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 1s0n_1_A 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 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 I N 4.428 125.067 120.570 0.114 0.000 2.389 2 I HA 0.573 4.728 4.170 -0.025 0.000 0.288 2 I C -0.974 175.255 176.117 0.188 0.000 0.999 2 I CA -0.985 60.431 61.300 0.192 0.000 1.129 2 I CB 1.934 40.043 38.000 0.182 0.000 1.288 2 I HN 0.381 nan 8.210 nan 0.000 0.444 3 V N 7.150 127.194 119.914 0.217 0.000 2.495 3 V HA 0.444 4.549 4.120 -0.025 0.000 0.298 3 V C -0.346 175.880 176.094 0.221 0.000 1.031 3 V CA -0.658 61.772 62.300 0.216 0.000 0.871 3 V CB 2.398 34.361 31.823 0.232 0.000 0.988 3 V HN 0.513 nan 8.190 nan 0.000 0.432 4 L N 5.082 126.431 121.223 0.211 0.000 2.305 4 L HA 0.652 4.977 4.340 -0.025 0.000 0.284 4 L C -1.357 175.634 176.870 0.202 0.000 1.013 4 L CA -0.464 54.474 54.840 0.164 0.000 0.819 4 L CB 1.302 43.414 42.059 0.089 0.000 1.227 4 L HN 0.646 nan 8.230 nan 0.000 0.417 5 F N 5.696 125.624 119.950 -0.036 0.000 2.444 5 F HA 0.616 5.128 4.527 -0.025 0.000 0.342 5 F C -1.010 174.670 175.800 -0.199 0.000 1.121 5 F CA -0.600 57.286 58.000 -0.190 0.000 0.997 5 F CB 1.574 40.443 39.000 -0.218 0.000 1.130 5 F HN 0.092 nan 8.300 nan 0.000 0.454 6 V N 5.530 124.957 119.914 -0.810 0.000 2.417 6 V HA 0.341 4.446 4.120 -0.025 0.000 0.291 6 V C -1.092 174.355 176.094 -1.079 0.000 1.024 6 V CA -0.596 61.303 62.300 -0.669 0.000 0.861 6 V CB 1.624 33.263 31.823 -0.307 0.000 0.985 6 V HN 0.667 nan 8.190 nan 0.000 0.436 7 D N 4.820 124.760 120.400 -0.767 0.000 2.346 7 D HA 0.304 4.929 4.640 -0.025 0.000 0.255 7 D C -0.395 175.733 176.300 -0.287 0.000 1.276 7 D CA -0.475 53.098 54.000 -0.712 0.000 0.941 7 D CB 0.579 41.059 40.800 -0.534 0.000 1.199 7 D HN 0.143 nan 8.370 nan 0.000 0.537 8 F N 1.407 121.156 119.950 -0.335 0.000 2.623 8 F HA 0.042 4.553 4.527 -0.026 0.000 0.381 8 F C 1.468 177.184 175.800 -0.141 0.000 1.081 8 F CA -0.244 57.617 58.000 -0.230 0.000 1.293 8 F CB 0.022 38.822 39.000 -0.334 0.000 1.006 8 F HN 0.180 nan 8.300 nan 0.000 0.578 9 D N 2.904 123.337 120.400 0.055 0.000 2.350 9 D HA 0.017 4.642 4.640 -0.025 0.000 0.249 9 D C 0.441 176.565 176.300 -0.293 0.000 1.119 9 D CA -0.102 53.887 54.000 -0.018 0.000 0.886 9 D CB 0.411 41.217 40.800 0.010 0.000 1.195 9 D HN 0.655 nan 8.370 nan 0.000 0.437 10 Y N 0.478 120.836 120.300 0.096 0.000 2.955 10 Y HA -0.338 4.197 4.550 -0.025 0.000 0.222 10 Y C 0.753 176.681 175.900 0.046 0.000 1.048 10 Y CA -0.375 57.702 58.100 -0.039 0.000 0.865 10 Y CB -2.239 36.105 38.460 -0.194 0.000 1.080 10 Y HN 0.294 nan 8.280 nan 0.000 0.484 11 F N 1.504 121.346 119.950 -0.179 0.000 2.041 11 F HA -0.379 4.134 4.527 -0.022 0.000 0.296 11 F C 2.216 177.976 175.800 -0.066 0.000 1.147 11 F CA 2.392 60.333 58.000 -0.098 0.000 1.214 11 F CB -0.926 38.120 39.000 0.076 0.000 0.947 11 F HN 0.373 nan 8.300 nan 0.000 0.511 12 Y N 0.125 120.132 120.300 -0.487 0.000 2.241 12 Y HA -0.204 4.330 4.550 -0.027 0.000 0.286 12 Y C 2.523 178.053 175.900 -0.617 0.000 1.166 12 Y CA 0.767 58.253 58.100 -1.023 0.000 1.203 12 Y CB -1.863 36.098 38.460 -0.831 0.000 0.977 12 Y HN 0.202 nan 8.280 nan 0.000 0.529 13 A N -0.417 122.354 122.820 -0.082 0.000 1.854 13 A HA -0.205 4.100 4.320 -0.025 0.000 0.214 13 A C 2.285 179.907 177.584 0.063 0.000 1.192 13 A CA 1.460 53.525 52.037 0.047 0.000 0.611 13 A CB -0.865 18.250 19.000 0.192 0.000 0.832 13 A HN 0.435 nan 8.150 nan 0.000 0.442 14 Q N -0.245 119.585 119.800 0.050 0.000 2.077 14 Q HA -0.177 4.148 4.340 -0.025 0.000 0.206 14 Q C 2.069 177.988 176.000 -0.135 0.000 0.989 14 Q CA 2.270 58.039 55.803 -0.057 0.000 0.853 14 Q CB -0.286 28.181 28.738 -0.451 0.000 0.907 14 Q HN 0.449 nan 8.270 nan 0.000 0.418 15 V N 1.260 120.986 119.914 -0.313 0.000 2.469 15 V HA -0.234 3.871 4.120 -0.025 0.000 0.251 15 V C 2.205 178.253 176.094 -0.077 0.000 1.064 15 V CA 1.689 63.838 62.300 -0.252 0.000 1.066 15 V CB -0.547 31.031 31.823 -0.409 0.000 0.667 15 V HN 0.330 nan 8.190 nan 0.000 0.461 16 E N 0.348 120.524 120.200 -0.040 0.000 2.031 16 E HA -0.213 4.122 4.350 -0.025 0.000 0.193 16 E C 2.249 178.863 176.600 0.024 0.000 0.994 16 E CA 1.381 57.804 56.400 0.038 0.000 0.800 16 E CB -0.275 29.459 29.700 0.056 0.000 0.752 16 E HN 0.712 nan 8.360 nan 0.000 0.447 17 E N 0.408 120.624 120.200 0.028 0.000 2.097 17 E HA -0.151 4.184 4.350 -0.025 0.000 0.196 17 E C 2.172 178.785 176.600 0.022 0.000 1.000 17 E CA 1.150 57.574 56.400 0.039 0.000 0.804 17 E CB -0.063 29.684 29.700 0.078 0.000 0.740 17 E HN 0.015 nan 8.360 nan 0.000 0.454 18 V N 0.895 120.810 119.914 0.002 0.000 2.626 18 V HA -0.199 3.906 4.120 -0.025 0.000 0.252 18 V C 1.916 178.008 176.094 -0.003 0.000 1.067 18 V CA 1.124 63.419 62.300 -0.007 0.000 1.081 18 V CB -0.166 31.637 31.823 -0.032 0.000 0.686 18 V HN 0.195 nan 8.190 nan 0.000 0.468 19 L N 0.094 121.318 121.223 0.001 0.000 2.418 19 L HA 0.193 4.518 4.340 -0.025 0.000 0.218 19 L C 0.961 177.837 176.870 0.010 0.000 1.125 19 L CA 1.055 55.897 54.840 0.004 0.000 0.835 19 L CB -0.309 41.754 42.059 0.007 0.000 0.953 19 L HN 0.455 nan 8.230 nan 0.000 0.454 20 N N -1.246 117.464 118.700 0.016 0.000 2.710 20 N HA 0.193 4.918 4.740 -0.025 0.000 0.244 20 N C -2.258 173.264 175.510 0.021 0.000 1.321 20 N CA -1.524 51.537 53.050 0.019 0.000 0.758 20 N CB 1.109 39.611 38.487 0.024 0.000 1.284 20 N HN -0.231 nan 8.380 nan 0.000 0.530 21 P HA -0.200 nan 4.420 nan 0.000 0.218 21 P C 1.268 178.581 177.300 0.022 0.000 1.150 21 P CA 1.592 64.704 63.100 0.020 0.000 0.841 21 P CB 0.193 31.903 31.700 0.016 0.000 0.784 22 S N -1.421 114.292 115.700 0.021 0.000 2.493 22 S HA -0.118 4.337 4.470 -0.025 0.000 0.243 22 S C 1.717 176.331 174.600 0.023 0.000 0.991 22 S CA 0.903 59.116 58.200 0.021 0.000 0.957 22 S CB -1.453 61.760 63.200 0.021 0.000 0.756 22 S HN 0.135 nan 8.310 nan 0.000 0.521 23 L N 0.036 121.275 121.223 0.026 0.000 2.418 23 L HA 0.181 4.506 4.340 -0.025 0.000 0.218 23 L C 1.148 178.032 176.870 0.024 0.000 1.125 23 L CA 0.349 55.204 54.840 0.025 0.000 0.835 23 L CB -0.246 41.830 42.059 0.028 0.000 0.953 23 L HN 0.182 nan 8.230 nan 0.000 0.454 24 K N 0.257 120.674 120.400 0.028 0.000 2.448 24 K HA 0.152 4.458 4.320 -0.025 0.000 0.278 24 K C 1.097 177.709 176.600 0.020 0.000 1.009 24 K CA 0.802 57.106 56.287 0.030 0.000 0.995 24 K CB 0.489 33.010 32.500 0.035 0.000 0.917 24 K HN 0.227 nan 8.250 nan 0.000 0.481 25 G N 2.604 111.411 108.800 0.012 0.000 2.268 25 G HA2 -0.284 3.661 3.960 -0.025 0.000 0.240 25 G HA3 -0.284 3.661 3.960 -0.025 0.000 0.240 25 G C -0.284 174.623 174.900 0.011 0.000 1.010 25 G CA -0.003 45.103 45.100 0.010 0.000 0.618 25 G HN 0.536 nan 8.290 nan 0.000 0.516 26 K N 2.152 122.558 120.400 0.009 0.000 2.110 26 K HA 0.531 4.836 4.320 -0.025 0.000 0.263 26 K C -2.553 174.043 176.600 -0.007 0.000 0.975 26 K CA -1.864 54.430 56.287 0.013 0.000 0.895 26 K CB 1.992 34.502 32.500 0.017 0.000 1.060 26 K HN 0.102 nan 8.250 nan 0.000 0.448 27 P HA 0.037 nan 4.420 nan 0.000 0.271 27 P C -0.707 176.541 177.300 -0.088 0.000 1.220 27 P CA -0.171 62.908 63.100 -0.033 0.000 0.768 27 P CB 0.797 32.510 31.700 0.022 0.000 0.848 28 V N 4.647 124.487 119.914 -0.122 0.000 2.604 28 V HA 0.327 4.432 4.120 -0.025 0.000 0.305 28 V C 0.163 176.135 176.094 -0.203 0.000 1.043 28 V CA -0.692 61.523 62.300 -0.142 0.000 0.888 28 V CB 2.367 34.149 31.823 -0.069 0.000 0.995 28 V HN 0.272 nan 8.190 nan 0.000 0.429 29 V N 5.064 124.801 119.914 -0.295 0.000 2.380 29 V HA 0.338 4.443 4.120 -0.025 0.000 0.286 29 V C -0.213 175.783 176.094 -0.164 0.000 1.015 29 V CA -0.655 61.461 62.300 -0.306 0.000 0.834 29 V CB 1.706 33.162 31.823 -0.611 0.000 1.009 29 V HN 0.613 nan 8.190 nan 0.000 0.428 30 V N 4.239 124.110 119.914 -0.073 0.000 2.427 30 V HA 0.291 4.396 4.120 -0.025 0.000 0.268 30 V C 0.359 176.437 176.094 -0.027 0.000 1.046 30 V CA -0.137 62.169 62.300 0.009 0.000 0.970 30 V CB 0.432 32.305 31.823 0.084 0.000 1.001 30 V HN 1.004 nan 8.190 nan 0.000 0.476 31 C N 4.207 123.446 119.300 -0.102 0.000 2.595 31 C HA 0.764 5.209 4.460 -0.025 0.000 0.338 31 C C 0.152 174.960 174.990 -0.304 0.000 1.219 31 C CA -0.936 57.926 59.018 -0.260 0.000 1.811 31 C CB 1.570 29.003 27.740 -0.512 0.000 2.313 31 C HN 0.531 nan 8.230 nan 0.000 0.499 32 V N 1.879 121.626 119.914 -0.278 0.000 2.266 32 V HA 0.275 4.380 4.120 -0.025 0.000 0.271 32 V C -0.851 175.139 176.094 -0.174 0.000 1.032 32 V CA -0.004 62.207 62.300 -0.148 0.000 0.806 32 V CB -0.271 31.532 31.823 -0.033 0.000 1.052 32 V HN 0.677 nan 8.190 nan 0.000 0.449 33 F N 3.407 123.365 119.950 0.013 0.000 2.494 33 F HA 0.143 4.659 4.527 -0.018 0.000 0.369 33 F C 1.900 177.667 175.800 -0.054 0.000 1.098 33 F CA 0.103 58.085 58.000 -0.031 0.000 1.154 33 F CB 1.008 39.997 39.000 -0.018 0.000 1.103 33 F HN 0.596 nan 8.300 nan 0.000 0.549 34 S N 1.540 117.274 115.700 0.057 0.000 2.402 34 S HA 0.092 4.547 4.470 -0.025 0.000 0.229 34 S C 1.950 176.542 174.600 -0.013 0.000 1.021 34 S CA 0.669 58.862 58.200 -0.012 0.000 0.974 34 S CB -0.379 62.768 63.200 -0.088 0.000 0.800 34 S HN 1.136 nan 8.310 nan 0.000 0.484 35 G N 1.508 110.288 108.800 -0.033 0.000 2.232 35 G HA2 -0.277 3.668 3.960 -0.025 0.000 0.226 35 G HA3 -0.277 3.668 3.960 -0.025 0.000 0.226 35 G C 1.038 175.910 174.900 -0.046 0.000 0.996 35 G CA 0.241 45.325 45.100 -0.026 0.000 0.626 35 G HN 0.458 nan 8.290 nan 0.000 0.509 36 R N -0.221 120.216 120.500 -0.105 0.000 2.082 36 R HA 0.162 4.487 4.340 -0.025 0.000 0.234 36 R C 1.503 177.842 176.300 0.065 0.000 1.136 36 R CA 2.093 58.172 56.100 -0.034 0.000 0.935 36 R CB -0.327 29.945 30.300 -0.047 0.000 0.842 36 R HN 0.778 nan 8.270 nan 0.000 0.430 37 F N -1.357 118.614 119.950 0.035 0.000 2.849 37 F HA 0.429 4.934 4.527 -0.038 0.000 0.341 37 F C -0.750 175.064 175.800 0.023 0.000 1.185 37 F CA -1.903 56.111 58.000 0.022 0.000 1.007 37 F CB 0.389 39.401 39.000 0.019 0.000 1.454 37 F HN -0.325 nan 8.300 nan 0.000 0.518 38 E N 1.264 121.712 120.200 0.413 0.000 2.406 38 E HA 0.134 4.469 4.350 -0.025 0.000 0.258 38 E C -0.590 176.192 176.600 0.304 0.000 1.043 38 E CA 0.889 57.429 56.400 0.234 0.000 0.929 38 E CB -0.677 29.120 29.700 0.162 0.000 0.969 38 E HN 0.605 nan 8.360 nan 0.000 0.462 39 D N 2.084 122.569 120.400 0.141 0.000 2.981 39 D HA -0.180 4.445 4.640 -0.025 0.000 0.223 39 D C -0.714 175.635 176.300 0.082 0.000 1.151 39 D CA 1.252 55.375 54.000 0.205 0.000 0.827 39 D CB -1.777 39.132 40.800 0.182 0.000 1.101 39 D HN 0.452 nan 8.370 nan 0.000 0.426 40 S N -0.831 114.666 115.700 -0.340 0.000 2.610 40 S HA 0.742 5.197 4.470 -0.025 0.000 0.273 40 S C 0.787 175.241 174.600 -0.242 0.000 1.274 40 S CA 0.506 58.253 58.200 -0.755 0.000 1.023 40 S CB 2.740 64.835 63.200 -1.841 0.000 0.962 40 S HN 1.062 nan 8.310 nan 0.000 0.523 41 G N 0.213 108.914 108.800 -0.165 0.000 2.331 41 G HA2 0.517 4.462 3.960 -0.025 0.000 0.402 41 G HA3 0.517 4.462 3.960 -0.025 0.000 0.402 41 G C -0.684 174.181 174.900 -0.059 0.000 1.275 41 G CA -0.331 44.715 45.100 -0.089 0.000 1.003 41 G HN 1.669 nan 8.290 nan 0.000 0.500 42 A N -1.483 121.299 122.820 -0.064 0.000 2.387 42 A HA 0.927 5.233 4.320 -0.025 0.000 0.298 42 A C -0.344 177.200 177.584 -0.065 0.000 1.165 42 A CA -0.230 51.781 52.037 -0.042 0.000 0.814 42 A CB 1.763 20.749 19.000 -0.023 0.000 1.357 42 A HN 1.857 nan 8.150 nan 0.000 0.443 43 V N 1.077 120.968 119.914 -0.039 0.000 2.407 43 V HA 0.466 4.571 4.120 -0.025 0.000 0.278 43 V C 1.241 177.309 176.094 -0.043 0.000 1.037 43 V CA 0.432 62.705 62.300 -0.046 0.000 0.900 43 V CB 0.834 32.640 31.823 -0.029 0.000 0.983 43 V HN 1.166 nan 8.190 nan 0.000 0.459 44 A N 3.936 126.736 122.820 -0.033 0.000 1.878 44 A HA 0.259 4.564 4.320 -0.025 0.000 0.213 44 A C 1.080 178.599 177.584 -0.108 0.000 1.192 44 A CA 1.421 53.439 52.037 -0.032 0.000 0.619 44 A CB 0.195 19.244 19.000 0.081 0.000 0.837 44 A HN 0.774 nan 8.150 