan 0.000 0.418 84 N N 0.394 119.054 118.700 -0.066 0.000 2.457 84 N HA 0.298 5.013 4.740 -0.042 0.000 0.290 84 N C -0.150 175.337 175.510 -0.038 0.000 1.232 84 N CA -0.661 52.356 53.050 -0.054 0.000 0.852 84 N CB 1.840 40.294 38.487 -0.055 0.000 1.313 84 N HN 0.489 nan 8.380 nan 0.000 0.522 85 S N -0.468 115.213 115.700 -0.032 0.000 3.427 85 S HA -0.135 4.310 4.470 -0.042 0.000 0.373 85 S C 0.511 175.105 174.600 -0.010 0.000 0.973 85 S CA 0.343 58.530 58.200 -0.021 0.000 1.218 85 S CB -1.889 61.300 63.200 -0.020 0.000 0.912 85 S HN 0.503 nan 8.310 nan 0.000 0.483 86 V N -0.437 119.470 119.914 -0.012 0.000 2.599 86 V HA 0.619 4.714 4.120 -0.042 0.000 0.300 86 V C 0.744 176.849 176.094 0.018 0.000 1.034 86 V CA 0.218 62.522 62.300 0.006 0.000 1.115 86 V CB 1.396 33.216 31.823 -0.005 0.000 0.934 86 V HN 0.492 nan 8.190 nan 0.000 0.485 87 T N 2.436 117.013 114.554 0.039 0.000 2.937 87 T HA 0.339 4.664 4.350 -0.042 0.000 0.283 87 T C 1.166 175.903 174.700 0.062 0.000 1.012 87 T CA 0.305 62.429 62.100 0.040 0.000 0.997 87 T CB 1.756 70.648 68.868 0.039 0.000 1.136 87 T HN 1.103 nan 8.240 nan 0.000 0.551 88 T N 0.511 115.098 114.554 0.054 0.000 2.915 88 T HA -0.046 4.279 4.350 -0.042 0.000 0.269 88 T C 1.341 176.105 174.700 0.107 0.000 1.071 88 T CA 1.934 64.076 62.100 0.071 0.000 1.132 88 T CB -0.491 68.404 68.868 0.045 0.000 0.878 88 T HN 0.731 nan 8.240 nan 0.000 0.479 89 E N 1.095 121.353 120.200 0.097 0.000 2.331 89 E HA -0.082 4.243 4.350 -0.042 0.000 0.199 89 E C 1.615 178.364 176.600 0.248 0.000 1.008 89 E CA 1.105 57.575 56.400 0.116 0.000 0.843 89 E CB -0.048 29.684 29.700 0.053 0.000 0.761 89 E HN 0.599 nan 8.360 nan 0.000 0.507 90 D N 0.089 120.631 120.400 0.236 0.000 2.349 90 D HA -0.048 4.567 4.640 -0.042 0.000 0.215 90 D C 0.404 176.882 176.300 0.297 0.000 1.016 90 D CA 0.514 54.693 54.000 0.297 0.000 0.870 90 D CB -0.120 40.814 40.800 0.222 0.000 0.917 90 D HN 0.189 nan 8.370 nan 0.000 0.524 91 T N -0.475 114.226 114.554 0.245 0.000 2.817 91 T HA 0.469 4.794 4.350 -0.042 0.000 0.295 91 T C 0.077 174.893 174.700 0.193 0.000 0.958 91 T CA -0.305 61.928 62.100 0.221 0.000 1.157 91 T CB 1.160 70.140 68.868 0.187 0.000 0.898 91 T HN 0.117 nan 8.240 nan 0.000 0.536 92 A N 3.969 126.884 122.820 0.158 0.000 2.552 92 A HA 0.637 4.932 4.320 -0.042 0.000 0.308 92 A C -1.282 176.288 177.584 -0.024 0.000 1.114 92 A CA -1.084 50.919 52.037 -0.057 0.000 0.610 92 A CB 0.619 19.311 19.000 -0.513 0.000 1.402 92 A HN 0.831 nan 8.150 nan 0.000 0.563 93 I N 1.016 121.469 120.570 -0.196 0.000 2.339 93 I HA 0.411 4.556 4.170 -0.042 0.000 0.290 93 I C -1.422 174.492 176.117 -0.338 0.000 0.994 93 I CA -0.285 60.912 61.300 -0.173 0.000 1.191 93 I CB 1.020 38.911 38.000 -0.181 0.000 1.343 93 I HN 0.511 nan 8.210 nan 0.000 0.458 94 Y N 5.977 126.133 120.300 -0.241 0.000 2.328 94 Y HA 0.456 4.981 4.550 -0.042 0.000 0.337 94 Y C -0.523 175.323 175.900 -0.091 0.000 1.008 94 Y CA -0.468 57.591 58.100 -0.069 0.000 1.129 94 Y CB 0.856 39.338 38.460 0.038 0.000 1.185 94 Y HN 0.344 nan 8.280 nan 0.000 0.476 95 Y N 1.656 122.157 120.300 0.336 0.000 2.468 95 Y HA 0.586 5.111 4.550 -0.042 0.000 0.342 95 Y C 0.058 175.957 175.900 -0.002 0.000 1.021 95 Y CA -1.209 57.019 58.100 0.212 0.000 1.079 95 Y CB 1.550 40.171 38.460 0.268 0.000 1.226 95 Y HN 0.707 nan 8.280 nan 0.000 0.460 96 c N 0.788 119.304 118.600 -0.140 0.000 2.493 96 c HA 1.037 5.582 4.570 -0.042 0.000 0.326 96 c C -0.271 173.652 174.090 -0.279 0.000 1.200 96 c CA -0.672 55.300 56.329 -0.594 0.000 1.739 96 c CB 0.365 42.194 42.510 -1.136 0.000 2.300 96 c HN 1.049 nan 8.230 nan 0.000 0.500 97 A N 2.690 125.331 122.820 -0.299 0.000 2.609 97 A HA 0.870 5.165 4.320 -0.042 0.000 0.291 97 A C -1.049 176.331 177.584 -0.339 0.000 1.096 97 A CA -0.661 51.127 52.037 -0.415 0.000 0.684 97 A CB 1.355 19.730 19.000 -1.042 0.000 1.282 97 A HN 1.114 nan 8.150 nan 0.000 0.412 98 R N 0.693 120.950 120.500 -0.404 0.000 2.407 98 R HA 0.621 4.936 4.340 -0.042 0.000 0.303 98 R C -0.048 175.999 176.300 -0.421 0.000 0.981 98 R CA 0.424 56.081 56.100 -0.737 0.000 0.905 98 R CB 1.444 31.134 30.300 -1.016 0.000 1.099 98 R HN 1.106 nan 8.270 nan 0.000 0.459 99 G N 0.306 108.868 108.800 -0.397 0.000 3.140 99 G HA2 0.678 4.613 3.960 -0.042 0.000 0.271 99 G HA3 0.678 4.613 3.960 -0.042 0.000 0.271 99 G C -0.215 174.550 174.900 -0.226 0.000 1.370 99 G CA -0.078 44.876 45.100 -0.243 0.000 1.014 99 G HN 0.822 nan 8.290 nan 0.000 0.541 100 G N -1.192 107.432 108.800 -0.293 0.000 2.067 100 G HA2 0.218 4.153 3.960 -0.042 0.000 0.080 100 G HA3 0.218 4.153 3.960 -0.042 