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 2r8i_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 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 I N 3.752 124.374 120.570 0.086 0.000 2.418 2 I HA 0.608 4.779 4.170 0.001 0.000 0.287 2 I C -0.245 175.978 176.117 0.178 0.000 1.008 2 I CA -1.051 60.344 61.300 0.158 0.000 1.104 2 I CB 1.993 40.063 38.000 0.117 0.000 1.264 2 I HN 0.211 nan 8.210 nan 0.000 0.438 3 V N 7.049 127.097 119.914 0.224 0.000 2.459 3 V HA 0.437 4.558 4.120 0.001 0.000 0.295 3 V C -0.304 175.937 176.094 0.246 0.000 1.029 3 V CA -0.636 61.804 62.300 0.234 0.000 0.874 3 V CB 2.327 34.307 31.823 0.262 0.000 0.985 3 V HN 0.531 nan 8.190 nan 0.000 0.438 4 L N 5.500 126.858 121.223 0.224 0.000 2.319 4 L HA 0.635 4.975 4.340 0.001 0.000 0.281 4 L C -1.292 175.693 176.870 0.191 0.000 1.005 4 L CA -0.483 54.461 54.840 0.173 0.000 0.828 4 L CB 1.188 43.304 42.059 0.094 0.000 1.227 4 L HN 0.658 nan 8.230 nan 0.000 0.415 5 F N 5.969 125.907 119.950 -0.020 0.000 2.427 5 F HA 0.638 5.166 4.527 0.002 0.000 0.346 5 F C -1.088 174.591 175.800 -0.201 0.000 1.120 5 F CA -0.591 57.290 58.000 -0.199 0.000 1.033 5 F CB 1.519 40.363 39.000 -0.260 0.000 1.126 5 F HN 0.093 nan 8.300 nan 0.000 0.462 6 V N 5.796 125.167 119.914 -0.905 0.000 2.417 6 V HA 0.340 4.460 4.120 0.001 0.000 0.291 6 V C -1.008 174.388 176.094 -1.163 0.000 1.024 6 V CA -0.688 61.158 62.300 -0.757 0.000 0.861 6 V CB 1.554 33.167 31.823 -0.349 0.000 0.985 6 V HN 0.715 nan 8.190 nan 0.000 0.436 7 D N 4.415 124.319 120.400 -0.827 0.000 2.542 7 D HA 0.328 4.969 4.640 0.001 0.000 0.252 7 D C -0.825 175.301 176.300 -0.290 0.000 1.222 7 D CA -0.420 53.151 54.000 -0.715 0.000 0.895 7 D CB 1.197 41.695 40.800 -0.503 0.000 1.207 7 D HN 0.166 nan 8.370 nan 0.000 0.558 8 F N 1.806 121.546 119.950 -0.350 0.000 2.538 8 F HA 0.160 4.688 4.527 0.001 0.000 0.371 8 F C 1.244 176.949 175.800 -0.158 0.000 1.087 8 F CA -0.658 57.169 58.000 -0.289 0.000 1.250 8 F CB 0.077 38.791 39.000 -0.476 0.000 1.110 8 F HN 0.136 nan 8.300 nan 0.000 0.570 9 D N 3.044 123.468 120.400 0.039 0.000 2.390 9 D HA 0.013 4.654 4.640 0.001 0.000 0.249 9 D C 0.460 176.650 176.300 -0.184 0.000 1.144 9 D CA 0.008 54.015 54.000 0.011 0.000 0.880 9 D CB 0.076 40.877 40.800 0.002 0.000 1.182 9 D HN 0.638 nan 8.370 nan 0.000 0.451 10 Y N 0.253 120.692 120.300 0.232 0.000 2.933 10 Y HA -0.363 4.187 4.550 0.001 0.000 0.217 10 Y C 0.856 176.852 175.900 0.159 0.000 1.119 10 Y CA -0.402 57.793 58.100 0.157 0.000 0.949 10 Y CB -2.368 36.198 38.460 0.176 0.000 1.159 10 Y HN 0.281 nan 8.280 nan 0.000 0.511 11 F N 1.376 121.275 119.950 -0.084 0.000 2.054 11 F HA -0.389 4.139 4.527 0.001 0.000 0.294 11 F C 2.230 178.021 175.800 -0.015 0.000 1.126 11 F CA 2.293 60.265 58.000 -0.048 0.000 1.226 11 F CB -1.001 38.048 39.000 0.081 0.000 0.947 11 F HN 0.377 nan 8.300 nan 0.000 0.509 12 Y N 0.194 120.170 120.300 -0.540 0.000 2.114 12 Y HA -0.202 4.349 4.550 0.001 0.000 0.282 12 Y C 2.690 178.239 175.900 -0.584 0.000 1.165 12 Y CA 0.987 58.470 58.100 -1.028 0.000 1.148 12 Y CB -1.871 36.101 38.460 -0.813 0.000 0.972 12 Y HN 0.198 nan 8.280 nan 0.000 0.504 13 A N -0.333 122.477 122.820 -0.016 0.000 1.873 13 A HA -0.237 4.083 4.320 0.001 0.000 0.215 13 A C 2.299 179.971 177.584 0.148 0.000 1.186 13 A CA 1.678 53.784 52.037 0.114 0.000 0.616 13 A CB -0.876 18.274 19.000 0.250 0.000 0.823 13 A HN 0.507 nan 8.150 nan 0.000 0.442 14 Q N -0.310 119.547 119.800 0.095 0.000 2.135 14 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 14 Q C 2.047 178.011 176.000 -0.060 0.000 0.981 14 Q CA 1.827 57.590 55.803 -0.068 0.000 0.856 14 Q CB -0.213 28.186 28.738 -0.566 0.000 0.902 14 Q HN 0.472 nan 8.270 nan 0.000 0.425 15 V N 1.248 121.060 119.914 -0.170 0.000 2.295 15 V HA -0.238 3.882 4.120 0.001 0.000 0.246 15 V C 2.187 178.279 176.094 -0.003 0.000 1.049 15 V CA 1.809 64.033 62.300 -0.126 0.000 1.024 15 V CB -0.503 31.169 31.823 -0.252 0.000 0.648 15 V HN 0.349 nan 8.190 nan 0.000 0.447 16 E N 0.207 120.419 120.200 0.020 0.000 2.118 16 E HA -0.236 4.114 4.350 0.001 0.000 0.195 16 E C 2.178 178.814 176.600 0.061 0.000 0.992 16 E CA 1.403 57.847 56.400 0.074 0.000 0.804 16 E CB -0.239 29.513 29.700 0.086 0.000 0.741 16 E HN 0.730 nan 8.360 nan 0.000 0.458 17 E N 0.416 120.657 120.200 0.070 0.000 2.106 17 E HA -0.103 4.247 4.350 0.001 0.000 0.192 17 E C 2.287 178.917 176.600 0.051 0.000 0.984 17 E CA 0.880 57.325 56.400 0.075 0.000 0.806 17 E CB -0.026 29.747 29.700 0.121 0.000 0.750 17 E HN 0.028 nan 8.360 nan 0.000 0.458 18 V N 1.313 121.250 119.914 0.037 0.000 2.295 18 V HA -0.235 3.885 4.120 0.001 0.000 0.246 18 V C 2.126 178.234 176.094 0.023 0.000 1.049 18 V CA 1.359 63.673 62.300 0.022 0.000 1.024 18 V CB -0.286 31.542 31.823 0.008 0.000 0.648 18 V HN 0.202 nan 8.190 nan 0.000 0.447 19 L N 0.192 121.432 121.223 0.028 0.000 2.465 19 L HA 0.087 4.428 4.340 0.001 0.000 0.224 19 L C 0.931 177.816 176.870 0.026 0.000 1.145 19 L CA 1.296 56.151 54.840 0.026 0.000 0.834 19 L CB -0.635 41.442 42.059 0.030 0.000 0.944 19 L HN 0.459 nan 8.230 nan 0.000 0.451 20 N N -1.529 117.191 118.700 0.032 0.000 2.824 20 N HA 0.173 4.914 4.740 0.001 0.000 0.224 20 N C -2.290 173.241 175.510 0.034 0.000 1.418 20 N CA -1.192 51.876 53.050 0.031 0.000 0.743 20 N CB 0.982 39.490 38.487 0.034 0.000 1.395 20 N HN -0.218 nan 8.380 nan 0.000 0.548 21 P HA -0.115 nan 4.420 nan 0.000 0.222 21 P C 1.146 178.464 177.300 0.031 0.000 1.142 21 P CA 1.114 64.234 63.100 0.032 0.000 0.788 21 P CB 0.208 31.923 31.700 0.025 0.000 0.767 22 S N -1.361 114.355 115.700 0.028 0.000 2.515 22 S HA -0.048 4.423 4.470 0.001 0.000 0.231 22 S C 1.716 176.332 174.600 0.028 0.000 0.987 22 S CA 0.658 58.873 58.200 0.025 0.000 0.936 22 S CB -1.381 61.832 63.200 0.022 0.000 0.766 22 S HN 0.135 nan 8.310 nan 0.000 0.528 23 L N 0.332 121.575 121.223 0.033 0.000 2.313 23 L HA 0.176 4.517 4.340 0.001 0.000 0.214 23 L C 1.360 178.252 176.870 0.036 0.000 1.119 23 L CA 0.377 55.237 54.840 0.033 0.000 0.809 23 L CB -0.356 41.727 42.059 0.040 0.000 0.933 23 L HN 0.225 nan 8.230 nan 0.000 0.449 24 K N 0.630 121.057 120.400 0.044 0.000 2.453 24 K HA 0.129 4.450 4.320 0.001 0.000 0.280 24 K C 0.973 177.593 176.600 0.034 0.000 1.045 24 K CA 0.992 57.309 56.287 0.049 0.000 1.059 24 K CB 0.141 32.673 32.500 0.053 0.000 0.901 24 K HN 0.250 nan 8.250 nan 0.000 0.475 25 G N 3.360 112.177 108.800 0.028 0.000 2.238 25 G HA2 -0.224 3.737 3.960 0.001 0.000 0.217 25 G HA3 -0.224 3.737 3.960 0.001 0.000 0.217 25 G C -0.323 174.590 174.900 0.021 0.000 0.996 25 G CA -0.199 44.914 45.100 0.022 0.000 0.632 25 G HN 0.553 nan 8.290 nan 0.000 0.503 26 K N 1.845 122.255 120.400 0.016 0.000 2.118 26 K HA 0.521 4.842 4.320 0.001 0.000 0.254 26 K C -2.568 174.028 176.600 -0.006 0.000 0.961 26 K CA -1.969 54.324 56.287 0.011 0.000 0.876 26 K CB 2.139 34.643 32.500 0.007 0.000 1.077 26 K HN 0.022 nan 8.250 nan 0.000 0.440 27 P HA 0.026 nan 4.420 nan 0.000 0.271 27 P C -0.726 176.516 177.300 -0.096 0.000 1.233 27 P CA -0.113 62.966 63.100 -0.035 0.000 0.764 27 P CB 0.609 32.307 31.700 -0.003 0.000 0.825 28 V N 5.132 124.986 119.914 -0.100 0.000 2.448 28 V HA 0.304 4.424 4.120 0.001 0.000 0.295 28 V C 0.278 176.289 176.094 -0.139 0.000 1.025 28 V CA -0.694 61.541 62.300 -0.109 0.000 0.859 28 V CB 2.236 34.043 31.823 -0.026 0.000 0.988 28 V HN 0.257 nan 8.190 nan 0.000 0.431 29 V N 5.378 125.160 119.914 -0.219 0.000 2.376 29 V HA 0.385 4.506 4.120 0.001 0.000 0.287 29 V C -0.158 175.909 176.094 -0.044 0.000 1.015 29 V CA -0.656 61.533 62.300 -0.184 0.000 0.834 29 V CB 1.811 33.395 31.823 -0.398 0.000 1.001 29 V HN 0.603 nan 8.190 nan 0.000 0.428 30 V N 4.482 124.408 119.914 0.019 0.000 2.406 30 V HA 0.339 4.460 4.120 0.001 0.000 0.272 30 V C 0.181 176.312 176.094 0.062 0.000 1.043 30 V CA -0.105 62.247 62.300 0.088 0.000 0.915 30 V CB 0.919 32.818 31.823 0.127 0.000 0.988 30 V HN 1.023 nan 8.190 nan 0.000 0.466 31 C N 4.375 123.696 119.300 0.035 0.000 2.562 31 C HA 0.727 5.188 4.460 0.001 0.000 0.332 31 C C 0.118 174.994 174.990 -0.191 0.000 1.201 31 C CA -0.896 58.016 59.018 -0.177 0.000 1.803 31 C CB 1.690 29.107 27.740 -0.539 0.000 2.328 31 C HN 0.553 nan 8.230 nan 0.000 0.500 32 V N 2.181 121.940 119.914 -0.258 0.000 2.284 32 V HA 0.302 4.422 4.120 0.001 0.000 0.274 32 V C -0.734 175.225 176.094 -0.224 0.000 1.023 32 V CA -0.050 62.179 62.300 -0.117 0.000 0.808 32 V CB -0.198 31.611 31.823 -0.023 0.000 1.035 32 V HN 0.682 nan 8.190 nan 0.000 0.445 33 F N 2.868 122.825 119.950 0.012 0.000 2.467 33 F HA 0.222 4.749 4.527 0.001 0.000 0.362 33 F C 1.658 177.430 175.800 -0.047 0.000 1.090 33 F CA 0.070 58.050 58.000 -0.034 0.000 1.202 33 F CB 1.568 40.554 39.000 -0.023 0.000 1.113 33 F HN 0.554 nan 8.300 nan 0.000 0.541 34 S N 1.257 116.979 115.700 0.037 0.000 2.575 34 S HA 0.240 4.711 4.470 0.001 0.000 0.215 34 S C 1.594 176.190 174.600 -0.006 0.000 0.966 34 S CA 0.148 58.344 58.200 -0.006 0.000 0.911 34 S CB -0.169 62.986 63.200 -0.075 0.000 0.780 34 S HN 1.197 nan 8.310 nan 0.000 0.514 35 G N 2.155 110.953 108.800 -0.004 0.000 2.168 35 G HA2 -0.324 3.637 3.960 0.001 0.000 0.257 35 G HA3 -0.324 3.637 3.960 0.001 0.000 0.257 35 G C 0.945 175.829 174.900 -0.026 0.000 0.997 35 G CA 0.564 45.662 45.100 -0.002 0.000 0.708 35 G HN 0.550 nan 8.290 nan 0.000 0.520 36 R N -1.091 119.326 120.500 -0.137 0.000 2.153 36 R HA 0.326 4.666 4.340 0.001 0.000 0.218 36 R C 1.138 177.495 176.300 0.095 0.000 1.072 36 R CA 1.660 57.723 56.100 -0.061 0.000 0.990 36 R CB -0.065 30.160 30.300 -0.125 0.000 0.889 36 R HN 0.931 nan 8.270 nan 0.000 0.452 37 F N -2.448 117.533 119.950 0.051 0.000 3.332 37 F HA 0.278 4.805 4.527 0.001 0.000 0.327 37 F C -1.299 174.530 175.800 0.048 0.000 1.128 37 F CA -1.739 56.284 58.000 0.039 0.000 0.854 37 F CB 0.562 39.578 39.000 0.028 0.000 1.500 37 F HN -0.390 nan 8.300 nan 0.000 0.485 38 E N 1.466 121.930 120.200 0.441 0.000 2.383 38 E HA 0.227 4.578 4.350 0.001 0.000 0.257 38 E C -0.476 176.313 176.600 0.314 0.000 1.079 38 E CA 1.208 57.765 56.400 0.262 0.000 0.934 38 E CB -0.493 29.315 29.700 0.181 0.000 0.978 38 E HN 0.626 nan 8.360 nan 0.000 0.462 39 D N 1.873 122.380 120.400 0.178 0.000 3.068 39 D HA -0.180 4.460 4.640 0.001 0.000 0.218 39 D C -0.681 175.634 176.300 0.026 0.000 1.145 39 D CA 1.226 55.360 54.000 0.223 0.000 0.896 39 D CB -1.823 39.083 40.800 0.176 0.000 1.105 39 D HN 0.477 nan 8.370 nan 0.000 0.423 40 S N -0.561 114.895 115.700 -0.406 0.000 2.576 40 S HA 0.627 5.097 4.470 0.001 0.000 0.276 40 S C 0.879 175.289 174.600 -0.317 0.000 1.339 40 S CA 0.582 58.295 58.200 -0.812 0.000 1.039 40 S CB 2.462 64.667 63.200 -1.657 0.000 0.902 40 S HN 0.987 nan 8.310 nan 0.000 0.516 41 G N 0.552 109.210 108.800 -0.236 0.000 2.325 41 G HA2 0.541 4.502 3.960 0.001 0.000 0.285 41 G HA3 0.541 4.502 3.960 0.001 0.000 0.285 41 G C -0.947 173.864 174.900 -0.149 0.000 1.303 41 G CA -0.294 44.694 45.100 -0.188 0.000 0.970 41 G HN 1.718 nan 8.290 nan 0.000 0.490 42 A N -1.493 121.235 122.820 -0.155 0.000 2.527 42 A HA 0.864 5.184 4.320 0.001 0.000 0.293 42 A C -0.508 177.009 177.584 -0.111 0.000 1.117 42 A CA -0.250 51.726 52.037 -0.101 0.000 0.723 42 A CB 1.759 20.726 19.000 -0.056 0.000 1.313 42 A HN 1.834 nan 8.150 nan 0.000 0.411 43 V N 1.918 121.797 119.914 -0.058 0.000 2.455 43 V HA 0.368 4.488 4.120 0.001 0.000 0.273 43 V C 1.444 177.525 176.094 -0.022 0.000 1.045 43 V CA 0.677 62.956 62.300 -0.035 0.000 0.976 43 V CB 0.508 32.326 31.823 -0.008 0.000 0.993 43 V HN 1.186 nan 8.190 nan 0.000 0.475 44 A N 4.414 127.237 122.820 0.005 0.000 1.872 44 A HA 0.151 4.471 4.320 0.001 0.000 0.214 44 A C 1.152 178.716 177.584 -0.033 0.000 1.187 44 A CA 1.758 53.816 52.037 0.034 0.000 0.614 44 A CB 0.089 19.197 19.000 0.179 0.000 0.826 44 A HN 0.769 nan 8.150 