nan 0.000 0.446 45 T N -2.745 111.750 114.554 -0.098 0.000 2.827 45 T HA 0.540 4.876 4.350 -0.025 0.000 0.328 45 T C -1.903 172.728 174.700 -0.115 0.000 1.598 45 T CA 0.145 62.165 62.100 -0.133 0.000 1.043 45 T CB 1.286 70.040 68.868 -0.191 0.000 1.447 45 T HN 1.131 nan 8.240 nan 0.000 0.491 46 A N 3.072 125.803 122.820 -0.148 0.000 2.414 46 A HA 0.773 5.078 4.320 -0.025 0.000 0.306 46 A C 0.019 177.452 177.584 -0.252 0.000 1.054 46 A CA -0.876 51.057 52.037 -0.174 0.000 0.724 46 A CB 1.144 20.044 19.000 -0.167 0.000 1.267 46 A HN 0.997 nan 8.150 nan 0.000 0.418 47 N N 0.598 119.136 118.700 -0.271 0.000 2.255 47 N HA 0.068 4.793 4.740 -0.025 0.000 0.253 47 N C 0.377 175.550 175.510 -0.562 0.000 1.313 47 N CA 0.347 53.067 53.050 -0.550 0.000 0.912 47 N CB -0.185 37.996 38.487 -0.510 0.000 1.145 47 N HN 0.589 nan 8.380 nan 0.000 0.511 48 Y N -1.335 118.634 120.300 -0.553 0.000 2.314 48 Y HA -0.058 4.478 4.550 -0.023 0.000 0.293 48 Y C 2.094 177.844 175.900 -0.251 0.000 1.129 48 Y CA 1.195 59.098 58.100 -0.329 0.000 1.201 48 Y CB -0.117 38.164 38.460 -0.298 0.000 0.999 48 Y HN 0.539 nan 8.280 nan 0.000 0.541 49 E N 0.167 120.309 120.200 -0.097 0.000 2.085 49 E HA -0.227 4.108 4.350 -0.025 0.000 0.194 49 E C 2.277 178.846 176.600 -0.052 0.000 0.994 49 E CA 1.436 57.794 56.400 -0.071 0.000 0.801 49 E CB -0.365 29.316 29.700 -0.031 0.000 0.743 49 E HN 0.444 nan 8.360 nan 0.000 0.453 50 A N 0.179 122.958 122.820 -0.068 0.000 2.016 50 A HA -0.041 4.264 4.320 -0.025 0.000 0.217 50 A C 1.948 179.512 177.584 -0.033 0.000 1.162 50 A CA 0.799 52.830 52.037 -0.010 0.000 0.662 50 A CB -0.109 18.837 19.000 -0.090 0.000 0.812 50 A HN 0.036 nan 8.150 nan 0.000 0.450 51 R N -0.086 120.338 120.500 -0.128 0.000 2.148 51 R HA -0.031 4.294 4.340 -0.025 0.000 0.223 51 R C 1.831 178.060 176.300 -0.118 0.000 1.088 51 R CA 1.110 57.137 56.100 -0.121 0.000 0.985 51 R CB -0.194 29.990 30.300 -0.193 0.000 0.880 51 R HN 0.464 nan 8.270 nan 0.000 0.451 52 K N -0.146 120.112 120.400 -0.235 0.000 2.173 52 K HA -0.160 4.145 4.320 -0.025 0.000 0.207 52 K C 0.820 177.144 176.600 -0.460 0.000 1.046 52 K CA 1.355 57.380 56.287 -0.437 0.000 0.929 52 K CB -0.054 31.959 32.500 -0.811 0.000 0.720 52 K HN 0.127 nan 8.250 nan 0.000 0.453 53 F N -0.607 119.338 119.950 -0.007 0.000 2.639 53 F HA 0.248 4.761 4.527 -0.023 0.000 0.300 53 F C 1.271 177.069 175.800 -0.003 0.000 1.109 53 F CA 0.090 58.089 58.000 -0.003 0.000 1.335 53 F CB 0.729 39.728 39.000 -0.001 0.000 1.014 53 F HN 0.123 nan 8.300 nan 0.000 0.537 54 G N -0.090 108.774 108.800 0.107 0.000 2.157 54 G HA2 -0.236 3.709 3.960 -0.025 0.000 0.239 54 G HA3 -0.236 3.709 3.960 -0.025 0.000 0.239 54 G C -0.049 174.881 174.900 0.050 0.000 0.982 54 G CA -0.032 45.109 45.100 0.069 0.000 0.650 54 G HN 0.113 nan 8.290 nan 0.000 0.527 55 V N 2.752 122.695 119.914 0.049 0.000 2.313 55 V HA 0.472 4.577 4.120 -0.025 0.000 0.252 55 V C 0.719 176.792 176.094 -0.034 0.000 1.112 55 V CA 0.660 62.971 62.300 0.018 0.000 0.984 55 V CB 0.309 32.142 31.823 0.017 0.000 1.157 55 V HN 0.654 nan 8.190 nan 0.000 0.493 56 K N 3.218 123.600 120.400 -0.031 0.000 2.346 56 K HA 0.917 5.222 4.320 -0.025 0.000 0.238 56 K C -0.173 176.395 176.600 -0.054 0.000 1.039 56 K CA -0.929 55.323 56.287 -0.059 0.000 0.861 56 K CB 1.888 34.357 32.500 -0.051 0.000 1.278 56 K HN 0.363 nan 8.250 nan 0.000 0.460 57 A N 0.107 122.884 122.820 -0.072 0.000 2.546 57 A HA 0.397 4.702 4.320 -0.025 0.000 0.243 57 A C 1.172 178.731 177.584 -0.042 0.000 1.063 57 A CA 1.078 53.075 52.037 -0.066 0.000 0.757 57 A CB -1.243 17.704 19.000 -0.088 0.000 0.991 57 A HN 1.228 nan 8.150 nan 0.000 0.503 58 G N 1.463 110.244 108.800 -0.032 0.000 2.313 58 G HA2 -0.209 3.736 3.960 -0.025 0.000 0.215 58 G HA3 -0.209 3.736 3.960 -0.025 0.000 0.215 58 G C 0.469 175.365 174.900 -0.006 0.000 1.023 58 G CA 0.036 45.125 45.100 -0.019 0.000 0.626 58 G HN 1.876 nan 8.290 nan 0.000 0.503 59 I N 0.567 121.137 120.570 -0.001 0.000 2.696 59 I HA 0.601 4.756 4.170 -0.025 0.000 0.284 59 I C -2.242 173.890 176.117 0.024 0.000 1.129 59 I CA -2.060 59.249 61.300 0.016 0.000 1.410 59 I CB 0.683 38.697 38.000 0.025 0.000 1.399 59 I HN -0.072 nan 8.210 nan 0.000 0.579 60 P HA 0.130 nan 4.420 nan 0.000 0.265 60 P C 0.751 178.091 177.300 0.066 0.000 1.193 60 P CA 0.148 63.279 63.100 0.050 0.000 0.765 60 P CB 0.595 32.338 31.700 0.072 0.000 0.823 61 I N 2.470 123.075 120.570 0.057 0.000 2.315 61 I HA -0.241 3.915 4.170 -0.025 0.000 0.251 61 I C 1.997 178.173 176.117 0.098 0.000 1.125 61 I CA 1.311 62.662 61.300 0.085 0.000 1.392 61 I CB -0.324 37.703 38.000 0.046 0.000 1.065 61 I HN 0.217 nan 8.210 nan 0.000 0.424 62 V N 0.444 120.421 119.914 0.106 0.000 2.548 62 V HA -0.175 3.931 4.120 -0.025 0.000 0.249 62 V C 2.422 178.561 176.094 0.076 0.000 1.055 62 V CA 1.519 63.876 62.300 0.095 0.000 1.065 62 V CB -0.467 31.440 31.823 0.141 0.000 0.681 62 V HN 0.369 nan 8.190 nan 0.000 0.462 63 E N 0.438 120.686 120.200 0.081 0.000 2.150 63 E HA -0.088 4.247 4.350 -0.025 0.000 0.193 63 E C 2.284 178.936 176.600 0.086 0.000 0.985 63 E CA 1.326 57.767 56.400 0.069 0.000 0.814 63 E CB -0.468 29.268 29.700 0.061 0.000 0.752 63 E HN 0.569 nan 8.360 nan 0.000 0.466 64 A N 1.290 124.184 122.820 0.122 0.000 1.968 64 A HA -0.125 4.180 4.320 -0.025 0.000 0.217 64 A C 2.007 179.733 177.584 0.237 0.000 1.169 64 A CA 1.078 53.224 52.037 0.183 0.000 0.638 64 A CB -0.171 18.982 19.000 0.255 0.000 0.812 64 A HN 0.079 nan 8.150 nan 0.000 0.446 65 K N -0.081 120.412 120.400 0.155 0.000 2.167 65 K HA -0.040 4.265 4.320 -0.025 0.000 0.203 65 K C 1.792 178.427 176.600 0.059 0.000 1.052 65 K CA 1.114 57.444 56.287 0.073 0.000 0.956 65 K CB -0.092 32.342 32.500 -0.109 0.000 0.735 65 K HN 0.401 nan 8.250 nan 0.000 0.451 66 K N 0.672 121.101 120.400 0.049 0.000 2.147 66 K HA -0.070 4.235 4.320 -0.025 0.000 0.205 66 K C 1.942 178.557 176.600 0.025 0.000 1.049 66 K CA 1.083 57.387 56.287 0.029 0.000 0.936 66 K CB -0.006 32.511 32.500 0.027 0.000 0.722 66 K HN 0.134 nan 8.250 nan 0.000 0.446 67 I N 0.009 120.607 120.570 0.047 0.000 2.585 67 I HA -0.081 4.074 4.170 -0.025 0.000 0.254 67 I C 0.941 177.055 176.117 -0.006 0.000 1.129 67 I CA 0.736 62.050 61.300 0.023 0.000 1.455 67 I CB 0.386 38.422 38.000 0.059 0.000 1.111 67 I HN -0.007 nan 8.210 nan 0.000 0.433 68 L N 2.363 123.627 121.223 0.069 0.000 2.625 68 L HA 0.245 4.571 4.340 -0.025 0.000 0.255 68 L C -1.607 175.365 176.870 0.170 0.000 1.493 68 L CA -0.900 53.983 54.840 0.070 0.000 0.796 68 L CB 1.023 43.133 42.059 0.084 0.000 1.064 68 L HN -0.084 nan 8.230 nan 0.000 0.516 69 P HA -0.180 nan 4.420 nan 0.000 0.219 69 P C 0.321 177.692 177.300 0.119 0.000 1.144 69 P CA 1.363 64.510 63.100 0.079 0.000 0.806 69 P CB 0.295 32.009 31.700 0.022 0.000 0.771 70 N N -0.719 118.057 118.700 0.127 0.000 2.328 70 N HA 0.251 4.976 4.740 -0.025 0.000 0.247 70 N C 0.439 176.042 175.510 0.156 0.000 1.165 70 N CA -0.153 52.971 53.050 0.124 0.000 0.873 70 N CB 0.676 39.200 38.487 0.061 0.000 1.125 70 N HN 0.130 nan 8.380 nan 0.000 0.513 71 A N 0.267 123.235 122.820 0.247 0.000 2.313 71 A HA 0.444 4.749 4.320 -0.025 0.000 0.261 71 A C 0.392 178.060 177.584 0.140 0.000 1.090 71 A CA -0.300 51.792 52.037 0.091 0.000 0.807 71 A CB 0.657 19.579 19.000 -0.130 0.000 1.055 71 A HN 0.017 nan 8.150 nan 0.000 0.492 72 V N 1.695 121.609 119.914 -0.001 0.000 2.389 72 V HA 0.157 4.262 4.120 -0.025 0.000 0.264 72 V C -0.952 175.133 176.094 -0.017 0.000 1.049 72 V CA 0.216 62.559 62.300 0.072 0.000 0.932 72 V CB -0.743 31.104 31.823 0.040 0.000 1.011 72 V HN 0.640 nan 8.190 nan 0.000 0.475 73 Y N 5.705 126.055 120.300 0.082 0.000 2.367 73 Y HA 0.604 5.160 4.550 0.010 0.000 0.342 73 Y C 0.223 176.209 175.900 0.143 0.000 0.979 73 Y CA -0.467 57.694 58.100 0.101 0.000 1.161 73 Y CB 1.070 39.617 38.460 0.145 0.000 1.155 73 Y HN 0.445 nan 8.280 nan 0.000 0.503 74 L N 6.196 127.539 121.223 0.200 0.000 2.333 74 L HA 0.598 4.923 4.340 -0.025 0.000 0.269 74 L C -2.431 174.561 176.870 0.203 0.000 1.010 74 L CA -2.412 52.551 54.840 0.206 0.000 0.818 74 L CB 2.372 44.513 42.059 0.137 0.000 1.306 74 L HN 0.367 nan 8.230 nan 0.000 0.430 75 P HA 0.121 nan 4.420 nan 0.000 0.285 75 P C -0.714 176.674 177.300 0.148 0.000 1.259 75 P CA -0.608 62.637 63.100 0.241 0.000 0.794 75 P CB 1.292 33.194 31.700 0.336 0.000 0.940 76 M N 4.502 124.175 119.600 0.121 0.000 2.260 76 M HA -0.011 4.454 4.480 -0.025 0.000 0.348 76 M C 0.230 176.529 176.300 -0.003 0.000 1.342 76 M CA 0.813 56.215 55.300 0.170 0.000 1.040 76 M CB 0.023 32.739 32.600 0.195 0.000 1.810 76 M HN 0.272 nan 8.290 nan 0.000 0.453 77 R N 4.012 124.343 120.500 -0.281 0.000 2.868 77 R HA 0.108 4.433 4.340 -0.025 0.000 0.289 77 R C 0.494 176.144 176.300 -1.084 0.000 1.443 77 R CA -0.459 55.296 56.100 -0.575 0.000 1.651 77 R CB 0.397 30.392 30.300 -0.509 0.000 1.242 77 R HN 0.642 nan 8.270 nan 0.000 0.621 78 K N 1.805 121.875 120.400 -0.550 0.000 2.113 78 K HA -0.220 4.085 4.320 -0.025 0.000 0.208 78 K C 1.017 177.433 176.600 -0.307 0.000 1.047 78 K CA 1.975 58.041 56.287 -0.369 0.000 0.928 78 K CB 0.345 32.806 32.500 -0.065 0.000 0.716 78 K HN 0.276 nan 8.250 nan 0.000 0.446 79 E N -0.217 119.838 120.200 -0.241 0.000 2.110 79 E HA -0.124 4.211 4.350 -0.025 0.000 0.193 79 E C 2.009 178.505 176.600 -0.174 0.000 0.988 79 E CA 1.314 57.634 56.400 -0.134 0.000 0.804 79 E CB -0.531 29.124 29.700 -0.076 0.000 0.745 79 E HN 0.109 nan 8.360 nan 0.000 0.458 80 V N 0.737 120.448 119.914 -0.338 0.000 2.237 80 V HA -0.291 3.814 4.120 -0.025 0.000 0.245 80 V C 1.988 177.978 176.094 -0.173 0.000 1.046 80 V CA 1.979 64.107 62.300 -0.287 0.000 1.007 80 V CB -0.843 30.744 31.823 -0.393 0.000 0.638 80 V HN 0.194 nan 8.190 nan 0.000 0.445 81 Y N 0.604 120.797 120.300 -0.178 0.000 2.151 81 Y HA -0.293 4.240 4.550 -0.028 0.000 0.284 81 Y C 2.630 178.598 175.900 0.113 0.000 1.166 81 Y CA 1.478 59.480 58.100 -0.164 0.000 1.163 81 Y CB -1.423 36.788 38.460 -0.414 0.000 0.974 81 Y HN 0.268 nan 8.280 nan 0.000 0.511 82 Q N 0.700 120.608 119.800 0.180 0.000 2.077 82 Q HA -0.239 4.086 4.340 -0.025 0.000 0.206 82 Q C 2.151 178.239 176.000 0.147 0.000 0.989 82 Q CA 2.184 58.094 55.803 0.178 0.000 0.853 82 Q CB -0.413 28.379 28.738 0.090 0.000 0.907 82 Q HN 0.625 nan 8.270 nan 0.000 0.418 83 Q N -1.183 118.667 119.800 0.083 0.000 2.079 83 Q HA -0.098 4.227 4.340 -0.025 0.000 0.200 83 Q C 2.090 178.144 176.000 0.090 0.000 0.974 83 Q CA 1.607 57.449 55.803 0.064 0.000 0.840 83 Q CB 0.060 28.812 28.738 0.024 0.000 0.898 83 Q HN 0.298 nan 8.270 nan 0.000 0.430 84 V N 0.143 120.126 119.914 0.116 0.000 2.287 84 V HA -0.301 3.804 4.120 -0.025 0.000 0.248 84 V C 2.291 178.497 176.094 0.187 0.000 1.053 84 V CA 1.949 64.325 62.300 0.126 0.000 1.027 84 V CB -0.919 30.974 31.823 0.118 0.000 0.646 84 V HN 0.379 nan 8.190 nan 0.000 0.447 85 S N -0.050 115.855 115.700 0.343 0.000 2.359 85 S HA -0.275 4.180 4.470 -0.025 0.000 0.223 85 S C 2.233 176.932 174.600 0.166 0.000 1.039 85 S CA 2.359 60.736 58.200 0.294 0.000 1.042 85 S CB -0.483 62.917 63.200 0.334 0.000 0.915 85 S HN 0.614 nan 8.310 nan 0.000 0.439 86 S N 1.223 117.003 115.700 0.134 0.000 2.387 86 S HA -0.074 4.381 4.470 -0.025 0.000 0.230 86 S C 1.971 176.612 174.600 0.067 0.000 1.035 86 S CA 1.170 59.424 58.200 0.089 0.000 1.014 86 S CB -0.355 62.886 63.200 0.067 0.000 0.836 86 S HN 0.526 nan 8.310 nan 0.000 0.466 87 R N 0.447 120.981 120.500 0.057 0.000 2.090 87 R HA 0.092 4.417 4.340 -0.025 0.000 0.228 87 R C 2.188 178.500 176.300 0.020 0.000 1.110 87 R CA 1.099 57.218 56.100 0.033 0.000 0.973 87 R CB -0.451 29.861 30.300 0.022 0.000 0.869 87 R HN 0.426 nan 8.270 nan 0.000 0.440 88 I N 0.509 121.077 120.570 -0.003 0.000 2.252 88 I HA -0.261 3.894 4.170 -0.025 0.000 0.245 88 I C 2.349 178.492 176.117 0.043 0.000 1.102 88 I CA 0.923 62.190 61.300 -0.055 0.000 1.385 88 I CB -0.231 37.588 38.000 -0.301 0.000 1.064 88 I HN 0.107 nan 8.210 nan 0.000 0.414 89 M N 0.629 120.289 119.600 0.100 0.000 2.065 89 M HA -0.203 4.262 4.480 -0.025 0.000 0.259 89 M C 2.113 178.466 176.300 0.088 0.000 1.071 89 M CA 1.750 57.120 55.300 0.116 0.000 1.109 89 M CB -1.727 30.936 32.600 0.105 0.000 1.313 89 M HN 0.250 nan 8.290 nan 0.000 0.408 90 N N 0.866 119.606 118.700 0.066 0.000 2.111 90 N HA -0.197 4.528 4.740 -0.025 0.000 0.197 90 N C 1.883 177.429 175.510 0.061 0.000 1.011 90 N CA 1.372 54.454 53.050 0.052 0.000 0.880 90 N CB -0.696 37.812 38.487 0.036 0.000 1.031 90 N HN 0.403 nan 8.380 nan 0.000 0.444 91 L N 0.789 122.055 121.223 0.071 0.000 2.013 91 L HA -0.174 4.151 4.340 -0.025 0.000 0.212 91 L C 2.252 179.244 176.870 0.203 0.000 1.073 91 L CA 1.060 55.964 54.840 0.107 0.000 0.753 91 L CB -0.588 41.535 42.059 0.108 0.000 0.890 91 L HN 0.174 nan 8.230 nan 0.000 0.432 92 L N -0.595 120.754 121.223 0.210 0.000 2.265 92 L HA -0.172 4.153 4.340 -0.025 0.000 0.215 92 L C 2.469 179.491 176.870 0.254 0.000 1.117 92 L CA 0.844 55.861 54.840 0.296 0.000 0.782 92 L CB -0.502 41.651 42.059 0.157 0.000 0.914 92 L HN 0.243 nan 8.230 nan 0.000 0.441 93 R N -0.127 120.452 120.500 0.131 0.000 2.316 93 R HA -0.072 4.253 4.340 -0.025 0.000 0.202 93 R C 1.349 177.654 176.300 0.009 0.000 1.029 93 R CA 0.391 56.535 56.100 0.073 0.000 1.018 93 R CB -0.024 30.303 30.300 0.045 0.000 0.888 93 R HN 0.339 nan 8.270 nan 0.000 0.471 94 E N -0.450 119.706 120.200 -0.073 0.000 2.474 94 E HA -0.045 4.290 4.350 -0.025 0.000 0.194 94 E C 0.347 176.685 176.600 -0.437 0.000 1.041 94 E CA 0.681 56.904 56.400 -0.296 0.000 0.874 94 E CB 0.303 29.721 29.700 -0.469 0.000 0.914 94 E HN 0.470 nan 8.360 nan 0.000 0.498 95 Y N -0.401 119.914 120.300 0.025 0.000 2.481 95 Y HA 0.316 4.851 4.550 -0.025 0.000 0.247 95 Y C 0.520 176.442 175.900 0.037 0.000 1.151 95 Y CA -0.300 57.818 58.100 0.030 0.000 1.238 95 Y CB 1.119 39.596 38.460 0.029 0.000 1.179 95 Y HN -0.217 nan 8.280 nan 0.000 0.524 96 S N -0.642 115.137 115.700 0.133 0.000 2.754 96 S HA 0.132 4.588 4.470 -0.025 0.000 0.302 96 S C -0.348 174.298 174.600 0.076 0.000 0.922 96 S CA -0.617 57.645 58.200 0.102 0.000 0.822 96 S CB 0.299 63.572 63.200 0.123 0.000 1.020 96 S HN 0.152 nan 8.310 nan 0.000 0.475 97 E N 2.357 122.591 120.200 0.056 0.000 2.158 97 E HA 0.108 4.443 4.350 -0.025 0.000 0.191 97 E C -0.002 176.630 176.600 0.053 0.000 0.982 97 E CA 0.900 57.327 56.400 0.045 0.000 0.823 97 E CB 0.063 29.782 29.700 0.032 0.000 0.766 97 E HN 0.523 nan 8.360 nan 0.000 0.468 98 K N 1.193 121.630 120.400 0.061 0.000 2.219 98 K HA 0.334 4.639 4.320 -0.025 0.000 0.280 98 K C -0.549 176.104 176.600 0.089 0.000 1.104 98 K CA -0.034 56.292 56.287 0.065 0.000 0.925 98 K CB 0.612 33.148 32.500 0.060 0.000 1.261 98 K HN 0.065 nan 8.250 nan 0.000 0.445 99 I N 1.318 121.941 120.570 0.090 0.000 2.569 99 I HA 0.192 4.347 4.170 -0.025 0.000 0.290 99 I C -1.304 174.883 176.117 0.116 0.000 1.088 99 I CA -0.615 60.753 61.300 0.114 0.000 1.047 99 I CB 1.854 39.916 38.000 0.104 0.000 1.237 99 I HN 0.544 nan 8.210 nan 0.000 0.421 100 E N 8.143 128.442 120.200 0.166 0.000 2.114 100 E HA 0.388 4.723 4.350 -0.025 0.000 0.266 100 E C -1.089 175.631 176.600 0.199 0.000 0.896 100 E CA -0.680 55.823 56.400 0.171 0.000 0.750 100 E CB 1.182 30.990 29.700 0.180 0.000 1.121 100 E HN 0.579 nan 8.360 nan 0.000 0.413 101 I N 5.063 125.705 120.570 0.121 0.000 2.311 101 I HA 0.084 4.239 4.170 -0.025 0.000 0.297 101 I C 1.331 177.502 176.117 0.088 0.000 1.131 101 I CA -0.153 61.192 61.300 0.075 0.000 1.289 101 I CB 0.851 38.878 38.000 0.045 0.000 1.446 101 I HN 0.671 nan 8.210 nan 0.000 0.524 102 A N 4.925 127.824 122.820 0.131 0.000 1.908 102 A HA -0.100 4.205 4.320 -0.025 0.000 0.218 102 A C 1.316 178.935 177.584 0.059 0.000 1.181 102 A CA 1.929 54.060 52.037 0.158 0.000 0.627 102 A CB -0.156 19.015 19.000 0.284 0.000 0.818 102 A HN 0.721 nan 8.150 nan 0.000 0.445 103 S N -3.210 112.479 115.700 -0.019 0.000 2.873 103 S HA 0.430 4.885 4.470 -0.025 0.000 0.303 103 S C 0.567 175.122 174.600 -0.075 0.000 1.222 103 S CA 0.104 58.285 58.200 -0.033 0.000 0.923 103 S CB 0.106 63.279 63.200 -0.045 0.000 1.286 103 S HN 0.423 nan 8.310 nan 0.000 0.571 104 I N 1.432 121.978 120.570 -0.039 0.000 2.916 104 I HA 0.010 4.165 4.170 -0.025 0.000 0.267 104 I C 0.312 176.298 176.117 -0.217 0.000 1.263 104 I CA 1.712 63.010 61.300 -0.003 0.000 1.471 104 I CB -0.203 37.914 38.000 0.195 0.000 1.089 104 I HN 0.755 nan 8.210 nan 0.000 0.468 105 D N -0.568 119.538 120.400 -0.491 0.000 2.740 105 D HA 0.153 4.778 4.640 -0.025 0.000 0.305 105 D C -0.437 175.008 176.300 -1.426 0.000 1.583 105 D CA -0.243 53.034 54.000 -1.206 0.000 0.790 105 D CB -0.149 40.127 40.800 -0.873 0.000 1.187 105 D HN 0.302 nan 8.370 nan 0.000 0.447 106 E N -0.038 119.618 120.200 -0.905 0.000 2.321 106 E HA 0.713 5.048 4.350 -0.025 0.000 0.278 106 E C -1.507 174.782 176.600 -0.518 0.000 0.902 106 E CA -1.062 54.859 56.400 -0.798 0.000 0.758 106 E CB 2.445 31.897 29.700 -0.413 0.000 1.213 106 E HN 0.238 nan 8.360 nan 0.000 0.426 107 A N 2.340 124.811 122.820 -0.580 0.000 2.515 107 A HA 0.693 4.998 4.320 -0.025 0.000 0.298 107 A C -1.952 175.516 177.584 -0.194 0.000 1.059 107 A CA -0.556 51.338 52.037 -0.238 0.000 0.698 107 A CB 0.886 19.804 19.000 -0.136 0.000 1.289 107 A HN 0.536 nan 8.150 nan 0.000 0.404 108 Y N 0.659 121.041 120.300 0.136 0.000 2.352 108 Y HA 0.634 5.169 4.550 -0.024 0.000 0.339 108 Y C -0.474 175.496 175.900 0.117 0.000 0.992 108 Y CA -0.523 57.696 58.100 0.198 0.000 1.100 108 Y CB 1.943 40.515 38.460 0.186 0.000 1.192 108 Y HN 0.498 nan 8.280 nan 0.000 0.458 109 L N 3.580 124.960 121.223 0.261 0.000 2.356 109 L HA 0.320 4.645 4.340 -0.025 0.000 0.277 109 L C -0.620 176.355 176.870 0.175 0.000 0.996 109 L CA -0.607 54.342 54.840 0.181 0.000 0.822 109 L CB 1.523 43.661 42.059 0.132 0.000 1.256 109 L HN 0.526 nan 8.230 nan 0.000 0.413 110 D N 4.030 124.516 120.400 0.143 0.000 2.422 110 D HA 0.196 4.821 4.640 -0.025 0.000 0.227 110 D C 0.671 177.036 176.300 0.108 0.000 1.190 110 D CA -0.192 53.879 54.000 0.119 0.000 0.905 110 D CB 0.673 41.526 40.800 0.088 0.000 1.034 110 D HN 0.517 nan 8.370 nan 0.000 0.507 111 I N 0.496 121.136 120.570 0.117 0.000 3.864 111 I HA 0.137 4.292 4.170 -0.025 0.000 0.326 111 I C 1.110 177.281 176.117 0.090 0.000 1.444 111 I CA -0.505 60.859 61.300 0.108 0.000 1.195 111 I CB 0.107 38.178 38.000 0.119 0.000 1.124 111 I HN -0.033 nan 8.210 nan 0.000 0.407 112 S N 1.501 117.248 115.700 0.078 0.000 2.400 112 S HA -0.125 4.330 4.470 -0.025 0.000 0.232 112 S C 0.890 175.516 174.600 0.043 0.000 1.025 112 S CA 1.434 59.667 58.200 0.055 0.000 0.993 112 S CB -0.250 62.976 63.200 0.044 0.000 0.808 112 S HN 0.596 nan 8.310 nan 0.000 0.478 113 D N 0.312 120.741 120.400 0.047 0.000 2.615 113 D HA 0.197 4.822 4.640 -0.025 0.000 0.236 113 D C 0.680 177.008 176.300 0.047 0.000 1.233 113 D CA 0.071 54.095 54.000 0.039 0.000 0.829 113 D CB 0.499 41.320 40.800 0.034 0.000 1.024 113 D HN 0.232 nan 8.370 nan 0.000 0.490 114 K N -0.398 120.037 120.400 0.058 0.000 2.590 114 K HA 0.149 4.455 4.320 -0.025 0.000 0.218 114 K C 0.437 177.078 176.600 0.068 0.000 1.536 114 K CA 0.199 56.527 56.287 0.067 0.000 1.013 114 K CB 2.105 34.660 32.500 0.092 0.000 1.265 114 K HN 0.109 nan 8.250 nan 0.000 0.603 115 V N -1.724 118.228 119.914 0.064 0.000 3.012 115 V HA 0.488 4.593 4.120 -0.025 0.000 0.307 115 V C 0.335 176.452 176.094 0.038 0.000 1.166 115 V CA -1.006 61.331 62.300 0.061 0.000 0.974 115 V CB 2.489 34.364 31.823 0.086 0.000 1.040 115 V HN -0.009 nan 8.190 nan 0.000 0.428 116 R N 1.326 121.840 120.500 0.024 0.000 2.210 116 R HA 0.296 4.622 4.340 -0.025 0.000 0.203 116 R C -0.249 176.030 176.300 -0.034 0.000 1.010 116 R CA 1.226 57.325 56.100 -0.003 0.000 1.008 116 R CB 0.128 30.427 30.300 -0.002 0.000 0.923 116 R HN 1.016 nan 8.270 nan 0.000 0.469 117 D N -3.724 116.665 120.400 -0.017 0.000 2.677 117 D HA 0.042 4.667 4.640 -0.025 0.000 0.298 117 D C -0.074 176.256 176.300 0.050 0.000 1.250 117 D CA -0.795 53.165 54.000 -0.067 0.000 0.888 117 D CB -0.037 40.733 40.800 -0.049 0.000 1.397 117 D HN -0.293 nan 8.370 nan 0.000 0.461 118 Y N -0.276 120.053 120.300 0.047 0.000 2.333 118 Y HA 0.017 4.553 4.550 -0.024 0.000 0.290 118 Y C 2.458 178.410 175.900 0.086 0.000 1.144 118 Y CA 0.980 59.123 58.100 0.072 0.000 1.228 118 Y CB -0.410 38.087 38.460 0.062 0.000 0.985 118 Y HN 0.454 nan 8.280 nan 0.000 0.542 119 R N 0.629 121.244 120.500 0.191 0.000 2.066 119 R HA -0.164 4.162 4.340 -0.025 0.000 0.232 119 R C 1.896 178.279 176.300 0.138 0.000 1.131 119 R CA 1.782 57.946 56.100 0.106 0.000 0.955 119 R CB -0.153 30.173 30.300 0.044 0.000 0.851 119 R HN 0.356 nan 8.270 nan 0.000 0.432 120 E N -0.361 119.912 120.200 0.121 0.000 2.204 120 E HA -0.131 4.205 4.350 -0.025 0.000 0.194 120 E C 1.797 178.483 176.600 0.144 0.000 0.989 120 E CA 0.868 57.336 56.400 0.113 0.000 0.824 120 E CB 0.051 29.800 29.700 0.081 0.000 0.756 120 E HN 0.453 nan 8.360 nan 0.000 0.477 121 A N 0.696 123.628 122.820 0.186 0.000 1.840 121 A HA -0.201 4.104 4.320 -0.025 0.000 0.214 121 A C 1.977 179.672 177.584 0.185 0.000 1.198 121 A CA 1.186 53.338 52.037 0.192 0.000 0.608 121 A CB -0.950 18.217 19.000 0.279 0.000 0.839 121 A HN 0.421 nan 8.150 nan 0.000 0.443 122 Y N 1.363 121.709 120.300 0.076 0.000 2.241 122 Y HA -0.275 4.261 4.550 -0.024 0.000 0.286 122 Y C 2.035 177.949 175.900 0.022 0.000 1.166 122 Y CA 2.048 60.169 58.100 0.035 0.000 1.203 122 Y CB -0.058 38.422 38.460 0.033 0.000 0.977 122 Y HN 0.352 nan 8.280 nan 0.000 0.529 123 N N 0.071 118.941 118.700 0.283 0.000 2.354 123 N HA -0.116 4.609 4.740 -0.025 0.000 0.179 123 N C 1.685 177.243 175.510 0.079 0.000 1.021 123 N CA 1.026 54.186 53.050 0.183 0.000 0.887 123 N CB -0.405 38.170 38.487 0.146 0.000 0.974 123 N HN 0.395 nan 8.380 nan 0.000 0.437 124 L N 0.891 122.153 121.223 0.066 0.000 2.156 124 L HA 0.147 4.472 4.340 -0.025 0.000 0.208 124 L C 1.941 178.759 176.870 -0.087 0.000 1.095 124 L CA 1.349 56.202 54.840 0.020 0.000 0.770 124 L CB -0.968 41.124 42.059 0.054 0.000 0.914 124 L HN 0.087 nan 8.230 nan 0.000 0.439 125 G N -0.135 108.607 108.800 -0.097 0.000 2.453 125 G HA2 -0.243 3.702 3.960 -0.025 0.000 0.215 125 G HA3 -0.243 3.702 3.960 -0.025 0.000 0.215 125 G C 1.592 176.378 174.900 -0.191 0.000 1.201 125 G CA 1.065 46.057 45.100 -0.179 0.000 0.784 125 G HN 0.409 nan 8.290 nan 0.000 0.545 126 L N 0.255 121.378 121.223 -0.167 0.000 1.997 126 L HA -0.197 4.128 4.340 -0.025 0.000 0.216 126 L C 2.826 179.646 176.870 -0.083 0.000 1.074 126 L CA 1.958 56.730 54.840 -0.114 0.000 0.763 126 L CB -0.449 41.589 42.059 -0.035 0.000 0.890 126 L HN 0.380 nan 8.230 nan 0.000 0.434 127 E N 0.410 120.573 120.200 -0.061 0.000 2.118 127 E HA -0.245 4.090 4.350 -0.025 0.000 0.195 127 E C 2.232 178.763 176.600 -0.115 0.000 0.992 127 E CA 1.318 57.698 56.400 -0.034 0.000 0.804 127 E CB -0.023 29.694 29.700 0.030 0.000 0.741 127 E HN 0.536 nan 8.360 nan 0.000 0.458 128 I N 0.276 120.681 120.570 -0.275 0.000 2.500 128 I HA -0.192 3.964 4.170 -0.025 0.000 0.252 128 I C 2.359 178.349 176.117 -0.211 0.000 1.142 128 I CA 0.721 61.772 61.300 -0.415 0.000 1.451 128 I CB -0.103 37.542 38.000 -0.591 0.000 1.093 128 I HN 0.019 nan 8.210 nan 0.000 0.430 129 K N 0.785 121.088 120.400 -0.162 0.000 2.026 129 K HA -0.140 4.165 4.320 -0.025 0.000 0.208 129 K C 1.931 178.484 176.600 -0.078 0.000 1.048 129 K CA 1.332 57.551 56.287 -0.114 0.000 0.929 129 K CB -0.155 32.281 32.500 -0.107 0.000 0.713 129 K HN 0.278 nan 8.250 nan 0.000 0.439 130 N N 1.286 119.950 118.700 -0.061 0.000 2.039 130 N HA -0.193 4.532 4.740 -0.025 0.000 0.193 130 N C 1.691 177.193 175.510 -0.014 0.000 1.044 130 N CA 1.223 54.256 53.050 -0.028 0.000 0.847 130 N CB -0.324 38.157 38.487 -0.010 0.000 1.030 