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 1rys_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 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 I N 2.092 122.704 120.570 0.070 0.000 2.418 2 I HA 0.623 4.793 4.170 -0.000 0.000 0.287 2 I C -1.046 175.171 176.117 0.167 0.000 1.008 2 I CA -1.122 60.257 61.300 0.131 0.000 1.104 2 I CB 2.127 40.172 38.000 0.074 0.000 1.264 2 I HN 0.445 nan 8.210 nan 0.000 0.438 3 V N 7.152 127.200 119.914 0.222 0.000 2.513 3 V HA 0.453 4.573 4.120 -0.000 0.000 0.299 3 V C -0.371 175.872 176.094 0.249 0.000 1.035 3 V CA -0.657 61.782 62.300 0.232 0.000 0.889 3 V CB 2.296 34.269 31.823 0.250 0.000 0.988 3 V HN 0.501 nan 8.190 nan 0.000 0.440 4 L N 5.391 126.752 121.223 0.230 0.000 2.343 4 L HA 0.636 4.976 4.340 -0.000 0.000 0.278 4 L C -1.265 175.731 176.870 0.209 0.000 0.996 4 L CA -0.444 54.507 54.840 0.184 0.000 0.831 4 L CB 1.228 43.348 42.059 0.102 0.000 1.232 4 L HN 0.643 nan 8.230 nan 0.000 0.413 5 F N 5.866 125.825 119.950 0.015 0.000 2.443 5 F HA 0.687 5.214 4.527 -0.001 0.000 0.335 5 F C -1.036 174.666 175.800 -0.164 0.000 1.104 5 F CA -0.562 57.352 58.000 -0.145 0.000 1.013 5 F CB 1.551 40.442 39.000 -0.181 0.000 1.136 5 F HN 0.107 nan 8.300 nan 0.000 0.470 6 V N 5.349 124.719 119.914 -0.907 0.000 2.495 6 V HA 0.342 4.462 4.120 -0.000 0.000 0.298 6 V C -1.102 174.303 176.094 -1.150 0.000 1.031 6 V CA -0.714 61.151 62.300 -0.725 0.000 0.871 6 V CB 1.573 33.206 31.823 -0.317 0.000 0.988 6 V HN 0.699 nan 8.190 nan 0.000 0.432 7 D N 3.942 123.891 120.400 -0.752 0.000 2.505 7 D HA 0.373 5.012 4.640 -0.000 0.000 0.250 7 D C -0.835 175.344 176.300 -0.201 0.000 1.164 7 D CA -0.439 53.184 54.000 -0.628 0.000 0.870 7 D CB 1.180 41.761 40.800 -0.364 0.000 1.160 7 D HN 0.155 nan 8.370 nan 0.000 0.549 8 F N 1.854 121.601 119.950 -0.338 0.000 2.538 8 F HA 0.174 4.700 4.527 -0.001 0.000 0.371 8 F C 1.248 176.987 175.800 -0.103 0.000 1.087 8 F CA -0.702 57.143 58.000 -0.259 0.000 1.250 8 F CB 0.127 38.829 39.000 -0.497 0.000 1.110 8 F HN 0.131 nan 8.300 nan 0.000 0.570 9 D N 3.255 123.734 120.400 0.132 0.000 2.390 9 D HA 0.010 4.649 4.640 -0.000 0.000 0.249 9 D C 0.490 176.816 176.300 0.042 0.000 1.144 9 D CA 0.017 54.122 54.000 0.175 0.000 0.880 9 D CB 0.164 41.105 40.800 0.235 0.000 1.182 9 D HN 0.662 nan 8.370 nan 0.000 0.451 10 Y N 0.142 120.562 120.300 0.200 0.000 2.933 10 Y HA -0.363 4.187 4.550 -0.000 0.000 0.217 10 Y C 0.787 176.734 175.900 0.078 0.000 1.119 10 Y CA -0.392 57.757 58.100 0.082 0.000 0.949 10 Y CB -2.337 36.173 38.460 0.083 0.000 1.159 10 Y HN 0.291 nan 8.280 nan 0.000 0.511 11 F N 1.328 121.167 119.950 -0.186 0.000 2.045 11 F HA -0.349 4.178 4.527 -0.000 0.000 0.297 11 F C 2.171 177.873 175.800 -0.162 0.000 1.114 11 F CA 2.220 60.113 58.000 -0.178 0.000 1.207 11 F CB -0.766 38.217 39.000 -0.028 0.000 0.964 11 F HN 0.376 nan 8.300 nan 0.000 0.486 12 Y N 0.112 120.096 120.300 -0.527 0.000 2.128 12 Y HA -0.147 4.403 4.550 -0.001 0.000 0.284 12 Y C 2.674 178.158 175.900 -0.692 0.000 1.154 12 Y CA 0.806 58.271 58.100 -1.059 0.000 1.149 12 Y CB -1.871 36.093 38.460 -0.826 0.000 0.976 12 Y HN 0.168 nan 8.280 nan 0.000 0.505 13 A N -0.418 122.332 122.820 -0.116 0.000 1.969 13 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 13 A C 2.288 179.880 177.584 0.013 0.000 1.169 13 A CA 1.478 53.531 52.037 