nan 0.000 0.442 45 T N -4.011 110.529 114.554 -0.024 0.000 2.686 45 T HA 0.551 4.901 4.350 0.001 0.000 0.308 45 T C -1.803 172.877 174.700 -0.033 0.000 1.667 45 T CA 0.167 62.232 62.100 -0.058 0.000 0.987 45 T CB 1.051 69.851 68.868 -0.113 0.000 1.652 45 T HN 1.353 nan 8.240 nan 0.000 0.496 46 A N 1.919 124.708 122.820 -0.053 0.000 2.606 46 A HA 0.773 5.094 4.320 0.001 0.000 0.293 46 A C -0.719 176.796 177.584 -0.115 0.000 1.082 46 A CA -0.785 51.208 52.037 -0.073 0.000 0.685 46 A CB 1.308 20.247 19.000 -0.100 0.000 1.284 46 A HN 1.042 nan 8.150 nan 0.000 0.408 47 N N -0.359 118.246 118.700 -0.158 0.000 2.347 47 N HA 0.214 4.955 4.740 0.001 0.000 0.253 47 N C 0.265 175.559 175.510 -0.359 0.000 1.274 47 N CA -0.012 52.797 53.050 -0.401 0.000 0.941 47 N CB -0.114 38.106 38.487 -0.445 0.000 1.200 47 N HN 0.548 nan 8.380 nan 0.000 0.514 48 Y N -0.835 119.173 120.300 -0.488 0.000 2.274 48 Y HA -0.090 4.460 4.550 0.001 0.000 0.290 48 Y C 1.914 177.696 175.900 -0.195 0.000 1.145 48 Y CA 1.302 59.237 58.100 -0.276 0.000 1.203 48 Y CB -0.264 38.046 38.460 -0.250 0.000 0.984 48 Y HN 0.575 nan 8.280 nan 0.000 0.533 49 E N -0.108 120.061 120.200 -0.052 0.000 2.085 49 E HA -0.216 4.134 4.350 0.001 0.000 0.194 49 E C 2.336 178.974 176.600 0.063 0.000 0.994 49 E CA 1.468 57.870 56.400 0.004 0.000 0.801 49 E CB -0.481 29.230 29.700 0.017 0.000 0.743 49 E HN 0.430 nan 8.360 nan 0.000 0.453 50 A N 0.060 122.884 122.820 0.005 0.000 1.935 50 A HA -0.020 4.300 4.320 0.001 0.000 0.214 50 A C 2.083 179.670 177.584 0.005 0.000 1.178 50 A CA 0.980 53.055 52.037 0.063 0.000 0.640 50 A CB -0.235 18.744 19.000 -0.035 0.000 0.825 50 A HN 0.060 nan 8.150 nan 0.000 0.447 51 R N 0.617 121.030 120.500 -0.145 0.000 2.120 51 R HA -0.152 4.188 4.340 0.001 0.000 0.234 51 R C 1.954 178.140 176.300 -0.191 0.000 1.123 51 R CA 1.679 57.651 56.100 -0.213 0.000 0.975 51 R CB -0.180 29.851 30.300 -0.449 0.000 0.866 51 R HN 0.702 nan 8.270 nan 0.000 0.446 52 K N -1.142 119.104 120.400 -0.256 0.000 2.439 52 K HA -0.088 4.232 4.320 0.001 0.000 0.197 52 K C 0.554 176.862 176.600 -0.488 0.000 1.041 52 K CA 0.975 57.033 56.287 -0.382 0.000 0.970 52 K CB 0.112 32.319 32.500 -0.488 0.000 0.773 52 K HN 0.124 nan 8.250 nan 0.000 0.479 53 F N 0.765 120.693 119.950 -0.036 0.000 2.664 53 F HA 0.322 4.850 4.527 0.001 0.000 0.303 53 F C 1.310 177.097 175.800 -0.022 0.000 1.092 53 F CA -0.007 57.980 58.000 -0.021 0.000 1.305 53 F CB 0.967 39.958 39.000 -0.015 0.000 1.054 53 F HN 0.305 nan 8.300 nan 0.000 0.565 54 G N 0.128 108.967 108.800 0.065 0.000 2.157 54 G HA2 -0.231 3.729 3.960 0.001 0.000 0.239 54 G HA3 -0.231 3.729 3.960 0.001 0.000 0.239 54 G C -0.111 174.807 174.900 0.030 0.000 0.982 54 G CA -0.022 45.100 45.100 0.035 0.000 0.650 54 G HN 0.099 nan 8.290 nan 0.000 0.527 55 V N 2.453 122.389 119.914 0.038 0.000 2.353 55 V HA 0.570 4.691 4.120 0.001 0.000 0.264 55 V C 0.587 176.660 176.094 -0.035 0.000 1.049 55 V CA 0.675 62.988 62.300 0.022 0.000 0.896 55 V CB 0.768 32.618 31.823 0.046 0.000 1.025 55 V HN 0.676 nan 8.190 nan 0.000 0.475 56 K N 3.764 124.142 120.400 -0.037 0.000 2.439 56 K HA 0.907 5.227 4.320 0.001 0.000 0.260 56 K C -0.393 176.178 176.600 -0.049 0.000 1.032 56 K CA -0.979 55.267 56.287 -0.068 0.000 0.882 56 K CB 1.844 34.295 32.500 -0.080 0.000 1.420 56 K HN 0.448 nan 8.250 nan 0.000 0.455 57 A N 0.080 122.863 122.820 -0.061 0.000 2.567 57 A HA 0.395 4.715 4.320 0.001 0.000 0.240 57 A C 1.232 178.795 177.584 -0.036 0.000 1.053 57 A CA 1.207 53.214 52.037 -0.050 0.000 0.755 57 A CB -1.305 17.656 19.000 -0.065 0.000 0.978 57 A HN 1.357 nan 8.150 nan 0.000 0.507 58 G N 1.310 110.093 108.800 -0.028 0.000 2.279 58 G HA2 -0.226 3.735 3.960 0.001 0.000 0.223 58 G HA3 -0.226 3.735 3.960 0.001 0.000 0.223 58 G C 0.455 175.345 174.900 -0.016 0.000 1.015 58 G CA 0.173 45.260 45.100 -0.022 0.000 0.621 58 G HN 1.938 nan 8.290 nan 0.000 0.506 59 I N 0.271 120.834 120.570 -0.011 0.000 2.720 59 I HA 0.629 4.800 4.170 0.001 0.000 0.287 59 I C -2.114 174.002 176.117 -0.001 0.000 1.090 59 I CA -2.198 59.101 61.300 -0.001 0.000 1.384 59 I CB 0.711 38.716 38.000 0.009 0.000 1.420 59 I HN -0.081 nan 8.210 nan 0.000 0.575 60 P HA 0.149 nan 4.420 nan 0.000 0.267 60 P C 0.644 177.947 177.300 0.005 0.000 1.200 60 P CA 0.074 63.178 63.100 0.005 0.000 0.772 60 P CB 0.666 32.385 31.700 0.033 0.000 0.855 61 I N 1.969 122.521 120.570 -0.028 0.000 2.286 61 I HA -0.229 3.941 4.170 0.001 0.000 0.248 61 I C 2.269 178.380 176.117 -0.009 0.000 1.115 61 I CA 1.268 62.548 61.300 -0.034 0.000 1.392 61 I CB -0.366 37.550 38.000 -0.141 0.000 1.065 61 I HN 0.188 nan 8.210 nan 0.000 0.418 62 V N 0.742 120.671 119.914 0.025 0.000 2.324 62 V HA -0.332 3.788 4.120 0.001 0.000 0.250 62 V C 2.475 178.587 176.094 0.031 0.000 1.060 62 V CA 2.195 64.522 62.300 0.046 0.000 1.042 62 V CB -0.385 31.505 31.823 0.111 0.000 0.650 62 V HN 0.402 nan 8.190 nan 0.000 0.450 63 E N -0.414 119.809 120.200 0.038 0.000 2.152 63 E HA -0.069 4.281 4.350 0.001 0.000 0.192 63 E C 2.142 178.775 176.600 0.055 0.000 0.983 63 E CA 1.173 57.597 56.400 0.039 0.000 0.818 63 E CB -0.391 29.330 29.700 0.035 0.000 0.758 63 E HN 0.600 nan 8.360 nan 0.000 0.467 64 A N 0.623 123.490 122.820 0.078 0.000 1.930 64 A HA -0.185 4.136 4.320 0.001 0.000 0.217 64 A C 1.922 179.614 177.584 0.180 0.000 1.175 64 A CA 1.467 53.594 52.037 0.149 0.000 0.627 64 A CB -0.268 18.877 19.000 0.242 0.000 0.815 64 A HN 0.094 nan 8.150 nan 0.000 0.443 65 K N -0.236 120.207 120.400 0.072 0.000 2.217 65 K HA -0.063 4.257 4.320 0.001 0.000 0.202 65 K C 1.904 178.524 176.600 0.033 0.000 1.051 65 K CA 1.216 57.510 56.287 0.012 0.000 0.952 65 K CB -0.080 32.319 32.500 -0.167 0.000 0.736 65 K HN 0.433 nan 8.250 nan 0.000 0.453 66 K N 0.602 121.018 120.400 0.028 0.000 2.097 66 K HA -0.061 4.260 4.320 0.001 0.000 0.205 66 K C 2.016 178.629 176.600 0.022 0.000 1.050 66 K CA 1.101 57.399 56.287 0.019 0.000 0.938 66 K CB -0.010 32.500 32.500 0.018 0.000 0.718 66 K HN 0.104 nan 8.250 nan 0.000 0.442 67 I N 0.575 121.168 120.570 0.039 0.000 2.235 67 I HA -0.148 4.023 4.170 0.001 0.000 0.241 67 I C 0.943 177.056 176.117 -0.006 0.000 1.085 67 I CA 0.948 62.263 61.300 0.026 0.000 1.378 67 I CB 0.146 38.181 38.000 0.059 0.000 1.076 67 I HN 0.011 nan 8.210 nan 0.000 0.415 68 L N 2.551 123.803 121.223 0.048 0.000 2.502 68 L HA 0.254 4.595 4.340 0.001 0.000 0.247 68 L C -1.618 175.334 176.870 0.136 0.000 1.180 68 L CA -1.147 53.711 54.840 0.029 0.000 0.956 68 L CB 0.760 42.832 42.059 0.021 0.000 1.282 68 L HN -0.035 nan 8.230 nan 0.000 0.470 69 P HA -0.136 nan 4.420 nan 0.000 0.222 69 P C 0.405 177.789 177.300 0.139 0.000 1.147 69 P CA 1.227 64.385 63.100 0.097 0.000 0.790 69 P CB 0.232 31.951 31.700 0.032 0.000 0.780 70 N N -0.637 118.120 118.700 0.096 0.000 2.251 70 N HA 0.275 5.015 4.740 0.001 0.000 0.217 70 N C 0.555 176.114 175.510 0.082 0.000 1.124 70 N CA -0.477 52.623 53.050 0.084 0.000 0.843 70 N CB 0.300 38.803 38.487 0.027 0.000 1.024 70 N HN 0.118 nan 8.380 nan 0.000 0.501 71 A N 0.393 123.278 122.820 0.107 0.000 2.280 71 A HA 0.428 4.748 4.320 0.001 0.000 0.268 71 A C 0.199 177.737 177.584 -0.078 0.000 1.111 71 A CA -0.275 51.727 52.037 -0.058 0.000 0.814 71 A CB 0.503 19.366 19.000 -0.230 0.000 1.093 71 A HN 0.029 nan 8.150 nan 0.000 0.498 72 V N 0.814 120.618 119.914 -0.182 0.000 2.364 72 V HA 0.232 4.352 4.120 0.001 0.000 0.272 72 V C -1.179 174.773 176.094 -0.237 0.000 1.036 72 V CA 0.077 62.325 62.300 -0.086 0.000 0.880 72 V CB -0.153 31.651 31.823 -0.032 0.000 0.991 72 V HN 0.624 nan 8.190 nan 0.000 0.460 73 Y N 5.736 126.097 120.300 0.103 0.000 2.353 73 Y HA 0.616 5.167 4.550 0.001 0.000 0.340 73 Y C 0.094 176.112 175.900 0.196 0.000 0.972 73 Y CA -0.446 57.748 58.100 0.156 0.000 1.157 73 Y CB 1.162 39.751 38.460 0.216 0.000 1.157 73 Y HN 0.432 nan 8.280 nan 0.000 0.495 74 L N 6.661 128.044 121.223 0.267 0.000 2.346 74 L HA 0.548 4.889 4.340 0.001 0.000 0.276 74 L C -2.425 174.637 176.870 0.320 0.000 1.006 74 L CA -2.379 52.612 54.840 0.253 0.000 0.817 74 L CB 2.360 44.514 42.059 0.159 0.000 1.272 74 L HN 0.375 nan 8.230 nan 0.000 0.421 75 P HA 0.050 nan 4.420 nan 0.000 0.275 75 P C -0.574 176.864 177.300 0.230 0.000 1.227 75 P CA -0.502 62.821 63.100 0.370 0.000 0.781 75 P CB 1.104 32.997 31.700 0.323 0.000 0.906 76 M N 4.014 123.739 119.600 0.208 0.000 2.252 76 M HA 0.007 4.488 4.480 0.001 0.000 0.348 76 M C 0.325 176.664 176.300 0.065 0.000 1.334 76 M CA 0.758 56.190 55.300 0.219 0.000 1.071 76 M CB 0.022 32.752 32.600 0.217 0.000 1.763 76 M HN 0.266 nan 8.290 nan 0.000 0.452 77 R N 3.813 124.223 120.500 -0.150 0.000 2.587 77 R HA 0.107 4.448 4.340 0.001 0.000 0.283 77 R C 0.479 176.129 176.300 -1.083 0.000 1.472 77 R CA -0.486 55.298 56.100 -0.527 0.000 1.578 77 R CB 0.631 30.632 30.300 -0.498 0.000 1.130 77 R HN 0.640 nan 8.270 nan 0.000 0.602 78 K N 1.822 121.910 120.400 -0.520 0.000 2.059 78 K HA -0.232 4.089 4.320 0.001 0.000 0.212 78 K C 1.011 177.407 176.600 -0.339 0.000 1.050 78 K CA 2.078 58.148 56.287 -0.362 0.000 0.927 78 K CB 0.296 32.752 32.500 -0.073 0.000 0.714 78 K HN 0.319 nan 8.250 nan 0.000 0.447 79 E N -0.177 119.871 120.200 -0.253 0.000 2.049 79 E HA -0.180 4.170 4.350 0.001 0.000 0.198 79 E C 2.038 178.523 176.600 -0.192 0.000 1.007 79 E CA 1.704 58.014 56.400 -0.149 0.000 0.809 79 E CB -0.747 28.898 29.700 -0.092 0.000 0.749 79 E HN 0.136 nan 8.360 nan 0.000 0.450 80 V N 0.525 120.227 119.914 -0.352 0.000 2.343 80 V HA -0.267 3.853 4.120 0.001 0.000 0.247 80 V C 1.966 177.941 176.094 -0.199 0.000 1.051 80 V CA 1.822 63.944 62.300 -0.297 0.000 1.036 80 V CB -0.780 30.819 31.823 -0.373 0.000 0.654 80 V HN 0.228 nan 8.190 nan 0.000 0.451 81 Y N 0.390 120.583 120.300 -0.179 0.000 2.242 81 Y HA -0.187 4.363 4.550 0.001 0.000 0.291 81 Y C 2.606 178.565 175.900 0.098 0.000 1.137 81 Y CA 1.213 59.191 58.100 -0.204 0.000 1.181 81 Y CB -1.105 37.043 38.460 -0.521 0.000 0.989 81 Y HN 0.273 nan 8.280 nan 0.000 0.527 82 Q N 0.646 120.556 119.800 0.183 0.000 2.050 82 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 82 Q C 2.077 178.177 176.000 0.167 0.000 0.980 82 Q CA 1.890 57.815 55.803 0.203 0.000 0.840 82 Q CB -0.285 28.522 28.738 0.115 0.000 0.898 82 Q HN 0.551 nan 8.270 nan 0.000 0.424 83 Q N -1.021 118.838 119.800 0.098 0.000 2.124 83 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 83 Q C 2.059 178.124 176.000 0.108 0.000 0.977 83 Q CA 1.596 57.446 55.803 0.078 0.000 0.850 83 Q CB 0.073 28.832 28.738 0.034 0.000 0.901 83 Q HN 0.280 nan 8.270 nan 0.000 0.429 84 V N 0.131 120.135 119.914 0.151 0.000 2.427 84 V HA -0.238 3.883 4.120 0.001 0.000 0.248 84 V C 2.295 178.524 176.094 0.225 0.000 1.051 84 V CA 1.822 64.225 62.300 0.172 0.000 1.048 84 V CB -0.526 31.418 31.823 0.202 0.000 0.666 84 V HN 0.343 nan 8.190 nan 0.000 0.456 85 S N -0.211 115.715 115.700 0.376 0.000 2.356 85 S HA -0.205 4.265 4.470 0.001 0.000 0.223 85 S C 2.265 176.979 174.600 0.190 0.000 1.032 85 S CA 2.067 60.466 58.200 0.332 0.000 1.005 85 S CB -0.309 63.144 63.200 0.422 0.000 0.867 85 S HN 0.596 nan 8.310 nan 0.000 0.449 86 S N 1.455 117.249 115.700 0.155 0.000 2.370 86 S HA -0.058 4.412 4.470 0.001 0.000 0.226 86 S C 1.988 176.632 174.600 0.073 0.000 1.033 86 S CA 1.129 59.390 58.200 0.102 0.000 1.011 86 S CB -0.372 62.876 63.200 0.080 0.000 0.852 86 S HN 0.527 nan 8.310 nan 0.000 0.457 87 R N 0.441 120.977 120.500 0.060 0.000 2.120 87 R HA 0.005 4.346 4.340 0.001 0.000 0.234 87 R C 2.135 178.444 176.300 0.015 0.000 1.123 87 R CA 1.201 57.321 56.100 0.032 0.000 0.975 87 R CB -0.482 29.831 30.300 0.022 0.000 0.866 87 R HN 0.444 nan 8.270 nan 0.000 0.446 88 I N 0.239 120.806 120.570 -0.005 0.000 2.406 88 I HA -0.215 3.956 4.170 0.001 0.000 0.249 88 I C 2.174 178.320 176.117 0.049 0.000 1.122 88 I CA 0.758 62.024 