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 1jds_1_B DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAKXXX XXXXXELEKS VMDGAKAVLD TLTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.296 177.300 -0.007 0.000 1.155 3 P CA 0.000 63.114 63.100 0.023 0.000 0.800 3 P CB 0.000 31.714 31.700 0.023 0.000 0.726 4 V N -2.501 117.393 119.914 -0.033 0.000 3.605 4 V HA 0.213 4.332 4.120 -0.000 0.000 0.284 4 V C 0.733 176.649 176.094 -0.296 0.000 1.386 4 V CA 1.112 63.308 62.300 -0.174 0.000 1.053 4 V CB -0.477 31.191 31.823 -0.257 0.000 0.857 4 V HN 0.634 nan 8.190 nan 0.000 0.436 5 H N 0.180 119.258 119.070 0.013 0.000 2.481 5 H HA 0.499 5.055 4.556 -0.000 0.000 0.291 5 H C 0.507 175.868 175.328 0.055 0.000 1.009 5 H CA 0.312 56.391 56.048 0.052 0.000 1.282 5 H CB 0.542 30.319 29.762 0.025 0.000 1.457 5 H HN 0.239 nan 8.280 nan 0.000 0.525 6 I N 3.294 123.929 120.570 0.108 0.000 2.287 6 I HA 0.089 4.259 4.170 -0.000 0.000 0.290 6 I C -0.490 175.644 176.117 0.030 0.000 1.069 6 I CA -0.497 60.833 61.300 0.049 0.000 1.237 6 I CB 0.592 38.580 38.000 -0.020 0.000 1.418 6 I HN 0.210 nan 8.210 nan 0.000 0.481 7 L N 4.245 125.485 121.223 0.029 0.000 3.064 7 L HA 0.658 4.998 4.340 -0.000 0.000 0.233 7 L C 0.642 177.512 176.870 0.001 0.000 1.333 7 L CA -0.483 54.363 54.840 0.009 0.000 1.140 7 L CB -0.311 41.750 42.059 0.004 0.000 1.519 7 L HN 0.415 nan 8.230 nan 0.000 0.493 8 A N 0.092 122.911 122.820 -0.002 0.000 2.316 8 A HA 0.555 4.875 4.320 -0.000 0.000 0.284 8 A C 0.464 178.044 177.584 -0.007 0.000 1.115 8 A CA -0.569 51.462 52.037 -0.009 0.000 0.812 8 A CB 0.584 19.577 19.000 -0.013 0.000 1.064 8 A HN 0.289 nan 8.150 nan 0.000 0.489 9 K N 1.792 122.187 120.400 -0.008 0.000 2.401 9 K HA 0.067 4.387 4.320 -0.000 0.000 0.278 9 K C -0.080 176.517 176.600 -0.005 0.000 1.018 9 K CA 0.156 56.440 56.287 -0.005 0.000 0.981 9 K CB 0.557 33.054 32.500 -0.005 0.000 0.933 9 K HN 0.637 nan 8.250 nan 0.000 0.477 10 K N 0.358 120.756 120.400 -0.002 0.000 2.484 10 K HA 0.010 4.330 4.320 -0.000 0.000 0.280 10 K C 1.007 177.605 176.600 -0.003 0.000 1.013 10 K CA 0.878 57.164 56.287 -0.002 0.000 1.029 10 K CB 0.236 32.737 32.500 0.001 0.000 0.902 10 K HN 0.906 nan 8.250 nan 0.000 0.481 11 G N 2.561 111.358 108.800 -0.006 0.000 2.213 11 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.226 11 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.226 11 G C 0.621 175.517 174.900 -0.006 0.000 0.992 11 G CA -0.015 45.081 45.100 -0.006 0.000 0.632 11 G HN 0.699 nan 8.290 nan 0.000 0.511 12 E N -0.413 119.784 120.200 -0.006 0.000 2.479 12 E HA 0.338 4.688 4.350 -0.000 0.000 0.193 12 E C 0.168 176.764 176.600 -0.006 0.000 1.049 12 E CA 0.261 56.658 56.400 -0.005 0.000 0.870 12 E CB 0.842 30.538 29.700 -0.007 0.000 0.944 12 E HN 0.317 nan 8.360 nan 0.000 0.492 13 V N 1.516 121.423 119.914 -0.012 0.000 2.448 13 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 13 V C 0.130 176.205 176.094 -0.032 0.000 1.025 13 V CA -0.813 61.476 62.300 -0.018 0.000 0.859 13 V CB 1.422 33.232 31.823 -0.021 0.000 0.988 13 V HN 0.119 nan 8.190 nan 0.000 0.431 14 A N 3.323 126.121 122.820 -0.037 0.000 2.296 14 A HA 0.406 4.726 4.320 -0.000 0.000 0.264 14 A C 1.014 178.536 177.584 -0.103 0.000 1.097 14 A CA -0.117 51.888 52.037 -0.054 0.000 0.811 14 A CB 0.243 19.218 19.000 -0.042 0.000 1.072 14 A HN 0.924 nan 8.150 nan 0.000 0.495 15 E N -0.064 120.070 120.200 -0.110 0.000 2.152 15 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 15 E C 0.090 176.543 176.600 -0.245 0.000 0.983 15 E CA 0.689 56.990 56.400 -0.164 0.000 0.818 15 E CB 0.043 29.676 29.700 -0.112 0.000 0.758 15 E HN 0.526 nan 8.360 nan 0.000 0.467 16 R N 1.089 121.484 120.500 -0.176 0.000 2.229 16 R HA 0.352 4.692 4.340 -0.000 0.000 0.328 16 R C -1.005 175.198 176.300 -0.161 0.000 1.009 16 R CA -0.276 55.716 56.100 -0.180 0.000 0.864 16 R CB 1.692 31.930 30.300 -0.104 0.000 1.085 16 R HN -0.142 nan 8.270 nan 0.000 0.453 17 V N 4.832 124.630 119.914 -0.193 0.000 2.638 17 V HA 0.304 4.424 4.120 -0.000 0.000 0.306 17 V C -0.549 175.565 176.094 0.033 0.000 1.052 17 V CA -0.874 61.386 62.300 -0.067 0.000 0.885 17 V CB 2.164 33.968 31.823 -0.032 0.000 0.999 17 V HN 0.637 nan 8.190 nan 0.000 0.424 18 L N 6.444 127.696 121.223 0.049 0.000 2.257 18 L HA 0.747 5.087 4.340 -0.000 0.000 0.290 18 L C -0.373 176.582 176.870 0.143 0.000 1.044 18 L CA -0.511 54.376 54.840 0.080 0.000 0.810 18 L CB 1.357 43.425 42.059 0.015 0.000 1.193 18 L HN 0.680 nan 8.230 nan 0.000 0.425 19 V N 4.434 124.470 119.914 0.202 0.000 2.513 19 V HA 0.797 4.917 4.120 -0.000 0.000 0.299 19 V C -0.350 175.891 176.094 0.247 0.000 1.035 19 V CA -0.487 61.955 62.300 0.237 0.000 0.889 19 V CB 1.504 33.502 31.823 0.292 0.000 0.988 19 V HN 0.571 nan 8.190 nan 0.000 0.440 20 V N 1.661 121.627 119.914 0.088 0.000 2.962 20 V HA 0.897 5.017 4.120 -0.000 0.000 0.313 20 V C 0.971 176.725 176.094 -0.567 0.000 1.099 20 V CA 0.211 62.463 62.300 -0.080 0.000 0.971 20 V CB 1.441 33.268 31.823 0.006 0.000 1.028 20 V HN 1.019 nan 8.190 nan 0.000 0.430 21 G N 0.658 109.072 108.800 -0.643 0.000 2.430 21 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.216 21 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.216 21 G C 0.338 175.066 174.900 -0.287 0.000 1.146 21 G CA 0.849 45.528 45.100 -0.702 0.000 0.793 21 G HN 0.827 nan 8.290 nan 0.000 0.537 22 D N 0.071 120.365 120.400 -0.178 0.000 2.313 22 D HA 0.320 4.960 4.640 -0.000 0.000 0.239 22 D C -1.465 174.802 176.300 -0.055 0.000 1.142 22 D CA -2.485 51.455 54.000 -0.101 0.000 0.847 22 D CB 1.958 42.710 40.800 -0.081 0.000 1.082 22 D HN -0.072 nan 8.370 nan 0.000 0.480 23 P HA -0.044 nan 4.420 nan 0.000 0.218 23 P C 1.273 178.597 177.300 0.040 0.000 1.148 23 P CA 1.035 64.143 63.100 0.012 0.000 0.822 23 P CB 0.256 31.944 31.700 -0.020 0.000 0.784 24 G N -0.378 108.426 108.800 0.006 0.000 2.422 24 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 24 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 24 G C 1.739 176.642 174.900 0.006 0.000 1.140 24 G CA 0.356 45.461 45.100 0.008 0.000 0.775 24 G HN 0.231 nan 8.290 nan 0.000 0.545 25 R N 0.272 120.773 120.500 0.001 0.000 2.119 25 R HA 0.178 4.518 4.340 -0.000 0.000 0.222 25 R C 2.803 179.117 176.300 0.023 0.000 1.088 25 R CA 1.068 57.173 56.100 0.008 0.000 0.984 25 R CB -0.210 30.088 30.300 -0.002 0.000 0.884 25 R HN 0.275 nan 8.270 nan 0.000 0.447 26 A N 1.125 123.975 122.820 0.050 0.000 1.898 26 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 26 A C 2.147 179.713 177.584 -0.031 0.000 1.181 26 A CA 1.407 53.502 52.037 0.096 0.000 0.620 26 A CB -0.505 18.623 19.000 0.213 0.000 0.819 26 A HN 0.359 nan 8.150 nan 0.000 0.442 27 R N -0.857 119.635 120.500 -0.013 0.000 2.075 27 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 27 R C 2.025 178.179 176.300 -0.243 0.000 1.126 27 R CA 1.613 57.573 56.100 -0.233 0.000 0.963 27 R CB -0.393 29.916 30.300 0.015 0.000 0.858 27 R HN 0.416 nan 8.270 nan 0.000 0.435 28 L N 0.932 122.092 121.223 -0.105 0.000 2.056 28 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 28 L C 1.893 178.715 176.870 -0.079 0.000 1.078 28 L CA 1.649 56.445 54.840 -0.072 0.000 0.749 28 L CB -0.256 41.790 42.059 -0.022 0.000 0.901 28 L HN 0.242 nan 8.230 nan 0.000 0.433 29 L N -0.650 120.532 121.223 -0.068 0.000 2.376 29 L HA -0.086 4.254 4.340 -0.000 0.000 0.219 29 L C 2.540 179.346 176.870 -0.108 0.000 1.133 29 L CA 0.956 55.766 54.840 -0.050 0.000 0.816 29 L CB -0.744 41.318 42.059 0.004 0.000 0.933 29 L HN 0.481 nan 8.230 nan 0.000 0.449 30 S N -0.929 114.631 115.700 -0.234 0.000 2.442 30 S HA -0.179 4.291 4.470 -0.000 0.000 0.236 30 S C 2.002 176.504 174.600 -0.165 0.000 1.007 30 S CA 1.384 59.406 58.200 -0.297 0.000 0.965 30 S CB -0.871 61.841 63.200 -0.814 0.000 0.773 30 S HN 0.578 nan 8.310 nan 0.000 0.504 31 T N -0.005 114.470 114.554 -0.133 0.000 3.098 31 T HA 0.181 4.531 4.350 -0.000 0.000 0.266 31 T C 1.461 176.152 174.700 -0.015 0.000 1.145 31 T CA 0.597 62.658 62.100 -0.065 0.000 1.092 31 T CB -0.639 68.197 68.868 -0.053 0.000 0.908 31 T HN 0.452 nan 8.240 nan 0.000 0.526 32 L N -0.145 121.078 121.223 0.000 0.000 2.558 32 L HA 0.397 4.737 4.340 -0.000 0.000 0.225 32 L C 0.760 177.723 176.870 0.155 0.000 1.128 32 L CA -0.002 54.881 54.840 0.073 0.000 0.868 32 L CB -0.145 41.946 42.059 0.053 0.000 1.006 32 L HN 0.265 nan 8.230 nan 0.000 0.454 33 L N -0.401 120.875 121.223 0.089 0.000 2.399 33 L HA 0.277 4.617 4.340 -0.000 0.000 0.265 33 L C 0.056 176.969 176.870 0.071 0.000 1.089 33 L CA -0.528 54.385 54.840 0.123 0.000 0.802 33 L CB 0.885 42.989 42.059 0.075 0.000 1.180 33 L HN 0.053 nan 8.230 nan 0.000 0.454 34 Q N 1.226 121.064 119.800 0.063 0.000 2.256 34 Q HA 0.130 4.470 4.340 -0.000 0.000 0.254 34 Q C -0.101 175.917 176.000 0.031 0.000 0.916 34 Q CA -0.242 55.576 55.803 0.026 0.000 0.932 34 Q CB 0.780 29.520 28.738 0.003 0.000 1.207 34 Q HN 0.554 nan 8.270 nan 0.000 0.426 35 N N 1.988 120.702 118.700 0.023 0.000 2.686 35 N HA -0.147 4.593 4.740 -0.000 0.000 0.261 35 N C -2.447 173.091 175.510 0.046 0.000 1.001 35 N CA -0.711 52.356 53.050 0.029 0.000 0.764 35 N CB -0.112 38.388 38.487 0.022 0.000 0.898 35 N HN 0.312 nan 8.380 nan 0.000 0.544 36 P HA 0.150 nan 4.420 nan 0.000 0.271 36 P C -0.711 176.668 177.300 0.130 0.000 1.216 36 P CA 0.351 63.508 63.100 0.095 0.000 0.776 36 P CB 0.717 32.456 31.700 0.064 0.000 0.881 37 K N 2.307 122.800 120.400 0.155 0.000 2.397 37 K HA 0.371 4.691 4.320 -0.000 0.000 0.253 37 K C -0.838 175.831 176.600 0.115 0.000 0.932 37 K CA -1.079 55.281 56.287 0.122 0.000 0.795 37 K CB 2.059 34.596 32.500 0.061 0.000 1.159 37 K HN 0.324 nan 8.250 nan 0.000 0.424 38 L N 3.453 124.700 121.223 0.040 0.000 2.385 38 L HA 0.104 4.444 4.340 -0.000 0.000 0.281 38 L C 1.058 177.839 176.870 -0.148 0.000 1.106 38 L CA 0.688 55.393 54.840 -0.224 0.000 0.856 38 L CB 0.310 42.233 42.059 -0.226 0.000 1.186 38 L HN 0.807 nan 8.230 nan 0.000 0.453 39 T N 0.789 115.250 114.554 -0.155 0.000 3.037 39 T HA 0.240 4.590 4.350 -0.000 0.000 0.251 39 T C 0.608 175.260 174.700 -0.080 0.000 1.079 39 T CA 0.201 62.253 62.100 -0.081 0.000 1.067 39 T CB -0.295 68.548 68.868 -0.043 0.000 0.948 39 T HN 0.552 nan 8.240 nan 0.000 0.496 40 N N -0.151 118.476 118.700 -0.121 0.000 2.367 40 N HA 0.317 5.057 4.740 -0.000 0.000 0.278 40 N C -0.452 175.003 175.510 -0.091 0.000 1.117 40 N CA -0.636 52.372 53.050 -0.070 0.000 0.867 40 N CB 2.127 40.603 38.487 -0.019 0.000 1.649 40 N HN 0.113 nan 8.380 nan 0.000 0.479 41 E N 1.662 121.837 120.200 -0.042 0.000 2.633 41 E HA 0.131 4.481 4.350 -0.000 0.000 0.222 41 E C -0.603 175.997 176.600 0.001 0.000 0.899 41 E CA -0.172 56.204 56.400 -0.041 0.000 1.292 41 E CB 0.229 29.896 29.700 -0.054 0.000 1.257 41 E HN 0.597 nan 8.360 nan 0.000 0.626 42 N N 1.553 120.272 118.700 0.032 0.000 2.356 42 N HA -0.093 4.647 4.740 -0.000 0.000 0.252 42 N C -0.276 175.291 175.510 0.095 0.000 1.241 42 N CA 0.886 53.969 53.050 0.056 0.000 0.861 42 N CB 0.265 38.795 38.487 0.071 0.000 1.075 42 N HN 0.157 nan 8.380 nan 0.000 0.461 43 R N 1.980 122.502 120.500 0.038 0.000 3.847 43 R HA -0.243 4.097 4.340 -0.000 0.000 0.304 43 R C 0.985 177.121 176.300 -0.274 0.000 1.203 43 R CA 0.775 56.855 56.100 -0.035 0.000 0.835 43 R CB -2.059 28.328 30.300 0.145 0.000 1.253 43 R HN 1.015 nan 8.270 nan 0.000 0.516 44 G N -0.855 107.836 108.800 -0.182 0.000 2.184 44 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.264 44 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.264 44 G C 0.218 174.973 174.900 -0.241 0.000 0.975 44 G CA 0.354 45.313 45.100 -0.235 0.000 0.642 44 G HN 0.378 nan 8.290 nan 0.000 0.536 45 F N 2.125 122.067 119.950 -0.012 0.000 2.678 45 F HA 0.411 4.938 4.527 -0.000 0.000 0.358 45 F C 1.437 177.215 175.800 -0.037 0.000 1.256 45 F CA -0.587 57.403 58.000 -0.016 0.000 1.278 45 F CB 0.015 39.015 39.000 0.000 0.000 1.681 45 F HN 0.016 nan 8.300 nan 0.000 0.661 46 L N 2.423 123.695 121.223 0.081 0.000 2.559 46 L HA 0.083 4.423 4.340 -0.000 0.000 0.274 46 L C -0.070 176.784 176.870 -0.026 0.000 1.205 46 L CA -0.099 54.724 54.840 -0.029 0.000 0.907 46 L CB 0.033 42.103 42.059 0.018 0.000 1.153 46 L HN 0.094 nan 8.230 nan 0.000 0.490 47 V N 4.233 124.040 119.914 -0.179 0.000 2.531 47 V HA 0.411 4.531 4.120 -0.000 0.000 0.301 47 V C -0.807 175.132 176.094 -0.260 0.000 1.034 47 V CA -0.634 61.610 62.300 -0.093 0.000 0.865 47 V CB 1.703 33.506 31.823 -0.033 0.000 0.995 47 V HN 0.391 nan 8.190 nan 0.000 0.424 48 Y N 1.571 121.888 120.300 0.029 0.000 2.429 48 Y HA 0.718 5.268 4.550 -0.000 0.000 0.342 48 Y C 0.522 176.431 175.900 0.016 0.000 1.004 48 Y CA -0.652 57.461 58.100 0.022 0.000 1.075 48 Y CB 2.534 41.007 38.460 0.021 0.000 1.214 48 Y HN 0.526 nan 8.280 nan 0.000 0.455 49 T N 1.793 116.442 114.554 0.158 0.000 2.848 49 T HA 0.763 5.113 4.350 -0.000 0.000 0.285 49 T C -0.087 174.667 174.700 0.090 0.000 0.995 49 T CA -0.709 61.447 62.100 0.093 0.000 0.970 49 T CB 1.600 70.496 68.868 0.047 0.000 0.976 49 T HN 0.974 nan 8.240 nan 0.000 0.441 50 G N 1.985 110.829 108.800 0.073 0.000 2.753 50 G HA2 0.638 4.598 3.960 -0.000 0.000 0.303 50 G HA3 0.638 4.598 3.960 -0.000 0.000 0.303 50 G C -1.786 173.151 174.900 0.062 0.000 1.242 50 G CA -0.699 44.441 45.100 0.066 0.000 0.810 50 G HN 0.476 nan 8.290 nan 0.000 0.515 51 K N -0.674 119.767 120.400 0.068 0.000 2.267 51 K HA 0.621 4.941 4.320 -0.000 0.000 0.246 51 K C -2.050 174.633 176.600 0.139 0.000 0.954 51 K CA -0.687 55.645 56.287 0.074 0.000 0.824 51 K CB 2.620 35.139 32.500 0.033 0.000 1.167 51 K HN 0.572 nan 8.250 nan 0.000 0.431 52 Y N 1.344 121.630 120.300 -0.022 0.000 2.348 52 Y HA 0.097 4.647 4.550 -0.000 0.000 0.321 52 Y C -0.637 175.244 175.900 -0.032 0.000 1.163 52 Y CA -0.560 57.522 58.100 -0.030 0.000 1.070 52 Y CB 1.013 39.451 38.460 -0.036 0.000 1.250 52 Y HN 0.728 nan 8.280 nan 0.000 0.425 53 N N 4.238 122.759 118.700 -0.299 0.000 2.714 53 N HA -0.200 4.540 4.740 -0.000 0.000 0.252 53 N C 0.867 176.349 175.510 -0.047 0.000 1.014 53 N CA 1.947 54.895 53.050 -0.169 0.000 0.735 53 N CB -1.015 37.419 38.487 -0.087 0.000 0.924 53 N HN 1.508 nan 8.380 nan 0.000 0.540 54 G N -1.335 107.438 108.800 -0.045 0.000 2.153 54 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.252 54 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.252 54 G C -0.109 174.792 174.900 0.003 0.000 0.994 54 G CA 0.914 46.002 45.100 -0.020 0.000 0.698 54 G HN 0.598 nan 8.290 nan 0.000 0.521 55 E N -0.361 119.855 120.200 0.026 0.000 2.317 55 E HA 0.654 5.004 4.350 -0.000 0.000 0.270 55 E C -0.017 176.606 176.600 0.039 0.000 0.885 55 E CA -0.330 56.088 56.400 0.029 0.000 0.760 55 E CB 1.222 30.943 29.700 0.035 0.000 1.227 55 E HN 0.072 nan 8.360 nan 0.000 0.434 56 T N 1.697 116.263 114.554 0.020 0.000 2.869 56 T HA 0.519 4.869 4.350 -0.000 0.000 0.295 56 T C -0.593 174.114 174.700 0.011 0.000 0.987 56 T CA -0.330 61.781 62.100 0.019 0.000 1.109 56 T CB 0.469 69.340 68.868 0.006 0.000 0.932 56 T HN 0.196 nan 8.240 nan 0.000 0.518 57 V N 2.223 122.148 119.914 0.020 0.000 3.049 57 V HA 0.590 4.710 4.120 -0.000 0.000 0.309 57 V C -0.395 175.706 176.094 0.012 0.000 1.148 57 V CA -0.924 61.375 62.300 -0.002 0.000 0.990 57 V CB 2.741 34.556 31.823 -0.014 0.000 1.039 57 V HN 0.890 nan 8.190 nan 0.000 0.430 58 S N 2.749 118.450 115.700 0.002 0.000 2.536 58 S HA 0.758 5.228 4.470 -0.000 0.000 0.298 58 S C -0.784 173.847 174.600 0.052 0.000 1.083 58 S CA -0.489 57.733 58.200 0.036 0.000 0.995 58 S CB 1.592 64.805 63.200 0.022 0.000 1.058 58 S HN 0.524 nan 8.310 nan 0.000 0.488 59 I N 2.305 122.938 120.570 0.105 0.000 2.382 59 I HA 0.613 4.783 4.170 -0.000 0.000 0.286 59 I C -0.131 176.082 176.117 0.160 0.000 1.002 59 I CA -0.514 60.859 61.300 0.123 0.000 1.135 59 I CB 1.433 39.507 38.000 0.123 0.000 1.288 59 I HN 0.658 nan 