130 N HN 0.019 nan 8.380 nan 0.000 0.422 131 K N 1.393 121.796 120.400 0.005 0.000 2.173 131 K HA -0.036 4.269 4.320 -0.025 0.000 0.207 131 K C 1.837 178.448 176.600 0.018 0.000 1.046 131 K CA 0.997 57.313 56.287 0.048 0.000 0.929 131 K CB -0.380 32.211 32.500 0.152 0.000 0.720 131 K HN 0.264 nan 8.250 nan 0.000 0.453 132 I N -0.521 120.034 120.570 -0.024 0.000 2.480 132 I HA -0.153 4.002 4.170 -0.025 0.000 0.251 132 I C 1.916 177.998 176.117 -0.059 0.000 1.124 132 I CA 0.267 61.534 61.300 -0.056 0.000 1.444 132 I CB -0.126 37.811 38.000 -0.104 0.000 1.098 132 I HN 0.129 nan 8.210 nan 0.000 0.428 133 L N 1.061 122.255 121.223 -0.048 0.000 2.056 133 L HA -0.174 4.152 4.340 -0.025 0.000 0.207 133 L C 2.307 179.163 176.870 -0.024 0.000 1.078 133 L CA 1.862 56.679 54.840 -0.038 0.000 0.749 133 L CB -0.562 41.480 42.059 -0.029 0.000 0.901 133 L HN 0.190 nan 8.230 nan 0.000 0.433 134 E N -0.538 119.655 120.200 -0.013 0.000 2.000 134 E HA -0.239 4.097 4.350 -0.025 0.000 0.199 134 E C 2.077 178.673 176.600 -0.007 0.000 1.011 134 E CA 1.490 57.888 56.400 -0.004 0.000 0.836 134 E CB -0.236 29.468 29.700 0.007 0.000 0.778 134 E HN 0.307 nan 8.360 nan 0.000 0.462 135 K N 0.564 120.962 120.400 -0.005 0.000 2.044 135 K HA -0.140 4.165 4.320 -0.025 0.000 0.210 135 K C 1.686 178.275 176.600 -0.018 0.000 1.049 135 K CA 1.264 57.547 56.287 -0.007 0.000 0.927 135 K CB -0.093 32.407 32.500 -0.001 0.000 0.713 135 K HN 0.192 nan 8.250 nan 0.000 0.443 136 E N 0.323 120.503 120.200 -0.033 0.000 2.583 136 E HA 0.048 4.383 4.350 -0.025 0.000 0.213 136 E C -0.467 176.104 176.600 -0.048 0.000 0.989 136 E CA -0.180 56.194 56.400 -0.044 0.000 0.991 136 E CB 0.649 30.310 29.700 -0.066 0.000 1.040 136 E HN 0.055 nan 8.360 nan 0.000 0.481 137 K N 1.074 121.451 120.400 -0.040 0.000 3.177 137 K HA -0.175 4.130 4.320 -0.025 0.000 0.266 137 K C -0.210 176.361 176.600 -0.049 0.000 0.937 137 K CA 0.690 56.956 56.287 -0.034 0.000 0.702 137 K CB -1.333 31.155 32.500 -0.020 0.000 1.365 137 K HN 0.221 nan 8.250 nan 0.000 0.466 138 I N 0.960 121.485 120.570 -0.075 0.000 2.498 138 I HA 0.139 4.294 4.170 -0.025 0.000 0.290 138 I C 1.020 177.079 176.117 -0.097 0.000 1.032 138 I CA -0.521 60.719 61.300 -0.100 0.000 1.073 138 I CB 2.038 39.949 38.000 -0.148 0.000 1.251 138 I HN 0.137 nan 8.210 nan 0.000 0.426 139 T N 3.708 118.216 114.554 -0.078 0.000 2.909 139 T HA 0.728 5.063 4.350 -0.025 0.000 0.289 139 T C -0.170 174.504 174.700 -0.045 0.000 1.005 139 T CA -0.589 61.481 62.100 -0.050 0.000 1.084 139 T CB 1.754 70.618 68.868 -0.007 0.000 0.975 139 T HN 0.550 nan 8.240 nan 0.000 0.509 140 V N -0.807 119.090 119.914 -0.028 0.000 2.932 140 V HA 0.687 4.792 4.120 -0.025 0.000 0.307 140 V C -0.335 175.738 176.094 -0.035 0.000 1.147 140 V CA -0.885 61.421 62.300 0.009 0.000 0.951 140 V CB 1.628 33.499 31.823 0.081 0.000 1.031 140 V HN 1.006 nan 8.190 nan 0.000 0.426 141 T N 3.424 117.951 114.554 -0.044 0.000 2.897 141 T HA 0.612 4.947 4.350 -0.025 0.000 0.294 141 T C -0.239 174.393 174.700 -0.112 0.000 1.004 141 T CA -0.140 61.923 62.100 -0.062 0.000 1.106 141 T CB 1.355 70.208 68.868 -0.025 0.000 0.949 141 T HN 0.789 nan 8.240 nan 0.000 0.520 142 V N 2.613 122.464 119.914 -0.106 0.000 2.448 142 V HA 0.696 4.802 4.120 -0.025 0.000 0.295 142 V C 0.594 176.660 176.094 -0.046 0.000 1.025 142 V CA -0.722 61.510 62.300 -0.114 0.000 0.859 142 V CB 1.758 33.489 31.823 -0.154 0.000 0.988 142 V HN 1.024 nan 8.190 nan 0.000 0.431 143 G N 5.046 113.876 108.800 0.051 0.000 2.415 143 G HA2 0.792 4.737 3.960 -0.025 0.000 0.327 143 G HA3 0.792 4.737 3.960 -0.025 0.000 0.327 143 G C -1.050 173.909 174.900 0.099 0.000 1.182 143 G CA -0.447 44.718 45.100 0.108 0.000 0.924 143 G HN 0.585 nan 8.290 nan 0.000 0.470 144 I N 0.993 121.584 120.570 0.034 0.000 2.619 144 I HA 0.658 4.813 4.170 -0.025 0.000 0.292 144 I C -0.059 176.012 176.117 -0.076 0.000 1.100 144 I CA -0.581 60.727 61.300 0.014 0.000 1.043 144 I CB 2.394 40.383 38.000 -0.018 0.000 1.239 144 I HN 0.632 nan 8.210 nan 0.000 0.420 145 S N 2.777 118.489 115.700 0.019 0.000 2.655 145 S HA 0.218 4.673 4.470 -0.025 0.000 0.273 145 S C 0.119 174.879 174.600 0.267 0.000 1.177 145 S CA -0.559 57.663 58.200 0.037 0.000 0.918 145 S CB 1.080 64.331 63.200 0.086 0.000 1.217 145 S HN 0.742 nan 8.310 nan 0.000 0.492 146 K N 0.358 120.932 120.400 0.289 0.000 2.217 146 K HA 0.042 4.347 4.320 -0.025 0.000 0.202 146 K C 0.389 177.123 176.600 0.223 0.000 1.051 146 K CA 1.270 57.710 56.287 0.256 0.000 0.952 146 K CB -0.566 32.054 32.500 0.200 0.000 0.736 146 K HN 0.510 nan 8.250 nan 0.000 0.453 147 N N -0.357 118.504 118.700 0.268 0.000 2.697 147 N HA 0.173 4.898 4.740 -0.025 0.000 0.272 147 N C -0.177 175.470 175.510 0.228 0.000 1.381 147 N CA -1.075 52.133 53.050 0.264 0.000 0.797 147 N CB 1.129 39.868 38.487 0.419 0.000 1.523 147 N HN -0.266 nan 8.380 nan 0.000 0.518 148 K N -0.411 120.095 120.400 0.177 0.000 2.032 148 K HA -0.083 4.222 4.320 -0.025 0.000 0.209 148 K C 1.481 178.074 176.600 -0.011 0.000 1.048 148 K CA 1.670 57.968 56.287 0.018 0.000 0.927 148 K CB -0.519 31.775 32.500 -0.344 0.000 0.712 148 K HN 0.313 nan 8.250 nan 0.000 0.441 149 V N 0.957 120.804 119.914 -0.111 0.000 2.252 149 V HA -0.249 3.856 4.120 -0.025 0.000 0.249 149 V C 2.067 177.932 176.094 -0.381 0.000 1.056 149 V CA 1.872 63.945 62.300 -0.377 0.000 1.022 149 V CB -0.552 30.801 31.823 -0.784 0.000 0.641 149 V HN 0.166 nan 8.190 nan 0.000 0.445 150 F N 0.317 120.225 119.950 -0.070 0.000 2.502 150 F HA 0.110 4.622 4.527 -0.025 0.000 0.298 150 F C 2.238 178.020 175.800 -0.030 0.000 1.111 150 F CA 0.747 58.718 58.000 -0.049 0.000 1.445 150 F CB -0.764 38.223 39.000 -0.022 0.000 1.081 150 F HN 0.069 nan 8.300 nan 0.000 0.558 151 A N -0.117 122.778 122.820 0.125 0.000 1.929 151 A HA -0.179 4.126 4.320 -0.025 0.000 0.216 151 A C 2.252 179.827 177.584 -0.015 0.000 1.176 151 A CA 1.590 53.694 52.037 0.112 0.000 0.628 151 A CB -0.537 18.583 19.000 0.200 0.000 0.816 151 A HN 0.315 nan 8.150 nan 0.000 0.444 152 K N -0.135 120.114 120.400 -0.252 0.000 2.025 152 K HA -0.016 4.289 4.320 -0.025 0.000 0.207 152 K C 1.693 178.198 176.600 -0.158 0.000 1.049 152 K CA 1.499 57.471 56.287 -0.524 0.000 0.933 152 K CB -0.313 31.825 32.500 -0.603 0.000 0.714 152 K HN 0.461 nan 8.250 nan 0.000 0.438 153 I N 1.035 121.539 120.570 -0.111 0.000 2.454 153 I HA -0.235 3.920 4.170 -0.025 0.000 0.254 153 I C 2.371 178.512 176.117 0.040 0.000 1.156 153 I CA 0.822 62.103 61.300 -0.032 0.000 1.433 153 I CB -0.358 37.625 38.000 -0.028 0.000 1.082 153 I HN 0.289 nan 8.210 nan 0.000 0.432 154 A N 1.157 124.016 122.820 0.064 0.000 1.841 154 A HA -0.226 4.079 4.320 -0.025 0.000 0.216 154 A C 2.615 180.241 177.584 0.070 0.000 1.199 154 A CA 2.104 54.183 52.037 0.070 0.000 0.621 154 A CB -1.126 17.916 19.000 0.070 0.000 0.835 154 A HN 0.397 nan 8.150 nan 0.000 0.445 155 A N -0.140 122.751 122.820 0.117 0.000 1.927 155 A HA -0.280 4.026 4.320 -0.025 0.000 0.220 155 A C 1.738 179.380 177.584 0.096 0.000 1.185 155 A CA 2.223 54.342 52.037 0.137 0.000 0.639 155 A CB -0.896 18.293 19.000 0.315 0.000 0.820 155 A HN 0.515 nan 8.150 nan 0.000 0.451 156 D N -0.527 119.925 120.400 0.087 0.000 2.190 156 D HA -0.168 4.457 4.640 -0.025 0.000 0.200 156 D C 1.942 178.270 176.300 0.046 0.000 0.992 156 D CA 1.592 55.629 54.000 0.061 0.000 0.854 156 D CB -0.303 40.516 40.800 0.033 0.000 0.936 156 D HN 0.594 nan 8.370 nan 0.000 0.462 157 M N -0.217 119.408 119.600 0.041 0.000 2.334 157 M HA 0.051 4.517 4.480 -0.025 0.000 0.266 157 M C 2.233 178.546 176.300 0.021 0.000 1.082 157 M CA 0.853 56.170 55.300 0.029 0.000 1.141 157 M CB 0.101 32.718 32.600 0.029 0.000 1.380 157 M HN -0.057 nan 8.290 nan 0.000 0.440 158 A N 1.382 124.215 122.820 0.022 0.000 1.898 158 A HA -0.046 4.259 4.320 -0.025 0.000 0.214 158 A C 1.057 178.639 177.584 -0.003 0.000 1.183 158 A CA 0.487 52.527 52.037 0.006 0.000 0.622 158 A CB -0.577 18.422 19.000 -0.001 0.000 0.824 158 A HN 0.523 nan 8.150 nan 0.000 0.444 159 K N 1.181 121.591 120.400 0.016 0.000 2.559 159 K HA 0.179 4.484 4.320 -0.025 0.000 0.279 159 K C -2.478 174.105 176.600 -0.027 0.000 0.967 159 K CA -0.707 55.594 56.287 0.023 0.000 1.000 159 K CB -0.256 32.295 32.500 0.086 0.000 0.890 159 K HN 0.194 nan 8.250 nan 0.000 0.501 160 P HA 0.010 nan 4.420 nan 0.000 0.278 160 P C -0.685 176.591 177.300 -0.040 0.000 1.266 160 P CA -0.553 62.515 63.100 -0.053 0.000 0.807 160 P CB 0.377 31.930 31.700 -0.245 0.000 1.094 161 N N -0.847 117.860 118.700 0.011 0.000 2.712 161 N HA -0.163 4.562 4.740 -0.025 0.000 0.263 161 N C 0.004 175.495 175.510 -0.032 0.000 0.954 161 N CA 1.231 54.277 53.050 -0.007 0.000 0.812 161 N CB -1.223 37.265 38.487 0.002 0.000 0.912 161 N HN 0.725 nan 8.380 nan 0.000 0.551 162 G N -0.422 108.355 108.800 -0.038 0.000 3.140 162 G HA2 0.808 4.753 3.960 -0.025 0.000 0.271 162 G HA3 0.808 4.753 3.960 -0.025 0.000 0.271 162 G C -0.866 173.988 174.900 -0.077 0.000 1.370 162 G CA -0.520 44.552 45.100 -0.047 0.000 1.014 162 G HN 0.419 nan 8.290 nan 0.000 0.541 163 I N -0.867 119.649 120.570 -0.090 0.000 2.787 163 I HA 0.727 4.882 4.170 -0.025 0.000 0.294 163 I C -1.617 174.442 176.117 -0.095 0.000 1.365 163 I CA -0.892 60.309 61.300 -0.164 0.000 1.029 163 I CB 2.273 40.055 38.000 -0.364 0.000 1.313 163 I HN 0.681 nan 8.210 nan 0.000 0.431 164 K N 5.606 125.963 120.400 -0.071 0.000 2.587 164 K HA 0.670 4.975 4.320 -0.025 0.000 0.276 164 K C -2.333 174.270 176.600 0.006 0.000 0.956 164 K CA -0.610 55.689 56.287 0.021 0.000 0.857 164 K CB 2.371 34.886 32.500 0.025 0.000 1.431 164 K HN 0.392 nan 8.250 nan 0.000 0.420 165 V N 3.820 123.744 119.914 0.017 0.000 2.715 165 V HA 0.563 4.668 4.120 -0.025 0.000 0.310 165 V C -0.409 175.600 176.094 -0.143 0.000 1.054 165 V CA -0.782 61.443 62.300 -0.127 0.000 0.928 165 V CB 1.747 33.468 31.823 -0.170 0.000 1.007 165 V HN 0.678 nan 8.190 nan 0.000 0.437 166 I N 3.357 123.790 120.570 -0.229 0.000 2.623 166 I HA 0.249 4.405 4.170 -0.025 0.000 0.275 166 I C -0.469 175.532 176.117 -0.193 0.000 1.108 166 I CA -0.566 60.645 61.300 -0.148 0.000 1.120 166 I CB 1.279 39.239 38.000 -0.067 0.000 1.249 166 I HN 0.830 nan 8.210 nan 0.000 0.500 167 D N 2.234 122.560 120.400 -0.122 0.000 2.361 167 D HA -0.001 4.625 4.640 -0.025 0.000 0.239 167 D C 0.750 177.088 176.300 0.063 0.000 1.200 167 D CA -0.222 53.850 54.000 0.120 0.000 0.915 167 D CB 0.893 41.811 40.800 0.197 0.000 1.170 167 D HN 0.257 nan 8.370 nan 0.000 0.444 168 D N -0.407 120.073 120.400 0.133 0.000 2.220 168 D HA -0.240 4.385 4.640 -0.025 0.000 0.198 168 D C 1.487 177.763 176.300 -0.041 0.000 1.001 168 D CA 1.559 55.570 54.000 0.019 0.000 0.875 168 D CB -0.111 40.707 40.800 0.030 0.000 0.921 168 D HN 0.757 nan 8.370 nan 0.000 0.454 169 E N 0.067 120.257 120.200 -0.017 0.000 2.107 169 E HA -0.165 4.171 4.350 -0.025 0.000 0.191 169 E C 1.872 178.436 176.600 -0.060 0.000 0.982 169 E CA 0.717 57.097 56.400 -0.033 0.000 0.809 169 E CB 0.109 29.803 29.700 -0.011 0.000 0.756 169 E HN 0.321 nan 8.360 nan 0.000 0.459 170 E N -0.353 119.804 120.200 -0.072 0.000 2.158 170 E HA -0.101 4.234 4.350 -0.025 0.000 0.191 170 E C 1.952 178.450 176.600 -0.171 0.000 0.982 170 E CA 0.607 56.953 56.400 -0.091 0.000 0.823 170 E CB 0.300 29.956 29.700 -0.073 0.000 0.766 170 E HN 0.110 nan 8.360 nan 0.000 0.468 171 V N 1.693 121.441 119.914 -0.276 0.000 2.332 171 V HA -0.282 3.823 4.120 -0.025 0.000 0.248 171 V C 2.219 178.107 176.094 -0.342 0.000 1.055 171 V CA 2.060 64.024 62.300 -0.560 0.000 1.038 171 V CB -0.398 31.038 31.823 -0.646 0.000 0.651 171 V HN 0.260 nan 8.190 nan 0.000 0.450 172 K N -0.282 120.003 120.400 -0.191 0.000 2.057 172 K HA -0.212 4.093 4.320 -0.025 0.000 0.207 172 K C 2.377 178.933 176.600 -0.074 0.000 1.049 172 K CA 1.556 57.780 56.287 -0.106 0.000 0.931 172 K CB -0.276 32.183 32.500 -0.067 0.000 0.714 172 K