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 3khl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.915 174.900 0.025 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 I N 2.120 122.713 120.570 0.039 0.000 2.468 2 I HA 0.443 4.620 4.170 0.012 0.000 0.285 2 I C -0.447 175.754 176.117 0.140 0.000 1.039 2 I CA -1.226 60.123 61.300 0.082 0.000 1.074 2 I CB 2.371 40.371 38.000 -0.000 0.000 1.228 2 I HN 0.126 nan 8.210 nan 0.000 0.436 3 V N 6.966 127.003 119.914 0.205 0.000 2.448 3 V HA 0.438 4.565 4.120 0.012 0.000 0.295 3 V C -0.313 175.927 176.094 0.244 0.000 1.025 3 V CA -0.594 61.843 62.300 0.229 0.000 0.859 3 V CB 2.367 34.350 31.823 0.266 0.000 0.988 3 V HN 0.524 nan 8.190 nan 0.000 0.431 4 L N 5.546 126.897 121.223 0.214 0.000 2.305 4 L HA 0.659 5.006 4.340 0.012 0.000 0.284 4 L C -1.250 175.728 176.870 0.179 0.000 1.013 4 L CA -0.480 54.461 54.840 0.168 0.000 0.819 4 L CB 1.283 43.395 42.059 0.088 0.000 1.227 4 L HN 0.655 nan 8.230 nan 0.000 0.417 5 F N 5.728 125.655 119.950 -0.039 0.000 2.469 5 F HA 0.682 5.207 4.527 -0.003 0.000 0.332 5 F C -1.114 174.572 175.800 -0.190 0.000 1.103 5 F CA -0.578 57.295 58.000 -0.212 0.000 0.979 5 F CB 1.640 40.468 39.000 -0.287 0.000 1.137 5 F HN 0.099 nan 8.300 nan 0.000 0.463 6 V N 4.957 124.283 119.914 -0.979 0.000 2.604 6 V HA 0.434 4.561 4.120 0.012 0.000 0.305 6 V C -1.277 174.143 176.094 -1.124 0.000 1.043 6 V CA -0.670 61.190 62.300 -0.734 0.000 0.888 6 V CB 1.704 33.342 31.823 -0.309 0.000 0.995 6 V HN 0.707 nan 8.190 nan 0.000 0.429 7 D N 3.051 123.030 120.400 -0.702 0.000 2.736 7 D HA 0.421 5.069 4.640 0.012 0.000 0.243 7 D C -1.097 175.087 176.300 -0.194 0.000 1.304 7 D CA -0.371 53.274 54.000 -0.591 0.000 0.934 7 D CB 1.399 42.001 40.800 -0.330 0.000 1.382 7 D HN 0.134 nan 8.370 nan 0.000 0.571 8 F N 1.487 121.252 119.950 -0.309 0.000 2.429 8 F HA 0.261 4.806 4.527 0.030 0.000 0.348 8 F C 1.239 176.982 175.800 -0.094 0.000 1.109 8 F CA -0.726 57.126 58.000 -0.247 0.000 1.232 8 F CB 0.357 39.077 39.000 -0.467 0.000 1.157 8 F HN 0.115 nan 8.300 nan 0.000 0.564 9 D N 2.342 122.824 120.400 0.137 0.000 2.351 9 D HA 0.066 4.713 4.640 0.012 0.000 0.251 9 D C 0.270 176.577 176.300 0.010 0.000 1.137 9 D CA 0.004 54.095 54.000 0.151 0.000 0.879 9 D CB 0.329 41.241 40.800 0.186 0.000 1.181 9 D HN 0.662 nan 8.370 nan 0.000 0.448 10 Y N -0.038 120.409 120.300 0.246 0.000 2.950 10 Y HA -0.357 4.199 4.550 0.010 0.000 0.214 10 Y C 0.671 176.644 175.900 0.121 0.000 1.153 10 Y CA -0.364 57.820 58.100 0.141 0.000 0.966 10 Y CB -2.454 36.097 38.460 0.152 0.000 1.195 10 Y HN 0.302 nan 8.280 nan 0.000 0.507 11 F N 1.417 121.303 119.950 -0.108 0.000 2.043 11 F HA -0.289 4.241 4.527 0.005 0.000 0.297 11 F C 2.126 177.879 175.800 -0.079 0.000 1.118 11 F CA 2.036 59.981 58.000 -0.091 0.000 1.202 11 F CB -0.724 38.292 39.000 0.028 0.000 0.965 11 F HN 0.349 nan 8.300 nan 0.000 0.482 12 Y N 0.313 120.290 120.300 -0.539 0.000 2.181 12 Y HA -0.066 4.492 4.550 0.012 0.000 0.288 12 Y C 2.687 178.200 175.900 -0.645 0.000 1.146 12 Y CA 0.614 58.062 58.100 -1.087 0.000 1.164 12 Y CB -1.885 35.932 38.460 -1.071 0.000 0.982 12 Y HN 0.173 nan 8.280 nan 0.000 0.515 13 A N -0.188 122.574 122.820 -0.097 0.000 1.933 13 A HA -0.251 4.077 4.320 0.012 0.000 0.218 13 A C 2.307 179.933 177.584 0.070 0.000 1.175 13 A CA 1.794 53.868 52.037 0.062 0.000 0.628 13 A CB -0.789 18.351 19.000 0.234 0.000 0.814 13 A HN 0.520 nan 8.150 nan 0.000 0.444 14 Q N -0.304 119.422 119.800 -0.123 0.000 2.123 14 Q HA -0.092 4.256 4.340 0.012 0.000 0.199 14 Q C 1.925 177.841 176.000 -0.139 0.000 0.966 14 Q CA 1.526 57.177 55.803 -0.253 0.000 0.845 14 Q CB -0.148 28.153 28.738 -0.728 0.000 0.907 14 Q HN 0.432 nan 8.270 nan 0.000 0.439 15 V N 1.573 121.357 119.914 -0.218 0.000 2.332 15 V HA -0.248 3.880 4.120 0.012 0.000 0.248 15 V C 2.167 178.259 176.094 -0.005 0.000 1.055 15 V CA 1.927 64.150 62.300 -0.128 0.000 1.038 15 V CB -0.535 31.182 31.823 -0.178 0.000 0.651 15 V HN 0.378 nan 8.190 nan 0.000 0.450 16 E N 0.039 120.253 120.200 0.025 0.000 2.153 16 E HA -0.224 4.134 4.350 0.012 0.000 0.194 16 E C 2.176 178.809 176.600 0.056 0.000 0.988 16 E CA 1.141 57.583 56.400 0.071 0.000 0.811 16 E CB -0.189 29.566 29.700 0.092 0.000 0.746 16 E HN 0.712 nan 8.360 nan 0.000 0.466 17 E N 0.392 120.629 120.200 0.061 0.000 2.106 17 E HA -0.103 4.254 4.350 0.012 0.000 0.192 17 E C 2.215 178.844 176.600 0.048 0.000 0.984 17 E CA 0.849 57.293 56.400 0.074 0.000 0.806 17 E CB 0.103 29.881 29.700 0.131 0.000 0.750 17 E HN 0.036 nan 8.360 nan 0.000 0.458 18 V N 1.152 121.083 119.914 0.028 0.000 2.427 18 V HA -0.224 3.903 4.120 0.012 0.000 0.248 18 V C 2.106 178.211 176.094 0.019 0.000 1.051 18 V CA 1.151 63.462 62.300 0.017 0.000 1.048 18 V CB -0.287 31.537 31.823 0.002 0.000 0.666 18 V HN 0.202 nan 8.190 nan 0.000 0.456 19 L N 0.061 121.297 121.223 0.022 0.000 2.109 19 L HA 0.068 4.415 4.340 0.012 0.000 0.207 19 L C 1.167 178.050 176.870 0.022 0.000 1.086 19 L CA 1.440 56.291 54.840 0.020 0.000 0.760 19 L CB -0.784 41.289 42.059 0.022 0.000 0.910 19 L HN 0.433 nan 8.230 nan 0.000 0.437 20 N N -0.945 117.772 118.700 0.029 0.000 2.664 20 N HA 0.214 4.962 4.740 0.012 0.000 0.257 20 N C -2.243 173.287 175.510 0.033 0.000 1.108 20 N CA -1.803 51.264 53.050 0.029 0.000 0.822 20 N CB 1.471 39.977 38.487 0.031 0.000 1.199 20 N HN -0.169 nan 8.380 nan 0.000 0.529 21 P HA -0.091 nan 4.420 nan 0.000 0.223 21 P C 1.087 178.406 177.300 0.032 0.000 1.144 21 P CA 1.010 64.129 63.100 0.032 0.000 0.783 21 P CB 0.212 31.927 31.700 0.025 0.000 0.771 22 S N -1.643 114.074 115.700 0.028 0.000 2.507 22 S HA -0.069 4.408 4.470 0.012 0.000 0.235 22 S C 1.657 176.274 174.600 0.029 0.000 0.988 22 S CA 0.716 58.931 58.200 0.026 0.000 0.944 22 S CB -1.049 62.164 63.200 0.022 0.000 0.762 22 S HN -0.033 nan 8.310 nan 0.000 0.526 23 L N 1.239 122.484 121.223 0.036 0.000 2.240 23 L HA 0.323 4.671 4.340 0.012 0.000 0.211 23 L C 1.269 178.166 176.870 0.045 0.000 1.106 23 L CA 0.885 55.749 54.840 0.039 0.000 0.793 23 L CB -1.047 41.041 42.059 0.048 0.000 0.927 23 L HN 0.343 nan 8.230 nan 0.000 0.446 24 K N -0.147 120.284 120.400 0.053 0.000 2.484 24 K HA 0.205 4.532 4.320 0.012 0.000 0.280 24 K C 1.126 177.751 176.600 0.042 0.000 1.013 24 K CA 0.908 57.232 56.287 0.062 0.000 1.029 24 K CB 0.041 32.580 32.500 0.065 0.000 0.902 24 K HN 0.336 nan 8.250 nan 0.000 0.481 25 G N 2.961 111.782 108.800 0.035 0.000 2.179 25 G HA2 -0.262 3.705 3.960 0.012 0.000 0.260 25 G HA3 -0.262 3.705 3.960 0.012 0.000 0.260 25 G C -0.475 174.438 174.900 0.022 0.000 0.977 25 G CA 0.755 45.868 45.100 0.022 0.000 0.641 25 G HN 0.612 nan 8.290 nan 0.000 0.533 26 K N -0.331 120.081 120.400 0.020 0.000 2.400 26 K HA 0.605 4.932 4.320 0.012 0.000 0.246 26 K C -3.296 173.306 176.600 0.003 0.000 0.995 26 K CA -2.428 53.869 56.287 0.017 0.000 0.840 26 K CB 1.977 34.485 32.500 0.013 0.000 1.293 26 K HN -0.071 nan 8.250 nan 0.000 0.445 27 P HA 0.051 nan 4.420 nan 0.000 0.263 27 P C -0.888 176.363 177.300 -0.081 0.000 1.195 27 P CA -0.109 62.971 63.100 -0.034 0.000 0.762 27 P CB 0.468 32.143 31.700 -0.041 0.000 0.799 28 V N 5.311 125.170 119.914 -0.092 0.000 2.588 28 V HA 0.360 4.487 4.120 0.012 0.000 0.304 28 V C -0.186 175.814 176.094 -0.158 0.000 1.042 28 V CA -0.623 61.614 62.300 -0.104 0.000 0.877 28 V CB 2.537 34.354 31.823 -0.010 0.000 0.996 28 V HN 0.158 nan 8.190 nan 0.000 0.425 29 V N 5.219 124.974 119.914 -0.265 0.000 2.444 29 V HA 0.469 4.596 4.120 0.012 0.000 0.294 29 V C -0.273 175.759 176.094 -0.103 0.000 1.022 29 V CA -0.716 61.427 62.300 -0.262 0.000 0.850 29 V CB 1.968 33.441 31.823 -0.584 0.000 0.992 29 V HN 0.578 nan 8.190 nan 0.000 0.426 30 V N 4.043 123.944 119.914 -0.022 0.000 2.383 30 V HA 0.370 4.497 4.120 0.012 0.000 0.275 30 V C 0.057 176.169 176.094 0.030 0.000 1.036 30 V CA -0.184 62.151 62.300 0.058 0.000 0.889 30 V CB 1.186 33.074 31.823 0.107 0.000 0.985 30 V HN 1.019 nan 8.190 nan 0.000 0.459 31 C N 4.449 123.745 119.300 -0.006 0.000 2.493 31 C HA 0.638 5.106 4.460 0.012 0.000 0.326 31 C C 0.239 175.092 174.990 -0.229 0.000 1.200 31 C CA -0.858 58.016 59.018 -0.241 0.000 1.739 31 C CB 1.649 28.973 27.740 -0.694 0.000 2.300 31 C HN 0.591 nan 8.230 nan 0.000 0.500 32 V N 3.121 122.888 119.914 -0.245 0.000 2.288 32 V HA 0.280 4.407 4.120 0.012 0.000 0.266 32 V C -0.417 175.549 176.094 -0.214 0.000 1.048 32 V CA -0.027 62.202 62.300 -0.119 0.000 0.842 32 V CB -0.571 31.240 31.823 -0.021 0.000 1.064 32 V HN 0.660 nan 8.190 nan 0.000 0.472 33 F N 2.758 122.715 119.950 0.012 0.000 2.429 33 F HA 0.283 4.820 4.527 0.017 0.000 0.348 33 F C 1.531 177.309 175.800 -0.036 0.000 1.109 33 F CA 0.150 58.132 58.000 -0.030 0.000 1.232 33 F CB 1.543 40.529 39.000 -0.025 0.000 1.157 33 F HN 0.534 nan 8.300 nan 0.000 0.564 34 S N 0.007 115.760 115.700 0.088 0.000 2.578 34 S HA 0.450 4.927 4.470 0.012 0.000 0.228 34 S C 1.335 175.946 174.600 0.019 0.000 1.022 34 S CA 0.179 58.394 58.200 0.026 0.000 0.967 34 S CB 0.546 63.726 63.200 -0.033 0.000 0.914 34 S HN 1.194 nan 8.310 nan 0.000 0.515 35 G N 2.789 111.598 108.800 0.014 0.000 2.399 35 G HA2 -0.319 3.648 3.960 0.012 0.000 0.216 35 G HA3 -0.319 3.648 3.960 0.012 0.000 0.216 35 G C 1.192 176.090 174.900 -0.002 0.000 1.096 35 G CA 0.158 45.269 45.100 0.019 0.000 0.650 35 G HN 0.326 nan 8.290 nan 0.000 0.512 36 R N 0.316 120.797 120.500 -0.031 0.000 2.191 36 R HA -0.123 4.225 4.340 0.012 0.000 0.248 36 R C 1.511 177.909 176.300 0.164 0.000 1.127 36 R CA 2.457 58.578 56.100 0.036 0.000 0.943 36 R CB -0.767 29.535 30.300 0.003 0.000 0.891 36 R HN 0.976 nan 8.270 nan 0.000 0.439 37 F N -2.917 117.057 119.950 0.040 0.000 3.090 37 F HA 0.367 4.902 4.527 0.014 0.000 0.324 37 F C -0.656 175.169 175.800 0.041 0.000 1.189 37 F CA -1.376 56.642 58.000 0.031 0.000 0.907 37 F CB 0.681 39.693 39.000 0.020 0.000 1.445 37 F HN -0.246 nan 8.300 nan 0.000 0.500 38 E N 1.286 121.662 120.200 0.295 0.000 2.491 38 E HA 0.028 4.385 4.350 0.012 0.000 0.250 38 E C -0.729 175.926 176.600 0.092 0.000 1.061 38 E CA 0.952 57.444 56.400 0.154 0.000 0.942 38 E CB -0.308 29.493 29.700 0.168 0.000 0.957 38 E HN 0.655 nan 8.360 nan 0.000 0.480 39 D N 2.110 122.527 120.400 0.027 0.000 2.981 39 D HA -0.165 4.483 4.640 0.012 0.000 0.223 39 D C -0.456 175.768 176.300 -0.125 0.000 1.151 39 D CA 1.286 55.341 54.000 0.091 0.000 0.827 39 D CB -1.573 39.273 40.800 0.075 0.000 1.101 39 D HN 0.471 nan 8.370 nan 0.000 0.426 40 S N -0.718 114.706 115.700 -0.460 0.000 2.565 40 S HA 0.649 5.127 4.470 0.012 0.000 0.276 40 S C 0.889 175.328 174.600 -0.268 0.000 1.326 40 S CA 0.555 58.348 58.200 -0.679 0.000 1.045 40 S CB 2.484 64.955 63.200 -1.215 0.000 0.918 40 S HN 0.965 nan 8.310 nan 0.000 0.505 41 G N 0.775 109.447 108.800 -0.212 0.000 2.293 41 G HA2 0.521 4.488 3.960 0.012 0.000 0.282 41 G HA3 0.521 4.488 3.960 0.012 0.000 0.282 41 G C -0.893 173.923 174.900 -0.140 0.000 1.299 41 G CA -0.313 44.694 45.100 -0.155 0.000 1.018 41 G HN 1.720 nan 8.290 nan 0.000 0.478 42 A N -1.407 121.328 122.820 -0.141 0.000 2.469 42 A HA 0.873 5.200 4.320 0.012 0.000 0.299 42 A C -0.311 177.205 177.584 -0.113 0.000 1.098 42 A CA -0.227 51.753 52.037 -0.096 0.000 0.737 42 A CB 1.818 20.787 19.000 -0.051 0.000 1.312 42 A HN 1.835 nan 8.150 nan 0.000 0.414 43 V N 1.579 121.453 119.914 -0.067 0.000 2.555 43 V HA 0.377 4.505 4.120 0.012 0.000 0.286 43 V C 1.378 177.452 176.094 -0.034 0.000 1.044 43 V CA 0.764 63.035 62.300 -0.049 0.000 1.026 43 V CB 0.859 32.670 31.823 -0.020 0.000 0.981 43 V HN 1.181 nan 8.190 nan 0.000 0.480 44 A N 4.080 126.893 122.820 -0.011 0.000 1.887 44 A HA 0.294 4.621 4.320 0.012 0.000 0.212 44 A C 1.069 178.614 177.584 -0.066 0.000 1.198 44 A CA 1.397 53.441 52.037 0.011 0.000 0.628 44 A CB 0.247 19.342 19.000 0.159 0.000 0.847 44 A HN 0.776 nan 8.150 nan 