8.210 nan 0.000 0.448 60 A N 4.200 127.101 122.820 0.134 0.000 2.374 60 A HA 0.802 5.122 4.320 -0.000 0.000 0.317 60 A C -0.338 177.318 177.584 0.121 0.000 1.094 60 A CA -0.523 51.588 52.037 0.124 0.000 0.765 60 A CB 1.427 20.485 19.000 0.096 0.000 1.268 60 A HN 0.570 nan 8.150 nan 0.000 0.438 61 T N 1.446 116.082 114.554 0.137 0.000 2.806 61 T HA 0.420 4.770 4.350 -0.000 0.000 0.290 61 T C 0.532 175.370 174.700 0.229 0.000 0.966 61 T CA 0.264 62.440 62.100 0.126 0.000 1.060 61 T CB 0.379 69.350 68.868 0.173 0.000 0.927 61 T HN 0.828 nan 8.240 nan 0.000 0.485 62 H N 0.457 119.631 119.070 0.174 0.000 2.893 62 H HA 0.557 5.113 4.556 -0.000 0.000 0.270 62 H C 1.052 176.528 175.328 0.246 0.000 1.095 62 H CA -0.218 55.896 56.048 0.110 0.000 1.186 62 H CB -0.214 29.527 29.762 -0.035 0.000 1.562 62 H HN 0.924 nan 8.280 nan 0.000 0.536 63 G N 0.794 109.747 108.800 0.256 0.000 2.598 63 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 63 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 63 G C -0.516 174.492 174.900 0.181 0.000 1.302 63 G CA -0.054 45.162 45.100 0.194 0.000 0.903 63 G HN 0.410 nan 8.290 nan 0.000 0.575 64 I N 1.558 122.197 120.570 0.116 0.000 2.509 64 I HA 0.635 4.805 4.170 -0.000 0.000 0.293 64 I C 0.731 176.881 176.117 0.056 0.000 1.020 64 I CA 0.178 61.524 61.300 0.076 0.000 1.088 64 I CB 1.416 39.411 38.000 -0.007 0.000 1.267 64 I HN 2.180 nan 8.210 nan 0.000 0.430 65 G N 3.345 112.161 108.800 0.027 0.000 2.675 65 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 65 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 65 G C 0.502 175.370 174.900 -0.053 0.000 1.215 65 G CA -0.419 44.674 45.100 -0.011 0.000 0.777 65 G HN 0.993 nan 8.290 nan 0.000 0.638 66 G N 0.647 109.400 108.800 -0.078 0.000 2.446 66 G HA2 0.013 3.973 3.960 -0.000 0.000 0.217 66 G HA3 0.013 3.973 3.960 -0.000 0.000 0.217 66 G C 0.148 174.974 174.900 -0.124 0.000 1.168 66 G CA 2.086 47.105 45.100 -0.134 0.000 0.771 66 G HN 0.696 nan 8.290 nan 0.000 0.551 67 P HA -0.088 nan 4.420 nan 0.000 0.216 67 P C 2.284 179.542 177.300 -0.070 0.000 1.150 67 P CA 1.767 64.831 63.100 -0.061 0.000 0.837 67 P CB -0.040 31.642 31.700 -0.030 0.000 0.786 68 S N -1.211 114.464 115.700 -0.041 0.000 2.357 68 S HA -0.104 4.366 4.470 -0.000 0.000 0.221 68 S C 1.862 176.405 174.600 -0.095 0.000 1.031 68 S CA 0.723 58.913 58.200 -0.015 0.000 0.982 68 S CB -0.953 62.315 63.200 0.114 0.000 0.853 68 S HN -0.015 nan 8.310 nan 0.000 0.458 69 I N 1.148 121.648 120.570 -0.117 0.000 2.361 69 I HA -0.115 4.055 4.170 -0.000 0.000 0.251 69 I C 2.358 178.329 176.117 -0.244 0.000 1.133 69 I CA 1.175 62.336 61.300 -0.231 0.000 1.413 69 I CB -0.450 37.294 38.000 -0.426 0.000 1.073 69 I HN 0.406 nan 8.210 nan 0.000 0.424 70 A N 1.058 123.766 122.820 -0.187 0.000 1.877 70 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 70 A C 2.218 179.739 177.584 -0.105 0.000 1.186 70 A CA 1.746 53.707 52.037 -0.126 0.000 0.620 70 A CB -0.869 18.106 19.000 -0.042 0.000 0.822 70 A HN 0.502 nan 8.150 nan 0.000 0.443 71 I N -0.478 120.002 120.570 -0.150 0.000 2.226 71 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 71 I C 2.361 178.327 176.117 -0.252 0.000 1.100 71 I CA 1.207 62.389 61.300 -0.196 0.000 1.374 71 I CB -0.229 37.562 38.000 -0.348 0.000 1.057 71 I HN 0.169 nan 8.210 nan 0.000 0.413 72 V N 0.937 120.640 119.914 -0.352 0.000 2.343 72 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 72 V C 2.344 178.250 176.094 -0.314 0.000 1.051 72 V CA 1.647 63.714 62.300 -0.389 0.000 1.036 72 V CB -0.495 31.070 31.823 -0.431 0.000 0.654 72 V HN 0.351 nan 8.190 nan 0.000 0.451 73 L N -0.491 120.502 121.223 -0.382 0.000 2.017 73 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 73 L C 2.753 179.351 176.870 -0.453 0.000 1.073 73 L CA 1.537 55.988 54.840 -0.648 0.000 0.745 73 L CB -0.733 40.881 42.059 -0.741 0.000 0.894 73 L HN 0.330 nan 8.230 nan 0.000 0.432 74 E N 0.328 120.456 120.200 -0.120 0.000 2.058 74 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 74 E C 2.061 178.675 176.600 0.022 0.000 0.997 74 E CA 1.490 57.946 56.400 0.094 0.000 0.801 74 E CB -0.145 29.643 29.700 0.147 0.000 0.746 74 E HN 0.603 nan 8.360 nan 0.000 0.450 75 E N 0.518 120.694 120.200 -0.039 0.000 2.107 75 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 75 E C 2.387 178.968 176.600 -0.032 0.000 0.982 75 E CA 0.425 56.813 56.400 -0.020 0.000 0.809 75 E CB -0.066 29.618 29.700 -0.026 0.000 0.756 75 E HN 0.200 nan 8.360 nan 0.000 0.459 76 L N 0.704 121.885 121.223 -0.070 0.000 2.046 76 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 76 L C 2.611 179.468 176.870 -0.021 0.000 1.077 76 L CA 0.953 55.778 54.840 -0.025 0.000 0.747 76 L CB -0.470 41.615 42.059 0.044 0.000 0.896 76 L HN 0.140 nan 8.230 nan 0.000 0.432 77 A N -0.110 122.674 122.820 -0.060 0.000 1.933 77 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 77 A C 2.253 179.866 177.584 0.047 0.000 1.175 77 A CA 1.591 53.598 52.037 -0.050 0.000 0.628 77 A CB -0.481 18.476 19.000 -0.072 0.000 0.814 77 A HN 0.372 nan 8.150 nan 0.000 0.444 78 M N -0.670 118.966 119.600 0.059 0.000 2.446 78 M HA -0.006 4.474 4.480 -0.000 0.000 0.263 78 M C 1.118 177.438 176.300 0.033 0.000 1.066 78 M CA 0.955 56.293 55.300 0.063 0.000 1.087 78 M CB -0.264 32.371 32.600 0.058 0.000 1.406 78 M HN 0.305 nan 8.290 nan 0.000 0.459 79 L N -1.028 120.202 121.223 0.012 0.000 2.607 79 L HA 0.267 4.607 4.340 -0.000 0.000 0.228 79 L C 1.286 178.148 176.870 -0.013 0.000 1.123 79 L CA 0.177 55.017 54.840 -0.001 0.000 0.890 79 L CB 0.051 42.105 42.059 -0.008 0.000 1.103 79 L HN 0.561 nan 8.230 nan 0.000 0.468 80 G N -0.221 108.570 108.800 -0.015 0.000 2.211 80 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.201 80 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.201 80 G C 0.364 175.209 174.900 -0.091 0.000 0.997 80 G CA -0.181 44.899 45.100 -0.033 0.000 0.652 80 G HN 0.382 nan 8.290 nan 0.000 0.500 81 A N 0.522 123.256 122.820 -0.143 0.000 2.388 81 A HA 0.649 4.969 4.320 -0.000 0.000 0.257 81 A C 0.834 178.138 177.584 -0.467 0.000 1.095 81 A CA 0.983 52.820 52.037 -0.333 0.000 0.791 81 A CB 0.220 19.014 19.000 -0.343 0.000 1.029 81 A HN 1.295 nan 8.150 nan 0.000 0.489 82 N N -0.376 117.970 118.700 -0.590 0.000 1.986 82 N HA 0.162 4.902 4.740 -0.000 0.000 0.227 82 N C -1.116 174.153 175.510 -0.400 0.000 1.387 82 N CA 0.052 52.871 53.050 -0.386 0.000 0.810 82 N CB 0.561 39.026 38.487 -0.037 0.000 1.140 82 N HN 0.246 nan 8.380 nan 0.000 0.504 83 V N 1.562 121.068 119.914 -0.681 0.000 2.443 83 V HA 0.548 4.668 4.120 -0.000 0.000 0.293 83 V C -1.491 174.244 176.094 -0.598 0.000 1.021 83 V CA -0.555 61.503 62.300 -0.404 0.000 0.848 83 V CB 0.777 32.474 31.823 -0.208 0.000 0.998 83 V HN 0.073 nan 8.190 nan 0.000 0.424 84 F N 4.957 124.904 119.950 -0.005 0.000 2.507 84 F HA 0.683 5.210 4.527 -0.000 0.000 0.325 84 F C -0.027 175.801 175.800 0.046 0.000 1.116 84 F CA -0.696 57.300 58.000 -0.007 0.000 0.930 84 F CB 1.928 40.907 39.000 -0.035 0.000 1.146 84 F HN 0.220 nan 8.300 nan 0.000 0.447 85 I N 3.395 124.098 120.570 0.221 0.000 2.439 85 I HA 0.346 4.516 4.170 -0.000 0.000 0.283 85 I C -0.313 175.925 176.117 0.201 0.000 1.023 85 I CA -0.688 60.719 61.300 0.179 0.000 1.100 85 I CB 1.813 39.871 38.000 0.096 0.000 1.238 85 I HN 0.593 nan 8.210 nan 0.000 0.445 86 R N 5.347 125.974 120.500 0.213 0.000 2.438 86 R HA 0.224 4.564 4.340 -0.000 0.000 0.287 86 R C -1.645 174.833 176.300 0.297 0.000 1.077 86 R CA -0.111 56.124 56.100 0.225 0.000 1.034 86 R CB 0.797 31.175 30.300 0.131 0.000 0.993 86 R HN 0.509 nan 8.270 nan 0.000 0.459 87 Y N 4.026 124.407 120.300 0.136 0.000 2.426 87 Y HA 0.495 5.045 4.550 -0.000 0.000 0.325 87 Y C -0.527 175.443 175.900 0.117 0.000 0.989 87 Y CA -0.596 57.579 58.100 0.126 0.000 1.284 87 Y CB 1.195 39.722 38.460 0.112 0.000 1.104 87 Y HN 0.797 nan 8.280 nan 0.000 0.481 88 G N 1.960 110.746 108.800 -0.024 0.000 3.262 88 G HA2 0.602 4.562 3.960 -0.000 0.000 0.229 88 G HA3 0.602 4.562 3.960 -0.000 0.000 0.229 88 G C -0.925 173.888 174.900 -0.145 0.000 1.280 88 G CA -0.586 44.461 45.100 -0.088 0.000 0.951 88 G HN 0.548 nan 8.290 nan 0.000 0.589 89 T N -3.134 111.372 114.554 -0.079 0.000 2.932 89 T HA 0.732 5.082 4.350 -0.000 0.000 0.289 89 T C -0.508 174.181 174.700 -0.018 0.000 1.039 89 T CA -0.596 61.466 62.100 -0.063 0.000 1.024 89 T CB 2.053 70.883 68.868 -0.064 0.000 1.090 89 T HN 0.835 nan 8.240 nan 0.000 0.496 90 T N -0.594 113.955 114.554 -0.008 0.000 2.802 90 T HA 0.673 5.023 4.350 -0.000 0.000 0.311 90 T C -0.857 173.844 174.700 0.002 0.000 1.405 90 T CA -0.395 61.708 62.100 0.006 0.000 1.016 90 T CB 1.390 70.265 68.868 0.011 0.000 1.352 90 T HN 1.195 nan 8.240 nan 0.000 0.498 91 G N 1.275 110.078 108.800 0.005 0.000 2.422 91 G HA2 0.660 4.620 3.960 -0.000 0.000 0.317 91 G HA3 0.660 4.620 3.960 -0.000 0.000 0.317 91 G C -0.044 174.852 174.900 -0.007 0.000 1.210 91 G CA -0.163 44.934 45.100 -0.005 0.000 0.930 91 G HN 0.969 nan 8.290 nan 0.000 0.468 92 A N 2.121 124.916 122.820 -0.041 0.000 2.445 92 A HA 0.495 4.815 4.320 -0.000 0.000 0.242 92 A C 0.967 178.517 177.584 -0.056 0.000 1.075 92 A CA -0.298 51.691 52.037 -0.080 0.000 0.777 92 A CB 0.445 19.347 19.000 -0.163 0.000 1.013 92 A HN 0.738 nan 8.150 nan 0.000 0.493 93 L N 1.762 122.947 121.223 -0.063 0.000 2.693 93 L HA 0.171 4.511 4.340 -0.000 0.000 0.235 93 L C -0.138 176.680 176.870 -0.087 0.000 1.127 93 L CA 0.061 54.889 54.840 -0.020 0.000 0.914 93 L CB 0.091 42.169 42.059 0.032 0.000 1.193 93 L HN 0.628 nan 8.230 nan 0.000 0.502 94 V N -4.423 115.359 119.914 -0.220 0.000 2.735 94 V HA 0.443 4.563 4.120 -0.000 0.000 0.310 94 V C -1.894 173.961 176.094 -0.398 0.000 1.061 94 V CA -1.628 60.475 62.300 -0.329 0.000 0.913 94 V CB 1.602 33.087 31.823 -0.564 0.000 1.005 94 V HN -0.176 nan 8.190 nan 0.000 0.428 95 P HA -0.164 nan 4.420 nan 0.000 0.220 95 P C 1.206 178.434 177.300 -0.119 0.000 1.148 95 P CA 1.647 64.668 63.100 -0.131 0.000 0.803 95 P CB -0.098 31.590 31.700 -0.021 0.000 0.782 96 Y N -1.063 119.194 120.300 -0.072 0.000 2.583 96 Y HA 0.310 4.860 4.550 -0.000 0.000 0.293 96 Y C 1.010 176.825 175.900 -0.142 0.000 1.157 96 Y CA -0.942 57.115 58.100 -0.070 0.000 1.315 96 Y CB -1.269 37.168 38.460 -0.038 0.000 1.021 96 Y HN -0.208 nan 8.280 nan 0.000 0.536 97 I N 2.792 123.099 120.570 -0.438 0.000 2.331 97 I HA 0.153 4.323 4.170 -0.000 0.000 0.292 97 I C -0.462 175.562 176.117 -0.153 0.000 0.998 97 I CA -0.492 60.558 61.300 -0.416 0.000 1.267 97 I CB 0.716 38.322 38.000 -0.656 0.000 1.386 97 I HN 0.179 nan 8.210 nan 0.000 0.476 98 N N 6.517 125.206 118.700 -0.019 0.000 2.472 98 N HA 0.463 5.203 4.740 -0.000 0.000 0.289 98 N C -0.487 175.015 175.510 -0.012 0.000 1.156 98 N CA -0.687 52.364 53.050 0.002 0.000 0.940 98 N CB 1.781 40.297 38.487 0.048 0.000 1.200 98 N HN 0.386 nan 8.380 nan 0.000 0.511 99 L N 0.580 121.790 121.223 -0.022 0.000 2.525 99 L HA 0.096 4.436 4.340 -0.000 0.000 0.278 99 L C 1.642 178.483 176.870 -0.048 0.000 1.218 99 L CA 0.455 55.273 54.840 -0.035 0.000 0.878 99 L CB -0.100 41.945 42.059 -0.024 0.000 1.127 99 L HN 0.921 nan 8.230 nan 0.000 0.492 100 G N 1.437 110.182 108.800 -0.093 0.000 2.241 100 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.244 100 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.244 100 G C 0.253 174.955 174.900 -0.331 0.000 0.998 100 G CA -0.097 44.912 45.100 -0.152 0.000 0.621 100 G HN 0.638 nan 8.290 nan 0.000 0.519 101 E N -0.615 119.454 120.200 -0.218 0.000 2.351 101 E HA 0.596 4.946 4.350 -0.000 0.000 0.255 101 E C -0.442 175.969 176.600 -0.314 0.000 1.188 101 E CA -0.504 55.775 56.400 -0.201 0.000 0.940 101 E CB 0.565 30.362 29.700 0.162 0.000 1.094 101 E HN 0.395 nan 8.360 nan 0.000 0.474 102 Y N -0.511 119.964 120.300 0.291 0.000 2.549 102 Y HA 0.527 5.077 4.550 -0.000 0.000 0.339 102 Y C -0.003 176.044 175.900 0.246 0.000 1.053 102 Y CA -0.894 57.350 58.100 0.240 0.000 1.105 102 Y CB 1.199 39.789 38.460 0.216 0.000 1.258 102 Y HN 0.215 nan 8.280 nan 0.000 0.478 103 I N 3.099 123.853 120.570 0.308 0.000 2.468 103 I HA 0.341 4.511 4.170 -0.000 0.000 0.285 103 I C -1.067 175.121 176.117 0.118 0.000 1.039 103 I CA -0.486 60.957 61.300 0.237 0.000 1.074 103 I CB 1.504 39.611 38.000 0.179 0.000 1.228 103 I HN 0.446 nan 8.210 nan 0.000 0.436 104 I N 6.865 127.476 120.570 0.069 0.000 2.312 104 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 104 I C -0.013 176.144 176.117 0.066 0.000 1.031 104 I CA -0.711 60.568 61.300 -0.035 0.000 1.293 104 I CB 1.306 39.194 38.000 -0.186 0.000 1.403 104 I HN 0.199 nan 8.210 nan 0.000 0.484 105 V N 5.770 125.752 119.914 0.112 0.000 2.508 105 V HA 0.047 4.167 4.120 -0.000 0.000 0.281 105 V C 1.297 177.468 176.094 0.127 0.000 1.041 105 V CA 0.053 62.463 62.300 0.185 0.000 1.016 105 V CB 0.974 32.993 31.823 0.327 0.000 0.984 105 V HN 0.910 nan 8.190 nan 0.000 0.478 106 T N 0.256 114.880 114.554 0.115 0.000 3.023 106 T HA 0.520 4.870 4.350 -0.000 0.000 0.253 106 T C 0.614 175.339 174.700 0.042 0.000 1.038 106 T CA 0.361 62.486 62.100 0.041 0.000 0.962 106 T CB 0.481 69.389 68.868 0.068 0.000 1.018 106 T HN 1.190 nan 8.240 nan 0.000 0.521 107 G N -0.082 108.826 108.800 0.180 0.000 2.355 107 G HA2 0.576 4.536 3.960 -0.000 0.000 0.296 107 G HA3 0.576 4.536 3.960 -0.000 0.000 0.296 107 G C -2.055 173.071 174.900 0.377 0.000 1.507 107 G CA -0.408 44.843 45.100 0.252 0.000 0.823 107 G HN 0.625 nan 8.290 nan 0.000 0.569 108 A N 0.209 123.266 122.820 0.394 0.000 2.359 108 A HA 0.869 5.189 4.320 -0.000 0.000 0.303 108 A C 0.031 177.797 177.584 0.303 0.000 1.066 108 A CA -0.333 51.875 52.037 0.285 0.000 0.730 108 A CB 1.622 20.720 19.000 0.164 0.000 1.211 108 A HN 1.286 nan 8.150 nan 0.000 0.439 109 S N 0.925 116.786 115.700 0.268 0.000 2.616 109 S HA 0.780 5.250 4.470 -0.000 0.000 0.277 109 S C -0.761 174.055 174.600 0.360 0.000 1.234 109 S CA -0.111 58.257 58.200 0.280 0.000 1.028 109 S CB 0.584 63.973 63.200 0.315 0.000 0.988 109 S HN 1.006 nan 8.310 nan 0.000 0.522 110 Y N -0.835 119.542 120.300 0.128 0.000 2.677 110 Y HA 0.536 5.086 4.550 -0.000 0.000 0.334 110 Y C -1.140 174.829 175.900 0.115 0.000 1.196 110 Y CA -1.381 56.768 58.100 0.082 0.000 1.059 110 Y CB 0.488 38.818 38.460 -0.218 0.000 1.315 110 Y HN 0.391 nan 8.280 nan 0.000 0.455 111 N N 2.005 120.856 118.700 0.253 0.000 2.498 111 N HA 0.138 4.878 4.740 -0.000 0.000 0.287 111 N C -0.794 174.791 175.510 0.124 0.000 1.097 111 N CA -0.535 52.606 53.050 0.153 0.000 0.973 111 N CB 1.058 39.708 38.487 0.271 0.000 1.153 111 N HN 0.614 nan 8.380 nan 0.000 0.472 112 Q N 0.713 120.533 119.800 0.033 0.000 2.269 112 Q HA 0.163 4.503 4.340 -0.000 0.000 0.300 112 Q C 0.375 176.513 176.000 0.231 0.000 1.070 112 Q CA 0.543 56.415 55.803 0.115 0.000 0.957 112 Q CB 0.307 29.077 28.738 0.055 0.000 1.131 112 Q HN 0.717 nan 8.270 nan 0.000 0.377 113 G N 0.378 109.412 108.800 0.391 0.000 2.695 113 G HA2 0.465 4.425 3.960 -0.000 0.000 0.290 113 G HA3 0.465 4.425 3.960 -0.000 0.000 0.290 113 G C 0.671 175.800 174.900 0.381 0.000 1.410 113 G CA -0.256 45.069 45.100 0.375 0.000 0.844 113 G HN 0.499 nan 8.290 nan 0.000 0.478 114 G N -0.158 108.797 108.800 0.259 0.000 2.513 114 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 114 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 114 G C 1.755 176.777 174.900 0.202 0.000 1.160 114 G CA 1.347 46.590 45.100 0.238 0.000 0.767 114 G HN 0.721 nan 8.290 nan 0.000 0.571 115 L N -0.926 120.357 121.223 0.099 0.000 2.042 115 L HA -0.026 4.314 4.340 -0.000 0.000 0.210 115 L C 2.700 179.547 176.870 -0.039 0.000 1.076 115 L CA 1.630 56.437 54.840 -0.055 0.000 0.749 115 L CB -0.237 41.676 42.059 -0.242 0.000 0.893 115 L HN 0.244 nan 8.230 nan 0.000 0.432 116 F N -1.588 118.470 119.950 0.179 0.000 2.186 116 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 