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 3m9m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 I N 2.366 123.014 120.570 0.131 0.000 2.649 2 I HA 0.296 4.460 4.170 -0.010 0.000 0.275 2 I C -0.855 175.397 176.117 0.225 0.000 1.153 2 I CA -0.506 60.932 61.300 0.229 0.000 1.069 2 I CB 1.509 39.610 38.000 0.169 0.000 1.227 2 I HN 0.284 nan 8.210 nan 0.000 0.505 3 V N 5.910 125.964 119.914 0.233 0.000 2.732 3 V HA 0.280 4.394 4.120 -0.010 0.000 0.297 3 V C 0.014 176.241 176.094 0.222 0.000 1.060 3 V CA -0.350 62.084 62.300 0.223 0.000 1.038 3 V CB 1.957 33.923 31.823 0.239 0.000 1.003 3 V HN 0.466 nan 8.190 nan 0.000 0.481 4 L N 5.223 126.579 121.223 0.221 0.000 2.342 4 L HA 0.608 4.942 4.340 -0.010 0.000 0.276 4 L C -1.239 175.759 176.870 0.213 0.000 0.997 4 L CA -0.388 54.557 54.840 0.175 0.000 0.838 4 L CB 1.094 43.216 42.059 0.105 0.000 1.224 4 L HN 0.586 nan 8.230 nan 0.000 0.416 5 F N 5.736 125.681 119.950 -0.008 0.000 2.436 5 F HA 0.700 5.221 4.527 -0.010 0.000 0.340 5 F C -0.873 174.827 175.800 -0.167 0.000 1.113 5 F CA -0.535 57.378 58.000 -0.146 0.000 1.022 5 F CB 1.609 40.515 39.000 -0.157 0.000 1.128 5 F HN 0.163 nan 8.300 nan 0.000 0.466 6 V N 5.026 124.435 119.914 -0.842 0.000 2.628 6 V HA 0.408 4.522 4.120 -0.010 0.000 0.306 6 V C -1.091 174.309 176.094 -1.156 0.000 1.045 6 V CA -0.769 61.114 62.300 -0.694 0.000 0.905 6 V CB 1.785 33.415 31.823 -0.321 0.000 0.997 6 V HN 0.692 nan 8.190 nan 0.000 0.436 7 D N 3.431 123.386 120.400 -0.743 0.000 2.323 7 D HA 0.271 4.905 4.640 -0.010 0.000 0.242 7 D C -0.722 175.412 176.300 -0.277 0.000 1.347 7 D CA -0.405 53.189 54.000 -0.676 0.000 0.988 7 D CB 0.759 41.247 40.800 -0.519 0.000 1.314 7 D HN 0.155 nan 8.370 nan 0.000 0.564 8 F N 1.641 121.340 119.950 -0.418 0.000 2.623 8 F HA 0.083 4.603 4.527 -0.011 0.000 0.383 8 F C 1.409 177.078 175.800 -0.218 0.000 1.077 8 F CA -0.294 57.487 58.000 -0.366 0.000 1.268 8 F CB 0.029 38.633 39.000 -0.659 0.000 1.053 8 F HN 0.176 nan 8.300 nan 0.000 0.571 9 D N 2.679 123.082 120.400 0.004 0.000 2.341 9 D HA 0.018 4.652 4.640 -0.010 0.000 0.245 9 D C 0.592 176.806 176.300 -0.143 0.000 1.106 9 D CA -0.106 53.880 54.000 -0.023 0.000 0.905 9 D CB 0.223 40.984 40.800 -0.065 0.000 1.202 9 D HN 0.615 nan 8.370 nan 0.000 0.426 10 Y N -0.030 120.409 120.300 0.231 0.000 2.889 10 Y HA -0.356 4.189 4.550 -0.010 0.000 0.223 10 Y C 0.938 176.918 175.900 0.133 0.000 1.067 10 Y CA -0.360 57.812 58.100 0.119 0.000 0.999 10 Y CB -2.283 36.247 38.460 0.117 0.000 1.106 10 Y HN 0.271 nan 8.280 nan 0.000 0.548 11 F N 1.304 121.205 119.950 -0.081 0.000 2.132 11 F HA -0.420 4.103 4.527 -0.007 0.000 0.294 11 F C 2.274 178.064 175.800 -0.017 0.000 1.157 11 F CA 2.318 60.288 58.000 -0.049 0.000 1.258 11 F CB -1.204 37.822 39.000 0.043 0.000 0.927 11 F HN 0.313 nan 8.300 nan 0.000 0.535 12 Y N 0.172 120.168 120.300 -0.506 0.000 2.139 12 Y HA -0.226 4.317 4.550 -0.012 0.000 0.282 12 Y C 2.656 178.162 175.900 -0.656 0.000 1.179 12 Y CA 1.058 58.554 58.100 -1.006 0.000 1.161 12 Y CB -1.948 36.085 38.460 -0.710 0.000 0.970 12 Y HN 0.240 nan 8.280 nan 0.000 0.511 13 A N -0.607 122.176 122.820 -0.060 0.000 2.066 13 A HA -0.184 4.130 4.320 -0.010 0.000 0.218 13 A C 2.299 179.969 177.584 0.143 0.000 1.157 13 A CA 1.372 53.441 52.037 0.053 0.000 0.670 13 A CB -0.603 18.479 19.000 0.136 0.000 0.804 13 A HN 0.539 nan 8.150 nan 0.000 0.453 14 Q N -0.327 119.543 119.800 0.116 0.000 2.033 14 Q HA -0.072 4.262 4.340 -0.010 0.000 0.196 14 Q C 1.622 177.597 176.000 -0.042 0.000 0.970 14 Q CA 1.541 57.380 55.803 0.061 0.000 0.828 14 Q CB -0.105 28.471 28.738 -0.269 0.000 0.895 14 Q HN 0.362 nan 8.270 nan 0.000 0.440 15 V N 1.888 121.683 119.914 -0.198 0.000 3.284 15 V HA -0.186 3.928 4.120 -0.010 0.000 0.273 15 V C 1.575 177.622 176.094 -0.078 0.000 1.178 15 V CA 1.400 63.588 62.300 -0.186 0.000 1.177 15 V CB -0.509 31.083 31.823 -0.385 0.000 0.793 15 V HN 0.331 nan 8.190 nan 0.000 0.536 16 E N -0.315 119.851 120.200 -0.056 0.000 2.290 16 E HA 0.017 4.361 4.350 -0.010 0.000 0.197 16 E C 1.785 178.403 176.600 0.030 0.000 0.948 16 E CA 0.214 56.621 56.400 0.012 0.000 0.895 16 E CB 0.166 29.875 29.700 0.015 0.000 0.865 16 E HN 0.669 nan 8.360 nan 0.000 0.486 17 E N 0.749 120.977 120.200 0.047 0.000 2.494 17 E HA 0.008 4.352 4.350 -0.010 0.000 0.193 17 E C 1.149 177.777 176.600 0.047 0.000 1.074 17 E CA 0.004 56.441 56.400 0.062 0.000 0.867 17 E CB 0.556 30.326 29.700 0.117 0.000 0.924 17 E HN -0.053 nan 8.360 nan 0.000 0.502 18 V N 0.059 119.990 119.914 0.028 0.000 3.645 18 V HA 0.002 4.116 4.120 -0.010 0.000 0.275 18 V C 0.805 176.908 176.094 0.015 0.000 1.356 18 V CA 0.476 62.785 62.300 0.016 0.000 1.051 18 V CB 0.496 32.318 31.823 -0.001 0.000 0.828 18 V HN 0.179 nan 8.190 nan 0.000 0.441 19 L N 0.363 121.598 121.223 0.020 0.000 2.906 19 L HA 0.471 4.805 4.340 -0.010 0.000 0.255 19 L C 0.510 177.394 176.870 0.023 0.000 1.166 19 L CA 0.531 55.384 54.840 0.021 0.000 0.977 19 L CB 0.163 42.238 42.059 0.027 0.000 1.313 19 L HN 0.247 nan 8.230 nan 0.000 0.549 20 N N -0.620 118.094 118.700 0.025 0.000 2.884 20 N HA 0.159 4.893 4.740 -0.010 0.000 0.211 20 N C -2.337 173.188 175.510 0.025 0.000 1.442 20 N CA -0.770 52.295 53.050 0.025 0.000 0.757 20 N CB 1.101 39.605 38.487 0.028 0.000 1.461 20 N HN -0.215 nan 8.380 nan 0.000 0.557 21 P HA -0.159 nan 4.420 nan 0.000 0.219 21 P C 1.352 178.666 177.300 0.023 0.000 1.144 21 P CA 1.363 64.478 63.100 0.024 0.000 0.806 21 P CB 0.181 31.893 31.700 0.019 0.000 0.771 22 S N -1.166 114.546 115.700 0.020 0.000 2.465 22 S HA -0.135 4.329 4.470 -0.010 0.000 0.241 22 S C 1.734 176.345 174.600 0.017 0.000 1.000 22 S CA 0.960 59.170 58.200 0.018 0.000 0.964 22 S CB -1.503 61.708 63.200 0.017 0.000 0.763 22 S HN 0.158 nan 8.310 nan 0.000 0.512 23 L N 0.835 122.070 121.223 0.020 0.000 2.179 23 L HA 0.050 4.384 4.340 -0.010 0.000 0.208 23 L C 0.868 177.746 176.870 0.014 0.000 1.096 23 L CA 0.465 55.314 54.840 0.015 0.000 0.779 23 L CB -0.698 41.372 42.059 0.019 0.000 0.922 23 L HN 0.320 nan 8.230 nan 0.000 0.443 24 K N 1.341 121.756 120.400 0.025 0.000 2.491 24 K HA 0.175 4.489 4.320 -0.010 0.000 0.279 24 K C 0.995 177.603 176.600 0.013 0.000 1.026 24 K CA 0.680 56.982 56.287 0.026 0.000 1.070 24 K CB 0.247 32.770 32.500 0.039 0.000 0.887 24 K HN 0.276 nan 8.250 nan 0.000 0.481 25 G N 2.517 111.319 108.800 0.003 0.000 2.308 25 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.221 25 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.221 25 G C -0.242 174.660 174.900 0.004 0.000 1.032 25 G CA -0.261 44.842 45.100 0.005 0.000 0.623 25 G HN 0.546 nan 8.290 nan 0.000 0.506 26 K N 2.339 122.737 120.400 -0.003 0.000 2.118 26 K HA 0.499 4.813 4.320 -0.010 0.000 0.267 26 K C -2.555 174.027 176.600 -0.030 0.000 0.991 26 K CA -1.694 54.588 56.287 -0.009 0.000 0.916 26 K CB 2.036 34.531 32.500 -0.009 0.000 1.041 26 K HN 0.134 nan 8.250 nan 0.000 0.455 27 P HA 0.076 nan 4.420 nan 0.000 0.276 27 P C -0.621 176.603 177.300 -0.127 0.000 1.243 27 P CA -0.201 62.859 63.100 -0.067 0.000 0.768 27 P CB 0.926 32.603 31.700 -0.037 0.000 0.856 28 V N 4.624 124.454 119.914 -0.140 0.000 2.769 28 V HA 0.423 4.537 4.120 -0.010 0.000 0.312 28 V C 0.124 176.096 176.094 -0.205 0.000 1.058 28 V CA -0.649 61.557 62.300 -0.157 0.000 0.952 28 V CB 2.399 34.172 31.823 -0.083 0.000 1.019 28 V HN 0.290 nan 8.190 nan 0.000 0.445 29 V N 4.144 123.909 119.914 -0.249 0.000 2.555 29 V HA 0.264 4.378 4.120 -0.010 0.000 0.283 29 V C -0.436 175.596 176.094 -0.102 0.000 1.020 29 V CA -0.586 61.579 62.300 -0.224 0.000 0.883 29 V CB 1.663 33.219 31.823 -0.445 0.000 1.030 29 V HN 0.565 nan 8.190 nan 0.000 0.448 30 V N 3.857 123.745 119.914 -0.043 0.000 2.439 30 V HA 0.242 4.356 4.120 -0.010 0.000 0.271 30 V C 0.435 176.506 176.094 -0.038 0.000 1.040 30 V CA -0.071 62.229 62.300 -0.000 0.000 1.002 30 V CB 0.388 32.258 31.823 0.079 0.000 1.000 30 V HN 0.978 nan 8.190 nan 0.000 0.477 31 C N 4.465 123.667 119.300 -0.163 0.000 2.486 31 C HA 0.724 5.178 4.460 -0.010 0.000 0.348 31 C C 0.267 175.012 174.990 -0.409 0.000 1.203 31 C CA -0.981 57.852 59.018 -0.309 0.000 1.911 31 C CB 1.426 28.850 27.740 -0.526 0.000 2.340 31 C HN 0.543 nan 8.230 nan 0.000 0.511 32 V N 2.075 121.813 119.914 -0.293 0.000 2.311 32 V HA 0.309 4.423 4.120 -0.010 0.000 0.275 32 V C -0.865 175.131 176.094 -0.164 0.000 1.022 32 V CA -0.015 62.180 62.300 -0.175 0.000 0.830 32 V CB 0.109 31.908 31.823 -0.040 0.000 1.012 32 V HN 0.667 nan 8.190 nan 0.000 0.452 33 F N 4.305 124.260 119.950 0.009 0.000 2.404 33 F HA 0.220 4.748 4.527 0.002 0.000 0.359 33 F C 1.787 177.558 175.800 -0.049 0.000 1.134 33 F CA -0.244 57.736 58.000 -0.033 0.000 1.160 33 F CB 1.140 40.126 39.000 -0.023 0.000 1.186 33 F HN 0.624 nan 8.300 nan 0.000 0.526 34 S N 2.111 117.862 115.700 0.087 0.000 2.348 34 S HA 0.049 4.513 4.470 -0.010 0.000 0.221 34 S C 1.540 176.142 174.600 0.005 0.000 1.033 34 S CA 0.866 59.075 58.200 0.014 0.000 1.010 34 S CB -0.664 62.505 63.200 -0.051 0.000 0.891 34 S HN 1.313 nan 8.310 nan 0.000 0.442 35 G N 1.493 110.264 108.800 -0.048 0.000 2.245 35 G HA2 -0.104 3.850 3.960 -0.010 0.000 0.130 35 G HA3 -0.104 3.850 3.960 -0.010 0.000 0.130 35 G C 0.203 175.077 174.900 -0.043 0.000 1.040 35 G CA -0.142 44.937 45.100 -0.035 0.000 0.713 35 G HN 0.726 nan 8.290 nan 0.000 0.488 36 R N -0.616 119.813 120.500 -0.118 0.000 2.590 36 R HA 0.604 4.938 4.340 -0.010 0.000 0.410 36 R C 0.192 176.588 176.300 0.161 0.000 1.010 36 R CA 0.108 56.210 56.100 0.003 0.000 1.155 36 R CB 0.372 30.697 30.300 0.042 0.000 1.455 36 R HN 1.235 nan 8.270 nan 0.000 0.567 37 F N -2.647 117.304 119.950 0.001 0.000 2.873 37 F HA 0.126 4.641 4.527 -0.021 0.000 0.336 37 F C -1.372 174.410 175.800 -0.030 0.000 1.126 37 F CA -1.631 56.361 58.000 -0.013 0.000 0.875 37 F CB 0.371 39.367 39.000 -0.007 0.000 1.607 37 F HN -0.139 nan 8.300 nan 0.000 0.458 38 E N 2.440 122.827 120.200 0.313 0.000 2.868 38 E HA 0.153 4.497 4.350 -0.010 0.000 0.246 38 E C -0.177 176.525 176.600 0.170 0.000 0.962 38 E CA 1.783 58.268 56.400 0.142 0.000 0.955 38 E CB -0.331 29.435 29.700 0.109 0.000 0.903 38 E HN 0.667 nan 8.360 nan 0.000 0.524 39 D N 2.532 122.902 120.400 -0.049 0.000 2.705 39 D HA -0.182 4.452 4.640 -0.010 0.000 0.240 39 D C -0.983 175.302 176.300 -0.025 0.000 1.137 39 D CA 1.260 55.272 54.000 0.019 0.000 0.677 39 D CB -1.710 39.129 40.800 0.065 0.000 1.049 39 D HN 0.383 nan 8.370 nan 0.000 0.427 40 S N -1.123 114.368 115.700 -0.349 0.000 2.451 40 S HA 0.833 5.297 4.470 -0.010 0.000 0.301 40 S C 0.626 175.114 174.600 -0.186 0.000 1.116 40 S CA 0.424 58.243 58.200 -0.635 0.000 1.093 40 S CB 3.111 65.269 63.200 -1.735 0.000 1.017 40 S HN 0.848 nan 8.310 nan 0.000 0.482 41 G N 1.398 110.146 108.800 -0.087 0.000 2.347 41 G HA2 0.585 4.539 3.960 -0.010 0.000 0.224 41 G HA3 0.585 4.539 3.960 -0.010 0.000 0.224 41 G C -0.865 174.033 174.900 -0.003 0.000 1.318 41 G CA 0.048 45.136 45.100 -0.020 0.000 1.016 41 G HN 1.822 nan 8.290 nan 0.000 0.469 42 A N -1.788 121.021 122.820 -0.017 0.000 2.568 42 A HA 0.822 5.136 4.320 -0.010 0.000 0.291 42 A C -1.068 176.502 177.584 -0.023 0.000 1.159 42 A CA 0.123 52.158 52.037 -0.003 0.000 0.679 42 A CB 1.093 20.096 19.000 0.005 0.000 1.285 42 A HN 1.851 nan 8.150 nan 0.000 0.428 43 V N 1.251 121.166 119.914 0.001 0.000 2.385 43 V HA 0.503 4.617 4.120 -0.010 0.000 0.269 43 V C 1.293 177.382 176.094 -0.009 0.000 1.043 43 V CA 0.314 62.612 62.300 -0.004 0.000 0.906 43 V CB 0.155 31.988 31.823 0.016 0.000 0.995 43 V HN 1.291 nan 8.190 nan 0.000 0.467 44 A N 4.199 127.019 122.820 -0.000 0.000 1.826 44 A HA 0.147 4.461 4.320 -0.010 0.000 0.214 44 A C 1.214 178.778 177.584 -0.032 0.000 1.212 44 A CA 1.731 53.782 52.037 0.024 0.000 0.605 44 A CB -0.079 19.007 19.000 0.143 0.000 0.861 44 A HN 0.728 nan 8.150 nan 0.000 0.447 45 T N -2.925 111.613 114.554 -0.026 