61.300 -0.057 0.000 1.431 88 I CB -0.171 37.643 38.000 -0.309 0.000 1.087 88 I HN 0.082 nan 8.210 nan 0.000 0.424 89 M N 0.502 120.164 119.600 0.103 0.000 2.213 89 M HA -0.161 4.319 4.480 0.001 0.000 0.263 89 M C 1.880 178.228 176.300 0.080 0.000 1.062 89 M CA 1.549 56.913 55.300 0.108 0.000 1.105 89 M CB -1.539 31.121 32.600 0.101 0.000 1.385 89 M HN 0.264 nan 8.290 nan 0.000 0.417 90 N N 0.628 119.365 118.700 0.063 0.000 2.188 90 N HA -0.023 4.718 4.740 0.001 0.000 0.184 90 N C 1.925 177.468 175.510 0.056 0.000 1.018 90 N CA 1.011 54.092 53.050 0.050 0.000 0.858 90 N CB -0.376 38.132 38.487 0.035 0.000 0.989 90 N HN 0.382 nan 8.380 nan 0.000 0.426 91 L N 0.699 121.960 121.223 0.063 0.000 2.046 91 L HA -0.116 4.224 4.340 0.001 0.000 0.208 91 L C 2.214 179.195 176.870 0.184 0.000 1.077 91 L CA 0.874 55.770 54.840 0.094 0.000 0.747 91 L CB -0.601 41.511 42.059 0.089 0.000 0.896 91 L HN 0.124 nan 8.230 nan 0.000 0.432 92 L N -0.469 120.858 121.223 0.173 0.000 2.079 92 L HA -0.212 4.129 4.340 0.001 0.000 0.210 92 L C 2.723 179.725 176.870 0.221 0.000 1.081 92 L CA 1.168 56.142 54.840 0.222 0.000 0.752 92 L CB -0.536 41.593 42.059 0.117 0.000 0.896 92 L HN 0.237 nan 8.230 nan 0.000 0.433 93 R N 0.219 120.795 120.500 0.126 0.000 2.293 93 R HA -0.144 4.196 4.340 0.001 0.000 0.219 93 R C 1.485 177.811 176.300 0.043 0.000 1.091 93 R CA 0.800 56.950 56.100 0.082 0.000 1.004 93 R CB -0.127 30.205 30.300 0.053 0.000 0.865 93 R HN 0.520 nan 8.270 nan 0.000 0.469 94 E N -1.072 119.132 120.200 0.008 0.000 2.489 94 E HA -0.083 4.267 4.350 0.001 0.000 0.193 94 E C 0.311 176.710 176.600 -0.335 0.000 1.057 94 E CA 0.471 56.769 56.400 -0.171 0.000 0.866 94 E CB 0.332 29.876 29.700 -0.259 0.000 0.916 94 E HN 0.408 nan 8.360 nan 0.000 0.500 95 Y N -0.711 119.598 120.300 0.015 0.000 2.430 95 Y HA 0.276 4.827 4.550 0.001 0.000 0.248 95 Y C 0.578 176.493 175.900 0.025 0.000 1.108 95 Y CA -0.187 57.924 58.100 0.018 0.000 1.264 95 Y CB 1.471 39.940 38.460 0.016 0.000 1.172 95 Y HN -0.180 nan 8.280 nan 0.000 0.520 96 S N -1.006 114.780 115.700 0.143 0.000 2.580 96 S HA 0.256 4.726 4.470 0.001 0.000 0.281 96 S C -0.383 174.261 174.600 0.075 0.000 1.129 96 S CA -0.586 57.676 58.200 0.102 0.000 0.862 96 S CB 0.829 64.101 63.200 0.119 0.000 1.090 96 S HN 0.108 nan 8.310 nan 0.000 0.451 97 E N 1.916 122.149 120.200 0.056 0.000 2.170 97 E HA 0.183 4.534 4.350 0.001 0.000 0.191 97 E C -0.107 176.525 176.600 0.053 0.000 0.981 97 E CA 0.765 57.192 56.400 0.045 0.000 0.830 97 E CB 0.064 29.783 29.700 0.032 0.000 0.775 97 E HN 0.455 nan 8.360 nan 0.000 0.470 98 K N 1.235 121.670 120.400 0.059 0.000 2.262 98 K HA 0.325 4.646 4.320 0.001 0.000 0.288 98 K C -0.601 176.050 176.600 0.085 0.000 1.090 98 K CA -0.042 56.283 56.287 0.064 0.000 0.918 98 K CB 0.452 32.988 32.500 0.059 0.000 1.139 98 K HN 0.087 nan 8.250 nan 0.000 0.462 99 I N 1.342 121.964 120.570 0.086 0.000 2.619 99 I HA 0.199 4.370 4.170 0.001 0.000 0.292 99 I C -1.421 174.763 176.117 0.111 0.000 1.100 99 I CA -0.616 60.749 61.300 0.108 0.000 1.043 99 I CB 2.025 40.083 38.000 0.096 0.000 1.239 99 I HN 0.527 nan 8.210 nan 0.000 0.420 100 E N 7.905 128.199 120.200 0.158 0.000 2.145 100 E HA 0.400 4.750 4.350 0.001 0.000 0.262 100 E C -1.235 175.475 176.600 0.183 0.000 0.883 100 E CA -0.643 55.856 56.400 0.164 0.000 0.748 100 E CB 1.267 31.075 29.700 0.180 0.000 1.140 100 E HN 0.576 nan 8.360 nan 0.000 0.417 101 I N 4.911 125.551 120.570 0.116 0.000 2.329 101 I HA 0.093 4.263 4.170 0.001 0.000 0.295 101 I C 1.132 177.306 176.117 0.096 0.000 1.109 101 I CA -0.027 61.321 61.300 0.080 0.000 1.297 101 I CB 0.984 39.019 38.000 0.059 0.000 1.433 101 I HN 0.687 nan 8.210 nan 0.000 0.509 102 A N 4.882 127.777 122.820 0.126 0.000 1.970 102 A HA 0.031 4.351 4.320 0.001 0.000 0.216 102 A C 1.067 178.698 177.584 0.077 0.000 1.170 102 A CA 1.327 53.458 52.037 0.156 0.000 0.645 102 A CB -0.013 19.173 19.000 0.311 0.000 0.816 102 A HN 0.704 nan 8.150 nan 0.000 0.447 103 S N -3.024 112.686 115.700 0.016 0.000 2.703 103 S HA 0.394 4.864 4.470 0.001 0.000 0.273 103 S C 0.497 175.080 174.600 -0.029 0.000 1.178 103 S CA 0.087 58.292 58.200 0.008 0.000 0.838 103 S CB -0.025 63.174 63.200 -0.001 0.000 1.178 103 S HN 0.376 nan 8.310 nan 0.000 0.494 104 I N 1.165 121.756 120.570 0.035 0.000 2.657 104 I HA -0.095 4.076 4.170 0.001 0.000 0.261 104 I C 0.652 176.710 176.117 -0.098 0.000 1.212 104 I CA 2.148 63.511 61.300 0.104 0.000 1.453 104 I CB -0.175 38.017 38.000 0.320 0.000 1.092 104 I HN 0.792 nan 8.210 nan 0.000 0.452 105 D N -1.015 119.159 120.400 -0.376 0.000 2.602 105 D HA 0.140 4.781 4.640 0.001 0.000 0.265 105 D C -0.119 175.391 176.300 -1.316 0.000 1.454 105 D CA -0.224 53.137 54.000 -1.066 0.000 0.795 105 D CB -0.038 40.335 40.800 -0.710 0.000 1.140 105 D HN 0.294 nan 8.370 nan 0.000 0.486 106 E N -0.042 119.691 120.200 -0.778 0.000 2.317 106 E HA 0.773 5.123 4.350 0.001 0.000 0.270 106 E C -1.383 174.940 176.600 -0.462 0.000 0.885 106 E CA -1.212 54.792 56.400 -0.659 0.000 0.760 106 E CB 2.536 32.115 29.700 -0.203 0.000 1.227 106 E HN 0.234 nan 8.360 nan 0.000 0.434 107 A N 2.104 124.600 122.820 -0.539 0.000 2.555 107 A HA 0.545 4.865 4.320 0.001 0.000 0.297 107 A C -2.095 175.363 177.584 -0.210 0.000 1.060 107 A CA -0.633 51.269 52.037 -0.225 0.000 0.710 107 A CB 0.685 19.594 19.000 -0.152 0.000 1.282 107 A HN 0.533 nan 8.150 nan 0.000 0.399 108 Y N 1.083 121.466 120.300 0.139 0.000 2.377 108 Y HA 0.682 5.232 4.550 0.001 0.000 0.339 108 Y C 0.036 176.004 175.900 0.113 0.000 1.011 108 Y CA -0.578 57.639 58.100 0.196 0.000 1.093 108 Y CB 1.937 40.518 38.460 0.201 0.000 1.201 108 Y HN 0.561 nan 8.280 nan 0.000 0.455 109 L N 3.337 124.712 121.223 0.252 0.000 2.356 109 L HA 0.339 4.679 4.340 0.001 0.000 0.277 109 L C -0.907 176.066 176.870 0.172 0.000 0.996 109 L CA -0.886 54.058 54.840 0.173 0.000 0.822 109 L CB 1.755 43.885 42.059 0.118 0.000 1.256 109 L HN 0.587 nan 8.230 nan 0.000 0.413 110 D N 4.616 125.100 120.400 0.140 0.000 2.365 110 D HA 0.235 4.876 4.640 0.001 0.000 0.237 110 D C 0.463 176.825 176.300 0.103 0.000 1.190 110 D CA -0.233 53.837 54.000 0.117 0.000 0.867 110 D CB 0.994 41.846 40.800 0.087 0.000 1.050 110 D HN 0.511 nan 8.370 nan 0.000 0.491 111 I N 0.660 121.293 120.570 0.106 0.000 3.877 111 I HA 0.186 4.357 4.170 0.001 0.000 0.332 111 I C 0.981 177.142 176.117 0.072 0.000 1.525 111 I CA -0.565 60.791 61.300 0.094 0.000 1.146 111 I CB 0.326 38.389 38.000 0.105 0.000 1.137 111 I HN -0.021 nan 8.210 nan 0.000 0.424 112 S N 1.724 117.461 115.700 0.061 0.000 2.419 112 S HA -0.145 4.326 4.470 0.001 0.000 0.235 112 S C 1.334 175.948 174.600 0.024 0.000 1.019 112 S CA 1.788 60.009 58.200 0.035 0.000 0.982 112 S CB -0.258 62.960 63.200 0.029 0.000 0.789 112 S HN 0.644 nan 8.310 nan 0.000 0.490 113 D N 1.395 121.815 120.400 0.033 0.000 2.297 113 D HA -0.009 4.632 4.640 0.001 0.000 0.233 113 D C 1.602 177.921 176.300 0.032 0.000 1.056 113 D CA 0.544 54.560 54.000 0.027 0.000 0.938 113 D CB -0.292 40.525 40.800 0.029 0.000 1.048 113 D HN 0.157 nan 8.370 nan 0.000 0.442 114 K N 0.863 121.291 120.400 0.045 0.000 2.385 114 K HA -0.092 4.228 4.320 0.001 0.000 0.202 114 K C 0.882 177.513 176.600 0.053 0.000 1.044 114 K CA 0.521 56.840 56.287 0.054 0.000 0.933 114 K CB -0.557 31.991 32.500 0.081 0.000 0.744 114 K HN 0.150 nan 8.250 nan 0.000 0.479 115 V N -0.035 119.907 119.914 0.045 0.000 3.130 115 V HA 0.320 4.440 4.120 0.001 0.000 0.310 115 V C 0.516 176.617 176.094 0.011 0.000 1.158 115 V CA -0.913 61.410 62.300 0.038 0.000 1.029 115 V CB 2.573 34.430 31.823 0.058 0.000 1.057 115 V HN 0.013 nan 8.190 nan 0.000 0.436 116 R N 1.320 121.818 120.500 -0.004 0.000 2.549 116 R HA 0.314 4.655 4.340 0.001 0.000 0.344 116 R C -0.716 175.541 176.300 -0.071 0.000 0.979 116 R CA -0.080 56.001 56.100 -0.032 0.000 1.140 116 R CB 0.638 30.927 30.300 -0.019 0.000 1.377 116 R HN 0.944 nan 8.270 nan 0.000 0.541 117 D N -2.229 118.123 120.400 -0.080 0.000 2.807 117 D HA -0.076 4.564 4.640 0.001 0.000 0.279 117 D C -0.107 176.152 176.300 -0.067 0.000 1.247 117 D CA -0.630 53.281 54.000 -0.148 0.000 0.749 117 D CB 0.094 40.850 40.800 -0.073 0.000 1.264 117 D HN -0.247 nan 8.370 nan 0.000 0.421 118 Y N 0.359 120.684 120.300 0.042 0.000 2.574 118 Y HA 0.006 4.557 4.550 0.000 0.000 0.294 118 Y C 2.600 178.548 175.900 0.080 0.000 1.142 118 Y CA 1.097 59.233 58.100 0.059 0.000 1.314 118 Y CB -0.410 38.074 38.460 0.040 0.000 0.991 118 Y HN 0.405 nan 8.280 nan 0.000 0.555 119 R N 0.810 121.423 120.500 0.189 0.000 2.052 119 R HA -0.127 4.214 4.340 0.001 0.000 0.226 119 R C 1.801 178.203 176.300 0.169 0.000 1.145 119 R CA 1.640 57.830 56.100 0.150 0.000 0.952 119 R CB -0.183 30.168 30.300 0.085 0.000 0.847 119 R HN 0.320 nan 8.270 nan 0.000 0.431 120 E N 0.376 120.648 120.200 0.120 0.000 2.118 120 E HA -0.202 4.149 4.350 0.001 0.000 0.195 120 E C 1.960 178.636 176.600 0.127 0.000 0.992 120 E CA 1.193 57.656 56.400 0.105 0.000 0.804 120 E CB -0.128 29.614 29.700 0.070 0.000 0.741 120 E HN 0.492 nan 8.360 nan 0.000 0.458 121 A N 1.104 124.022 122.820 0.163 0.000 1.858 121 A HA -0.241 4.080 4.320 0.001 0.000 0.216 121 A C 2.071 179.756 177.584 0.169 0.000 1.190 121 A CA 1.579 53.724 52.037 0.179 0.000 0.617 121 A CB -0.992 18.176 19.000 0.281 0.000 0.827 121 A HN 0.403 nan 8.150 nan 0.000 0.443 122 Y N 1.335 121.687 120.300 0.087 0.000 2.193 122 Y HA -0.272 4.279 4.550 0.001 0.000 0.285 122 Y C 2.145 178.060 175.900 0.026 0.000 1.166 122 Y CA 2.245 60.373 58.100 0.046 0.000 1.181 122 Y CB -0.515 37.971 38.460 0.044 0.000 0.976 122 Y HN 0.494 nan 8.280 nan 0.000 0.520 123 N N -0.512 118.258 118.700 0.116 0.000 2.216 123 N HA -0.157 4.584 4.740 0.001 0.000 0.183 123 N C 1.611 177.100 175.510 -0.035 0.000 1.017 123 N CA 0.882 53.949 53.050 0.028 0.000 0.861 123 N CB -0.260 38.281 38.487 0.090 0.000 0.986 123 N HN 0.265 nan 8.380 nan 0.000 0.428 124 L N 1.140 122.363 121.223 -0.001 0.000 2.275 124 L HA 0.048 4.388 4.340 0.001 0.000 0.215 124 L C 1.978 178.766 176.870 -0.137 0.000 1.119 124 L CA 1.267 56.094 54.840 -0.022 0.000 0.790 124 L CB -0.779 41.300 42.059 0.034 0.000 0.919 124 L HN 0.073 nan 8.230 nan 0.000 0.443 125 G N -0.708 107.998 108.800 -0.157 0.000 2.403 125 G HA2 -0.159 3.801 3.960 0.001 0.000 0.216 125 G HA3 -0.159 3.801 3.960 0.001 0.000 0.216 125 G C 1.541 176.285 174.900 -0.259 0.000 1.154 125 G CA 0.788 45.756 45.100 -0.221 0.000 0.784 125 G HN 0.416 nan 8.290 nan 0.000 0.538 126 L N 0.082 121.140 121.223 -0.276 0.000 2.109 126 L HA 0.029 4.370 4.340 0.001 0.000 0.207 126 L C 2.702 179.484 176.870 -0.148 0.000 1.086 126 L CA 1.237 55.943 54.840 -0.224 0.000 0.760 126 L CB -0.326 41.602 42.059 -0.219 0.000 0.910 126 L HN 0.346 nan 8.230 nan 0.000 0.437 127 E N 1.016 121.144 120.200 -0.121 0.000 2.085 127 E HA -0.243 4.108 4.350 0.001 0.000 0.194 127 E C 2.256 178.780 176.600 -0.126 0.000 0.994 127 E CA 1.398 57.764 56.400 -0.056 0.000 0.801 127 E CB -0.003 29.716 29.700 0.032 0.000 0.743 127 E HN 0.463 nan 8.360 nan 0.000 0.453 128 I N 0.495 120.871 120.570 -0.324 0.000 2.202 128 I HA -0.248 3.922 4.170 0.001 0.000 0.242 128 I C 2.510 178.491 176.117 -0.228 0.000 1.091 128 I CA 1.117 62.146 61.300 -0.452 0.000 1.368 128 I CB -0.229 37.417 38.000 -0.590 0.000 1.058 128 I HN 0.060 nan 8.210 nan 0.000 0.410 129 K N 0.761 121.046 120.400 -0.192 0.000 1.991 129 K HA -0.238 4.083 4.320 0.001 0.000 0.212 129 K C 2.036 178.574 176.600 -0.103 0.000 1.049 129 K CA 1.853 58.056 56.287 -0.140 0.000 0.932 129 K CB -0.473 31.945 32.500 -0.136 0.000 0.717 129 K HN 0.305 nan 8.250 nan 0.000 0.441 130 N N 1.663 120.310 118.700 -0.089 0.000 2.091 130 N HA -0.264 4.477 4.740 0.001 0.000 0.193 130 N C 1.758 177.247 175.510 -0.035 0.000 1.021 130 N CA 1.844 54.862 53.050 -0.054 0.000 0.862 130 N CB -0.005 38.459 38.487 -0.039 0.000 1.018 130 N HN 0.050 nan 8.380 nan 0.000 0.429 131 K N 0.810 121.195 120.400 -0.024 0.000 2.097 131 K HA 0.054 4.374 4.320 0.001 0.000 0.205 131 K C 2.190 178.782 176.600 -0.014 0.000 1.050 131 K CA 0.889 57.184 56.287 0.014 0.000 0.938 131 K CB -0.225 32.334 32.500 0.098 0.000 0.718 131 K HN 0.276 nan 8.250 nan 0.000 0.442 132 I N 0.334 120.871 120.570 -0.054 0.000 2.202 132 I HA -0.209 3.961 4.170 0.001 0.000 0.242 132 I C 2.112 178.176 176.117 -0.087 0.000 1.091 132 I CA 0.608 61.854 61.300 -0.090 0.000 1.368 132 I CB -0.300 37.609 38.000 -0.151 0.000 1.058 132 I HN 0.172 nan 8.210 nan 0.000 0.410 133 L N 1.147 122.324 121.223 -0.077 0.000 2.012 133 L HA -0.254 4.086 4.340 0.001 0.000 0.210 133 L C 2.451 179.296 176.870 -0.041 0.000 1.073 133 L CA 2.009 56.812 54.840 -0.062 0.000 0.748 133 L CB -0.668 41.361 42.059 -0.051 0.000 0.891 133 L HN 0.248 nan 8.230 nan 0.000 0.431 134 E N -0.704 119.478 120.200 -0.031 0.000 2.038 134 E HA -0.248 4.102 4.350 0.001 0.000 0.195 134 E C 2.058 178.648 176.600 -0.017 0.000 1.000 134 E CA 1.590 57.980 56.400 -0.018 0.000 0.803 134 E CB -0.027 29.668 29.700 -0.008 0.000 0.750 134 E HN 0.475 nan 8.360 nan 0.000 0.448 135 K N -0.664 119.724 120.400 -0.020 0.000 2.243 135 K HA -0.018 4.303 4.320 0.001 0.000 0.201 135 K C 1.208 177.793 176.600 -0.026 0.000 1.051 135 K CA 0.706 56.982 56.287 -0.018 0.000 0.970 135 K CB 0.389 32.882 32.500 -0.010 0.000 0.755 135 K HN 0.079 nan 8.250 nan 0.000 0.465 136 E N 0.028 120.202 120.200 -0.043 0.000 2.641 136 E HA 0.087 4.438 4.350 0.001 0.000 0.224 136 E C -0.579 175.993 176.600 -0.046 0.000 0.951 136 E CA 0.020 56.392 56.400 -0.047 0.000 1.102 136 E CB 0.927 30.583 29.700 -0.073 0.000 1.091 136 E HN 0.086 nan 8.360 nan 0.000 0.507 137 K N 0.844 121.217 120.400 -0.046 0.000 3.096 137 K HA -0.172 4.149 4.320 0.001 0.000 0.266 137 K C -0.309 176.259 176.600 -0.054 0.000 1.043 137 K CA 0.542 56.806 56.287 -0.038 0.000 0.758 137 K CB -1.548 30.941 32.500 -0.019 0.000 1.260 137 K HN 0.187 nan 8.250 nan 0.000 0.481 138 I N 1.318 121.834 120.570 -0.091 0.000 2.418 138 I HA 0.102 4.272 4.170 0.001 0.000 0.287 138 I C 0.871 176.905 176.117 -0.137 0.000 1.008 138 I CA -0.762 60.463 61.300 -0.126 0.000 1.104 138 I CB 1.861 39.750 38.000 -0.186 0.000 1.264 138 I HN 0.104 nan 8.210 nan 0.000 0.438 139 T N 4.248 118.733 114.554 -0.114 0.000 2.897 139 T HA 0.634 4.985 4.350 0.001 0.000 0.294 139 T C -0.182 174.464 174.700 -0.091 0.000 1.004 139 T CA -0.532 61.514 62.100 -0.090 0.000 1.106 139 T CB 1.556 70.394 68.868 -0.049 0.000 0.949 139 T HN 0.455 nan 8.240 nan 0.000 0.520 140 V N -0.214 119.659 119.914 -0.068 0.000 3.160 140 V HA 0.874 4.995 4.120 0.001 0.000 0.310 140 V C -0.490 175.572 176.094 -0.053 0.000 1.181 140 V CA -0.910 61.374 62.300 -0.026 0.000 1.047 140 V CB 1.875 33.708 31.823 0.017 0.000 1.068 140 V HN 1.019 nan 8.190 nan 0.000 0.441 141 T N 1.702 116.218 114.554 -0.065 0.000 2.823 141 T HA 0.717 5.067 4.350 0.001 0.000 0.279 141 T C -0.626 174.013 174.700 -0.103 0.000 0.998 141 T CA -0.341 61.721 62.100 -0.064 0.000 0.994 141 T CB 1.533 70.388 68.868 -0.023 0.000 0.960 141 T HN 0.761 nan 8.240 nan 0.000 0.448 142 V N 2.132 122.001 119.914 -0.074 0.000 2.513 142 V HA 0.840 4.960 4.120 0.001 0.000 0.299 142 V C 0.479 176.588 176.094 0.024 0.000 1.035 142 V CA -0.608 61.651 62.300 -0.068 0.000 0.889 142 V CB 1.958 33.721 31.823 -0.101 0.000 0.988 142 V HN 1.043 nan 8.190 nan 0.000 0.440 143 G N 4.331 113.192 108.800 0.101 0.000 2.590 143 G HA2 0.772 4.733 3.960 0.001 0.000 0.310 143 G HA3 0.772 4.733 3.960 0.001 0.000 0.310 143 G C -1.284 173.709 174.900 0.155 0.000 1.347 143 G CA -0.429 44.763 45.100 0.154 0.000 0.963 143 G HN 0.569 nan 8.290 nan 0.000 0.494 144 I N 1.313 121.946 120.570 0.104 0.000 2.545 144 I HA 0.716 4.887 4.170 0.001 0.000 0.292 144 I C 0.117 176.251 176.117 0.028 0.000 1.040 144 I CA -0.556 60.805 61.300 0.103 0.000 1.068 144 I CB 2.352 40.411 38.000 0.099 0.000 1.251 144 I HN 0.577 nan 8.210 nan 0.000 0.424 145 S N 3.169 118.942 115.700 0.121 0.000 2.694 145 S HA 0.242 4.712 4.470 0.001 0.000 0.273 145 S C 0.267 175.029 174.600 0.270 0.000 1.180 145 S CA -0.625 57.635 58.200 0.099 0.000 0.864 145 S CB 1.463 64.751 63.200 0.147 0.000 1.198 145 S HN 0.694 nan 8.310 nan 0.000 0.499 146 K N 0.339 120.888 120.400 0.249 0.000 2.217 146 K HA -0.033 4.288 4.320 0.001 0.000 0.202 146 K C 0.169 176.903 176.600 0.223 0.000 1.051 146 K CA 1.644 58.072 56.287 0.236 0.000 0.952 146 K CB -0.304 32.292 32.500 0.159 0.000 0.736 146 K HN 0.596 nan 8.250 nan 0.000 0.453 147 N N -2.315 116.551 118.700 0.277 0.000 2.853 147 N HA 0.101 4.842 4.740 0.001 0.000 0.258 147 N C -0.277 175.397 175.510 0.273 0.000 1.444 147 N CA -0.845 52.377 53.050 0.286 0.000 0.837 147 N CB 0.856 39.590 38.487 0.411 0.000 1.489 147 N HN -0.333 nan 8.380 nan 0.000 0.529 148 K N -0.423 120.108 120.400 0.219 0.000 2.044 148 K HA -0.137 4.184 4.320 0.001 0.000 0.210 148 K C 1.418 178.050 176.600 0.054 0.000 1.049 148 K CA 1.995 58.321 56.287 0.065 0.000 0.927 148 K CB -0.534 31.760 32.500 -0.343 0.000 0.713 148 K HN 0.350 nan 8.250 nan 0.000 0.443 149 V N 0.851 120.731 119.914 -0.056 0.000 2.233 149 V HA -0.258 3.862 4.120 0.001 0.000 0.247 149 V C 2.069 177.980 176.094 -0.305 0.000 1.050 149 V CA 1.934 64.048 62.300 -0.310 0.000 1.010 149 V CB -0.561 30.862 31.823 -0.667 0.000 0.637 149 V HN 0.202 nan 8.190 nan 0.000 0.444 150 F N 0.285 120.207 119.950 -0.047 0.000 2.293 150 F HA -0.042 4.485 4.527 -0.000 0.000 0.300 150 F C 2.348 178.144 175.800 -0.007 0.000 1.086 150 F CA 1.041 59.023 58.000 -0.030 0.000 1.375 150 F CB -0.537 38.457 39.000 -0.010 0.000 1.045 150 F HN 0.090 nan 8.300 nan 0.000 0.516 151 A N -0.022 122.907 122.820 0.181 0.000 1.930 151 A HA -0.202 4.118 4.320 0.001 0.000 0.217 151 A C 2.196 179.805 177.584 0.042 0.000 1.175 151 A CA 1.706 53.843 52.037 0.168 0.000 0.627 151 A CB -0.583 18.578 19.000 0.268 0.000 0.815 151 A HN 0.343 nan 8.150 nan 0.000 0.443 152 K N -0.232 120.036 120.400 -0.220 0.000 2.057 152 K HA -0.019 4.301 4.320 0.001 0.000 0.206 152 K C 1.795 178.281 176.600 -0.190 0.000 1.050 152 K CA 1.360 57.287 56.287 -0.599 0.000 0.935 152 K CB -0.304 31.737 32.500 -0.765 0.000 0.715 152 K HN 0.448 nan 8.250 nan 0.000 0.439 153 I N 1.216 121.705 120.570 -0.136 0.000 2.208 153 I HA -0.286 3.885 4.170 0.001 0.000 0.245 153 I C 2.449 178.580 176.117 0.024 0.000 1.097 153 I CA 1.221 62.482 61.300 -0.066 0.000 1.363 153 I CB -0.359 37.586 38.000 -0.092 0.000 1.051 153 I HN 0.311 nan 8.210 nan 0.000 0.413 154 A N 0.654 123.514 122.820 0.067 0.000 1.902 154 A HA -0.194 4.126 4.320 0.001 0.000 0.217 154 A C 2.534 180.171 177.584 0.090 0.000 1.181 154 A CA 1.913 54.000 52.037 0.083 0.000 0.623 154 A CB -0.786 18.268 19.000 0.090 0.000 0.818 154 A HN 0.449 nan 8.150 nan 0.000 0.443 155 A N -0.015 122.886 122.820 0.134 0.000 1.902 155 A HA -0.169 4.151 4.320 0.001 0.000 0.217 155 A C 1.752 179.404 177.584 0.114 0.000 1.181 155 A CA 1.827 53.963 52.037 0.164 0.000 0.623 155 A CB -0.598 18.620 19.000 0.364 0.000 0.818 155 A HN 0.447 nan 8.150 nan 0.000 0.443 156 D N -0.299 120.158 120.400 0.093 0.000 2.149 156 D HA -0.153 4.488 4.640 0.001 0.000 0.198 156 D C 1.895 178.229 176.300 0.056 0.000 0.990 156 D CA 1.394 55.434 54.000 0.067 0.000 0.839 156 D CB -0.331 40.486 40.800 0.030 0.000 0.948 156 D HN 0.513 nan 8.370 nan 0.000 0.460 157 M N -0.247 119.383 119.600 0.050 0.000 2.419 157 M HA 0.013 4.493 4.480 0.001 0.000 0.264 157 M C 1.891 178.215 176.300 0.040 0.000 1.082 157 M CA 0.845 56.170 55.300 0.041 0.000 1.119 157 M CB 0.246 32.869 32.600 0.038 0.000 1.398 157 M HN -0.040 nan 8.290 nan 0.000 0.453 158 A N 0.639 123.486 122.820 0.045 0.000 2.169 158 A HA 0.062 4.383 4.320 0.001 0.000 0.210 158 A C 0.838 178.433 177.584 0.018 0.000 1.168 158 A CA -0.220 51.836 52.037 0.032 0.000 0.813 158 A CB -0.151 18.872 19.000 0.037 0.000 0.861 158 A HN 0.430 nan 8.150 nan 0.000 0.481 159 K N 1.499 121.920 120.400 0.035 0.000 2.414 159 K HA 0.302 4.622 4.320 0.001 0.000 0.272 159 K C -2.630 173.957 176.600 -0.022 0.000 0.993 159 K CA -1.014 55.287 56.287 0.024 0.000 0.964 159 K CB 0.145 32.700 32.500 0.091 0.000 0.925 159 K HN 0.094 nan 8.250 nan 0.000 0.487 160 P HA 0.075 nan 4.420 nan 0.000 0.281 160 P C -0.845 176.382 177.300 -0.122 0.000 1.264 160 P CA -0.573 62.408 63.100 -0.198 0.000 0.824 160 P CB 0.406 31.752 31.700 -0.590 0.000 1.092 161 N N -0.888 117.771 118.700 -0.068 0.000 2.686 161 N HA -0.147 4.594 4.740 0.001 0.000 0.261 161 N C -0.167 175.313 175.510 -0.050 0.000 1.001 161 N CA 1.232 54.249 53.050 -0.054 0.000 0.764 161 N CB -1.230 37.228 38.487 -0.049 0.000 0.898 161 N HN 0.790 nan 8.380 nan 0.000 0.544 162 G N -0.071 108.705 108.800 -0.040 0.000 3.140 162 G HA2 0.817 4.777 3.960 0.001 0.000 0.271 162 G HA3 0.817 4.777 3.960 0.001 0.000 0.271 162 G C -1.033 173.851 174.900 -0.027 0.000 1.370 162 G CA -0.445 44.641 45.100 -0.023 0.000 1.014 162 G HN 0.577 nan 8.290 nan 0.000 0.541 163 I N -0.589 119.984 120.570 0.004 0.000 2.731 163 I HA 0.604 4.775 4.170 0.001 0.000 0.289 163 I C -1.743 174.439 176.117 0.109 0.000 1.399 163 I CA -0.760 60.543 61.300 0.005 0.000 1.048 163 I CB 2.059 39.986 38.000 -0.122 0.000 1.345 163 I HN 0.583 nan 8.210 nan 0.000 0.425 164 K N 6.492 126.957 120.400 0.108 0.000 2.525 164 K HA 0.651 4.972 4.320 0.001 0.000 0.254 164 K C -2.179 174.468 176.600 0.079 0.000 0.934 164 K CA -0.608 55.747 56.287 0.113 0.000 0.802 164 K CB 2.431 34.970 32.500 0.065 0.000 1.295 164 K HN 0.385 nan 8.250 nan 0.000 0.433 165 V N 5.422 125.356 119.914 0.034 0.000 2.398 165 V HA 0.430 4.550 4.120 0.001 0.000 0.286 165 V C -0.085 175.901 176.094 -0.180 0.000 1.026 165 V CA -0.660 61.578 62.300 -0.104 0.000 0.868 165 V CB 1.380 33.108 31.823 -0.158 0.000 0.982 165 V HN 0.682 nan 8.190 nan 0.000 0.443 166 I N 5.795 126.229 120.570 -0.226 0.000 2.388 166 I HA 0.260 4.431 4.170 0.001 0.000 0.281 166 I C 0.236 176.159 176.117 -0.324 0.000 1.046 166 I CA -0.540 60.648 61.300 -0.186 0.000 1.187 166 I CB 0.843 38.811 38.000 -0.053 0.000 1.351 166 I HN 0.725 nan 8.210 nan 0.000 0.472 167 D N 3.791 123.999 120.400 -0.320 0.000 2.384 167 D HA -0.015 4.626 4.640 0.001 0.000 0.244 167 D C 0.323 176.593 176.300 -0.050 0.000 1.251 167 D CA -0.295 53.583 54.000 -0.203 0.000 0.961 167 D CB 1.055 41.831 40.800 -0.040 0.000 1.116 167 D HN 0.337 nan 8.370 nan 0.000 0.484 168 D N -0.799 119.659 120.400 0.098 0.000 2.263 168 D HA -0.156 4.485 4.640 0.001 0.000 0.208 168 D C 1.564 177.839 176.300 -0.041 0.000 0.971 168 D CA 1.051 55.062 54.000 0.019 0.000 0.867 168 D CB 0.068 40.903 40.800 0.059 0.000 0.929 168 D HN 0.634 nan 8.370 nan 0.000 0.492 169 E N 0.150 120.332 120.200 -0.029 0.000 2.190 169 E HA -0.108 4.243 4.350 0.001 0.000 0.191 169 E C 1.718 178.277 176.600 -0.068 0.000 0.978 169 E CA 0.418 56.793 56.400 -0.041 0.000 0.839 169 E CB 0.251 29.938 29.700 -0.022 0.000 0.787 169 E HN 0.104 nan 8.360 nan 0.000 0.473 170 E N 0.306 120.454 120.200 -0.087 0.000 2.158 170 E HA -0.083 4.267 4.350 0.001 0.000 0.191 170 E C 2.106 178.615 176.600 -0.151 0.000 0.982 170 E CA 0.446 56.788 56.400 -0.097 0.000 0.823 170 E CB 0.374 30.020 29.700 -0.091 0.000 0.766 170 E HN 0.155 nan 8.360 nan 0.000 0.468 171 V N 1.602 121.361 119.914 -0.258 0.000 2.261 171 V HA -0.273 3.848 4.120 0.001 0.000 0.246 171 V C 2.356 178.264 176.094 -0.309 0.000 1.047 171 V CA 1.825 63.821 62.300 -0.507 0.000 1.015 171 V CB -0.422 30.997 31.823 -0.674 0.000 0.642 171 V HN 0.196 nan 8.190 nan 0.000 0.446 172 K N 0.159 120.445 120.400 -0.190 0.000 2.113 172 K HA -0.263 4.058 4.320 0.001 0.000 0.208 172 K C 2.310 178.872 176.600 -0.063 0.000 1.047 172 K CA 2.121 58.346 56.287 -0.103 0.000 0.928 172 K CB -0.293 