116 F C 2.324 178.265 175.800 0.233 0.000 1.090 116 F CA 1.428 59.538 58.000 0.183 0.000 1.307 116 F CB -0.793 38.316 39.000 0.181 0.000 1.019 116 F HN 0.136 nan 8.300 nan 0.000 0.489 117 Y N 1.287 121.747 120.300 0.267 0.000 2.200 117 Y HA -0.208 4.342 4.550 -0.000 0.000 0.290 117 Y C 2.307 178.263 175.900 0.094 0.000 1.137 117 Y CA 1.516 59.717 58.100 0.168 0.000 1.163 117 Y CB -0.767 37.772 38.460 0.132 0.000 0.988 117 Y HN 0.101 nan 8.280 nan 0.000 0.518 118 Q N -1.575 118.204 119.800 -0.036 0.000 2.124 118 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 118 Q C 1.839 177.693 176.000 -0.243 0.000 0.977 118 Q CA 1.869 57.529 55.803 -0.239 0.000 0.850 118 Q CB -0.273 28.332 28.738 -0.222 0.000 0.901 118 Q HN 0.555 nan 8.270 nan 0.000 0.429 119 Y N -0.269 119.970 120.300 -0.101 0.000 2.314 119 Y HA -0.019 4.531 4.550 -0.000 0.000 0.294 119 Y C 1.811 177.674 175.900 -0.062 0.000 1.119 119 Y CA 0.747 58.791 58.100 -0.093 0.000 1.179 119 Y CB 0.272 38.666 38.460 -0.111 0.000 1.025 119 Y HN 0.010 nan 8.280 nan 0.000 0.541 120 L N -1.132 120.184 121.223 0.155 0.000 2.375 120 L HA 0.067 4.407 4.340 -0.000 0.000 0.215 120 L C 0.781 177.678 176.870 0.045 0.000 1.108 120 L CA 0.523 55.434 54.840 0.117 0.000 0.830 120 L CB -0.112 42.060 42.059 0.188 0.000 0.959 120 L HN 0.099 nan 8.230 nan 0.000 0.457 121 R N -0.026 120.436 120.500 -0.064 0.000 3.892 121 R HA -0.171 4.169 4.340 -0.000 0.000 0.441 121 R C -0.493 175.796 176.300 -0.019 0.000 1.052 121 R CA 1.081 57.073 56.100 -0.179 0.000 1.190 121 R CB -1.949 28.293 30.300 -0.098 0.000 1.808 121 R HN 0.659 nan 8.270 nan 0.000 0.538 122 D N -2.241 118.273 120.400 0.190 0.000 2.792 122 D HA 0.070 4.710 4.640 -0.000 0.000 0.335 122 D C -0.750 175.758 176.300 0.347 0.000 1.353 122 D CA -0.898 53.308 54.000 0.343 0.000 0.839 122 D CB -0.229 40.684 40.800 0.189 0.000 1.396 122 D HN -0.129 nan 8.370 nan 0.000 0.479 123 N N -0.744 118.095 118.700 0.232 0.000 2.322 123 N HA 0.469 5.209 4.740 -0.000 0.000 0.216 123 N C -0.254 175.332 175.510 0.128 0.000 1.144 123 N CA 0.114 53.267 53.050 0.172 0.000 0.830 123 N CB 0.317 38.854 38.487 0.083 0.000 1.034 123 N HN 0.583 nan 8.380 nan 0.000 0.484 124 A N -0.157 122.744 122.820 0.135 0.000 2.498 124 A HA 0.078 4.398 4.320 -0.000 0.000 0.239 124 A C 0.292 177.945 177.584 0.115 0.000 1.068 124 A CA -0.125 51.973 52.037 0.102 0.000 0.766 124 A CB 0.155 19.213 19.000 0.097 0.000 1.003 124 A HN 0.437 nan 8.150 nan 0.000 0.497 125 C N 4.032 123.373 119.300 0.069 0.000 2.262 125 C HA 0.346 4.806 4.460 -0.000 0.000 0.413 125 C C 0.667 175.722 174.990 0.110 0.000 1.019 125 C CA -0.638 58.416 59.018 0.060 0.000 1.320 125 C CB -2.049 25.672 27.740 -0.032 0.000 1.657 125 C HN 0.573 nan 8.230 nan 0.000 0.510 126 V N 3.582 123.601 119.914 0.175 0.000 2.637 126 V HA 0.226 4.345 4.120 -0.000 0.000 0.296 126 V C 1.036 177.231 176.094 0.168 0.000 1.046 126 V CA -0.090 62.299 62.300 0.149 0.000 1.066 126 V CB 0.717 32.630 31.823 0.149 0.000 0.968 126 V HN 0.876 nan 8.190 nan 0.000 0.483 127 A N 4.251 127.143 122.820 0.119 0.000 2.526 127 A HA 0.207 4.527 4.320 -0.000 0.000 0.267 127 A C 0.793 178.466 177.584 0.149 0.000 1.095 127 A CA 0.414 52.524 52.037 0.121 0.000 0.775 127 A CB -0.062 18.983 19.000 0.075 0.000 1.036 127 A HN 0.837 nan 8.150 nan 0.000 0.510 128 S N 3.007 118.836 115.700 0.215 0.000 2.835 128 S HA 0.479 4.949 4.470 -0.000 0.000 0.286 128 S C 0.313 175.085 174.600 0.287 0.000 1.194 128 S CA 0.065 58.429 58.200 0.272 0.000 1.031 128 S CB -0.727 62.654 63.200 0.302 0.000 1.216 128 S HN 1.043 nan 8.310 nan 0.000 0.502 129 T N 2.553 117.160 114.554 0.088 0.000 2.907 129 T HA 0.710 5.060 4.350 -0.000 0.000 0.292 129 T C -3.065 171.305 174.700 -0.550 0.000 1.043 129 T CA -2.028 59.948 62.100 -0.207 0.000 1.003 129 T CB 1.860 70.681 68.868 -0.079 0.000 1.084 129 T HN 0.289 nan 8.240 nan 0.000 0.483 130 P HA 0.287 nan 4.420 nan 0.000 0.279 130 P C -0.732 176.425 177.300 -0.238 0.000 1.282 130 P CA -0.302 62.341 63.100 -0.761 0.000 0.788 130 P CB 0.452 31.674 31.700 -0.797 0.000 1.139 131 D N -0.777 119.565 120.400 -0.097 0.000 2.383 131 D HA 0.009 4.649 4.640 -0.000 0.000 0.252 131 D C 0.996 177.313 176.300 0.029 0.000 1.166 131 D CA -0.124 53.882 54.000 0.010 0.000 0.879 131 D CB -0.079 40.746 40.800 0.041 0.000 1.164 131 D HN 0.216 nan 8.370 nan 0.000 0.462 132 F N 3.152 123.067 119.950 -0.058 0.000 2.069 132 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 132 F C 1.925 177.706 175.800 -0.032 0.000 1.113 132 F CA 1.562 59.534 58.000 -0.047 0.000 1.214 132 F CB 0.111 39.091 39.000 -0.032 0.000 0.978 132 F HN 0.533 nan 8.300 nan 0.000 0.474 133 E N -0.002 120.239 120.200 0.069 0.000 2.058 133 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 133 E C 2.075 178.618 176.600 -0.095 0.000 0.997 133 E CA 1.432 57.813 56.400 -0.032 0.000 0.801 133 E CB -0.456 29.278 29.700 0.057 0.000 0.746 133 E HN 0.335 nan 8.360 nan 0.000 0.450 134 L N 0.976 122.169 121.223 -0.050 0.000 2.042 134 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 134 L C 2.260 179.077 176.870 -0.089 0.000 1.076 134 L CA 1.926 56.737 54.840 -0.048 0.000 0.749 134 L CB -0.761 41.293 42.059 -0.008 0.000 0.893 134 L HN 0.076 nan 8.230 nan 0.000 0.432 135 T N -0.298 114.177 114.554 -0.132 0.000 2.788 135 T HA -0.129 4.220 4.350 -0.000 0.000 0.268 135 T C 1.715 176.288 174.700 -0.210 0.000 1.044 135 T CA 1.421 63.423 62.100 -0.163 0.000 1.139 135 T CB -0.299 68.459 68.868 -0.184 0.000 0.867 135 T HN 0.352 nan 8.240 nan 0.000 0.454 136 N N 1.033 119.560 118.700 -0.288 0.000 2.244 136 N HA 0.001 4.741 4.740 -0.000 0.000 0.183 136 N C 1.823 177.236 175.510 -0.163 0.000 1.016 136 N CA 0.833 53.722 53.050 -0.269 0.000 0.866 136 N CB -0.091 38.182 38.487 -0.357 0.000 0.980 136 N HN 0.450 nan 8.380 nan 0.000 0.430 137 K N 0.673 120.997 120.400 -0.127 0.000 2.097 137 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 137 K C 2.069 178.629 176.600 -0.067 0.000 1.050 137 K CA 0.544 56.783 56.287 -0.079 0.000 0.938 137 K CB -0.094 32.372 32.500 -0.056 0.000 0.718 137 K HN 0.132 nan 8.250 nan 0.000 0.442 138 L N 0.647 121.824 121.223 -0.077 0.000 2.046 138 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 138 L C 2.318 179.133 176.870 -0.092 0.000 1.077 138 L CA 0.985 55.802 54.840 -0.039 0.000 0.747 138 L CB -0.395 41.608 42.059 -0.094 0.000 0.896 138 L HN -0.005 nan 8.230 nan 0.000 0.432 139 V N -0.670 119.114 119.914 -0.217 0.000 2.343 139 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 139 V C 2.509 178.493 176.094 -0.184 0.000 1.051 139 V CA 2.334 64.427 62.300 -0.345 0.000 1.036 139 V CB -0.766 30.922 31.823 -0.227 0.000 0.654 139 V HN 0.497 nan 8.190 nan 0.000 0.451 140 T N -0.375 114.125 114.554 -0.090 0.000 2.737 140 T HA -0.163 4.187 4.350 -0.000 0.000 0.265 140 T C 2.154 176.838 174.700 -0.027 0.000 1.038 140 T CA 1.813 63.889 62.100 -0.039 0.000 1.144 140 T CB -0.249 68.597 68.868 -0.036 0.000 0.866 140 T HN 0.502 nan 8.240 nan 0.000 0.434 141 S N 1.022 116.705 115.700 -0.030 0.000 2.356 141 S HA -0.028 4.442 4.470 -0.000 0.000 0.223 141 S C 1.696 176.228 174.600 -0.113 0.000 1.032 141 S CA 1.040 59.201 58.200 -0.065 0.000 1.005 141 S CB -0.507 62.647 63.200 -0.076 0.000 0.867 141 S HN 0.385 nan 8.310 nan 0.000 0.449 142 F N 1.490 121.303 119.950 -0.228 0.000 2.234 142 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 142 F C 2.817 178.588 175.800 -0.048 0.000 1.087 142 F CA 0.882 58.750 58.000 -0.219 0.000 1.340 142 F CB -0.624 38.129 39.000 -0.411 0.000 1.031 142 F HN 0.163 nan 8.300 nan 0.000 0.500 143 S N -0.259 115.524 115.700 0.139 0.000 2.368 143 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 143 S C 2.115 176.768 174.600 0.088 0.000 1.029 143 S CA 1.085 59.406 58.200 0.203 0.000 0.988 143 S CB -0.151 63.157 63.200 0.181 0.000 0.838 143 S HN 0.289 nan 8.310 nan 0.000 0.462 144 K N 0.339 120.754 120.400 0.025 