0.000 0.080 100 G C 0.677 175.446 174.900 -0.217 0.000 2.159 100 G CA 1.033 46.012 45.100 -0.202 0.000 1.192 100 G HN 1.823 nan 8.290 nan 0.000 0.351 101 T N 1.745 116.224 114.554 -0.125 0.000 2.771 101 T HA 0.543 4.869 4.350 -0.042 0.000 0.277 101 T C 1.393 175.986 174.700 -0.178 0.000 0.919 101 T CA 1.120 63.152 62.100 -0.114 0.000 1.163 101 T CB -0.082 68.758 68.868 -0.047 0.000 0.876 101 T HN 2.267 nan 8.240 nan 0.000 0.545 102 G N 3.720 112.372 108.800 -0.247 0.000 2.583 102 G HA2 -0.241 3.694 3.960 -0.042 0.000 0.965 102 G HA3 -0.241 3.694 3.960 -0.042 0.000 0.965 102 G C -0.224 174.444 174.900 -0.386 0.000 1.335 102 G CA -0.376 44.521 45.100 -0.337 0.000 0.911 102 G HN 0.844 nan 8.290 nan 0.000 0.528 103 F N 1.804 121.732 119.950 -0.036 0.000 2.494 103 F HA 0.153 4.655 4.527 -0.041 0.000 0.351 103 F C 1.712 177.479 175.800 -0.055 0.000 1.205 103 F CA -0.112 57.792 58.000 -0.159 0.000 1.125 103 F CB 0.521 39.326 39.000 -0.326 0.000 1.268 103 F HN 0.434 nan 8.300 nan 0.000 0.593 104 D N 2.177 122.567 120.400 -0.016 0.000 2.077 104 D HA -0.199 4.416 4.640 -0.042 0.000 0.197 104 D C 0.188 176.462 176.300 -0.043 0.000 0.983 104 D CA 1.521 55.483 54.000 -0.063 0.000 0.841 104 D CB -0.402 40.323 40.800 -0.125 0.000 0.992 104 D HN 0.298 nan 8.370 nan 0.000 0.450 105 Y N -1.004 119.242 120.300 -0.091 0.000 2.361 105 Y HA 0.347 4.872 4.550 -0.042 0.000 0.332 105 Y C -0.188 175.725 175.900 0.020 0.000 1.101 105 Y CA -1.087 57.030 58.100 0.029 0.000 1.137 105 Y CB 1.176 39.605 38.460 -0.051 0.000 1.207 105 Y HN -0.101 nan 8.280 nan 0.000 0.463 106 W N 0.406 121.754 121.300 0.080 0.000 2.882 106 W HA 0.683 5.318 4.660 -0.041 0.000 0.345 106 W C 0.217 176.795 176.519 0.098 0.000 1.125 106 W CA -1.172 56.197 57.345 0.039 0.000 1.167 106 W CB 1.132 30.543 29.460 -0.081 0.000 1.431 106 W HN 0.641 nan 8.180 nan 0.000 0.543 107 G N -0.029 108.998 108.800 0.379 0.000 2.532 107 G HA2 0.498 4.433 3.960 -0.042 0.000 0.291 107 G HA3 0.498 4.433 3.960 -0.042 0.000 0.291 107 G C 0.324 175.433 174.900 0.348 0.000 1.349 107 G CA -0.169 45.099 45.100 0.279 0.000 1.038 107 G HN 0.679 nan 8.290 nan 0.000 0.518 108 A N -1.629 121.335 122.820 0.240 0.000 2.208 108 A HA 0.534 4.829 4.320 -0.042 0.000 0.209 108 A C 1.481 179.195 177.584 0.217 0.000 1.161 108 A CA 1.320 53.490 52.037 0.222 0.000 0.782 108 A CB -0.989 18.083 19.000 0.121 0.000 0.816 108 A HN 2.510 nan 8.150 nan 0.000 0.477 109 G N -1.690 107.201 108.800 0.152 0.000 2.785 109 G HA2 0.078 4.013 3.960 -0.042 0.000 0.685 109 G HA3 0.078 4.013 3.960 -0.042 0.000 0.685 109 G C -0.191 174.625 174.900 -0.140 0.000 1.480 109 G CA -0.025 44.924 45.100 -0.251 0.000 0.915 109 G HN 1.130 nan 8.290 nan 0.000 0.576 110 T N 0.530 115.021 114.554 -0.106 0.000 2.861 110 T HA 0.684 5.009 4.350 -0.042 0.000 0.287 110 T C 0.423 175.128 174.700 0.008 0.000 1.003 110 T CA 0.414 62.503 62.100 -0.019 0.000 0.977 110 T CB 1.198 70.085 68.868 0.032 0.000 0.996 110 T HN 0.940 nan 8.240 nan 0.000 0.448 111 T N 5.022 119.578 114.554 0.004 0.000 2.832 111 T HA 0.522 4.847 4.350 -0.042 0.000 0.296 111 T C -0.523 174.204 174.700 0.046 0.000 0.968 111 T CA -0.284 61.838 62.100 0.037 0.000 1.107 111 T CB 0.496 69.374 68.868 0.016 0.000 0.916 111 T HN 0.475 nan 8.240 nan 0.000 0.517 112 L N 3.783 125.065 121.223 0.098 0.000 2.362 112 L HA 0.658 4.973 4.340 -0.042 0.000 0.271 112 L C -0.519 176.413 176.870 0.104 0.000 1.002 112 L CA -0.114 54.755 54.840 0.048 0.000 0.818 112 L CB 2.210 44.229 42.059 -0.067 0.000 1.298 112 L HN 0.595 nan 8.230 nan 0.000 0.420 113 T N 3.936 118.546 114.554 0.093 0.000 2.864 113 T HA 0.457 4.782 4.350 -0.042 0.000 0.299 113 T C -0.783 174.003 174.700 0.144 0.000 1.011 113 T CA -0.410 61.776 62.100 0.145 0.000 0.975 113 T CB 1.283 70.256 68.868 0.175 0.000 0.962 113 T HN 0.306 nan 8.240 nan 0.000 0.448 114 V N 3.475 123.469 119.914 0.132 0.000 2.353 114 V HA 0.661 4.756 4.120 -0.042 0.000 0.264 114 V C 0.262 176.415 176.094 0.098 0.000 1.049 114 V CA -0.141 62.217 62.300 0.097 0.000 0.896 114 V CB 0.772 32.643 31.823 0.081 0.000 1.025 114 V HN 0.933 nan 8.190 nan 0.000 0.475 115 S N 3.511 119.263 115.700 0.086 0.000 2.537 115 S HA 0.694 5.139 4.470 -0.042 0.000 0.270 115 S C 0.531 175.075 174.600 -0.093 0.000 1.142 115 S CA 0.206 58.414 58.200 0.013 0.000 0.870 115 S CB 2.118 65.379 63.200 0.103 0.000 1.112 115 S HN 0.813 nan 8.310 nan 0.000 0.466 116 A N 2.504 125.227 122.820 -0.161 0.000 2.195 116 A HA 0.684 4.979 4.320 -0.042 0.000 0.210 116 A C 1.180 178.591 177.584 -0.288 0.000 1.165 116 A CA 0.687 52.621 52.037 -0.170 0.000 