32.165 32.500 -0.070 0.000 0.716 172 K HN 0.584 nan 8.250 nan 0.000 0.446 173 R N 0.907 121.371 120.500 -0.060 0.000 2.119 173 R HA -0.013 4.328 4.340 0.001 0.000 0.222 173 R C 2.015 178.309 176.300 -0.009 0.000 1.088 173 R CA 0.796 56.878 56.100 -0.030 0.000 0.984 173 R CB -0.327 29.957 30.300 -0.027 0.000 0.884 173 R HN 0.075 nan 8.270 nan 0.000 0.447 174 L N 0.812 122.031 121.223 -0.007 0.000 2.093 174 L HA -0.029 4.311 4.340 0.001 0.000 0.208 174 L C 2.334 179.260 176.870 0.092 0.000 1.085 174 L CA 0.999 55.876 54.840 0.061 0.000 0.755 174 L CB -0.253 41.890 42.059 0.140 0.000 0.904 174 L HN 0.218 nan 8.230 nan 0.000 0.435 175 I N -0.430 120.186 120.570 0.077 0.000 2.850 175 I HA -0.276 3.895 4.170 0.001 0.000 0.266 175 I C 2.628 178.770 176.117 0.042 0.000 1.257 175 I CA 1.088 62.441 61.300 0.088 0.000 1.465 175 I CB -0.238 37.795 38.000 0.055 0.000 1.091 175 I HN 0.297 nan 8.210 nan 0.000 0.467 176 R N 0.286 120.802 120.500 0.026 0.000 2.191 176 R HA -0.023 4.317 4.340 0.001 0.000 0.196 176 R C 1.980 178.288 176.300 0.013 0.000 0.991 176 R CA 0.479 56.587 56.100 0.014 0.000 1.075 176 R CB 0.338 30.640 30.300 0.004 0.000 1.040 176 R HN 0.065 nan 8.270 nan 0.000 0.526 177 E N 0.231 120.442 120.200 0.017 0.000 2.307 177 E HA 0.124 4.474 4.350 0.001 0.000 0.195 177 E C 0.040 176.651 176.600 0.018 0.000 0.975 177 E CA -0.043 56.365 56.400 0.014 0.000 0.878 177 E CB 0.309 30.016 29.700 0.011 0.000 0.845 177 E HN 0.096 nan 8.360 nan 0.000 0.488 178 L N 2.365 123.606 121.223 0.031 0.000 2.462 178 L HA 0.049 4.389 4.340 0.001 0.000 0.272 178 L C -0.150 176.726 176.870 0.009 0.000 1.166 178 L CA 0.231 55.087 54.840 0.027 0.000 0.880 178 L CB 0.449 42.539 42.059 0.051 0.000 1.142 178 L HN 0.195 nan 8.230 nan 0.000 0.473 179 D N 4.751 125.151 120.400 0.001 0.000 2.472 179 D HA -0.115 4.526 4.640 0.001 0.000 0.248 179 D C 1.232 177.523 176.300 -0.016 0.000 1.174 179 D CA 0.263 54.259 54.000 -0.006 0.000 0.883 179 D CB 0.818 41.614 40.800 -0.007 0.000 1.149 179 D HN 0.619 nan 8.370 nan 0.000 0.488 180 I N 3.657 124.216 120.570 -0.018 0.000 2.657 180 I HA -0.283 3.887 4.170 0.001 0.000 0.261 180 I C 1.932 178.030 176.117 -0.031 0.000 1.212 180 I CA 0.958 62.241 61.300 -0.029 0.000 1.453 180 I CB 0.174 38.160 38.000 -0.024 0.000 1.092 180 I HN 0.505 nan 8.210 nan 0.000 0.452 181 A N -0.162 122.644 122.820 -0.024 0.000 2.014 181 A HA -0.180 4.140 4.320 0.001 0.000 0.218 181 A C 1.738 179.303 177.584 -0.031 0.000 1.163 181 A CA 1.491 53.514 52.037 -0.024 0.000 0.652 181 A CB -0.379 18.610 19.000 -0.019 0.000 0.808 181 A HN 0.418 nan 8.150 nan 0.000 0.449 182 D N -0.091 120.289 120.400 -0.034 0.000 2.363 182 D HA 0.068 4.708 4.640 0.001 0.000 0.226 182 D C 0.114 176.371 176.300 -0.070 0.000 1.020 182 D CA 0.292 54.267 54.000 -0.041 0.000 0.892 182 D CB -0.021 40.761 40.800 -0.030 0.000 0.900 182 D HN 0.168 nan 8.370 nan 0.000 0.531 183 V N 2.506 122.372 119.914 -0.079 0.000 2.488 183 V HA 0.111 4.231 4.120 0.001 0.000 0.277 183 V C -2.015 174.032 176.094 -0.078 0.000 1.046 183 V CA -1.513 60.715 62.300 -0.120 0.000 0.986 183 V CB 1.059 32.809 31.823 -0.121 0.000 0.989 183 V HN -0.122 nan 8.190 nan 0.000 0.475 184 P HA 0.191 nan 4.420 nan 0.000 0.261 184 P C 0.906 178.181 177.300 -0.043 0.000 1.183 184 P CA 1.420 64.473 63.100 -0.079 0.000 0.761 184 P CB 0.450 32.079 31.700 -0.119 0.000 0.785 185 G N 3.102 111.860 108.800 -0.070 0.000 2.176 185 G HA2 -0.174 3.787 3.960 0.001 0.000 0.232 185 G HA3 -0.174 3.787 3.960 0.001 0.000 0.232 185 G C 0.007 174.873 174.900 -0.058 0.000 0.986 185 G CA -0.568 44.468 45.100 -0.107 0.000 0.643 185 G HN 0.466 nan 8.290 nan 0.000 0.522 186 I N 2.646 123.201 120.570 -0.024 0.000 2.337 186 I HA 0.515 4.686 4.170 0.001 0.000 0.285 186 I C 1.238 177.339 176.117 -0.027 0.000 1.041 186 I CA -0.263 61.028 61.300 -0.015 0.000 1.199 186 I CB 0.171 38.168 38.000 -0.004 0.000 1.370 186 I HN 0.151 nan 8.210 nan 0.000 0.470 187 G N 4.645 113.427 108.800 -0.030 0.000 2.532 187 G HA2 0.197 4.157 3.960 0.001 0.000 0.291 187 G HA3 0.197 4.157 3.960 0.001 0.000 0.291 187 G C 0.714 175.599 174.900 -0.024 0.000 1.349 187 G CA -0.475 44.608 45.100 -0.029 0.000 1.038 187 G HN 0.609 nan 8.290 nan 0.000 0.518 188 N N -1.039 117.648 118.700 -0.022 0.000 2.149 188 N HA -0.121 4.619 4.740 0.001 0.000 0.188 188 N C 2.168 177.666 175.510 -0.019 0.000 1.019 188 N CA 0.734 53.772 53.050 -0.019 0.000 0.857 188 N CB -0.041 38.435 38.487 -0.018 0.000 0.997 188 N HN 0.386 nan 8.380 nan 0.000 0.426 189 I N 0.369 120.927 120.570 -0.021 0.000 2.286 189 I HA -0.190 3.980 4.170 0.001 0.000 0.245 189 I C 1.947 178.051 176.117 -0.021 0.000 1.104 189 I CA 1.035 62.322 61.300 -0.021 0.000 1.397 189 I CB -0.328 37.658 38.000 -0.023 0.000 1.072 189 I HN 0.154 nan 8.210 nan 0.000 0.417 190 T N 0.797 115.338 114.554 -0.022 0.000 2.821 190 T HA -0.064 4.286 4.350 0.001 0.000 0.267 190 T C 2.026 176.717 174.700 -0.016 0.000 1.046 190 T CA 1.247 63.335 62.100 -0.019 0.000 1.139 190 T CB -0.188 68.669 68.868 -0.018 0.000 0.871 190 T HN 0.431 nan 8.240 nan 0.000 0.454 191 A N 1.516 124.326 122.820 -0.016 0.000 1.858 191 A HA -0.033 4.288 4.320 0.001 0.000 0.216 191 A C 1.707 179.282 177.584 -0.015 0.000 1.190 191 A CA 1.107 53.135 52.037 -0.015 0.000 0.617 191 A CB -0.469 18.522 19.000 -0.016 0.000 0.827 191 A HN 0.394 nan 8.150 nan 0.000 0.443 192 E N -0.391 119.800 120.200 -0.015 0.000 2.676 192 E HA 0.206 4.556 4.350 0.001 0.000 0.318 192 E C 0.466 177.057 176.600 -0.016 0.000 1.514 192 E CA 0.470 56.862 56.400 -0.014 0.000 1.667 192 E CB -0.432 29.259 29.700 -0.014 0.000 1.336 192 E HN 0.533 nan 8.360 nan 0.000 0.492 193 K N -0.107 120.284 120.400 -0.016 0.000 2.503 193 K HA 0.118 4.439 4.320 0.001 0.000 0.153 193 K C 1.031 177.620 176.600 -0.018 0.000 1.954 193 K CA 0.056 56.332 56.287 -0.018 0.000 1.268 193 K CB -0.148 32.340 32.500 -0.020 0.000 2.075 193 K HN 0.238 nan 8.250 nan 0.000 0.552 194 L N 1.231 122.445 121.223 -0.016 0.000 2.341 194 L HA 0.011 4.351 4.340 0.001 0.000 0.214 194 L C 1.607 178.469 176.870 -0.013 0.000 1.115 194 L CA 0.680 55.511 54.840 -0.015 0.000 0.820 194 L CB -0.044 42.008 42.059 -0.012 0.000 0.944 194 L HN -0.002 nan 8.230 nan 0.000 0.452 195 K N 0.696 121.088 120.400 -0.013 0.000 2.057 195 K HA -0.104 4.217 4.320 0.001 0.000 0.206 195 K C 1.937 178.531 176.600 -0.011 0.000 1.050 195 K CA 1.194 57.475 56.287 -0.011 0.000 0.935 195 K CB -0.166 32.328 32.500 -0.010 0.000 0.715 195 K HN 0.106 nan 8.250 nan 0.000 0.439 196 K N 0.299 120.691 120.400 -0.013 0.000 2.281 196 K HA -0.064 4.257 4.320 0.001 0.000 0.203 196 K C 1.634 178.226 176.600 -0.013 0.000 1.046 196 K CA 0.898 57.177 56.287 -0.013 0.000 0.938 196 K CB -0.066 32.425 32.500 -0.015 0.000 0.737 196 K HN 0.147 nan 8.250 nan 0.000 0.458 197 L N -0.654 120.561 121.223 -0.015 0.000 2.529 197 L HA 0.107 4.448 4.340 0.001 0.000 0.223 197 L C 0.975 177.839 176.870 -0.011 0.000 1.113 197 L CA 0.298 55.129 54.840 -0.015 0.000 0.861 197 L CB 0.173 42.221 42.059 -0.020 0.000 1.012 197 L HN 0.378 nan 8.230 nan 0.000 0.461 198 G N 1.370 110.164 108.800 -0.009 0.000 2.142 198 G HA2 -0.240 3.721 3.960 0.001 0.000 0.225 198 G HA3 -0.240 3.721 3.960 0.001 0.000 0.225 198 G C -0.017 174.879 174.900 -0.005 0.000 1.015 198 G CA -0.363 44.733 45.100 -0.006 0.000 0.716 198 G HN 0.258 nan 8.290 nan 0.000 0.508 199 I N 0.358 120.924 120.570 -0.007 0.000 2.354 199 I HA 0.348 4.518 4.170 0.001 0.000 0.286 199 I C 0.489 176.601 176.117 -0.008 0.000 1.007 199 I CA -0.806 60.490 61.300 -0.007 0.000 1.167 199 I CB 1.385 39.380 38.000 -0.008 0.000 1.320 199 I HN 0.050 nan 8.210 nan 0.000 0.458 200 N N 4.072 122.768 118.700 -0.006 0.000 2.193 200 N HA 0.142 4.883 4.740 0.001 0.000 0.210 200 N C -0.482 175.024 175.510 -0.006 0.000 1.215 200 N CA 0.089 53.135 53.050 -0.007 0.000 0.901 200 N CB 0.646 39.130 38.487 -0.005 0.000 1.060 200 N HN 0.342 nan 8.380 nan 0.000 0.508 201 K N 0.195 120.592 120.400 -0.005 0.000 2.477 201 K HA 0.334 4.655 4.320 0.001 0.000 0.255 201 K C 0.550 177.148 176.600 -0.004 0.000 0.952 201 K CA -0.583 55.703 56.287 -0.002 0.000 0.826 201 K CB 1.916 34.418 32.500 0.004 0.000 1.331 201 K HN -0.137 nan 8.250 nan 0.000 0.437 202 L N 0.960 122.181 121.223 -0.004 0.000 2.043 202 L HA -0.220 4.121 4.340 0.001 0.000 0.212 202 L C 2.294 179.164 176.870 0.000 0.000 1.075 202 L CA 1.263 56.097 54.840 -0.011 0.000 0.752 202 L CB -0.318 41.741 42.059 -0.001 0.000 0.891 202 L HN 0.478 nan 8.230 nan 0.000 0.432 203 V N 0.074 119.994 119.914 0.010 0.000 2.469 203 V HA -0.316 3.805 4.120 0.001 0.000 0.251 203 V C 1.941 178.040 176.094 0.008 0.000 1.064 203 V CA 2.248 64.554 62.300 0.010 0.000 1.066 203 V CB -0.402 31.426 31.823 0.010 0.000 0.667 203 V HN 0.497 nan 8.190 nan 0.000 0.461 204 D N 0.217 120.620 120.400 0.005 0.000 2.221 204 D HA -0.142 4.499 4.640 0.001 0.000 0.204 204 D C 2.241 178.547 176.300 0.009 0.000 0.982 204 D CA 1.848 55.851 54.000 0.005 0.000 0.857 204 D CB -0.446 40.355 40.800 0.002 0.000 0.934 204 D HN 0.744 nan 8.370 nan 0.000 0.475 205 T N -1.434 113.125 114.554 0.009 0.000 3.051 205 T HA -0.026 4.325 4.350 0.001 0.000 0.269 205 T C 2.077 176.797 174.700 0.033 0.000 1.127 205 T CA 0.343 62.454 62.100 0.018 0.000 1.107 205 T CB -0.309 68.569 68.868 0.016 0.000 0.898 205 T HN 0.165 nan 8.240 nan 0.000 0.517 206 L N 1.597 122.836 121.223 0.026 0.000 2.418 206 L HA 0.135 4.475 4.340 0.001 0.000 0.218 206 L C 1.989 178.876 176.870 0.029 0.000 1.125 206 L CA 0.801 55.659 54.840 0.030 0.000 0.835 206 L CB -0.255 41.816 42.059 0.021 0.000 0.953 206 L HN 0.390 nan 8.230 nan 0.000 0.454 207 S N -0.552 115.162 115.700 0.023 0.000 2.537 207 S HA 0.402 4.873 4.470 0.001 0.000 0.246 207 S C 0.155 174.768 174.600 0.022 0.000 1.036 207 S CA -0.488 57.724 58.200 0.021 0.000 1.041 207 S CB -0.069 63.139 63.200 0.013 0.000 0.799 207 S HN 0.007 nan 8.310 nan 0.000 0.456 208 I N 1.318 121.907 120.570 0.031 0.000 2.730 208 I HA 0.434 4.604 4.170 0.001 0.000 0.298 208 I C -0.601 175.547 176.117 0.051 0.000 1.089 208 I CA -0.794 60.523 61.300 0.029 0.000 1.041 208 I CB 1.901 39.911 38.000 0.016 0.000 1.235 208 I HN 0.104 nan 8.210 nan 0.000 0.423 209 E N 4.172 124.399 120.200 0.046 0.000 2.220 209 E HA 0.019 4.369 4.350 0.001 0.000 0.272 209 E C 0.737 177.396 176.600 0.099 0.000 1.099 209 E CA -0.152 56.293 56.400 0.076 0.000 0.907 209 E CB 0.250 29.982 29.700 0.053 0.000 1.022 209 E HN 0.499 nan 8.360 nan 0.000 0.428 210 F N 4.143 124.096 119.950 0.004 0.000 2.060 210 F HA -0.406 4.120 4.527 -0.002 0.000 0.293 210 F C 1.333 177.136 175.800 0.006 0.000 1.096 210 F CA 2.604 60.607 58.000 0.006 0.000 1.241 210 F CB -0.037 38.968 39.000 0.007 0.000 0.959 210 F HN 0.407 nan 8.300 nan 0.000 0.499 211 D N -0.161 120.253 120.400 0.024 0.000 2.172 211 D HA -0.240 4.400 4.640 0.001 0.000 0.196 211 D C 2.263 178.474 176.300 -0.149 0.000 0.999 211 D CA 1.832 55.783 54.000 -0.081 0.000 0.856 211 D CB -0.357 40.470 40.800 0.045 0.000 0.934 211 D HN 0.419 nan 8.370 nan 0.000 0.453 212 K N -0.118 120.226 120.400 -0.095 0.000 2.025 212 K HA -0.122 4.199 4.320 0.001 0.000 0.207 212 K C 2.038 178.558 176.600 -0.133 0.000 1.049 212 K CA 0.575 56.812 56.287 -0.085 0.000 0.933 212 K CB -0.223 32.251 32.500 -0.043 0.000 0.714 212 K HN 0.043 nan 8.250 nan 0.000 0.438 213 L N 2.254 123.371 121.223 -0.176 0.000 2.012 213 L HA -0.201 4.140 4.340 0.001 0.000 0.210 213 L C 2.350 179.058 176.870 -0.270 0.000 1.073 213 L CA 1.907 56.630 54.840 -0.195 0.000 0.748 213 L CB -0.591 41.359 42.059 -0.181 0.000 0.891 213 L HN 0.166 nan 8.230 nan 0.000 0.431 214 K N -0.918 119.197 120.400 -0.475 0.000 2.063 214 K HA -0.159 4.161 4.320 0.001 0.000 0.208 214 K C 1.910 178.382 176.600 -0.213 0.000 1.048 214 K CA 1.517 57.548 56.287 -0.428 0.000 0.928 214 K CB -0.644 31.503 