0.000 2.841 45 T HA 0.601 4.945 4.350 -0.010 0.000 0.296 45 T C -1.822 172.842 174.700 -0.060 0.000 1.166 45 T CA 0.103 62.163 62.100 -0.066 0.000 1.007 45 T CB 1.742 70.552 68.868 -0.097 0.000 1.253 45 T HN 1.251 nan 8.240 nan 0.000 0.511 46 A N 3.159 125.923 122.820 -0.093 0.000 2.456 46 A HA 0.625 4.939 4.320 -0.010 0.000 0.288 46 A C -0.150 177.321 177.584 -0.190 0.000 1.042 46 A CA -0.924 51.038 52.037 -0.124 0.000 0.738 46 A CB 0.832 19.759 19.000 -0.122 0.000 1.266 46 A HN 1.002 nan 8.150 nan 0.000 0.407 47 N N 1.324 119.901 118.700 -0.206 0.000 2.207 47 N HA -0.109 4.625 4.740 -0.010 0.000 0.220 47 N C 0.366 175.645 175.510 -0.383 0.000 1.303 47 N CA 0.647 53.433 53.050 -0.439 0.000 0.875 47 N CB -0.055 38.151 38.487 -0.469 0.000 1.094 47 N HN 0.575 nan 8.380 nan 0.000 0.435 48 Y N -1.132 118.874 120.300 -0.490 0.000 2.403 48 Y HA -0.073 4.472 4.550 -0.009 0.000 0.291 48 Y C 1.930 177.731 175.900 -0.166 0.000 1.143 48 Y CA 1.185 59.137 58.100 -0.247 0.000 1.257 48 Y CB -0.172 38.168 38.460 -0.200 0.000 0.984 48 Y HN 0.612 nan 8.280 nan 0.000 0.550 49 E N -0.450 119.728 120.200 -0.036 0.000 2.274 49 E HA -0.082 4.262 4.350 -0.010 0.000 0.194 49 E C 2.196 178.833 176.600 0.062 0.000 0.996 49 E CA 0.932 57.338 56.400 0.010 0.000 0.840 49 E CB -0.179 29.525 29.700 0.006 0.000 0.772 49 E HN 0.417 nan 8.360 nan 0.000 0.491 50 A N 0.460 123.274 122.820 -0.009 0.000 1.984 50 A HA -0.008 4.306 4.320 -0.010 0.000 0.214 50 A C 1.873 179.478 177.584 0.034 0.000 1.173 50 A CA 0.507 52.562 52.037 0.030 0.000 0.673 50 A CB -0.025 18.932 19.000 -0.071 0.000 0.830 50 A HN 0.042 nan 8.150 nan 0.000 0.453 51 R N 0.385 120.843 120.500 -0.070 0.000 2.092 51 R HA -0.053 4.281 4.340 -0.010 0.000 0.231 51 R C 1.744 178.001 176.300 -0.072 0.000 1.119 51 R CA 1.306 57.352 56.100 -0.091 0.000 0.970 51 R CB -0.323 29.854 30.300 -0.204 0.000 0.864 51 R HN 0.422 nan 8.270 nan 0.000 0.440 52 K N 0.006 120.334 120.400 -0.120 0.000 2.366 52 K HA -0.155 4.159 4.320 -0.010 0.000 0.202 52 K C 0.819 177.158 176.600 -0.435 0.000 1.045 52 K CA 1.204 57.319 56.287 -0.287 0.000 0.934 52 K CB -0.063 32.181 32.500 -0.427 0.000 0.746 52 K HN 0.144 nan 8.250 nan 0.000 0.470 53 F N -1.007 118.932 119.950 -0.018 0.000 2.653 53 F HA 0.217 4.742 4.527 -0.004 0.000 0.304 53 F C 1.414 177.210 175.800 -0.006 0.000 1.092 53 F CA 0.211 58.206 58.000 -0.008 0.000 1.279 53 F CB 1.241 40.238 39.000 -0.005 0.000 1.044 53 F HN 0.136 nan 8.300 nan 0.000 0.564 54 G N -0.238 108.626 108.800 0.108 0.000 2.238 54 G HA2 -0.233 3.721 3.960 -0.010 0.000 0.217 54 G HA3 -0.233 3.721 3.960 -0.010 0.000 0.217 54 G C -0.008 174.925 174.900 0.056 0.000 0.996 54 G CA -0.105 45.039 45.100 0.073 0.000 0.632 54 G HN 0.040 nan 8.290 nan 0.000 0.503 55 V N 2.835 122.789 119.914 0.067 0.000 2.470 55 V HA 0.557 4.671 4.120 -0.010 0.000 0.276 55 V C 0.575 176.662 176.094 -0.011 0.000 1.040 55 V CA 1.033 63.357 62.300 0.040 0.000 1.008 55 V CB 0.739 32.587 31.823 0.042 0.000 0.990 55 V HN 0.828 nan 8.190 nan 0.000 0.477 56 K N 3.727 124.118 120.400 -0.015 0.000 2.507 56 K HA 0.860 5.174 4.320 -0.010 0.000 0.284 56 K C -0.610 175.969 176.600 -0.035 0.000 1.038 56 K CA -0.905 55.354 56.287 -0.048 0.000 0.903 56 K CB 1.731 34.200 32.500 -0.052 0.000 1.531 56 K HN 0.550 nan 8.250 nan 0.000 0.430 57 A N 0.209 122.999 122.820 -0.050 0.000 2.545 57 A HA 0.433 4.747 4.320 -0.010 0.000 0.253 57 A C 1.089 178.661 177.584 -0.020 0.000 1.074 57 A CA 1.344 53.357 52.037 -0.039 0.000 0.760 57 A CB -1.341 17.627 19.000 -0.054 0.000 1.005 57 A HN 1.314 nan 8.150 nan 0.000 0.506 58 G N 2.125 110.920 108.800 -0.007 0.000 3.102 58 G HA2 -0.134 3.820 3.960 -0.010 0.000 0.200 58 G HA3 -0.134 3.820 3.960 -0.010 0.000 0.200 58 G C 0.400 175.309 174.900 0.015 0.000 1.685 58 G CA 0.095 45.197 45.100 0.002 0.000 1.299 58 G HN 2.055 nan 8.290 nan 0.000 0.576 59 I N 2.262 122.843 120.570 0.020 0.000 2.919 59 I HA 0.462 4.626 4.170 -0.010 0.000 0.303 59 I C -2.055 174.089 176.117 0.045 0.000 1.221 59 I CA -1.178 60.142 61.300 0.034 0.000 1.444 59 I CB -0.365 37.659 38.000 0.039 0.000 1.331 59 I HN 0.150 nan 8.210 nan 0.000 0.572 60 P HA 0.047 nan 4.420 nan 0.000 0.266 60 P C 0.906 178.252 177.300 0.077 0.000 1.186 60 P CA 0.209 63.346 63.100 0.063 0.000 0.767 60 P CB 0.425 32.172 31.700 0.078 0.000 0.820 61 I N 1.989 122.606 120.570 0.079 0.000 2.502 61 I HA -0.215 3.949 4.170 -0.010 0.000 0.258 61 I C 2.016 178.174 176.117 0.068 0.000 1.172 61 I CA 1.220 62.579 61.300 0.098 0.000 1.430 61 I CB -0.256 37.823 38.000 0.131 0.000 1.086 61 I HN 0.222 nan 8.210 nan 0.000 0.440 62 V N 0.450 120.414 119.914 0.084 0.000 2.871 62 V HA -0.134 3.980 4.120 -0.010 0.000 0.256 62 V C 2.295 178.422 176.094 0.055 0.000 1.082 62 V CA 1.446 63.790 62.300 0.073 0.000 1.105 62 V CB -0.309 31.593 31.823 0.132 0.000 0.713 62 V HN 0.369 nan 8.190 nan 0.000 0.473 63 E N 0.106 120.346 120.200 0.067 0.000 2.140 63 E HA 0.041 4.385 4.350 -0.010 0.000 0.191 63 E C 2.308 178.955 176.600 0.079 0.000 0.973 63 E CA 1.136 57.573 56.400 0.062 0.000 0.829 63 E CB -0.502 29.234 29.700 0.059 0.000 0.781 63 E HN 0.527 nan 8.360 nan 0.000 0.466 64 A N 2.343 125.230 122.820 0.111 0.000 1.873 64 A HA -0.230 4.084 4.320 -0.010 0.000 0.218 64 A C 2.053 179.762 177.584 0.209 0.000 1.193 64 A CA 1.812 53.965 52.037 0.193 0.000 0.629 64 A CB -0.452 18.742 19.000 0.323 0.000 0.826 64 A HN 0.124 nan 8.150 nan 0.000 0.447 65 K N -0.640 119.802 120.400 0.071 0.000 2.362 65 K HA -0.056 4.258 4.320 -0.010 0.000 0.200 65 K C 1.909 178.519 176.600 0.017 0.000 1.046 65 K CA 1.146 57.418 56.287 -0.025 0.000 0.952 65 K CB -0.058 32.297 32.500 -0.241 0.000 0.753 65 K HN 0.420 nan 8.250 nan 0.000 0.466 66 K N 0.591 121.008 120.400 0.029 0.000 2.186 66 K HA 0.054 4.368 4.320 -0.010 0.000 0.202 66 K C 1.874 178.488 176.600 0.024 0.000 1.052 66 K CA 0.619 56.918 56.287 0.021 0.000 0.965 66 K CB 0.212 32.726 32.500 0.023 0.000 0.746 66 K HN 0.053 nan 8.250 nan 0.000 0.457 67 I N 0.073 120.670 120.570 0.044 0.000 2.385 67 I HA -0.114 4.050 4.170 -0.010 0.000 0.244 67 I C 0.849 176.956 176.117 -0.016 0.000 1.089 67 I CA 0.855 62.173 61.300 0.031 0.000 1.410 67 I CB 0.411 38.452 38.000 0.068 0.000 1.117 67 I HN -0.010 nan 8.210 nan 0.000 0.429 68 L N 2.269 123.517 121.223 0.042 0.000 2.732 68 L HA 0.242 4.576 4.340 -0.010 0.000 0.246 68 L C -1.490 175.467 176.870 0.144 0.000 1.407 68 L CA -1.050 53.794 54.840 0.006 0.000 0.861 68 L CB 0.724 42.775 42.059 -0.014 0.000 1.161 68 L HN -0.029 nan 8.230 nan 0.000 0.510 69 P HA -0.196 nan 4.420 nan 0.000 0.219 69 P C 0.453 177.837 177.300 0.140 0.000 1.144 69 P CA 1.343 64.498 63.100 0.091 0.000 0.806 69 P CB 0.271 31.984 31.700 0.021 0.000 0.771 70 N N -0.577 118.187 118.700 0.106 0.000 2.273 70 N HA 0.242 4.976 4.740 -0.010 0.000 0.231 70 N C 0.399 175.967 175.510 0.097 0.000 1.134 70 N CA -0.084 53.022 53.050 0.093 0.000 0.856 70 N CB 0.514 39.018 38.487 0.027 0.000 1.068 70 N HN 0.146 nan 8.380 nan 0.000 0.510 71 A N 0.045 122.956 122.820 0.151 0.000 2.271 71 A HA 0.466 4.780 4.320 -0.010 0.000 0.288 71 A C 0.365 177.907 177.584 -0.071 0.000 1.094 71 A CA -0.429 51.569 52.037 -0.065 0.000 0.828 71 A CB 0.732 19.543 19.000 -0.315 0.000 1.091 71 A HN 0.008 nan 8.150 nan 0.000 0.493 72 V N 1.666 121.494 119.914 -0.145 0.000 2.381 72 V HA 0.104 4.218 4.120 -0.010 0.000 0.257 72 V C -0.980 175.025 176.094 -0.148 0.000 1.057 72 V CA 0.238 62.507 62.300 -0.052 0.000 1.013 72 V CB -1.567 30.237 31.823 -0.033 0.000 1.069 72 V HN 0.587 nan 8.190 nan 0.000 0.484 73 Y N 5.612 125.953 120.300 0.069 0.000 2.367 73 Y HA 0.634 5.184 4.550 -0.000 0.000 0.342 73 Y C 0.240 176.212 175.900 0.120 0.000 0.979 73 Y CA -0.446 57.708 58.100 0.089 0.000 1.161 73 Y CB 0.976 39.523 38.460 0.146 0.000 1.155 73 Y HN 0.481 nan 8.280 nan 0.000 0.503 74 L N 6.123 127.441 121.223 0.159 0.000 2.341 74 L HA 0.640 4.974 4.340 -0.010 0.000 0.267 74 L C -2.444 174.477 176.870 0.085 0.000 1.009 74 L CA -2.474 52.456 54.840 0.150 0.000 0.819 74 L CB 2.136 44.254 42.059 0.099 0.000 1.323 74 L HN 0.356 nan 8.230 nan 0.000 0.425 75 P HA 0.139 nan 4.420 nan 0.000 0.276 75 P C -0.882 176.440 177.300 0.037 0.000 1.244 75 P CA -0.559 62.575 63.100 0.056 0.000 0.801 75 P CB 1.116 32.959 31.700 0.239 0.000 1.006 76 M N 2.508 122.106 119.600 -0.002 0.000 2.217 76 M HA 0.074 4.548 4.480 -0.010 0.000 0.352 76 M C 0.806 177.026 176.300 -0.133 0.000 1.376 76 M CA 0.469 55.789 55.300 0.033 0.000 1.107 76 M CB 0.104 32.729 32.600 0.043 0.000 1.723 76 M HN 0.176 nan 8.290 nan 0.000 0.461 77 R N 3.418 123.677 120.500 -0.402 0.000 2.575 77 R HA 0.109 4.443 4.340 -0.010 0.000 0.281 77 R C 0.472 175.857 176.300 -1.525 0.000 1.272 77 R CA -0.331 55.329 56.100 -0.733 0.000 1.417 77 R CB 0.643 30.615 30.300 -0.547 0.000 1.121 77 R HN 0.542 nan 8.270 nan 0.000 0.583 78 K N 1.835 121.741 120.400 -0.823 0.000 2.062 78 K HA -0.136 4.178 4.320 -0.010 0.000 0.205 78 K C 1.033 177.363 176.600 -0.449 0.000 1.051 78 K CA 1.711 57.608 56.287 -0.649 0.000 0.941 78 K CB 0.404 32.753 32.500 -0.251 0.000 0.719 78 K HN 0.301 nan 8.250 nan 0.000 0.440 79 E N -0.217 119.794 120.200 -0.315 0.000 2.204 79 E HA -0.120 4.224 4.350 -0.010 0.000 0.195 79 E C 1.815 178.301 176.600 -0.190 0.000 0.990 79 E CA 1.182 57.473 56.400 -0.181 0.000 0.821 79 E CB -0.394 29.243 29.700 -0.106 0.000 0.750 79 E HN 0.100 nan 8.360 nan 0.000 0.477 80 V N 0.245 119.961 119.914 -0.329 0.000 2.535 80 V HA -0.167 3.947 4.120 -0.010 0.000 0.246 80 V C 1.491 177.537 176.094 -0.081 0.000 1.045 80 V CA 1.190 63.359 62.300 -0.219 0.000 1.058 80 V CB -0.560 31.113 31.823 -0.249 0.000 0.689 80 V HN 0.218 nan 8.190 nan 0.000 0.461 81 Y N 0.284 120.461 120.300 -0.204 0.000 2.373 81 Y HA -0.086 4.456 4.550 -0.013 0.000 0.293 81 Y C 2.534 178.441 175.900 0.011 0.000 1.129 81 Y CA 0.712 58.658 58.100 -0.256 0.000 1.226 81 Y CB -1.008 37.102 38.460 -0.583 0.000 1.000 81 Y HN 0.283 nan 8.280 nan 0.000 0.549 82 Q N 0.826 120.700 119.800 0.124 0.000 2.124 82 Q HA -0.184 4.150 4.340 -0.010 0.000 0.202 82 Q C 1.935 178.020 176.000 0.141 0.000 0.977 82 Q CA 1.864 57.757 55.803 0.149 0.000 0.850 82 Q CB -0.200 28.567 28.738 0.049 0.000 0.901 82 Q HN 0.567 nan 8.270 nan 0.000 0.429 83 Q N -1.098 118.753 119.800 0.086 0.000 2.020 83 Q HA -0.064 4.270 4.340 -0.010 0.000 0.198 83 Q C 2.131 178.198 176.000 0.111 0.000 0.974 83 Q CA 1.542 57.389 55.803 0.072 0.000 0.829 83 Q CB -0.001 28.754 28.738 0.029 0.000 0.894 83 Q HN 0.261 nan 8.270 nan 0.000 0.433 84 V N 0.651 120.644 119.914 0.131 0.000 2.317 84 V HA -0.328 3.786 4.120 -0.010 0.000 0.251 84 V C 2.352 178.580 176.094 0.225 0.000 1.065 84 V CA 2.053 64.442 62.300 0.148 0.000 1.049 84 V CB -0.811 31.103 31.823 0.153 0.000 0.651 84 V HN 0.391 nan 8.190 nan 0.000 0.450 85 S N -0.376 115.562 115.700 0.396 0.000 2.353 85 S HA -0.228 4.236 4.470 -0.010 0.000 0.222 85 S C 2.226 176.979 174.600 0.254 0.000 1.035 85 S CA 2.198 60.669 58.200 0.452 0.000 1.025 85 S CB -0.351 63.164 63.200 0.526 0.000 0.902 85 S HN 0.653 nan 8.310 nan 0.000 0.440 86 S N 1.556 117.364 115.700 0.180 0.000 2.359 86 S HA -0.053 4.411 4.470 -0.010 0.000 0.224 86 S C 1.992 176.642 174.600 0.084 0.000 1.035 86 S CA 1.067 59.335 58.200 0.114 0.000 1.018 86 S CB -0.411 62.837 63.200 0.080 0.000 0.876 86 S HN 0.507 nan 8.310 nan 0.000 0.448 87 R N 0.647 121.189 120.500 0.070 0.000 2.096 87 R HA -0.067 4.267 4.340 -0.010 0.000 0.240 87 R C 2.253 178.569 176.300 0.025 0.000 1.139 87 R CA 1.509 57.632 56.100 0.037 0.000 0.952 87 R CB -0.658 29.658 30.300 0.026 0.000 0.854 87 R HN 0.420 nan 8.270 nan 0.000 0.436 88 I N 0.437 121.014 120.570 0.011 0.000 2.179 88 I HA -0.301 3.863 4.170 -0.010 0.000 0.242 88 I C 2.428 178.581 176.117 0.061 0.000 1.088 88 I CA 1.003 62.280 61.300 -0.039 0.000 1.357 88 I CB -0.261 37.576 38.000 -0.273 0.000 1.051 88 I HN 0.148 nan 8.210 