0.000 0.449 45 T N -3.649 110.870 114.554 -0.058 0.000 2.663 45 T HA 0.552 4.909 4.350 0.012 0.000 0.305 45 T C -1.875 172.785 174.700 -0.067 0.000 1.660 45 T CA 0.188 62.233 62.100 -0.092 0.000 0.976 45 T CB 1.068 69.847 68.868 -0.148 0.000 1.705 45 T HN 1.312 nan 8.240 nan 0.000 0.494 46 A N 1.934 124.705 122.820 -0.082 0.000 2.587 46 A HA 0.769 5.096 4.320 0.012 0.000 0.293 46 A C -0.620 176.908 177.584 -0.094 0.000 1.087 46 A CA -0.770 51.216 52.037 -0.086 0.000 0.692 46 A CB 1.310 20.241 19.000 -0.115 0.000 1.291 46 A HN 1.024 nan 8.150 nan 0.000 0.407 47 N N -0.214 118.435 118.700 -0.085 0.000 2.317 47 N HA 0.153 4.901 4.740 0.012 0.000 0.245 47 N C 0.308 175.645 175.510 -0.289 0.000 1.294 47 N CA 0.115 53.023 53.050 -0.237 0.000 0.924 47 N CB -0.117 38.221 38.487 -0.248 0.000 1.186 47 N HN 0.570 nan 8.380 nan 0.000 0.495 48 Y N -0.669 119.370 120.300 -0.435 0.000 2.274 48 Y HA -0.096 4.461 4.550 0.013 0.000 0.290 48 Y C 2.015 177.825 175.900 -0.151 0.000 1.145 48 Y CA 1.429 59.380 58.100 -0.249 0.000 1.203 48 Y CB -0.197 38.109 38.460 -0.256 0.000 0.984 48 Y HN 0.595 nan 8.280 nan 0.000 0.533 49 E N -0.026 120.170 120.200 -0.008 0.000 2.058 49 E HA -0.226 4.131 4.350 0.012 0.000 0.194 49 E C 2.392 179.060 176.600 0.113 0.000 0.997 49 E CA 1.468 57.895 56.400 0.045 0.000 0.801 49 E CB -0.525 29.199 29.700 0.040 0.000 0.746 49 E HN 0.416 nan 8.360 nan 0.000 0.450 50 A N 0.760 123.609 122.820 0.048 0.000 1.969 50 A HA -0.166 4.161 4.320 0.012 0.000 0.218 50 A C 1.993 179.617 177.584 0.067 0.000 1.169 50 A CA 1.367 53.452 52.037 0.080 0.000 0.635 50 A CB -0.340 18.632 19.000 -0.047 0.000 0.810 50 A HN 0.083 nan 8.150 nan 0.000 0.445 51 R N -0.215 120.251 120.500 -0.057 0.000 2.120 51 R HA -0.095 4.252 4.340 0.012 0.000 0.234 51 R C 2.027 178.273 176.300 -0.091 0.000 1.123 51 R CA 1.367 57.405 56.100 -0.103 0.000 0.975 51 R CB -0.282 29.875 30.300 -0.238 0.000 0.866 51 R HN 0.489 nan 8.270 nan 0.000 0.446 52 K N -0.041 120.283 120.400 -0.127 0.000 2.127 52 K HA -0.166 4.162 4.320 0.012 0.000 0.208 52 K C 1.166 177.500 176.600 -0.443 0.000 1.047 52 K CA 1.477 57.577 56.287 -0.313 0.000 0.927 52 K CB -0.100 32.124 32.500 -0.461 0.000 0.716 52 K HN 0.133 nan 8.250 nan 0.000 0.450 53 F N -0.691 119.245 119.950 -0.023 0.000 2.732 53 F HA 0.187 4.720 4.527 0.011 0.000 0.303 53 F C 1.365 177.159 175.800 -0.010 0.000 1.110 53 F CA 0.434 58.428 58.000 -0.011 0.000 1.355 53 F CB 0.850 39.848 39.000 -0.003 0.000 1.081 53 F HN 0.163 nan 8.300 nan 0.000 0.565 54 G N 0.054 108.896 108.800 0.071 0.000 2.176 54 G HA2 -0.235 3.732 3.960 0.012 0.000 0.232 54 G HA3 -0.235 3.732 3.960 0.012 0.000 0.232 54 G C -0.054 174.866 174.900 0.033 0.000 0.986 54 G CA -0.058 45.064 45.100 0.036 0.000 0.643 54 G HN 0.101 nan 8.290 nan 0.000 0.522 55 V N 2.307 122.247 119.914 0.044 0.000 2.432 55 V HA 0.637 4.764 4.120 0.012 0.000 0.271 55 V C 0.578 176.653 176.094 -0.033 0.000 1.046 55 V CA 0.837 63.151 62.300 0.023 0.000 0.945 55 V CB 1.056 32.898 31.823 0.031 0.000 0.992 55 V HN 0.738 nan 8.190 nan 0.000 0.471 56 K N 3.521 123.899 120.400 -0.036 0.000 2.571 56 K HA 0.811 5.138 4.320 0.012 0.000 0.289 56 K C -0.680 175.888 176.600 -0.053 0.000 1.028 56 K CA -0.937 55.310 56.287 -0.067 0.000 0.895 56 K CB 1.683 34.136 32.500 -0.079 0.000 1.534 56 K HN 0.580 nan 8.250 nan 0.000 0.421 57 A N 0.082 122.861 122.820 -0.067 0.000 2.567 57 A HA 0.398 4.725 4.320 0.012 0.000 0.240 57 A C 1.256 178.816 177.584 -0.040 0.000 1.053 57 A CA 1.497 53.499 52.037 -0.058 0.000 0.755 57 A CB -1.287 17.669 19.000 -0.073 0.000 0.978 57 A HN 1.480 nan 8.150 nan 0.000 0.507 58 G N 1.396 110.178 108.800 -0.031 0.000 2.313 58 G HA2 -0.217 3.751 3.960 0.012 0.000 0.215 58 G HA3 -0.217 3.751 3.960 0.012 0.000 0.215 58 G C 0.468 175.358 174.900 -0.017 0.000 1.023 58 G CA 0.129 45.216 45.100 -0.023 0.000 0.626 58 G HN 1.956 nan 8.290 nan 0.000 0.503 59 I N 1.036 121.598 120.570 -0.013 0.000 2.638 59 I HA 0.605 4.782 4.170 0.012 0.000 0.286 59 I C -1.896 174.217 176.117 -0.005 0.000 1.088 59 I CA -2.224 59.075 61.300 -0.003 0.000 1.397 59 I CB 0.891 38.896 38.000 0.008 0.000 1.414 59 I HN -0.001 nan 8.210 nan 0.000 0.566 60 P HA 0.139 nan 4.420 nan 0.000 0.268 60 P C 0.755 178.053 177.300 -0.004 0.000 1.205 60 P CA 0.053 63.149 63.100 -0.006 0.000 0.771 60 P CB 0.992 32.703 31.700 0.019 0.000 0.858 61 I N 2.287 122.832 120.570 -0.041 0.000 2.248 61 I HA -0.242 3.935 4.170 0.012 0.000 0.248 61 I C 2.307 178.403 176.117 -0.034 0.000 1.107 61 I CA 1.401 62.674 61.300 -0.045 0.000 1.373 61 I CB -0.456 37.459 38.000 -0.141 0.000 1.055 61 I HN 0.137 nan 8.210 nan 0.000 0.418 62 V N 0.277 120.190 119.914 -0.001 0.000 2.490 62 V HA -0.240 3.887 4.120 0.012 0.000 0.250 62 V C 2.526 178.634 176.094 0.025 0.000 1.061 62 V CA 1.714 64.030 62.300 0.027 0.000 1.064 62 V CB -0.568 31.321 31.823 0.110 0.000 0.670 62 V HN 0.438 nan 8.190 nan 0.000 0.461 63 E N 0.136 120.356 120.200 0.034 0.000 2.112 63 E HA -0.122 4.236 4.350 0.012 0.000 0.190 63 E C 2.356 178.987 176.600 0.052 0.000 0.979 63 E CA 1.228 57.651 56.400 0.038 0.000 0.814 63 E CB -0.085 29.637 29.700 0.036 0.000 0.762 63 E HN 0.530 nan 8.360 nan 0.000 0.460 64 A N 1.456 124.319 122.820 0.072 0.000 1.908 64 A HA -0.209 4.118 4.320 0.012 0.000 0.218 64 A C 2.079 179.757 177.584 0.156 0.000 1.181 64 A CA 1.728 53.850 52.037 0.142 0.000 0.627 64 A CB -0.353 18.794 19.000 0.245 0.000 0.818 64 A HN 0.114 nan 8.150 nan 0.000 0.445 65 K N -0.509 119.916 120.400 0.043 0.000 2.288 65 K HA -0.047 4.280 4.320 0.012 0.000 0.201 65 K C 1.969 178.575 176.600 0.010 0.000 1.048 65 K CA 1.159 57.425 56.287 -0.034 0.000 0.956 65 K CB -0.054 32.325 32.500 -0.202 0.000 0.746 65 K HN 0.434 nan 8.250 nan 0.000 0.461 66 K N 0.737 121.151 120.400 0.023 0.000 2.103 66 K HA -0.060 4.267 4.320 0.012 0.000 0.204 66 K C 1.972 178.594 176.600 0.036 0.000 1.052 66 K CA 1.282 57.584 56.287 0.025 0.000 0.945 66 K CB 0.052 32.568 32.500 0.027 0.000 0.722 66 K HN 0.275 nan 8.250 nan 0.000 0.443 67 I N -2.482 118.122 120.570 0.058 0.000 3.783 67 I HA 0.125 4.302 4.170 0.012 0.000 0.310 67 I C 0.677 176.828 176.117 0.056 0.000 1.274 67 I CA 0.305 61.648 61.300 0.073 0.000 1.294 67 I CB 0.484 38.543 38.000 0.099 0.000 1.051 67 I HN -0.069 nan 8.210 nan 0.000 0.435 68 L N 3.053 124.310 121.223 0.057 0.000 2.435 68 L HA 0.360 4.707 4.340 0.012 0.000 0.259 68 L C -1.999 174.928 176.870 0.095 0.000 1.563 68 L CA -0.841 54.002 54.840 0.005 0.000 0.789 68 L CB 1.292 43.381 42.059 0.051 0.000 0.989 68 L HN -0.113 nan 8.230 nan 0.000 0.522 69 P HA -0.123 nan 4.420 nan 0.000 0.220 69 P C 1.003 178.366 177.300 0.106 0.000 1.148 69 P CA 0.974 64.114 63.100 0.066 0.000 0.803 69 P CB 0.200 31.904 31.700 0.006 0.000 0.782 70 N N 0.582 119.293 118.700 0.019 0.000 2.453 70 N HA -0.047 4.700 4.740 0.012 0.000 0.183 70 N C 0.617 176.153 175.510 0.044 0.000 1.041 70 N CA 0.326 53.379 53.050 0.005 0.000 0.900 70 N CB -0.655 37.789 38.487 -0.072 0.000 0.961 70 N HN 0.004 nan 8.380 nan 0.000 0.443 71 A N -0.088 122.769 122.820 0.062 0.000 2.386 71 A HA 0.345 4.672 4.320 0.012 0.000 0.246 71 A C -0.068 177.519 177.584 0.005 0.000 1.089 71 A CA -0.442 51.566 52.037 -0.048 0.000 0.790 71 A CB 0.401 19.250 19.000 -0.251 0.000 1.042 71 A HN 0.022 nan 8.150 nan 0.000 0.497 72 V N 1.464 121.337 119.914 -0.068 0.000 2.405 72 V HA 0.129 4.256 4.120 0.012 0.000 0.264 72 V C -0.845 175.194 176.094 -0.091 0.000 1.048 72 V CA 0.276 62.580 62.300 0.005 0.000 0.966 72 V CB -0.785 31.046 31.823 0.014 0.000 1.015 72 V HN 0.611 nan 8.190 nan 0.000 0.477 73 Y N 5.720 126.076 120.300 0.093 0.000 2.367 73 Y HA 0.589 5.146 4.550 0.011 0.000 0.342 73 Y C 0.178 176.200 175.900 0.203 0.000 0.979 73 Y CA -0.347 57.840 58.100 0.145 0.000 1.161 73 Y CB 1.066 39.642 38.460 0.193 0.000 1.155 73 Y HN 0.454 nan 8.280 nan 0.000 0.503 74 L N 6.627 128.017 121.223 0.279 0.000 2.346 74 L HA 0.540 4.887 4.340 0.012 0.000 0.274 74 L C -2.408 174.681 176.870 0.366 0.000 1.007 74 L CA -2.490 52.514 54.840 0.272 0.000 0.818 74 L CB 2.228 44.387 42.059 0.166 0.000 1.284 74 L HN 0.384 nan 8.230 nan 0.000 0.424 75 P HA 0.017 nan 4.420 nan 0.000 0.271 75 P C -0.592 176.856 177.300 0.247 0.000 1.216 75 P CA -0.305 63.050 63.100 0.425 0.000 0.771 75 P CB 0.784 32.651 31.700 0.279 0.000 0.864 76 M N 4.366 124.096 119.600 0.218 0.000 2.246 76 M HA 0.037 4.524 4.480 0.012 0.000 0.350 76 M C 0.313 176.644 176.300 0.051 0.000 1.406 76 M CA 0.502 55.930 55.300 0.213 0.000 1.089 76 M CB 0.034 32.760 32.600 0.210 0.000 1.782 76 M HN 0.239 nan 8.290 nan 0.000 0.457 77 R N 4.216 124.617 120.500 -0.165 0.000 3.301 77 R HA 0.110 4.457 4.340 0.012 0.000 0.286 77 R C 0.597 176.325 176.300 -0.953 0.000 1.386 77 R CA -0.320 55.479 56.100 -0.502 0.000 1.607 77 R CB 0.409 30.426 30.300 -0.472 0.000 1.305 77 R HN 0.720 nan 8.270 nan 0.000 0.637 78 K N 1.725 121.825 120.400 -0.500 0.000 2.059 78 K HA -0.247 4.080 4.320 0.012 0.000 0.212 78 K C 1.053 177.451 176.600 -0.337 0.000 1.050 78 K CA 2.105 58.170 56.287 -0.370 0.000 0.927 78 K CB 0.302 32.749 32.500 -0.088 0.000 0.714 78 K HN 0.292 nan 8.250 nan 0.000 0.447 79 E N -0.161 119.888 120.200 -0.251 0.000 2.086 79 E HA -0.212 4.146 4.350 0.012 0.000 0.200 79 E C 1.958 178.445 176.600 -0.187 0.000 1.012 79 E CA 1.729 58.036 56.400 -0.154 0.000 0.812 79 E CB -0.628 28.997 29.700 -0.124 0.000 0.743 79 E HN 0.128 nan 8.360 nan 0.000 0.453 80 V N 0.449 120.151 119.914 -0.354 0.000 2.358 80 V HA -0.252 3.875 4.120 0.012 0.000 0.246 80 V C 1.898 177.873 176.094 -0.198 0.000 1.047 80 V CA 1.780 63.900 62.300 -0.300 0.000 1.035 80 V CB -0.726 30.871 31.823 -0.378 0.000 0.658 80 V HN 0.240 nan 8.190 nan 0.000 0.452 81 Y N 0.261 120.459 120.300 -0.169 0.000 2.242 81 Y HA -0.165 4.390 4.550 0.009 0.000 0.291 81 Y C 2.583 178.560 175.900 0.128 0.000 1.137 81 Y CA 1.104 59.102 58.100 -0.171 0.000 1.181 81 Y CB -1.087 37.093 38.460 -0.467 0.000 0.989 81 Y HN 0.258 nan 8.280 nan 0.000 0.527 82 Q N 0.813 120.726 119.800 0.190 0.000 2.119 82 Q HA -0.182 4.166 4.340 0.012 0.000 0.201 82 Q C 1.964 178.067 176.000 0.173 0.000 0.972 82 Q CA 1.751 57.679 55.803 0.209 0.000 0.847 82 Q CB -0.251 28.567 28.738 0.133 0.000 0.903 82 Q HN 0.575 nan 8.270 nan 0.000 0.433 83 Q N -1.002 118.862 119.800 0.106 0.000 2.030 83 Q HA -0.138 4.209 4.340 0.012 0.000 0.204 83 Q C 2.109 178.182 176.000 0.122 0.000 0.986 83 Q CA 1.978 57.832 55.803 0.085 0.000 0.843 83 Q CB -0.185 28.575 28.738 0.035 0.000 0.904 83 Q HN 0.255 nan 8.270 nan 0.000 0.420 84 V N 0.229 120.241 119.914 0.162 0.000 2.287 84 V HA -0.293 3.834 4.120 0.012 0.000 0.248 84 V C 2.330 178.582 176.094 0.263 0.000 1.053 84 V CA 1.915 64.335 62.300 0.199 0.000 1.027 84 V CB -0.785 31.178 31.823 0.233 0.000 0.646 84 V HN 0.393 nan 8.190 nan 0.000 0.447 85 S N -0.252 115.704 115.700 0.427 0.000 2.353 85 S HA -0.243 4.235 4.470 0.012 0.000 0.222 85 S C 2.254 176.985 174.600 0.219 0.000 1.035 85 S CA 2.262 60.691 58.200 0.382 0.000 1.025 85 S CB -0.383 63.068 63.200 0.418 0.000 0.902 85 S HN 0.631 nan 8.310 nan 0.000 0.440 86 S N 1.443 117.247 115.700 0.173 0.000 2.370 86 S HA -0.085 4.392 4.470 0.012 0.000 0.226 86 S C 1.983 176.634 174.600 0.085 0.000 1.033 86 S CA 1.227 59.496 58.200 0.115 0.000 1.011 86 S CB -0.390 62.866 63.200 0.094 0.000 0.852 86 S HN 0.530 nan 8.310 nan 0.000 0.457 87 R N 0.584 121.129 120.500 0.074 0.000 2.073 87 R HA -0.024 4.323 4.340 0.012 0.000 0.234 87 R C 2.266 178.583 176.300 0.027 0.000 1.134 87 R CA 1.466 57.592 56.100 0.043 0.000 0.952 87 R CB -0.637 29.683 30.300 0.032 0.000 0.850 87 R HN 0.414 nan 8.270 nan 0.000 0.433 88 I N 0.630 121.202 120.570 0.004 0.000 2.179 88 I HA -0.287 3.890 4.170 0.012 0.000 0.242 88 I C 2.387 178.535 176.117 0.051 0.000 1.088 88 I CA 1.096 62.365 61.300 -0.052 0.000 1.357 88 I CB -0.261 37.547 38.000 -0.320 0.000 1.051 88 I HN 0.128 nan 8.210 nan 0.000 0.409 89 M N 0.362 120.030 119.600 0.114 0.000 2.202 89 M HA -0.180 4.307 4.480 0.012 0.000 0.262 89 M C 1.875 178.226 176.300 0.085 0.000 1.063 89 M CA 1.619 56.989 55.300 0.117 0.000 1.097 89 M CB -1.558 31.108 32.600 0.110 0.000 1.382 89 M HN 0.289 nan 8.290 nan 0.000 0.413 90 N N 0.590 119.331 118.700 0.068 0.000 2.270 90 N HA -0.006 4.741 4.740 0.012 0.000 0.181 90 N C 1.900 177.443 175.510 0.055 0.000 1.016 90 N CA 0.896 53.978 53.050 0.053 0.000 0.870 90 N CB -0.363 38.147 38.487 0.039 0.000 0.979 90 N HN 0.384 nan 8.380 nan 0.000 0.431 91 L N 0.460 121.722 121.223 0.064 0.000 2.017 91 L HA -0.105 4.243 4.340 0.012 0.000 0.208 91 L C 2.141 179.127 176.870 0.193 0.000 1.073 91 L CA 0.903 55.801 54.840 0.097 0.000 0.745 91 L CB -0.556 41.555 42.059 0.087 0.000 0.894 91 L HN 0.111 nan 8.230 nan 0.000 0.432 92 L N -0.526 120.804 121.223 0.178 0.000 2.083 92 L HA -0.206 4.142 4.340 0.012 0.000 0.209 92 L C 2.793 179.791 176.870 0.214 0.000 1.083 92 L CA 1.184 56.157 54.840 0.223 0.000 0.752 92 L CB -0.517 41.613 42.059 0.118 0.000 0.899 92 L HN 0.203 nan 8.230 nan 0.000 0.433 93 R N 0.168 120.743 120.500 0.125 0.000 2.139 93 R HA -0.186 4.162 4.340 0.012 0.000 0.243 93 R C 1.977 178.308 176.300 0.051 0.000 1.145 93 R CA 1.364 57.514 56.100 0.082 0.000 0.976 93 R CB -0.292 30.040 30.300 0.053 0.000 0.866 93 R HN 0.506 nan 8.270 nan 0.000 0.449 94 E N -0.692 119.513 120.200 0.009 0.000 2.418 94 E HA -0.161 4.197 4.350 0.012 0.000 0.197 94 E C 0.837 177.277 176.600 -0.267 0.000 1.026 94 E CA 0.839 57.151 56.400 -0.148 0.000 0.862 94 E CB 0.117 29.668 29.700 -0.248 0.000 0.799 94 E HN 0.519 nan 8.360 nan 0.000 0.518 95 Y N -0.183 120.127 120.300 0.016 0.000 2.497 95 Y HA 0.203 4.760 4.550 0.012 0.000 0.265 95 Y C 0.754 176.669 175.900 0.026 0.000 1.111 95 Y CA -0.020 58.092 58.100 0.019 0.000 1.288 95 Y CB 1.188 39.658 38.460 0.017 0.000 1.082 95 Y HN -0.208 nan 8.280 nan 0.000 0.536 96 S N -0.825 114.965 115.700 0.150 0.000 2.583 96 S HA 0.201 4.679 4.470 0.012 0.000 0.294 96 S C -0.290 174.358 174.600 0.079 0.000 1.121 96 S CA -0.688 57.575 58.200 0.105 0.000 0.910 96 S CB 0.647 63.918 63.200 0.120 0.000 1.102 96 S HN 0.202 nan 8.310 nan 0.000 0.451 97 E N 2.476 122.710 120.200 0.057 0.000 2.208 97 E HA 0.078 4.436 4.350 0.012 0.000 0.193 97 E C 0.005 176.637 176.600 0.054 0.000 0.988 97 E CA 0.772 57.200 56.400 0.047 0.000 0.828 97 E CB 0.023 29.742 29.700 0.033 0.000 0.763 97 E HN 0.448 nan 8.360 nan 0.000 0.478 98 K N 1.290 121.727 120.400 0.062 0.000 2.150 98 K HA 0.302 4.629 4.320 0.012 0.000 0.261 98 K C -0.660 175.994 176.600 0.090 0.000 1.127 98 K CA -0.117 56.211 56.287 0.067 0.000 0.989 98 K CB 0.322 32.859 32.500 0.062 0.000 1.475 98 K HN 0.121 nan 8.250 nan 0.000 0.391 99 I N 0.711 121.335 120.570 0.090 0.000 2.608 99 I HA 0.263 4.440 4.170 0.012 0.000 0.295 99 I C -1.251 174.936 176.117 0.116 0.000 1.049 99 I CA -0.665 60.703 61.300 0.113 0.000 1.063 99 I CB 1.827 39.886 38.000 0.099 0.000 1.248 99 I HN 0.463 nan 8.210 nan 0.000 0.424 100 E N 8.297 128.596 120.200 0.166 0.000 2.267 100 E HA 0.314 4.671 4.350 0.012 0.000 0.248 100 E C -1.215 175.509 176.600 0.207 0.000 0.899 100 E CA -0.737 55.766 56.400 0.171 0.000 0.764 100 E CB 1.032 30.831 29.700 0.165 0.000 1.227 100 E HN 0.518 nan 8.360 nan 0.000 0.421 101 I N 4.117 124.762 120.570 0.125 0.000 2.494 101 I HA 0.070 4.247 4.170 0.012 0.000 0.289 101 I C 1.003 177.184 176.117 0.107 0.000 1.106 101 I CA 0.308 61.660 61.300 0.085 0.000 1.369 101 I CB 0.544 38.578 38.000 0.056 0.000 1.410 101 I HN 0.629 nan 8.210 nan 0.000 0.523 102 A N 5.393 128.286 122.820 0.121 0.000 2.169 102 A HA 0.249 4.577 4.320 0.012 0.000 0.210 102 A C 0.926 178.553 177.584 0.071 0.000 1.168 102 A CA 0.756 52.888 52.037 0.158 0.000 0.813 102 A CB 0.211 19.420 19.000 0.349 0.000 0.861 102 A HN 0.797 nan 8.150 nan 0.000 0.481 103 S N -2.526 113.173 115.700 -0.002 0.000 2.683 103 S HA 0.341 4.818 4.470 0.012 0.000 0.269 103 S C 0.478 175.042 174.600 -0.060 0.000 1.165 103 S CA 0.120 58.309 58.200 -0.019 0.000 0.840 103 S CB -0.254 62.925 63.200 -0.034 0.000 1.169 103 S HN 0.350 nan 8.310 nan 0.000 0.490 104 I N 1.226 121.795 120.570 -0.001 0.000 2.657 104 I HA -0.094 4.084 4.170 0.012 0.000 0.261 104 I C 0.822 176.823 176.117 -0.193 0.000 1.212 104 I CA 2.264 63.598 61.300 0.058 0.000 1.453 104 I CB -0.118 38.056 38.000 0.290 0.000 1.092 104 I HN 0.790 nan 8.210 nan 0.000 0.452 105 D N -0.844 119.262 120.400 -0.491 0.000 2.651 105 D HA 0.131 4.778 4.640 0.012 0.000 0.280 105 D C -0.186 175.238 176.300 -1.460 0.000 1.496 105 D CA -0.200 53.025 54.000 -1.293 0.000 0.792 105 D CB 0.005 40.209 40.800 -0.995 0.000 1.144 105 D HN 0.278 nan 8.370 nan 0.000 0.470 106 E N -0.008 119.675 120.200 -0.861 0.000 2.292 106 E HA 0.726 5.083 4.350 0.012 0.000 0.272 106 E C -1.494 174.824 176.600 -0.471 0.000 0.881 106 E CA -1.044 54.938 56.400 -0.697 0.000 0.754 106 E CB 2.455 31.990 29.700 -0.275 0.000 1.201 106 E HN 0.250 nan 8.360 nan 0.000 0.425 107 A N 2.621 125.117 122.820 -0.541 0.000 2.547 107 A HA 0.607 4.934 4.320 0.012 0.000 0.297 107 A C -1.968 175.492 177.584 -0.206 0.000 1.056 107 A CA -0.595 51.320 52.037 -0.204 0.000 0.688 107 A CB 0.777 19.719 19.000 -0.097 0.000 1.282 107 A HN 0.553 nan 8.150 nan 0.000 0.400 108 Y N 0.998 121.372 120.300 0.122 0.000 2.342 108 Y HA 0.615 5.163 4.550 -0.003 0.000 0.334 108 Y C -0.330 175.638 175.900 0.114 0.000 1.067 108 Y CA -0.673 57.542 58.100 0.191 0.000 1.128 108 Y CB 1.655 40.245 38.460 0.216 0.000 1.200 108 Y HN 0.462 nan 8.280 nan 0.000 0.464 109 L N 3.353 124.724 121.223 0.247 0.000 2.341 109 L HA 0.305 4.653 4.340 0.012 0.000 0.278 109 L C -0.528 176.448 176.870 0.177 0.000 1.005 109 L CA -0.847 54.099 54.840 0.176 0.000 0.818 109 L CB 1.389 43.522 42.059 0.122 0.000 1.259 109 L HN 0.549 nan 8.230 nan 0.000 0.418 110 D N 3.483 123.969 120.400 0.143 0.000 2.365 110 D HA 0.235 4.882 4.640 0.012 0.000 0.237 110 D C 0.634 176.993 176.300 0.097 0.000 1.190 110 D CA -0.113 53.957 54.000 0.117 0.000 0.867 110 D CB 0.722 41.576 40.800 0.090 0.000 1.050 110 D HN 0.529 nan 8.370 nan 0.000 0.491 111 I N 0.506 121.134 120.570 0.096 0.000 3.927 111 I HA 0.170 4.348 4.170 0.012 0.000 0.332 111 I C 1.184 177.334 176.117 0.055 0.000 1.485 111 I CA -0.529 60.820 61.300 0.081 0.000 1.131 111 I CB 0.357 38.411 38.000 0.090 0.000 1.092 111 I HN -0.027 nan 8.210 nan 0.000 0.410 112 S N 1.559 117.285 115.700 0.045 0.000 2.402 112 S HA -0.165 4.313 4.470 0.012 0.000 0.233 112 S C 1.286 175.894 174.600 0.012 0.000 1.030 112 S CA 1.805 60.015 58.200 0.018 0.000 1.003 112 S CB -0.282 62.928 63.200 0.017 0.000 0.813 112 S HN 0.594 nan 8.310 nan 0.000 0.477 113 D N 0.006 120.421 120.400 0.024 0.000 2.349 113 D HA 0.097 4.744 4.640 0.012 0.000 0.214 113 D C 1.331 177.647 176.300 0.027 0.000 1.063 113 D CA 0.311 54.324 54.000 0.020 0.000 0.847 113 D CB 0.257 41.070 40.800 0.021 0.000 0.933 113 D HN 0.230 nan 8.370 nan 0.000 0.513 114 K N 0.247 120.669 120.400 0.037 0.000 2.335 114 K HA 0.125 4.452 4.320 0.012 0.000 0.195 114 K C 0.926 177.553 176.600 0.044 0.000 1.058 114 K CA 0.322 56.638 56.287 0.048 0.000 0.988 114 K CB 1.236 33.780 32.500 0.073 0.000 0.880 114 K HN 0.088 nan 8.250 nan 0.000 0.513 115 V N -1.931 118.004 119.914 0.034 0.000 2.925 115 V HA 0.462 4.589 4.120 0.012 0.000 0.311 115 V C 0.658 176.752 176.094 -0.001 0.000 1.104 115 V CA -1.045 61.271 62.300 0.027 0.000 0.954 115 V CB 2.428 34.276 31.823 0.043 0.000 1.022 115 V HN -0.103 nan 8.190 nan 0.000 0.427 116 R N 1.157 121.654 120.500 -0.004 0.000 2.161 116 R HA 0.213 4.560 4.340 0.012 0.000 0.213 116 R C -0.063 176.201 176.300 -0.059 0.000 1.055 116 R CA 1.473 57.559 56.100 -0.024 0.000 0.996 116 R CB 0.083 30.377 30.300 -0.010 0.000 0.901 116 R HN 1.040 nan 8.270 nan 0.000 0.456 117 D N -4.049 116.314 120.400 -0.061 0.000 2.713 117 D HA -0.026 4.621 4.640 0.012 0.000 0.306 117 D C -0.074 176.192 176.300 -0.057 0.000 1.299 117 D CA -0.743 53.191 54.000 -0.111 0.000 0.823 117 D CB -0.186 40.589 40.800 -0.041 0.000 1.353 117 D HN -0.281 nan 8.370 nan 0.000 0.447 118 Y N -0.013 120.315 120.300 0.047 0.000 2.293 118 Y HA 0.040 4.597 4.550 0.011 0.000 0.291 118 Y C 2.626 178.579 175.900 0.089 0.000 1.137 118 Y CA 1.510 59.651 58.100 0.068 0.000 1.202 118 Y CB -0.303 38.190 38.460 0.054 0.000 0.990 118 Y HN 0.463 nan 8.280 nan 0.000 0.537 119 R N 0.667 121.288 120.500 0.202 0.000 2.073 119 R HA -0.182 4.165 4.340 0.012 0.000 0.234 119 R C 1.945 178.337 176.300 0.153 0.000 1.134 119 R CA 2.003 58.180 56.100 0.128 0.000 0.952 119 R CB -0.197 30.141 30.300 0.063 0.000 0.850 119 R HN 0.374 nan 8.270 nan 0.000 0.433 120 E N -0.179 120.092 120.200 0.119 0.000 2.106 120 E HA -0.162 4.195 4.350 0.012 0.000 0.192 120 E C 1.956 178.634 176.600 0.130 0.000 0.984 120 E CA 0.974 57.437 56.400 0.106 0.000 0.806 120 E CB -0.080 29.660 29.700 0.067 0.000 0.750 120 E HN 0.491 nan 8.360 nan 0.000 0.458 121 A N 0.838 123.751 122.820 0.156 0.000 1.908 121 A HA -0.232 4.095 4.320 0.012 0.000 0.218 121 A C 2.000 179.686 177.584 0.170 0.000 1.181 121 A CA 1.380 53.517 52.037 0.167 0.000 0.627 121 A CB -0.802 18.342 19.000 0.239 0.000 0.818 121 A HN 0.397 nan 8.150 nan 0.000 0.445 122 Y N 1.160 121.515 120.300 0.091 0.000 2.145 122 Y HA -0.227 4.331 4.550 0.013 0.000 0.286 122 Y C 2.441 178.359 175.900 0.031 0.000 1.145 122 Y CA 2.085 60.218 58.100 0.056 0.000 1.148 122 Y CB -0.172 38.320 38.460 0.053 0.000 0.981 122 Y HN 0.345 nan 8.280 nan 0.000 0.507 123 N N 0.383 119.231 118.700 0.247 0.000 2.104 123 N HA -0.218 4.530 4.740 0.012 0.000 0.190 123 N C 1.827 177.363 175.510 0.044 0.000 1.024 123 N CA 1.609 54.743 53.050 0.140 0.000 0.853 123 N CB -0.510 38.052 38.487 0.126 0.000 1.008 123 N HN 0.364 nan 8.380 nan 0.000 0.424 124 L N 1.274 122.520 121.223 0.038 0.000 2.083 124 L HA -0.018 4.329 4.340 0.012 0.000 0.209 124 L C 2.245 179.040 176.870 -0.125 0.000 1.083 124 L CA 1.550 56.384 54.840 -0.010 0.000 0.752 124 L CB -0.945 41.133 42.059 0.031 0.000 0.899 124 L HN 0.096 nan 8.230 nan 0.000 0.433 125 G N -0.588 108.132 108.800 -0.134 0.000 2.440 125 G HA2 -0.250 3.717 3.960 0.012 0.000 0.218 125 G HA3 -0.250 3.717 3.960 0.012 0.000 0.218 125 G C 1.585 176.349 174.900 -0.228 0.000 1.154 125 G CA 1.139 46.113 45.100 -0.210 0.000 0.767 125 G HN 0.420 nan 8.290 nan 0.000 0.552 126 L N -0.041 121.058 121.223 -0.207 0.000 2.056 126 L HA -0.025 4.322 4.340 0.012 0.000 0.207 126 L C 2.881 179.690 176.870 -0.101 0.000 1.078 126 L CA 1.152 55.904 54.840 -0.146 0.000 0.749 126 L CB -0.427 41.582 42.059 -0.084 0.000 0.901 126 L HN 0.274 nan 8.230 nan 0.000 0.433 127 E N 0.333 120.485 120.200 -0.080 0.000 2.085 127 E HA -0.243 4.115 4.350 0.012 0.000 0.194 127 E C 2.257 178.785 176.600 -0.119 0.000 0.994 127 E CA 1.352 57.729 56.400 -0.040 0.000 0.801 127 E CB -0.135 29.593 29.700 0.047 0.000 0.743 127 E HN 0.468 nan 8.360 nan 0.000 0.453 128 I N 1.025 121.403 120.570 -0.320 0.000 2.179 128 I HA -0.287 3.890 4.170 0.012 0.000 0.242 128 I C 2.269 178.259 176.117 -0.213 0.000 1.088 128 I CA 1.252 62.284 61.300 -0.447 0.000 1.357 128 I CB -0.127 37.519 38.000 -0.589 0.000 1.051 128 I HN -0.000 nan 8.210 nan 0.000 0.409 129 K N 0.533 120.827 120.400 -0.176 0.000 2.032 129 K HA -0.185 4.143 4.320 0.012 0.000 0.209 129 K C 1.931 178.479 176.600 -0.086 0.000 1.048 129 K CA 1.634 57.846 56.287 -0.125 0.000 0.927 129 K CB -0.249 32.181 32.500 -0.118 0.000 0.712 129 K HN 0.255 nan 8.250 nan 0.000 0.441 130 N N 1.050 119.710 118.700 -0.066 0.000 2.120 130 N HA -0.169 4.578 4.740 0.012 0.000 0.188 130 N C 1.637 177.136 175.510 -0.018 0.000 1.024 130 N CA 1.210 54.241 53.050 -0.032 0.000 0.852 130 N CB -0.190 38.289 38.487 -0.013 0.000 1.003 130 