0.028 0.000 0.635 13 A CB -0.711 18.410 19.000 0.203 0.000 0.810 13 A HN 0.519 nan 8.150 nan 0.000 0.445 14 Q N -0.258 119.413 119.800 -0.216 0.000 2.079 14 Q HA -0.110 4.229 4.340 -0.000 0.000 0.200 14 Q C 1.974 177.840 176.000 -0.224 0.000 0.974 14 Q CA 1.671 57.265 55.803 -0.348 0.000 0.840 14 Q CB -0.156 28.106 28.738 -0.793 0.000 0.898 14 Q HN 0.451 nan 8.270 nan 0.000 0.430 15 V N 1.482 121.187 119.914 -0.349 0.000 2.332 15 V HA -0.241 3.878 4.120 -0.000 0.000 0.248 15 V C 2.130 178.182 176.094 -0.069 0.000 1.055 15 V CA 1.821 63.975 62.300 -0.244 0.000 1.038 15 V CB -0.504 31.119 31.823 -0.335 0.000 0.651 15 V HN 0.357 nan 8.190 nan 0.000 0.450 16 E N 0.083 120.261 120.200 -0.037 0.000 2.153 16 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 16 E C 2.176 178.794 176.600 0.030 0.000 0.988 16 E CA 1.100 57.524 56.400 0.041 0.000 0.811 16 E CB -0.143 29.597 29.700 0.065 0.000 0.746 16 E HN 0.729 nan 8.360 nan 0.000 0.466 17 E N 0.375 120.590 120.200 0.026 0.000 2.107 17 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 17 E C 2.231 178.845 176.600 0.023 0.000 0.982 17 E CA 0.702 57.129 56.400 0.045 0.000 0.809 17 E CB 0.091 29.846 29.700 0.091 0.000 0.756 17 E HN 0.019 nan 8.360 nan 0.000 0.459 18 V N 1.202 121.115 119.914 -0.002 0.000 2.358 18 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 18 V C 2.064 178.160 176.094 0.003 0.000 1.047 18 V CA 1.260 63.557 62.300 -0.006 0.000 1.035 18 V CB -0.238 31.569 31.823 -0.027 0.000 0.658 18 V HN 0.193 nan 8.190 nan 0.000 0.452 19 L N 0.074 121.302 121.223 0.008 0.000 2.376 19 L HA 0.105 4.445 4.340 -0.000 0.000 0.219 19 L C 1.054 177.934 176.870 0.017 0.000 1.133 19 L CA 1.309 56.157 54.840 0.013 0.000 0.816 19 L CB -0.490 41.581 42.059 0.020 0.000 0.933 19 L HN 0.383 nan 8.230 nan 0.000 0.449 20 N N -1.312 117.401 118.700 0.021 0.000 2.725 20 N HA 0.195 4.935 4.740 -0.000 0.000 0.248 20 N C -2.166 173.359 175.510 0.025 0.000 1.402 20 N CA -1.534 51.530 53.050 0.023 0.000 0.766 20 N CB 1.092 39.596 38.487 0.028 0.000 1.223 20 N HN -0.198 nan 8.380 nan 0.000 0.515 21 P HA -0.175 nan 4.420 nan 0.000 0.217 21 P C 1.189 178.504 177.300 0.026 0.000 1.148 21 P CA 1.403 64.517 63.100 0.024 0.000 0.834 21 P CB 0.216 31.927 31.700 0.018 0.000 0.783 22 S N -1.655 114.059 115.700 0.024 0.000 2.547 22 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 22 S C 1.687 176.303 174.600 0.026 0.000 0.980 22 S CA 0.619 58.833 58.200 0.023 0.000 0.941 22 S CB -1.352 61.860 63.200 0.020 0.000 0.763 22 S HN 0.127 nan 8.310 nan 0.000 0.532 23 L N 0.202 121.444 121.223 0.031 0.000 2.313 23 L HA 0.194 4.534 4.340 -0.000 0.000 0.214 23 L C 1.397 178.290 176.870 0.039 0.000 1.119 23 L CA 0.310 55.170 54.840 0.033 0.000 0.809 23 L CB -0.310 41.772 42.059 0.038 0.000 0.933 23 L HN 0.247 nan 8.230 nan 0.000 0.449 24 K N 0.448 120.875 120.400 0.045 0.000 2.484 24 K HA 0.110 4.429 4.320 -0.000 0.000 0.280 24 K C 1.120 177.743 176.600 0.037 0.000 1.013 24 K CA 0.951 57.270 56.287 0.052 0.000 1.029 24 K CB 0.339 32.870 32.500 0.053 0.000 0.902 24 K HN 0.223 nan 8.250 nan 0.000 0.481 25 G N 2.968 111.788 108.800 0.034 0.000 2.225 25 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 25 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 25 G C -0.271 174.644 174.900 0.025 0.000 0.988 25 G CA 0.277 45.392 45.100 0.024 0.000 