nan 0.000 0.409 89 M N 0.570 120.246 119.600 0.127 0.000 2.073 89 M HA -0.247 4.227 4.480 -0.010 0.000 0.258 89 M C 2.068 178.417 176.300 0.081 0.000 1.070 89 M CA 1.820 57.194 55.300 0.123 0.000 1.103 89 M CB -1.773 30.891 32.600 0.107 0.000 1.321 89 M HN 0.282 nan 8.290 nan 0.000 0.405 90 N N 0.626 119.360 118.700 0.058 0.000 2.132 90 N HA -0.152 4.582 4.740 -0.010 0.000 0.191 90 N C 1.894 177.421 175.510 0.029 0.000 1.015 90 N CA 1.230 54.301 53.050 0.035 0.000 0.864 90 N CB -0.533 37.968 38.487 0.022 0.000 1.006 90 N HN 0.422 nan 8.380 nan 0.000 0.430 91 L N 0.531 121.778 121.223 0.041 0.000 2.083 91 L HA -0.119 4.215 4.340 -0.010 0.000 0.209 91 L C 2.172 179.113 176.870 0.119 0.000 1.083 91 L CA 0.831 55.704 54.840 0.055 0.000 0.752 91 L CB -0.360 41.738 42.059 0.066 0.000 0.899 91 L HN 0.132 nan 8.230 nan 0.000 0.433 92 L N -0.939 120.374 121.223 0.151 0.000 2.291 92 L HA -0.096 4.238 4.340 -0.010 0.000 0.214 92 L C 2.567 179.533 176.870 0.160 0.000 1.120 92 L CA 0.607 55.585 54.840 0.230 0.000 0.799 92 L CB -0.365 41.788 42.059 0.156 0.000 0.925 92 L HN 0.159 nan 8.230 nan 0.000 0.446 93 R N -0.078 120.466 120.500 0.074 0.000 2.293 93 R HA -0.129 4.205 4.340 -0.010 0.000 0.219 93 R C 1.855 178.147 176.300 -0.014 0.000 1.091 93 R CA 0.728 56.851 56.100 0.038 0.000 1.004 93 R CB -0.031 30.283 30.300 0.023 0.000 0.865 93 R HN 0.467 nan 8.270 nan 0.000 0.469 94 E N -0.422 119.716 120.200 -0.104 0.000 2.112 94 E HA -0.124 4.220 4.350 -0.010 0.000 0.190 94 E C 0.988 177.440 176.600 -0.248 0.000 0.979 94 E CA 0.865 57.121 56.400 -0.241 0.000 0.814 94 E CB 0.069 29.508 29.700 -0.435 0.000 0.762 94 E HN 0.398 nan 8.360 nan 0.000 0.460 95 Y N 0.475 120.785 120.300 0.017 0.000 2.632 95 Y HA 0.084 4.628 4.550 -0.010 0.000 0.301 95 Y C 0.674 176.591 175.900 0.029 0.000 1.172 95 Y CA 0.299 58.411 58.100 0.020 0.000 1.328 95 Y CB 0.383 38.853 38.460 0.017 0.000 1.016 95 Y HN -0.204 nan 8.280 nan 0.000 0.529 96 S N -1.413 114.359 115.700 0.119 0.000 2.714 96 S HA 0.162 4.627 4.470 -0.010 0.000 0.297 96 S C -0.174 174.465 174.600 0.065 0.000 0.993 96 S CA -0.745 57.511 58.200 0.093 0.000 0.844 96 S CB 0.303 63.572 63.200 0.115 0.000 1.043 96 S HN 0.128 nan 8.310 nan 0.000 0.457 97 E N 2.017 122.247 120.200 0.050 0.000 2.230 97 E HA 0.159 4.503 4.350 -0.010 0.000 0.192 97 E C -0.080 176.549 176.600 0.048 0.000 0.987 97 E CA 0.721 57.145 56.400 0.039 0.000 0.841 97 E CB 0.095 29.812 29.700 0.029 0.000 0.783 97 E HN 0.463 nan 8.360 nan 0.000 0.481 98 K N 1.209 121.644 120.400 0.058 0.000 2.231 98 K HA 0.360 4.674 4.320 -0.010 0.000 0.275 98 K C -0.641 176.009 176.600 0.084 0.000 1.105 98 K CA -0.084 56.241 56.287 0.062 0.000 0.931 98 K CB 0.689 33.224 32.500 0.059 0.000 1.296 98 K HN 0.058 nan 8.250 nan 0.000 0.446 99 I N 1.175 121.795 120.570 0.083 0.000 2.582 99 I HA 0.220 4.384 4.170 -0.010 0.000 0.292 99 I C -1.257 174.925 176.117 0.109 0.000 1.066 99 I CA -0.660 60.703 61.300 0.105 0.000 1.053 99 I CB 1.976 40.031 38.000 0.092 0.000 1.241 99 I HN 0.520 nan 8.210 nan 0.000 0.421 100 E N 7.557 127.851 120.200 0.157 0.000 2.165 100 E HA 0.417 4.761 4.350 -0.010 0.000 0.266 100 E C -1.262 175.447 176.600 0.181 0.000 0.889 100 E CA -0.672 55.828 56.400 0.166 0.000 0.756 100 E CB 1.512 31.325 29.700 0.189 0.000 1.131 100 E HN 0.554 nan 8.360 nan 0.000 0.411 101 I N 4.983 125.621 120.570 0.113 0.000 2.269 101 I HA 0.138 4.302 4.170 -0.010 0.000 0.293 101 I C 1.110 177.277 176.117 0.084 0.000 1.106 101 I CA -0.100 61.240 61.300 0.066 0.000 1.248 101 I CB 1.004 39.030 38.000 0.044 0.000 1.444 101 I HN 0.691 nan 8.210 nan 0.000 0.497 102 A N 4.773 127.662 122.820 0.116 0.000 1.855 102 A HA -0.057 4.257 4.320 -0.010 0.000 0.215 102 A C 1.304 178.924 177.584 0.059 0.000 1.191 102 A CA 1.683 53.808 52.037 0.148 0.000 0.613 102 A CB -0.117 19.048 19.000 0.275 0.000 0.829 102 A HN 0.659 nan 8.150 nan 0.000 0.442 103 S N -2.714 112.976 115.700 -0.017 0.000 2.911 103 S HA 0.523 4.987 4.470 -0.010 0.000 0.319 103 S C 0.657 175.223 174.600 -0.056 0.000 1.154 103 S CA 0.059 58.244 58.200 -0.025 0.000 0.857 103 S CB 0.484 63.657 63.200 -0.045 0.000 1.279 103 S HN 0.431 nan 8.310 nan 0.000 0.593 104 I N 1.037 121.612 120.570 0.009 0.000 3.176 104 I HA 0.029 4.193 4.170 -0.010 0.000 0.275 104 I C 0.091 176.146 176.117 -0.104 0.000 1.298 104 I CA 1.365 62.719 61.300 0.090 0.000 1.445 104 I CB -0.250 37.939 38.000 0.314 0.000 1.075 104 I HN 0.793 nan 8.210 nan 0.000 0.482 105 D N -0.353 119.790 120.400 -0.428 0.000 2.996 105 D HA 0.167 4.801 4.640 -0.010 0.000 0.343 105 D C -0.417 175.137 176.300 -1.244 0.000 1.574 105 D CA -0.256 53.039 54.000 -1.175 0.000 0.773 105 D CB -0.249 39.970 40.800 -0.968 0.000 1.241 105 D HN 0.261 nan 8.370 nan 0.000 0.469 106 E N -0.023 119.673 120.200 -0.840 0.000 2.291 106 E HA 0.687 5.031 4.350 -0.010 0.000 0.276 106 E C -1.643 174.648 176.600 -0.513 0.000 0.896 106 E CA -0.857 55.114 56.400 -0.716 0.000 0.774 106 E CB 2.266 31.769 29.700 -0.328 0.000 1.227 106 E HN 0.288 nan 8.360 nan 0.000 0.413 107 A N 3.026 125.491 122.820 -0.593 0.000 2.455 107 A HA 0.651 4.965 4.320 -0.010 0.000 0.300 107 A C -1.897 175.558 177.584 -0.215 0.000 1.040 107 A CA -0.527 51.350 52.037 -0.266 0.000 0.697 107 A CB 0.745 19.650 19.000 -0.158 0.000 1.265 107 A HN 0.536 nan 8.150 nan 0.000 0.407 108 Y N 1.204 121.578 120.300 0.122 0.000 2.341 108 Y HA 0.609 5.153 4.550 -0.010 0.000 0.337 108 Y C -0.374 175.595 175.900 0.116 0.000 1.014 108 Y CA -0.515 57.699 58.100 0.189 0.000 1.111 108 Y CB 1.757 40.328 38.460 0.186 0.000 1.194 108 Y HN 0.497 nan 8.280 nan 0.000 0.462 109 L N 3.639 125.017 121.223 0.259 0.000 2.341 109 L HA 0.343 4.677 4.340 -0.010 0.000 0.278 109 L C -0.612 176.364 176.870 0.177 0.000 1.005 109 L CA -0.632 54.316 54.840 0.180 0.000 0.818 109 L CB 1.519 43.659 42.059 0.135 0.000 1.259 109 L HN 0.523 nan 8.230 nan 0.000 0.418 110 D N 3.950 124.436 120.400 0.142 0.000 2.428 110 D HA 0.247 4.881 4.640 -0.010 0.000 0.221 110 D C 0.194 176.557 176.300 0.105 0.000 1.123 110 D CA -0.287 53.785 54.000 0.120 0.000 0.869 110 D CB 0.710 41.564 40.800 0.090 0.000 1.032 110 D HN 0.492 nan 8.370 nan 0.000 0.506 111 I N 0.860 121.497 120.570 0.112 0.000 3.478 111 I HA 0.273 4.437 4.170 -0.010 0.000 0.347 111 I C 0.106 176.272 176.117 0.083 0.000 1.443 111 I CA -0.516 60.844 61.300 0.100 0.000 1.097 111 I CB 0.273 38.339 38.000 0.109 0.000 1.598 111 I HN -0.037 nan 8.210 nan 0.000 0.474 112 S N 0.940 116.681 115.700 0.069 0.000 2.634 112 S HA 0.119 4.583 4.470 -0.010 0.000 0.221 112 S C 0.215 174.837 174.600 0.036 0.000 0.952 112 S CA 0.128 58.357 58.200 0.048 0.000 0.930 112 S CB -0.182 63.044 63.200 0.042 0.000 0.780 112 S HN 0.587 nan 8.310 nan 0.000 0.498 113 D N -0.001 120.424 120.400 0.043 0.000 2.602 113 D HA 0.178 4.812 4.640 -0.010 0.000 0.265 113 D C 0.808 177.133 176.300 0.043 0.000 1.454 113 D CA -0.002 54.019 54.000 0.035 0.000 0.795 113 D CB 0.502 41.322 40.800 0.032 0.000 1.140 113 D HN 0.029 nan 8.370 nan 0.000 0.486 114 K N -0.164 120.269 120.400 0.054 0.000 2.491 114 K HA 0.254 4.568 4.320 -0.010 0.000 0.211 114 K C 0.588 177.227 176.600 0.066 0.000 1.210 114 K CA 0.186 56.512 56.287 0.066 0.000 1.003 114 K CB 2.168 34.721 32.500 0.087 0.000 1.009 114 K HN 0.151 nan 8.250 nan 0.000 0.577 115 V N -2.442 117.506 119.914 0.057 0.000 3.230 115 V HA 0.487 4.601 4.120 -0.010 0.000 0.302 115 V C -0.158 175.956 176.094 0.033 0.000 1.421 115 V CA -0.991 61.342 62.300 0.054 0.000 1.065 115 V CB 2.304 34.172 31.823 0.075 0.000 1.097 115 V HN 0.008 nan 8.190 nan 0.000 0.460 116 R N 0.273 120.787 120.500 0.024 0.000 2.310 116 R HA 0.374 4.708 4.340 -0.010 0.000 0.199 116 R C -0.475 175.802 176.300 -0.037 0.000 0.891 116 R CA 0.555 56.652 56.100 -0.004 0.000 1.060 116 R CB 0.324 30.624 30.300 -0.001 0.000 1.188 116 R HN 0.951 nan 8.270 nan 0.000 0.607 117 D N -1.587 118.802 120.400 -0.019 0.000 2.636 117 D HA 0.053 4.687 4.640 -0.010 0.000 0.275 117 D C 0.112 176.438 176.300 0.043 0.000 1.130 117 D CA -0.763 53.200 54.000 -0.062 0.000 1.031 117 D CB 0.340 41.122 40.800 -0.031 0.000 1.451 117 D HN -0.248 nan 8.370 nan 0.000 0.505 118 Y N -0.005 120.317 120.300 0.036 0.000 2.497 118 Y HA 0.031 4.576 4.550 -0.010 0.000 0.292 118 Y C 2.510 178.453 175.900 0.072 0.000 1.137 118 Y CA 0.657 58.791 58.100 0.055 0.000 1.285 118 Y CB -0.375 38.109 38.460 0.040 0.000 0.991 118 Y HN 0.415 nan 8.280 nan 0.000 0.556 119 R N 0.476 121.089 120.500 0.188 0.000 2.090 119 R HA -0.118 4.216 4.340 -0.010 0.000 0.228 119 R C 1.721 178.113 176.300 0.153 0.000 1.110 119 R CA 1.405 57.577 56.100 0.121 0.000 0.973 119 R CB 0.017 30.351 30.300 0.056 0.000 0.869 119 R HN 0.347 nan 8.270 nan 0.000 0.440 120 E N -0.163 120.116 120.200 0.131 0.000 2.112 120 E HA -0.076 4.268 4.350 -0.010 0.000 0.190 120 E C 1.898 178.579 176.600 0.135 0.000 0.979 120 E CA 0.825 57.293 56.400 0.113 0.000 0.814 120 E CB 0.033 29.781 29.700 0.080 0.000 0.762 120 E HN 0.412 nan 8.360 nan 0.000 0.460 121 A N 0.909 123.837 122.820 0.179 0.000 1.858 121 A HA -0.239 4.075 4.320 -0.010 0.000 0.216 121 A C 2.032 179.710 177.584 0.157 0.000 1.190 121 A CA 1.480 53.626 52.037 0.182 0.000 0.617 121 A CB -0.972 18.203 19.000 0.291 0.000 0.827 121 A HN 0.425 nan 8.150 nan 0.000 0.443 122 Y N 1.487 121.824 120.300 0.061 0.000 2.207 122 Y HA -0.258 4.287 4.550 -0.010 0.000 0.287 122 Y C 2.219 178.119 175.900 0.000 0.000 1.156 122 Y CA 2.195 60.306 58.100 0.018 0.000 1.182 122 Y CB -0.122 38.350 38.460 0.019 0.000 0.979 122 Y HN 0.363 nan 8.280 nan 0.000 0.521 123 N N 0.086 118.900 118.700 0.190 0.000 2.216 123 N HA -0.144 4.590 4.740 -0.010 0.000 0.183 123 N C 1.788 177.279 175.510 -0.031 0.000 1.017 123 N CA 1.186 54.287 53.050 0.085 0.000 0.861 123 N CB -0.502 38.052 38.487 0.111 0.000 0.986 123 N HN 0.374 nan 8.380 nan 0.000 0.428 124 L N 1.402 122.611 121.223 -0.023 0.000 2.141 124 L HA 0.050 4.384 4.340 -0.010 0.000 0.209 124 L C 2.040 178.789 176.870 -0.201 0.000 1.094 124 L CA 1.355 56.143 54.840 -0.087 0.000 0.763 124 L CB -1.024 41.017 42.059 -0.029 0.000 0.908 124 L HN 0.083 nan 8.230 nan 0.000 0.437 125 G N -0.368 108.319 108.800 -0.189 0.000 2.484 125 G HA2 -0.266 3.688 3.960 -0.010 0.000 0.215 125 G HA3 -0.266 3.688 3.960 -0.010 0.000 0.215 125 G C 1.619 176.351 174.900 -0.281 0.000 1.219 125 G CA 1.028 45.979 45.100 -0.249 0.000 0.791 125 G HN 0.399 nan 8.290 nan 0.000 0.550 126 L N 0.259 121.296 121.223 -0.310 0.000 2.043 126 L HA -0.162 4.172 4.340 -0.010 0.000 0.212 126 L C 2.828 179.591 176.870 -0.179 0.000 1.075 126 L CA 1.871 56.566 54.840 -0.241 0.000 0.752 126 L CB -0.365 41.569 42.059 -0.209 0.000 0.891 126 L HN 0.412 nan 8.230 nan 0.000 0.432 127 E N 0.394 120.491 120.200 -0.171 0.000 2.070 127 E HA -0.268 4.076 4.350 -0.010 0.000 0.197 127 E C 2.263 178.727 176.600 -0.227 0.000 1.004 127 E CA 1.644 57.955 56.400 -0.147 0.000 0.805 127 E CB -0.089 29.536 29.700 -0.124 0.000 0.744 127 E HN 0.461 nan 8.360 nan 0.000 0.451 128 I N 0.655 120.988 120.570 -0.396 0.000 2.099 128 I HA -0.325 3.839 4.170 -0.010 0.000 0.239 128 I C 2.573 178.559 176.117 -0.218 0.000 1.066 128 I CA 1.452 62.484 61.300 -0.446 0.000 1.324 128 I CB -0.295 37.412 38.000 -0.489 0.000 1.037 128 I HN 0.088 nan 8.210 nan 0.000 0.401 129 K N 0.686 120.970 120.400 -0.195 0.000 2.032 129 K HA -0.246 4.068 4.320 -0.010 0.000 0.218 129 K C 1.940 178.473 176.600 -0.112 0.000 1.054 129 K CA 2.077 58.277 56.287 -0.146 0.000 0.941 129 K CB -0.362 32.050 32.500 -0.146 0.000 0.720 129 K HN 0.325 nan 8.250 nan 0.000 0.449 130 N N 1.089 119.729 118.700 -0.100 0.000 2.007 130 N HA -0.226 4.508 4.740 -0.010 0.000 0.197 130 N C 1.698 177.182 175.510 -0.043 0.000 1.050 130 N CA 1.456 54.467 53.050 -0.064 0.000 0.856 130 N CB -0.485 37.973 38.487 -0.049 0.000 1.050 130 N HN 0.100 nan 8.380 nan 0.000 0.423 131 K N 1.518 121.904 120.400 -0.024 