HN 0.325 nan 8.250 nan 0.000 0.440 173 R N 1.331 121.787 120.500 -0.072 0.000 2.081 173 R HA -0.099 4.226 4.340 -0.025 0.000 0.235 173 R C 2.228 178.512 176.300 -0.027 0.000 1.131 173 R CA 1.120 57.196 56.100 -0.041 0.000 0.960 173 R CB -0.180 30.098 30.300 -0.036 0.000 0.856 173 R HN 0.133 nan 8.270 nan 0.000 0.436 174 L N 0.391 121.590 121.223 -0.040 0.000 2.093 174 L HA -0.124 4.201 4.340 -0.025 0.000 0.208 174 L C 2.352 179.258 176.870 0.060 0.000 1.085 174 L CA 0.957 55.811 54.840 0.025 0.000 0.755 174 L CB -0.279 41.823 42.059 0.072 0.000 0.904 174 L HN 0.259 nan 8.230 nan 0.000 0.435 175 I N -0.574 120.015 120.570 0.031 0.000 2.530 175 I HA -0.292 3.864 4.170 -0.025 0.000 0.257 175 I C 2.620 178.757 176.117 0.034 0.000 1.179 175 I CA 1.207 62.544 61.300 0.063 0.000 1.440 175 I CB -0.244 37.775 38.000 0.031 0.000 1.087 175 I HN 0.277 nan 8.210 nan 0.000 0.440 176 R N 0.218 120.727 120.500 0.016 0.000 2.087 176 R HA 0.027 4.352 4.340 -0.025 0.000 0.213 176 R C 1.959 178.267 176.300 0.013 0.000 1.137 176 R CA 0.672 56.779 56.100 0.010 0.000 1.022 176 R CB 0.157 30.457 30.300 0.001 0.000 0.920 176 R HN 0.334 nan 8.270 nan 0.000 0.451 177 E N 0.545 120.754 120.200 0.014 0.000 2.276 177 E HA -0.021 4.314 4.350 -0.025 0.000 0.193 177 E C 0.001 176.613 176.600 0.020 0.000 0.983 177 E CA -0.192 56.216 56.400 0.014 0.000 0.861 177 E CB 0.193 29.898 29.700 0.009 0.000 0.817 177 E HN -0.024 nan 8.360 nan 0.000 0.485 178 L N 3.182 124.426 121.223 0.034 0.000 2.584 178 L HA -0.009 4.316 4.340 -0.025 0.000 0.272 178 L C -0.031 176.853 176.870 0.023 0.000 1.195 178 L CA 0.192 55.055 54.840 0.039 0.000 0.920 178 L CB 0.220 42.323 42.059 0.074 0.000 1.173 178 L HN -0.126 nan 8.230 nan 0.000 0.489 179 D N 4.132 124.541 120.400 0.014 0.000 2.533 179 D HA -0.139 4.486 4.640 -0.025 0.000 0.236 179 D C 1.280 177.580 176.300 -0.000 0.000 1.137 179 D CA 0.459 54.462 54.000 0.006 0.000 0.867 179 D CB 0.597 41.399 40.800 0.003 0.000 1.170 179 D HN 0.720 nan 8.370 nan 0.000 0.474 180 I N 3.210 123.779 120.570 -0.003 0.000 2.756 180 I HA -0.221 3.934 4.170 -0.025 0.000 0.262 180 I C 1.821 177.930 176.117 -0.013 0.000 1.225 180 I CA 0.809 62.103 61.300 -0.010 0.000 1.472 180 I CB 0.136 38.132 38.000 -0.007 0.000 1.094 180 I HN 0.491 nan 8.210 nan 0.000 0.454 181 A N -0.575 122.239 122.820 -0.010 0.000 2.167 181 A HA -0.093 4.212 4.320 -0.025 0.000 0.214 181 A C 1.302 178.875 177.584 -0.017 0.000 1.151 181 A CA 0.927 52.957 52.037 -0.012 0.000 0.735 181 A CB -0.241 18.754 19.000 -0.009 0.000 0.802 181 A HN 0.368 nan 8.150 nan 0.000 0.467 182 D N -0.292 120.097 120.400 -0.020 0.000 2.358 182 D HA 0.208 4.833 4.640 -0.025 0.000 0.224 182 D C -0.392 175.877 176.300 -0.050 0.000 1.123 182 D CA 0.216 54.200 54.000 -0.026 0.000 0.833 182 D CB 0.522 41.314 40.800 -0.013 0.000 0.946 182 D HN 0.091 nan 8.370 nan 0.000 0.505 183 V N 2.476 122.356 119.914 -0.056 0.000 2.364 183 V HA 0.202 4.307 4.120 -0.025 0.000 0.272 183 V C -2.081 173.980 176.094 -0.055 0.000 1.036 183 V CA -1.856 60.389 62.300 -0.092 0.000 0.880 183 V CB 1.420 33.189 31.823 -0.089 0.000 0.991 183 V HN -0.110 nan 8.190 nan 0.000 0.460 184 P HA 0.094 nan 4.420 nan 0.000 0.257 184 P C 0.959 178.235 177.300 -0.041 0.000 1.162 184 P CA 1.671 64.729 63.100 -0.071 0.000 0.762 184 P CB 0.248 31.880 31.700 -0.113 0.000 0.753 185 G N 3.177 111.928 108.800 -0.081 0.000 2.201 185 G HA2 -0.169 3.776 3.960 -0.025 0.000 0.212 185 G HA3 -0.169 3.776 3.960 -0.025 0.000 0.212 185 G C 0.001 174.854 174.900 -0.080 0.000 0.994 185 G CA -0.572 44.443 45.100 -0.142 0.000 0.644 185 G HN 0.467 nan 8.290 nan 0.000 0.508 186 I N 2.980 123.532 120.570 -0.031 0.000 2.313 186 I HA 0.488 4.643 4.170 -0.025 0.000 0.286 186 I C 1.346 177.447 176.117 -0.026 0.000 1.091 186 I CA -0.580 60.710 61.300 -0.017 0.000 1.216 186 I CB -0.058 37.944 38.000 0.004 0.000 1.434 186 I HN 0.153 nan 8.210 nan 0.000 0.487 187 G N 4.513 113.294 108.800 -0.033 0.000 2.588 187 G HA2 0.116 4.061 3.960 -0.025 0.000 0.278 187 G HA3 0.116 4.061 3.960 -0.025 0.000 0.278 187 G C 0.792 175.679 174.900 -0.023 0.000 1.307 187 G CA -0.396 44.687 45.100 -0.030 0.000 1.016 187 G HN 0.615 nan 8.290 nan 0.000 0.503 188 N N -0.942 117.746 118.700 -0.020 0.000 2.043 188 N HA -0.143 4.582 4.740 -0.025 0.000 0.193 188 N C 2.335 177.835 175.510 -0.016 0.000 1.037 188 N CA 0.929 53.969 53.050 -0.016 0.000 0.851 188 N CB -0.134 38.344 38.487 -0.015 0.000 1.027 188 N HN 0.434 nan 8.380 nan 0.000 0.422 189 I N 0.778 121.337 120.570 -0.019 0.000 2.248 189 I HA -0.276 3.879 4.170 -0.025 0.000 0.248 189 I C 1.990 178.095 176.117 -0.019 0.000 1.107 189 I CA 1.168 62.457 61.300 -0.019 0.000 1.373 189 I CB -0.406 37.581 38.000 -0.021 0.000 1.055 189 I HN 0.233 nan 8.210 nan 0.000 0.418 190 T N 0.374 114.916 114.554 -0.021 0.000 2.894 190 T HA 0.039 4.374 4.350 -0.025 0.000 0.258 190 T C 2.115 176.807 174.700 -0.014 0.000 1.043 190 T CA 1.014 63.103 62.100 -0.019 0.000 1.141 190 T CB -0.224 68.632 68.868 -0.020 0.000 0.873 190 T HN 0.434 nan 8.240 nan 0.000 0.449 191 A N 1.670 124.482 122.820 -0.013 0.000 1.958 191 A HA -0.224 4.081 4.320 -0.025 0.000 0.221 191 A C 2.181 179.759 177.584 -0.010 0.000 1.178 191 A CA 2.198 54.229 52.037 -0.010 0.000 0.642 191 A CB -0.591 18.403 19.000 -0.011 0.000 0.816 191 A HN 0.457 nan 8.150 nan 0.000 0.453 192 E N 0.171 120.364 120.200 -0.011 0.000 2.028 192 E HA -0.127 4.209 4.350 -0.025 0.000 0.191 192 E C 1.921 178.514 176.600 -0.012 0.000 0.988 192 E CA 1.740 58.134 56.400 -0.011 0.000 0.799 192 E CB -0.301 29.392 29.700 -0.011 0.000 0.755 192 E HN 0.596 nan 8.360 nan 0.000 0.447 193 K N -0.040 120.352 120.400 -0.015 0.000 2.218 193 K HA -0.149 4.156 4.320 -0.025 0.000 0.205 193 K C 2.163 178.753 176.600 -0.016 0.000 1.046 193 K CA 1.306 57.582 56.287 -0.017 0.000 0.933 193 K CB -0.189 32.298 32.500 -0.022 0.000 0.728 193 K HN 0.218 nan 8.250 nan 0.000 0.454 194 L N 0.579 121.795 121.223 -0.013 0.000 2.068 194 L HA -0.109 4.216 4.340 -0.025 0.000 0.204 194 L C 2.529 179.394 176.870 -0.008 0.000 1.076 194 L CA 0.986 55.820 54.840 -0.010 0.000 0.753 194 L CB -0.345 41.710 42.059 -0.007 0.000 0.910 194 L HN 0.126 nan 8.230 nan 0.000 0.439 195 K N 1.002 121.397 120.400 -0.008 0.000 2.281 195 K HA -0.217 4.088 4.320 -0.025 0.000 0.203 195 K C 1.797 178.393 176.600 -0.007 0.000 1.046 195 K CA 1.315 57.599 56.287 -0.006 0.000 0.938 195 K CB 0.093 32.590 32.500 -0.006 0.000 0.737 195 K HN 0.042 nan 8.250 nan 0.000 0.458 196 K N 0.459 120.854 120.400 -0.009 0.000 2.504 196 K HA 0.094 4.399 4.320 -0.025 0.000 0.199 196 K C 0.491 177.085 176.600 -0.010 0.000 1.028 196 K CA 0.070 56.351 56.287 -0.010 0.000 1.164 196 K CB 0.303 32.796 32.500 -0.011 0.000 0.877 196 K HN 0.182 nan 8.250 nan 0.000 0.508 197 L N -1.646 119.572 121.223 -0.010 0.000 3.520 197 L HA 0.232 4.557 4.340 -0.025 0.000 0.323 197 L C 0.707 177.573 176.870 -0.006 0.000 1.246 197 L CA 0.051 54.885 54.840 -0.010 0.000 1.085 197 L CB 1.257 43.308 42.059 -0.014 0.000 1.477 197 L HN 0.283 nan 8.230 nan 0.000 0.624 198 G N 1.565 110.362 108.800 -0.004 0.000 2.153 198 G HA2 -0.287 3.658 3.960 -0.025 0.000 0.252 198 G HA3 -0.287 3.658 3.960 -0.025 0.000 0.252 198 G C 0.162 175.061 174.900 -0.001 0.000 0.994 198 G CA 0.129 45.227 45.100 -0.002 0.000 0.698 198 G HN 0.323 nan 8.290 nan 0.000 0.521 199 I N 0.847 121.416 120.570 -0.002 0.000 2.304 199 I HA 0.282 4.437 4.170 -0.025 0.000 0.291 199 I C 0.590 176.707 176.117 -0.001 0.000 1.018 199 I CA -0.615 60.685 61.300 -0.000 0.000 1.260 199 I CB 0.941 38.940 38.000 -0.001 0.000 1.390 199 I HN 0.059 nan 8.210 nan 0.000 0.475 200 N N 4.846 123.546 118.700 0.001 0.000 2.211 200 N HA 0.146 4.871 4.740 -0.025 0.000 0.216 200 N C -0.138 175.374 175.510 0.003 0.000 1.240 200 N CA -0.043 53.007 53.050 0.001 0.000 0.895 200 N CB 1.131 39.619 38.487 0.001 0.000 1.102 200 N HN 0.450 nan 8.380 nan 0.000 0.498 201 K N 0.745 121.147 120.400 0.004 0.000 2.385 201 K HA 0.384 4.689 4.320 -0.025 0.000 0.248 201 K C 1.132 177.736 176.600 0.007 0.000 0.955 201 K CA -0.631 55.661 56.287 0.008 0.000 0.816 201 K CB 2.254 34.760 32.500 0.010 0.000 1.250 201 K HN -0.164 nan 8.250 nan 0.000 0.434 202 L N 1.060 122.288 121.223 0.009 0.000 2.013 202 L HA -0.233 4.092 4.340 -0.025 0.000 0.212 202 L C 2.324 179.199 176.870 0.009 0.000 1.073 202 L CA 1.331 56.172 54.840 0.002 0.000 0.753 202 L CB -0.303 41.763 42.059 0.012 0.000 0.890 202 L HN 0.493 nan 8.230 nan 0.000 0.432 203 V N 0.147 120.070 119.914 0.015 0.000 2.380 203 V HA -0.333 3.772 4.120 -0.025 0.000 0.251 203 V C 1.866 177.968 176.094 0.014 0.000 1.063 203 V CA 2.356 64.665 62.300 0.014 0.000 1.055 203 V CB -0.471 31.360 31.823 0.012 0.000 0.657 203 V HN 0.526 nan 8.190 nan 0.000 0.455 204 D N 0.212 120.619 120.400 0.012 0.000 2.357 204 D HA -0.142 4.483 4.640 -0.025 0.000 0.216 204 D C 2.098 178.408 176.300 0.017 0.000 0.973 204 D CA 1.767 55.774 54.000 0.012 0.000 0.912 204 D CB -0.319 40.486 40.800 0.008 0.000 0.900 204 D HN 0.773 nan 8.370 nan 0.000 0.501 205 T N -2.148 112.419 114.554 0.020 0.000 3.113 205 T HA 0.068 4.403 4.350 -0.025 0.000 0.256 205 T C 1.999 176.730 174.700 0.050 0.000 1.131 205 T CA 0.083 62.203 62.100 0.033 0.000 1.074 205 T CB -0.160 68.728 68.868 0.033 0.000 0.944 205 T HN 0.137 nan 8.240 nan 0.000 0.516 206 L N 1.545 122.792 121.223 0.039 0.000 2.477 206 L HA 0.198 4.523 4.340 -0.025 0.000 0.220 206 L C 2.674 179.567 176.870 0.038 0.000 1.106 206 L CA 0.716 55.581 54.840 0.042 0.000 0.851 206 L CB -0.178 41.897 42.059 0.028 0.000 0.994 206 L HN 0.393 nan 8.230 nan 0.000 0.462 207 S N -0.864 114.855 115.700 0.031 0.000 2.524 207 S HA 0.142 4.597 4.470 -0.025 0.000 0.216 207 S C 0.694 175.311 174.600 0.030 0.000 0.987 207 S CA -0.337 57.878 58.200 0.026 0.000 0.909 207 S CB 0.032 63.243 63.200 0.018 0.000 0.781 207 S HN 0.261 nan 8.310 nan 0.000 0.521 208 I N 1.852 122.444 120.570 0.036 0.000 2.677 208 I HA 0.316 4.471 4.170 -0.025 0.000 0.305 208 I C 0.204 176.354 176.117 0.055 0.000 0.988 208 I CA -0.827 60.493 61.300 0.034 0.000 1.260 208 I CB 1.492 39.505 38.000 0.021 0.000 1.410 208 I HN 0.222 nan 8.210 nan 0.000 0.523 209 E N 4.372 124.600 120.200 0.046 0.000 2.384 209 E HA -0.085 4.251 4.350 -0.025 0.000 0.266 209 E C 0.183 176.841 176.600 0.096 0.000 1.012 209 E CA -0.129 56.314 56.400 0.072 0.000 0.901 209 E CB 0.753 30.480 29.700 0.046 0.000 0.967 209 E HN 0.599 nan 8.360 nan 0.000 0.435 210 F N 4.838 124.791 119.950 0.004 0.000 2.095 210 F HA -0.221 4.291 4.527 -0.025 0.000 0.298 210 F C 1.457 177.261 175.800 0.006 0.000 1.104 210 F CA 1.972 59.976 58.000 0.006 0.000 1.232 210 F CB 0.084 39.088 39.000 0.007 0.000 0.987 210 F HN 0.608 nan 8.300 nan 0.000 0.475 211 D N 0.158 120.517 120.400 -0.068 0.000 2.178 211 D HA -0.198 4.427 4.640 -0.025 0.000 0.201 211 D C 2.157 178.356 176.300 -0.168 0.000 0.980 211 D CA 1.073 54.977 54.000 -0.160 0.000 0.842 211 D CB -0.388 40.407 40.800 -0.007 0.000 0.948 211 D HN 0.383 nan 8.370 nan 0.000 0.472 212 K N 0.427 120.764 120.400 -0.105 0.000 2.097 212 K HA -0.123 4.182 4.320 -0.025 0.000 0.205 212 K C 2.087 178.617 176.600 -0.116 0.000 1.050 212 K CA 0.416 56.654 56.287 -0.082 0.000 0.938 212 K CB 0.030 32.506 32.500 -0.040 0.000 0.718 212 K HN -0.009 nan 8.250 nan 0.000 0.442 213 L N 1.787 122.911 121.223 -0.166 0.000 2.068 213 L HA -0.081 4.244 4.340 -0.025 0.000 0.204 213 L C 2.283 179.005 176.870 -0.247 0.000 1.076 213 L CA 1.755 56.492 54.840 -0.171 0.000 0.753 213 L CB -0.630 41.339 42.059 -0.149 0.000 0.910 213 L HN 0.078 nan 8.230 nan 0.000 0.439 214 K N -0.574 119.554 120.400 -0.452 0.000 1.987 214 K HA -0.188 4.117 4.320 -0.025 0.000 0.216 214 K C 1.996 178.467 176.600 -0.215 0.000 1.051 214 K CA 1.891 57.922 56.287 -0.427 0.000 0.942 214 K CB -0.968 31.159 32.500 -0.622 0.000 0.722 214 K HN 0.440 nan 8.250 nan 0.000 