0.806 116 A CB -0.751 18.174 19.000 -0.125 0.000 0.847 116 A HN 1.322 nan 8.150 nan 0.000 0.482 117 A N -0.085 122.423 122.820 -0.520 0.000 2.492 117 A HA 0.532 4.827 4.320 -0.042 0.000 0.236 117 A C 0.540 177.701 177.584 -0.705 0.000 1.078 117 A CA 0.462 52.045 52.037 -0.756 0.000 0.773 117 A CB -0.088 18.117 19.000 -1.325 0.000 1.023 117 A HN 1.385 nan 8.150 nan 0.000 0.504 118 A N 0.557 123.118 122.820 -0.430 0.000 2.350 118 A HA 0.640 4.935 4.320 -0.042 0.000 0.324 118 A C 0.313 177.933 177.584 0.060 0.000 1.118 118 A CA -0.413 51.538 52.037 -0.143 0.000 0.783 118 A CB 0.402 19.362 19.000 -0.067 0.000 1.236 118 A HN 0.910 nan 8.150 nan 0.000 0.457 119 T N 2.736 117.436 114.554 0.243 0.000 2.750 119 T HA 0.352 4.677 4.350 -0.042 0.000 0.277 119 T C 0.461 175.321 174.700 0.266 0.000 0.996 119 T CA 1.580 63.898 62.100 0.364 0.000 1.195 119 T CB -0.696 68.314 68.868 0.237 0.000 0.963 119 T HN 1.076 nan 8.240 nan 0.000 0.516 120 T N 2.783 117.547 114.554 0.349 0.000 2.971 120 T HA 0.539 4.864 4.350 -0.042 0.000 0.304 120 T C -3.156 171.718 174.700 0.290 0.000 1.038 120 T CA -2.073 60.173 62.100 0.244 0.000 1.007 120 T CB 2.254 71.209 68.868 0.145 0.000 1.055 120 T HN 0.183 nan 8.240 nan 0.000 0.451 121 P HA 0.241 nan 4.420 nan 0.000 0.268 121 P C -2.520 174.808 177.300 0.047 0.000 1.208 121 P CA -1.001 62.219 63.100 0.201 0.000 0.777 121 P CB -0.262 31.528 31.700 0.149 0.000 0.875 122 P HA 0.148 nan 4.420 nan 0.000 0.279 122 P C -0.613 176.630 177.300 -0.096 0.000 1.252 122 P CA -0.288 62.783 63.100 -0.048 0.000 0.811 122 P CB 0.738 32.335 31.700 -0.172 0.000 1.035 123 S N 0.603 116.220 115.700 -0.140 0.000 2.429 123 S HA 0.313 4.758 4.470 -0.042 0.000 0.302 123 S C -0.216 174.079 174.600 -0.509 0.000 1.115 123 S CA -0.648 57.346 58.200 -0.343 0.000 1.095 123 S CB 0.877 63.850 63.200 -0.380 0.000 0.987 123 S HN 0.390 nan 8.310 nan 0.000 0.474 124 V N 5.846 125.462 119.914 -0.496 0.000 2.398 124 V HA 0.589 4.684 4.120 -0.042 0.000 0.286 124 V C -1.880 173.986 176.094 -0.380 0.000 1.026 124 V CA -0.438 61.644 62.300 -0.364 0.000 0.868 124 V CB 0.635 32.334 31.823 -0.207 0.000 0.982 124 V HN 0.804 nan 8.190 nan 0.000 0.443 125 Y N 7.731 128.034 120.300 0.004 0.000 2.364 125 Y HA 0.597 5.119 4.550 -0.046 0.000 0.340 125 Y C -2.135 173.778 175.900 0.022 0.000 0.975 125 Y CA -3.061 55.049 58.100 0.016 0.000 1.089 125 Y CB 1.894 40.369 38.460 0.025 0.000 1.192 125 Y HN 0.502 nan 8.280 nan 0.000 0.454 126 P HA 0.194 nan 4.420 nan 0.000 0.276 126 P C -0.823 176.554 177.300 0.129 0.000 1.230 126 P CA -0.033 63.149 63.100 0.137 0.000 0.776 126 P CB 1.376 33.151 31.700 0.124 0.000 0.888 127 L N 2.731 124.022 121.223 0.114 0.000 2.356 127 L HA 0.520 4.835 4.340 -0.042 0.000 0.264 127 L C 0.570 177.451 176.870 0.018 0.000 1.029 127 L CA -0.650 54.236 54.840 0.076 0.000 0.897 127 L CB 1.068 43.181 42.059 0.090 0.000 1.256 127 L HN 0.381 nan 8.230 nan 0.000 0.444 128 A N 4.142 126.980 122.820 0.031 0.000 2.295 128 A HA 0.842 5.137 4.320 -0.042 0.000 0.318 128 A C -2.365 175.244 177.584 0.042 0.000 1.134 128 A CA -1.496 50.547 52.037 0.010 0.000 0.827 128 A CB 0.345 19.448 19.000 0.171 0.000 1.136 128 A HN 0.398 nan 8.150 nan 0.000 0.493 129 P HA 0.099 nan 4.420 nan 0.000 0.266 129 P C 0.863 178.215 177.300 0.086 0.000 1.186 129 P CA 0.527 63.672 63.100 0.075 0.000 0.767 129 P CB 0.467 32.247 31.700 0.133 0.000 0.820 130 G N 1.110 109.944 108.800 0.057 0.000 3.340 130 G HA2 0.100 4.035 3.960 -0.042 0.000 0.240 130 G HA3 0.100 4.035 3.960 -0.042 0.000 0.240 130 G C 0.876 175.808 174.900 0.053 0.000 1.327 130 G CA 0.669 45.798 45.100 0.048 0.000 1.170 130 G HN 0.672 nan 8.290 nan 0.000 0.520 131 S N -2.320 113.425 115.700 0.075 0.000 2.156 131 S HA -0.349 4.096 4.470 -0.042 0.000 0.234 131 S C 1.854 176.487 174.600 0.055 0.000 1.141 131 S CA 2.171 60.412 58.200 0.068 0.000 1.592 131 S CB -1.432 61.797 63.200 0.049 0.000 2.054 131 S HN 1.535 nan 8.310 nan 0.000 0.586 132 A N -0.407 122.440 122.820 0.045 0.000 2.026 132 A HA 0.494 4.789 4.320 -0.042 0.000 0.198 132 A C 0.928 178.533 177.584 0.035 0.000 1.390 132 A CA 1.049 53.108 52.037 0.036 0.000 0.915 132 A CB 0.080 19.096 19.000 0.026 0.000 0.974 132 A HN 0.722 nan 8.150 nan 0.000 0.477 133 T N 2.279 116.854 114.554 0.035 0.000 2.848 133 T HA 0.521 4.846 4.350 -0.042 0.000 0.283 133 T C -0.283 174.438 174.700 0.035 0.000 0.919 133 T CA 0.980 63.097 62.100 0.029 0.000 1.071 133 T CB -0.119 68.762 68.868 0.021 0.000 0.912 133 T HN 1.009 nan 8.240 nan 0.000 0.570 134 A N 2.582 125.423 122.820 0.034 0.000 2.411 134 A HA 0.609 4.904 