32.500 -0.588 0.000 0.713 214 K HN 0.493 nan 8.250 nan 0.000 0.442 215 G N 0.715 109.411 108.800 -0.173 0.000 2.509 215 G HA2 -0.212 3.749 3.960 0.001 0.000 0.218 215 G HA3 -0.212 3.749 3.960 0.001 0.000 0.218 215 G C 1.271 176.122 174.900 -0.081 0.000 1.124 215 G CA 0.657 45.696 45.100 -0.102 0.000 0.776 215 G HN 0.296 nan 8.290 nan 0.000 0.547 216 M N 0.530 120.076 119.600 -0.090 0.000 2.429 216 M HA 0.321 4.801 4.480 0.001 0.000 0.265 216 M C 1.953 178.218 176.300 -0.058 0.000 1.120 216 M CA 0.823 56.084 55.300 -0.065 0.000 1.173 216 M CB 0.062 32.627 32.600 -0.060 0.000 1.343 216 M HN 0.330 nan 8.290 nan 0.000 0.464 217 I N -3.215 117.314 120.570 -0.069 0.000 4.338 217 I HA 0.599 4.769 4.170 0.001 0.000 0.329 217 I C 0.529 176.616 176.117 -0.050 0.000 1.378 217 I CA -0.046 61.224 61.300 -0.050 0.000 1.170 217 I CB -0.148 37.831 38.000 -0.034 0.000 1.206 217 I HN 0.289 nan 8.210 nan 0.000 0.432 218 G N 2.383 111.141 108.800 -0.070 0.000 2.692 218 G HA2 -0.229 3.731 3.960 0.001 0.000 0.686 218 G HA3 -0.229 3.731 3.960 0.001 0.000 0.686 218 G C 0.105 174.970 174.900 -0.059 0.000 1.243 218 G CA 0.178 45.243 45.100 -0.058 0.000 0.782 218 G HN 0.511 nan 8.290 nan 0.000 0.625 219 E N 0.553 120.735 120.200 -0.031 0.000 2.058 219 E HA -0.067 4.283 4.350 0.001 0.000 0.194 219 E C 2.832 179.493 176.600 0.102 0.000 0.997 219 E CA 2.243 58.664 56.400 0.035 0.000 0.801 219 E CB -0.235 29.522 29.700 0.096 0.000 0.746 219 E HN 1.190 nan 8.360 nan 0.000 0.450 220 A N 1.193 124.054 122.820 0.069 0.000 1.865 220 A HA -0.254 4.066 4.320 0.001 0.000 0.217 220 A C 2.160 179.808 177.584 0.107 0.000 1.191 220 A CA 2.144 54.228 52.037 0.078 0.000 0.623 220 A CB -0.623 18.390 19.000 0.022 0.000 0.826 220 A HN 0.187 nan 8.150 nan 0.000 0.444 221 K N -0.064 120.373 120.400 0.062 0.000 2.103 221 K HA -0.042 4.279 4.320 0.001 0.000 0.207 221 K C 1.981 178.682 176.600 0.168 0.000 1.048 221 K CA 1.543 57.890 56.287 0.100 0.000 0.930 221 K CB -0.521 31.999 32.500 0.033 0.000 0.716 221 K HN 0.391 nan 8.250 nan 0.000 0.444 222 A N 1.134 124.017 122.820 0.105 0.000 1.834 222 A HA -0.233 4.087 4.320 0.001 0.000 0.216 222 A C 1.939 179.663 177.584 0.234 0.000 1.203 222 A CA 2.180 54.280 52.037 0.106 0.000 0.621 222 A CB -0.633 18.343 19.000 -0.040 0.000 0.841 222 A HN 0.371 nan 8.150 nan 0.000 0.446 223 K N -1.736 118.851 120.400 0.311 0.000 2.152 223 K HA -0.197 4.123 4.320 0.001 0.000 0.206 223 K C 1.946 178.676 176.600 0.218 0.000 1.048 223 K CA 1.707 58.154 56.287 0.267 0.000 0.933 223 K CB -0.413 32.221 32.500 0.223 0.000 0.721 223 K HN 0.633 nan 8.250 nan 0.000 0.447 224 Y N 1.906 122.266 120.300 0.100 0.000 2.089 224 Y HA -0.216 4.335 4.550 0.002 0.000 0.282 224 Y C 1.796 177.719 175.900 0.039 0.000 1.139 224 Y CA 1.472 59.618 58.100 0.077 0.000 1.123 224 Y CB -0.414 38.062 38.460 0.027 0.000 0.980 224 Y HN -0.100 nan 8.280 nan 0.000 0.493 225 L N -0.433 120.727 121.223 -0.106 0.000 2.083 225 L HA -0.211 4.129 4.340 0.001 0.000 0.209 225 L C 2.530 179.335 176.870 -0.109 0.000 1.083 225 L CA 1.397 56.106 54.840 -0.218 0.000 0.752 225 L CB -0.622 41.403 42.059 -0.056 0.000 0.899 225 L HN 0.295 nan 8.230 nan 0.000 0.433 226 I N 0.063 120.637 120.570 0.006 0.000 2.179 226 I HA -0.309 3.862 4.170 0.001 0.000 0.242 226 I C 2.806 178.934 176.117 0.018 0.000 1.088 226 I CA 1.751 63.074 61.300 0.038 0.000 1.357 226 I CB -0.258 37.806 38.000 0.106 0.000 1.051 226 I HN 0.353 nan 8.210 nan 0.000 0.409 227 S N 0.674 116.392 115.700 0.029 0.000 2.442 227 S HA -0.112 4.358 4.470 0.001 0.000 0.236 227 S C 1.905 176.540 174.600 0.058 0.000 1.007 227 S CA 0.896 59.130 58.200 0.057 0.000 0.965 227 S CB -0.579 62.690 63.200 0.115 0.000 0.773 227 S HN 0.421 nan 8.310 nan 0.000 0.504 228 L N 0.476 121.671 121.223 -0.046 0.000 2.162 228 L HA 0.223 4.563 4.340 0.001 0.000 0.205 228 L C 3.026 179.921 176.870 0.042 0.000 1.086 228 L CA 0.895 55.708 54.840 -0.045 0.000 0.778 228 L CB -0.537 41.320 42.059 -0.335 0.000 0.928 228 L HN 0.456 nan 8.230 nan 0.000 0.446 229 A N -0.316 122.504 122.820 -0.000 0.000 1.968 229 A HA -0.151 4.170 4.320 0.001 0.000 0.217 229 A C 2.220 179.822 177.584 0.030 0.000 1.169 229 A CA 0.989 53.040 52.037 0.024 0.000 0.638 229 A CB -0.338 18.666 19.000 0.006 0.000 0.812 229 A HN 0.252 nan 8.150 nan 0.000 0.446 230 R N -0.483 120.034 120.500 0.029 0.000 2.319 230 R HA 0.004 4.344 4.340 0.001 0.000 0.204 230 R C -0.150 176.170 176.300 0.034 0.000 0.954 230 R CA 0.540 56.655 56.100 0.026 0.000 1.066 230 R CB -0.140 30.173 30.300 0.022 0.000 0.991 230 R HN 0.399 nan 8.270 nan 0.000 0.486 231 D N 0.868 121.300 120.400 0.054 0.000 2.701 231 D HA -0.202 4.439 4.640 0.001 0.000 0.235 231 D C -0.460 175.882 176.300 0.070 0.000 1.155 231 D CA 1.181 55.220 54.000 0.065 0.000 0.649 231 D CB -0.764 40.045 40.800 0.015 0.000 1.050 231 D HN 0.585 nan 8.370 nan 0.000 0.425 232 E N -0.999 119.255 120.200 0.089 0.000 2.601 232 E HA 0.008 4.359 4.350 0.001 0.000 0.219 232 E C 0.208 176.862 176.600 0.090 0.000 0.964 232 E CA -0.560 55.880 56.400 0.067 0.000 1.050 232 E CB 0.512 30.234 29.700 0.037 0.000 1.068 232 E HN 0.452 nan 8.360 nan 0.000 0.496 233 Y N 1.815 122.128 120.300 0.022 0.000 2.620 233 Y HA 0.057 4.607 4.550 -0.000 0.000 0.330 233 Y C 0.025 175.947 175.900 0.037 0.000 1.186 233 Y CA 0.508 58.620 58.100 0.021 0.000 1.467 233 Y CB 0.368 38.829 38.460 0.001 0.000 1.262 233 Y HN -0.152 nan 8.280 nan 0.000 0.550 234 N N 3.314 121.645 118.700 -0.615 0.000 2.605 234 N HA 0.065 4.805 4.740 0.001 0.000 0.265 234 N C -1.848 173.378 175.510 -0.473 0.000 1.625 234 N CA -0.245 52.563 53.050 -0.403 0.000 0.862 234 N CB 0.113 38.507 38.487 -0.156 0.000 1.415 234 N HN 0.503 nan 8.380 nan 0.000 0.513 235 E N 1.436 121.152 120.200 -0.808 0.000 2.384 235 E HA 0.165 4.516 4.350 0.001 0.000 0.266 235 E C -2.117 174.352 176.600 -0.217 0.000 1.012 235 E CA -1.334 54.808 56.400 -0.429 0.000 0.901 235 E CB 0.260 29.748 29.700 -0.354 0.000 0.967 235 E HN 0.373 nan 8.360 nan 0.000 0.435 236 P HA 0.167 nan 4.420 nan 0.000 0.274 236 P C -0.267 176.998 177.300 -0.059 0.000 1.231 236 P CA -0.466 62.590 63.100 -0.074 0.000 0.790 236 P CB 0.651 32.319 31.700 -0.053 0.000 0.951 237 I N 3.876 124.433 120.570 -0.023 0.000 2.379 237 I HA 0.182 4.353 4.170 0.001 0.000 0.290 237 I C 0.771 176.900 176.117 0.020 0.000 1.063 237 I CA 0.297 61.599 61.300 0.004 0.000 1.351 237 I CB -0.266 37.772 38.000 0.064 0.000 1.410 237 I HN 0.337 nan 8.210 nan 0.000 0.505 238 R N 2.739 123.250 120.500 0.018 0.000 2.725 238 R HA 0.599 4.939 4.340 0.001 0.000 0.277 238 R C -0.499 175.826 176.300 0.041 0.000 0.987 238 R CA -1.042 55.073 56.100 0.026 0.000 0.901 238 R CB -0.081 30.225 30.300 0.010 0.000 1.207 238 R HN 0.510 nan 8.270 nan 0.000 0.463 239 T N -0.096 114.485 114.554 0.044 0.000 2.799 239 T HA 0.288 4.638 4.350 0.001 0.000 0.296 239 T C -0.042 174.685 174.700 0.045 0.000 0.947 239 T CA -0.684 61.446 62.100 0.051 0.000 1.141 239 T CB 0.185 69.081 68.868 0.047 0.000 0.891 239 T HN 0.515 nan 8.240 nan 0.000 0.533 240 R N 2.466 122.996 120.500 0.050 0.000 2.490 240 R HA 0.572 4.913 4.340 0.001 0.000 0.278 240 R C -0.508 175.824 176.300 0.053 0.000 1.069 240 R CA -0.897 55.231 56.100 0.046 0.000 1.080 240 R CB 1.072 31.400 30.300 0.048 0.000 1.030 240 R HN 0.490 nan 8.270 nan 0.000 0.491 241 V N 3.295 123.242 119.914 0.055 0.000 2.435 241 V HA 0.234 4.355 4.120 0.001 0.000 0.290 241 V C 0.462 176.614 176.094 0.097 0.000 1.030 241 V CA -0.961 61.383 62.300 0.072 0.000 0.881 241 V CB 1.534 33.402 31.823 0.074 0.000 0.983 241 V HN 0.596 nan 8.190 nan 0.000 0.445 242 R N 3.284 123.857 120.500 0.122 0.000 2.504 242 R HA 0.045 4.386 4.340 0.001 0.000 0.291 242 R C 0.666 177.129 176.300 0.272 0.000 0.974 242 R CA 0.565 56.771 56.100 0.177 0.000 1.077 242 R CB 0.194 30.602 30.300 0.180 0.000 0.926 242 R HN 0.672 nan 8.270 nan 0.000 0.407 243 K N 0.161 120.654 120.400 0.155 0.000 2.380 243 K HA 0.071 4.391 4.320 0.001 0.000 0.198 243 K C -0.022 176.406 176.600 -0.288 0.000 1.070 243 K CA 0.172 56.435 56.287 -0.040 0.000 1.040 243 K CB 0.704 33.163 32.500 -0.069 0.000 0.903 243 K HN 0.682 nan 8.250 nan 0.000 0.549 244 S N -0.100 115.607 115.700 0.011 0.000 2.552 244 S HA 0.602 5.072 4.470 0.001 0.000 0.272 244 S C -1.553 173.200 174.600 0.254 0.000 1.150 244 S CA -0.958 57.265 58.200 0.038 0.000 0.849 244 S CB 1.533 64.701 63.200 -0.053 0.000 1.113 244 S HN -0.020 nan 8.310 nan 0.000 0.458 245 I N 1.007 121.770 120.570 0.322 0.000 2.722 245 I HA 0.910 5.081 4.170 0.001 0.000 0.295 245 I C 0.291 176.553 176.117 0.241 0.000 1.161 245 I CA 0.404 61.854 61.300 0.251 0.000 1.032 245 I CB 1.955 40.089 38.000 0.223 0.000 1.244 245 I HN 1.294 nan 8.210 nan 0.000 0.421 246 G N 4.808 113.712 108.800 0.174 0.000 2.554 246 G HA2 0.697 4.658 3.960 0.001 0.000 0.306 246 G HA3 0.697 4.658 3.960 0.001 0.000 0.306 246 G C -1.821 173.157 174.900 0.129 0.000 1.320 246 G CA -0.738 44.457 45.100 0.158 0.000 0.800 246 G HN 0.507 nan 8.290 nan 0.000 0.481 247 R N -0.578 119.989 120.500 0.111 0.000 2.561 247 R HA 0.509 4.849 4.340 0.001 0.000 0.266 247 R C -1.797 174.550 176.300 0.078 0.000 1.091 247 R CA -0.612 55.550 56.100 0.102 0.000 0.927 247 R CB 1.739 32.117 30.300 0.129 0.000 1.240 247 R HN 0.502 nan 8.270 nan 0.000 0.449 248 I N 4.432 125.041 120.570 0.065 0.000 2.498 248 I HA 0.403 4.574 4.170 0.001 0.000 0.290 248 I C 0.144 176.293 176.117 0.052 0.000 1.032 248 I CA -1.096 60.231 61.300 0.046 0.000 1.073 248 I CB 2.073 40.088 38.000 0.025 0.000 1.251 248 I HN 0.360 nan 8.210 nan 0.000 0.426 249 V N 1.489 121.435 119.914 0.053 0.000 3.019 249 V HA 0.684 4.805 4.120 0.001 0.000 0.317 249 V C -0.184 175.906 176.094 -0.007 0.000 1.094 249 V CA -0.381 61.956 62.300 0.062 0.000 1.000 249 V CB 1.896 33.804 31.823 0.141 0.000 1.060 249 V HN 0.684 nan 8.190 nan 0.000 0.443 250 T N 4.074 118.619 114.554 -0.016 0.000 2.829 250 T HA 0.605 4.955 4.350 0.001 0.000 0.282 250 T C -0.082 174.496 174.700 -0.204 0.000 0.990 250 T CA -0.300 61.740 62.100 -0.100 0.000 1.028 250 T CB 1.116 69.949 68.868 -0.057 0.000 0.951 250 T HN 0.718 nan 8.240 nan 0.000 0.460 251 M N 2.210 121.546 119.600 -0.441 0.000 2.291 251 M HA 0.347 4.828 4.480 0.001 0.000 0.324 251 M C 1.549 177.724 176.300 -0.208 0.000 1.148 251 M CA -0.572 54.275 55.300 -0.754 0.000 1.104 251 M CB 1.108 33.150 32.600 -0.930 0.000 1.483 251 M HN 0.563 nan 8.290 nan 0.000 0.467 252 K N 0.861 121.260 120.400 -0.001 0.000 2.057 252 K HA -0.042 4.279 4.320 0.001 0.000 0.206 252 K C 0.162 176.784 176.600 0.036 0.000 1.050 252 K CA 1.272 57.599 56.287 0.067 0.000 0.935 252 K CB 0.165 32.750 32.500 0.141 0.000 0.715 252 K HN 0.555 nan 8.250 nan 0.000 0.439 253 R N 0.714 121.224 120.500 0.018 0.000 2.803 253 R HA 0.274 4.615 4.340 0.001 0.000 0.276 253 R C -0.755 175.528 176.300 -0.028 0.000 0.978 253 R CA -0.693 55.416 56.100 0.016 0.000 0.939 253 R CB 1.351 31.676 30.300 0.040 0.000 1.179 253 R HN 0.103 nan 8.270 nan 0.000 0.472 254 N N 0.313 119.002 118.700 -0.018 0.000 2.453 254 N HA 0.127 4.867 4.740 0.001 0.000 0.253 254 N C -0.521 174.976 175.510 -0.022 0.000 1.252 254 N CA 0.433 53.463 53.050 -0.033 0.000 0.917 254 N CB 0.908 39.385 38.487 -0.016 0.000 1.117 254 N HN 0.346 nan 8.380 nan 0.000 0.442 255 S N -0.092 115.591 115.700 -0.030 0.000 2.588 255 S HA 0.381 4.851 4.470 0.001 0.000 0.269 255 S C -0.477 174.115 174.600 -0.012 0.000 1.157 255 S CA -0.722 57.471 58.200 -0.012 0.000 0.824 255 S CB 1.476 64.677 63.200 0.001 0.000 1.126 255 S HN 0.536 nan 8.310 nan 0.000 0.464 256 R N 1.243 121.742 120.500 -0.002 0.000 2.509 256 R HA 0.232 4.572 4.340 0.001 0.000 0.297 256 R C -0.008 176.294 176.300 0.004 0.000 0.951 256 R CA -0.218 55.881 56.100 -0.002 0.000 1.103 256 R CB -0.033 30.267 30.300 0.000 0.000 1.283 256 R HN 0.667 nan 8.270 nan 