N HN 0.054 nan 8.380 nan 0.000 0.424 131 K N 1.216 121.614 120.400 -0.003 0.000 2.026 131 K HA 0.064 4.392 4.320 0.012 0.000 0.208 131 K C 1.907 178.505 176.600 -0.004 0.000 1.048 131 K CA 0.924 57.230 56.287 0.033 0.000 0.929 131 K CB -0.429 32.148 32.500 0.128 0.000 0.713 131 K HN 0.140 nan 8.250 nan 0.000 0.439 132 I N 0.280 120.823 120.570 -0.045 0.000 2.226 132 I HA -0.231 3.947 4.170 0.012 0.000 0.245 132 I C 2.123 178.189 176.117 -0.084 0.000 1.100 132 I CA 0.702 61.949 61.300 -0.089 0.000 1.374 132 I CB -0.268 37.634 38.000 -0.162 0.000 1.057 132 I HN 0.162 nan 8.210 nan 0.000 0.413 133 L N 0.893 122.074 121.223 -0.069 0.000 2.079 133 L HA -0.225 4.123 4.340 0.012 0.000 0.210 133 L C 2.316 179.167 176.870 -0.031 0.000 1.081 133 L CA 1.912 56.721 54.840 -0.051 0.000 0.752 133 L CB -0.510 41.525 42.059 -0.040 0.000 0.896 133 L HN 0.208 nan 8.230 nan 0.000 0.433 134 E N -0.838 119.349 120.200 -0.021 0.000 2.028 134 E HA -0.191 4.166 4.350 0.012 0.000 0.191 134 E C 2.107 178.701 176.600 -0.011 0.000 0.988 134 E CA 1.276 57.670 56.400 -0.010 0.000 0.799 134 E CB -0.083 29.618 29.700 0.001 0.000 0.755 134 E HN 0.376 nan 8.360 nan 0.000 0.447 135 K N 0.243 120.635 120.400 -0.014 0.000 2.103 135 K HA -0.052 4.276 4.320 0.012 0.000 0.204 135 K C 1.501 178.089 176.600 -0.020 0.000 1.052 135 K CA 0.895 57.174 56.287 -0.013 0.000 0.945 135 K CB 0.248 32.743 32.500 -0.009 0.000 0.722 135 K HN 0.094 nan 8.250 nan 0.000 0.443 136 E N -0.084 120.094 120.200 -0.037 0.000 2.572 136 E HA 0.059 4.416 4.350 0.012 0.000 0.220 136 E C -0.202 176.377 176.600 -0.035 0.000 0.945 136 E CA -0.062 56.314 56.400 -0.039 0.000 1.070 136 E CB 0.763 30.424 29.700 -0.065 0.000 1.090 136 E HN -0.006 nan 8.360 nan 0.000 0.506 137 K N 0.830 121.209 120.400 -0.035 0.000 3.069 137 K HA -0.165 4.162 4.320 0.012 0.000 0.267 137 K C -0.158 176.419 176.600 -0.039 0.000 1.082 137 K CA 0.548 56.818 56.287 -0.028 0.000 0.782 137 K CB -1.475 31.018 32.500 -0.012 0.000 1.230 137 K HN 0.183 nan 8.250 nan 0.000 0.488 138 I N 1.655 122.183 120.570 -0.069 0.000 2.354 138 I HA 0.111 4.289 4.170 0.012 0.000 0.292 138 I C 1.219 177.275 176.117 -0.103 0.000 0.989 138 I CA -0.382 60.862 61.300 -0.093 0.000 1.188 138 I CB 1.563 39.482 38.000 -0.135 0.000 1.342 138 I HN 0.107 nan 8.210 nan 0.000 0.457 139 T N 4.562 119.071 114.554 -0.075 0.000 2.897 139 T HA 0.653 5.011 4.350 0.012 0.000 0.294 139 T C -0.056 174.615 174.700 -0.048 0.000 1.004 139 T CA -0.542 61.526 62.100 -0.052 0.000 1.106 139 T CB 1.615 70.480 68.868 -0.006 0.000 0.949 139 T HN 0.491 nan 8.240 nan 0.000 0.520 140 V N -0.389 119.500 119.914 -0.042 0.000 3.130 140 V HA 0.848 4.976 4.120 0.012 0.000 0.310 140 V C -0.473 175.606 176.094 -0.025 0.000 1.158 140 V CA -0.910 61.387 62.300 -0.004 0.000 1.029 140 V CB 1.906 33.732 31.823 0.005 0.000 1.057 140 V HN 1.014 nan 8.190 nan 0.000 0.436 141 T N 2.127 116.667 114.554 -0.024 0.000 2.794 141 T HA 0.674 5.031 4.350 0.012 0.000 0.280 141 T C -0.515 174.141 174.700 -0.073 0.000 0.987 141 T CA -0.314 61.765 62.100 -0.035 0.000 0.993 141 T CB 1.434 70.307 68.868 0.007 0.000 0.939 141 T HN 0.749 nan 8.240 nan 0.000 0.449 142 V N 2.776 122.647 119.914 -0.072 0.000 2.398 142 V HA 0.740 4.867 4.120 0.012 0.000 0.286 142 V C 0.632 176.727 176.094 0.002 0.000 1.026 142 V CA -0.606 61.650 62.300 -0.073 0.000 0.868 142 V CB 1.674 33.420 31.823 -0.128 0.000 0.982 142 V HN 1.030 nan 8.190 nan 0.000 0.443 143 G N 4.803 113.661 108.800 0.097 0.000 2.415 143 G HA2 0.778 4.746 3.960 0.012 0.000 0.327 143 G HA3 0.778 4.746 3.960 0.012 0.000 0.327 143 G C -1.117 173.870 174.900 0.146 0.000 1.182 143 G CA -0.469 44.715 45.100 0.140 0.000 0.924 143 G HN 0.598 nan 8.290 nan 0.000 0.470 144 I N 1.463 122.101 120.570 0.114 0.000 2.478 144 I HA 0.559 4.736 4.170 0.012 0.000 0.287 144 I C -0.005 176.183 176.117 0.120 0.000 1.042 144 I CA -0.363 61.026 61.300 0.148 0.000 1.067 144 I CB 2.204 40.295 38.000 0.152 0.000 1.233 144 I HN 0.587 nan 8.210 nan 0.000 0.431 145 S N 3.550 119.384 115.700 0.223 0.000 2.873 145 S HA 0.319 4.796 4.470 0.012 0.000 0.303 145 S C 0.316 175.124 174.600 0.347 0.000 1.222 145 S CA -0.594 57.738 58.200 0.221 0.000 0.923 145 S CB 1.247 64.549 63.200 0.170 0.000 1.286 145 S HN 0.728 nan 8.310 nan 0.000 0.571 146 K N 0.313 120.888 120.400 0.292 0.000 2.365 146 K HA 0.126 4.453 4.320 0.012 0.000 0.197 146 K C 0.266 176.998 176.600 0.219 0.000 1.042 146 K CA 0.882 57.315 56.287 0.244 0.000 0.987 146 K CB -0.425 32.180 32.500 0.175 0.000 0.779 146 K HN 0.489 nan 8.250 nan 0.000 0.484 147 N N -0.624 118.236 118.700 0.267 0.000 3.039 147 N HA 0.142 4.889 4.740 0.012 0.000 0.257 147 N C -0.329 175.349 175.510 0.280 0.000 1.497 147 N CA -1.072 52.156 53.050 0.296 0.000 0.861 147 N CB 0.987 39.731 38.487 0.428 0.000 1.479 147 N HN -0.246 nan 8.380 nan 0.000 0.547 148 K N -0.487 120.071 120.400 0.265 0.000 2.097 148 K HA -0.020 4.307 4.320 0.012 0.000 0.206 148 K C 1.362 178.008 176.600 0.078 0.000 1.049 148 K CA 1.491 57.873 56.287 0.159 0.000 0.933 148 K CB -0.345 32.049 32.500 -0.176 0.000 0.717 148 K HN 0.321 nan 8.250 nan 0.000 0.442 149 V N 0.713 120.557 119.914 -0.116 0.000 2.307 149 V HA -0.201 3.927 4.120 0.012 0.000 0.245 149 V C 1.960 177.849 176.094 -0.342 0.000 1.045 149 V CA 1.679 63.770 62.300 -0.349 0.000 1.024 149 V CB -0.507 30.899 31.823 -0.695 0.000 0.651 149 V HN 0.138 nan 8.190 nan 0.000 0.449 150 F N 0.625 120.516 119.950 -0.097 0.000 2.325 150 F HA 0.042 4.581 4.527 0.019 0.000 0.299 150 F C 2.349 178.130 175.800 -0.031 0.000 1.090 150 F CA 0.987 58.951 58.000 -0.061 0.000 1.392 150 F CB -0.711 38.268 39.000 -0.035 0.000 1.053 150 F HN 0.071 nan 8.300 nan 0.000 0.521 151 A N -0.102 122.810 122.820 0.153 0.000 1.930 151 A HA -0.202 4.125 4.320 0.012 0.000 0.217 151 A C 2.276 179.834 177.584 -0.042 0.000 1.175 151 A CA 1.669 53.783 52.037 0.128 0.000 0.627 151 A CB -0.594 18.548 19.000 0.236 0.000 0.815 151 A HN 0.333 nan 8.150 nan 0.000 0.443 152 K N -0.204 120.005 120.400 -0.319 0.000 2.062 152 K HA -0.032 4.296 4.320 0.012 0.000 0.205 152 K C 1.787 178.218 176.600 -0.283 0.000 1.051 152 K CA 1.337 57.193 56.287 -0.717 0.000 0.941 152 K CB -0.293 31.708 32.500 -0.832 0.000 0.719 152 K HN 0.475 nan 8.250 nan 0.000 0.440 153 I N 1.326 121.778 120.570 -0.197 0.000 2.286 153 I HA -0.269 3.909 4.170 0.012 0.000 0.248 153 I C 2.504 178.615 176.117 -0.009 0.000 1.115 153 I CA 1.160 62.394 61.300 -0.109 0.000 1.392 153 I CB -0.388 37.522 38.000 -0.149 0.000 1.065 153 I HN 0.255 nan 8.210 nan 0.000 0.418 154 A N 0.853 123.694 122.820 0.034 0.000 1.908 154 A HA -0.219 4.109 4.320 0.012 0.000 0.218 154 A C 2.557 180.182 177.584 0.068 0.000 1.181 154 A CA 2.056 54.130 52.037 0.061 0.000 0.627 154 A CB -0.881 18.165 19.000 0.076 0.000 0.818 154 A HN 0.443 nan 8.150 nan 0.000 0.445 155 A N -0.110 122.774 122.820 0.106 0.000 1.933 155 A HA -0.171 4.156 4.320 0.012 0.000 0.218 155 A C 1.740 179.384 177.584 0.100 0.000 1.175 155 A CA 1.862 53.986 52.037 0.145 0.000 0.628 155 A CB -0.592 18.613 19.000 0.343 0.000 0.814 155 A HN 0.468 nan 8.150 nan 0.000 0.444 156 D N -0.274 120.166 120.400 0.067 0.000 2.123 156 D HA -0.158 4.490 4.640 0.012 0.000 0.196 156 D C 1.931 178.258 176.300 0.044 0.000 0.992 156 D CA 1.456 55.485 54.000 0.049 0.000 0.833 156 D CB -0.359 40.446 40.800 0.008 0.000 0.954 156 D HN 0.506 nan 8.370 nan 0.000 0.455 157 M N -0.054 119.568 119.600 0.036 0.000 2.319 157 M HA -0.029 4.459 4.480 0.012 0.000 0.265 157 M C 1.910 178.229 176.300 0.031 0.000 1.068 157 M CA 1.089 56.407 55.300 0.031 0.000 1.118 157 M CB 0.142 32.760 32.600 0.030 0.000 1.395 157 M HN -0.038 nan 8.290 nan 0.000 0.435 158 A N -0.418 122.423 122.820 0.036 0.000 2.220 158 A HA 0.116 4.444 4.320 0.012 0.000 0.211 158 A C 0.692 178.284 177.584 0.012 0.000 1.176 158 A CA -0.077 51.974 52.037 0.024 0.000 0.834 158 A CB -0.053 18.962 19.000 0.025 0.000 0.868 158 A HN 0.232 nan 8.150 nan 0.000 0.488 159 K N 1.687 122.107 120.400 0.033 0.000 2.489 159 K HA 0.191 4.518 4.320 0.012 0.000 0.278 159 K C -2.294 174.279 176.600 -0.046 0.000 1.000 159 K CA -0.844 55.465 56.287 0.037 0.000 1.012 159 K CB 0.391 32.964 32.500 0.122 0.000 0.903 159 K HN 0.312 nan 8.250 nan 0.000 0.485 160 P HA 0.130 nan 4.420 nan 0.000 0.283 160 P C -0.741 176.504 177.300 -0.093 0.000 1.271 160 P CA -0.522 62.481 63.100 -0.161 0.000 0.841 160 P CB 0.596 32.018 31.700 -0.462 0.000 1.122 161 N N -1.134 117.548 118.700 -0.030 0.000 2.716 161 N HA -0.142 4.605 4.740 0.012 0.000 0.250 161 N C -0.055 175.433 175.510 -0.037 0.000 1.033 161 N CA 1.244 54.278 53.050 -0.027 0.000 0.727 161 N CB -1.337 37.137 38.487 -0.022 0.000 0.950 161 N HN 0.764 nan 8.380 nan 0.000 0.541 162 G N -0.381 108.399 108.800 -0.033 0.000 2.735 162 G HA2 0.782 4.750 3.960 0.012 0.000 0.301 162 G HA3 0.782 4.750 3.960 0.012 0.000 0.301 162 G C -0.761 174.108 174.900 -0.053 0.000 1.279 162 G CA -0.554 44.528 45.100 -0.031 0.000 1.019 162 G HN 0.421 nan 8.290 nan 0.000 0.497 163 I N -0.539 119.997 120.570 -0.055 0.000 2.692 163 I HA 0.694 4.871 4.170 0.012 0.000 0.293 163 I C -1.675 174.434 176.117 -0.014 0.000 1.200 163 I CA -0.997 60.235 61.300 -0.113 0.000 1.036 163 I CB 2.303 40.107 38.000 -0.326 0.000 1.258 163 I HN 0.529 nan 8.210 nan 0.000 0.421 164 K N 6.057 126.464 120.400 0.012 0.000 2.535 164 K HA 0.601 4.928 4.320 0.012 0.000 0.251 164 K C -2.252 174.389 176.600 0.069 0.000 0.942 164 K CA -0.483 55.852 56.287 0.079 0.000 0.798 164 K CB 2.128 34.660 32.500 0.054 0.000 1.267 164 K HN 0.324 nan 8.250 nan 0.000 0.434 165 V N 5.655 125.616 119.914 0.078 0.000 2.427 165 V HA 0.490 4.617 4.120 0.012 0.000 0.286 165 V C -0.065 175.950 176.094 -0.132 0.000 1.034 165 V CA -0.640 61.624 62.300 -0.061 0.000 0.893 165 V CB 1.254 33.013 31.823 -0.106 0.000 0.982 165 V HN 0.706 nan 8.190 nan 0.000 0.452 166 I N 5.355 125.819 120.570 -0.177 0.000 2.337 166 I HA 0.280 4.457 4.170 0.012 0.000 0.285 166 I C 0.070 175.998 176.117 -0.316 0.000 1.041 166 I CA -0.574 60.627 61.300 -0.165 0.000 1.199 166 I CB 1.117 39.095 38.000 -0.037 0.000 1.370 166 I HN 0.744 nan 8.210 nan 0.000 0.470 167 D N 3.737 123.940 120.400 -0.328 0.000 2.433 167 D HA 0.041 4.688 4.640 0.012 0.000 0.255 167 D C 0.630 176.855 176.300 -0.125 0.000 1.226 167 D CA -0.291 53.522 54.000 -0.312 0.000 1.015 167 D CB 0.807 41.491 40.800 -0.194 0.000 1.091 167 D HN 0.256 nan 8.370 nan 0.000 0.527 168 D N -0.775 119.623 120.400 -0.003 0.000 2.117 168 D HA -0.134 4.514 4.640 0.012 0.000 0.197 168 D C 1.703 177.957 176.300 -0.076 0.000 0.987 168 D CA 1.026 55.009 54.000 -0.029 0.000 0.829 168 D CB -0.004 40.812 40.800 0.025 0.000 0.961 168 D HN 0.408 nan 8.370 nan 0.000 0.460 169 E N 0.512 120.679 120.200 -0.055 0.000 2.110 169 E HA -0.169 4.188 4.350 0.012 0.000 0.193 169 E C 1.929 178.481 176.600 -0.080 0.000 0.988 169 E CA 0.603 56.968 56.400 -0.058 0.000 0.804 169 E CB -0.168 29.509 29.700 -0.037 0.000 0.745 169 E HN 0.514 nan 8.360 nan 0.000 0.458 170 E N 0.334 120.474 120.200 -0.099 0.000 2.216 170 E HA -0.073 4.284 4.350 0.012 0.000 0.192 170 E C 2.038 178.548 176.600 -0.150 0.000 0.988 170 E CA 0.296 56.637 56.400 -0.097 0.000 0.834 170 E CB 0.307 29.959 29.700 -0.081 0.000 0.772 170 E HN -0.041 nan 8.360 nan 0.000 0.479 171 V N 1.550 121.303 119.914 -0.268 0.000 2.282 171 V HA -0.316 3.811 4.120 0.012 0.000 0.249 171 V C 2.179 178.082 176.094 -0.319 0.000 1.057 171 V CA 2.119 64.100 62.300 -0.531 0.000 1.032 171 V CB -0.371 31.045 31.823 -0.678 0.000 0.645 171 V HN 0.248 nan 8.190 nan 0.000 0.447 172 K N -0.481 119.807 120.400 -0.186 0.000 2.057 172 K HA -0.203 4.125 4.320 0.012 0.000 0.207 172 K C 2.407 178.972 176.600 -0.059 0.000 1.049 172 K CA 1.546 57.772 56.287 -0.101 0.000 0.931 172 K CB -0.277 32.180 32.500 -0.071 0.000 0.714 172 K HN 0.303 