0.000 2.147 144 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 144 K C 1.907 178.495 176.600 -0.019 0.000 1.049 144 K CA 0.964 57.248 56.287 -0.004 0.000 0.936 144 K CB -0.109 32.375 32.500 -0.028 0.000 0.722 144 K HN 0.264 nan 8.250 nan 0.000 0.446 145 R N 0.845 121.315 120.500 -0.051 0.000 2.334 145 R HA 0.090 4.430 4.340 -0.000 0.000 0.220 145 R C -0.320 175.975 176.300 -0.008 0.000 0.917 145 R CA -0.084 55.976 56.100 -0.066 0.000 1.073 145 R CB 0.070 30.267 30.300 -0.170 0.000 1.056 145 R HN 0.206 nan 8.270 nan 0.000 0.506 146 N N 1.056 119.780 118.700 0.041 0.000 2.738 146 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 146 N C -0.959 174.623 175.510 0.121 0.000 1.047 146 N CA 0.952 54.048 53.050 0.077 0.000 0.707 146 N CB -1.205 37.312 38.487 0.050 0.000 0.937 146 N HN 0.272 nan 8.380 nan 0.000 0.545 147 L N 0.252 121.589 121.223 0.189 0.000 2.322 147 L HA 0.340 4.680 4.340 -0.000 0.000 0.279 147 L C 0.975 178.083 176.870 0.398 0.000 1.036 147 L CA -0.645 54.381 54.840 0.309 0.000 0.807 147 L CB 1.349 43.561 42.059 0.255 0.000 1.226 147 L HN -0.155 nan 8.230 nan 0.000 0.433 148 K N 3.272 123.892 120.400 0.367 0.000 2.316 148 K HA 0.335 4.655 4.320 -0.000 0.000 0.289 148 K C -1.219 175.546 176.600 0.275 0.000 1.070 148 K CA -0.210 56.171 56.287 0.156 0.000 0.928 148 K CB 0.633 33.192 32.500 0.099 0.000 1.039 148 K HN 0.398 nan 8.250 nan 0.000 0.480 149 Y N 0.631 120.929 120.300 -0.004 0.000 2.609 149 Y HA 0.577 5.127 4.550 -0.000 0.000 0.342 149 Y C -1.350 174.359 175.900 -0.318 0.000 1.058 149 Y CA -1.537 56.569 58.100 0.009 0.000 1.055 149 Y CB 0.897 39.367 38.460 0.017 0.000 1.292 149 Y HN 0.299 nan 8.280 nan 0.000 0.476 150 Y N 0.280 120.740 120.300 0.268 0.000 2.477 150 Y HA 0.663 5.213 4.550 -0.000 0.000 0.347 150 Y C -0.921 175.125 175.900 0.242 0.000 0.981 150 Y CA -1.488 56.729 58.100 0.195 0.000 1.033 150 Y CB 2.383 40.952 38.460 0.183 0.000 1.245 150 Y HN 0.563 nan 8.280 nan 0.000 0.455 151 V N 2.211 122.328 119.914 0.338 0.000 2.459 151 V HA 0.968 5.088 4.120 -0.000 0.000 0.295 151 V C 0.160 176.374 176.094 0.201 0.000 1.029 151 V CA -0.217 62.222 62.300 0.232 0.000 0.874 151 V CB 1.029 32.963 31.823 0.186 0.000 0.985 151 V HN 1.000 nan 8.190 nan 0.000 0.438 152 G N 3.618 112.519 108.800 0.167 0.000 2.322 152 G HA2 0.238 4.198 3.960 -0.000 0.000 0.295 152 G HA3 0.238 4.198 3.960 -0.000 0.000 0.295 152 G C -1.530 173.458 174.900 0.147 0.000 1.369 152 G CA -0.974 44.217 45.100 0.152 0.000 0.821 152 G HN 0.585 nan 8.290 nan 0.000 0.536 153 N N -1.240 117.546 118.700 0.143 0.000 2.483 153 N HA 0.608 5.348 4.740 -0.000 0.000 0.269 153 N C -0.052 175.547 175.510 0.148 0.000 1.209 153 N CA -0.319 52.827 53.050 0.159 0.000 0.969 153 N CB 2.128 40.708 38.487 0.154 0.000 1.173 153 N HN 0.723 nan 8.380 nan 0.000 0.475 154 V N -1.316 118.690 119.914 0.153 0.000 3.040 154 V HA 0.608 4.728 4.120 -0.000 0.000 0.312 154 V C -1.091 175.070 176.094 0.112 0.000 1.115 154 V CA -1.028 61.338 62.300 0.110 0.000 0.998 154 V CB 1.593 33.453 31.823 0.062 0.000 1.042 154 V HN 0.540 nan 8.190 nan 0.000 0.433 155 F N 2.239 122.100 119.950 -0.148 0.000 2.405 155 F HA 0.757 5.284 4.527 -0.000 0.000 0.355 155 F C 0.278 175.910 175.800 -0.280 0.000 1.121 155 F CA -0.699 57.086 58.000 -0.358 0.000 1.112 155 F CB 1.346 39.823 39.000 -0.872 0.000 1.126 155 F HN 0.591 nan 8.300 nan 0.000 0.481 156 S N 4.768 120.065 115.700 -0.671 0.000 2.415 156 S HA 0.255 4.725 4.470 -0.000 0.000 0.313 156 S C -0.058 173.913 174.600 -1.048 0.000 1.067 156 S CA -0.470 57.342 58.200 -0.647 0.000 1.099 156 S CB 0.540 63.574 63.200 -0.276 0.000 0.991 156 S HN 0.728 nan 8.310 nan 0.000 0.491 157 S N 1.726 116.746 115.700 -1.133 0.000 2.586 157 S HA 0.227 4.697 4.470 -0.000 0.000 0.274 157 S C 0.361 174.807 174.600 -0.258 0.000 1.281 157 S CA -0.584 57.125 58.200 -0.819 0.000 1.035 157 S CB 0.537 63.433 63.200 -0.507 0.000 0.962 157 S HN 0.628 nan 8.310 nan 0.000 0.512 158 D N 1.902 122.265 120.400 -0.062 0.000 2.417 158 D HA 0.250 4.890 4.640 -0.000 0.000 0.207 158 D C -0.059 176.283 176.300 0.070 0.000 1.075 158 D CA 0.287 54.304 54.000 0.030 0.000 0.851 158 D CB 0.636 41.493 40.800 0.096 0.000 0.976 158 D HN 0.495 nan 8.370 nan 0.000 0.505 159 A N 0.534 123.405 122.820 0.085 0.000 2.646 159 A HA 0.276 4.596 4.320 -0.000 0.000 0.312 159 A C 0.230 177.862 177.584 0.080 0.000 1.245 159 A CA -0.648 51.459 52.037 0.117 0.000 0.755 159 A CB -0.117 18.967 19.000 0.139 0.000 1.132 159 A HN 0.001 nan 8.150 nan 0.000 0.458 160 F N 1.582 121.470 119.950 -0.104 0.000 2.126 160 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 160 F C 1.108 176.663 175.800 -0.408 0.000 1.096 160 F CA 2.281 60.102 58.000 -0.298 0.000 1.255 160 F CB 0.032 38.780 39.000 -0.419 0.000 0.997 160 F HN 0.682 nan 8.300 nan 0.000 0.479 161 Y N -0.139 120.254 120.300 0.155 0.000 2.468 161 Y HA 0.448 4.998 4.550 -0.000 0.000 0.268 161 Y C 1.017 176.916 175.900 -0.002 0.000 1.177 161 Y CA -0.317 57.818 58.100 0.059 0.000 1.265 161 Y CB -0.565 37.974 38.460 0.131 0.000 1.103 161 Y HN 0.020 nan 8.280 nan 0.000 0.522 162 A N 1.004 123.884 122.820 0.101 0.000 2.425 162 A HA 0.183 4.503 4.320 -0.000 0.000 0.249 162 A C 0.077 177.687 177.584 0.043 0.000 1.084 162 A CA -0.418 51.676 52.037 0.095 0.000 0.781 162 A CB 0.110 19.185 19.000 0.124 0.000 1.019 162 A HN 0.426 nan 8.150 nan 0.000 0.490 163 E N 0.887 121.124 120.200 0.061 0.000 2.301 163 E HA 0.406 4.756 4.350 -0.000 0.000 0.275 163 E C -1.126 175.526 176.600 0.086 0.000 1.030 163 E CA -0.307 56.119 56.400 0.043 0.000 0.852 163 E CB 1.065 30.791 29.700 0.044 0.000 1.060 163 E HN 0.528 nan 8.360 nan 0.000 0.401 164 D N 1.955 122.415 120.400 0.100 0.000 2.354 164 D HA 0.037 4.677 4.640 -0.000 0.000 0.230 164 D C -0.044 176.341 176.300 0.142 0.000 1.361 164 D CA -0.234 53.865 54.000 0.165 0.000 0.992 164 D CB 0.727 41.739 40.800 0.353 0.000 1.409 164 D HN 0.431 nan 8.370 nan 0.000 0.573 165 E N 1.429 121.677 120.200 0.081 0.000 2.267 165 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 165 E C 0.337 176.975 176.600 0.063 0.000 0.998 165 E CA 0.959 57.394 56.400 0.058 0.000 0.830 165 E CB 0.396 30.114 29.700 0.030 0.000 0.751 165 E HN 0.548 nan 8.360 nan 0.000 0.491 166 E N -0.396 119.841 120.200 0.062 0.000 2.558 166 E HA 0.057 4.407 4.350 -0.000 0.000 0.205 166 E C 0.671 177.293 176.600 0.036 0.000 1.006 166 E CA -0.416 55.994 56.400 0.017 0.000 0.961 166 E CB 0.070 29.735 29.700 -0.058 0.000 1.044 166 E HN 0.136 nan 8.360 nan 0.000 0.465 167 F N 1.587 121.540 119.950 0.005 0.000 2.032 167 F HA -0.385 4.142 4.527 -0.000 0.000 0.297 167 F C 2.040 177.914 175.800 0.123 0.000 1.125 167 F CA 1.891 59.950 58.000 0.098 0.000 1.202 167 F CB -0.208 38.864 39.000 0.121 0.000 0.958 167 F HN -0.115 nan 8.300 nan 0.000 0.491 168 V N 0.201 120.274 119.914 0.266 0.000 2.287 168 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 168 V C 2.291 178.385 176.094 -0.001 0.000 1.053 168 V CA 2.316 64.698 62.300 0.138 0.000 1.027 168 V CB -0.854 31.052 31.823 0.139 0.000 0.646 168 V HN 0.304 nan 8.190 nan 0.000 0.447 169 K N 1.183 121.566 120.400 -0.027 0.000 2.009 169 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 169 K C 2.166 178.665 176.600 -0.167 0.000 1.049 169 K CA 2.147 58.388 56.287 -0.076 0.000 0.929 169 K CB -0.493 31.967 32.500 -0.067 0.000 0.714 169 K HN 0.410 nan 8.250 nan 0.000 0.440 170 K N -0.794 119.435 120.400 -0.284 0.000 2.009 170 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 170 K C 2.010 178.241 176.600 -0.615 0.000 1.049 170 K CA 2.088 58.064 56.287 -0.519 0.000 0.929 170 K CB -0.425 31.623 32.500 -0.754 0.000 0.714 170 K HN 0.324 nan 8.250 nan 0.000 0.440 171 W N 0.817 121.877 121.300 -0.400 0.000 2.436 171 W HA -0.083 4.577 4.660 -0.000 0.000 0.284 171 W C 2.608 179.001 176.519 -0.211 0.000 1.225 171 W CA 0.890 57.999 57.345 -0.393 0.000 1.271 171 W CB -0.175 28.928 29.460 -0.594 0.000 1.114 171 W HN 0.256 nan 8.180 nan 0.000 0.559 172 S N -0.335 115.372 115.700 0.012 0.000 2.406 172 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 172 S C 1.831 176.425 174.600 -0.008 0.000 1.020 172 S CA 1.201 59.412 58.200 0.018 0.000 0.965 172 S CB -0.983 62.219 63.200 0.004 0.000 0.798 172 S HN 0.194 nan 8.310 nan 0.000 0.488 173 S N 1.360 117.021 115.700 -0.065 0.000 2.522 173 S HA 0.146 4.616 4.470 -0.000 0.000 0.227 173 S C 1.522 176.077 174.600 -0.075 0.000 0.986 173 S CA -0.150 58.006 58.200 -0.074 0.000 0.929 173 S CB -0.401 62.732 63.200 -0.113 0.000 0.769 173 S HN 0.551 nan 8.310 nan 0.000 0.529 174 R N 0.666 121.120 120.500 -0.077 0.000 2.426 174 R HA 0.323 4.663 4.340 -0.000 0.000 0.263 174 R C 1.208 177.529 176.300 0.035 0.000 0.961 174 R CA 0.347 56.417 56.100 -0.051 0.000 1.086 174 R CB -0.024 30.214 30.300 -0.103 0.000 1.186 174 R HN 0.552 nan 8.270 nan 0.000 0.537 175 G N 0.900 109.726 108.800 0.043 0.000 2.143 175 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.249 175 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.249 175 G C -0.368 174.594 174.900 0.103 0.000 0.981 175 G CA -0.358 44.785 45.100 0.071 0.000 0.665 175 G HN 0.329 nan 8.290 nan 0.000 0.528 176 N N 0.120 118.891 118.700 0.118 0.000 2.430 176 N HA 0.573 5.312 4.740 -0.000 0.000 0.292 176 N C 1.472 177.037 175.510 0.092 0.000 1.051 176 N CA 0.032 53.161 53.050 0.132 0.000 0.917 176 N CB 1.320 39.919 38.487 0.187 0.000 1.164 176 N HN 0.448 nan 8.380 nan 0.000 0.484 177 I N -2.117 118.499 120.570 0.076 0.000 4.018 177 I HA 0.521 4.691 4.170 -0.000 0.000 0.337 177 I C 0.365 176.478 176.117 -0.008 0.000 1.327 177 I CA -0.184 61.127 61.300 0.018 0.000 1.100 177 I CB 0.412 38.426 38.000 0.023 0.000 1.025 177 I HN 0.282 nan 8.210 nan 0.000 0.396 178 A N 0.562 123.404 122.820 0.038 0.000 2.586 178 A HA 0.753 5.073 4.320 -0.000 0.000 0.290 178 A C -1.574 176.040 177.584 0.051 0.000 1.086 178 A CA -0.480 51.575 52.037 0.031 0.000 0.665 178 A CB 1.984 20.996 19.000 0.021 0.000 1.279 178 A HN 0.050 nan 8.150 nan 0.000 0.423 179 V N 0.749 120.689 119.914 0.044 0.000 2.709 179 V HA 0.838 4.958 4.120 -0.000 0.000 0.308 179 V C -0.685 175.384 176.094 -0.041 0.000 1.062 179 V CA 0.207 62.514 62.300 0.012 0.000 0.901 179 V CB 1.648 33.559 31.823 0.148 0.000 1.003 179 V HN 1.463 nan 8.190 nan 0.000 0.425 180 E N 5.445 125.571 120.200 -0.124 0.000 2.350 180 E HA 0.555 4.905 4.350 -0.000 0.000 0.243 180 E C -0.450 176.043 176.600 -0.178 0.000 0.959 180 E CA -0.622 55.721 56.400 -0.096 0.000 0.883 180 E CB 1.367 31.030 29.700 -0.062 0.000 1.820 180 E HN 0.416 nan 8.360 nan 0.000 0.441 181 M N -0.822 118.699 119.600 -0.131 0.000 2.268 181 M HA 0.339 4.819 4.480 -0.000 0.000 0.355 181 M C 0.029 176.234 176.300 -0.157 0.000 0.938 181 M CA 0.186 55.394 55.300 -0.154 0.000 1.025 181 M CB 0.790 33.348 32.600 -0.071 0.000 1.773 181 M HN 0.448 nan 8.290 nan 0.000 0.613 182 E N -0.524 119.566 120.200 -0.183 0.000 2.541 182 E HA 0.138 4.488 4.350 -0.000 0.000 0.219 182 E C 1.494 177.887 176.600 -0.344 0.000 0.922 182 E CA 0.161 56.411 56.400 -0.250 0.000 1.095 182 E CB 0.161 29.673 29.700 -0.312 0.000 1.112 182 E HN 0.319 nan 8.360 nan 0.000 0.516 183 C N 1.122 120.184 119.300 -0.396 0.000 2.413 183 C HA -0.123 4.337 4.460 -0.000 0.000 0.276 183 C C 2.791 177.311 174.990 -0.782 0.000 1.236 183 C CA 1.321 59.891 59.018 -0.745 0.000 1.735 183 C CB -0.884 26.440 27.740 -0.694 0.000 2.031 183 C HN 0.585 nan 8.230 nan 0.000 0.474 184 A N 0.219 122.825 122.820 -0.357 0.000 1.883 184 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 184 A C 2.186 179.723 177.584 -0.078 0.000 1.186 184 A CA 2.717 54.663 52.037 -0.151 0.000 0.624 184 A CB -1.204 17.737 19.000 -0.098 0.000 0.822 184 A HN 0.589 nan 8.150 nan 0.000 0.444 185 T N -0.003 114.472 114.554 -0.132 0.000 2.708 185 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 185 T C 1.862 176.424 174.700 -0.230 0.000 1.037 185 T CA 1.524 63.471 62.100 -0.254 0.000 1.146 185 T CB -0.431 68.251 68.868 -0.310 0.000 0.865 185 T HN 0.355 nan 8.240 nan 0.000 0.435 186 L N 0.626 121.688 121.223 -0.269 0.000 1.989 186 L HA 0.001 4.340 4.340 -0.000 0.000 0.211 186 L C 2.090 179.005 176.870 0.075 0.000 1.071 186 L CA 1.753 56.490 54.840 -0.171 0.000 0.749 186 L CB -0.886 41.017 42.059 -0.260 0.000 0.890 186 L HN 0.331 nan 8.230 nan 0.000 0.431 187 F N -0.843 119.098 119.950 -0.014 0.000 2.075 187 F HA -0.247 4.280 4.527 -0.000 0.000 0.297 187 F C 2.355 178.148 175.800 -0.013 0.000 1.113 187 F CA 1.217 59.226 58.000 0.016 0.000 1.218 187 F CB -0.931 38.089 39.000 0.034 0.000 0.984 187 F HN 0.084 nan 8.300 nan 0.000 0.472 188 T N 0.868 115.520 114.554 0.164 0.000 2.708 188 T HA -0.208 4.142 4.350 -0.000 0.000 0.266 188 T C 1.819 176.459 174.700 -0.101 0.000 1.037 188 T CA 1.145 63.277 62.100 0.053 0.000 1.146 188 T CB -0.552 68.372 68.868 0.094 0.000 0.865 188 T HN 0.054 nan 8.240 nan 0.000 0.435 189 L N 1.205 122.302 121.223 -0.210 0.000 2.083 189 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 189 L C 2.471 179.096 176.870 -0.409 0.000 1.083 189 L CA 1.578 56.171 54.840 -0.412 0.000 0.752 189 L CB -0.882 40.920 42.059 -0.429 0.000 0.899 189 L HN 0.109 nan 8.230 nan 0.000 0.433 190 S N -0.662 114.971 115.700 -0.111 0.000 2.368 190 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 190 S C 1.925 176.438 174.600 -0.145 0.000 1.030 190 S CA 0.960 59.155 58.200 -0.007 0.000 0.999 190 S CB -0.221 63.167 63.200 0.313 0.000 0.844 190 S HN 0.366 nan 8.310 nan 0.000 0.459 191 K N 1.075 121.431 120.400 -0.074 0.000 2.057 191 K HA 0.010 4.330 4.320 -0.000 0.000 0.207 191 K C 2.105 178.617 176.600 -0.147 0.000 1.049 191 K CA 0.839 57.084 56.287 -0.070 0.000 0.931 191 K CB -0.887 31.604 32.500 -0.016 0.000 0.714 191 K HN 0.266 nan 8.250 nan 0.000 0.440 192 V N 1.782 121.567 119.914 -0.216 0.000 2.358 192 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 192 V C 2.123 178.014 176.094 -0.338 0.000 1.047 192 V CA 1.514 63.672 62.300 -0.236 0.000 1.035 192 V CB -0.222 31.452 31.823 -0.248 0.000 0.658 192 V HN 0.211 nan 8.190 nan 0.000 0.452 193 K N -0.248 119.785 120.400 -0.612 0.000 2.361 193 K HA 0.179 4.499 4.320 -0.000 0.000 0.196 193 K C 1.508 177.718 176.600 -0.649 0.000 1.039 193 K CA 0.907 56.689 56.287 -0.841 0.000 1.001 193 K CB 0.135 31.488 32.500 -1.912 0.000 0.795 193 K HN 0.578 nan 8.250 nan 0.000 0.495 194 G N 1.261 109.799 108.800 -0.437 0.000 2.132 194 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.228 194 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.228 194 G C -0.404 174.512 174.900 0.027 0.000 1.000 194 G CA -0.285 44.719 45.100 -0.159 0.000 0.693 194 G HN 0.043 nan 8.290 nan 0.000 0.515 195 W N 0.363 121.714 121.300 0.085 0.000 2.359 195 W HA 0.658 5.318 4.660 -0.000 0.000 0.344 195 W C 0.586 177.174 176.519 0.115 0.000 1.170 195 W CA -1.311 56.114 57.345 0.133 0.000 1.296 195 W CB 0.654 30.295 29.460 0.302 0.000 1.197 195 W HN -0.019 nan 8.180 nan 0.000 0.618 196 K N 1.711 122.307 120.400 0.327 0.000 2.263 196 K HA 0.481 4.801 4.320 -0.000 0.000 0.272 196 K C -0.317 176.426 176.600 0.238 0.000 1.033 196 K CA -0.136 56.271 56.287 0.200 0.000 0.884 196 K CB 1.279 33.842 32.500 0.104 0.000 1.107 196 K HN 0.216 nan 8.250 nan 0.000 0.460 197 S N 0.943 116.785 115.700 0.236 0.000 2.632 197 S HA 0.882 5.351 4.470 -0.000 0.000 0.289 197 S C -1.227 173.485 174.600 0.188 0.000 1.115 197 S CA -0.866 57.503 58.200 0.281 0.000 0.889 197 S CB 2.046 65.491 63.200 0.408 0.000 1.116 197 S HN 0.712 nan 8.310 nan 0.000 0.486 198 A N 0.645 123.613 122.820 0.247 0.000 2.564 198 A HA 0.892 5.212 4.320 -0.000 0.000 0.291 198 A C -1.315 176.452 177.584 0.306 0.000 1.102 198 A CA -0.724 51.433 52.037 0.201 0.000 0.660 198 A CB 1.419 20.463 19.000 0.074 0.000 1.283 198 A HN 0.626 nan 8.150 nan 0.000 0.430 199 T N -0.010 114.710 114.554 0.278 0.000 2.982 199 T HA 