0.000 0.534 257 N N 1.934 120.641 118.700 0.010 0.000 2.458 257 N HA -0.031 4.710 4.740 0.001 0.000 0.270 257 N C 1.078 176.598 175.510 0.016 0.000 1.102 257 N CA 0.020 53.079 53.050 0.016 0.000 0.967 257 N CB 1.341 39.842 38.487 0.024 0.000 1.078 257 N HN -0.047 nan 8.380 nan 0.000 0.471 258 L N 4.430 125.661 121.223 0.012 0.000 1.989 258 L HA -0.112 4.229 4.340 0.001 0.000 0.211 258 L C 1.915 178.786 176.870 0.002 0.000 1.071 258 L CA 1.833 56.676 54.840 0.005 0.000 0.749 258 L CB -0.382 41.685 42.059 0.013 0.000 0.890 258 L HN 0.603 nan 8.230 nan 0.000 0.431 259 E N -0.566 119.644 120.200 0.017 0.000 2.338 259 E HA -0.226 4.124 4.350 0.001 0.000 0.197 259 E C 1.989 178.604 176.600 0.025 0.000 1.007 259 E CA 0.830 57.243 56.400 0.022 0.000 0.849 259 E CB 0.038 29.758 29.700 0.034 0.000 0.774 259 E HN 0.670 nan 8.360 nan 0.000 0.506 260 E N 0.059 120.284 120.200 0.041 0.000 2.250 260 E HA 0.002 4.352 4.350 0.001 0.000 0.192 260 E C 1.889 178.580 176.600 0.152 0.000 0.986 260 E CA 0.192 56.641 56.400 0.082 0.000 0.849 260 E CB 0.239 29.984 29.700 0.076 0.000 0.797 260 E HN 0.174 nan 8.360 nan 0.000 0.482 261 I N 0.375 121.002 120.570 0.095 0.000 2.585 261 I HA -0.123 4.047 4.170 0.001 0.000 0.254 261 I C 2.140 178.281 176.117 0.039 0.000 1.129 261 I CA 0.316 61.690 61.300 0.123 0.000 1.455 261 I CB -0.050 37.960 38.000 0.017 0.000 1.111 261 I HN -0.054 nan 8.210 nan 0.000 0.433 262 K N 1.119 121.442 120.400 -0.128 0.000 2.052 262 K HA -0.225 4.095 4.320 0.001 0.000 0.215 262 K C -0.371 175.926 176.600 -0.504 0.000 1.053 262 K CA 2.126 58.135 56.287 -0.464 0.000 0.934 262 K CB -1.563 30.691 32.500 -0.409 0.000 0.717 262 K HN 0.232 nan 8.250 nan 0.000 0.450 263 P HA -0.197 nan 4.420 nan 0.000 0.216 263 P C 1.048 178.272 177.300 -0.127 0.000 1.157 263 P CA 1.547 64.573 63.100 -0.125 0.000 0.880 263 P CB -0.106 31.458 31.700 -0.227 0.000 0.791 264 Y N -1.304 118.970 120.300 -0.044 0.000 2.145 264 Y HA -0.139 4.411 4.550 0.001 0.000 0.286 264 Y C 2.336 178.224 175.900 -0.021 0.000 1.145 264 Y CA 0.805 58.897 58.100 -0.014 0.000 1.148 264 Y CB -1.420 37.026 38.460 -0.023 0.000 0.981 264 Y HN -0.125 nan 8.280 nan 0.000 0.507 265 L N -0.814 120.439 121.223 0.051 0.000 2.012 265 L HA -0.220 4.121 4.340 0.001 0.000 0.210 265 L C 1.917 178.828 176.870 0.069 0.000 1.073 265 L CA 1.805 56.629 54.840 -0.027 0.000 0.748 265 L CB -0.986 40.958 42.059 -0.192 0.000 0.891 265 L HN 0.077 nan 8.230 nan 0.000 0.431 266 F N -0.024 119.994 119.950 0.114 0.000 2.216 266 F HA -0.089 4.438 4.527 0.001 0.000 0.300 266 F C 2.792 178.658 175.800 0.111 0.000 1.085 266 F CA 1.353 59.432 58.000 0.132 0.000 1.326 266 F CB -1.022 38.166 39.000 0.314 0.000 1.027 266 F HN 0.151 nan 8.300 nan 0.000 0.497 267 R N 0.282 120.946 120.500 0.273 0.000 2.092 267 R HA -0.071 4.269 4.340 0.001 0.000 0.231 267 R C 2.328 178.734 176.300 0.177 0.000 1.119 267 R CA 1.113 57.327 56.100 0.191 0.000 0.970 267 R CB -0.340 30.036 30.300 0.126 0.000 0.864 267 R HN 0.206 nan 8.270 nan 0.000 0.440 268 A N 0.861 123.784 122.820 0.172 0.000 1.930 268 A HA -0.122 4.199 4.320 0.001 0.000 0.217 268 A C 2.088 179.792 177.584 0.201 0.000 1.175 268 A CA 1.152 53.286 52.037 0.162 0.000 0.627 268 A CB -0.405 18.672 19.000 0.128 0.000 0.815 268 A HN 0.324 nan 8.150 nan 0.000 0.443 269 I N -0.391 120.296 120.570 0.195 0.000 2.226 269 I HA -0.210 3.961 4.170 0.001 0.000 0.245 269 I C 2.491 178.761 176.117 0.254 0.000 1.100 269 I CA 1.192 62.632 61.300 0.234 0.000 1.374 269 I CB -0.303 37.679 38.000 -0.030 0.000 1.057 269 I HN 0.324 nan 8.210 nan 0.000 0.413 270 E N 0.833 121.147 120.200 0.189 0.000 2.051 270 E HA -0.241 4.110 4.350 0.001 0.000 0.192 270 E C 2.034 178.778 176.600 0.240 0.000 0.991 270 E CA 1.356 57.879 56.400 0.206 0.000 0.799 270 E CB -0.290 29.517 29.700 0.178 0.000 0.748 270 E HN 0.571 nan 8.360 nan 0.000 0.449 271 E N 0.626 120.955 120.200 0.215 0.000 2.077 271 E HA -0.106 4.244 4.350 0.001 0.000 0.193 271 E C 2.255 179.010 176.600 0.258 0.000 0.989 271 E CA 1.042 57.577 56.400 0.226 0.000 0.800 271 E CB -0.032 29.774 29.700 0.177 0.000 0.746 271 E HN 0.060 nan 8.360 nan 0.000 0.452 272 S N 0.405 116.265 115.700 0.266 0.000 2.370 272 S HA -0.174 4.297 4.470 0.001 0.000 0.226 272 S C 1.792 176.460 174.600 0.114 0.000 1.033 272 S CA 1.058 59.413 58.200 0.257 0.000 1.011 272 S CB -0.401 63.073 63.200 0.457 0.000 0.852 272 S HN 0.310 nan 8.310 nan 0.000 0.457 273 Y N 0.011 120.349 120.300 0.064 0.000 2.274 273 Y HA -0.173 4.378 4.550 0.001 0.000 0.290 273 Y C 2.344 178.259 175.900 0.026 0.000 1.145 273 Y CA 1.482 59.551 58.100 -0.053 0.000 1.203 273 Y CB -0.353 38.072 38.460 -0.059 0.000 0.984 273 Y HN 0.318 nan 8.280 nan 0.000 0.533 274 Y N 1.033 121.388 120.300 0.092 0.000 2.145 274 Y HA -0.240 4.311 4.550 0.001 0.000 0.286 274 Y C 2.062 177.956 175.900 -0.011 0.000 1.145 274 Y CA 1.711 59.837 58.100 0.044 0.000 1.148 274 Y CB -0.452 38.041 38.460 0.054 0.000 0.981 274 Y HN -0.051 nan 8.280 nan 0.000 0.507 275 K N 0.032 120.370 120.400 -0.104 0.000 2.147 275 K HA -0.153 4.168 4.320 0.001 0.000 0.205 275 K C 2.102 178.558 176.600 -0.239 0.000 1.049 275 K CA 1.526 57.691 56.287 -0.204 0.000 0.936 275 K CB -0.360 32.120 32.500 -0.032 0.000 0.722 275 K HN 0.344 nan 8.250 nan 0.000 0.446 276 L N 0.995 122.065 121.223 -0.255 0.000 2.081 276 L HA -0.207 4.134 4.340 0.001 0.000 0.212 276 L C 0.348 177.018 176.870 -0.332 0.000 1.080 276 L CA 0.885 55.511 54.840 -0.357 0.000 0.754 276 L CB -0.738 41.004 42.059 -0.528 0.000 0.893 276 L HN 0.371 nan 8.230 nan 0.000 0.433 277 D N 0.525 120.757 120.400 -0.281 0.000 2.980 277 D HA -0.245 4.395 4.640 0.001 0.000 0.218 277 D C 0.602 176.785 176.300 -0.196 0.000 1.225 277 D CA 0.703 54.564 54.000 -0.232 0.000 0.804 277 D CB -0.183 40.462 40.800 -0.259 0.000 0.906 277 D HN 0.302 nan 8.370 nan 0.000 0.396 278 K N -1.133 119.170 120.400 -0.163 0.000 3.578 278 K HA -0.227 4.094 4.320 0.001 0.000 0.268 278 K C 0.538 177.033 176.600 -0.175 0.000 0.986 278 K CA 1.294 57.502 56.287 -0.133 0.000 1.133 278 K CB -1.484 30.951 32.500 -0.107 0.000 1.317 278 K HN 0.615 nan 8.250 nan 0.000 0.517 279 R N 0.972 121.302 120.500 -0.284 0.000 2.491 279 R HA 0.388 4.729 4.340 0.001 0.000 0.283 279 R C 0.411 176.541 176.300 -0.284 0.000 1.072 279 R CA 0.025 55.901 56.100 -0.374 0.000 1.048 279 R CB 0.382 30.219 30.300 -0.772 0.000 0.983 279 R HN 0.101 nan 8.270 nan 0.000 0.450 280 I N 5.630 126.127 120.570 -0.120 0.000 2.382 280 I HA 0.285 4.456 4.170 0.001 0.000 0.286 280 I C -2.039 174.167 176.117 0.149 0.000 1.002 280 I CA -2.368 58.921 61.300 -0.018 0.000 1.135 280 I CB 1.957 39.969 38.000 0.020 0.000 1.288 280 I HN 0.347 nan 8.210 nan 0.000 0.448 281 P HA 0.262 nan 4.420 nan 0.000 0.282 281 P C -0.605 176.812 177.300 0.195 0.000 1.249 281 P CA -0.545 62.733 63.100 0.296 0.000 0.806 281 P CB 1.779 33.693 31.700 0.356 0.000 0.984 282 K N 0.717 121.222 120.400 0.175 0.000 2.355 282 K HA 0.374 4.695 4.320 0.001 0.000 0.198 282 K C 0.575 177.310 176.600 0.225 0.000 1.039 282 K CA 0.013 56.390 56.287 0.151 0.000 1.075 282 K CB 0.899 33.465 32.500 0.109 0.000 0.870 282 K HN 0.504 nan 8.250 nan 0.000 0.540 283 A N 1.604 124.556 122.820 0.220 0.000 2.386 283 A HA 0.696 5.017 4.320 0.001 0.000 0.311 283 A C -1.331 176.395 177.584 0.237 0.000 1.068 283 A CA -0.678 51.484 52.037 0.209 0.000 0.743 283 A CB 1.342 20.431 19.000 0.147 0.000 1.258 283 A HN 0.209 nan 8.150 nan 0.000 0.429 284 I N 1.295 121.931 120.570 0.109 0.000 2.619 284 I HA 0.608 4.779 4.170 0.001 0.000 0.292 284 I C -1.646 174.327 176.117 -0.240 0.000 1.100 284 I CA -0.526 60.740 61.300 -0.056 0.000 1.043 284 I CB 1.854 39.866 38.000 0.019 0.000 1.239 284 I HN 0.877 nan 8.210 nan 0.000 0.420 285 H N 4.826 123.784 119.070 -0.187 0.000 2.600 285 H HA 0.542 5.099 4.556 0.001 0.000 0.357 285 H C -1.034 174.210 175.328 -0.140 0.000 1.106 285 H CA -0.428 55.548 56.048 -0.120 0.000 1.193 285 H CB 2.411 32.116 29.762 -0.096 0.000 1.594 285 H HN 0.222 nan 8.280 nan 0.000 0.526 286 V N 4.082 123.997 119.914 0.002 0.000 2.394 286 V HA 0.326 4.446 4.120 0.001 0.000 0.282 286 V C -0.375 175.724 176.094 0.009 0.000 1.031 286 V CA -0.618 61.673 62.300 -0.016 0.000 0.881 286 V CB 1.497 33.309 31.823 -0.019 0.000 0.982 286 V HN 0.489 nan 8.190 nan 0.000 0.451 287 V N 4.130 124.043 119.914 -0.002 0.000 2.513 287 V HA 0.873 4.993 4.120 0.001 0.000 0.299 287 V C 0.191 176.278 176.094 -0.011 0.000 1.035 287 V CA -0.441 61.857 62.300 -0.002 0.000 0.889 287 V CB 1.779 33.597 31.823 -0.007 0.000 0.988 287 V HN 0.984 nan 8.190 nan 0.000 0.440 288 A N 4.120 126.932 122.820 -0.013 0.000 2.393 288 A HA 0.841 5.162 4.320 0.001 0.000 0.306 288 A C -1.071 176.499 177.584 -0.023 0.000 1.050 288 A CA -0.540 51.483 52.037 -0.022 0.000 0.724 288 A CB 1.854 20.841 19.000 -0.022 0.000 1.248 288 A HN 0.633 nan 8.150 nan 0.000 0.424 289 V N 3.225 123.121 119.914 -0.029 0.000 2.328 289 V HA 0.421 4.542 4.120 0.001 0.000 0.278 289 V C 0.949 177.024 176.094 -0.030 0.000 1.021 289 V CA -0.021 62.262 62.300 -0.027 0.000 0.838 289 V CB 0.965 32.771 31.823 -0.028 0.000 0.999 289 V HN 1.111 nan 8.190 nan 0.000 0.447 290 T N 1.287 115.827 114.554 -0.024 0.000 2.698 290 T HA 0.132 4.483 4.350 0.001 0.000 0.295 290 T C 1.276 175.964 174.700 -0.021 0.000 1.007 290 T CA 0.208 62.294 62.100 -0.022 0.000 0.980 290 T CB 0.661 69.519 68.868 -0.016 0.000 1.036 290 T HN 0.818 nan 8.240 nan 0.000 0.526 291 E N 0.592 120.781 120.200 -0.018 0.000 2.153 291 E HA -0.180 4.171 4.350 0.001 0.000 0.194 291 E C 0.781 177.376 176.600 -0.008 0.000 0.988 291 E CA 1.329 57.721 56.400 -0.013 0.000 0.811 291 E CB -0.436 29.258 29.700 -0.009 0.000 0.746 291 E HN 0.817 nan 8.360 nan 0.000 0.466 292 D N 1.581 121.975 120.400 -0.009 0.000 2.413 292 D HA 0.022 4.662 4.640 0.001 0.000 0.237 292 D C 0.652 176.947 176.300 -0.008 0.000 1.171 292 D CA -0.236 53.760 54.000 -0.007 0.000 0.839 292 D CB -0.389 40.407 40.800 -0.007 0.000 0.950 292 D HN 0.327 nan 8.370 nan 0.000 0.499 293 L N -1.009 120.208 121.223 -0.010 0.000 4.001 293 L HA -0.269 4.071 4.340 0.001 0.000 0.413 293 L C -0.226 176.637 176.870 -0.013 0.000 1.185 293 L CA 0.502 55.334 54.840 -0.012 0.000 0.963 293 L CB -1.771 40.282 42.059 -0.010 0.000 1.976 293 L HN 0.173 nan 8.230 nan 0.000 0.939 294 D N 0.348 120.740 120.400 -0.013 0.000 2.210 294 D HA 0.544 5.185 4.640 0.001 0.000 0.249 294 D C 0.124 176.415 176.300 -0.015 0.000 1.062 294 D CA -0.309 53.683 54.000 -0.014 0.000 0.891 294 D CB 0.889 41.682 40.800 -0.012 0.000 1.186 294 D HN 0.153 nan 8.370 nan 0.000 0.432 295 I N 3.735 124.296 120.570 -0.015 0.000 2.304 295 I HA 0.245 4.415 4.170 0.001 0.000 0.291 295 I C -0.585 175.524 176.117 -0.013 0.000 1.018 295 I CA -0.759 60.532 61.300 -0.016 0.000 1.260 295 I CB 1.222 39.211 38.000 -0.018 0.000 1.390 295 I HN 0.098 nan 8.210 nan 0.000 0.475 296 V N 5.274 125.182 119.914 -0.011 0.000 2.555 296 V HA 0.640 4.760 4.120 0.001 0.000 0.302 296 V C -0.074 176.019 176.094 -0.000 0.000 1.038 296 V CA -0.446 61.850 62.300 -0.006 0.000 0.887 296 V CB 1.869 33.688 31.823 -0.007 0.000 0.991 296 V HN 0.864 nan 8.190 nan 0.000 0.434 297 S N 4.554 120.260 115.700 0.011 0.000 2.579 297 S HA 0.872 5.343 4.470 0.001 0.000 0.272 297 S C -1.261 173.365 174.600 0.042 0.000 1.141 297 S CA -1.094 57.124 58.200 0.031 0.000 0.843 297 S CB 2.861 66.090 63.200 0.048 0.000 1.122 297 S HN 0.570 nan 8.310 nan 0.000 0.468 298 R N 0.296 120.820 120.500 0.040 0.000 2.604 298 R HA 0.780 5.121 4.340 0.001 0.000 0.281 298 R C -0.269 175.988 176.300 -0.071 0.000 1.020 298 R CA -0.360 55.740 56.100 0.000 0.000 0.899 298 R CB 1.725 32.016 30.300 -0.017 0.000 1.205 298 R HN 1.117 nan 8.270 nan 0.000 0.450 299 G N 0.761 109.444 108.800 -0.194 0.000 2.708 299 G HA2 0.698 4.658 3.960 0.001 0.000 0.289 299 G HA3 