0.000 2.071 131 K HA -0.129 4.185 4.320 -0.010 0.000 0.217 131 K C 2.020 178.617 176.600 -0.006 0.000 1.054 131 K CA 1.371 57.673 56.287 0.025 0.000 0.937 131 K CB -0.750 31.824 32.500 0.125 0.000 0.719 131 K HN 0.244 nan 8.250 nan 0.000 0.454 132 I N 0.044 120.590 120.570 -0.040 0.000 2.151 132 I HA -0.277 3.887 4.170 -0.010 0.000 0.243 132 I C 2.308 178.373 176.117 -0.087 0.000 1.080 132 I CA 1.212 62.461 61.300 -0.084 0.000 1.339 132 I CB -0.355 37.560 38.000 -0.142 0.000 1.039 132 I HN 0.233 nan 8.210 nan 0.000 0.409 133 L N 0.808 121.985 121.223 -0.078 0.000 2.131 133 L HA -0.192 4.142 4.340 -0.010 0.000 0.210 133 L C 2.304 179.148 176.870 -0.044 0.000 1.092 133 L CA 1.803 56.604 54.840 -0.065 0.000 0.759 133 L CB -0.494 41.530 42.059 -0.058 0.000 0.903 133 L HN 0.204 nan 8.230 nan 0.000 0.435 134 E N -0.824 119.357 120.200 -0.033 0.000 2.016 134 E HA -0.174 4.170 4.350 -0.010 0.000 0.190 134 E C 2.041 178.629 176.600 -0.020 0.000 0.985 134 E CA 1.071 57.459 56.400 -0.019 0.000 0.802 134 E CB -0.109 29.586 29.700 -0.008 0.000 0.762 134 E HN 0.324 nan 8.360 nan 0.000 0.448 135 K N 0.563 120.951 120.400 -0.020 0.000 2.057 135 K HA -0.078 4.236 4.320 -0.010 0.000 0.206 135 K C 1.431 178.014 176.600 -0.029 0.000 1.050 135 K CA 1.049 57.324 56.287 -0.020 0.000 0.935 135 K CB 0.119 32.610 32.500 -0.016 0.000 0.715 135 K HN 0.141 nan 8.250 nan 0.000 0.439 136 E N 0.666 120.837 120.200 -0.047 0.000 2.676 136 E HA -0.002 4.342 4.350 -0.010 0.000 0.222 136 E C -0.302 176.265 176.600 -0.055 0.000 0.968 136 E CA -0.048 56.321 56.400 -0.052 0.000 1.090 136 E CB 0.616 30.271 29.700 -0.076 0.000 1.066 136 E HN 0.224 nan 8.360 nan 0.000 0.496 137 K N 1.128 121.497 120.400 -0.051 0.000 3.071 137 K HA -0.199 4.115 4.320 -0.010 0.000 0.262 137 K C -0.345 176.218 176.600 -0.062 0.000 0.977 137 K CA 0.777 57.037 56.287 -0.045 0.000 0.721 137 K CB -2.225 30.260 32.500 -0.025 0.000 1.293 137 K HN 0.110 nan 8.250 nan 0.000 0.475 138 I N 2.473 122.983 120.570 -0.100 0.000 2.382 138 I HA 0.141 4.305 4.170 -0.010 0.000 0.286 138 I C 0.957 176.979 176.117 -0.158 0.000 1.002 138 I CA -0.235 60.983 61.300 -0.137 0.000 1.135 138 I CB 1.677 39.564 38.000 -0.189 0.000 1.288 138 I HN 0.365 nan 8.210 nan 0.000 0.448 139 T N 4.611 119.080 114.554 -0.142 0.000 2.910 139 T HA 0.671 5.015 4.350 -0.010 0.000 0.293 139 T C -0.047 174.571 174.700 -0.137 0.000 1.015 139 T CA -0.496 61.529 62.100 -0.125 0.000 1.094 139 T CB 1.709 70.523 68.868 -0.090 0.000 0.968 139 T HN 0.503 nan 8.240 nan 0.000 0.521 140 V N -0.700 119.150 119.914 -0.107 0.000 3.147 140 V HA 0.814 4.928 4.120 -0.010 0.000 0.306 140 V C -0.451 175.596 176.094 -0.078 0.000 1.209 140 V CA -0.928 61.333 62.300 -0.066 0.000 1.023 140 V CB 1.752 33.564 31.823 -0.018 0.000 1.059 140 V HN 1.042 nan 8.190 nan 0.000 0.435 141 T N 1.913 116.419 114.554 -0.080 0.000 2.902 141 T HA 0.762 5.106 4.350 -0.010 0.000 0.283 141 T C -0.544 174.088 174.700 -0.113 0.000 1.009 141 T CA -0.389 61.663 62.100 -0.080 0.000 1.051 141 T CB 1.603 70.448 68.868 -0.039 0.000 0.999 141 T HN 0.828 nan 8.240 nan 0.000 0.474 142 V N 1.298 121.158 119.914 -0.089 0.000 2.680 142 V HA 0.841 4.955 4.120 -0.010 0.000 0.309 142 V C 0.317 176.411 176.094 -0.002 0.000 1.052 142 V CA -0.761 61.490 62.300 -0.081 0.000 0.908 142 V CB 2.078 33.824 31.823 -0.129 0.000 1.001 142 V HN 1.057 nan 8.190 nan 0.000 0.431 143 G N 4.157 113.004 108.800 0.079 0.000 2.723 143 G HA2 0.758 4.712 3.960 -0.010 0.000 0.295 143 G HA3 0.758 4.712 3.960 -0.010 0.000 0.295 143 G C -1.260 173.707 174.900 0.113 0.000 1.464 143 G CA -0.396 44.775 45.100 0.117 0.000 1.012 143 G HN 0.569 nan 8.290 nan 0.000 0.522 144 I N 1.420 122.012 120.570 0.037 0.000 2.530 144 I HA 0.759 4.923 4.170 -0.010 0.000 0.297 144 I C 0.255 176.303 176.117 -0.115 0.000 1.011 144 I CA -0.564 60.740 61.300 0.008 0.000 1.107 144 I CB 2.259 40.250 38.000 -0.015 0.000 1.285 144 I HN 0.540 nan 8.210 nan 0.000 0.436 145 S N 2.205 117.903 115.700 -0.003 0.000 2.680 145 S HA 0.218 4.682 4.470 -0.010 0.000 0.276 145 S C -0.119 174.643 174.600 0.269 0.000 1.189 145 S CA -0.712 57.494 58.200 0.010 0.000 0.909 145 S CB 1.029 64.267 63.200 0.062 0.000 1.227 145 S HN 0.726 nan 8.310 nan 0.000 0.501 146 K N 0.573 121.140 120.400 0.279 0.000 2.525 146 K HA 0.168 4.482 4.320 -0.010 0.000 0.192 146 K C 0.174 176.906 176.600 0.221 0.000 1.029 146 K CA 0.690 57.126 56.287 0.248 0.000 1.029 146 K CB -0.593 32.014 32.500 0.179 0.000 0.814 146 K HN 0.458 nan 8.250 nan 0.000 0.503 147 N N -0.784 118.071 118.700 0.258 0.000 3.227 147 N HA 0.098 4.832 4.740 -0.010 0.000 0.241 147 N C -0.478 175.175 175.510 0.239 0.000 1.480 147 N CA -1.084 52.125 53.050 0.266 0.000 0.886 147 N CB 0.866 39.604 38.487 0.419 0.000 1.406 147 N HN -0.231 nan 8.380 nan 0.000 0.514 148 K N -0.358 120.151 120.400 0.182 0.000 2.026 148 K HA -0.042 4.272 4.320 -0.010 0.000 0.208 148 K C 1.382 177.987 176.600 0.010 0.000 1.048 148 K CA 1.709 58.008 56.287 0.021 0.000 0.929 148 K CB -0.415 31.822 32.500 -0.438 0.000 0.713 148 K HN 0.332 nan 8.250 nan 0.000 0.439 149 V N 0.828 120.701 119.914 -0.068 0.000 2.287 149 V HA -0.240 3.874 4.120 -0.010 0.000 0.248 149 V C 1.945 177.824 176.094 -0.358 0.000 1.053 149 V CA 1.818 63.917 62.300 -0.335 0.000 1.027 149 V CB -0.495 30.897 31.823 -0.719 0.000 0.646 149 V HN 0.177 nan 8.190 nan 0.000 0.447 150 F N -0.063 119.843 119.950 -0.073 0.000 2.615 150 F HA 0.221 4.742 4.527 -0.010 0.000 0.297 150 F C 2.178 177.953 175.800 -0.042 0.000 1.124 150 F CA 0.679 58.645 58.000 -0.058 0.000 1.451 150 F CB -0.524 38.460 39.000 -0.026 0.000 1.103 150 F HN 0.057 nan 8.300 nan 0.000 0.569 151 A N -0.029 122.864 122.820 0.122 0.000 1.897 151 A HA -0.150 4.164 4.320 -0.010 0.000 0.215 151 A C 2.247 179.806 177.584 -0.041 0.000 1.181 151 A CA 1.459 53.559 52.037 0.104 0.000 0.620 151 A CB -0.519 18.601 19.000 0.200 0.000 0.821 151 A HN 0.284 nan 8.150 nan 0.000 0.443 152 K N 0.022 120.222 120.400 -0.334 0.000 1.991 152 K HA -0.119 4.195 4.320 -0.010 0.000 0.212 152 K C 1.801 178.261 176.600 -0.233 0.000 1.049 152 K CA 1.839 57.683 56.287 -0.738 0.000 0.932 152 K CB -0.412 31.635 32.500 -0.755 0.000 0.717 152 K HN 0.451 nan 8.250 nan 0.000 0.441 153 I N 1.282 121.746 120.570 -0.176 0.000 2.185 153 I HA -0.341 3.823 4.170 -0.010 0.000 0.246 153 I C 2.527 178.648 176.117 0.006 0.000 1.088 153 I CA 1.301 62.548 61.300 -0.088 0.000 1.347 153 I CB -0.556 37.375 38.000 -0.114 0.000 1.041 153 I HN 0.344 nan 8.210 nan 0.000 0.415 154 A N 0.960 123.806 122.820 0.043 0.000 1.873 154 A HA -0.258 4.056 4.320 -0.010 0.000 0.218 154 A C 2.587 180.217 177.584 0.076 0.000 1.193 154 A CA 2.352 54.429 52.037 0.066 0.000 0.629 154 A CB -1.038 18.003 19.000 0.069 0.000 0.826 154 A HN 0.458 nan 8.150 nan 0.000 0.447 155 A N -0.358 122.539 122.820 0.127 0.000 1.902 155 A HA -0.203 4.111 4.320 -0.010 0.000 0.217 155 A C 1.766 179.415 177.584 0.110 0.000 1.181 155 A CA 1.976 54.106 52.037 0.155 0.000 0.623 155 A CB -0.706 18.498 19.000 0.340 0.000 0.818 155 A HN 0.483 nan 8.150 nan 0.000 0.443 156 D N -0.289 120.165 120.400 0.090 0.000 2.158 156 D HA -0.178 4.456 4.640 -0.010 0.000 0.197 156 D C 1.950 178.281 176.300 0.052 0.000 0.995 156 D CA 1.603 55.639 54.000 0.061 0.000 0.846 156 D CB -0.320 40.492 40.800 0.020 0.000 0.941 156 D HN 0.545 nan 8.370 nan 0.000 0.456 157 M N -0.306 119.321 119.600 0.045 0.000 2.288 157 M HA 0.015 4.489 4.480 -0.010 0.000 0.266 157 M C 2.042 178.364 176.300 0.037 0.000 1.072 157 M CA 0.986 56.309 55.300 0.037 0.000 1.132 157 M CB 0.168 32.789 32.600 0.034 0.000 1.386 157 M HN -0.043 nan 8.290 nan 0.000 0.432 158 A N 0.912 123.756 122.820 0.041 0.000 2.095 158 A HA 0.039 4.353 4.320 -0.010 0.000 0.212 158 A C 0.864 178.459 177.584 0.018 0.000 1.162 158 A CA -0.108 51.946 52.037 0.027 0.000 0.753 158 A CB -0.286 18.730 19.000 0.027 0.000 0.840 158 A HN 0.476 nan 8.150 nan 0.000 0.468 159 K N 1.316 121.739 120.400 0.038 0.000 2.469 159 K HA 0.265 4.579 4.320 -0.010 0.000 0.274 159 K C -2.576 174.036 176.600 0.020 0.000 0.983 159 K CA -0.887 55.425 56.287 0.043 0.000 0.974 159 K CB 0.020 32.582 32.500 0.104 0.000 0.913 159 K HN 0.141 nan 8.250 nan 0.000 0.493 160 P HA 0.060 nan 4.420 nan 0.000 0.287 160 P C -0.830 176.408 177.300 -0.103 0.000 1.296 160 P CA -0.652 62.382 63.100 -0.110 0.000 0.811 160 P CB 0.424 31.887 31.700 -0.394 0.000 1.211 161 N N -1.077 117.576 118.700 -0.077 0.000 2.689 161 N HA -0.155 4.579 4.740 -0.010 0.000 0.263 161 N C -0.114 175.357 175.510 -0.065 0.000 0.987 161 N CA 1.298 54.305 53.050 -0.071 0.000 0.782 161 N CB -1.298 37.148 38.487 -0.068 0.000 0.903 161 N HN 0.771 nan 8.380 nan 0.000 0.547 162 G N -0.362 108.403 108.800 -0.058 0.000 3.135 162 G HA2 0.810 4.764 3.960 -0.010 0.000 0.278 162 G HA3 0.810 4.764 3.960 -0.010 0.000 0.278 162 G C -1.047 173.811 174.900 -0.070 0.000 1.302 162 G CA -0.353 44.717 45.100 -0.050 0.000 0.880 162 G HN 0.491 nan 8.290 nan 0.000 0.574 163 I N -0.727 119.811 120.570 -0.053 0.000 2.785 163 I HA 0.674 4.838 4.170 -0.010 0.000 0.293 163 I C -1.458 174.678 176.117 0.030 0.000 1.446 163 I CA -0.745 60.500 61.300 -0.092 0.000 1.028 163 I CB 2.271 40.093 38.000 -0.296 0.000 1.349 163 I HN 0.808 nan 8.210 nan 0.000 0.438 164 K N 5.117 125.549 120.400 0.053 0.000 2.615 164 K HA 0.811 5.125 4.320 -0.010 0.000 0.291 164 K C -2.349 174.292 176.600 0.069 0.000 1.017 164 K CA -0.552 55.802 56.287 0.111 0.000 0.882 164 K CB 2.305 34.843 32.500 0.064 0.000 1.522 164 K HN 0.323 nan 8.250 nan 0.000 0.412 165 V N 2.723 122.649 119.914 0.019 0.000 2.808 165 V HA 0.480 4.594 4.120 -0.010 0.000 0.308 165 V C -0.835 175.176 176.094 -0.138 0.000 1.099 165 V CA -0.682 61.541 62.300 -0.129 0.000 0.920 165 V CB 1.850 33.540 31.823 -0.222 0.000 1.014 165 V HN 0.703 nan 8.190 nan 0.000 0.425 166 I N 3.325 123.791 120.570 -0.174 0.000 2.620 166 I HA 0.296 4.460 4.170 -0.010 0.000 0.280 166 I C 0.149 176.170 176.117 -0.161 0.000 1.143 166 I CA -0.683 60.552 61.300 -0.109 0.000 1.163 166 I CB 0.442 38.430 38.000 -0.020 0.000 1.461 166 I HN 0.732 nan 8.210 nan 0.000 0.530 167 D N 1.498 121.813 120.400 -0.141 0.000 2.341 167 D HA -0.112 4.522 4.640 -0.010 0.000 0.235 167 D C 0.709 177.044 176.300 0.059 0.000 1.265 167 D CA -0.018 54.018 54.000 0.060 0.000 0.888 167 D CB 0.812 41.713 40.800 0.169 0.000 1.192 167 D HN 0.242 nan 8.370 nan 0.000 0.462 168 D N -0.765 119.723 120.400 0.146 0.000 2.203 168 D HA -0.227 4.407 4.640 -0.010 0.000 0.199 168 D C 1.594 177.870 176.300 -0.041 0.000 0.997 168 D CA 1.768 55.781 54.000 0.022 0.000 0.863 168 D CB -0.159 40.658 40.800 0.029 0.000 0.928 168 D HN 0.776 nan 8.370 nan 0.000 0.458 169 E N 0.263 120.451 120.200 -0.019 0.000 2.072 169 E HA -0.192 4.152 4.350 -0.010 0.000 0.190 169 E C 1.902 178.466 176.600 -0.060 0.000 0.982 169 E CA 0.866 57.245 56.400 -0.035 0.000 0.803 169 E CB 0.055 29.745 29.700 -0.016 0.000 0.755 169 E HN 0.215 nan 8.360 nan 0.000 0.453 170 E N -0.061 120.099 120.200 -0.066 0.000 2.077 170 E HA -0.163 4.181 4.350 -0.010 0.000 0.193 170 E C 2.026 178.544 176.600 -0.138 0.000 0.989 170 E CA 1.537 57.891 56.400 -0.077 0.000 0.800 170 E CB 0.020 29.682 29.700 -0.063 0.000 0.746 170 E HN 0.169 nan 8.360 nan 0.000 0.452 171 V N 1.492 121.252 119.914 -0.256 0.000 2.317 171 V HA -0.359 3.755 4.120 -0.010 0.000 0.251 171 V C 2.116 178.022 176.094 -0.313 0.000 1.065 171 V CA 2.457 64.441 62.300 -0.528 0.000 1.049 171 V CB -0.597 30.816 31.823 -0.683 0.000 0.651 171 V HN 0.311 nan 8.190 nan 0.000 0.450 172 K N -0.380 119.913 120.400 -0.179 0.000 2.155 172 K HA -0.074 4.240 4.320 -0.010 0.000 0.203 172 K C 2.383 178.948 176.600 -0.058 0.000 1.052 172 K CA 0.881 57.109 56.287 -0.098 0.000 0.948 172 K CB -0.231 32.226 32.500 -0.071 0.000 0.728 172 K HN 0.350 nan 8.250 nan 0.000 0.448 173 R N 1.060 121.526 120.500 -0.056 0.000 2.073 173 R