nan 8.250 nan 0.000 0.440 173 R N 1.161 121.628 120.500 -0.054 0.000 2.081 173 R HA -0.106 4.241 4.340 0.012 0.000 0.235 173 R C 2.142 178.443 176.300 0.003 0.000 1.131 173 R CA 1.218 57.304 56.100 -0.024 0.000 0.960 173 R CB -0.179 30.108 30.300 -0.023 0.000 0.856 173 R HN 0.159 nan 8.270 nan 0.000 0.436 174 L N 0.298 121.531 121.223 0.018 0.000 2.109 174 L HA -0.129 4.218 4.340 0.012 0.000 0.207 174 L C 2.391 179.332 176.870 0.119 0.000 1.086 174 L CA 0.878 55.778 54.840 0.100 0.000 0.760 174 L CB -0.289 41.914 42.059 0.240 0.000 0.910 174 L HN 0.233 nan 8.230 nan 0.000 0.437 175 I N -0.304 120.325 120.570 0.097 0.000 2.208 175 I HA -0.329 3.849 4.170 0.012 0.000 0.245 175 I C 2.752 178.895 176.117 0.043 0.000 1.097 175 I CA 1.452 62.804 61.300 0.086 0.000 1.363 175 I CB -0.289 37.738 38.000 0.046 0.000 1.051 175 I HN 0.219 nan 8.210 nan 0.000 0.413 176 R N 0.211 120.726 120.500 0.024 0.000 2.073 176 R HA -0.081 4.266 4.340 0.012 0.000 0.229 176 R C 1.770 178.080 176.300 0.016 0.000 1.120 176 R CA 1.224 57.333 56.100 0.014 0.000 0.967 176 R CB -0.098 30.204 30.300 0.004 0.000 0.862 176 R HN 0.452 nan 8.270 nan 0.000 0.436 177 E N -0.143 120.070 120.200 0.021 0.000 2.465 177 E HA 0.057 4.415 4.350 0.012 0.000 0.209 177 E C -0.370 176.241 176.600 0.018 0.000 0.951 177 E CA -0.311 56.099 56.400 0.016 0.000 0.997 177 E CB 0.513 30.220 29.700 0.013 0.000 1.025 177 E HN -0.047 nan 8.360 nan 0.000 0.500 178 L N 2.921 124.162 121.223 0.029 0.000 2.418 178 L HA 0.077 4.424 4.340 0.012 0.000 0.274 178 L C -0.161 176.712 176.870 0.004 0.000 1.135 178 L CA -0.090 54.763 54.840 0.021 0.000 0.870 178 L CB 0.446 42.526 42.059 0.035 0.000 1.154 178 L HN -0.144 nan 8.230 nan 0.000 0.462 179 D N 3.972 124.370 120.400 -0.002 0.000 2.581 179 D HA -0.174 4.473 4.640 0.012 0.000 0.238 179 D C 1.293 177.583 176.300 -0.017 0.000 1.145 179 D CA 0.637 54.632 54.000 -0.008 0.000 0.866 179 D CB 0.507 41.301 40.800 -0.009 0.000 1.151 179 D HN 0.667 nan 8.370 nan 0.000 0.500 180 I N 3.866 124.427 120.570 -0.015 0.000 2.454 180 I HA -0.282 3.895 4.170 0.012 0.000 0.254 180 I C 2.105 178.207 176.117 -0.024 0.000 1.156 180 I CA 1.354 62.641 61.300 -0.022 0.000 1.433 180 I CB 0.045 38.037 38.000 -0.013 0.000 1.082 180 I HN 0.590 nan 8.210 nan 0.000 0.432 181 A N -0.009 122.799 122.820 -0.020 0.000 1.986 181 A HA -0.266 4.061 4.320 0.012 0.000 0.220 181 A C 1.713 179.280 177.584 -0.029 0.000 1.171 181 A CA 2.236 54.260 52.037 -0.021 0.000 0.640 181 A CB -0.589 18.401 19.000 -0.017 0.000 0.811 181 A HN 0.464 nan 8.150 nan 0.000 0.451 182 D N -0.832 119.546 120.400 -0.036 0.000 2.340 182 D HA 0.152 4.799 4.640 0.012 0.000 0.220 182 D C 0.155 176.407 176.300 -0.081 0.000 1.039 182 D CA 0.112 54.083 54.000 -0.049 0.000 0.866 182 D CB -0.005 40.772 40.800 -0.039 0.000 0.913 182 D HN 0.172 nan 8.370 nan 0.000 0.523 183 V N 2.749 122.612 119.914 -0.085 0.000 2.508 183 V HA 0.119 4.246 4.120 0.012 0.000 0.281 183 V C -1.969 174.084 176.094 -0.069 0.000 1.041 183 V CA -1.527 60.699 62.300 -0.123 0.000 1.016 183 V CB 0.833 32.586 31.823 -0.116 0.000 0.984 183 V HN -0.067 nan 8.190 nan 0.000 0.478 184 P HA 0.085 nan 4.420 nan 0.000 0.263 184 P C 1.020 178.319 177.300 -0.003 0.000 1.168 184 P CA 1.638 64.703 63.100 -0.057 0.000 0.759 184 P CB 0.344 31.990 31.700 -0.090 0.000 0.782 185 G N 2.543 111.310 108.800 -0.055 0.000 2.205 185 G HA2 -0.211 3.757 3.960 0.012 0.000 0.261 185 G HA3 -0.211 3.757 3.960 0.012 0.000 0.261 185 G C 0.074 174.947 174.900 -0.044 0.000 0.980 185 G CA -0.387 44.655 45.100 -0.095 0.000 0.632 185 G HN 0.496 nan 8.290 nan 0.000 0.533 186 I N 2.382 122.948 120.570 -0.007 0.000 2.337 186 I HA 0.562 4.740 4.170 0.012 0.000 0.285 186 I C 1.130 177.237 176.117 -0.017 0.000 1.041 186 I CA -0.308 60.991 61.300 -0.001 0.000 1.199 186 I CB 0.205 38.215 38.000 0.017 0.000 1.370 186 I HN 0.164 nan 8.210 nan 0.000 0.470 187 G N 4.895 113.682 108.800 -0.021 0.000 2.642 187 G HA2 0.270 4.237 3.960 0.012 0.000 0.291 187 G HA3 0.270 4.237 3.960 0.012 0.000 0.291 187 G C 0.757 175.646 174.900 -0.019 0.000 1.345 187 G CA -0.529 44.558 45.100 -0.023 0.000 1.043 187 G HN 0.581 nan 8.290 nan 0.000 0.528 188 N N -0.635 118.054 118.700 -0.019 0.000 2.061 188 N HA -0.170 4.577 4.740 0.012 0.000 0.193 188 N C 2.167 177.668 175.510 -0.015 0.000 1.030 188 N CA 1.156 54.196 53.050 -0.016 0.000 0.856 188 N CB -0.134 38.343 38.487 -0.016 0.000 1.023 188 N HN 0.252 nan 8.380 nan 0.000 0.424 189 I N 1.584 122.144 120.570 -0.017 0.000 2.179 189 I HA -0.178 4.000 4.170 0.012 0.000 0.242 189 I C 2.339 178.447 176.117 -0.016 0.000 1.088 189 I CA 1.462 62.752 61.300 -0.017 0.000 1.357 189 I CB -1.772 36.216 38.000 -0.019 0.000 1.051 189 I HN 0.120 nan 8.210 nan 0.000 0.409 190 T N 1.455 115.999 114.554 -0.017 0.000 2.788 190 T HA -0.078 4.279 4.350 0.012 0.000 0.268 190 T C 2.075 176.769 174.700 -0.010 0.000 1.044 190 T CA 1.452 63.544 62.100 -0.013 0.000 1.139 190 T CB -0.341 68.521 68.868 -0.010 0.000 0.867 190 T HN 0.443 nan 8.240 nan 0.000 0.454 191 A N 1.738 124.552 122.820 -0.010 0.000 1.902 191 A HA -0.128 4.199 4.320 0.012 0.000 0.217 191 A C 2.342 179.920 177.584 -0.009 0.000 1.181 191 A CA 1.240 53.271 52.037 -0.009 0.000 0.623 191 A CB -0.353 18.641 19.000 -0.011 0.000 0.818 191 A HN 0.304 nan 8.150 nan 0.000 0.443 192 E N 0.227 120.420 120.200 -0.011 0.000 2.106 192 E HA -0.132 4.226 4.350 0.012 0.000 0.192 192 E C 1.954 178.547 176.600 -0.011 0.000 0.984 192 E CA 1.083 57.476 56.400 -0.011 0.000 0.806 192 E CB -0.285 29.409 29.700 -0.011 0.000 0.750 192 E HN 0.657 nan 8.360 nan 0.000 0.458 193 K N 0.525 120.917 120.400 -0.013 0.000 2.057 193 K HA -0.070 4.257 4.320 0.012 0.000 0.207 193 K C 2.384 178.977 176.600 -0.013 0.000 1.049 193 K CA 0.852 57.130 56.287 -0.014 0.000 0.931 193 K CB -0.201 32.288 32.500 -0.017 0.000 0.714 193 K HN 0.082 nan 8.250 nan 0.000 0.440 194 L N 1.268 122.485 121.223 -0.010 0.000 2.046 194 L HA -0.187 4.161 4.340 0.012 0.000 0.208 194 L C 2.329 179.195 176.870 -0.007 0.000 1.077 194 L CA 1.208 56.043 54.840 -0.008 0.000 0.747 194 L CB -0.396 41.661 42.059 -0.004 0.000 0.896 194 L HN 0.121 nan 8.230 nan 0.000 0.432 195 K N 0.137 120.532 120.400 -0.007 0.000 2.218 195 K HA -0.184 4.143 4.320 0.012 0.000 0.205 195 K C 1.980 178.577 176.600 -0.006 0.000 1.046 195 K CA 1.050 57.333 56.287 -0.006 0.000 0.933 195 K CB -0.044 32.452 32.500 -0.007 0.000 0.728 195 K HN 0.254 nan 8.250 nan 0.000 0.454 196 K N 0.492 120.887 120.400 -0.008 0.000 2.243 196 K HA 0.019 4.346 4.320 0.012 0.000 0.201 196 K C 1.881 178.476 176.600 -0.008 0.000 1.051 196 K CA 0.641 56.923 56.287 -0.008 0.000 0.970 196 K CB 0.005 32.499 32.500 -0.010 0.000 0.755 196 K HN 0.184 nan 8.250 nan 0.000 0.465 197 L N 0.093 121.311 121.223 -0.008 0.000 2.591 197 L HA 0.113 4.461 4.340 0.012 0.000 0.228 197 L C 0.956 177.824 176.870 -0.003 0.000 1.133 197 L CA 0.389 55.224 54.840 -0.007 0.000 0.880 197 L CB -0.241 41.812 42.059 -0.010 0.000 1.033 197 L HN 0.381 nan 8.230 nan 0.000 0.450 198 G N 0.692 109.490 108.800 -0.003 0.000 2.179 198 G HA2 -0.287 3.681 3.960 0.012 0.000 0.260 198 G HA3 -0.287 3.681 3.960 0.012 0.000 0.260 198 G C 0.292 175.192 174.900 0.001 0.000 0.977 198 G CA -0.264 44.836 45.100 -0.001 0.000 0.641 198 G HN 0.291 nan 8.290 nan 0.000 0.533 199 I N 1.732 122.302 120.570 0.000 0.000 2.308 199 I HA 0.228 4.406 4.170 0.012 0.000 0.293 199 I C 0.865 176.982 176.117 -0.000 0.000 1.078 199 I CA -0.371 60.930 61.300 0.002 0.000 1.292 199 I CB 0.606 38.608 38.000 0.003 0.000 1.423 199 I HN 0.090 nan 8.210 nan 0.000 0.493 200 N N 4.939 123.639 118.700 0.000 0.000 2.397 200 N HA 0.134 4.882 4.740 0.012 0.000 0.190 200 N C 0.078 175.588 175.510 -0.001 0.000 1.099 200 N CA 0.184 53.234 53.050 -0.001 0.000 0.876 200 N CB 0.954 39.441 38.487 -0.001 0.000 1.143 200 N HN 0.449 nan 8.380 nan 0.000 0.468 201 K N 0.802 121.203 120.400 0.002 0.000 2.340 201 K HA 0.355 4.682 4.320 0.012 0.000 0.244 201 K C 1.162 177.765 176.600 0.005 0.000 0.973 201 K CA -0.630 55.660 56.287 0.004 0.000 0.828 201 K CB 2.023 34.528 32.500 0.008 0.000 1.226 201 K HN -0.154 nan 8.250 nan 0.000 0.437 202 L N 0.985 122.211 121.223 0.006 0.000 2.043 202 L HA -0.225 4.122 4.340 0.012 0.000 0.212 202 L C 2.272 179.151 176.870 0.013 0.000 1.075 202 L CA 1.254 56.096 54.840 0.004 0.000 0.752 202 L CB -0.257 41.811 42.059 0.015 0.000 0.891 202 L HN 0.424 nan 8.230 nan 0.000 0.432 203 V N 0.029 119.953 119.914 0.018 0.000 2.469 203 V HA -0.306 3.821 4.120 0.012 0.000 0.251 203 V C 1.867 177.971 176.094 0.016 0.000 1.064 203 V CA 2.135 64.445 62.300 0.017 0.000 1.066 203 V CB -0.394 31.437 31.823 0.014 0.000 0.667 203 V HN 0.499 nan 8.190 nan 0.000 0.461 204 D N 0.014 120.422 120.400 0.014 0.000 2.221 204 D HA -0.148 4.500 4.640 0.012 0.000 0.204 204 D C 2.261 178.573 176.300 0.020 0.000 0.982 204 D CA 1.790 55.798 54.000 0.014 0.000 0.857 204 D CB -0.439 40.367 40.800 0.010 0.000 0.934 204 D HN 0.710 nan 8.370 nan 0.000 0.475 205 T N -1.621 112.947 114.554 0.024 0.000 3.007 205 T HA -0.033 4.324 4.350 0.012 0.000 0.270 205 T C 2.082 176.812 174.700 0.051 0.000 1.107 205 T CA 0.383 62.505 62.100 0.038 0.000 1.118 205 T CB -0.355 68.537 68.868 0.040 0.000 0.889 205 T HN 0.158 nan 8.240 nan 0.000 0.506 206 L N 1.115 122.361 121.223 0.038 0.000 2.240 206 L HA 0.071 4.418 4.340 0.012 0.000 0.211 206 L C 2.585 179.477 176.870 0.037 0.000 1.106 206 L CA 0.998 55.860 54.840 0.037 0.000 0.793 206 L CB -0.330 41.743 42.059 0.024 0.000 0.927 206 L HN 0.352 nan 8.230 nan 0.000 0.446 207 S N -0.827 114.893 115.700 0.032 0.000 2.535 207 S HA 0.181 4.658 4.470 0.012 0.000 0.214 207 S C 0.681 175.302 174.600 0.034 0.000 0.980 207 S CA -0.226 57.991 58.200 0.028 0.000 0.907 207 S CB 0.189 63.401 63.200 0.019 0.000 0.790 207 S HN 0.208 nan 8.310 nan 0.000 0.510 208 I N 2.906 123.501 120.570 0.043 0.000 2.472 208 I HA 0.160 4.337 4.170 0.012 0.000 0.290 208 I C 0.389 176.546 176.117 0.067 0.000 1.016 208 I CA -0.785 60.540 61.300 0.042 0.000 1.348 208 I CB 1.074 39.093 38.000 0.031 0.000 1.417 208 I HN 0.177 nan 8.210 nan 0.000 0.521 209 E N 5.924 126.158 120.200 0.056 0.000 2.558 209 E HA -0.207 4.150 4.350 0.012 0.000 0.255 209 E C 0.147 176.809 176.600 0.103 0.000 0.968 209 E CA 0.131 56.578 56.400 0.078 0.000 0.939 209 E CB 0.473 30.201 29.700 0.047 0.000 0.921 209 E HN 0.651 nan 8.360 nan 0.000 0.477 210 F N 4.849 124.803 119.950 0.007 0.000 2.216 210 F HA -0.116 4.418 4.527 0.011 0.000 0.300 210 F C 1.189 176.994 175.800 0.009 0.000 1.085 210 F CA 1.778 59.783 58.000 0.009 0.000 1.326 210 F CB 0.165 39.171 39.000 0.010 0.000 1.027 210 F HN 0.584 nan 8.300 nan 0.000 0.497 211 D N -0.236 120.125 120.400 -0.064 0.000 2.289 211 D HA -0.079 4.569 4.640 0.012 0.000 0.207 211 D C 2.078 178.297 176.300 -0.136 0.000 0.966 211 D CA 0.704 54.614 54.000 -0.150 0.000 0.868 211 D CB -0.137 40.655 40.800 -0.013 0.000 0.943 211 D HN 0.269 nan 8.370 nan 0.000 0.514 212 K N -0.020 120.328 120.400 -0.086 0.000 2.155 212 K HA -0.046 4.281 4.320 0.012 0.000 0.203 212 K C 1.803 178.345 176.600 -0.097 0.000 1.052 212 K CA 0.445 56.691 56.287 -0.069 0.000 0.948 212 K CB 0.049 32.530 32.500 -0.031 0.000 0.728 212 K HN 0.020 nan 8.250 nan 0.000 0.448 213 L N 1.465 122.606 121.223 -0.136 0.000 2.072 213 L HA -0.067 4.280 4.340 0.012 0.000 0.205 213 L C 2.149 178.890 176.870 -0.214 0.000 1.079 213 L CA 1.694 56.447 54.840 -0.146 0.000 0.752 213 L CB -0.355 41.630 42.059 -0.124 0.000 0.906 213 L HN 0.043 nan 8.230 nan 0.000 0.436 214 K N -0.738 119.439 120.400 -0.371 0.000 2.026 214 K HA -0.126 4.201 4.320 0.012 0.000 0.208 214 K C 1.865 178.355 176.600 -0.184 0.000 1.048 214 K CA 1.425 57.499 56.287 -0.355 0.000 0.929 214 K CB -0.658 31.530 32.500 -0.520 0.000 0.713 214 K HN 0.446 nan 8.250 nan 0.000 0.439 215 G