4.320 -0.042 0.000 0.303 134 A C 0.143 177.746 177.584 0.032 0.000 1.038 134 A CA -0.797 51.263 52.037 0.037 0.000 1.011 134 A CB -0.017 19.019 19.000 0.061 0.000 1.505 134 A HN 0.858 nan 8.150 nan 0.000 0.380 135 A N 2.274 125.109 122.820 0.024 0.000 2.897 135 A HA 0.634 4.929 4.320 -0.042 0.000 0.287 135 A C 1.548 179.144 177.584 0.020 0.000 1.748 135 A CA 1.224 53.273 52.037 0.020 0.000 1.397 135 A CB -1.610 17.399 19.000 0.015 0.000 1.049 135 A HN 2.813 nan 8.150 nan 0.000 0.592 136 A N 1.494 124.328 122.820 0.023 0.000 5.251 136 A HA -0.366 3.929 4.320 -0.042 0.000 0.334 136 A C 2.559 180.158 177.584 0.025 0.000 1.764 136 A CA 3.432 55.482 52.037 0.023 0.000 0.708 136 A CB -2.196 16.814 19.000 0.016 0.000 1.420 136 A HN 2.239 nan 8.150 nan 0.000 0.394 137 S N -0.582 115.130 115.700 0.019 0.000 2.407 137 S HA -0.228 4.217 4.470 -0.042 0.000 0.244 137 S C 1.017 175.630 174.600 0.022 0.000 1.077 137 S CA 2.444 60.655 58.200 0.018 0.000 1.159 137 S CB -0.602 62.605 63.200 0.012 0.000 1.045 137 S HN 1.065 nan 8.310 nan 0.000 0.438 138 M N 1.859 121.469 119.600 0.017 0.000 2.300 138 M HA 0.587 5.042 4.480 -0.042 0.000 0.348 138 M C -0.920 175.391 176.300 0.019 0.000 1.151 138 M CA -0.669 54.638 55.300 0.012 0.000 1.046 138 M CB 1.351 33.950 32.600 -0.002 0.000 1.647 138 M HN 0.122 nan 8.290 nan 0.000 0.451 139 V N 2.151 122.077 119.914 0.020 0.000 2.555 139 V HA 0.562 4.657 4.120 -0.042 0.000 0.302 139 V C 0.104 176.167 176.094 -0.052 0.000 1.038 139 V CA -0.620 61.695 62.300 0.025 0.000 0.887 139 V CB 2.105 33.996 31.823 0.113 0.000 0.991 139 V HN 0.865 nan 8.190 nan 0.000 0.434 140 T N 5.859 120.369 114.554 -0.074 0.000 2.823 140 T HA 0.684 5.009 4.350 -0.042 0.000 0.279 140 T C -0.770 173.810 174.700 -0.201 0.000 0.998 140 T CA -0.351 61.671 62.100 -0.130 0.000 0.994 140 T CB 1.089 69.920 68.868 -0.062 0.000 0.960 140 T HN 0.193 nan 8.240 nan 0.000 0.448 141 L N 1.929 122.966 121.223 -0.311 0.000 2.301 141 L HA 0.925 5.240 4.340 -0.042 0.000 0.264 141 L C 0.666 177.429 176.870 -0.179 0.000 1.016 141 L CA -0.550 54.088 54.840 -0.336 0.000 0.821 141 L CB 1.639 43.365 42.059 -0.554 0.000 1.346 141 L HN 0.841 nan 8.230 nan 0.000 0.429 142 G N -0.924 107.892 108.800 0.027 0.000 2.725 142 G HA2 0.583 4.518 3.960 -0.042 0.000 0.288 142 G HA3 0.583 4.518 3.960 -0.042 0.000 0.288 142 G C -1.966 173.176 174.900 0.404 0.000 1.399 142 G CA -0.351 44.891 45.100 0.237 0.000 0.859 142 G HN 0.591 nan 8.290 nan 0.000 0.479 143 c N 0.891 119.712 118.600 0.370 0.000 2.516 143 c HA 0.630 5.175 4.570 -0.042 0.000 0.338 143 c C -0.804 173.377 174.090 0.150 0.000 1.132 143 c CA -0.765 55.677 56.329 0.188 0.000 1.310 143 c CB 0.368 42.846 42.510 -0.055 0.000 1.898 143 c HN 0.693 nan 8.230 nan 0.000 0.452 144 L N 6.897 128.206 121.223 0.143 0.000 2.272 144 L HA 0.661 4.976 4.340 -0.042 0.000 0.289 144 L C -0.785 176.153 176.870 0.113 0.000 1.032 144 L CA 0.019 54.959 54.840 0.166 0.000 0.810 144 L CB 1.557 43.760 42.059 0.239 0.000 1.205 144 L HN 0.524 nan 8.230 nan 0.000 0.422 145 V N 6.049 126.023 119.914 0.099 0.000 2.266 145 V HA 0.314 4.410 4.120 -0.042 0.000 0.271 145 V C 0.077 176.281 176.094 0.184 0.000 1.032 145 V CA -0.718 61.616 62.300 0.057 0.000 0.806 145 V CB 1.027 32.849 31.823 -0.002 0.000 1.052 145 V HN 0.787 nan 8.190 nan 0.000 0.449 146 K N 1.717 122.204 120.400 0.145 0.000 2.221 146 K HA 0.856 5.152 4.320 -0.042 0.000 0.243 146 K C 0.465 177.150 176.600 0.141 0.000 0.968 146 K CA -0.303 56.089 56.287 0.175 0.000 0.846 146 K CB 1.979 34.582 32.500 0.171 0.000 1.141 146 K HN 0.820 nan 8.250 nan 0.000 0.434 147 G N 1.617 110.466 108.800 0.082 0.000 2.392 147 G HA2 -0.235 3.700 3.960 -0.042 0.000 0.290 147 G HA3 -0.235 3.700 3.960 -0.042 0.000 0.290 147 G C -0.962 173.990 174.900 0.086 0.000 1.032 147 G CA 0.745 45.870 45.100 0.041 0.000 1.269 147 G HN 0.836 nan 8.290 nan 0.000 0.511 148 Y N -1.230 119.088 120.300 0.031 0.000 2.562 148 Y HA 0.858 5.383 4.550 -0.041 0.000 0.345 148 Y C -0.936 175.075 175.900 0.186 0.000 1.045 148 Y CA -3.381 54.697 58.100 -0.038 0.000 1.028 148 Y CB 1.435 39.706 38.460 -0.314 0.000 1.297 148 Y HN 0.624 nan 8.280 nan 0.000 0.463 149 F N 5.027 125.105 119.950 0.213 0.000 2.635 149 F HA 0.748 5.249 4.527 -0.042 0.000 0.314 149 F C -3.008 173.078 175.800 0.477 0.000 1.119 149 F CA -1.847 56.334 58.000 0.301 0.000 1.000 149 F CB 2.632 41.681 39.000 0.081 0.000 1.278 149 F HN 0.474 nan 8.300 nan 0.000 0.446 150 P HA 0.295 nan 4.420 nan 0.000 0.346 150 P C -1.157 176.177 177.300 0.057 0.000 1.263 150 P CA -0.253 62.411 63.100 -0.728 0.000 0.777 