HA -0.057 4.277 4.340 -0.010 0.000 0.234 173 R C 2.351 178.645 176.300 -0.010 0.000 1.134 173 R CA 1.258 57.341 56.100 -0.029 0.000 0.952 173 R CB -0.325 29.958 30.300 -0.027 0.000 0.850 173 R HN 0.149 nan 8.270 nan 0.000 0.433 174 L N 0.247 121.468 121.223 -0.002 0.000 2.027 174 L HA -0.151 4.183 4.340 -0.010 0.000 0.206 174 L C 2.332 179.249 176.870 0.079 0.000 1.074 174 L CA 1.102 55.979 54.840 0.061 0.000 0.745 174 L CB -0.375 41.778 42.059 0.156 0.000 0.898 174 L HN 0.209 nan 8.230 nan 0.000 0.433 175 I N -0.448 120.168 120.570 0.075 0.000 2.479 175 I HA -0.337 3.827 4.170 -0.010 0.000 0.258 175 I C 2.638 178.772 176.117 0.028 0.000 1.165 175 I CA 1.342 62.688 61.300 0.076 0.000 1.422 175 I CB -0.264 37.760 38.000 0.041 0.000 1.087 175 I HN 0.281 nan 8.210 nan 0.000 0.441 176 R N 0.105 120.613 120.500 0.014 0.000 2.123 176 R HA 0.027 4.361 4.340 -0.010 0.000 0.209 176 R C 1.642 177.944 176.300 0.004 0.000 1.078 176 R CA 0.673 56.775 56.100 0.003 0.000 1.028 176 R CB 0.207 30.505 30.300 -0.004 0.000 0.939 176 R HN 0.390 nan 8.270 nan 0.000 0.463 177 E N 0.286 120.491 120.200 0.009 0.000 2.460 177 E HA 0.031 4.375 4.350 -0.010 0.000 0.200 177 E C -0.304 176.301 176.600 0.009 0.000 1.011 177 E CA -0.235 56.169 56.400 0.007 0.000 0.912 177 E CB 0.455 30.158 29.700 0.005 0.000 0.953 177 E HN -0.033 nan 8.360 nan 0.000 0.494 178 L N 3.014 124.249 121.223 0.019 0.000 2.361 178 L HA 0.097 4.431 4.340 -0.010 0.000 0.278 178 L C -0.123 176.743 176.870 -0.006 0.000 1.113 178 L CA -0.182 54.666 54.840 0.015 0.000 0.849 178 L CB 0.550 42.630 42.059 0.036 0.000 1.155 178 L HN -0.151 nan 8.230 nan 0.000 0.452 179 D N 4.506 124.899 120.400 -0.011 0.000 2.451 179 D HA -0.136 4.498 4.640 -0.010 0.000 0.254 179 D C 1.406 177.686 176.300 -0.033 0.000 1.204 179 D CA 0.487 54.475 54.000 -0.019 0.000 0.896 179 D CB 0.500 41.290 40.800 -0.016 0.000 1.136 179 D HN 0.739 nan 8.370 nan 0.000 0.499 180 I N 3.839 124.386 120.570 -0.039 0.000 2.399 180 I HA -0.324 3.840 4.170 -0.010 0.000 0.254 180 I C 1.937 178.020 176.117 -0.055 0.000 1.146 180 I CA 1.267 62.533 61.300 -0.057 0.000 1.412 180 I CB 0.150 38.116 38.000 -0.056 0.000 1.076 180 I HN 0.519 nan 8.210 nan 0.000 0.432 181 A N -0.430 122.366 122.820 -0.039 0.000 2.178 181 A HA -0.188 4.126 4.320 -0.010 0.000 0.218 181 A C 1.541 179.102 177.584 -0.039 0.000 1.157 181 A CA 1.575 53.592 52.037 -0.033 0.000 0.689 181 A CB -0.402 18.583 19.000 -0.024 0.000 0.787 181 A HN 0.441 nan 8.150 nan 0.000 0.465 182 D N -0.503 119.869 120.400 -0.047 0.000 2.325 182 D HA 0.180 4.814 4.640 -0.010 0.000 0.225 182 D C -0.151 176.098 176.300 -0.084 0.000 1.096 182 D CA 0.177 54.146 54.000 -0.052 0.000 0.844 182 D CB 0.349 41.125 40.800 -0.040 0.000 0.925 182 D HN 0.137 nan 8.370 nan 0.000 0.513 183 V N 2.323 122.177 119.914 -0.100 0.000 2.461 183 V HA 0.171 4.285 4.120 -0.010 0.000 0.275 183 V C -2.050 173.990 176.094 -0.090 0.000 1.047 183 V CA -1.707 60.503 62.300 -0.150 0.000 0.955 183 V CB 1.330 33.041 31.823 -0.187 0.000 0.988 183 V HN -0.121 nan 8.190 nan 0.000 0.471 184 P HA 0.147 nan 4.420 nan 0.000 0.256 184 P C 0.855 178.159 177.300 0.007 0.000 1.173 184 P CA 1.533 64.594 63.100 -0.065 0.000 0.768 184 P CB 0.242 31.875 31.700 -0.111 0.000 0.758 185 G N 3.065 111.848 108.800 -0.028 0.000 2.179 185 G HA2 -0.154 3.800 3.960 -0.010 0.000 0.220 185 G HA3 -0.154 3.800 3.960 -0.010 0.000 0.220 185 G C -0.110 174.786 174.900 -0.006 0.000 0.990 185 G CA -0.614 44.456 45.100 -0.049 0.000 0.646 185 G HN 0.451 nan 8.290 nan 0.000 0.517 186 I N 1.902 122.472 120.570 0.001 0.000 2.411 186 I HA 0.597 4.761 4.170 -0.010 0.000 0.284 186 I C 1.020 177.127 176.117 -0.016 0.000 1.012 186 I CA -0.349 60.950 61.300 -0.003 0.000 1.119 186 I CB 0.505 38.502 38.000 -0.005 0.000 1.261 186 I HN 0.142 nan 8.210 nan 0.000 0.448 187 G N 4.833 113.623 108.800 -0.016 0.000 2.702 187 G HA2 0.283 4.237 3.960 -0.010 0.000 0.254 187 G HA3 0.283 4.237 3.960 -0.010 0.000 0.254 187 G C 0.624 175.515 174.900 -0.014 0.000 1.380 187 G CA -0.457 44.633 45.100 -0.017 0.000 1.042 187 G HN 0.603 nan 8.290 nan 0.000 0.557 188 N N -0.757 117.936 118.700 -0.013 0.000 2.106 188 N HA -0.094 4.640 4.740 -0.010 0.000 0.188 188 N C 2.255 177.760 175.510 -0.009 0.000 1.029 188 N CA 0.695 53.739 53.050 -0.010 0.000 0.848 188 N CB 0.006 38.488 38.487 -0.008 0.000 1.007 188 N HN 0.331 nan 8.380 nan 0.000 0.423 189 I N 1.124 121.689 120.570 -0.009 0.000 2.099 189 I HA -0.250 3.914 4.170 -0.010 0.000 0.239 189 I C 2.114 178.227 176.117 -0.007 0.000 1.066 189 I CA 1.339 62.635 61.300 -0.007 0.000 1.324 189 I CB -0.590 37.406 38.000 -0.007 0.000 1.037 189 I HN 0.158 nan 8.210 nan 0.000 0.401 190 T N 0.694 115.243 114.554 -0.008 0.000 2.904 190 T HA -0.030 4.315 4.350 -0.010 0.000 0.267 190 T C 1.981 176.675 174.700 -0.010 0.000 1.059 190 T CA 1.102 63.198 62.100 -0.007 0.000 1.137 190 T CB -0.176 68.689 68.868 -0.005 0.000 0.879 190 T HN 0.455 nan 8.240 nan 0.000 0.467 191 A N 1.645 124.458 122.820 -0.011 0.000 1.877 191 A HA -0.142 4.172 4.320 -0.010 0.000 0.216 191 A C 2.214 179.791 177.584 -0.012 0.000 1.186 191 A CA 1.960 53.988 52.037 -0.014 0.000 0.620 191 A CB -0.617 18.375 19.000 -0.014 0.000 0.822 191 A HN 0.426 nan 8.150 nan 0.000 0.443 192 E N 0.411 120.606 120.200 -0.009 0.000 2.038 192 E HA -0.186 4.158 4.350 -0.010 0.000 0.195 192 E C 1.934 178.530 176.600 -0.006 0.000 1.000 192 E CA 1.952 58.348 56.400 -0.007 0.000 0.803 192 E CB -0.297 29.400 29.700 -0.005 0.000 0.750 192 E HN 0.606 nan 8.360 nan 0.000 0.448 193 K N -0.162 120.235 120.400 -0.005 0.000 2.113 193 K HA -0.155 4.159 4.320 -0.010 0.000 0.208 193 K C 2.251 178.847 176.600 -0.006 0.000 1.047 193 K CA 1.548 57.833 56.287 -0.004 0.000 0.928 193 K CB -0.284 32.214 32.500 -0.002 0.000 0.716 193 K HN 0.230 nan 8.250 nan 0.000 0.446 194 L N 0.733 121.949 121.223 -0.010 0.000 2.240 194 L HA -0.091 4.243 4.340 -0.010 0.000 0.211 194 L C 2.533 179.395 176.870 -0.013 0.000 1.106 194 L CA 0.829 55.661 54.840 -0.015 0.000 0.793 194 L CB -0.249 41.797 42.059 -0.021 0.000 0.927 194 L HN 0.148 nan 8.230 nan 0.000 0.446 195 K N 0.858 121.251 120.400 -0.011 0.000 2.148 195 K HA -0.183 4.132 4.320 -0.010 0.000 0.204 195 K C 2.045 178.640 176.600 -0.007 0.000 1.050 195 K CA 1.214 57.496 56.287 -0.010 0.000 0.942 195 K CB 0.148 32.643 32.500 -0.009 0.000 0.724 195 K HN 0.085 nan 8.250 nan 0.000 0.446 196 K N 0.276 120.673 120.400 -0.005 0.000 2.362 196 K HA 0.005 4.319 4.320 -0.010 0.000 0.200 196 K C 1.407 178.006 176.600 -0.002 0.000 1.046 196 K CA 0.652 56.938 56.287 -0.003 0.000 0.952 196 K CB 0.185 32.685 32.500 -0.001 0.000 0.753 196 K HN 0.173 nan 8.250 nan 0.000 0.466 197 L N -0.969 120.252 121.223 -0.004 0.000 2.607 197 L HA 0.174 4.508 4.340 -0.010 0.000 0.228 197 L C 0.991 177.858 176.870 -0.005 0.000 1.123 197 L CA 0.244 55.082 54.840 -0.003 0.000 0.890 197 L CB 0.498 42.555 42.059 -0.004 0.000 1.103 197 L HN 0.375 nan 8.230 nan 0.000 0.468 198 G N 0.938 109.734 108.800 -0.006 0.000 2.179 198 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.260 198 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.260 198 G C 0.268 175.162 174.900 -0.011 0.000 0.977 198 G CA -0.202 44.894 45.100 -0.007 0.000 0.641 198 G HN 0.296 nan 8.290 nan 0.000 0.533 199 I N 1.486 122.047 120.570 -0.014 0.000 2.308 199 I HA 0.233 4.397 4.170 -0.010 0.000 0.293 199 I C 0.812 176.916 176.117 -0.022 0.000 1.078 199 I CA -0.307 60.980 61.300 -0.021 0.000 1.292 199 I CB 0.626 38.609 38.000 -0.028 0.000 1.423 199 I HN 0.031 nan 8.210 nan 0.000 0.493 200 N N 5.243 123.931 118.700 -0.020 0.000 2.181 200 N HA 0.165 4.899 4.740 -0.010 0.000 0.207 200 N C -0.106 175.391 175.510 -0.022 0.000 1.182 200 N CA 0.169 53.207 53.050 -0.019 0.000 0.893 200 N CB 0.940 39.419 38.487 -0.014 0.000 1.032 200 N HN 0.474 nan 8.380 nan 0.000 0.513 201 K N 0.133 120.518 120.400 -0.024 0.000 2.509 201 K HA 0.330 4.644 4.320 -0.010 0.000 0.266 201 K C 1.017 177.597 176.600 -0.034 0.000 0.987 201 K CA -0.648 55.625 56.287 -0.024 0.000 0.868 201 K CB 1.483 33.975 32.500 -0.014 0.000 1.421 201 K HN -0.205 nan 8.250 nan 0.000 0.444 202 L N 0.756 121.958 121.223 -0.035 0.000 1.989 202 L HA -0.186 4.148 4.340 -0.010 0.000 0.211 202 L C 2.260 179.106 176.870 -0.039 0.000 1.071 202 L CA 1.310 56.120 54.840 -0.050 0.000 0.749 202 L CB -0.278 41.763 42.059 -0.029 0.000 0.890 202 L HN 0.428 nan 8.230 nan 0.000 0.431 203 V N -0.134 119.768 119.914 -0.020 0.000 2.764 203 V HA -0.341 3.773 4.120 -0.010 0.000 0.261 203 V C 1.846 177.927 176.094 -0.022 0.000 1.108 203 V CA 1.889 64.179 62.300 -0.017 0.000 1.129 203 V CB -0.524 31.294 31.823 -0.010 0.000 0.701 203 V HN 0.483 nan 8.190 nan 0.000 0.495 204 D N -0.470 119.915 120.400 -0.026 0.000 2.371 204 D HA -0.078 4.556 4.640 -0.010 0.000 0.221 204 D C 1.999 178.280 176.300 -0.032 0.000 0.986 204 D CA 1.506 55.491 54.000 -0.025 0.000 0.899 204 D CB 0.217 41.002 40.800 -0.024 0.000 0.902 204 D HN 0.720 nan 8.370 nan 0.000 0.530 205 T N -1.998 112.528 114.554 -0.047 0.000 3.081 205 T HA 0.069 4.413 4.350 -0.010 0.000 0.255 205 T C 2.128 176.794 174.700 -0.055 0.000 1.113 205 T CA 0.021 62.081 62.100 -0.065 0.000 1.082 205 T CB -0.098 68.710 68.868 -0.100 0.000 0.939 205 T HN 0.087 nan 8.240 nan 0.000 0.506 206 L N 1.807 123.010 121.223 -0.034 0.000 2.418 206 L HA 0.147 4.481 4.340 -0.010 0.000 0.218 206 L C 2.918 179.789 176.870 0.001 0.000 1.125 206 L CA 0.850 55.681 54.840 -0.015 0.000 0.835 206 L CB -0.487 41.567 42.059 -0.009 0.000 0.953 206 L HN 0.418 nan 8.230 nan 0.000 0.454 207 S N 0.053 115.752 115.700 -0.002 0.000 2.412 207 S HA 0.020 4.484 4.470 -0.010 0.000 0.223 207 S C 1.003 175.611 174.600 0.014 0.000 1.048 207 S CA -0.310 57.894 58.200 0.006 0.000 0.954 207 S CB -0.270 62.931 63.200 0.001 0.000 0.840 207 S HN 0.233 nan 8.310 nan 0.000 0.503 208 I N 2.540 123.114 120.570 0.007 0.000 2.815 208 I HA 0.047 4.211 4.170 -0.010 0.000 0.291 208 I C 0.476 176.618 176.117 0.042 0.000 1.209 208 I CA -0.106 61.204 61.300 0.017 0.000 1.431 208 I CB 0.551 38.554 38.000 0.005 0.000 1.351 208 I HN 0.413 nan 8.210 nan 0.000 0.585 209 E N 6.041 126.276 120.200 0.057 0.000 2.413 209 E HA -0.084 4.260 4.350 -0.010 0.000 0.263 209 E C 0.402 177.098 176.600 0.161 0.000 1.015 209 E CA 0.099 56.555 56.400 0.093 0.000 0.916 209 E CB 0.663 30.405 29.700 0.071 0.000 0.947 209 E HN 0.662 nan 8.360 nan 0.000 0.440 210 F N 4.026 123.979 119.950 0.004 0.000 2.031 210 F HA -0.227 4.294 4.527 -0.010 0.000 0.295 210 F C 1.438 177.242 175.800 0.006 0.000 1.133 210 F CA 1.636 59.640 58.000 0.006 0.000 1.188 210 F CB 0.127 39.131 39.000 0.007 0.000 0.974 210 F HN 0.597 nan 8.300 nan 0.000 0.473 211 D N 0.183 120.803 120.400 0.366 0.000 2.322 211 D HA -0.244 4.390 4.640 -0.010 0.000 0.210 211 D C 1.552 177.960 176.300 0.180 0.000 0.983 211 D CA 1.114 55.222 54.000 0.181 0.000 0.902 211 D CB -0.194 40.594 40.800 -0.019 0.000 0.905 211 D HN 0.247 nan 8.370 nan 0.000 0.483 212 K N -0.133 120.365 120.400 0.164 0.000 2.437 212 K HA 0.080 4.394 4.320 -0.010 0.000 0.198 212 K C 0.893 177.546 176.600 0.088 0.000 1.024 212 K CA 0.052 56.398 56.287 0.098 0.000 1.148 212 K CB 0.284 32.824 32.500 0.066 0.000 0.860 212 K HN 0.040 nan 8.250 nan 0.000 0.515 213 L N 0.389 121.688 121.223 0.127 0.000 2.519 213 L HA 0.177 4.512 4.340 -0.010 0.000 0.194 213 L C 1.872 178.789 176.870 0.078 0.000 1.072 213 L CA 1.001 55.868 54.840 0.044 0.000 0.845 213 L CB -0.241 41.778 42.059 -0.068 0.000 1.138 213 L HN 0.011 nan 8.230 nan 0.000 0.487 214 K N -0.289 120.237 120.400 0.210 0.000 2.218 214 K HA -0.159 4.155 4.320 -0.010 0.000 0.205 214 K C 1.684 178.364 176.600 0.133 0.000 1.046 214 K CA 1.599 58.035 56.287 0.248 0.000 0.933 214 K CB -0.347 32.423 32.500 0.449 0.000 0.728 214 K HN 0.456 nan 8.250 nan 0.000 0.454 215 G N 0.994 109.861 108.800 0.112 0.000 2.403 215 