N 0.399 109.110 108.800 -0.148 0.000 2.586 215 G HA2 -0.195 3.772 3.960 0.012 0.000 0.215 215 G HA3 -0.195 3.772 3.960 0.012 0.000 0.215 215 G C 1.192 176.050 174.900 -0.070 0.000 1.128 215 G CA 0.775 45.821 45.100 -0.089 0.000 0.774 215 G HN 0.338 nan 8.290 nan 0.000 0.543 216 M N -0.012 119.541 119.600 -0.078 0.000 2.800 216 M HA 0.354 4.841 4.480 0.012 0.000 0.257 216 M C 1.829 178.099 176.300 -0.051 0.000 1.309 216 M CA 0.895 56.161 55.300 -0.056 0.000 1.202 216 M CB 0.299 32.869 32.600 -0.051 0.000 1.273 216 M HN 0.214 nan 8.290 nan 0.000 0.528 217 I N -2.705 117.828 120.570 -0.060 0.000 4.240 217 I HA 0.637 4.814 4.170 0.012 0.000 0.331 217 I C 0.600 176.688 176.117 -0.047 0.000 1.381 217 I CA -0.009 61.265 61.300 -0.044 0.000 1.136 217 I CB 0.126 38.109 38.000 -0.028 0.000 1.137 217 I HN 0.335 nan 8.210 nan 0.000 0.411 218 G N 2.193 110.952 108.800 -0.068 0.000 2.705 218 G HA2 -0.224 3.743 3.960 0.012 0.000 0.686 218 G HA3 -0.224 3.743 3.960 0.012 0.000 0.686 218 G C 0.146 175.008 174.900 -0.062 0.000 1.285 218 G CA 0.177 45.240 45.100 -0.061 0.000 0.800 218 G HN 0.466 nan 8.290 nan 0.000 0.611 219 E N 0.459 120.631 120.200 -0.046 0.000 2.033 219 E HA -0.182 4.175 4.350 0.012 0.000 0.199 219 E C 2.903 179.537 176.600 0.057 0.000 1.011 219 E CA 2.461 58.858 56.400 -0.005 0.000 0.815 219 E CB -0.249 29.472 29.700 0.035 0.000 0.755 219 E HN 1.180 nan 8.360 nan 0.000 0.451 220 A N 1.117 123.964 122.820 0.044 0.000 1.883 220 A HA -0.225 4.103 4.320 0.012 0.000 0.217 220 A C 2.105 179.747 177.584 0.096 0.000 1.186 220 A CA 1.806 53.880 52.037 0.062 0.000 0.624 220 A CB -0.435 18.574 19.000 0.015 0.000 0.822 220 A HN 0.151 nan 8.150 nan 0.000 0.444 221 K N -0.679 119.757 120.400 0.061 0.000 2.103 221 K HA 0.001 4.328 4.320 0.012 0.000 0.204 221 K C 2.345 179.044 176.600 0.164 0.000 1.052 221 K CA 0.912 57.263 56.287 0.107 0.000 0.945 221 K CB -0.273 32.252 32.500 0.041 0.000 0.722 221 K HN 0.455 nan 8.250 nan 0.000 0.443 222 A N 1.995 124.870 122.820 0.092 0.000 1.858 222 A HA -0.192 4.135 4.320 0.012 0.000 0.216 222 A C 1.963 179.692 177.584 0.241 0.000 1.190 222 A CA 1.488 53.579 52.037 0.091 0.000 0.617 222 A CB -0.333 18.598 19.000 -0.115 0.000 0.827 222 A HN 0.173 nan 8.150 nan 0.000 0.443 223 K N -1.701 118.876 120.400 0.295 0.000 2.074 223 K HA -0.221 4.106 4.320 0.012 0.000 0.209 223 K C 1.981 178.731 176.600 0.250 0.000 1.048 223 K CA 1.939 58.404 56.287 0.296 0.000 0.926 223 K CB -0.454 32.191 32.500 0.242 0.000 0.713 223 K HN 0.628 nan 8.250 nan 0.000 0.444 224 Y N 1.835 122.207 120.300 0.121 0.000 2.070 224 Y HA -0.233 4.331 4.550 0.023 0.000 0.280 224 Y C 1.912 177.872 175.900 0.100 0.000 1.148 224 Y CA 1.494 59.666 58.100 0.121 0.000 1.125 224 Y CB -0.498 38.008 38.460 0.076 0.000 0.975 224 Y HN -0.063 nan 8.280 nan 0.000 0.492 225 L N -0.316 120.916 121.223 0.014 0.000 2.046 225 L HA -0.254 4.093 4.340 0.012 0.000 0.208 225 L C 2.542 179.386 176.870 -0.044 0.000 1.077 225 L CA 1.625 56.402 54.840 -0.104 0.000 0.747 225 L CB -0.627 41.443 42.059 0.018 0.000 0.896 225 L HN 0.313 nan 8.230 nan 0.000 0.432 226 I N -1.014 119.589 120.570 0.055 0.000 2.226 226 I HA -0.314 3.863 4.170 0.012 0.000 0.245 226 I C 2.837 178.977 176.117 0.039 0.000 1.100 226 I CA 1.342 62.683 61.300 0.067 0.000 1.374 226 I CB -0.292 37.786 38.000 0.130 0.000 1.057 226 I HN 0.219 nan 8.210 nan 0.000 0.413 227 S N 0.879 116.608 115.700 0.049 0.000 2.382 227 S HA -0.138 4.339 4.470 0.012 0.000 0.228 227 S C 2.051 176.695 174.600 0.072 0.000 1.027 227 S CA 1.267 59.507 58.200 0.066 0.000 0.991 227 S CB -0.221 63.050 63.200 0.118 0.000 0.823 227 S HN 0.297 nan 8.310 nan 0.000 0.469 228 L N 0.798 122.012 121.223 -0.015 0.000 2.027 228 L HA -0.060 4.287 4.340 0.012 0.000 0.206 228 L C 2.889 179.792 176.870 0.055 0.000 1.074 228 L CA 1.324 56.148 54.840 -0.026 0.000 0.745 228 L CB -0.639 41.240 42.059 -0.300 0.000 0.898 228 L HN 0.404 nan 8.230 nan 0.000 0.433 229 A N -0.314 122.514 122.820 0.013 0.000 1.972 229 A HA -0.183 4.144 4.320 0.012 0.000 0.219 229 A C 2.281 179.884 177.584 0.032 0.000 1.169 229 A CA 1.259 53.315 52.037 0.032 0.000 0.635 229 A CB -0.450 18.561 19.000 0.019 0.000 0.810 229 A HN 0.322 nan 8.150 nan 0.000 0.446 230 R N -1.255 119.263 120.500 0.031 0.000 2.307 230 R HA -0.036 4.312 4.340 0.012 0.000 0.199 230 R C -0.009 176.305 176.300 0.024 0.000 1.000 230 R CA 0.647 56.761 56.100 0.022 0.000 1.023 230 R CB -0.013 30.297 30.300 0.018 0.000 0.908 230 R HN 0.447 nan 8.270 nan 0.000 0.473 231 D N 0.178 120.603 120.400 0.041 0.000 2.775 231 D HA -0.170 4.478 4.640 0.012 0.000 0.235 231 D C -0.074 176.256 176.300 0.051 0.000 1.120 231 D CA 0.986 55.005 54.000 0.032 0.000 0.708 231 D CB -1.032 39.758 40.800 -0.015 0.000 1.084 231 D HN 0.448 nan 8.370 nan 0.000 0.434 232 E N -1.261 118.988 120.200 0.082 0.000 2.508 232 E HA 0.048 4.405 4.350 0.012 0.000 0.217 232 E C 0.283 176.942 176.600 0.098 0.000 0.896 232 E CA -0.481 55.959 56.400 0.067 0.000 1.118 232 E CB 0.542 30.264 29.700 0.035 0.000 1.133 232 E HN 0.446 nan 8.360 nan 0.000 0.526 233 Y N 1.821 122.135 120.300 0.023 0.000 2.805 233 Y HA -0.056 4.500 4.550 0.009 0.000 0.331 233 Y C 0.232 176.157 175.900 0.043 0.000 1.241 233 Y CA 0.613 58.729 58.100 0.027 0.000 1.546 233 Y CB 0.311 38.776 38.460 0.008 0.000 1.248 233 Y HN -0.099 nan 8.280 nan 0.000 0.559 234 N N 3.838 122.319 118.700 -0.365 0.000 2.550 234 N HA 0.031 4.779 4.740 0.012 0.000 0.277 234 N C -1.707 173.611 175.510 -0.320 0.000 1.595 234 N CA -0.212 52.722 53.050 -0.193 0.000 0.888 234 N CB 0.088 38.530 38.487 -0.075 0.000 1.424 234 N HN 0.565 nan 8.380 nan 0.000 0.501 235 E N 1.560 121.376 120.200 -0.640 0.000 2.376 235 E HA 0.196 4.554 4.350 0.012 0.000 0.266 235 E C -2.062 174.441 176.600 -0.161 0.000 1.009 235 E CA -1.210 54.950 56.400 -0.400 0.000 0.902 235 E CB 0.564 29.997 29.700 -0.445 0.000 0.972 235 E HN 0.386 nan 8.360 nan 0.000 0.439 236 P HA 0.166 nan 4.420 nan 0.000 0.274 236 P C -0.106 177.171 177.300 -0.038 0.000 1.231 236 P CA -0.488 62.582 63.100 -0.050 0.000 0.790 236 P CB 0.637 32.315 31.700 -0.038 0.000 0.951 237 I N 3.000 123.566 120.570 -0.007 0.000 2.517 237 I HA 0.103 4.281 4.170 0.012 0.000 0.285 237 I C 1.319 177.446 176.117 0.016 0.000 1.106 237 I CA 0.546 61.851 61.300 0.010 0.000 1.402 237 I CB -0.290 37.750 38.000 0.067 0.000 1.399 237 I HN 0.376 nan 8.210 nan 0.000 0.535 238 R N 2.800 123.307 120.500 0.011 0.000 2.673 238 R HA 0.638 4.986 4.340 0.012 0.000 0.281 238 R C -0.807 175.514 176.300 0.034 0.000 0.991 238 R CA -0.826 55.285 56.100 0.018 0.000 0.896 238 R CB 0.699 31.001 30.300 0.004 0.000 1.201 238 R HN 0.355 nan 8.270 nan 0.000 0.457 239 T N 2.793 117.369 114.554 0.038 0.000 2.908 239 T HA 0.041 4.398 4.350 0.012 0.000 0.301 239 T C 0.167 174.892 174.700 0.043 0.000 1.019 239 T CA 0.094 62.221 62.100 0.045 0.000 1.152 239 T CB 0.156 69.048 68.868 0.039 0.000 0.966 239 T HN 0.295 nan 8.240 nan 0.000 0.540 240 R N 1.951 122.482 120.500 0.051 0.000 2.390 240 R HA 0.398 4.746 4.340 0.012 0.000 0.291 240 R C -0.691 175.640 176.300 0.052 0.000 1.070 240 R CA -0.474 55.657 56.100 0.050 0.000 1.014 240 R CB 0.799 31.135 30.300 0.059 0.000 1.007 240 R HN 0.360 nan 8.270 nan 0.000 0.466 241 V N 4.416 124.363 119.914 0.055 0.000 2.357 241 V HA 0.209 4.336 4.120 0.012 0.000 0.284 241 V C 0.237 176.388 176.094 0.094 0.000 1.018 241 V CA -0.926 61.416 62.300 0.070 0.000 0.841 241 V CB 1.291 33.154 31.823 0.067 0.000 0.991 241 V HN 0.616 nan 8.190 nan 0.000 0.437 242 R N 3.639 124.209 120.500 0.116 0.000 2.494 242 R HA 0.022 4.370 4.340 0.012 0.000 0.291 242 R C 0.935 177.398 176.300 0.273 0.000 0.953 242 R CA 0.882 57.088 56.100 0.176 0.000 1.098 242 R CB 0.092 30.490 30.300 0.163 0.000 0.911 242 R HN 0.675 nan 8.270 nan 0.000 0.407 243 K N 0.536 121.048 120.400 0.186 0.000 2.365 243 K HA 0.141 4.469 4.320 0.012 0.000 0.195 243 K C -0.193 176.322 176.600 -0.140 0.000 1.079 243 K CA 0.634 56.937 56.287 0.026 0.000 0.979 243 K CB 0.573 33.053 32.500 -0.033 0.000 0.929 243 K HN 0.712 nan 8.250 nan 0.000 0.523 244 S N 0.216 115.977 115.700 0.101 0.000 2.541 244 S HA 0.552 5.030 4.470 0.012 0.000 0.271 244 S C -0.932 173.849 174.600 0.301 0.000 1.133 244 S CA -1.013 57.261 58.200 0.124 0.000 0.876 244 S CB 1.775 64.972 63.200 -0.005 0.000 1.105 244 S HN -0.033 nan 8.310 nan 0.000 0.470 245 I N 1.804 122.608 120.570 0.390 0.000 2.478 245 I HA 0.716 4.893 4.170 0.012 0.000 0.287 245 I C 0.332 176.624 176.117 0.292 0.000 1.042 245 I CA -0.324 61.152 61.300 0.294 0.000 1.067 245 I CB 1.455 39.597 38.000 0.238 0.000 1.233 245 I HN 1.059 nan 8.210 nan 0.000 0.431 246 G N 4.853 113.777 108.800 0.207 0.000 2.695 246 G HA2 0.775 4.742 3.960 0.012 0.000 0.290 246 G HA3 0.775 4.742 3.960 0.012 0.000 0.290 246 G C -1.699 173.297 174.900 0.159 0.000 1.410 246 G CA -0.632 44.578 45.100 0.182 0.000 0.844 246 G HN 0.475 nan 8.290 nan 0.000 0.478 247 R N -0.637 119.950 120.500 0.145 0.000 2.584 247 R HA 0.716 5.064 4.340 0.012 0.000 0.276 247 R C -1.950 174.408 176.300 0.097 0.000 1.046 247 R CA -0.669 55.508 56.100 0.129 0.000 0.906 247 R CB 1.695 32.090 30.300 0.158 0.000 1.215 247 R HN 0.647 nan 8.270 nan 0.000 0.449 248 I N 4.895 125.513 120.570 0.079 0.000 2.569 248 I HA 0.622 4.799 4.170 0.012 0.000 0.290 248 I C -1.219 174.931 176.117 0.054 0.000 1.088 248 I CA -0.964 60.370 61.300 0.055 0.000 1.047 248 I CB 1.955 39.975 38.000 0.034 0.000 1.237 248 I HN 0.575 nan 8.210 nan 0.000 0.421 249 V N 2.391 122.332 119.914 0.046 0.000 2.769 249 V HA 0.648 4.775 4.120 0.012 0.000 0.312 249 V C -0.246 175.828 176.094 -0.034 0.000 1.061 249 V CA -0.371 61.959 62.300 0.049 0.000 0.931 249 V CB 1.583 33.486 31.823 0.133 0.000 1.010 249 V HN 0.698 nan 8.190 nan 0.000 0.433 250 T N 5.969 120.498 114.554 -0.042 0.000 2.771 250 T HA 0.529 4.887 4.350 0.012 0.000 0.291 250 T C 0.111 174.669 174.700 -0.236 0.000 0.954 250 T CA -0.226 61.808 62.100 -0.110 0.000 1.045 250 T CB 0.742 69.579 68.868 -0.052 0.000 0.917 250 T HN 0.713 nan 8.240 nan 0.000 0.484 251 M N 2.791 122.124 119.600 -0.445 0.000 2.241 251 M HA 0.265 4.752 4.480 0.012 0.000 0.335 251 M C 1.544 177.700 176.300 -0.240 0.000 1.122 251 M CA -0.625 54.211 55.300 -0.774 0.000 1.164 251 M CB 0.725 32.785 32.600 -0.900 0.000 1.459 251 M HN 0.453 nan 8.290 nan 0.000 0.461 252 K N 1.498 121.876 120.400 -0.037 0.000 2.009 252 K HA -0.101 4.227 4.320 0.012 0.000 0.210 252 K C 0.437 177.060 176.600 0.038 0.000 1.049 252 K CA 1.556 57.885 56.287 0.069 0.000 0.929 252 K CB 0.170 32.762 32.500 0.154 0.000 0.714 252 K HN 0.628 nan 8.250 nan 0.000 0.440 253 R N 0.240 120.755 120.500 0.025 0.000 2.750 253 R HA 0.361 4.708 4.340 0.012 0.000 0.281 253 R C -0.914 175.373 176.300 -0.021 0.000 0.972 253 R CA -0.958 55.153 56.100 0.018 0.000 0.912 253 R CB 0.669 30.992 30.300 0.039 0.000 1.187 253 R HN -0.168 nan 8.270 nan 0.000 0.464 254 N N 0.789 119.479 118.700 -0.016 0.000 2.407 254 N HA 0.039 4.786 4.740 0.012 0.000 0.250 254 N C -0.596 174.903 175.510 -0.018 0.000 1.236 254 N CA 0.429 53.462 53.050 -0.028 0.000 0.879 254 N CB 1.005 39.483 38.487 -0.015 0.000 1.088 254 N HN 0.656 nan 8.380 nan 0.000 0.450 255 S N 0.609 116.293 115.700 -0.025 0.000 2.596 255 S HA 0.531 5.008 4.470 0.012 0.000 0.270 255 S C -0.261 174.333 174.600 -0.011 0.000 1.155 255 S CA -0.749 57.446 58.200 -0.009 0.000 0.827 255 S CB 1.155 64.358 63.200 0.005 0.000 1.130 255 S HN 0.597 nan 8.310 nan 0.000 0.467 256 R N 0.963 121.461 120.500 -0.003 0.000 2.549 256 R HA 0.246 4.594 4.340 0.012 0.000 0.361 256 R C -0.168 176.133 176.300 0.002 0.000 0.969 256 R CA -0.119 55.979 56.100 -0.003 0.000 1.158 256 R CB 0.201 30.500 30.300 -0.002 0.000 1.456 256 R HN 0.667 nan 8.270 nan 0.000 0.540 257 N N 1.565 120.269 118.700 0.007 0.000 2.401 257 N HA -0.010 4.737 4.740 