150 P CB 1.424 32.463 31.700 -1.102 0.000 1.541 151 E N -0.005 120.130 120.200 -0.110 0.000 2.349 151 E HA 0.326 4.651 4.350 -0.042 0.000 0.262 151 E C -1.673 174.907 176.600 -0.033 0.000 1.088 151 E CA -1.095 55.262 56.400 -0.071 0.000 0.899 151 E CB 0.059 29.580 29.700 -0.299 0.000 1.044 151 E HN 0.451 nan 8.360 nan 0.000 0.420 152 P HA 0.388 nan 4.420 nan 0.000 0.319 152 P C -1.063 176.214 177.300 -0.039 0.000 1.291 152 P CA -0.577 62.507 63.100 -0.028 0.000 0.817 152 P CB 1.162 32.830 31.700 -0.053 0.000 1.349 153 V N -4.309 115.521 119.914 -0.139 0.000 2.789 153 V HA 0.639 4.734 4.120 -0.042 0.000 0.311 153 V C -0.389 175.615 176.094 -0.150 0.000 1.073 153 V CA -0.467 61.689 62.300 -0.241 0.000 0.921 153 V CB 1.309 32.800 31.823 -0.554 0.000 1.009 153 V HN 0.479 nan 8.190 nan 0.000 0.426 154 T N 3.535 118.010 114.554 -0.132 0.000 2.771 154 T HA 0.678 5.003 4.350 -0.042 0.000 0.281 154 T C -0.451 174.171 174.700 -0.130 0.000 0.982 154 T CA -0.281 61.757 62.100 -0.103 0.000 0.978 154 T CB 1.355 70.174 68.868 -0.082 0.000 0.930 154 T HN 0.712 nan 8.240 nan 0.000 0.447 155 V N 4.422 124.264 119.914 -0.119 0.000 2.483 155 V HA 0.721 4.816 4.120 -0.042 0.000 0.297 155 V C 0.234 176.231 176.094 -0.162 0.000 1.027 155 V CA -0.824 61.370 62.300 -0.177 0.000 0.855 155 V CB 1.770 33.501 31.823 -0.155 0.000 0.995 155 V HN 1.088 nan 8.190 nan 0.000 0.424 156 T N 0.307 114.714 114.554 -0.245 0.000 2.883 156 T HA 0.734 5.059 4.350 -0.042 0.000 0.296 156 T C -1.494 173.028 174.700 -0.297 0.000 1.117 156 T CA -0.725 61.289 62.100 -0.143 0.000 1.006 156 T CB 1.894 70.731 68.868 -0.052 0.000 1.191 156 T HN 0.405 nan 8.240 nan 0.000 0.508 157 W N 0.677 121.960 121.300 -0.028 0.000 2.529 157 W HA 0.576 5.202 4.660 -0.056 0.000 0.321 157 W C 0.030 176.540 176.519 -0.015 0.000 1.047 157 W CA -0.275 57.055 57.345 -0.025 0.000 1.216 157 W CB 0.727 30.166 29.460 -0.035 0.000 1.357 157 W HN 0.902 nan 8.180 nan 0.000 0.489 158 N N 1.827 120.637 118.700 0.183 0.000 2.714 158 N HA -0.246 4.470 4.740 -0.042 0.000 0.253 158 N C 0.297 175.848 175.510 0.069 0.000 1.024 158 N CA 1.409 54.530 53.050 0.118 0.000 0.726 158 N CB -1.414 37.154 38.487 0.135 0.000 0.908 158 N HN 0.497 nan 8.380 nan 0.000 0.542 159 S N -2.487 113.231 115.700 0.030 0.000 3.350 159 S HA -0.196 4.249 4.470 -0.042 0.000 0.341 159 S C 1.545 176.157 174.600 0.021 0.000 1.176 159 S CA 1.952 60.157 58.200 0.010 0.000 0.972 159 S CB -1.408 61.797 63.200 0.008 0.000 0.953 159 S HN 1.528 nan 8.310 nan 0.000 0.565 160 G N -0.704 108.123 108.800 0.044 0.000 2.278 160 G HA2 -0.048 3.887 3.960 -0.042 0.000 0.210 160 G HA3 -0.048 3.887 3.960 -0.042 0.000 0.210 160 G C 0.946 175.877 174.900 0.051 0.000 1.000 160 G CA 0.851 45.977 45.100 0.044 0.000 0.635 160 G HN 1.496 nan 8.290 nan 0.000 0.495 161 A N 0.101 122.954 122.820 0.055 0.000 1.927 161 A HA 0.267 4.562 4.320 -0.042 0.000 0.220 161 A C 1.328 178.942 177.584 0.049 0.000 1.185 161 A CA 1.545 53.611 52.037 0.049 0.000 0.639 161 A CB -0.256 18.777 19.000 0.055 0.000 0.820 161 A HN 0.874 nan 8.150 nan 0.000 0.451 162 L N 0.326 121.595 121.223 0.077 0.000 2.264 162 L HA 0.301 4.616 4.340 -0.042 0.000 0.289 162 L C 1.020 177.919 176.870 0.048 0.000 1.044 162 L CA 0.100 54.970 54.840 0.049 0.000 0.807 162 L CB 1.786 43.877 42.059 0.053 0.000 1.192 162 L HN 0.430 nan 8.230 nan 0.000 0.425 163 S N -0.945 114.754 115.700 -0.002 0.000 2.663 163 S HA 0.122 4.567 4.470 -0.042 0.000 0.247 163 S C 0.564 175.127 174.600 -0.062 0.000 1.074 163 S CA -0.138 58.055 58.200 -0.010 0.000 0.955 163 S CB 0.448 63.645 63.200 -0.005 0.000 0.901 163 S HN 0.552 nan 8.310 nan 0.000 0.505 164 S N 0.444 116.095 115.700 -0.082 0.000 2.690 164 S HA 0.697 5.142 4.470 -0.042 0.000 0.291 164 S C 1.090 175.586 174.600 -0.173 0.000 1.138 164 S CA -0.021 58.109 58.200 -0.116 0.000 1.013 164 S CB 0.752 63.903 63.200 -0.082 0.000 1.053 164 S HN 1.590 nan 8.310 nan 0.000 0.539 165 G N -0.481 108.190 108.800 -0.215 0.000 2.153 165 G HA2 -0.192 3.743 3.960 -0.042 0.000 0.252 165 G HA3 -0.192 3.743 3.960 -0.042 0.000 0.252 165 G C -0.122 174.551 174.900 -0.377 0.000 0.994 165 G CA 0.147 45.094 45.100 -0.255 0.000 0.698 165 G HN 1.094 nan 8.290 nan 0.000 0.521 166 V N 1.315 120.970 119.914 -0.432 0.000 2.547 166 V HA 0.721 4.816 4.120 -0.042 0.000 0.299 166 V C -0.068 175.681 176.094 -0.575 0.000 1.040 166 V CA -0.936 61.117 62.300 -0.412 0.000 0.913 166 V CB 1.825 33.527 31.823 -0.202 0.000 0.992 166 V HN 0.356 nan 8.190 nan 0.000 0.449 167 H N 1.583 120.587 119.070 -0.110 0.000 2.782 167 H HA 0.508 5.039 4.556 -0.042 