0.698 4.658 3.960 0.001 0.000 0.289 299 G C -1.496 173.171 174.900 -0.389 0.000 1.416 299 G CA -0.588 44.194 45.100 -0.529 0.000 0.829 299 G HN 0.367 nan 8.290 nan 0.000 0.480 300 R N -0.672 119.605 120.500 -0.372 0.000 2.698 300 R HA 0.652 4.993 4.340 0.001 0.000 0.275 300 R C -1.370 174.794 176.300 -0.227 0.000 1.001 300 R CA -0.489 55.431 56.100 -0.300 0.000 0.896 300 R CB 2.129 32.213 30.300 -0.359 0.000 1.218 300 R HN 0.526 nan 8.270 nan 0.000 0.462 301 T N 3.741 118.149 114.554 -0.242 0.000 2.797 301 T HA 0.499 4.850 4.350 0.001 0.000 0.279 301 T C -0.989 173.584 174.700 -0.211 0.000 0.991 301 T CA -0.242 61.804 62.100 -0.090 0.000 0.979 301 T CB 0.456 69.297 68.868 -0.044 0.000 0.943 301 T HN 0.247 nan 8.240 nan 0.000 0.444 302 F N 3.521 123.399 119.950 -0.119 0.000 2.483 302 F HA 0.442 4.969 4.527 0.001 0.000 0.329 302 F C -1.358 174.319 175.800 -0.205 0.000 1.064 302 F CA -2.467 55.395 58.000 -0.230 0.000 0.986 302 F CB 1.127 39.835 39.000 -0.488 0.000 1.218 302 F HN 0.328 nan 8.300 nan 0.000 0.484 303 P HA 0.046 nan 4.420 nan 0.000 0.255 303 P C -0.891 176.511 177.300 0.171 0.000 1.427 303 P CA 0.708 63.866 63.100 0.097 0.000 0.863 303 P CB -0.224 31.564 31.700 0.147 0.000 1.444 304 H N -3.818 115.356 119.070 0.172 0.000 2.967 304 H HA 0.422 4.979 4.556 0.001 0.000 0.318 304 H C -0.460 174.927 175.328 0.099 0.000 1.375 304 H CA -0.909 55.207 56.048 0.114 0.000 1.132 304 H CB 0.373 30.188 29.762 0.088 0.000 1.848 304 H HN -0.088 nan 8.280 nan 0.000 0.524 305 G N 0.288 109.212 108.800 0.208 0.000 2.614 305 G HA2 0.391 4.352 3.960 0.001 0.000 0.239 305 G HA3 0.391 4.352 3.960 0.001 0.000 0.239 305 G C -0.147 174.812 174.900 0.099 0.000 1.240 305 G CA -0.604 44.572 45.100 0.126 0.000 0.842 305 G HN 0.493 nan 8.290 nan 0.000 0.584 306 I N 1.393 121.980 120.570 0.028 0.000 2.330 306 I HA 0.195 4.366 4.170 0.001 0.000 0.289 306 I C 0.825 176.984 176.117 0.071 0.000 1.001 306 I CA -0.527 60.746 61.300 -0.045 0.000 1.193 306 I CB 1.528 39.508 38.000 -0.032 0.000 1.345 306 I HN 0.560 nan 8.210 nan 0.000 0.461 307 S N 5.338 121.053 115.700 0.024 0.000 2.614 307 S HA 0.184 4.654 4.470 0.001 0.000 0.265 307 S C 1.086 175.627 174.600 -0.098 0.000 1.303 307 S CA -0.583 57.624 58.200 0.011 0.000 1.000 307 S CB 1.601 64.792 63.200 -0.015 0.000 0.935 307 S HN 0.749 nan 8.310 nan 0.000 0.551 308 K N 0.537 120.742 120.400 -0.325 0.000 2.103 308 K HA -0.185 4.135 4.320 0.001 0.000 0.207 308 K C 1.598 178.133 176.600 -0.110 0.000 1.048 308 K CA 1.877 57.779 56.287 -0.642 0.000 0.930 308 K CB -0.314 31.814 32.500 -0.621 0.000 0.716 308 K HN 0.721 nan 8.250 nan 0.000 0.444 309 E N -0.230 119.946 120.200 -0.040 0.000 2.077 309 E HA -0.126 4.224 4.350 0.001 0.000 0.193 309 E C 1.947 178.587 176.600 0.067 0.000 0.989 309 E CA 1.822 58.239 56.400 0.029 0.000 0.800 309 E CB -0.462 29.219 29.700 -0.032 0.000 0.746 309 E HN 0.253 nan 8.360 nan 0.000 0.452 310 T N 0.465 115.029 114.554 0.017 0.000 2.821 310 T HA -0.111 4.239 4.350 0.001 0.000 0.267 310 T C 1.907 176.646 174.700 0.065 0.000 1.046 310 T CA 1.196 63.303 62.100 0.011 0.000 1.139 310 T CB -0.352 68.452 68.868 -0.106 0.000 0.871 310 T HN 0.293 nan 8.240 nan 0.000 0.454 311 A N 0.495 123.364 122.820 0.081 0.000 1.883 311 A HA -0.112 4.209 4.320 0.001 0.000 0.217 311 A C 2.021 179.695 177.584 0.150 0.000 1.186 311 A CA 1.482 53.631 52.037 0.187 0.000 0.624 311 A CB -1.090 18.082 19.000 0.287 0.000 0.822 311 A HN 0.533 nan 8.150 nan 0.000 0.444 312 Y N 0.148 120.500 120.300 0.086 0.000 2.128 312 Y HA -0.212 4.338 4.550 0.001 0.000 0.284 312 Y C 3.253 179.248 175.900 0.158 0.000 1.154 312 Y CA 1.862 60.020 58.100 0.096 0.000 1.149 312 Y CB -0.558 37.815 38.460 -0.145 0.000 0.976 312 Y HN 0.397 nan 8.280 nan 0.000 0.505 313 S N -0.264 115.593 115.700 0.261 0.000 2.353 313 S HA -0.266 4.204 4.470 0.001 0.000 0.222 313 S C 2.079 176.801 174.600 0.204 0.000 1.035 313 S CA 1.798 60.118 58.200 0.201 0.000 1.025 313 S CB -0.352 62.935 63.200 0.146 0.000 0.902 313 S HN 0.474 nan 8.310 nan 0.000 0.440 314 E N 1.125 121.451 120.200 0.211 0.000 2.106 314 E HA -0.075 4.275 4.350 0.001 0.000 0.192 314 E C 2.247 178.948 176.600 0.169 0.000 0.984 314 E CA 1.505 58.039 56.400 0.224 0.000 0.806 314 E CB -0.440 29.462 29.700 0.337 0.000 0.750 314 E HN 0.712 nan 8.360 nan 0.000 0.458 315 S N -0.541 115.262 115.700 0.171 0.000 2.368 315 S HA -0.165 4.306 4.470 0.001 0.000 0.225 315 S C 2.189 176.857 174.600 0.114 0.000 1.030 315 S CA 1.191 59.465 58.200 0.124 0.000 0.999 315 S CB -0.793 62.491 63.200 0.139 0.000 0.844 315 S HN 0.178 nan 8.310 nan 0.000 0.459 316 V N 2.351 122.368 119.914 0.172 0.000 2.295 316 V HA -0.183 3.937 4.120 0.001 0.000 0.246 316 V C 2.439 178.585 176.094 0.087 0.000 1.049 316 V CA 2.162 64.540 62.300 0.131 0.000 1.024 316 V CB -0.713 31.227 31.823 0.196 0.000 0.648 316 V HN 0.549 nan 8.190 nan 0.000 0.447 317 K N -0.148 120.310 120.400 0.097 0.000 2.032 317 K HA -0.183 4.137 4.320 0.001 0.000 0.209 317 K C 2.093 178.718 176.600 0.042 0.000 1.048 317 K CA 1.985 58.313 56.287 0.068 0.000 0.927 317 K CB -0.468 32.078 32.500 0.077 0.000 0.712 317 K HN 0.435 nan 8.250 nan 0.000 0.441 318 L N 0.798 122.044 121.223 0.039 0.000 2.083 318 L HA -0.174 4.167 4.340 0.001 0.000 0.209 318 L C 2.505 179.380 176.870 0.007 0.000 1.083 318 L CA 0.437 55.284 54.840 0.011 0.000 0.752 318 L CB -0.459 41.599 42.059 -0.002 0.000 0.899 318 L HN 0.160 nan 8.230 nan 0.000 0.433 319 L N -0.206 121.025 121.223 0.013 0.000 2.083 319 L HA -0.221 4.119 4.340 0.001 0.000 0.209 319 L C 2.500 179.373 176.870 0.004 0.000 1.083 319 L CA 1.720 56.561 54.840 0.002 0.000 0.752 319 L CB -0.493 41.562 42.059 -0.008 0.000 0.899 319 L HN 0.241 nan 8.230 nan 0.000 0.433 320 Q N -0.587 119.222 119.800 0.014 0.000 2.079 320 Q HA -0.246 4.094 4.340 0.001 0.000 0.200 320 Q C 2.294 178.299 176.000 0.008 0.000 0.974 320 Q CA 1.797 57.608 55.803 0.014 0.000 0.840 320 Q CB -0.189 28.564 28.738 0.023 0.000 0.898 320 Q HN 0.467 nan 8.270 nan 0.000 0.430 321 K N 0.750 121.154 120.400 0.006 0.000 2.097 321 K HA -0.128 4.192 4.320 0.001 0.000 0.206 321 K C 1.876 178.475 176.600 -0.002 0.000 1.049 321 K CA 0.998 57.285 56.287 0.001 0.000 0.933 321 K CB 0.005 32.502 32.500 -0.004 0.000 0.717 321 K HN 0.163 nan 8.250 nan 0.000 0.442 322 I N 0.682 121.251 120.570 -0.002 0.000 2.252 322 I HA -0.286 3.884 4.170 0.001 0.000 0.245 322 I C 1.925 178.040 176.117 -0.004 0.000 1.102 322 I CA 1.110 62.407 61.300 -0.004 0.000 1.385 322 I CB -0.176 37.820 38.000 -0.006 0.000 1.064 322 I HN 0.162 nan 8.210 nan 0.000 0.414 323 L N 0.192 121.414 121.223 -0.003 0.000 2.217 323 L HA -0.146 4.195 4.340 0.001 0.000 0.211 323 L C 2.622 179.492 176.870 -0.000 0.000 1.107 323 L CA 0.878 55.716 54.840 -0.002 0.000 0.783 323 L CB -0.557 41.502 42.059 -0.000 0.000 0.919 323 L HN 0.284 nan 8.230 nan 0.000 0.442 324 E N 0.504 120.704 120.200 0.001 0.000 2.204 324 E HA -0.178 4.172 4.350 0.001 0.000 0.194 324 E C 1.275 177.874 176.600 -0.001 0.000 0.989 324 E CA 1.064 57.465 56.400 0.001 0.000 0.824 324 E CB 0.403 30.105 29.700 0.002 0.000 0.756 324 E HN 0.504 nan 8.360 nan 0.000 0.477 325 E N 0.757 120.956 120.200 -0.002 0.000 2.928 325 E HA 0.038 4.389 4.350 0.001 0.000 0.352 325 E C 0.002 176.600 176.600 -0.004 0.000 0.523 325 E CA -0.129 56.270 56.400 -0.003 0.000 2.011 325 E CB -0.185 29.512 29.700 -0.004 0.000 1.898 325 E HN 0.033 nan 8.360 nan 0.000 0.516 326 D N 2.125 122.522 120.400 -0.005 0.000 2.662 326 D HA -0.090 4.551 4.640 0.001 0.000 0.237 326 D C 0.507 176.804 176.300 -0.005 0.000 1.154 326 D CA 0.306 54.303 54.000 -0.006 0.000 0.861 326 D CB 0.475 41.271 40.800 -0.007 0.000 1.146 326 D HN 0.327 nan 8.370 nan 0.000 0.518 327 E N 3.414 123.611 120.200 -0.004 0.000 2.476 327 E HA -0.042 4.308 4.350 0.001 0.000 0.191 327 E C 0.243 176.841 176.600 -0.005 0.000 1.064 327 E CA 0.017 56.415 56.400 -0.004 0.000 0.866 327 E CB 0.168 29.866 29.700 -0.002 0.000 0.952 327 E HN 0.371 nan 8.360 nan 0.000 0.492 328 R N 1.459 121.955 120.500 -0.006 0.000 2.641 328 R HA 0.247 4.588 4.340 0.001 0.000 0.269 328 R C 0.359 176.653 176.300 -0.010 0.000 1.074 328 R CA -0.260 55.835 56.100 -0.008 0.000 1.133 328 R CB 0.869 31.164 30.300 -0.009 0.000 1.029 328 R HN -0.010 nan 8.270 nan 0.000 0.488 329 K N 1.891 122.285 120.400 -0.010 0.000 2.295 329 K HA 0.190 4.511 4.320 0.001 0.000 0.270 329 K C 0.120 176.706 176.600 -0.022 0.000 1.011 329 K CA -0.017 56.261 56.287 -0.014 0.000 0.953 329 K CB 0.612 33.105 32.500 -0.011 0.000 0.956 329 K HN 0.375 nan 8.250 nan 0.000 0.477 330 I N 2.567 123.118 120.570 -0.031 0.000 2.353 330 I HA 0.148 4.318 4.170 0.001 0.000 0.293 330 I C 1.525 177.602 176.117 -0.067 0.000 0.992 330 I CA -0.207 61.066 61.300 -0.045 0.000 1.268 330 I CB 1.425 39.395 38.000 -0.049 0.000 1.387 330 I HN 0.693 nan 8.210 nan 0.000 0.478 331 R N 5.378 125.839 120.500 -0.066 0.000 2.103 331 R HA 0.261 4.601 4.340 0.001 0.000 0.212 331 R C 0.319 176.548 176.300 -0.119 0.000 1.107 331 R CA 0.346 56.397 56.100 -0.081 0.000 1.025 331 R CB 0.546 30.816 30.300 -0.050 0.000 0.929 331 R HN 0.553 nan 8.270 nan 0.000 0.456 332 R N 0.079 120.523 120.500 -0.093 0.000 2.740 332 R HA 0.448 4.788 4.340 0.001 0.000 0.282 332 R C -1.378 174.875 176.300 -0.078 0.000 0.969 332 R CA -0.835 55.207 56.100 -0.096 0.000 0.918 332 R CB 2.172 32.438 30.300 -0.057 0.000 1.175 332 R HN 0.044 nan 8.270 nan 0.000 0.464 333 I N 0.050 120.576 120.570 -0.072 0.000 2.802 333 I HA 0.738 4.909 4.170 0.001 0.000 0.298 333 I C -0.726 175.391 176.117 0.000 0.000 1.176 333 I CA -0.118 61.160 61.300 -0.037 0.000 1.025 333 I CB 2.449 40.423 38.000 -0.043 0.000 1.243 333 I HN 0.760 nan 8.210 nan 0.000 0.424 334 G N 4.546 113.348 108.800 0.004 0.000 2.430 334 G HA2 0.627 4.588 3.960 0.001 0.000 0.300 334 G HA3 0.627 4.588 3.960 0.001 0.000 0.300 334 G C -1.823 173.073 174.900 -0.005 0.000 1.330 334 G CA 0.023 45.135 45.100 0.020 0.000 0.813 334 G HN 1.259 nan 8.290 nan 0.000 0.487 335 V N -2.695 117.210 119.914 -0.015 0.000 3.130 335 V HA 0.966 5.087 4.120 0.001 0.000 0.310 335 V C -0.616 175.402 176.094 -0.126 0.000 1.158 335 V CA -1.243 60.992 62.300 -0.108 0.000 1.029 335 V CB 2.095 33.802 31.823 -0.193 0.000 1.057 335 V HN 1.096 nan 8.190 nan 0.000 0.436 336 R N 1.150 121.509 120.500 -0.235 0.000 2.564 336 R HA 0.661 5.002 4.340 0.001 0.000 0.284 336 R C -2.289 173.850 176.300 -0.269 0.000 1.031 336 R CA -0.503 55.512 56.100 -0.142 0.000 0.904 336 R CB 1.918 32.185 30.300 -0.056 0.000 1.199 336 R HN 0.733 nan 8.270 nan 0.000 0.443 337 F N 2.061 122.080 119.950 0.114 0.000 2.443 337 F HA 0.515 5.042 4.527 0.001 0.000 0.335 337 F C 0.495 176.321 175.800 0.045 0.000 1.104 337 F CA -0.046 58.027 58.000 0.122 0.000 1.013 337 F CB 2.218 41.291 39.000 0.122 0.000 1.136 337 F HN 0.639 nan 8.300 nan 0.000 0.470 338 S N 0.457 116.221 115.700 0.107 0.000 2.819 338 S HA 0.578 5.048 4.470 0.001 0.000 0.299 338 S C -0.871 173.532 174.600 -0.329 0.000 1.192 338 S CA -1.282 56.721 58.200 -0.328 0.000 0.847 338 S CB 1.583 64.657 63.200 -0.210 0.000 1.224 338 S HN 0.599 nan 8.310 nan 0.000 0.537 339 K N 0.398 120.530 120.400 -0.447 0.000 3.244 339 K HA -0.128 4.193 4.320 0.001 0.000 0.270 339 K C -1.050 175.501 176.600 -0.081 0.000 1.016 339 K CA 0.259 56.421 56.287 -0.209 0.000 0.754 339 K CB -2.005 30.469 32.500 -0.044 0.000 1.326 339 K HN 0.421 nan 8.250 nan 0.000 0.465 340 F N 0.712 120.689 119.950 0.044 0.000 2.626 340 F HA 0.025 4.553 4.527 0.001 0.000 0.354 340 F C 1.915 177.730 175.800 0.024 0.000 1.168 340 F CA -0.387 57.627 58.000 0.024 0.000 1.368 340 F CB 0.084 39.088 39.000 0.006 0.000 1.092 340 F HN 0.038 nan 8.300 nan 0.000 0.612 341 I N 0.000 120.708 120.570 0.229 0.000 2.984 341 I HA 0.000 4.171 4.170 0.001 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