0.444 215 G N 0.926 109.618 108.800 -0.178 0.000 2.517 215 G HA2 -0.308 3.637 3.960 -0.025 0.000 0.222 215 G HA3 -0.308 3.637 3.960 -0.025 0.000 0.222 215 G C 1.367 176.218 174.900 -0.081 0.000 1.109 215 G CA 1.371 46.408 45.100 -0.105 0.000 0.746 215 G HN 0.411 nan 8.290 nan 0.000 0.576 216 M N 0.311 119.859 119.600 -0.087 0.000 2.357 216 M HA 0.288 4.753 4.480 -0.025 0.000 0.266 216 M C 2.138 178.405 176.300 -0.056 0.000 1.095 216 M CA 1.075 56.338 55.300 -0.062 0.000 1.156 216 M CB 0.057 32.624 32.600 -0.055 0.000 1.365 216 M HN 0.373 nan 8.290 nan 0.000 0.447 217 I N -3.736 116.795 120.570 -0.066 0.000 4.288 217 I HA 0.590 4.745 4.170 -0.025 0.000 0.331 217 I C 0.581 176.669 176.117 -0.050 0.000 1.322 217 I CA 0.082 61.352 61.300 -0.049 0.000 1.149 217 I CB 0.129 38.108 38.000 -0.036 0.000 1.112 217 I HN 0.250 nan 8.210 nan 0.000 0.403 218 G N 2.409 111.168 108.800 -0.069 0.000 2.640 218 G HA2 -0.165 3.780 3.960 -0.025 0.000 0.686 218 G HA3 -0.165 3.780 3.960 -0.025 0.000 0.686 218 G C 0.044 174.910 174.900 -0.057 0.000 1.229 218 G CA 0.055 45.121 45.100 -0.056 0.000 0.796 218 G HN 0.386 nan 8.290 nan 0.000 0.654 219 E N 0.617 120.794 120.200 -0.038 0.000 2.118 219 E HA -0.106 4.229 4.350 -0.025 0.000 0.195 219 E C 2.577 179.229 176.600 0.087 0.000 0.992 219 E CA 2.195 58.606 56.400 0.019 0.000 0.804 219 E CB -0.126 29.614 29.700 0.067 0.000 0.741 219 E HN 1.062 nan 8.360 nan 0.000 0.458 220 A N 0.928 123.781 122.820 0.055 0.000 1.898 220 A HA -0.141 4.165 4.320 -0.025 0.000 0.216 220 A C 2.108 179.748 177.584 0.092 0.000 1.181 220 A CA 1.586 53.664 52.037 0.068 0.000 0.620 220 A CB -0.321 18.690 19.000 0.020 0.000 0.819 220 A HN 0.132 nan 8.150 nan 0.000 0.442 221 K N -0.369 120.063 120.400 0.053 0.000 2.148 221 K HA 0.072 4.378 4.320 -0.025 0.000 0.204 221 K C 2.052 178.744 176.600 0.152 0.000 1.050 221 K CA 1.013 57.352 56.287 0.086 0.000 0.942 221 K CB -0.238 32.276 32.500 0.023 0.000 0.724 221 K HN 0.421 nan 8.250 nan 0.000 0.446 222 A N 1.202 124.082 122.820 0.100 0.000 1.854 222 A HA -0.160 4.145 4.320 -0.025 0.000 0.214 222 A C 1.770 179.496 177.584 0.238 0.000 1.192 222 A CA 1.482 53.586 52.037 0.111 0.000 0.611 222 A CB -0.319 18.650 19.000 -0.052 0.000 0.832 222 A HN 0.193 nan 8.150 nan 0.000 0.442 223 K N -1.401 119.175 120.400 0.293 0.000 2.032 223 K HA -0.224 4.082 4.320 -0.025 0.000 0.209 223 K C 1.994 178.720 176.600 0.211 0.000 1.048 223 K CA 1.864 58.307 56.287 0.260 0.000 0.927 223 K CB -0.581 32.048 32.500 0.216 0.000 0.712 223 K HN 0.566 nan 8.250 nan 0.000 0.441 224 Y N 2.114 122.470 120.300 0.094 0.000 2.014 224 Y HA -0.286 4.249 4.550 -0.025 0.000 0.272 224 Y C 1.962 177.887 175.900 0.043 0.000 1.164 224 Y CA 1.622 59.766 58.100 0.074 0.000 1.114 224 Y CB -0.617 37.858 38.460 0.025 0.000 0.961 224 Y HN -0.046 nan 8.280 nan 0.000 0.489 225 L N -0.361 120.857 121.223 -0.009 0.000 2.127 225 L HA -0.257 4.068 4.340 -0.025 0.000 0.211 225 L C 2.505 179.327 176.870 -0.079 0.000 1.089 225 L CA 1.526 56.284 54.840 -0.137 0.000 0.757 225 L CB -0.520 41.546 42.059 0.012 0.000 0.899 225 L HN 0.373 nan 8.230 nan 0.000 0.434 226 I N -0.695 119.890 120.570 0.024 0.000 2.233 226 I HA -0.273 3.882 4.170 -0.025 0.000 0.243 226 I C 2.810 178.937 176.117 0.017 0.000 1.093 226 I CA 1.439 62.766 61.300 0.045 0.000 1.380 226 I CB -0.315 37.750 38.000 0.109 0.000 1.067 226 I HN 0.337 nan 8.210 nan 0.000 0.413 227 S N 1.466 117.181 115.700 0.025 0.000 2.383 227 S HA -0.184 4.271 4.470 -0.025 0.000 0.229 227 S C 2.040 176.669 174.600 0.047 0.000 1.030 227 S CA 1.117 59.347 58.200 0.050 0.000 1.002 227 S CB -0.914 62.351 63.200 0.107 0.000 0.829 227 S HN 0.404 nan 8.310 nan 0.000 0.467 228 L N 1.163 122.354 121.223 -0.053 0.000 2.083 228 L HA -0.022 4.303 4.340 -0.025 0.000 0.209 228 L C 3.185 180.074 176.870 0.031 0.000 1.083 228 L CA 1.143 55.945 54.840 -0.063 0.000 0.752 228 L CB -0.764 41.084 42.059 -0.351 0.000 0.899 228 L HN 0.510 nan 8.230 nan 0.000 0.433 229 A N 0.056 122.874 122.820 -0.004 0.000 1.898 229 A HA -0.165 4.140 4.320 -0.025 0.000 0.216 229 A C 2.260 179.861 177.584 0.029 0.000 1.181 229 A CA 1.215 53.264 52.037 0.020 0.000 0.620 229 A CB -0.394 18.611 19.000 0.010 0.000 0.819 229 A HN 0.320 nan 8.150 nan 0.000 0.442 230 R N -0.909 119.608 120.500 0.028 0.000 2.323 230 R HA -0.016 4.309 4.340 -0.025 0.000 0.198 230 R C 0.113 176.433 176.300 0.034 0.000 0.988 230 R CA 0.637 56.751 56.100 0.024 0.000 1.041 230 R CB -0.123 30.188 30.300 0.018 0.000 0.926 230 R HN 0.507 nan 8.270 nan 0.000 0.476 231 D N 1.196 121.631 120.400 0.058 0.000 2.800 231 D HA -0.175 4.450 4.640 -0.025 0.000 0.232 231 D C -0.617 175.733 176.300 0.082 0.000 1.137 231 D CA 1.017 55.064 54.000 0.078 0.000 0.718 231 D CB -1.024 39.793 40.800 0.029 0.000 1.084 231 D HN 0.517 nan 8.370 nan 0.000 0.432 232 E N -0.386 119.867 120.200 0.089 0.000 2.685 232 E HA 0.039 4.375 4.350 -0.025 0.000 0.208 232 E C -0.192 176.462 176.600 0.090 0.000 0.996 232 E CA -0.640 55.799 56.400 0.066 0.000 1.054 232 E CB 0.370 30.088 29.700 0.031 0.000 1.075 232 E HN 0.430 nan 8.360 nan 0.000 0.460 233 Y N 3.805 124.114 120.300 0.015 0.000 2.650 233 Y HA 0.028 4.563 4.550 -0.025 0.000 0.342 233 Y C -0.201 175.708 175.900 0.015 0.000 1.110 233 Y CA -0.552 57.548 58.100 -0.000 0.000 1.438 233 Y CB 0.146 38.592 38.460 -0.023 0.000 1.181 233 Y HN 0.034 nan 8.280 nan 0.000 0.526 234 N N 5.590 123.990 118.700 -0.499 0.000 2.461 234 N HA 0.246 4.971 4.740 -0.025 0.000 0.284 234 N C -1.797 173.362 175.510 -0.585 0.000 1.049 234 N CA -0.503 52.289 53.050 -0.430 0.000 0.889 234 N CB 1.719 40.098 38.487 -0.180 0.000 1.365 234 N HN 0.580 nan 8.380 nan 0.000 0.499 235 E N 2.943 122.787 120.200 -0.593 0.000 2.317 235 E HA 0.375 4.710 4.350 -0.025 0.000 0.270 235 E C -2.565 173.905 176.600 -0.215 0.000 0.899 235 E CA -1.178 54.979 56.400 -0.405 0.000 0.814 235 E CB 2.767 32.193 29.700 -0.456 0.000 1.296 235 E HN 0.562 nan 8.360 nan 0.000 0.404 236 P HA 0.276 nan 4.420 nan 0.000 0.274 236 P C 0.006 177.268 177.300 -0.063 0.000 1.237 236 P CA -0.618 62.436 63.100 -0.076 0.000 0.793 236 P CB 1.055 32.722 31.700 -0.054 0.000 0.977 237 I N 2.190 122.744 120.570 -0.026 0.000 2.452 237 I HA 0.161 4.317 4.170 -0.025 0.000 0.287 237 I C 1.292 177.413 176.117 0.008 0.000 1.079 237 I CA 0.244 61.541 61.300 -0.005 0.000 1.387 237 I CB -0.079 37.954 38.000 0.054 0.000 1.404 237 I HN 0.369 nan 8.210 nan 0.000 0.522 238 R N 3.176 123.680 120.500 0.006 0.000 2.621 238 R HA 0.620 4.945 4.340 -0.025 0.000 0.292 238 R C -0.855 175.464 176.300 0.032 0.000 0.969 238 R CA -0.720 55.389 56.100 0.014 0.000 0.887 238 R CB 0.794 31.093 30.300 -0.002 0.000 1.180 238 R HN 0.417 nan 8.270 nan 0.000 0.450 239 T N 3.001 117.576 114.554 0.036 0.000 2.908 239 T HA 0.029 4.364 4.350 -0.025 0.000 0.301 239 T C 0.096 174.820 174.700 0.040 0.000 1.019 239 T CA 0.153 62.279 62.100 0.044 0.000 1.152 239 T CB 0.218 69.109 68.868 0.038 0.000 0.966 239 T HN 0.354 nan 8.240 nan 0.000 0.540 240 R N 2.197 122.726 120.500 0.048 0.000 2.297 240 R HA 0.480 4.805 4.340 -0.025 0.000 0.308 240 R C -1.009 175.320 176.300 0.049 0.000 1.029 240 R CA -0.519 55.608 56.100 0.045 0.000 0.929 240 R CB 0.792 31.123 30.300 0.052 0.000 1.046 240 R HN 0.405 nan 8.270 nan 0.000 0.461 241 V N 4.972 124.915 119.914 0.048 0.000 2.357 241 V HA 0.292 4.397 4.120 -0.025 0.000 0.284 241 V C 0.273 176.416 176.094 0.081 0.000 1.018 241 V CA -0.829 61.510 62.300 0.065 0.000 0.841 241 V CB 1.220 33.081 31.823 0.064 0.000 0.991 241 V HN 0.708 nan 8.190 nan 0.000 0.437 242 R N 3.787 124.353 120.500 0.109 0.000 2.473 242 R HA 0.058 4.383 4.340 -0.025 0.000 0.315 242 R C 1.005 177.423 176.300 0.197 0.000 0.972 242 R CA 0.405 56.589 56.100 0.141 0.000 1.047 242 R CB 0.329 30.723 30.300 0.157 0.000 0.932 242 R HN 0.684 nan 8.270 nan 0.000 0.411 243 K N 1.381 121.816 120.400 0.058 0.000 2.211 243 K HA 0.006 4.311 4.320 -0.025 0.000 0.201 243 K C 0.456 176.832 176.600 -0.374 0.000 1.052 243 K CA 0.899 57.102 56.287 -0.141 0.000 0.973 243 K CB 0.344 32.765 32.500 -0.132 0.000 0.766 243 K HN 0.676 nan 8.250 nan 0.000 0.466 244 S N -0.213 115.453 115.700 -0.057 0.000 2.618 244 S HA 0.621 5.076 4.470 -0.025 0.000 0.277 244 S C -0.927 173.840 174.600 0.280 0.000 1.138 244 S CA -0.974 57.248 58.200 0.038 0.000 0.844 244 S CB 1.767 64.942 63.200 -0.042 0.000 1.127 244 S HN 0.052 nan 8.310 nan 0.000 0.474 245 I N 1.302 122.086 120.570 0.356 0.000 2.571 245 I HA 0.607 4.762 4.170 -0.025 0.000 0.286 245 I C 0.229 176.507 176.117 0.269 0.000 1.134 245 I CA -0.372 61.085 61.300 0.261 0.000 1.052 245 I CB 1.795 39.916 38.000 0.202 0.000 1.237 245 I HN 1.013 nan 8.210 nan 0.000 0.435 246 G N 4.411 113.328 108.800 0.195 0.000 3.086 246 G HA2 0.870 4.815 3.960 -0.025 0.000 0.282 246 G HA3 0.870 4.815 3.960 -0.025 0.000 0.282 246 G C -1.622 173.374 174.900 0.160 0.000 1.343 246 G CA -0.623 44.598 45.100 0.203 0.000 0.895 246 G HN 0.489 nan 8.290 nan 0.000 0.557 247 R N -1.162 119.423 120.500 0.142 0.000 2.633 247 R HA 0.549 4.874 4.340 -0.025 0.000 0.255 247 R C -2.310 174.045 176.300 0.091 0.000 1.106 247 R CA -0.579 55.592 56.100 0.119 0.000 0.959 247 R CB 1.384 31.771 30.300 0.146 0.000 1.259 247 R HN 0.564 nan 8.270 nan 0.000 0.453 248 I N 5.987 126.598 120.570 0.067 0.000 2.512 248 I HA 0.475 4.630 4.170 -0.025 0.000 0.287 248 I C -1.126 175.009 176.117 0.031 0.000 1.069 248 I CA -0.693 60.631 61.300 0.040 0.000 1.056 248 I CB 1.976 39.989 38.000 0.021 0.000 1.229 248 I HN 0.620 nan 8.210 nan 0.000 0.429 249 V N 4.124 124.050 119.914 0.019 0.000 2.667 249 V HA 0.666 4.771 4.120 -0.025 0.000 0.308 249 V C 0.065 176.096 176.094 -0.105 0.000 1.048 249 V CA -0.366 61.934 62.300 -0.001 0.000 0.928 249 V CB 1.546 33.414 31.823 0.075 0.000 1.004 249 V HN 0.741 nan 8.190 nan 0.000 0.444 250 T N 6.464 120.951 114.554 -0.112 0.000 2.856 250 T HA 0.510 4.846 4.350 -0.025 0.000 0.292 250 T C 0.123 174.614 174.700 -0.349 0.000 0.980 250 T CA -0.165 61.829 62.100 -0.177 0.000 1.091 250 T CB 0.708 69.518 68.868 -0.098 0.000 0.936 250 T HN 0.729 nan 8.240 nan 0.000 0.503 251 M N 2.440 121.740 119.600 -0.499 0.000 2.291 251 M HA 0.319 4.784 4.480 -0.025 0.000 0.324 251 M C 1.634 177.789 176.300 -0.242 0.000 1.148 251 M CA -0.764 54.057 55.300 -0.798 0.000 1.104 251 M CB 0.767 32.904 32.600 -0.772 0.000 1.483 251 M HN 0.439 nan 8.290 nan 0.000 0.467 252 K N 1.704 122.096 120.400 -0.013 0.000 2.103 252 K HA -0.110 4.195 4.320 -0.025 0.000 0.207 252 K C 0.155 176.783 176.600 0.047 0.000 1.048 252 K CA 1.563 57.898 56.287 0.081 0.000 0.930 252 K CB 0.209 32.810 32.500 0.168 0.000 0.716 252 K HN 0.722 nan 8.250 nan 0.000 0.444 253 R N -0.584 119.936 120.500 0.033 0.000 2.604 253 R HA 0.319 4.645 4.340 -0.025 0.000 0.270 253 R C -1.094 175.209 176.300 0.005 0.000 1.052 253 R CA -0.926 55.190 56.100 0.027 0.000 0.902 253 R CB 0.563 30.891 30.300 0.047 0.000 1.233 253 R HN -0.187 nan 8.270 nan 0.000 0.455 254 N N 0.971 119.669 118.700 -0.004 0.000 2.207 254 N HA 0.201 4.926 4.740 -0.025 0.000 0.223 254 N C -0.298 175.214 175.510 0.004 0.000 1.339 254 N CA 0.542 53.584 53.050 -0.013 0.000 0.889 254 N CB 0.516 38.999 38.487 -0.007 0.000 1.128 254 N HN 0.734 nan 8.380 nan 0.000 0.456 255 S N -1.669 114.032 115.700 0.001 0.000 2.732 255 S HA 0.176 4.631 4.470 -0.025 0.000 0.276 255 S C -1.451 173.154 174.600 0.008 0.000 0.917 255 S CA -0.827 57.380 58.200 0.013 0.000 0.985 255 S CB 0.072 63.289 63.200 0.029 0.000 1.244 255 S HN 0.705 nan 8.310 nan 0.000 0.458 256 R N 1.521 122.027 120.500 0.011 0.000 2.616 256 R HA 0.327 4.653 4.340 -0.025 0.000 0.427 256 R C -0.044 176.263 176.300 0.012 0.000 1.030 256 R CA -0.660 55.445 56.100 0.008 0.000 1.133 256 R CB -0.074 30.229 30.300 0.005 0.000 1.444 256 R HN 0.435 nan 8.270 nan 0.000 0.578 257 N N 2.551 121.262 118.700 0.018 0.000 2.482 257 N HA -0.010 