0.000 0.347 167 H C -0.791 174.407 175.328 -0.216 0.000 1.038 167 H CA -0.408 55.490 56.048 -0.250 0.000 1.255 167 H CB 2.278 31.844 29.762 -0.326 0.000 1.623 167 H HN 0.595 nan 8.280 nan 0.000 0.525 168 T N 4.703 119.150 114.554 -0.179 0.000 2.812 168 T HA 0.422 4.747 4.350 -0.042 0.000 0.282 168 T C -0.122 174.447 174.700 -0.219 0.000 0.990 168 T CA -0.525 61.549 62.100 -0.044 0.000 0.960 168 T CB 0.484 69.375 68.868 0.037 0.000 0.948 168 T HN 0.179 nan 8.240 nan 0.000 0.438 169 F N 2.795 122.806 119.950 0.100 0.000 2.399 169 F HA 0.501 5.002 4.527 -0.044 0.000 0.328 169 F C -1.926 173.911 175.800 0.062 0.000 1.084 169 F CA -2.683 55.359 58.000 0.070 0.000 1.053 169 F CB 0.391 39.428 39.000 0.060 0.000 1.209 169 F HN 0.298 nan 8.300 nan 0.000 0.502 170 P HA 0.143 nan 4.420 nan 0.000 0.268 170 P C -0.781 176.607 177.300 0.148 0.000 1.204 170 P CA -0.189 62.992 63.100 0.136 0.000 0.768 170 P CB 0.493 32.257 31.700 0.107 0.000 0.842 171 A N 2.985 125.868 122.820 0.107 0.000 2.466 171 A HA 0.434 4.729 4.320 -0.042 0.000 0.238 171 A C 0.320 177.987 177.584 0.139 0.000 1.074 171 A CA 0.107 52.217 52.037 0.122 0.000 0.774 171 A CB -0.217 18.803 19.000 0.032 0.000 1.015 171 A HN 0.475 nan 8.150 nan 0.000 0.498 172 V N -0.536 119.484 119.914 0.177 0.000 3.160 172 V HA 0.723 4.818 4.120 -0.042 0.000 0.310 172 V C -0.428 175.772 176.094 0.177 0.000 1.181 172 V CA -1.084 61.316 62.300 0.167 0.000 1.047 172 V CB 1.565 33.449 31.823 0.101 0.000 1.068 172 V HN 0.747 nan 8.190 nan 0.000 0.441 173 L N 1.822 123.109 121.223 0.106 0.000 2.275 173 L HA 0.620 4.935 4.340 -0.042 0.000 0.288 173 L C -0.208 176.652 176.870 -0.017 0.000 1.046 173 L CA -0.073 54.768 54.840 0.002 0.000 0.805 173 L CB 1.440 43.480 42.059 -0.032 0.000 1.193 173 L HN 0.843 nan 8.230 nan 0.000 0.426 174 Q N 2.822 122.593 119.800 -0.048 0.000 2.309 174 Q HA 0.394 4.709 4.340 -0.042 0.000 0.270 174 Q C 0.227 176.191 176.000 -0.059 0.000 1.023 174 Q CA 0.193 55.976 55.803 -0.033 0.000 0.758 174 Q CB 1.599 30.328 28.738 -0.014 0.000 1.247 174 Q HN 0.882 nan 8.270 nan 0.000 0.455 175 S N 3.012 118.681 115.700 -0.050 0.000 4.064 175 S HA -0.281 4.164 4.470 -0.042 0.000 0.625 175 S C 0.329 174.873 174.600 -0.093 0.000 2.010 175 S CA 1.247 59.410 58.200 -0.062 0.000 4.186 175 S CB -1.268 61.898 63.200 -0.057 0.000 0.211 175 S HN 0.832 nan 8.310 nan 0.000 0.605 176 D N 1.599 121.925 120.400 -0.124 0.000 2.538 176 D HA 0.518 5.133 4.640 -0.042 0.000 0.231 176 D C -0.301 175.853 176.300 -0.244 0.000 1.229 176 D CA -0.028 53.865 54.000 -0.178 0.000 0.828 176 D CB -0.057 40.633 40.800 -0.183 0.000 1.035 176 D HN 0.440 nan 8.370 nan 0.000 0.495 177 L N 0.462 121.553 121.223 -0.221 0.000 2.333 177 L HA 0.416 4.731 4.340 -0.042 0.000 0.269 177 L C -0.520 176.152 176.870 -0.330 0.000 1.010 177 L CA -1.085 53.607 54.840 -0.247 0.000 0.818 177 L CB 1.805 43.788 42.059 -0.126 0.000 1.306 177 L HN -0.095 nan 8.230 nan 0.000 0.430 178 Y N -0.113 119.982 120.300 -0.342 0.000 2.301 178 Y HA 0.431 4.955 4.550 -0.042 0.000 0.325 178 Y C 0.288 175.893 175.900 -0.492 0.000 1.203 178 Y CA -0.267 57.523 58.100 -0.517 0.000 1.255 178 Y CB 1.723 39.607 38.460 -0.960 0.000 1.232 178 Y HN 0.401 nan 8.280 nan 0.000 0.501 179 T N 4.744 119.308 114.554 0.017 0.000 2.921 179 T HA 0.565 4.890 4.350 -0.042 0.000 0.297 179 T C -1.399 173.423 174.700 0.204 0.000 1.013 179 T CA -0.725 61.452 62.100 0.129 0.000 0.990 179 T CB 1.222 70.146 68.868 0.093 0.000 1.023 179 T HN 0.582 nan 8.240 nan 0.000 0.447 180 L N 2.022 123.410 121.223 0.275 0.000 2.415 180 L HA 0.939 5.254 4.340 -0.042 0.000 0.256 180 L C -0.954 176.036 176.870 0.200 0.000 1.010 180 L CA -0.522 54.461 54.840 0.238 0.000 0.826 180 L CB 2.169 44.390 42.059 0.269 0.000 1.405 180 L HN 0.804 nan 8.230 nan 0.000 0.410 181 S N 1.207 117.044 115.700 0.228 0.000 2.661 181 S HA 0.867 5.312 4.470 -0.042 0.000 0.285 181 S C -0.857 173.981 174.600 0.396 0.000 1.138 181 S CA -0.491 57.852 58.200 0.239 0.000 0.855 181 S CB 1.692 64.978 63.200 0.142 0.000 1.136 181 S HN 0.920 nan 8.310 nan 0.000 0.484 182 S N 0.172 116.113 115.700 0.402 0.000 2.550 182 S HA 0.821 5.266 4.470 -0.042 0.000 0.270 182 S C -1.177 173.754 174.600 0.552 0.000 1.145 182 S CA -0.078 58.422 58.200 0.500 0.000 0.852 182 S CB 1.314 64.779 63.200 0.443 0.000 1.119 182 S HN 1.866 nan 8.310 nan 0.000 0.465 183 S N 1.516 117.465 115.700 0.415 0.000 2.588 183 S HA 0.867 5.312 4.470 -0.042 0.000 0.275 183 S C -1.356 173.066 174.600 -0.298 0.000 1.130 183 S CA -0.666 57.602 58.200 0.113 0.000 0.855 183 S CB 1.407 64.716 63.200 0.180 