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.216 215 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.216 215 G C 1.380 176.307 174.900 0.045 0.000 1.154 215 G CA 0.710 45.850 45.100 0.066 0.000 0.784 215 G HN 0.344 nan 8.290 nan 0.000 0.538 216 M N 0.447 120.071 119.600 0.040 0.000 2.325 216 M HA 0.302 4.776 4.480 -0.010 0.000 0.265 216 M C 2.190 178.501 176.300 0.017 0.000 1.094 216 M CA 1.088 56.402 55.300 0.024 0.000 1.161 216 M CB 0.062 32.672 32.600 0.017 0.000 1.358 216 M HN 0.306 nan 8.290 nan 0.000 0.446 217 I N -2.996 117.584 120.570 0.016 0.000 4.070 217 I HA 0.512 4.676 4.170 -0.010 0.000 0.328 217 I C 0.469 176.596 176.117 0.016 0.000 1.298 217 I CA 0.216 61.522 61.300 0.010 0.000 1.173 217 I CB 0.046 38.047 38.000 0.001 0.000 1.051 217 I HN 0.320 nan 8.210 nan 0.000 0.409 218 G N 2.365 111.184 108.800 0.031 0.000 2.697 218 G HA2 -0.161 3.793 3.960 -0.010 0.000 0.684 218 G HA3 -0.161 3.793 3.960 -0.010 0.000 0.684 218 G C 0.027 174.963 174.900 0.060 0.000 1.274 218 G CA 0.048 45.171 45.100 0.039 0.000 0.806 218 G HN 0.401 nan 8.290 nan 0.000 0.644 219 E N 0.796 121.047 120.200 0.086 0.000 2.049 219 E HA -0.165 4.179 4.350 -0.010 0.000 0.198 219 E C 2.668 179.331 176.600 0.106 0.000 1.007 219 E CA 2.639 59.121 56.400 0.137 0.000 0.809 219 E CB -0.146 29.627 29.700 0.122 0.000 0.749 219 E HN 1.164 nan 8.360 nan 0.000 0.450 220 A N 1.109 123.969 122.820 0.066 0.000 1.845 220 A HA -0.207 4.107 4.320 -0.010 0.000 0.215 220 A C 2.174 179.796 177.584 0.062 0.000 1.195 220 A CA 1.876 53.945 52.037 0.054 0.000 0.616 220 A CB -0.595 18.416 19.000 0.018 0.000 0.832 220 A HN 0.237 nan 8.150 nan 0.000 0.443 221 K N -0.479 119.947 120.400 0.044 0.000 2.281 221 K HA -0.054 4.260 4.320 -0.010 0.000 0.203 221 K C 1.958 178.601 176.600 0.071 0.000 1.046 221 K CA 0.976 57.312 56.287 0.082 0.000 0.938 221 K CB -0.245 32.280 32.500 0.042 0.000 0.737 221 K HN 0.458 nan 8.250 nan 0.000 0.458 222 A N 1.360 124.175 122.820 -0.008 0.000 1.854 222 A HA -0.126 4.188 4.320 -0.010 0.000 0.214 222 A C 1.728 179.200 177.584 -0.188 0.000 1.192 222 A CA 1.216 53.164 52.037 -0.148 0.000 0.611 222 A CB -0.255 18.601 19.000 -0.241 0.000 0.832 222 A HN 0.136 nan 8.150 nan 0.000 0.442 223 K N -1.024 119.319 120.400 -0.096 0.000 2.074 223 K HA -0.210 4.104 4.320 -0.010 0.000 0.209 223 K C 1.895 178.527 176.600 0.054 0.000 1.048 223 K CA 1.712 57.985 56.287 -0.024 0.000 0.926 223 K CB -0.718 31.835 32.500 0.087 0.000 0.713 223 K HN 0.612 nan 8.250 nan 0.000 0.444 224 Y N 2.274 122.553 120.300 -0.034 0.000 2.049 224 Y HA -0.217 4.327 4.550 -0.010 0.000 0.277 224 Y C 2.183 178.053 175.900 -0.050 0.000 1.143 224 Y CA 1.386 59.480 58.100 -0.010 0.000 1.115 224 Y CB -0.739 37.698 38.460 -0.038 0.000 0.975 224 Y HN -0.096 nan 8.280 nan 0.000 0.487 225 L N -0.234 120.843 121.223 -0.244 0.000 2.042 225 L HA -0.280 4.054 4.340 -0.010 0.000 0.210 225 L C 2.498 179.228 176.870 -0.235 0.000 1.076 225 L CA 1.885 56.520 54.840 -0.340 0.000 0.749 225 L CB -0.757 41.184 42.059 -0.197 0.000 0.893 225 L HN 0.320 nan 8.230 nan 0.000 0.432 226 I N -0.300 120.167 120.570 -0.171 0.000 2.142 226 I HA -0.294 3.870 4.170 -0.010 0.000 0.240 226 I C 2.886 178.964 176.117 -0.064 0.000 1.078 226 I CA 1.589 62.815 61.300 -0.124 0.000 1.343 226 I CB -0.761 37.149 38.000 -0.150 0.000 1.046 226 I HN 0.349 nan 8.210 nan 0.000 0.405 227 S N 1.806 117.490 115.700 -0.028 0.000 2.387 227 S HA -0.176 4.288 4.470 -0.010 0.000 0.230 227 S C 2.047 176.683 174.600 0.060 0.000 1.035 227 S CA 1.203 59.431 58.200 0.046 0.000 1.014 227 S CB -0.900 62.375 63.200 0.125 0.000 0.836 227 S HN 0.445 nan 8.310 nan 0.000 0.466 228 L N 1.063 122.264 121.223 -0.037 0.000 2.056 228 L HA 0.045 4.379 4.340 -0.010 0.000 0.207 228 L C 3.178 180.062 176.870 0.024 0.000 1.078 228 L CA 1.123 55.937 54.840 -0.043 0.000 0.749 228 L CB -0.733 41.120 42.059 -0.345 0.000 0.901 228 L HN 0.498 nan 8.230 nan 0.000 0.433 229 A N -0.032 122.768 122.820 -0.034 0.000 2.067 229 A HA -0.140 4.174 4.320 -0.010 0.000 0.219 229 A C 2.155 179.743 177.584 0.007 0.000 1.158 229 A CA 1.130 53.160 52.037 -0.012 0.000 0.661 229 A CB -0.362 18.613 19.000 -0.043 0.000 0.801 229 A HN 0.373 nan 8.150 nan 0.000 0.452 230 R N -0.933 119.575 120.500 0.014 0.000 2.317 230 R HA 0.069 4.403 4.340 -0.010 0.000 0.208 230 R C -0.063 176.255 176.300 0.030 0.000 0.914 230 R CA 0.408 56.520 56.100 0.019 0.000 1.060 230 R CB 0.098 30.410 30.300 0.020 0.000 1.015 230 R HN 0.347 nan 8.270 nan 0.000 0.498 231 D N 1.746 122.177 120.400 0.051 0.000 2.772 231 D HA -0.180 4.454 4.640 -0.010 0.000 0.233 231 D C -0.565 175.778 176.300 0.071 0.000 1.143 231 D CA 1.017 55.052 54.000 0.057 0.000 0.700 231 D CB -0.822 39.978 40.800 0.000 0.000 1.076 231 D HN 0.472 nan 8.370 nan 0.000 0.430 232 E N -0.257 119.997 120.200 0.091 0.000 2.869 232 E HA 0.056 4.400 4.350 -0.010 0.000 0.207 232 E C -0.386 176.272 176.600 0.097 0.000 0.986 232 E CA -0.481 55.962 56.400 0.072 0.000 1.131 232 E CB 0.547 30.275 29.700 0.046 0.000 1.098 232 E HN 0.367 nan 8.360 nan 0.000 0.459 233 Y N 1.161 121.484 120.300 0.038 0.000 2.341 233 Y HA 0.362 4.906 4.550 -0.010 0.000 0.340 233 Y C -0.946 174.984 175.900 0.050 0.000 0.997 233 Y CA -0.404 57.722 58.100 0.042 0.000 1.149 233 Y CB 0.569 39.052 38.460 0.038 0.000 1.171 233 Y HN -0.137 nan 8.280 nan 0.000 0.494 234 N N 5.023 123.334 118.700 -0.648 0.000 2.594 234 N HA 0.161 4.895 4.740 -0.010 0.000 0.280 234 N C -1.915 173.248 175.510 -0.578 0.000 1.156 234 N CA -0.600 52.160 53.050 -0.484 0.000 0.831 234 N CB 0.932 39.308 38.487 -0.185 0.000 1.379 234 N HN 0.491 nan 8.380 nan 0.000 0.536 235 E N 2.869 122.676 120.200 -0.655 0.000 2.129 235 E HA 0.319 4.663 4.350 -0.010 0.000 0.268 235 E C -2.331 174.156 176.600 -0.188 0.000 0.900 235 E CA -1.739 54.440 56.400 -0.369 0.000 0.755 235 E CB 1.826 31.370 29.700 -0.260 0.000 1.117 235 E HN 0.393 nan 8.360 nan 0.000 0.410 236 P HA 0.170 nan 4.420 nan 0.000 0.272 236 P C -0.046 177.220 177.300 -0.057 0.000 1.223 236 P CA -0.479 62.579 63.100 -0.070 0.000 0.784 236 P CB 0.894 32.564 31.700 -0.050 0.000 0.923 237 I N 2.764 123.321 120.570 -0.022 0.000 2.311 237 I HA 0.116 4.280 4.170 -0.010 0.000 0.297 237 I C 1.352 177.480 176.117 0.017 0.000 1.131 237 I CA 0.201 61.502 61.300 0.003 0.000 1.289 237 I CB -0.530 37.504 38.000 0.057 0.000 1.446 237 I HN 0.294 nan 8.210 nan 0.000 0.524 238 R N 3.144 123.649 120.500 0.009 0.000 2.589 238 R HA 0.664 4.998 4.340 -0.010 0.000 0.293 238 R C -0.513 175.809 176.300 0.035 0.000 0.963 238 R CA -0.735 55.375 56.100 0.018 0.000 0.905 238 R CB 0.574 30.876 30.300 0.004 0.000 1.144 238 R HN 0.326 nan 8.270 nan 0.000 0.459 239 T N 2.464 117.040 114.554 0.037 0.000 2.908 239 T HA 0.011 4.355 4.350 -0.010 0.000 0.301 239 T C 0.034 174.761 174.700 0.044 0.000 1.019 239 T CA 0.026 62.153 62.100 0.045 0.000 1.152 239 T CB 0.250 69.141 68.868 0.039 0.000 0.966 239 T HN 0.431 nan 8.240 nan 0.000 0.540 240 R N 2.506 123.038 120.500 0.052 0.000 2.265 240 R HA 0.463 4.797 4.340 -0.010 0.000 0.328 240 R C -1.272 175.063 176.300 0.058 0.000 0.969 240 R CA -0.540 55.591 56.100 0.052 0.000 0.832 240 R CB 0.738 31.073 30.300 0.058 0.000 1.139 240 R HN 0.455 nan 8.270 nan 0.000 0.457 241 V N 5.716 125.667 119.914 0.062 0.000 2.364 241 V HA 0.250 4.364 4.120 -0.010 0.000 0.272 241 V C 0.603 176.764 176.094 0.111 0.000 1.036 241 V CA -0.697 61.652 62.300 0.081 0.000 0.880 241 V CB 0.960 32.833 31.823 0.083 0.000 0.991 241 V HN 0.745 nan 8.190 nan 0.000 0.460 242 R N 4.189 124.769 120.500 0.133 0.000 2.500 242 R HA -0.040 4.294 4.340 -0.010 0.000 0.281 242 R C 0.916 177.384 176.300 0.280 0.000 0.953 242 R CA 0.769 56.980 56.100 0.185 0.000 1.108 242 R CB 0.335 30.752 30.300 0.195 0.000 0.901 242 R HN 0.686 nan 8.270 nan 0.000 0.410 243 K N 1.397 121.878 120.400 0.134 0.000 2.354 243 K HA 0.063 4.377 4.320 -0.010 0.000 0.194 243 K C 0.145 176.520 176.600 -0.376 0.000 1.045 243 K CA 0.545 56.784 56.287 -0.080 0.000 1.026 243 K CB 0.680 33.127 32.500 -0.088 0.000 0.866 243 K HN 0.732 nan 8.250 nan 0.000 0.530 244 S N -0.019 115.642 115.700 -0.065 0.000 2.671 244 S HA 0.699 5.163 4.470 -0.010 0.000 0.277 244 S C -0.954 173.829 174.600 0.305 0.000 1.165 244 S CA -0.914 57.262 58.200 -0.040 0.000 0.822 244 S CB 1.855 65.006 63.200 -0.081 0.000 1.150 244 S HN 0.046 nan 8.310 nan 0.000 0.479 245 I N 0.189 120.950 120.570 0.319 0.000 2.735 245 I HA 0.610 4.774 4.170 -0.010 0.000 0.287 245 I C -0.112 176.159 176.117 0.256 0.000 1.452 245 I CA -0.383 61.084 61.300 0.277 0.000 1.061 245 I CB 2.001 40.172 38.000 0.285 0.000 1.383 245 I HN 1.119 nan 8.210 nan 0.000 0.425 246 G N 3.775 112.679 108.800 0.172 0.000 2.663 246 G HA2 0.838 4.792 3.960 -0.010 0.000 0.299 246 G HA3 0.838 4.792 3.960 -0.010 0.000 0.299 246 G C -1.993 172.985 174.900 0.130 0.000 1.372 246 G CA -0.771 44.424 45.100 0.157 0.000 0.781 246 G HN 0.608 nan 8.290 nan 0.000 0.491 247 R N -0.612 119.959 120.500 0.117 0.000 2.515 247 R HA 0.624 4.958 4.340 -0.010 0.000 0.278 247 R C -1.943 174.406 176.300 0.083 0.000 1.107 247 R CA -0.535 55.629 56.100 0.106 0.000 0.945 247 R CB 1.178 31.559 30.300 0.136 0.000 1.219 247 R HN 0.500 nan 8.270 nan 0.000 0.434 248 I N 5.681 126.290 120.570 0.065 0.000 2.474 248 I HA 0.518 4.682 4.170 -0.010 0.000 0.294 248 I C -0.216 175.936 176.117 0.059 0.000 1.005 248 I CA -1.123 60.207 61.300 0.050 0.000 1.113 248 I CB 2.053 40.070 38.000 0.028 0.000 1.289 248 I HN 0.638 nan 8.210 nan 0.000 0.436 249 V N 2.760 122.713 119.914 0.065 0.000 2.994 249 V HA 0.631 4.745 4.120 -0.010 0.000 0.318 249 V C -0.346 175.767 176.094 0.031 0.000 1.085 249 V CA -0.279 62.071 62.300 0.083 0.000 0.998 249 V CB 1.928 33.848 31.823 0.163 0.000 1.063 249 V HN 0.689 nan 8.190 nan 0.000 0.447 250 T N 4.524 119.094 114.554 0.026 0.000 2.770 250 T HA 0.561 4.906 4.350 -0.010 0.000 0.283 250 T C -0.151 174.478 174.700 -0.120 0.000 0.988 250 T CA -0.289 61.782 62.100 -0.048 0.000 0.957 250 T CB 0.765 69.620 68.868 -0.021 0.000 0.930 250 T HN 0.751 nan 8.240 nan 0.000 0.443 251 M N 3.037 122.437 119.600 -0.333 0.000 2.238 251 M HA 0.233 4.707 4.480 -0.010 0.000 0.347 251 M C 1.597 177.765 176.300 -0.220 0.000 1.173 251 M CA -0.377 54.554 55.300 -0.615 0.000 1.147 251 M CB 0.670 32.797 32.600 -0.789 0.000 1.547 251 M HN 0.392 nan 8.290 nan 0.000 0.455 252 K N 2.139 122.497 120.400 -0.071 0.000 2.442 252 K HA -0.074 4.240 4.320 -0.010 0.000 0.199 252 K C 0.007 176.614 176.600 0.011 0.000 1.044 252 K CA 1.185 57.499 56.287 0.044 0.000 0.941 252 K CB 0.177 32.759 32.500 0.137 0.000 0.759 252 K HN 0.668 nan 8.250 nan 0.000 0.472 253 R N -0.720 119.754 120.500 -0.044 0.000 2.858 253 R HA 0.130 4.464 4.340 -0.010 0.000 0.252 253 R C -1.613 174.650 176.300 -0.062 0.000 1.063 253 R CA -0.737 55.348 56.100 -0.026 0.000 0.955 253 R CB 0.012 30.316 30.300 0.007 0.000 1.259 253 R HN -0.158 nan 8.270 nan 0.000 0.477 254 N N 1.098 119.771 118.700 -0.045 0.000 2.305 254 N HA 0.219 4.953 4.740 -0.010 0.000 0.232 254 N C -0.499 174.984 175.510 -0.045 0.000 1.274 254 N CA 1.317 54.337 53.050 -0.051 0.000 0.870 254 N CB 0.531 39.000 38.487 -0.029 0.000 1.105 254 N HN 0.754 nan 8.380 nan 0.000 0.436 255 S N -0.679 114.992 115.700 -0.047 0.000 2.688 255 S HA 0.386 4.850 4.470 -0.010 0.000 0.269 255 S C -0.739 173.841 174.600 -0.033 0.000 1.060 255 S CA -0.931 57.249 58.200 -0.033 0.000 0.844 255 S CB 0.828 64.010 63.200 -0.029 0.000 1.095 255 S HN 0.583 nan 8.310 nan 0.000 0.466 256 R N 0.213 120.700 120.500 -0.022 0.000 2.531 256 R HA 0.289 4.623 4.340 -0.010 0.000 0.316 256 R C -0.070 176.221 176.300 -0.015 0.000 0.955 256 R CA -0.413 55.675 56.100 -0.020 0.000 1.120 256 R CB 0.288 30.579 30.300 -0.014 0.000 1.361 256 R HN 0.637 nan 8.270 nan 0.000 0.534 257 N N 2.310 121.003 118.700 -0.011 0.000 2.421 257 N HA -0.030 4.704 4.740 -0.010 0.000 