4.715 4.740 -0.025 0.000 0.242 257 N C 1.010 176.529 175.510 0.016 0.000 1.100 257 N CA -0.128 52.933 53.050 0.018 0.000 0.946 257 N CB 1.062 39.562 38.487 0.023 0.000 1.227 257 N HN 0.175 nan 8.380 nan 0.000 0.508 258 L N 4.317 125.546 121.223 0.010 0.000 2.058 258 L HA -0.246 4.079 4.340 -0.025 0.000 0.226 258 L C 1.805 178.670 176.870 -0.008 0.000 1.089 258 L CA 2.003 56.843 54.840 0.000 0.000 0.799 258 L CB -0.411 41.653 42.059 0.007 0.000 0.900 258 L HN 0.518 nan 8.230 nan 0.000 0.442 259 E N -0.390 119.813 120.200 0.005 0.000 2.204 259 E HA -0.259 4.076 4.350 -0.025 0.000 0.195 259 E C 2.100 178.699 176.600 -0.001 0.000 0.990 259 E CA 1.387 57.790 56.400 0.005 0.000 0.821 259 E CB -0.168 29.543 29.700 0.018 0.000 0.750 259 E HN 0.783 nan 8.360 nan 0.000 0.477 260 E N -0.072 120.137 120.200 0.015 0.000 2.442 260 E HA 0.003 4.338 4.350 -0.025 0.000 0.195 260 E C 1.838 178.483 176.600 0.075 0.000 1.030 260 E CA 0.053 56.473 56.400 0.034 0.000 0.869 260 E CB 0.212 29.944 29.700 0.053 0.000 0.857 260 E HN 0.192 nan 8.360 nan 0.000 0.505 261 I N 0.325 120.926 120.570 0.052 0.000 2.867 261 I HA -0.100 4.055 4.170 -0.025 0.000 0.265 261 I C 2.165 178.268 176.117 -0.024 0.000 1.162 261 I CA 0.156 61.512 61.300 0.093 0.000 1.471 261 I CB 0.013 38.032 38.000 0.032 0.000 1.123 261 I HN -0.009 nan 8.210 nan 0.000 0.440 262 K N 1.159 121.458 120.400 -0.167 0.000 2.052 262 K HA -0.237 4.068 4.320 -0.025 0.000 0.215 262 K C -0.449 175.837 176.600 -0.524 0.000 1.053 262 K CA 2.158 58.157 56.287 -0.479 0.000 0.934 262 K CB -1.487 30.779 32.500 -0.391 0.000 0.717 262 K HN 0.220 nan 8.250 nan 0.000 0.450 263 P HA -0.191 nan 4.420 nan 0.000 0.216 263 P C 1.005 178.222 177.300 -0.139 0.000 1.154 263 P CA 1.474 64.480 63.100 -0.156 0.000 0.865 263 P CB -0.073 31.468 31.700 -0.264 0.000 0.789 264 Y N -1.438 118.829 120.300 -0.056 0.000 2.242 264 Y HA -0.115 4.419 4.550 -0.026 0.000 0.291 264 Y C 2.294 178.171 175.900 -0.039 0.000 1.137 264 Y CA 0.791 58.874 58.100 -0.028 0.000 1.181 264 Y CB -1.370 37.071 38.460 -0.032 0.000 0.989 264 Y HN -0.117 nan 8.280 nan 0.000 0.527 265 L N -1.209 120.024 121.223 0.016 0.000 2.027 265 L HA -0.177 4.148 4.340 -0.025 0.000 0.206 265 L C 1.943 178.839 176.870 0.042 0.000 1.074 265 L CA 1.717 56.529 54.840 -0.047 0.000 0.745 265 L CB -0.786 41.142 42.059 -0.219 0.000 0.898 265 L HN 0.037 nan 8.230 nan 0.000 0.433 266 F N -0.030 119.936 119.950 0.026 0.000 2.186 266 F HA -0.098 4.414 4.527 -0.025 0.000 0.299 266 F C 2.682 178.486 175.800 0.006 0.000 1.090 266 F CA 1.038 59.010 58.000 -0.047 0.000 1.307 266 F CB -1.086 38.028 39.000 0.191 0.000 1.019 266 F HN 0.052 nan 8.300 nan 0.000 0.489 267 R N 0.139 120.778 120.500 0.232 0.000 2.080 267 R HA -0.153 4.172 4.340 -0.025 0.000 0.236 267 R C 2.468 178.864 176.300 0.159 0.000 1.137 267 R CA 1.487 57.689 56.100 0.170 0.000 0.943 267 R CB -0.821 29.561 30.300 0.137 0.000 0.846 267 R HN 0.254 nan 8.270 nan 0.000 0.431 268 A N 1.012 123.928 122.820 0.160 0.000 1.948 268 A HA -0.188 4.117 4.320 -0.025 0.000 0.220 268 A C 2.133 179.837 177.584 0.201 0.000 1.177 268 A CA 1.455 53.589 52.037 0.163 0.000 0.636 268 A CB -0.594 18.491 19.000 0.142 0.000 0.815 268 A HN 0.264 nan 8.150 nan 0.000 0.449 269 I N -0.725 119.956 120.570 0.185 0.000 2.252 269 I HA -0.204 3.951 4.170 -0.025 0.000 0.245 269 I C 2.538 178.778 176.117 0.206 0.000 1.102 269 I CA 1.145 62.580 61.300 0.225 0.000 1.385 269 I CB -0.421 37.566 38.000 -0.022 0.000 1.064 269 I HN 0.289 nan 8.210 nan 0.000 0.414 270 E N 1.133 121.418 120.200 0.141 0.000 2.033 270 E HA -0.257 4.078 4.350 -0.025 0.000 0.199 270 E C 2.036 178.756 176.600 0.199 0.000 1.011 270 E CA 1.562 58.062 56.400 0.166 0.000 0.815 270 E CB -0.382 29.406 29.700 0.146 0.000 0.755 270 E HN 0.532 nan 8.360 nan 0.000 0.451 271 E N 0.448 120.751 120.200 0.172 0.000 2.085 271 E HA -0.139 4.197 4.350 -0.025 0.000 0.194 271 E C 2.207 178.941 176.600 0.224 0.000 0.994 271 E CA 1.338 57.850 56.400 0.187 0.000 0.801 271 E CB -0.063 29.725 29.700 0.146 0.000 0.743 271 E HN 0.065 nan 8.360 nan 0.000 0.453 272 S N 0.157 115.977 115.700 0.199 0.000 2.368 272 S HA -0.172 4.284 4.470 -0.025 0.000 0.225 272 S C 1.754 176.319 174.600 -0.058 0.000 1.030 272 S CA 1.043 59.320 58.200 0.128 0.000 0.999 272 S CB -0.363 62.998 63.200 0.269 0.000 0.844 272 S HN 0.312 nan 8.310 nan 0.000 0.459 273 Y N 0.056 120.301 120.300 -0.092 0.000 2.293 273 Y HA -0.140 4.394 4.550 -0.025 0.000 0.291 273 Y C 2.302 178.178 175.900 -0.041 0.000 1.137 273 Y CA 1.331 59.340 58.100 -0.151 0.000 1.202 273 Y CB -0.371 38.018 38.460 -0.118 0.000 0.990 273 Y HN 0.341 nan 8.280 nan 0.000 0.537 274 Y N 1.132 121.465 120.300 0.056 0.000 2.114 274 Y HA -0.246 4.289 4.550 -0.024 0.000 0.284 274 Y C 2.055 177.935 175.900 -0.033 0.000 1.143 274 Y CA 1.801 59.914 58.100 0.021 0.000 1.135 274 Y CB -0.455 38.025 38.460 0.033 0.000 0.980 274 Y HN -0.082 nan 8.280 nan 0.000 0.499 275 K N 0.182 120.524 120.400 -0.096 0.000 2.209 275 K HA -0.156 4.149 4.320 -0.025 0.000 0.204 275 K C 2.128 178.577 176.600 -0.252 0.000 1.048 275 K CA 1.403 57.568 56.287 -0.202 0.000 0.940 275 K CB -0.306 32.175 32.500 -0.032 0.000 0.729 275 K HN 0.394 nan 8.250 nan 0.000 0.451 276 L N 1.072 122.121 121.223 -0.290 0.000 2.046 276 L HA -0.168 4.158 4.340 -0.025 0.000 0.208 276 L C 0.278 176.938 176.870 -0.350 0.000 1.077 276 L CA 0.755 55.354 54.840 -0.402 0.000 0.747 276 L CB -0.735 40.971 42.059 -0.589 0.000 0.896 276 L HN 0.362 nan 8.230 nan 0.000 0.432 277 D N 0.871 121.102 120.400 -0.283 0.000 3.594 277 D HA -0.259 4.367 4.640 -0.025 0.000 0.197 277 D C 0.608 176.789 176.300 -0.199 0.000 1.142 277 D CA 0.638 54.503 54.000 -0.224 0.000 0.988 277 D CB 0.091 40.738 40.800 -0.256 0.000 0.822 277 D HN 0.263 nan 8.370 nan 0.000 0.420 278 K N -0.038 120.267 120.400 -0.159 0.000 3.615 278 K HA -0.239 4.067 4.320 -0.025 0.000 0.269 278 K C 0.379 176.876 176.600 -0.170 0.000 1.107 278 K CA 1.369 57.577 56.287 -0.132 0.000 1.059 278 K CB -1.464 30.972 32.500 -0.107 0.000 1.317 278 K HN 0.675 nan 8.250 nan 0.000 0.494 279 R N 1.218 121.549 120.500 -0.283 0.000 2.265 279 R HA 0.350 4.675 4.340 -0.025 0.000 0.314 279 R C 0.260 176.352 176.300 -0.347 0.000 1.053 279 R CA -0.479 55.386 56.100 -0.391 0.000 0.931 279 R CB 0.617 30.460 30.300 -0.763 0.000 1.024 279 R HN -0.035 nan 8.270 nan 0.000 0.457 280 I N 5.951 126.424 120.570 -0.163 0.000 2.321 280 I HA 0.303 4.458 4.170 -0.025 0.000 0.291 280 I C -2.049 174.130 176.117 0.105 0.000 0.998 280 I CA -2.997 58.275 61.300 -0.047 0.000 1.227 280 I CB 1.156 39.169 38.000 0.023 0.000 1.368 280 I HN 0.374 nan 8.210 nan 0.000 0.466 281 P HA 0.374 nan 4.420 nan 0.000 0.284 281 P C -0.394 177.041 177.300 0.226 0.000 1.258 281 P CA -0.565 62.742 63.100 0.345 0.000 0.824 281 P CB 1.935 33.878 31.700 0.405 0.000 1.038 282 K N 0.335 120.860 120.400 0.208 0.000 2.402 282 K HA 0.443 4.748 4.320 -0.025 0.000 0.204 282 K C 0.305 177.026 176.600 0.202 0.000 1.056 282 K CA -0.087 56.292 56.287 0.155 0.000 1.069 282 K CB 1.078 33.648 32.500 0.118 0.000 0.888 282 K HN 0.489 nan 8.250 nan 0.000 0.546 283 A N 1.744 124.688 122.820 0.207 0.000 2.398 283 A HA 0.631 4.936 4.320 -0.025 0.000 0.301 283 A C -1.412 176.270 177.584 0.164 0.000 1.041 283 A CA -0.674 51.466 52.037 0.171 0.000 0.711 283 A CB 1.174 20.243 19.000 0.116 0.000 1.240 283 A HN 0.249 nan 8.150 nan 0.000 0.420 284 I N 2.505 123.099 120.570 0.041 0.000 2.466 284 I HA 0.525 4.681 4.170 -0.025 0.000 0.289 284 I C -1.366 174.596 176.117 -0.259 0.000 1.026 284 I CA -0.398 60.798 61.300 -0.174 0.000 1.078 284 I CB 1.305 39.236 38.000 -0.114 0.000 1.249 284 I HN 0.739 nan 8.210 nan 0.000 0.429 285 H N 6.349 125.252 119.070 -0.278 0.000 2.547 285 H HA 0.385 4.926 4.556 -0.025 0.000 0.342 285 H C -1.027 174.193 175.328 -0.180 0.000 1.048 285 H CA -0.602 55.346 56.048 -0.166 0.000 1.204 285 H CB 2.564 32.254 29.762 -0.121 0.000 1.493 285 H HN 0.306 nan 8.280 nan 0.000 0.511 286 V N 5.024 124.933 119.914 -0.007 0.000 2.383 286 V HA 0.127 4.232 4.120 -0.025 0.000 0.275 286 V C 0.260 176.359 176.094 0.008 0.000 1.036 286 V CA -0.543 61.745 62.300 -0.020 0.000 0.889 286 V CB 1.293 33.106 31.823 -0.016 0.000 0.985 286 V HN 0.408 nan 8.190 nan 0.000 0.459 287 V N 4.288 124.201 119.914 -0.002 0.000 2.547 287 V HA 0.875 4.980 4.120 -0.025 0.000 0.299 287 V C 0.309 176.398 176.094 -0.009 0.000 1.040 287 V CA -0.438 61.861 62.300 -0.002 0.000 0.913 287 V CB 1.678 33.495 31.823 -0.010 0.000 0.992 287 V HN 0.972 nan 8.190 nan 0.000 0.449 288 A N 3.579 126.393 122.820 -0.011 0.000 2.414 288 A HA 0.827 5.132 4.320 -0.025 0.000 0.306 288 A C -1.046 176.527 177.584 -0.019 0.000 1.054 288 A CA -0.537 51.490 52.037 -0.017 0.000 0.724 288 A CB 2.034 21.024 19.000 -0.015 0.000 1.267 288 A HN 0.646 nan 8.150 nan 0.000 0.418 289 V N 3.397 123.295 119.914 -0.026 0.000 2.257 289 V HA 0.291 4.396 4.120 -0.025 0.000 0.269 289 V C 0.898 176.977 176.094 -0.025 0.000 1.040 289 V CA 0.061 62.347 62.300 -0.024 0.000 0.813 289 V CB 0.539 32.345 31.823 -0.027 0.000 1.065 289 V HN 1.142 nan 8.190 nan 0.000 0.457 290 T N 0.805 115.347 114.554 -0.019 0.000 2.785 290 T HA -0.040 4.295 4.350 -0.025 0.000 0.341 290 T C 1.422 176.113 174.700 -0.015 0.000 1.093 290 T CA 0.603 62.693 62.100 -0.016 0.000 1.103 290 T CB 0.571 69.433 68.868 -0.011 0.000 1.011 290 T HN 0.843 nan 8.240 nan 0.000 0.549 291 E N 1.244 121.437 120.200 -0.012 0.000 2.130 291 E HA -0.252 4.083 4.350 -0.025 0.000 0.196 291 E C 1.160 177.758 176.600 -0.004 0.000 0.998 291 E CA 1.654 58.049 56.400 -0.008 0.000 0.806 291 E CB -0.467 29.230 29.700 -0.004 0.000 0.738 291 E HN 0.903 nan 8.360 nan 0.000 0.459 292 D N 1.534 121.932 120.400 -0.004 0.000 2.323 292 D HA -0.031 4.594 4.640 -0.025 0.000 0.239 292 D C 0.973 177.270 176.300 -0.004 0.000 1.129 292 D CA 0.088 54.087 54.000 -0.003 0.000 0.865 292 D CB -0.131 40.668 40.800 -0.003 0.000 0.913 292 D HN 0.390 nan 8.370 nan 0.000 0.517 293 L N -1.321 119.898 121.223 -0.006 0.000 4.884 293 L HA -0.249 4.076 4.340 -0.025 0.000 0.430 293 L C -0.074 176.790 176.870 -0.010 0.000 1.087 293 L CA 0.604 55.439 54.840 -0.008 0.000 1.033 293 L CB -1.996 40.060 42.059 -0.005 0.000 2.030 293 L HN 0.064 nan 8.230 nan 0.000 0.762 294 D N 0.271 120.665 120.400 -0.010 0.000 2.360 294 D HA 0.523 5.148 4.640 -0.025 0.000 0.242 294 D C 0.318 176.611 176.300 -0.013 0.000 1.184 294 D CA 0.108 54.102 54.000 -0.011 0.000 0.930 294 D CB 0.682 41.476 40.800 -0.010 0.000 1.161 294 D HN 0.129 nan 8.370 nan 0.000 0.447 295 I N 1.570 122.132 120.570 -0.014 0.000 2.355 295 I HA 0.276 4.431 4.170 -0.025 0.000 0.288 295 I C -0.697 175.412 176.117 -0.013 0.000 0.999 295 I CA -0.770 60.521 61.300 -0.016 0.000 1.163 295 I CB 1.447 39.435 38.000 -0.020 0.000 1.316 295 I HN -0.036 nan 8.210 nan 0.000 0.454 296 V N 4.821 124.729 119.914 -0.010 0.000 2.715 296 V HA 0.720 4.825 4.120 -0.025 0.000 0.310 296 V C -0.085 176.010 176.094 0.001 0.000 1.054 296 V CA -0.432 61.865 62.300 -0.005 0.000 0.928 296 V CB 2.001 33.822 31.823 -0.004 0.000 1.007 296 V HN 0.890 nan 8.190 nan 0.000 0.437 297 S N 3.859 119.567 115.700 0.013 0.000 2.550 297 S HA 0.847 5.302 4.470 -0.025 0.000 0.270 297 S C -1.407 173.230 174.600 0.061 0.000 1.145 297 S CA -1.126 57.096 58.200 0.038 0.000 0.852 297 S CB 2.680 65.905 63.200 0.042 0.000 1.119 297 S HN 0.580 nan 8.310 nan 0.000 0.465 298 R N 0.497 121.039 120.500 0.071 0.000 2.604 298 R HA 0.773 5.099 4.340 -0.025 0.000 0.281 298 R C 0.014 176.286 176.300 -0.047 0.000 1.020 298 R CA -0.333 55.784 56.100 0.030 0.000 0.899 298 R CB 1.656 31.956 30.300 -0.001 0.000 1.205 298 R HN 1.051 nan 8.270 nan 0.000 0.450 299 G N 0.538 109.215 108.800 -0.206 0.000 3.176 299 G HA2 0.793 4.738 3.960 -0.025 0.000 0.272 299 G HA3 0.793 4.738 3.960 -0.025 0.000 0.272 299 G C -1.303 173.383 174.900 -0.357 