0.000 1.116 183 S HN 1.563 nan 8.310 nan 0.000 0.472 184 V N 1.315 120.847 119.914 -0.636 0.000 2.808 184 V HA 0.738 4.833 4.120 -0.042 0.000 0.308 184 V C -1.240 174.577 176.094 -0.461 0.000 1.099 184 V CA -0.109 61.751 62.300 -0.735 0.000 0.920 184 V CB 2.183 33.209 31.823 -1.328 0.000 1.014 184 V HN 1.151 nan 8.190 nan 0.000 0.425 185 T N 6.295 120.665 114.554 -0.306 0.000 2.770 185 T HA 0.686 5.011 4.350 -0.042 0.000 0.283 185 T C -0.421 174.182 174.700 -0.162 0.000 0.988 185 T CA -0.304 61.682 62.100 -0.191 0.000 0.957 185 T CB 1.235 70.039 68.868 -0.108 0.000 0.930 185 T HN 1.100 nan 8.240 nan 0.000 0.443 186 V N 1.376 121.217 119.914 -0.121 0.000 3.074 186 V HA 0.832 4.927 4.120 -0.042 0.000 0.314 186 V C -2.768 173.325 176.094 -0.002 0.000 1.117 186 V CA -3.219 59.045 62.300 -0.060 0.000 1.014 186 V CB 1.816 33.615 31.823 -0.041 0.000 1.057 186 V HN 0.538 nan 8.190 nan 0.000 0.438 187 P HA 0.116 nan 4.420 nan 0.000 0.269 187 P C 0.651 177.990 177.300 0.064 0.000 1.215 187 P CA 0.230 63.347 63.100 0.030 0.000 0.780 187 P CB 1.063 32.776 31.700 0.022 0.000 0.898 188 S N -0.118 115.618 115.700 0.061 0.000 2.803 188 S HA -0.010 4.435 4.470 -0.042 0.000 0.226 188 S C 1.247 175.883 174.600 0.060 0.000 0.962 188 S CA 0.378 58.627 58.200 0.081 0.000 0.968 188 S CB -0.968 62.269 63.200 0.061 0.000 0.786 188 S HN 0.383 nan 8.310 nan 0.000 0.527 189 S N 2.506 118.237 115.700 0.052 0.000 2.398 189 S HA 0.180 4.625 4.470 -0.042 0.000 0.220 189 S C -0.808 173.813 174.600 0.036 0.000 1.046 189 S CA 0.181 58.399 58.200 0.031 0.000 0.953 189 S CB -1.118 62.097 63.200 0.024 0.000 0.856 189 S HN 0.400 nan 8.310 nan 0.000 0.506 190 P HA -0.090 nan 4.420 nan 0.000 0.208 190 P C -0.000 177.366 177.300 0.110 0.000 1.195 190 P CA 0.871 64.031 63.100 0.099 0.000 0.927 190 P CB -0.035 31.741 31.700 0.127 0.000 0.778 191 W N 1.376 122.676 121.300 -0.001 0.000 2.416 191 W HA 0.256 4.931 4.660 0.024 0.000 0.318 191 W C -1.836 174.688 176.519 0.008 0.000 1.150 191 W CA -0.594 56.755 57.345 0.006 0.000 1.392 191 W CB 0.492 29.952 29.460 0.000 0.000 1.311 191 W HN 0.271 nan 8.180 nan 0.000 0.436 192 P HA -0.152 nan 4.420 nan 0.000 0.535 192 P C 0.939 177.878 177.300 -0.602 0.000 0.643 192 P CA 0.962 63.395 63.100 -1.112 0.000 2.509 192 P CB -0.308 31.059 31.700 -0.555 0.000 1.141 193 S N -0.530 114.972 115.700 -0.332 0.000 2.489 193 S HA 0.113 4.558 4.470 -0.042 0.000 0.228 193 S C 0.643 175.186 174.600 -0.094 0.000 0.995 193 S CA 0.606 58.707 58.200 -0.164 0.000 0.934 193 S CB -0.013 63.128 63.200 -0.098 0.000 0.771 193 S HN 0.248 nan 8.310 nan 0.000 0.522 194 E N 1.858 122.016 120.200 -0.069 0.000 2.246 194 E HA 0.321 4.646 4.350 -0.042 0.000 0.266 194 E C -0.880 175.802 176.600 0.136 0.000 0.880 194 E CA -0.521 55.901 56.400 0.038 0.000 0.762 194 E CB 1.902 31.646 29.700 0.073 0.000 1.180 194 E HN 0.356 nan 8.360 nan 0.000 0.416 195 T N 0.062 114.698 114.554 0.136 0.000 2.853 195 T HA 0.281 4.606 4.350 -0.042 0.000 0.298 195 T C 0.123 174.977 174.700 0.256 0.000 0.978 195 T CA -0.697 61.530 62.100 0.211 0.000 1.152 195 T CB 0.506 69.455 68.868 0.136 0.000 0.914 195 T HN 0.208 nan 8.240 nan 0.000 0.539 196 V N 1.691 121.810 119.914 0.341 0.000 2.487 196 V HA 0.783 4.878 4.120 -0.042 0.000 0.298 196 V C -0.379 175.868 176.094 0.254 0.000 1.028 196 V CA -0.490 61.970 62.300 0.267 0.000 0.860 196 V CB 1.711 33.646 31.823 0.187 0.000 0.991 196 V HN 1.028 nan 8.190 nan 0.000 0.427 197 T N 5.606 120.288 114.554 0.213 0.000 2.829 197 T HA 0.496 4.821 4.350 -0.042 0.000 0.280 197 T C -0.302 174.411 174.700 0.022 0.000 0.999 197 T CA -0.236 61.934 62.100 0.117 0.000 0.983 197 T CB 1.179 70.083 68.868 0.061 0.000 0.968 197 T HN 1.271 nan 8.240 nan 0.000 0.446 198 c N 4.181 122.665 118.600 -0.193 0.000 2.341 198 c HA 0.729 5.274 4.570 -0.042 0.000 0.338 198 c C -0.370 173.473 174.090 -0.411 0.000 1.257 198 c CA -0.861 55.070 56.329 -0.664 0.000 1.883 198 c CB -1.110 40.776 42.510 -1.041 0.000 2.334 198 c HN 0.924 nan 8.230 nan 0.000 0.524 199 N N 3.054 121.502 118.700 -0.419 0.000 2.372 199 N HA 0.678 5.393 4.740 -0.042 0.000 0.291 199 N C -1.264 174.088 175.510 -0.263 0.000 1.024 199 N CA -0.567 52.329 53.050 -0.255 0.000 0.873 199 N CB 2.012 40.398 38.487 -0.169 0.000 1.206 199 N HN 0.604 nan 8.380 nan 0.000 0.486 200 V N 0.602 120.393 119.914 -0.204 0.000 2.604 200 V HA 0.871 4.967 4.120 -0.042 0.000 0.305 200 V C -0.589 175.423 176.094 -0.138 0.000 1.043 200 V CA -0.869 61.316 62.300 -0.191 0.000 0.888 200 V CB 1.549 33.249 31.823 -0.204 0.000 0.995 200 V HN 0.825 nan 8.190 nan 0.000 0.429 