0.012 0.000 0.255 257 N C 1.100 176.614 175.510 0.007 0.000 1.110 257 N CA -0.256 52.800 53.050 0.011 0.000 0.949 257 N CB 0.798 39.296 38.487 0.017 0.000 1.110 257 N HN 0.023 nan 8.380 nan 0.000 0.490 258 L N 4.255 125.479 121.223 0.002 0.000 2.012 258 L HA -0.155 4.193 4.340 0.012 0.000 0.210 258 L C 1.935 178.790 176.870 -0.025 0.000 1.073 258 L CA 1.830 56.664 54.840 -0.010 0.000 0.748 258 L CB -0.374 41.685 42.059 0.000 0.000 0.891 258 L HN 0.647 nan 8.230 nan 0.000 0.431 259 E N -0.277 119.917 120.200 -0.010 0.000 2.110 259 E HA -0.275 4.082 4.350 0.012 0.000 0.193 259 E C 2.090 178.677 176.600 -0.021 0.000 0.988 259 E CA 1.384 57.775 56.400 -0.015 0.000 0.804 259 E CB -0.178 29.525 29.700 0.006 0.000 0.745 259 E HN 0.712 nan 8.360 nan 0.000 0.458 260 E N 0.363 120.567 120.200 0.007 0.000 2.107 260 E HA -0.098 4.259 4.350 0.012 0.000 0.191 260 E C 2.101 178.759 176.600 0.097 0.000 0.982 260 E CA 0.509 56.935 56.400 0.043 0.000 0.809 260 E CB 0.019 29.756 29.700 0.061 0.000 0.756 260 E HN 0.199 nan 8.360 nan 0.000 0.459 261 I N 0.560 121.166 120.570 0.061 0.000 2.500 261 I HA -0.180 3.998 4.170 0.012 0.000 0.252 261 I C 2.332 178.444 176.117 -0.008 0.000 1.142 261 I CA 0.681 62.036 61.300 0.092 0.000 1.451 261 I CB -0.072 37.934 38.000 0.009 0.000 1.093 261 I HN 0.009 nan 8.210 nan 0.000 0.430 262 K N 0.869 121.155 120.400 -0.190 0.000 2.032 262 K HA -0.171 4.156 4.320 0.012 0.000 0.209 262 K C -0.493 175.673 176.600 -0.724 0.000 1.048 262 K CA 1.782 57.726 56.287 -0.573 0.000 0.927 262 K CB -1.140 30.986 32.500 -0.624 0.000 0.712 262 K HN 0.223 nan 8.250 nan 0.000 0.441 263 P HA -0.175 nan 4.420 nan 0.000 0.216 263 P C 0.704 177.890 177.300 -0.190 0.000 1.150 263 P CA 1.321 64.273 63.100 -0.247 0.000 0.837 263 P CB -0.006 31.535 31.700 -0.266 0.000 0.786 264 Y N -1.163 119.073 120.300 -0.107 0.000 2.163 264 Y HA -0.121 4.436 4.550 0.012 0.000 0.288 264 Y C 2.297 178.166 175.900 -0.053 0.000 1.136 264 Y CA 0.829 58.898 58.100 -0.053 0.000 1.147 264 Y CB -1.379 37.052 38.460 -0.049 0.000 0.987 264 Y HN -0.135 nan 8.280 nan 0.000 0.509 265 L N -1.037 120.201 121.223 0.025 0.000 2.046 265 L HA -0.205 4.142 4.340 0.012 0.000 0.208 265 L C 1.948 178.861 176.870 0.072 0.000 1.077 265 L CA 1.744 56.578 54.840 -0.010 0.000 0.747 265 L CB -0.851 41.139 42.059 -0.115 0.000 0.896 265 L HN 0.050 nan 8.230 nan 0.000 0.432 266 F N 0.095 119.979 119.950 -0.110 0.000 2.146 266 F HA -0.111 4.423 4.527 0.011 0.000 0.298 266 F C 2.792 178.521 175.800 -0.119 0.000 1.096 266 F CA 1.422 59.247 58.000 -0.291 0.000 1.275 266 F CB -1.252 37.643 39.000 -0.175 0.000 1.008 266 F HN 0.155 nan 8.300 nan 0.000 0.480 267 R N 0.576 121.186 120.500 0.184 0.000 2.096 267 R HA -0.198 4.150 4.340 0.012 0.000 0.240 267 R C 2.331 178.720 176.300 0.149 0.000 1.139 267 R CA 1.687 57.872 56.100 0.142 0.000 0.952 267 R CB -0.512 29.848 30.300 0.100 0.000 0.854 267 R HN 0.205 nan 8.270 nan 0.000 0.436 268 A N 0.831 123.741 122.820 0.150 0.000 1.902 268 A HA -0.151 4.177 4.320 0.012 0.000 0.217 268 A C 2.177 179.899 177.584 0.230 0.000 1.181 268 A CA 1.566 53.704 52.037 0.168 0.000 0.623 268 A CB -0.506 18.579 19.000 0.141 0.000 0.818 268 A HN 0.395 nan 8.150 nan 0.000 0.443 269 I N -0.701 120.001 120.570 0.221 0.000 2.142 269 I HA -0.218 3.960 4.170 0.012 0.000 0.240 269 I C 2.591 178.910 176.117 0.337 0.000 1.078 269 I CA 1.306 62.806 61.300 0.333 0.000 1.343 269 I CB -0.380 37.693 38.000 0.122 0.000 1.046 269 I HN 0.257 nan 8.210 nan 0.000 0.405 270 E N 0.975 121.311 120.200 0.227 0.000 2.070 270 E HA -0.250 4.107 4.350 0.012 0.000 0.197 270 E C 2.063 178.815 176.600 0.253 0.000 1.004 270 E CA 1.508 58.053 56.400 0.240 0.000 0.805 270 E CB -0.282 29.537 29.700 0.198 0.000 0.744 270 E HN 0.542 nan 8.360 nan 0.000 0.451 271 E N 0.193 120.525 120.200 0.220 0.000 2.077 271 E HA -0.102 4.255 4.350 0.012 0.000 0.193 271 E C 2.265 179.022 176.600 0.261 0.000 0.989 271 E CA 0.961 57.489 56.400 0.213 0.000 0.800 271 E CB -0.116 29.680 29.700 0.160 0.000 0.746 271 E HN 0.054 nan 8.360 nan 0.000 0.452 272 S N 0.420 116.286 115.700 0.278 0.000 2.359 272 S HA -0.175 4.303 4.470 0.012 0.000 0.224 272 S C 1.801 176.450 174.600 0.082 0.000 1.035 272 S CA 1.126 59.478 58.200 0.252 0.000 1.018 272 S CB -0.377 63.104 63.200 0.469 0.000 0.876 272 S HN 0.309 nan 8.310 nan 0.000 0.448 273 Y N -0.084 120.231 120.300 0.025 0.000 2.274 273 Y HA -0.174 4.386 4.550 0.016 0.000 0.290 273 Y C 2.227 178.118 175.900 -0.014 0.000 1.145 273 Y CA 1.518 59.569 58.100 -0.081 0.000 1.203 273 Y CB -0.397 38.017 38.460 -0.077 0.000 0.984 273 Y HN 0.400 nan 8.280 nan 0.000 0.533 274 Y N 0.987 121.346 120.300 0.100 0.000 2.181 274 Y HA -0.227 4.329 4.550 0.009 0.000 0.288 274 Y C 1.948 177.845 175.900 -0.004 0.000 1.146 274 Y CA 1.689 59.817 58.100 0.047 0.000 1.164 274 Y CB -0.283 38.209 38.460 0.053 0.000 0.982 274 Y HN -0.093 nan 8.280 nan 0.000 0.515 275 K N 0.091 120.430 120.400 -0.102 0.000 2.432 275 K HA -0.030 4.298 4.320 0.012 0.000 0.196 275 K C 1.900 178.350 176.600 -0.251 0.000 1.038 275 K CA 0.765 56.938 56.287 -0.190 0.000 0.986 275 K CB -0.095 32.423 32.500 0.030 0.000 0.782 275 K HN 0.392 nan 8.250 nan 0.000 0.485 276 L N 0.810 121.859 121.223 -0.290 0.000 2.131 276 L HA -0.143 4.204 4.340 0.012 0.000 0.210 276 L C 0.309 176.964 176.870 -0.358 0.000 1.092 276 L CA 0.620 55.227 54.840 -0.389 0.000 0.759 276 L CB -0.381 41.371 42.059 -0.511 0.000 0.903 276 L HN 0.286 nan 8.230 nan 0.000 0.435 277 D N 0.822 121.036 120.400 -0.310 0.000 2.904 277 D HA -0.217 4.430 4.640 0.012 0.000 0.231 277 D C 0.589 176.765 176.300 -0.206 0.000 1.185 277 D CA 0.615 54.460 54.000 -0.259 0.000 0.783 277 D CB -0.303 40.342 40.800 -0.257 0.000 0.961 277 D HN 0.308 nan 8.370 nan 0.000 0.409 278 K N -1.750 118.545 120.400 -0.174 0.000 3.578 278 K HA -0.241 4.086 4.320 0.012 0.000 0.268 278 K C 0.693 177.201 176.600 -0.154 0.000 0.986 278 K CA 1.234 57.443 56.287 -0.130 0.000 1.133 278 K CB -1.366 31.074 32.500 -0.100 0.000 1.317 278 K HN 0.534 nan 8.250 nan 0.000 0.517 279 R N 1.207 121.552 120.500 -0.258 0.000 2.623 279 R HA 0.170 4.517 4.340 0.012 0.000 0.271 279 R C 0.381 176.543 176.300 -0.230 0.000 1.043 279 R CA 0.199 56.101 56.100 -0.330 0.000 1.083 279 R CB 0.312 30.147 30.300 -0.775 0.000 0.974 279 R HN 0.014 nan 8.270 nan 0.000 0.436 280 I N 5.776 126.310 120.570 -0.060 0.000 2.382 280 I HA 0.285 4.463 4.170 0.012 0.000 0.286 280 I C -2.178 174.069 176.117 0.217 0.000 1.002 280 I CA -3.200 58.127 61.300 0.045 0.000 1.135 280 I CB 1.317 39.356 38.000 0.065 0.000 1.288 280 I HN 0.419 nan 8.210 nan 0.000 0.448 281 P HA 0.347 nan 4.420 nan 0.000 0.284 281 P C -0.199 177.259 177.300 0.264 0.000 1.253 281 P CA -0.491 62.846 63.100 0.394 0.000 0.800 281 P CB 1.698 33.681 31.700 0.470 0.000 0.961 282 K N 0.880 121.406 120.400 0.211 0.000 2.353 282 K HA 0.382 4.709 4.320 0.012 0.000 0.195 282 K C 0.664 177.413 176.600 0.248 0.000 1.031 282 K CA 0.032 56.434 56.287 0.192 0.000 1.079 282 K CB 0.778 33.357 32.500 0.132 0.000 0.857 282 K HN 0.494 nan 8.250 nan 0.000 0.535 283 A N 1.542 124.495 122.820 0.221 0.000 2.401 283 A HA 0.708 5.035 4.320 0.012 0.000 0.310 283 A C -1.358 176.348 177.584 0.205 0.000 1.075 283 A CA -0.701 51.448 52.037 0.186 0.000 0.746 283 A CB 1.334 20.410 19.000 0.127 0.000 1.277 283 A HN 0.207 nan 8.150 nan 0.000 0.425 284 I N 1.341 121.948 120.570 0.061 0.000 2.619 284 I HA 0.501 4.678 4.170 0.012 0.000 0.292 284 I C -1.446 174.505 176.117 -0.278 0.000 1.100 284 I CA -0.429 60.804 61.300 -0.112 0.000 1.043 284 I CB 1.614 39.592 38.000 -0.037 0.000 1.239 284 I HN 0.772 nan 8.210 nan 0.000 0.420 285 H N 6.027 124.973 119.070 -0.206 0.000 2.600 285 H HA 0.435 5.003 4.556 0.019 0.000 0.357 285 H C -1.066 174.178 175.328 -0.140 0.000 1.106 285 H CA -0.679 55.291 56.048 -0.130 0.000 1.193 285 H CB 2.637 32.336 29.762 -0.105 0.000 1.594 285 H HN 0.264 nan 8.280 nan 0.000 0.526 286 V N 3.424 123.335 119.914 -0.005 0.000 2.481 286 V HA 0.156 4.284 4.120 0.012 0.000 0.286 286 V C 0.014 176.117 176.094 0.014 0.000 1.042 286 V CA -0.589 61.706 62.300 -0.007 0.000 0.928 286 V CB 2.038 33.856 31.823 -0.008 0.000 0.986 286 V HN 0.428 nan 8.190 nan 0.000 0.462 287 V N 4.874 124.791 119.914 0.005 0.000 2.495 287 V HA 0.902 5.030 4.120 0.012 0.000 0.298 287 V C 0.007 176.097 176.094 -0.007 0.000 1.031 287 V CA -0.240 62.061 62.300 0.002 0.000 0.871 287 V CB 1.641 33.463 31.823 -0.001 0.000 0.988 287 V HN 1.061 nan 8.190 nan 0.000 0.432 288 A N 6.060 128.874 122.820 -0.010 0.000 2.318 288 A HA 0.800 5.127 4.320 0.012 0.000 0.317 288 A C -0.913 176.660 177.584 -0.019 0.000 1.159 288 A CA -0.531 51.495 52.037 -0.019 0.000 0.799 288 A CB 1.663 20.652 19.000 -0.018 0.000 1.194 288 A HN 0.929 nan 8.150 nan 0.000 0.479 289 V N 3.438 123.336 119.914 -0.026 0.000 2.364 289 V HA 0.391 4.518 4.120 0.012 0.000 0.272 289 V C 0.912 176.990 176.094 -0.026 0.000 1.036 289 V CA -0.101 62.185 62.300 -0.023 0.000 0.880 289 V CB 0.939 32.748 31.823 -0.023 0.000 0.991 289 V HN 1.068 nan 8.190 nan 0.000 0.460 290 T N 1.343 115.885 114.554 -0.020 0.000 2.754 290 T HA 0.217 4.574 4.350 0.012 0.000 0.286 290 T C 1.213 175.904 174.700 -0.016 0.000 0.997 290 T CA -0.327 61.762 62.100 -0.018 0.000 0.982 290 T CB 0.753 69.613 68.868 -0.014 0.000 1.027 290 T HN 0.738 nan 8.240 nan 0.000 0.529 291 E N 1.098 121.290 120.200 -0.013 0.000 2.130 291 E HA -0.218 4.139 4.350 0.012 0.000 0.196 291 E C 1.239 177.837 176.600 -0.004 0.000 0.998 291 E CA 1.547 57.942 56.400 -0.008 0.000 0.806 291 E CB -0.360 29.336 29.700 -0.006 0.000 0.738 291 E HN 0.865 nan 8.360 nan 0.000 0.459 292 D N 1.067 121.464 120.400 -0.005 0.000 2.325 292 D HA -0.001 4.647 4.640 0.012 0.000 0.225 292 D C 0.822 177.120 176.300 -0.004 0.000 1.096 292 D CA -0.057 53.941 54.000 -0.003 0.000 0.844 292 D CB 0.019 40.816 40.800 -0.004 0.000 0.925 292 D HN 0.237 nan 8.370 nan 0.000 0.513 293 L N -0.588 120.631 121.223 -0.006 0.000 4.560 293 L HA -0.216 4.131 4.340 0.012 0.000 0.415 293 L C 0.013 176.878 176.870 -0.009 0.000 1.123 293 L CA 0.345 55.181 54.840 -0.007 0.000 0.991 293 L CB -1.936 40.121 42.059 -0.003 0.000 2.127 293 L HN 0.091 nan 8.230 nan 0.000 0.765 294 D N 0.879 121.273 120.400 -0.009 0.000 2.399 294 D HA 0.460 5.107 4.640 0.012 0.000 0.241 294 D C 0.142 176.435 176.300 -0.012 0.000 1.133 294 D CA 0.186 54.180 54.000 -0.010 0.000 0.890 294 D CB 0.663 41.457 40.800 -0.010 0.000 1.201 294 D HN 0.191 nan 8.370 nan 0.000 0.432 295 I N 2.705 123.268 120.570 -0.012 0.000 2.339 295 I HA 0.275 4.452 4.170 0.012 0.000 0.290 295 I C -0.583 175.528 176.117 -0.011 0.000 0.994 295 I CA -0.889 60.403 61.300 -0.013 0.000 1.191 295 I CB 1.672 39.663 38.000 -0.014 0.000 1.343 295 I HN 0.012 nan 8.210 nan 0.000 0.458 296 V N 4.929 124.837 119.914 -0.009 0.000 2.540 296 V HA 0.604 4.732 4.120 0.012 0.000 0.302 296 V C -0.149 175.945 176.094 0.000 0.000 1.035 296 V CA -0.452 61.844 62.300 -0.005 0.000 0.873 296 V CB 1.943 33.762 31.823 -0.006 0.000 0.992 296 V HN 0.866 nan 8.190 nan 0.000 0.428 297 S N 5.194 120.899 115.700 0.009 0.000 2.569 297 S HA 0.866 5.343 4.470 0.012 0.000 0.280 297 S C -1.105 173.519 174.600 0.040 0.000 1.111 297 S CA -1.072 57.145 58.200 0.029 0.000 0.887 297 S CB 2.750 65.976 63.200 0.042 0.000 1.095 297 S HN 0.568 nan 8.310 nan 0.000 0.476 298 R N 0.736 121.258 120.500 0.037 0.000 2.621 298 R HA 0.765 5.113 4.340 0.012 0.000 0.284 298 R C -0.078 176.185 176.300 -0.061 0.000 0.998 298 R CA -0.455 55.647 56.100 0.003 0.000 0.895 298 R CB 1.789 32.078 30.300 -0.018 0.000 1.195 298 R HN 1.019 nan 8.270 nan 0.000 0.450 299 G N 0.621 109.311 108.800 -0.184 0.000 2.818 299 G HA2 0.745 4.712 3.960 0.012 0.000 0.286 299 G HA3 0.745 4.712 3.960 0.012 0.000 0.286 299 G C -1.355 173.304 174.900 -0.402 0.000 1.364 299 G CA -0.600 44.158 45.100 -0.571 0.000 0.938 299 G HN 0.371 nan 8.290 nan 0.000 0.490 300 R N -0.659 119.586 120.500 -0.426 0.000 2.566 300 R HA 0.572 4.920 4.340 0.012 0.000 0.271 300 R C -1.546 174.560 176.300 -0.324 0.000 1.071 300 R CA -0.436 55.457 56.100 -0.345 0.000 0.915 300 R CB 1.973 32.078 30.300 -0.325 0.000 1.228 300 R HN 0.559 nan 8.270 nan 0.000 0.449 301 T N 4.095 118.441 114.554 -0.347 0.000 2.829 301 T HA 0.535 4.892 4.350 0.012 0.000 0.280 301 T C -1.005 173.478 174.700 -0.362 0.000 0.999 301 T CA -0.275 61.707 62.100 -0.197 0.000 0.983 301 T CB 0.598 69.408 68.868 -0.097 0.000 0.968 301 T HN 0.260 nan 8.240 nan 0.000 0.446 302 F N 2.921 122.793 119.950 -0.130 0.000 2.483 302 F HA 0.441 4.974 4.527 0.010 0.000 0.329 302 F C -1.372 174.307 175.800 -0.201 0.000 1.064 302 F CA -2.483 55.369 58.000 -0.247 0.000 0.986 302 F CB 1.120 39.802 39.000 -0.529 0.000 1.218 302 F HN 0.338 nan 8.300 nan 0.000 0.484 303 P HA -0.009 nan 4.420 nan 0.000 0.249 303 P C -0.734 176.642 177.300 0.127 0.000 1.241 303 P CA 0.957 64.097 63.100 0.067 0.000 0.781 303 P CB -0.356 31.408 31.700 0.107 0.000 1.088 304 H N -3.737 115.439 119.070 0.177 0.000 2.960 304 H HA 0.545 5.109 4.556 0.013 0.000 0.323 304 H C -0.485 174.898 175.328 0.092 0.000 1.326 304 H CA -1.099 55.014 56.048 0.108 0.000 1.124 304 H CB 0.690 30.497 29.762 0.075 0.000 1.853 304 H HN -0.119 nan 8.280 nan 0.000 0.536 305 G N 0.402 109.373 108.800 0.284 0.000 2.569 305 G HA2 0.408 4.376 3.960 0.012 0.000 0.249 305 G HA3 0.408 4.376 3.960 0.012 0.000 0.249 305 G C -0.234 174.771 174.900 0.175 0.000 1.216 305 G CA -0.714 44.500 45.100 0.190 0.000 0.845 305 G HN 0.504 nan 8.290 nan 0.000 0.568 306 I N 1.701 122.331 120.570 0.100 0.000 2.307 306 I HA 0.162 4.339 4.170 0.012 0.000 0.289 306 I C 0.996 177.187 176.117 0.123 0.000 1.021 306 I CA -0.448 60.870 61.300 0.031 0.000 1.224 306 I CB 1.331 39.413 38.000 0.136 0.000 1.376 306 I HN 0.557 nan 8.210 nan 0.000 0.470 307 S N 5.319 121.040 115.700 0.035 0.000 2.584 307 S HA 0.080 4.558 4.470 0.012 0.000 0.270 307 S C 1.172 175.701 174.600 -0.118 0.000 1.346 307 S CA -0.386 57.809 58.200 -0.009 0.000 1.018 307 S CB 1.293 64.457 63.200 -0.060 0.000 0.899 307 S HN 0.769 nan 8.310 nan 0.000 0.542 308 K N 1.034 121.203 120.400 -0.386 0.000 2.032 308 K HA -0.198 4.130 4.320 0.012 0.000 0.209 308 K C 1.814 178.245 176.600 -0.282 0.000 1.048 308 K CA 2.078 57.889 56.287 -0.794 0.000 0.927 308 K CB -0.325 31.687 32.500 -0.812 0.000 0.712 308 K HN 0.758 nan 8.250 nan 0.000 0.441 309 E N -0.289 119.768 120.200 -0.238 0.000 2.077 309 E HA -0.130 4.227 4.350 0.012 0.000 0.193 309 E C 1.932 178.493 176.600 -0.065 0.000 0.989 309 E CA 1.858 58.130 56.400 -0.214 0.000 0.800 309 E CB -0.327 29.244 29.700 -0.214 0.000 0.746 309 E HN 0.316 nan 8.360 nan 0.000 0.452 310 T N 0.495 115.025 114.554 -0.040 0.000 2.788 310 T HA -0.162 4.196 4.350 0.012 0.000 0.268 310 T C 1.950 176.715 174.700 0.108 0.000 1.044 310 T CA 1.278 63.385 62.100 0.012 0.000 1.139 310 T CB -0.382 68.456 68.868 -0.051 0.000 0.867 310 T HN 0.296 nan 8.240 nan 0.000 0.454 311 A N 0.200 123.118 122.820 0.163 0.000 1.978 311 A HA -0.092 4.235 4.320 0.012 0.000 0.220 311 A C 2.008 179.770 177.584 0.296 0.000 1.170 311 A CA 1.283 53.516 52.037 0.327 0.000 0.636 311 A CB -0.981 18.334 19.000 0.526 0.000 0.810 311 A HN 0.609 nan 8.150 nan 0.000 0.448 312 Y N 1.081 121.400 120.300 0.032 0.000 2.114 312 Y HA -0.256 4.302 4.550 0.014 0.000 0.284 312 Y C 3.215 179.179 175.900 0.105 0.000 1.143 312 Y CA 1.912 59.999 58.100 -0.022 0.000 1.135 312 Y CB -0.100 38.158 38.460 -0.335 0.000 0.980 312 Y HN 0.501 nan 8.280 nan 0.000 0.499 313 S N -0.574 115.266 115.700 0.233 0.000 2.406 313 S HA -0.176 4.301 4.470 0.012 0.000 0.228 313 S C 1.766 176.479 174.600 0.190 0.000 1.020 313 S CA 1.222 59.538 58.200 0.193 0.000 0.965 313 S CB -0.329 62.950 63.200 0.130 0.000 0.798 313 S HN 0.373 nan 8.310 nan 0.000 0.488 314 E N 2.783 123.104 120.200 0.202 0.000 2.072 314 E HA -0.126 4.232 4.350 0.012 0.000 0.191 314 E C 2.173 178.873 176.600 0.165 0.000 0.985 314 E CA 1.631 58.156 56.400 0.208 0.000 0.801 314 E CB -0.610 29.264 29.700 0.291 0.000 0.750 314 E HN 0.685 nan 8.360 nan 0.000 0.452 315 S N -0.667 115.139 115.700 0.176 0.000 2.383 315 S HA -0.151 4.326 4.470 0.012 0.000 0.229 315 S C 2.129 176.802 174.600 0.122 0.000 1.030 315 S CA 1.285 59.564 58.200 0.132 0.000 1.002 315 S CB -0.753 62.536 63.200 0.148 0.000 0.829 315 S HN 0.127 nan 8.310 nan 0.000 0.467 316 V N 2.400 122.418 119.914 0.173 0.000 2.295 316 V HA -0.185 3.943 4.120 0.012 0.000 0.246 316 V C 2.706 178.854 176.094 0.090 0.000 1.049 316 V CA 2.227 64.611 62.300 0.141 0.000 1.024 316 V CB -0.713 31.230 31.823 0.200 0.000 0.648 316 V HN 0.533 nan 8.190 nan 0.000 0.447 317 K N -0.262 120.195 120.400 0.094 0.000 2.097 317 K HA -0.046 4.281 4.320 0.012 0.000 0.205 317 K C 2.080 178.703 176.600 0.039 0.000 1.050 317 K CA 1.123 57.449 56.287 0.064 0.000 0.938 317 K CB -0.260 32.281 32.500 0.068 0.000 0.718 317 K HN 0.361 nan 8.250 nan 0.000 0.442 318 L N 0.647 121.892 121.223 0.037 0.000 2.056 318 L HA -0.174 4.173 4.340 0.012 0.000 0.207 318 L C 2.378 179.253 176.870 0.009 0.000 1.078 318 L CA 0.547 55.392 54.840 0.009 0.000 0.749 318 L CB -0.397 41.658 42.059 -0.006 0.000 0.901 318 L HN 0.159 nan 8.230 nan 0.000 0.433 319 L N -0.368 120.866 121.223 0.018 0.000 2.093 319 L HA -0.197 4.150 4.340 0.012 0.000 0.208 319 L C 2.519 179.394 176.870 0.008 0.000 1.085 319 L CA 1.649 56.494 54.840 0.008 0.000 0.755 319 L CB -0.493 41.567 42.059 0.003 0.000 0.904 319 L HN 0.233 nan 8.230 nan 0.000 0.435 320 Q N -0.423 119.388 119.800 0.017 0.000 2.084 320 Q HA -0.282 4.065 4.340 0.012 0.000 0.202 320 Q C 2.250 178.255 176.000 0.009 0.000 0.978 320 Q CA 1.986 57.799 55.803 0.016 0.000 0.844 320 Q CB -0.231 28.522 28.738 0.025 0.000 0.898 320 Q HN 0.497 nan 8.270 nan 0.000 0.426 321 K N 0.967 121.371 120.400 0.007 0.000 2.032 321 K HA -0.171 4.156 4.320 0.012 0.000 0.209 321 K C 1.921 178.520 176.600 -0.002 0.000 1.048 321 K CA 1.293 57.581 56.287 0.000 0.000 0.927 321 K CB -0.098 32.399 32.500 -0.006 0.000 0.712 321 K HN 0.127 nan 8.250 nan 0.000 0.441 322 I N 0.597 121.166 120.570 -0.002 0.000 2.127 322 I HA -0.290 3.887 4.170 0.012 0.000 0.241 322 I C 2.037 178.151 176.117 -0.004 0.000 1.075 322 I CA 0.700 61.998 61.300 -0.004 0.000 1.334 322 I CB -0.286 37.711 38.000 -0.005 0.000 1.040 322 I HN 0.197 nan 8.210 nan 0.000 0.405 323 L N 0.531 121.753 121.223 -0.003 0.000 2.127 323 L HA -0.222 4.125 4.340 0.012 0.000 0.211 323 L C 2.349 179.218 176.870 -0.001 0.000 1.089 323 L CA 1.791 56.630 54.840 -0.002 0.000 0.757 323 L CB -1.130 40.929 42.059 -0.001 0.000 0.899 323 L HN 0.243 nan 8.230 nan 0.000 0.434 324 E N -0.636 119.564 120.200 0.001 0.000 2.230 324 E HA -0.093 4.264 4.350 0.012 0.000 0.192 324 E C 1.749 178.348 176.600 -0.001 0.000 0.987 324 E CA 0.655 57.056 56.400 0.001 0.000 0.841 324 E CB 0.215 29.916 29.700 0.002 0.000 0.783 324 E HN 0.499 nan 8.360 nan 0.000 0.481 325 E N -0.316 119.882 120.200 -0.003 0.000 2.476 325 E HA 0.054 4.411 4.350 0.012 0.000 0.199 325 E C -0.270 176.327 176.600 -0.004 0.000 1.021 325 E CA 0.038 56.435 56.400 -0.004 0.000 0.907 325 E CB 0.661 30.358 29.700 -0.005 0.000 0.974 325 E HN 0.015 nan 8.360 nan 0.000 0.489 326 D N 0.482 120.880 120.400 -0.004 0.000 2.936 326 D HA 0.043 4.691 4.640 0.012 0.000 0.238 326 D C -0.039 176.258 176.300 -0.005 0.000 1.248 326 D CA -0.164 53.833 54.000 -0.005 0.000 0.903 326 D CB 1.622 42.419 40.800 -0.006 0.000 1.544 326 D HN -0.166 nan 8.370 nan 0.000 0.543 327 E N 2.167 122.364 120.200 -0.005 0.000 2.318 327 E HA 0.106 4.464 4.350 0.012 0.000 0.193 327 E C 0.533 177.129 176.600 -0.005 0.000 0.998 327 E CA 0.263 56.660 56.400 -0.004 0.000 0.859 327 E CB -0.117 29.581 29.700 -0.004 0.000 0.812 327 E HN 0.282 nan 8.360 nan 0.000 0.492 328 R N 1.449 121.945 120.500 -0.007 0.000 2.756 328 R HA 0.145 4.492 4.340 0.012 0.000 0.264 328 R C 0.019 176.313 176.300 -0.010 0.000 1.026 328 R CA 0.206 56.301 56.100 -0.008 0.000 1.121 328 R CB 0.336 30.631 30.300 -0.008 0.000 0.999 328 R HN 0.023 nan 8.270 nan 0.000 0.449 329 K N 1.646 122.040 120.400 -0.011 0.000 2.185 329 K HA 0.239 4.566 4.320 0.012 0.000 0.271 329 K C -0.019 176.569 176.600 -0.021 0.000 1.013 329 K CA -0.251 56.028 56.287 -0.014 0.000 0.943 329 K CB 0.758 33.251 32.500 -0.011 0.000 0.998 329 K HN 0.355 nan 8.250 nan 0.000 0.468 330 I N 2.321 122.873 120.570 -0.029 0.000 2.396 330 I HA 0.193 4.370 4.170 0.012 0.000 0.292 330 I C 1.443 177.523 176.117 -0.061 0.000 0.999 330 I CA -0.112 61.163 61.300 -0.042 0.000 1.310 330 I CB 1.430 39.403 38.000 -0.046 0.000 1.404 330 I HN 0.676 nan 8.210 nan 0.000 0.496 331 R N 4.793 125.255 120.500 -0.063 0.000 2.164 331 R HA 0.310 4.658 4.340 0.012 0.000 0.198 331 R C 0.215 176.447 176.300 -0.113 0.000 1.028 331 R CA 0.175 56.230 56.100 -0.075 0.000 1.083 331 R CB 0.596 30.872 30.300 -0.041 0.000 1.026 331 R HN 0.568 nan 8.270 nan 0.000 0.514 332 R N 0.063 120.508 120.500 -0.091 0.000 2.750 332 R HA 0.454 4.801 4.340 0.012 0.000 0.281 332 R C -1.541 174.712 176.300 -0.078 0.000 0.972 332 R CA -0.838 55.204 56.100 -0.096 0.000 0.912 332 R CB 2.336 32.603 30.300 -0.056 0.000 1.187 332 R HN 0.016 nan 8.270 nan 0.000 0.464 333 I N 0.345 120.870 120.570 -0.074 0.000 2.619 333 I HA 0.713 4.890 4.170 0.012 0.000 0.292 333 I C -0.828 175.288 176.117 -0.001 0.000 1.100 333 I CA -0.069 61.208 61.300 -0.038 0.000 1.043 333 I CB 2.361 40.334 38.000 -0.045 0.000 1.239 333 I HN 0.743 nan 8.210 nan 0.000 0.420 334 G N 4.660 113.465 108.800 0.008 0.000 2.649 334 G HA2 0.667 4.635 3.960 0.012 0.000 0.290 334 G HA3 0.667 4.635 3.960 0.012 0.000 0.290 334 G C -2.228 172.682 174.900 0.016 0.000 1.426 334 G CA -0.577 44.540 45.100 0.028 0.000 0.794 334 G HN 0.727 nan 8.290 nan 0.000 0.483 335 V N -0.262 119.664 119.914 0.020 0.000 2.888 335 V HA 0.912 5.039 4.120 0.012 0.000 0.309 335 V C -0.907 175.134 176.094 -0.089 0.000 1.114 335 V CA -0.966 61.300 62.300 -0.057 0.000 0.940 335 V CB 2.028 33.824 31.823 -0.046 0.000 1.021 335 V HN 1.014 nan 8.190 nan 0.000 0.426 336 R N 4.593 124.959 120.500 -0.223 0.000 2.673 336 R HA 0.596 4.943 4.340 0.012 0.000 0.281 336 R C -2.258 173.830 176.300 -0.354 0.000 0.991 336 R CA -0.441 55.570 56.100 -0.148 0.000 0.896 336 R CB 1.911 32.185 30.300 -0.043 0.000 1.201 336 R HN 0.577 nan 8.270 nan 0.000 0.457 337 F N 1.701 121.734 119.950 0.139 0.000 2.469 337 F HA 0.515 5.047 4.527 0.009 0.000 0.332 337 F C 0.374 176.191 175.800 0.029 0.000 1.103 337 F CA -0.159 57.930 58.000 0.149 0.000 0.979 337 F CB 2.308 41.410 39.000 0.170 0.000 1.137 337 F HN 0.719 nan 8.300 nan 0.000 0.463 338 S N 0.124 115.834 115.700 0.017 0.000 2.790 338 S HA 0.596 5.073 4.470 0.012 0.000 0.292 338 S C -1.012 173.313 174.600 -0.459 0.000 1.197 338 S CA -1.378 56.519 58.200 -0.504 0.000 0.851 338 S CB 1.506 64.548 63.200 -0.264 0.000 1.217 338 S HN 0.601 nan 8.310 nan 0.000 0.526 339 K N 0.308 120.413 120.400 -0.491 0.000 3.393 339 K HA -0.130 4.197 4.320 0.012 0.000 0.272 339 K C -1.203 175.339 176.600 -0.098 0.000 1.004 339 K CA 0.271 56.430 56.287 -0.214 0.000 0.764 339 K CB -1.938 30.530 32.500 -0.054 0.000 1.373 339 K HN 0.403 nan 8.250 nan 0.000 0.458 340 F N 0.854 120.838 119.950 0.056 0.000 2.459 340 F HA 0.225 4.755 4.527 0.005 0.000 0.346 340 F C 1.802 177.624 175.800 0.036 0.000 1.128 340 F CA -0.862 57.162 58.000 0.040 0.000 1.268 340 F CB 0.245 39.257 39.000 0.020 0.000 1.161 340 F HN 0.027 nan 8.300 nan 0.000 0.583 341 I N 0.000 120.711 120.570 0.235 0.000 2.984 341 I HA 0.000 4.177 4.170 0.012 0.000 0.288 341 I CA 0.000 61.383 61.300 0.138 0.000 1.566 341 I CB 0.000 38.065 38.000 0.107 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494