0.260 257 N C 1.056 176.562 175.510 -0.007 0.000 1.173 257 N CA 0.093 53.140 53.050 -0.004 0.000 0.960 257 N CB 0.848 39.338 38.487 0.004 0.000 1.273 257 N HN 0.151 nan 8.380 nan 0.000 0.497 258 L N 3.462 124.679 121.223 -0.010 0.000 2.103 258 L HA -0.214 4.120 4.340 -0.010 0.000 0.215 258 L C 1.888 178.744 176.870 -0.024 0.000 1.080 258 L CA 1.659 56.487 54.840 -0.020 0.000 0.764 258 L CB 0.084 42.137 42.059 -0.010 0.000 0.890 258 L HN 0.525 nan 8.230 nan 0.000 0.435 259 E N -0.940 119.260 120.200 -0.001 0.000 2.358 259 E HA -0.156 4.188 4.350 -0.010 0.000 0.195 259 E C 1.919 178.532 176.600 0.022 0.000 1.010 259 E CA 0.555 56.961 56.400 0.010 0.000 0.856 259 E CB 0.098 29.814 29.700 0.026 0.000 0.795 259 E HN 0.628 nan 8.360 nan 0.000 0.504 260 E N 0.070 120.288 120.200 0.030 0.000 2.318 260 E HA 0.002 4.346 4.350 -0.010 0.000 0.193 260 E C 1.835 178.500 176.600 0.108 0.000 0.998 260 E CA 0.097 56.538 56.400 0.070 0.000 0.859 260 E CB 0.384 30.114 29.700 0.049 0.000 0.812 260 E HN 0.155 nan 8.360 nan 0.000 0.492 261 I N 0.470 121.060 120.570 0.034 0.000 2.429 261 I HA -0.146 4.018 4.170 -0.010 0.000 0.247 261 I C 2.303 178.413 176.117 -0.012 0.000 1.099 261 I CA 0.572 61.881 61.300 0.015 0.000 1.422 261 I CB -0.667 37.302 38.000 -0.051 0.000 1.112 261 I HN 0.013 nan 8.210 nan 0.000 0.430 262 K N 1.057 121.369 120.400 -0.147 0.000 2.097 262 K HA -0.225 4.089 4.320 -0.010 0.000 0.214 262 K C -0.317 176.010 176.600 -0.455 0.000 1.052 262 K CA 2.360 58.382 56.287 -0.442 0.000 0.932 262 K CB -1.151 31.122 32.500 -0.379 0.000 0.716 262 K HN 0.228 nan 8.250 nan 0.000 0.455 263 P HA -0.163 nan 4.420 nan 0.000 0.215 263 P C 0.788 178.033 177.300 -0.092 0.000 1.153 263 P CA 1.410 64.469 63.100 -0.068 0.000 0.853 263 P CB -0.038 31.591 31.700 -0.118 0.000 0.788 264 Y N -1.302 118.961 120.300 -0.061 0.000 2.220 264 Y HA -0.097 4.446 4.550 -0.012 0.000 0.291 264 Y C 2.343 178.217 175.900 -0.043 0.000 1.129 264 Y CA 0.626 58.707 58.100 -0.032 0.000 1.161 264 Y CB -1.184 37.255 38.460 -0.035 0.000 0.997 264 Y HN -0.149 nan 8.280 nan 0.000 0.522 265 L N -1.046 120.199 121.223 0.035 0.000 2.017 265 L HA -0.224 4.110 4.340 -0.010 0.000 0.208 265 L C 1.916 178.792 176.870 0.010 0.000 1.073 265 L CA 1.728 56.539 54.840 -0.047 0.000 0.745 265 L CB -0.658 41.276 42.059 -0.208 0.000 0.894 265 L HN 0.058 nan 8.230 nan 0.000 0.432 266 F N 0.012 119.920 119.950 -0.070 0.000 2.269 266 F HA -0.103 4.418 4.527 -0.010 0.000 0.301 266 F C 2.753 178.500 175.800 -0.088 0.000 1.082 266 F CA 1.222 59.099 58.000 -0.206 0.000 1.360 266 F CB -0.925 37.997 39.000 -0.129 0.000 1.041 266 F HN 0.135 nan 8.300 nan 0.000 0.512 267 R N 0.012 120.606 120.500 0.157 0.000 2.115 267 R HA -0.038 4.296 4.340 -0.010 0.000 0.226 267 R C 2.281 178.655 176.300 0.123 0.000 1.100 267 R CA 1.037 57.203 56.100 0.109 0.000 0.980 267 R CB -0.240 30.087 30.300 0.045 0.000 0.875 267 R HN 0.206 nan 8.270 nan 0.000 0.445 268 A N 0.764 123.663 122.820 0.132 0.000 1.898 268 A HA -0.056 4.258 4.320 -0.010 0.000 0.214 268 A C 2.045 179.751 177.584 0.203 0.000 1.183 268 A CA 0.800 52.926 52.037 0.148 0.000 0.622 268 A CB -0.330 18.744 19.000 0.124 0.000 0.824 268 A HN 0.258 nan 8.150 nan 0.000 0.444 269 I N -0.241 120.453 120.570 0.207 0.000 2.127 269 I HA -0.271 3.893 4.170 -0.010 0.000 0.241 269 I C 2.576 178.903 176.117 0.351 0.000 1.075 269 I CA 1.456 62.951 61.300 0.326 0.000 1.334 269 I CB -0.425 37.674 38.000 0.165 0.000 1.040 269 I HN 0.312 nan 8.210 nan 0.000 0.405 270 E N 1.036 121.376 120.200 0.232 0.000 2.048 270 E HA -0.273 4.071 4.350 -0.010 0.000 0.202 270 E C 2.001 178.745 176.600 0.241 0.000 1.021 270 E CA 1.740 58.273 56.400 0.221 0.000 0.825 270 E CB -0.485 29.305 29.700 0.150 0.000 0.756 270 E HN 0.580 nan 8.360 nan 0.000 0.454 271 E N 0.479 120.800 120.200 0.202 0.000 2.118 271 E HA -0.125 4.219 4.350 -0.010 0.000 0.195 271 E C 2.201 178.956 176.600 0.259 0.000 0.992 271 E CA 1.086 57.615 56.400 0.214 0.000 0.804 271 E CB -0.147 29.652 29.700 0.165 0.000 0.741 271 E HN 0.072 nan 8.360 nan 0.000 0.458 272 S N 0.409 116.272 115.700 0.272 0.000 2.382 272 S HA -0.143 4.321 4.470 -0.010 0.000 0.228 272 S C 1.699 176.355 174.600 0.094 0.000 1.027 272 S CA 0.969 59.324 58.200 0.258 0.000 0.991 272 S CB -0.276 63.214 63.200 0.484 0.000 0.823 272 S HN 0.316 nan 8.310 nan 0.000 0.469 273 Y N -0.361 119.977 120.300 0.063 0.000 2.457 273 Y HA -0.025 4.519 4.550 -0.011 0.000 0.292 273 Y C 2.205 178.137 175.900 0.053 0.000 1.125 273 Y CA 0.734 58.811 58.100 -0.038 0.000 1.254 273 Y CB -0.242 38.194 38.460 -0.039 0.000 1.012 273 Y HN 0.289 nan 8.280 nan 0.000 0.555 274 Y N 1.111 121.476 120.300 0.108 0.000 2.200 274 Y HA -0.205 4.339 4.550 -0.011 0.000 0.290 274 Y C 1.950 177.853 175.900 0.005 0.000 1.137 274 Y CA 1.436 59.568 58.100 0.054 0.000 1.163 274 Y CB -0.328 38.164 38.460 0.054 0.000 0.988 274 Y HN -0.037 nan 8.280 nan 0.000 0.518 275 K N 0.033 120.415 120.400 -0.031 0.000 1.985 275 K HA -0.173 4.141 4.320 -0.010 0.000 0.210 275 K C 2.157 178.648 176.600 -0.180 0.000 1.047 275 K CA 1.768 57.970 56.287 -0.142 0.000 0.932 275 K CB -0.697 31.787 32.500 -0.028 0.000 0.716 275 K HN 0.281 nan 8.250 nan 0.000 0.439 276 L N 1.291 122.396 121.223 -0.196 0.000 2.058 276 L HA -0.282 4.052 4.340 -0.010 0.000 0.226 276 L C 0.370 177.078 176.870 -0.271 0.000 1.089 276 L CA 1.425 56.077 54.840 -0.312 0.000 0.799 276 L CB -1.088 40.697 42.059 -0.457 0.000 0.900 276 L HN 0.496 nan 8.230 nan 0.000 0.442 277 D N -0.120 120.167 120.400 -0.187 0.000 3.478 277 D HA -0.244 4.390 4.640 -0.010 0.000 0.219 277 D C 0.607 176.823 176.300 -0.140 0.000 1.143 277 D CA 0.857 54.771 54.000 -0.143 0.000 1.047 277 D CB -0.011 40.685 40.800 -0.174 0.000 0.820 277 D HN 0.368 nan 8.370 nan 0.000 0.393 278 K N -0.325 120.014 120.400 -0.102 0.000 3.615 278 K HA -0.249 4.065 4.320 -0.010 0.000 0.269 278 K C 0.618 177.141 176.600 -0.129 0.000 1.107 278 K CA 1.344 57.577 56.287 -0.090 0.000 1.059 278 K CB -1.423 31.030 32.500 -0.079 0.000 1.317 278 K HN 0.681 nan 8.250 nan 0.000 0.494 279 R N 1.314 121.676 120.500 -0.230 0.000 2.340 279 R HA 0.299 4.633 4.340 -0.010 0.000 0.300 279 R C 0.231 176.387 176.300 -0.241 0.000 1.069 279 R CA -0.287 55.613 56.100 -0.333 0.000 0.984 279 R CB 0.495 30.357 30.300 -0.729 0.000 1.003 279 R HN -0.015 nan 8.270 nan 0.000 0.459 280 I N 6.035 126.552 120.570 -0.088 0.000 2.339 280 I HA 0.339 4.503 4.170 -0.010 0.000 0.290 280 I C -2.231 173.985 176.117 0.165 0.000 0.994 280 I CA -2.962 58.348 61.300 0.015 0.000 1.191 280 I CB 1.273 39.305 38.000 0.053 0.000 1.343 280 I HN 0.415 nan 8.210 nan 0.000 0.458 281 P HA 0.409 nan 4.420 nan 0.000 0.296 281 P C -0.456 176.977 177.300 0.221 0.000 1.301 281 P CA -0.648 62.663 63.100 0.351 0.000 0.862 281 P CB 1.990 33.956 31.700 0.444 0.000 1.046 282 K N 1.018 121.531 120.400 0.190 0.000 2.358 282 K HA 0.448 4.762 4.320 -0.010 0.000 0.197 282 K C 0.455 177.191 176.600 0.228 0.000 1.025 282 K CA -0.036 56.343 56.287 0.153 0.000 1.104 282 K CB 0.783 33.353 32.500 0.117 0.000 0.855 282 K HN 0.480 nan 8.250 nan 0.000 0.531 283 A N 1.659 124.620 122.820 0.235 0.000 2.398 283 A HA 0.599 4.913 4.320 -0.010 0.000 0.301 283 A C -1.399 176.333 177.584 0.247 0.000 1.041 283 A CA -0.697 51.480 52.037 0.232 0.000 0.711 283 A CB 1.080 20.180 19.000 0.167 0.000 1.240 283 A HN 0.244 nan 8.150 nan 0.000 0.420 284 I N 2.135 122.802 120.570 0.162 0.000 2.569 284 I HA 0.594 4.758 4.170 -0.010 0.000 0.296 284 I C -1.256 174.764 176.117 -0.162 0.000 1.028 284 I CA -0.514 60.765 61.300 -0.035 0.000 1.082 284 I CB 1.557 39.583 38.000 0.043 0.000 1.264 284 I HN 0.747 nan 8.210 nan 0.000 0.429 285 H N 6.070 125.011 119.070 -0.215 0.000 2.689 285 H HA 0.373 4.923 4.556 -0.010 0.000 0.346 285 H C -1.175 174.068 175.328 -0.142 0.000 1.037 285 H CA -0.616 55.351 56.048 -0.134 0.000 1.234 285 H CB 2.411 32.103 29.762 -0.115 0.000 1.572 285 H HN 0.292 nan 8.280 nan 0.000 0.524 286 V N 4.515 124.418 119.914 -0.019 0.000 2.407 286 V HA 0.192 4.306 4.120 -0.010 0.000 0.278 286 V C 0.203 176.296 176.094 -0.001 0.000 1.037 286 V CA -0.589 61.697 62.300 -0.023 0.000 0.900 286 V CB 1.447 33.255 31.823 -0.025 0.000 0.983 286 V HN 0.404 nan 8.190 nan 0.000 0.459 287 V N 3.978 123.887 119.914 -0.008 0.000 2.540 287 V HA 0.898 5.012 4.120 -0.010 0.000 0.302 287 V C 0.141 176.227 176.094 -0.014 0.000 1.035 287 V CA -0.436 61.861 62.300 -0.005 0.000 0.873 287 V CB 1.597 33.416 31.823 -0.006 0.000 0.992 287 V HN 1.018 nan 8.190 nan 0.000 0.428 288 A N 3.876 126.687 122.820 -0.016 0.000 2.449 288 A HA 0.880 5.194 4.320 -0.010 0.000 0.302 288 A C -1.180 176.392 177.584 -0.021 0.000 1.048 288 A CA -0.591 51.431 52.037 -0.025 0.000 0.708 288 A CB 2.160 21.141 19.000 -0.031 0.000 1.274 288 A HN 0.659 nan 8.150 nan 0.000 0.410 289 V N 3.099 122.998 119.914 -0.025 0.000 2.293 289 V HA 0.353 4.467 4.120 -0.010 0.000 0.275 289 V C 0.748 176.828 176.094 -0.022 0.000 1.021 289 V CA -0.085 62.204 62.300 -0.019 0.000 0.815 289 V CB 0.913 32.726 31.823 -0.015 0.000 1.025 289 V HN 1.128 nan 8.190 nan 0.000 0.448 290 T N 1.160 115.703 114.554 -0.018 0.000 2.854 290 T HA -0.037 4.307 4.350 -0.010 0.000 0.336 290 T C 1.394 176.085 174.700 -0.014 0.000 1.095 290 T CA 0.446 62.535 62.100 -0.018 0.000 1.118 290 T CB 0.451 69.312 68.868 -0.013 0.000 1.025 290 T HN 0.873 nan 8.240 nan 0.000 0.549 291 E N 1.344 121.536 120.200 -0.014 0.000 2.187 291 E HA -0.286 4.058 4.350 -0.010 0.000 0.199 291 E C 1.183 177.783 176.600 -0.000 0.000 1.004 291 E CA 1.718 58.113 56.400 -0.007 0.000 0.813 291 E CB -0.448 29.248 29.700 -0.007 0.000 0.736 291 E HN 0.892 nan 8.360 nan 0.000 0.468 292 D N 1.154 121.553 120.400 -0.001 0.000 2.349 292 D HA -0.048 4.586 4.640 -0.010 0.000 0.224 292 D C 1.070 177.371 176.300 0.002 0.000 1.029 292 D CA 0.292 54.293 54.000 0.002 0.000 0.879 292 D CB -0.120 40.680 40.800 -0.000 0.000 0.906 292 D HN 0.400 nan 8.370 nan 0.000 0.528 293 L N -1.030 120.193 121.223 -0.000 0.000 4.950 293 L HA -0.230 4.104 4.340 -0.010 0.000 0.413 293 L C 0.127 176.996 176.870 -0.002 0.000 1.020 293 L CA 0.550 55.390 54.840 -0.000 0.000 1.239 293 L CB -2.232 39.830 42.059 0.005 0.000 2.004 293 L HN 0.014 nan 8.230 nan 0.000 0.658 294 D N 0.434 120.832 120.400 -0.004 0.000 2.360 294 D HA 0.545 5.179 4.640 -0.010 0.000 0.242 294 D C 0.206 176.503 176.300 -0.006 0.000 1.184 294 D CA -0.033 53.964 54.000 -0.004 0.000 0.930 294 D CB 0.648 41.446 40.800 -0.004 0.000 1.161 294 D HN 0.192 nan 8.370 nan 0.000 0.447 295 I N 2.181 122.747 120.570 -0.006 0.000 2.359 295 I HA 0.219 4.383 4.170 -0.010 0.000 0.284 295 I C -0.717 175.396 176.117 -0.006 0.000 1.018 295 I CA -0.856 60.440 61.300 -0.007 0.000 1.173 295 I CB 1.425 39.420 38.000 -0.008 0.000 1.326 295 I HN 0.047 nan 8.210 nan 0.000 0.462 296 V N 4.938 124.849 119.914 -0.006 0.000 2.472 296 V HA 0.640 4.754 4.120 -0.010 0.000 0.290 296 V C 0.138 176.233 176.094 0.001 0.000 1.037 296 V CA -0.401 61.897 62.300 -0.003 0.000 0.908 296 V CB 1.558 33.377 31.823 -0.007 0.000 0.985 296 V HN 0.856 nan 8.190 nan 0.000 0.454 297 S N 4.880 120.587 115.700 0.012 0.000 2.566 297 S HA 0.721 5.185 4.470 -0.010 0.000 0.273 297 S C -1.175 173.447 174.600 0.038 0.000 1.157 297 S CA -1.107 57.110 58.200 0.029 0.000 0.938 297 S CB 2.255 65.484 63.200 0.050 0.000 1.087 297 S HN 0.568 nan 8.310 nan 0.000 0.474 298 R N 1.492 122.002 120.500 0.016 0.000 2.562 298 R HA 0.835 5.169 4.340 -0.010 0.000 0.298 298 R C 0.212 176.448 176.300 -0.107 0.000 0.961 298 R CA -0.412 55.675 56.100 -0.023 0.000 0.881 298 R CB 1.751 32.032 30.300 -0.032 0.000 1.159 298 R HN 0.990 nan 8.270 nan 0.000 0.450 299 G N 0.680 109.346 108.800 -0.224 0.000 2.733 299 G HA2 0.703 4.657 3.960 -0.010 0.000 0.288 299 G HA3 0.703 4.657 3.960 -0.010 0.000 0.288 299 G C -1.405 173.271 174.900 -0.373 0.000 1.373 299 G CA -0.579 44.176 45.100 -0.574 0.000 0.895 299 G HN 0.407 nan 8.290 nan 0.000 0.479 300 R N -0.923 119.354 120.500 -0.373 0.000 2.604 300 R HA 0.624 4.958 4.340 -0.010 0.000 0.270 300 R C -1.421 174.772 176.300 -0.178 0.000 1.052 300 R CA -0.340 55.611 56.100 -0.249 0.000 0.902 300 R CB 1.600 31.757 30.300 -0.239 0.000 1.233 300 R HN 0.573 nan 8.270 nan 0.000 0.455 301 T N 4.163 118.607 114.554 -0.183 0.000 2.823 301 T HA 0.561 4.905 4.350 -0.010 0.000 0.279 301 T C -0.903 173.694 174.700 -0.171 0.000 0.998 301 T CA -0.218 61.850 62.100 -0.054 0.000 0.994 301 T CB 0.448 69.306 68.868 -0.016 0.000 0.960 301 T HN 0.297 nan 8.240 nan 0.000 0.448 302 F N 3.272 123.169 119.950 -0.088 0.000 2.457 302 F HA 0.466 4.987 4.527 -0.010 0.000 0.330 302 F C -1.333 174.384 175.800 -0.139 0.000 1.069 302 F CA -2.263 55.627 58.000 -0.182 0.000 1.009 302 F CB 1.283 40.010 39.000 -0.456 0.000 1.276 302 F HN 0.333 nan 8.300 nan 0.000 0.492 303 P HA 0.093 nan 4.420 nan 0.000 0.263 303 P C -0.974 176.459 177.300 0.222 0.000 1.448 303 P CA 0.554 63.743 63.100 0.149 0.000 0.983 303 P CB 0.101 31.907 31.700 0.177 0.000 1.481 304 H N -3.344 115.843 119.070 0.196 0.000 2.948 304 H HA 0.475 5.025 4.556 -0.010 0.000 0.315 304 H C -0.513 174.883 175.328 0.112 0.000 1.360 304 H CA -0.900 55.226 56.048 0.130 0.000 1.125 304 H CB 0.496 30.321 29.762 0.105 0.000 1.844 304 H HN -0.115 nan 8.280 nan 0.000 0.529 305 G N 0.518 109.437 108.800 0.198 0.000 2.491 305 G HA2 0.389 4.343 3.960 -0.010 0.000 0.242 305 G HA3 0.389 4.343 3.960 -0.010 0.000 0.242 305 G C -0.075 174.863 174.900 0.063 0.000 1.266 305 G CA -0.626 44.541 45.100 0.112 0.000 0.844 305 G HN 0.489 nan 8.290 nan 0.000 0.571 306 I N 1.850 122.419 120.570 -0.001 0.000 2.312 306 I HA 0.172 4.336 4.170 -0.010 0.000 0.291 306 I C 0.799 176.969 176.117 0.088 0.000 1.031 306 I CA -0.335 60.925 61.300 -0.066 0.000 1.293 306 I CB 1.258 39.257 38.000 -0.002 0.000 1.403 306 I HN 0.511 nan 8.210 nan 0.000 0.484 307 S N 5.778 121.493 115.700 0.024 0.000 2.585 307 S HA 0.330 4.794 4.470 -0.010 0.000 0.277 307 S C 0.959 175.511 174.600 -0.080 0.000 1.241 307 S CA -0.821 57.369 58.200 -0.016 0.000 1.041 307 S CB 1.997 65.172 63.200 -0.041 0.000 0.987 307 S HN 0.591 nan 8.310 nan 0.000 0.512 308 K N 1.372 121.570 120.400 -0.337 0.000 2.052 308 K HA -0.248 4.066 4.320 -0.010 0.000 0.215 308 K C 1.814 178.408 176.600 -0.011 0.000 1.053 308 K CA 2.425 58.507 56.287 -0.342 0.000 0.934 308 K CB -0.469 31.729 32.500 -0.503 0.000 0.717 308 K HN 0.725 nan 8.250 nan 0.000 0.450 309 E N -0.161 119.947 120.200 -0.153 0.000 2.086 309 E HA -0.189 4.155 4.350 -0.010 0.000 0.200 309 E C 2.036 178.652 176.600 0.027 0.000 1.012 309 E CA 2.206 58.522 56.400 -0.140 0.000 0.812 309 E CB -0.680 28.935 29.700 -0.142 0.000 0.743 309 E HN 0.369 nan 8.360 nan 0.000 0.453 310 T N 0.483 115.051 114.554 0.024 0.000 2.674 310 T HA -0.152 4.192 4.350 -0.010 0.000 0.265 310 T C 2.013 176.797 174.700 0.140 0.000 1.039 310 T CA 1.485 63.613 62.100 0.046 0.000 1.150 310 T CB -0.611 68.201 68.868 -0.095 0.000 0.864 310 T HN 0.315 nan 8.240 nan 0.000 0.427 311 A N 0.471 123.407 122.820 0.193 0.000 1.948 311 A HA -0.155 4.159 4.320 -0.010 0.000 0.220 311 A C 2.102 179.878 177.584 0.320 0.000 1.177 311 A CA 1.599 53.841 52.037 0.342 0.000 0.636 311 A CB -1.160 18.151 19.000 0.517 0.000 0.815 311 A HN 0.608 nan 8.150 nan 0.000 0.449 312 Y N 0.889 121.256 120.300 0.111 0.000 2.109 312 Y HA -0.222 4.322 4.550 -0.010 0.000 0.285 312 Y C 3.155 179.168 175.900 0.188 0.000 1.131 312 Y CA 1.852 60.009 58.100 0.096 0.000 1.121 312 Y CB -0.221 38.136 38.460 -0.171 0.000 0.987 312 Y HN 0.387 nan 8.280 nan 0.000 0.495 313 S N -0.184 115.691 115.700 0.290 0.000 2.348 313 S HA -0.247 4.217 4.470 -0.010 0.000 0.221 313 S C 1.839 176.574 174.600 0.225 0.000 1.033 313 S CA 1.535 59.872 58.200 0.228 0.000 1.010 313 S CB -0.529 62.771 63.200 0.166 0.000 0.891 313 S HN 0.365 nan 8.310 nan 0.000 0.442 314 E N 2.237 122.580 120.200 0.239 0.000 2.110 314 E HA -0.141 4.203 4.350 -0.010 0.000 0.193 314 E C 2.154 178.869 176.600 0.191 0.000 0.988 314 E CA 1.540 58.089 56.400 0.248 0.000 0.804 314 E CB -0.474 29.456 29.700 0.383 0.000 0.745 314 E HN 0.598 nan 8.360 nan 0.000 0.458 315 S N -1.002 114.817 115.700 0.198 0.000 2.442 315 S HA -0.096 4.368 4.470 -0.010 0.000 0.236 315 S C 2.060 176.721 174.600 0.101 0.000 1.007 315 S CA 1.054 59.335 58.200 0.135 0.000 0.965 315 S CB -0.366 62.922 63.200 0.147 0.000 0.773 315 S HN 0.129 nan 8.310 nan 0.000 0.504 316 V N 1.781 121.782 119.914 0.146 0.000 2.379 316 V HA -0.080 4.034 4.120 -0.010 0.000 0.245 316 V C 2.640 178.776 176.094 0.070 0.000 1.044 316 V CA 1.807 64.167 62.300 0.100 0.000 1.036 316 V CB -0.589 31.332 31.823 0.164 0.000 0.664 316 V HN 0.467 nan 8.190 nan 0.000 0.453 317 K N -0.056 120.397 120.400 0.088 0.000 1.991 317 K HA -0.181 4.133 4.320 -0.010 0.000 0.212 317 K C 2.057 178.677 176.600 0.033 0.000 1.049 317 K CA 1.715 58.039 56.287 0.061 0.000 0.932 317 K CB -0.452 32.091 32.500 0.072 0.000 0.717 317 K HN 0.298 nan 8.250 nan 0.000 0.441 318 L N 0.736 121.978 121.223 0.031 0.000 1.956 318 L HA -0.264 4.070 4.340 -0.010 0.000 0.216 318 L C 2.470 179.338 176.870 -0.004 0.000 1.073 318 L CA 0.928 55.769 54.840 0.001 0.000 0.762 318 L CB -0.820 41.233 42.059 -0.010 0.000 0.889 318 L HN 0.235 nan 8.230 nan 0.000 0.433 319 L N -0.030 121.191 121.223 -0.003 0.000 2.034 319 L HA -0.323 4.011 4.340 -0.010 0.000 0.217 319 L C 2.548 179.410 176.870 -0.013 0.000 1.077 319 L CA 1.910 56.740 54.840 -0.017 0.000 0.769 319 L CB -0.977 41.062 42.059 -0.034 0.000 0.890 319 L HN 0.330 nan 8.230 nan 0.000 0.435 320 Q N -0.568 119.230 119.800 -0.003 0.000 2.061 320 Q HA -0.293 4.041 4.340 -0.010 0.000 0.204 320 Q C 2.391 178.390 176.000 -0.003 0.000 0.984 320 Q CA 2.174 57.977 55.803 0.000 0.000 0.846 320 Q CB -0.281 28.464 28.738 0.011 0.000 0.902 320 Q HN 0.562 nan 8.270 nan 0.000 0.421 321 K N 0.562 120.960 120.400 -0.003 0.000 2.113 321 K HA -0.190 4.125 4.320 -0.010 0.000 0.208 321 K C 1.959 178.554 176.600 -0.009 0.000 1.047 321 K CA 1.127 57.410 56.287 -0.007 0.000 0.928 321 K CB -0.101 32.391 32.500 -0.013 0.000 0.716 321 K HN 0.185 nan 8.250 nan 0.000 0.446 322 I N 0.435 120.998 120.570 -0.011 0.000 2.133 322 I HA -0.299 3.865 4.170 -0.010 0.000 0.238 322 I C 2.092 178.202 176.117 -0.012 0.000 1.074 322 I CA 0.664 61.957 61.300 -0.012 0.000 1.342 322 I CB -0.237 37.753 38.000 -0.015 0.000 1.053 322 I HN 0.147 nan 8.210 nan 0.000 0.404 323 L N 0.777 121.993 121.223 -0.012 0.000 2.079 323 L HA -0.234 4.100 4.340 -0.010 0.000 0.210 323 L C 2.424 179.289 176.870 -0.008 0.000 1.081 323 L CA 1.857 56.691 54.840 -0.011 0.000 0.752 323 L CB -1.038 41.014 42.059 -0.012 0.000 0.896 323 L HN 0.289 nan 8.230 nan 0.000 0.433 324 E N -0.874 119.323 120.200 -0.006 0.000 2.152 324 E HA -0.175 4.169 4.350 -0.010 0.000 0.192 324 E C 1.355 177.952 176.600 -0.005 0.000 0.983 324 E CA 1.007 57.404 56.400 -0.004 0.000 0.818 324 E CB 0.031 29.729 29.700 -0.002 0.000 0.758 324 E HN 0.561 nan 8.360 nan 0.000 0.467 325 E N 0.162 120.358 120.200 -0.006 0.000 2.476 325 E HA 0.062 4.406 4.350 -0.010 0.000 0.196 325 E C -0.410 176.186 176.600 -0.006 0.000 1.029 325 E CA -0.080 56.316 56.400 -0.006 0.000 0.896 325 E CB 0.629 30.325 29.700 -0.007 0.000 1.012 325 E HN -0.004 nan 8.360 nan 0.000 0.475 326 D N 0.732 121.128 120.400 -0.007 0.000 2.970 326 D HA -0.011 4.623 4.640 -0.010 0.000 0.230 326 D C -0.063 176.233 176.300 -0.008 0.000 1.276 326 D CA -0.117 53.879 54.000 -0.007 0.000 0.910 326 D CB 1.397 42.192 40.800 -0.009 0.000 1.590 326 D HN 0.128 nan 8.370 nan 0.000 0.551 327 E N 2.319 122.515 120.200 -0.007 0.000 2.479 327 E HA 0.116 4.460 4.350 -0.010 0.000 0.193 327 E C 0.150 176.745 176.600 -0.008 0.000 1.049 327 E CA -0.174 56.222 56.400 -0.007 0.000 0.870 327 E CB 0.638 30.335 29.700 -0.005 0.000 0.944 327 E HN 0.167 nan 8.360 nan 0.000 0.492 328 R N 1.297 121.791 120.500 -0.009 0.000 2.637 328 R HA 0.277 4.611 4.340 -0.010 0.000 0.269 328 R C 0.057 176.348 176.300 -0.014 0.000 1.089 328 R CA -0.370 55.723 56.100 -0.010 0.000 1.177 328 R CB 0.800 31.094 30.300 -0.010 0.000 1.091 328 R HN -0.024 nan 8.270 nan 0.000 0.540 329 K N 1.299 121.690 120.400 -0.015 0.000 2.154 329 K HA 0.298 4.612 4.320 -0.010 0.000 0.264 329 K C -0.094 176.489 176.600 -0.028 0.000 1.008 329 K CA -0.286 55.989 56.287 -0.021 0.000 0.937 329 K CB 0.723 33.211 32.500 -0.019 0.000 1.002 329 K HN 0.343 nan 8.250 nan 0.000 0.469 330 I N 2.839 123.385 120.570 -0.040 0.000 2.412 330 I HA 0.249 4.413 4.170 -0.010 0.000 0.296 330 I C 1.162 177.235 176.117 -0.074 0.000 0.987 330 I CA -0.351 60.916 61.300 -0.054 0.000 1.180 330 I CB 1.634 39.596 38.000 -0.063 0.000 1.340 330 I HN 0.804 nan 8.210 nan 0.000 0.455 331 R N 4.489 124.944 120.500 -0.075 0.000 2.350 331 R HA 0.346 4.680 4.340 -0.010 0.000 0.199 331 R C 0.209 176.438 176.300 -0.118 0.000 0.876 331 R CA -0.335 55.711 56.100 -0.090 0.000 1.062 331 R CB 0.554 30.825 30.300 -0.049 0.000 1.263 331 R HN 0.485 nan 8.270 nan 0.000 0.641 332 R N 0.662 121.110 120.500 -0.086 0.000 2.589 332 R HA 0.521 4.855 4.340 -0.010 0.000 0.293 332 R C -1.420 174.837 176.300 -0.072 0.000 0.963 332 R CA -0.891 55.163 56.100 -0.077 0.000 0.905 332 R CB 2.173 32.449 30.300 -0.039 0.000 1.144 332 R HN 0.046 nan 8.270 nan 0.000 0.459 333 I N 0.586 121.118 120.570 -0.063 0.000 2.656 333 I HA 0.647 4.811 4.170 -0.010 0.000 0.292 333 I C -0.663 175.454 176.117 0.001 0.000 1.144 333 I CA -0.053 61.223 61.300 -0.039 0.000 1.038 333 I CB 2.270 40.236 38.000 -0.057 0.000 1.244 333 I HN 0.771 nan 8.210 nan 0.000 0.420 334 G N 4.471 113.272 108.800 0.001 0.000 2.634 334 G HA2 0.677 4.631 3.960 -0.010 0.000 0.309 334 G HA3 0.677 4.631 3.960 -0.010 0.000 0.309 334 G C -2.121 172.778 174.900 -0.002 0.000 1.299 334 G CA -0.113 44.999 45.100 0.019 0.000 0.798 334 G HN 0.817 nan 8.290 nan 0.000 0.490 335 V N -0.960 118.949 119.914 -0.009 0.000 3.182 335 V HA 0.993 5.107 4.120 -0.010 0.000 0.308 335 V C -1.383 174.620 176.094 -0.150 0.000 1.240 335 V CA -0.953 61.286 62.300 -0.101 0.000 1.063 335 V CB 2.397 34.147 31.823 -0.122 0.000 1.076 335 V HN 1.184 nan 8.190 nan 0.000 0.446 336 R N 1.643 121.933 120.500 -0.350 0.000 2.536 336 R HA 0.534 4.868 4.340 -0.010 0.000 0.269 336 R C -2.480 173.540 176.300 -0.466 0.000 1.113 336 R CA -0.411 55.530 56.100 -0.265 0.000 0.948 336 R CB 1.536 31.771 30.300 -0.107 0.000 1.237 336 R HN 0.556 nan 8.270 nan 0.000 0.441 337 F N 2.196 122.204 119.950 0.096 0.000 2.444 337 F HA 0.558 5.079 4.527 -0.011 0.000 0.342 337 F C 0.155 175.948 175.800 -0.011 0.000 1.121 337 F CA -0.188 57.879 58.000 0.111 0.000 0.997 337 F CB 2.370 41.451 39.000 0.134 0.000 1.130 337 F HN 0.452 nan 8.300 nan 0.000 0.454 338 S N 1.268 116.984 115.700 0.027 0.000 2.841 338 S HA 0.495 4.959 4.470 -0.010 0.000 0.318 338 S C -0.860 173.549 174.600 -0.318 0.000 1.127 338 S CA -1.352 56.652 58.200 -0.325 0.000 0.883 338 S CB 1.216 64.312 63.200 -0.174 0.000 1.271 338 S HN 0.479 nan 8.310 nan 0.000 0.567 339 K N 0.592 120.784 120.400 -0.346 0.000 3.490 339 K HA -0.151 4.163 4.320 -0.010 0.000 0.273 339 K C -0.771 175.807 176.600 -0.037 0.000 0.916 339 K CA 0.399 56.594 56.287 -0.152 0.000 0.718 339 K CB -2.287 30.204 32.500 -0.015 0.000 1.477 339 K HN 0.411 nan 8.250 nan 0.000 0.452 340 F N 0.338 120.319 119.950 0.052 0.000 2.444 340 F HA 0.167 4.687 4.527 -0.010 0.000 0.297 340 F C 2.121 177.942 175.800 0.035 0.000 1.295 340 F CA -0.770 57.251 58.000 0.036 0.000 1.286 340 F CB 0.055 39.067 39.000 0.020 0.000 1.298 340 F HN 0.101 nan 8.300 nan 0.000 0.531 341 I N 0.000 120.719 120.570 0.248 0.000 2.984 341 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 341 I CA 0.000 61.385 61.300 0.141 0.000 1.566 341 I CB 0.000 38.061 38.000 0.102 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494