0.000 1.349 299 G CA -0.625 44.114 45.100 -0.601 0.000 0.953 299 G HN 0.415 nan 8.290 nan 0.000 0.559 300 R N -0.973 119.317 120.500 -0.350 0.000 2.764 300 R HA 0.451 4.777 4.340 -0.025 0.000 0.250 300 R C -1.763 174.481 176.300 -0.094 0.000 1.122 300 R CA -0.414 55.572 56.100 -0.189 0.000 1.022 300 R CB 1.315 31.541 30.300 -0.123 0.000 1.266 300 R HN 0.591 nan 8.270 nan 0.000 0.454 301 T N 4.448 118.914 114.554 -0.146 0.000 2.794 301 T HA 0.542 4.877 4.350 -0.025 0.000 0.280 301 T C -0.929 173.673 174.700 -0.163 0.000 0.987 301 T CA -0.158 61.917 62.100 -0.041 0.000 0.993 301 T CB 0.427 69.274 68.868 -0.035 0.000 0.939 301 T HN 0.244 nan 8.240 nan 0.000 0.449 302 F N 3.662 123.530 119.950 -0.138 0.000 2.470 302 F HA 0.408 4.920 4.527 -0.025 0.000 0.329 302 F C -1.291 174.376 175.800 -0.221 0.000 1.072 302 F CA -2.445 55.392 58.000 -0.272 0.000 0.989 302 F CB 1.451 40.080 39.000 -0.619 0.000 1.193 302 F HN 0.343 nan 8.300 nan 0.000 0.481 303 P HA -0.038 nan 4.420 nan 0.000 0.245 303 P C -0.567 176.843 177.300 0.183 0.000 1.212 303 P CA 1.047 64.213 63.100 0.111 0.000 0.774 303 P CB -0.136 31.659 31.700 0.159 0.000 0.999 304 H N -2.933 116.256 119.070 0.199 0.000 2.960 304 H HA 0.565 5.106 4.556 -0.025 0.000 0.338 304 H C -0.162 175.247 175.328 0.136 0.000 1.261 304 H CA -0.984 55.150 56.048 0.143 0.000 1.136 304 H CB 0.542 30.376 29.762 0.120 0.000 1.875 304 H HN -0.158 nan 8.280 nan 0.000 0.550 305 G N 0.143 109.076 108.800 0.221 0.000 2.594 305 G HA2 0.413 4.358 3.960 -0.025 0.000 0.243 305 G HA3 0.413 4.358 3.960 -0.025 0.000 0.243 305 G C -0.214 174.760 174.900 0.124 0.000 1.229 305 G CA -0.685 44.499 45.100 0.140 0.000 0.843 305 G HN 0.506 nan 8.290 nan 0.000 0.578 306 I N 1.358 121.970 120.570 0.070 0.000 2.312 306 I HA 0.202 4.357 4.170 -0.025 0.000 0.290 306 I C 0.801 177.001 176.117 0.139 0.000 1.008 306 I CA -0.525 60.789 61.300 0.022 0.000 1.226 306 I CB 1.546 39.564 38.000 0.031 0.000 1.371 306 I HN 0.523 nan 8.210 nan 0.000 0.468 307 S N 5.259 121.002 115.700 0.072 0.000 2.603 307 S HA 0.175 4.630 4.470 -0.025 0.000 0.268 307 S C 1.061 175.644 174.600 -0.028 0.000 1.317 307 S CA -0.616 57.610 58.200 0.044 0.000 1.012 307 S CB 1.641 64.839 63.200 -0.003 0.000 0.926 307 S HN 0.753 nan 8.310 nan 0.000 0.539 308 K N 0.798 121.028 120.400 -0.284 0.000 2.103 308 K HA -0.194 4.111 4.320 -0.025 0.000 0.207 308 K C 1.631 178.182 176.600 -0.081 0.000 1.048 308 K CA 1.906 57.814 56.287 -0.632 0.000 0.930 308 K CB -0.317 31.719 32.500 -0.774 0.000 0.716 308 K HN 0.738 nan 8.250 nan 0.000 0.444 309 E N -0.191 119.970 120.200 -0.065 0.000 2.058 309 E HA -0.148 4.187 4.350 -0.025 0.000 0.194 309 E C 1.959 178.589 176.600 0.050 0.000 0.997 309 E CA 2.028 58.413 56.400 -0.026 0.000 0.801 309 E CB -0.464 29.188 29.700 -0.079 0.000 0.746 309 E HN 0.288 nan 8.360 nan 0.000 0.450 310 T N 0.525 115.090 114.554 0.018 0.000 2.720 310 T HA -0.194 4.141 4.350 -0.025 0.000 0.268 310 T C 1.925 176.667 174.700 0.069 0.000 1.037 310 T CA 1.418 63.523 62.100 0.009 0.000 1.144 310 T CB -0.456 68.345 68.868 -0.112 0.000 0.864 310 T HN 0.307 nan 8.240 nan 0.000 0.444 311 A N 0.420 123.316 122.820 0.126 0.000 1.883 311 A HA -0.120 4.185 4.320 -0.025 0.000 0.217 311 A C 2.035 179.748 177.584 0.216 0.000 1.186 311 A CA 1.531 53.720 52.037 0.253 0.000 0.624 311 A CB -1.151 18.119 19.000 0.451 0.000 0.822 311 A HN 0.526 nan 8.150 nan 0.000 0.444 312 Y N 1.359 121.712 120.300 0.088 0.000 2.030 312 Y HA -0.306 4.229 4.550 -0.025 0.000 0.274 312 Y C 3.315 179.315 175.900 0.167 0.000 1.153 312 Y CA 2.487 60.630 58.100 0.071 0.000 1.115 312 Y CB -0.483 37.857 38.460 -0.199 0.000 0.969 312 Y HN 0.508 nan 8.280 nan 0.000 0.488 313 S N -0.466 115.396 115.700 0.269 0.000 2.356 313 S HA -0.242 4.213 4.470 -0.025 0.000 0.223 313 S C 1.918 176.641 174.600 0.205 0.000 1.032 313 S CA 1.444 59.771 58.200 0.211 0.000 1.005 313 S CB -0.606 62.678 63.200 0.140 0.000 0.867 313 S HN 0.435 nan 8.310 nan 0.000 0.449 314 E N 2.296 122.614 120.200 0.197 0.000 2.204 314 E HA -0.110 4.225 4.350 -0.025 0.000 0.195 314 E C 2.111 178.810 176.600 0.164 0.000 0.990 314 E CA 1.419 57.941 56.400 0.203 0.000 0.821 314 E CB -0.538 29.317 29.700 0.260 0.000 0.750 314 E HN 0.766 nan 8.360 nan 0.000 0.477 315 S N -1.023 114.780 115.700 0.171 0.000 2.383 315 S HA -0.115 4.340 4.470 -0.025 0.000 0.227 315 S C 2.083 176.749 174.600 0.111 0.000 1.026 315 S CA 1.096 59.370 58.200 0.124 0.000 0.981 315 S CB -0.567 62.720 63.200 0.146 0.000 0.818 315 S HN 0.129 nan 8.310 nan 0.000 0.472 316 V N 2.400 122.415 119.914 0.168 0.000 2.427 316 V HA -0.130 3.975 4.120 -0.025 0.000 0.248 316 V C 2.614 178.760 176.094 0.087 0.000 1.051 316 V CA 1.876 64.251 62.300 0.126 0.000 1.048 316 V CB -0.756 31.183 31.823 0.194 0.000 0.666 316 V HN 0.482 nan 8.190 nan 0.000 0.456 317 K N 0.088 120.547 120.400 0.098 0.000 2.057 317 K HA -0.098 4.207 4.320 -0.025 0.000 0.207 317 K C 2.101 178.729 176.600 0.047 0.000 1.049 317 K CA 1.354 57.685 56.287 0.072 0.000 0.931 317 K CB -0.319 32.231 32.500 0.084 0.000 0.714 317 K HN 0.359 nan 8.250 nan 0.000 0.440 318 L N 0.667 121.917 121.223 0.044 0.000 2.056 318 L HA -0.157 4.168 4.340 -0.025 0.000 0.207 318 L C 2.384 179.262 176.870 0.013 0.000 1.078 318 L CA 0.380 55.230 54.840 0.017 0.000 0.749 318 L CB -0.491 41.570 42.059 0.002 0.000 0.901 318 L HN 0.148 nan 8.230 nan 0.000 0.433 319 L N -0.153 121.079 121.223 0.016 0.000 2.042 319 L HA -0.258 4.067 4.340 -0.025 0.000 0.210 319 L C 2.506 179.380 176.870 0.008 0.000 1.076 319 L CA 1.823 56.666 54.840 0.005 0.000 0.749 319 L CB -0.715 41.341 42.059 -0.006 0.000 0.893 319 L HN 0.285 nan 8.230 nan 0.000 0.432 320 Q N -0.428 119.381 119.800 0.017 0.000 2.050 320 Q HA -0.270 4.055 4.340 -0.025 0.000 0.202 320 Q C 2.299 178.306 176.000 0.012 0.000 0.980 320 Q CA 1.871 57.684 55.803 0.017 0.000 0.840 320 Q CB -0.266 28.487 28.738 0.026 0.000 0.898 320 Q HN 0.541 nan 8.270 nan 0.000 0.424 321 K N 0.732 121.139 120.400 0.011 0.000 2.281 321 K HA -0.146 4.159 4.320 -0.025 0.000 0.203 321 K C 1.753 178.356 176.600 0.004 0.000 1.046 321 K CA 0.880 57.170 56.287 0.006 0.000 0.938 321 K CB 0.018 32.519 32.500 0.002 0.000 0.737 321 K HN 0.203 nan 8.250 nan 0.000 0.458 322 I N 0.201 120.773 120.570 0.004 0.000 2.584 322 I HA -0.188 3.967 4.170 -0.025 0.000 0.255 322 I C 1.621 177.739 176.117 0.002 0.000 1.145 322 I CA 0.202 61.504 61.300 0.002 0.000 1.462 322 I CB 0.073 38.073 38.000 0.001 0.000 1.102 322 I HN 0.128 nan 8.210 nan 0.000 0.433 323 L N 0.547 121.772 121.223 0.003 0.000 2.131 323 L HA -0.093 4.233 4.340 -0.025 0.000 0.206 323 L C 2.198 179.071 176.870 0.005 0.000 1.087 323 L CA 1.725 56.567 54.840 0.004 0.000 0.767 323 L CB -0.743 41.319 42.059 0.005 0.000 0.917 323 L HN 0.194 nan 8.230 nan 0.000 0.441 324 E N -0.826 119.378 120.200 0.006 0.000 2.358 324 E HA -0.105 4.230 4.350 -0.025 0.000 0.195 324 E C 1.120 177.722 176.600 0.003 0.000 1.010 324 E CA 0.501 56.904 56.400 0.005 0.000 0.856 324 E CB 0.147 29.851 29.700 0.006 0.000 0.795 324 E HN 0.516 nan 8.360 nan 0.000 0.504 325 E N 0.174 120.376 120.200 0.002 0.000 2.538 325 E HA 0.075 4.410 4.350 -0.025 0.000 0.207 325 E C -0.334 176.266 176.600 0.000 0.000 1.002 325 E CA -0.080 56.321 56.400 0.001 0.000 0.952 325 E CB 0.742 30.442 29.700 0.001 0.000 1.031 325 E HN 0.005 nan 8.360 nan 0.000 0.476 326 D N 0.301 120.701 120.400 0.001 0.000 2.661 326 D HA 0.025 4.650 4.640 -0.025 0.000 0.228 326 D C -0.286 176.014 176.300 0.000 0.000 1.210 326 D CA -0.145 53.855 54.000 -0.000 0.000 0.826 326 D CB 1.609 42.408 40.800 -0.001 0.000 1.542 326 D HN 0.074 nan 8.370 nan 0.000 0.447 327 E N 1.134 121.334 120.200 -0.000 0.000 2.539 327 E HA 0.196 4.531 4.350 -0.025 0.000 0.215 327 E C 0.206 176.806 176.600 0.000 0.000 0.965 327 E CA -0.397 56.004 56.400 0.001 0.000 1.019 327 E CB 0.884 30.584 29.700 0.001 0.000 1.059 327 E HN 0.155 nan 8.360 nan 0.000 0.496 328 R N 1.432 121.932 120.500 -0.001 0.000 2.822 328 R HA 0.262 4.587 4.340 -0.025 0.000 0.277 328 R C 0.010 176.309 176.300 -0.003 0.000 1.102 328 R CA 0.020 56.119 56.100 -0.002 0.000 1.207 328 R CB 0.540 30.837 30.300 -0.004 0.000 1.139 328 R HN -0.039 nan 8.270 nan 0.000 0.557 329 K N 0.815 121.213 120.400 -0.003 0.000 2.110 329 K HA 0.333 4.638 4.320 -0.025 0.000 0.263 329 K C -0.153 176.440 176.600 -0.011 0.000 0.975 329 K CA -0.434 55.850 56.287 -0.005 0.000 0.895 329 K CB 1.108 33.606 32.500 -0.002 0.000 1.060 329 K HN 0.331 nan 8.250 nan 0.000 0.448 330 I N 2.156 122.716 120.570 -0.016 0.000 2.472 330 I HA 0.182 4.337 4.170 -0.025 0.000 0.290 330 I C 1.428 177.518 176.117 -0.044 0.000 1.016 330 I CA 0.026 61.308 61.300 -0.029 0.000 1.348 330 I CB 1.326 39.308 38.000 -0.030 0.000 1.417 330 I HN 0.712 nan 8.210 nan 0.000 0.521 331 R N 4.050 124.516 120.500 -0.056 0.000 2.350 331 R HA 0.311 4.636 4.340 -0.025 0.000 0.199 331 R C 0.039 176.270 176.300 -0.115 0.000 0.876 331 R CA 0.001 56.058 56.100 -0.072 0.000 1.062 331 R CB 0.704 30.978 30.300 -0.044 0.000 1.263 331 R HN 0.546 nan 8.270 nan 0.000 0.641 332 R N 0.907 121.350 120.500 -0.094 0.000 2.483 332 R HA 0.347 4.672 4.340 -0.025 0.000 0.303 332 R C -1.491 174.760 176.300 -0.081 0.000 0.987 332 R CA -0.702 55.336 56.100 -0.104 0.000 0.881 332 R CB 2.164 32.426 30.300 -0.064 0.000 1.177 332 R HN 0.023 nan 8.270 nan 0.000 0.451 333 I N 1.045 121.558 120.570 -0.096 0.000 2.648 333 I HA 0.774 4.929 4.170 -0.025 0.000 0.304 333 I C -0.128 175.983 176.117 -0.009 0.000 1.009 333 I CA -0.187 61.086 61.300 -0.045 0.000 1.114 333 I CB 2.129 40.109 38.000 -0.033 0.000 1.293 333 I HN 0.736 nan 8.210 nan 0.000 0.449 334 G N 4.500 113.303 108.800 0.005 0.000 2.506 334 G HA2 0.533 4.478 3.960 -0.025 0.000 0.292 334 G HA3 0.533 4.478 3.960 -0.025 0.000 0.292 334 G C -2.185 172.725 174.900 0.017 0.000 1.425 334 G CA -0.398 44.719 45.100 0.029 0.000 0.788 334 G HN 0.658 nan 8.290 nan 0.000 0.490 335 V N -0.590 119.345 119.914 0.036 0.000 3.019 335 V HA 0.984 5.089 4.120 -0.025 0.000 0.317 335 V C -0.531 175.529 176.094 -0.056 0.000 1.094 335 V CA -1.109 61.161 62.300 -0.050 0.000 1.000 335 V CB 2.093 33.904 31.823 -0.019 0.000 1.060 335 V HN 1.054 nan 8.190 nan 0.000 0.443 336 R N 2.995 123.357 120.500 -0.231 0.000 2.510 336 R HA 0.517 4.842 4.340 -0.025 0.000 0.287 336 R C -2.209 173.966 176.300 -0.208 0.000 1.084 336 R CA -0.315 55.733 56.100 -0.087 0.000 0.934 336 R CB 1.258 31.535 30.300 -0.038 0.000 1.201 336 R HN 0.569 nan 8.270 nan 0.000 0.431 337 F N 2.780 122.806 119.950 0.126 0.000 2.443 337 F HA 0.626 5.138 4.527 -0.026 0.000 0.335 337 F C 0.576 176.464 175.800 0.146 0.000 1.104 337 F CA -0.114 57.983 58.000 0.161 0.000 1.013 337 F CB 2.203 41.289 39.000 0.143 0.000 1.136 337 F HN 0.686 nan 8.300 nan 0.000 0.470 338 S N 0.292 116.114 115.700 0.203 0.000 2.819 338 S HA 0.587 5.043 4.470 -0.025 0.000 0.299 338 S C -0.940 173.512 174.600 -0.247 0.000 1.192 338 S CA -1.358 56.695 58.200 -0.245 0.000 0.847 338 S CB 1.478 64.567 63.200 -0.185 0.000 1.224 338 S HN 0.602 nan 8.310 nan 0.000 0.537 339 K N 0.467 120.623 120.400 -0.408 0.000 3.393 339 K HA -0.128 4.177 4.320 -0.025 0.000 0.272 339 K C -1.097 175.493 176.600 -0.017 0.000 1.004 339 K CA 0.237 56.419 56.287 -0.175 0.000 0.764 339 K CB -1.966 30.518 32.500 -0.026 0.000 1.373 339 K HN 0.398 nan 8.250 nan 0.000 0.458 340 F N 0.731 120.706 119.950 0.042 0.000 2.490 340 F HA 0.212 4.723 4.527 -0.025 0.000 0.336 340 F C 1.816 177.631 175.800 0.025 0.000 1.178 340 F CA -0.879 57.137 58.000 0.026 0.000 1.301 340 F CB 0.158 39.163 39.000 0.008 0.000 1.175 340 F HN 0.008 nan 8.300 nan 0.000 0.593 341 I N 0.000 120.707 120.570 0.228 0.000 2.984 341 I HA 0.000 4.155 4.170 -0.025 0.000 0.288 341 I CA 0.000 61.379 61.300 0.132 0.000 1.566 341 I CB 0.000 38.058 38.000 0.097 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494