201 A N 2.440 125.184 122.820 -0.126 0.000 2.357 201 A HA 0.597 4.892 4.320 -0.042 0.000 0.295 201 A C -0.691 176.864 177.584 -0.047 0.000 1.121 201 A CA -0.460 51.530 52.037 -0.078 0.000 0.742 201 A CB 0.630 19.587 19.000 -0.073 0.000 1.181 201 A HN 1.016 nan 8.150 nan 0.000 0.454 202 H N 4.990 123.973 119.070 -0.145 0.000 2.486 202 H HA 0.252 4.783 4.556 -0.042 0.000 0.239 202 H C -2.035 173.246 175.328 -0.078 0.000 1.480 202 H CA -2.121 53.842 56.048 -0.143 0.000 1.324 202 H CB 0.847 30.531 29.762 -0.131 0.000 1.486 202 H HN 0.385 nan 8.280 nan 0.000 0.544 203 P HA -0.304 nan 4.420 nan 0.000 0.218 203 P C 1.527 178.668 177.300 -0.265 0.000 1.165 203 P CA 2.535 65.535 63.100 -0.166 0.000 0.922 203 P CB 0.151 31.783 31.700 -0.114 0.000 0.794 204 A N -0.153 122.427 122.820 -0.400 0.000 1.881 204 A HA -0.293 4.002 4.320 -0.042 0.000 0.219 204 A C 2.240 179.614 177.584 -0.350 0.000 1.215 204 A CA 3.244 55.054 52.037 -0.379 0.000 0.648 204 A CB -1.831 16.924 19.000 -0.407 0.000 0.832 204 A HN 0.401 nan 8.150 nan 0.000 0.455 205 S N -1.620 113.741 115.700 -0.566 0.000 2.671 205 S HA 0.263 4.708 4.470 -0.042 0.000 0.220 205 S C 0.617 175.165 174.600 -0.086 0.000 0.951 205 S CA 0.837 58.937 58.200 -0.167 0.000 0.932 205 S CB -0.508 62.753 63.200 0.101 0.000 0.777 205 S HN 0.959 nan 8.310 nan 0.000 0.508 206 S N 0.752 116.375 115.700 -0.127 0.000 3.533 206 S HA -0.142 4.303 4.470 -0.042 0.000 0.347 206 S C 0.211 174.791 174.600 -0.033 0.000 1.101 206 S CA 1.139 59.298 58.200 -0.068 0.000 1.009 206 S CB -2.364 60.810 63.200 -0.044 0.000 0.916 206 S HN 0.814 nan 8.310 nan 0.000 0.496 207 T N 1.740 116.286 114.554 -0.014 0.000 2.875 207 T HA 0.574 4.899 4.350 -0.042 0.000 0.284 207 T C -0.064 174.633 174.700 -0.005 0.000 0.995 207 T CA -0.491 61.618 62.100 0.016 0.000 1.060 207 T CB 1.759 70.671 68.868 0.074 0.000 0.967 207 T HN 0.259 nan 8.240 nan 0.000 0.476 208 K N 2.372 122.759 120.400 -0.021 0.000 2.601 208 K HA 0.601 4.896 4.320 -0.042 0.000 0.249 208 K C -1.838 174.734 176.600 -0.047 0.000 0.966 208 K CA -0.557 55.706 56.287 -0.040 0.000 0.827 208 K CB 1.334 33.812 32.500 -0.037 0.000 1.178 208 K HN 0.398 nan 8.250 nan 0.000 0.437 209 V N 3.224 123.096 119.914 -0.069 0.000 2.638 209 V HA 0.378 4.473 4.120 -0.042 0.000 0.306 209 V C -0.983 175.055 176.094 -0.092 0.000 1.052 209 V CA -1.001 61.255 62.300 -0.074 0.000 0.885 209 V CB 2.054 33.826 31.823 -0.085 0.000 0.999 209 V HN 0.749 nan 8.190 nan 0.000 0.424 210 D N 3.303 123.660 120.400 -0.072 0.000 2.192 210 D HA 0.607 5.222 4.640 -0.042 0.000 0.246 210 D C -0.562 175.703 176.300 -0.059 0.000 1.042 210 D CA -0.612 53.343 54.000 -0.075 0.000 0.847 210 D CB 2.663 43.436 40.800 -0.045 0.000 1.186 210 D HN 0.335 nan 8.370 nan 0.000 0.461 211 K N 1.463 121.821 120.400 -0.070 0.000 2.578 211 K HA 0.247 4.542 4.320 -0.042 0.000 0.250 211 K C -1.004 175.602 176.600 0.010 0.000 0.955 211 K CA -0.536 55.733 56.287 -0.029 0.000 0.825 211 K CB 1.194 33.666 32.500 -0.047 0.000 1.151 211 K HN 0.079 nan 8.250 nan 0.000 0.432 212 K N 4.295 124.730 120.400 0.058 0.000 2.297 212 K HA 0.323 4.618 4.320 -0.042 0.000 0.286 212 K C -0.078 176.617 176.600 0.160 0.000 1.053 212 K CA -0.584 55.772 56.287 0.116 0.000 0.940 212 K CB 0.711 33.283 32.500 0.120 0.000 1.019 212 K HN 0.458 nan 8.250 nan 0.000 0.475 213 I N 4.826 125.522 120.570 0.210 0.000 2.294 213 I HA 0.091 4.236 4.170 -0.042 0.000 0.295 213 I C 0.161 176.571 176.117 0.489 0.000 1.098 213 I CA -0.233 61.201 61.300 0.224 0.000 1.277 213 I CB -0.008 38.006 38.000 0.024 0.000 1.434 213 I HN 0.240 nan 8.210 nan 0.000 0.498 214 V N 8.657 128.810 119.914 0.398 0.000 2.713 214 V HA 0.427 4.522 4.120 -0.042 0.000 0.307 214 V C -1.820 174.514 176.094 0.400 0.000 1.052 214 V CA -1.542 60.990 62.300 0.386 0.000 0.967 214 V CB 1.877 33.814 31.823 0.190 0.000 1.019 214 V HN 0.584 nan 8.190 nan 0.000 0.459 215 P HA 0.200 nan 4.420 nan 0.000 0.268 215 P C -0.488 176.900 177.300 0.146 0.000 1.205 215 P CA -0.188 63.034 63.100 0.204 0.000 0.771 215 P CB 0.697 32.380 31.700 -0.027 0.000 0.858 216 R N 1.284 121.873 120.500 0.147 0.000 2.738 216 R HA 0.219 4.534 4.340 -0.042 0.000 0.275 216 R C 0.749 177.087 176.300 0.062 0.000 1.121 216 R CA -0.492 55.665 56.100 0.096 0.000 1.207 216 R CB 0.215 30.567 30.300 0.087 0.000 1.141 216 R HN 0.506 nan 8.270 nan 0.000 0.571 217 D N 0.000 120.428 120.400 0.046 0.000 6.856 217 D HA 0.000 4.615 4.640 -0.042 0.000 0.175 217 D CA 0.000 54.019 54.000 0.031 0.000 0.868 217 D CB 0.000 40.815 40.800 0.026 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683