0.594 4.944 4.350 -0.000 0.000 0.321 199 T C -1.470 173.332 174.700 0.169 0.000 1.229 199 T CA -0.357 61.891 62.100 0.248 0.000 1.044 199 T CB 1.604 70.633 68.868 0.268 0.000 1.184 199 T HN 1.057 nan 8.240 nan 0.000 0.477 200 V N 3.665 123.693 119.914 0.191 0.000 2.709 200 V HA 0.650 4.770 4.120 -0.000 0.000 0.308 200 V C -0.824 175.441 176.094 0.285 0.000 1.062 200 V CA -0.830 61.564 62.300 0.158 0.000 0.901 200 V CB 1.852 33.736 31.823 0.102 0.000 1.003 200 V HN 0.703 nan 8.190 nan 0.000 0.425 201 L N 3.831 125.185 121.223 0.218 0.000 2.354 201 L HA 0.712 5.052 4.340 -0.000 0.000 0.269 201 L C -0.751 176.232 176.870 0.187 0.000 1.005 201 L CA -1.029 53.903 54.840 0.154 0.000 0.819 201 L CB 2.326 44.439 42.059 0.091 0.000 1.311 201 L HN 0.324 nan 8.230 nan 0.000 0.423 202 V N 2.619 122.564 119.914 0.052 0.000 2.394 202 V HA 0.225 4.345 4.120 -0.000 0.000 0.282 202 V C 0.152 176.219 176.094 -0.044 0.000 1.031 202 V CA -0.710 61.591 62.300 0.000 0.000 0.881 202 V CB 1.812 33.596 31.823 -0.065 0.000 0.982 202 V HN 0.412 nan 8.190 nan 0.000 0.451 203 V N 5.385 125.262 119.914 -0.062 0.000 2.421 203 V HA 0.094 4.214 4.120 -0.000 0.000 0.271 203 V C 1.220 177.282 176.094 -0.055 0.000 1.031 203 V CA 0.775 63.046 62.300 -0.048 0.000 1.032 203 V CB 0.867 32.660 31.823 -0.051 0.000 1.009 203 V HN 1.103 nan 8.190 nan 0.000 0.477 204 S N 1.681 117.359 115.700 -0.037 0.000 2.539 204 S HA 0.284 4.754 4.470 -0.000 0.000 0.221 204 S C 0.011 174.601 174.600 -0.016 0.000 0.987 204 S CA -0.230 57.953 58.200 -0.029 0.000 0.929 204 S CB 0.169 63.354 63.200 -0.025 0.000 0.832 204 S HN 0.772 nan 8.310 nan 0.000 0.492 205 D N 0.331 120.720 120.400 -0.020 0.000 2.685 205 D HA 0.320 4.960 4.640 -0.000 0.000 0.236 205 D C -2.165 174.117 176.300 -0.030 0.000 1.233 205 D CA -0.312 53.678 54.000 -0.017 0.000 0.760 205 D CB 1.244 42.042 40.800 -0.003 0.000 1.410 205 D HN -0.003 nan 8.370 nan 0.000 0.439 206 N N 3.223 121.904 118.700 -0.032 0.000 2.491 206 N HA 0.259 4.999 4.740 -0.000 0.000 0.274 206 N C 0.210 175.702 175.510 -0.029 0.000 1.023 206 N CA -0.345 52.678 53.050 -0.045 0.000 0.902 206 N CB 1.365 39.817 38.487 -0.059 0.000 1.267 206 N HN 0.489 nan 8.380 nan 0.000 0.503 207 L N 1.848 123.061 121.223 -0.016 0.000 2.492 207 L HA 0.152 4.492 4.340 -0.000 0.000 0.223 207 L C 1.906 178.784 176.870 0.014 0.000 1.132 207 L CA 0.548 55.391 54.840 0.004 0.000 0.850 207 L CB -0.022 42.064 42.059 0.046 0.000 0.966 207 L HN 0.494 nan 8.230 nan 0.000 0.454 208 A N -0.622 122.193 122.820 -0.009 0.000 2.115 208 A HA 0.083 4.403 4.320 -0.000 0.000 0.211 208 A C 1.150 178.724 177.584 -0.017 0.000 1.169 208 A CA 0.340 52.370 52.037 -0.012 0.000 0.787 208 A CB 0.270 19.246 19.000 -0.040 0.000 0.858 208 A HN 0.230 nan 8.150 nan 0.000 0.474 219 L N 2.874 124.106 121.223 0.015 0.000 1.989 219 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 219 L C 2.012 178.899 176.870 0.029 0.000 1.071 219 L CA 2.269 57.115 54.840 0.010 0.000 0.749 219 L CB -0.284 41.775 42.059 -0.001 0.000 0.890 219 L HN 0.165 nan 8.230 nan 0.000 0.431 220 E N -0.821 119.396 120.200 0.029 0.000 2.118 220 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 220 E C 2.127 178.766 176.600 0.065 0.000 0.992 220 E CA 0.983 57.408 56.400 0.040 0.000 0.804 220 E CB -0.160 29.557 29.700 0.029 0.000 0.741 220 E HN 0.259 nan 8.360 nan 0.000 0.458 221 K N 0.792 121.229 120.400 0.062 0.000 2.026 221 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 221 K C 2.316 178.993 176.600 0.128 0.000 1.048 221 K CA 1.101 57.436 56.287 0.079 0.000 0.929 221 K CB -0.456 32.083 32.500 0.065 0.000 0.713 221 K HN 0.006 nan 8.250 nan 0.000 0.439 222 S N 0.200 115.978 115.700 0.129 0.000 2.356 222 S HA -0.109 4.361 4.470 -0.000 0.000 0.223 222 S C 2.087 176.894 174.600 0.345 0.000 1.032 222 S CA 1.559 59.882 58.200 0.205 0.000 1.005 222 S CB -0.224 62.999 63.200 0.037 0.000 0.867 222 S HN 0.097 nan 8.310 nan 0.000 0.449 223 V N 2.581 122.637 119.914 0.236 0.000 2.255 223 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 223 V C 2.695 178.998 176.094 0.349 0.000 1.051 223 V CA 1.988 64.466 62.300 0.297 0.000 1.018 223 V CB -0.623 31.278 31.823 0.131 0.000 0.641 223 V HN 0.502 nan 8.190 nan 0.000 0.445 224 M N -0.373 119.348 119.600 0.201 0.000 2.080 224 M HA -0.184 4.296 4.480 -0.000 0.000 0.260 224 M C 2.018 178.375 176.300 0.094 0.000 1.068 224 M CA 1.861 57.238 55.300 0.129 0.000 1.109 224 M CB -1.429 31.219 32.600 0.081 0.000 1.342 224 M HN 0.361 nan 8.290 nan 0.000 0.405 225 D N 0.065 120.539 120.400 0.123 0.000 2.092 225 D HA -0.112 4.528 4.640 -0.000 0.000 0.193 225 D C 2.007 178.254 176.300 -0.089 0.000 0.994 225 D CA 1.795 55.827 54.000 0.052 0.000 0.828 225 D CB -0.634 40.252 40.800 0.142 0.000 0.963 225 D HN 0.469 nan 8.370 nan 0.000 0.450 226 G N 0.252 109.076 108.800 0.040 0.000 2.422 226 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 226 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 226 G C 1.656 176.278 174.900 -0.465 0.000 1.140 226 G CA 1.008 45.958 45.100 -0.249 0.000 0.775 226 G HN 0.388 nan 8.290 nan 0.000 0.545 227 A N 0.875 123.512 122.820 -0.306 0.000 1.972 227 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 227 A C 2.296 179.652 177.584 -0.379 0.000 1.169 227 A CA 1.914 53.680 52.037 -0.451 0.000 0.635 227 A CB -0.300 18.642 19.000 -0.096 0.000 0.810 227 A HN 0.402 nan 8.150 nan 0.000 0.446 228 K N -0.323 119.911 120.400 -0.278 0.000 2.057 228 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 228 K C 2.306 178.724 176.600 -0.304 0.000 1.050 228 K CA 1.060 57.215 56.287 -0.220 0.000 0.935 228 K CB -0.308 32.128 32.500 -0.106 0.000 0.715 228 K HN 0.425 nan 8.250 nan 0.000 0.439 229 A N 1.078 123.606 122.820 -0.486 0.000 1.933 229 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 229 A C 2.364 179.710 177.584 -0.397 0.000 1.175 229 A CA 1.289 52.968 52.037 -0.596 0.000 0.628 229 A CB -0.579 17.595 19.000 -1.378 0.000 0.814 229 A HN 0.065 nan 8.150 nan 0.000 0.444 230 V N 0.014 119.695 119.914 -0.388 0.000 2.358 230 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 230 V C 2.534 178.474 176.094 -0.257 0.000 1.047 230 V CA 1.844 63.998 62.300 -0.243 0.000 1.035 230 V CB -0.690 30.928 31.823 -0.342 0.000 0.658 230 V HN 0.569 nan 8.190 nan 0.000 0.452 231 L N -0.273 120.717 121.223 -0.388 0.000 2.083 231 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 231 L C 2.359 179.033 176.870 -0.326 0.000 1.083 231 L CA 1.402 55.913 54.840 -0.548 0.000 0.752 231 L CB -0.695 40.643 42.059 -1.201 0.000 0.899 231 L HN 0.351 nan 8.230 nan 0.000 0.433 232 D N -0.607 119.701 120.400 -0.154 0.000 2.117 232 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 232 D C 2.169 178.455 176.300 -0.023 0.000 0.987 232 D CA 1.675 55.690 54.000 0.026 0.000 0.829 232 D CB -0.253 40.543 40.800 -0.007 0.000 0.961 232 D HN 0.238 nan 8.370 nan 0.000 0.460 233 T N 1.419 115.931 114.554 -0.070 0.000 2.674 233 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 233 T C 2.223 176.897 174.700 -0.044 0.000 1.039 233 T CA 0.516 62.587 62.100 -0.048 0.000 1.150 233 T CB -0.390 68.455 68.868 -0.040 0.000 0.864 233 T HN 0.112 nan 8.240 nan 0.000 0.427 234 L N 1.176 122.359 121.223 -0.067 0.000 2.079 234 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 234 L C 2.378 179.227 176.870 -0.035 0.000 1.081 234 L CA 1.486 56.289 54.840 -0.061 0.000 0.752 234 L CB -0.686 41.317 42.059 -0.093 0.000 0.896 234 L HN 0.447 nan 8.230 nan 0.000 0.433 235 T N -4.116 110.434 114.554 -0.007 0.000 3.251 235 T HA 0.170 4.520 4.350 -0.000 0.000 0.259 235 T C 0.538 175.254 174.700 0.026 0.000 0.998 235 T CA -0.081 62.039 62.100 0.034 0.000 0.905 235 T CB -0.124 68.819 68.868 0.126 0.000 1.067 235 T HN 0.262 nan 8.240 nan 0.000 0.569 236 S N 0.000 115.703 115.700 0.005 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 236 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517