0.625 25 G HN 0.568 nan 8.290 nan 0.000 0.527 26 K N 1.651 122.064 120.400 0.022 0.000 2.098 26 K HA 0.522 4.841 4.320 -0.000 0.000 0.258 26 K C -2.535 174.067 176.600 0.004 0.000 0.973 26 K CA -1.969 54.329 56.287 0.017 0.000 0.898 26 K CB 1.877 34.384 32.500 0.013 0.000 1.057 26 K HN 0.019 nan 8.250 nan 0.000 0.447 27 P HA 0.058 nan 4.420 nan 0.000 0.276 27 P C -0.810 176.437 177.300 -0.088 0.000 1.243 27 P CA -0.175 62.909 63.100 -0.028 0.000 0.768 27 P CB 0.723 32.424 31.700 0.001 0.000 0.856 28 V N 4.955 124.815 119.914 -0.091 0.000 2.487 28 V HA 0.318 4.438 4.120 -0.000 0.000 0.298 28 V C 0.086 176.101 176.094 -0.131 0.000 1.028 28 V CA -0.688 61.551 62.300 -0.101 0.000 0.860 28 V CB 2.387 34.204 31.823 -0.011 0.000 0.991 28 V HN 0.248 nan 8.190 nan 0.000 0.427 29 V N 5.342 125.129 119.914 -0.212 0.000 2.409 29 V HA 0.413 4.533 4.120 -0.000 0.000 0.290 29 V C -0.194 175.874 176.094 -0.043 0.000 1.017 29 V CA -0.686 61.511 62.300 -0.172 0.000 0.841 29 V CB 1.819 33.428 31.823 -0.358 0.000 1.003 29 V HN 0.586 nan 8.190 nan 0.000 0.426 30 V N 4.095 124.022 119.914 0.022 0.000 2.461 30 V HA 0.344 4.464 4.120 -0.000 0.000 0.275 30 V C 0.180 176.309 176.094 0.059 0.000 1.047 30 V CA -0.112 62.240 62.300 0.086 0.000 0.955 30 V CB 1.110 33.012 31.823 0.131 0.000 0.988 30 V HN 1.011 nan 8.190 nan 0.000 0.471 31 C N 4.373 123.684 119.300 0.019 0.000 2.529 31 C HA 0.670 5.129 4.460 -0.000 0.000 0.329 31 C C 0.192 175.049 174.990 -0.222 0.000 1.194 31 C CA -0.836 58.064 59.018 -0.197 0.000 1.779 31 C CB 1.654 29.063 27.740 -0.551 0.000 2.322 31 C HN 0.584 nan 8.230 nan 0.000 0.500 32 V N 2.782 122.541 119.914 -0.257 0.000 2.257 32 V HA 0.283 4.403 4.120 -0.000 0.000 0.269 32 V C -0.539 175.436 176.094 -0.197 0.000 1.040 32 V CA -0.071 62.161 62.300 -0.114 0.000 0.813 32 V CB -0.450 31.361 31.823 -0.021 0.000 1.065 32 V HN 0.678 nan 8.190 nan 0.000 0.457 33 F N 2.717 122.670 119.950 0.005 0.000 2.495 33 F HA 0.206 4.733 4.527 -0.001 0.000 0.365 33 F C 1.696 177.468 175.800 -0.048 0.000 1.090 33 F CA 0.284 58.261 58.000 -0.038 0.000 1.235 33 F CB 1.463 40.443 39.000 -0.034 0.000 1.119 33 F HN 0.548 nan 8.300 nan 0.000 0.562 34 S N 0.857 116.598 115.700 0.067 0.000 2.503 34 S HA 0.302 4.772 4.470 -0.000 0.000 0.215 34 S C 1.547 176.150 174.600 0.005 0.000 1.003 34 S CA 0.224 58.431 58.200 0.012 0.000 0.910 34 S CB 0.213 63.385 63.200 -0.048 0.000 0.790 34 S HN 1.255 nan 8.310 nan 0.000 0.514 35 G N 1.846 110.636 108.800 -0.016 0.000 2.141 35 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 35 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 35 G C 0.863 175.749 174.900 -0.023 0.000 0.982 35 G CA 0.316 45.408 45.100 -0.013 0.000 0.662 35 G HN 0.511 nan 8.290 nan 0.000 0.527 36 R N -0.900 119.543 120.500 -0.095 0.000 2.210 36 R HA 0.433 4.773 4.340 -0.000 0.000 0.203 36 R C 0.879 177.276 176.300 0.163 0.000 1.010 36 R CA 1.479 57.592 56.100 0.021 0.000 1.008 36 R CB 0.071 30.411 30.300 0.067 0.000 0.923 36 R HN 0.936 nan 8.270 nan 0.000 0.469 37 F N -2.553 117.424 119.950 0.046 0.000 2.944 37 F HA 0.199 4.726 4.527 -0.000 0.000 0.324 37 F C -1.271 174.557 175.800 0.046 0.000 1.151 37 F CA -1.806 56.215 58.000 0.035 0.000 0.883 37 F CB 0.743 39.759 39.000 0.026 0.000 1.341 37 F HN -0.297 nan 8.300 nan 0.000 0.456 38 E N 1.491 121.876 120.200 0.309 0.000 2.729 38 E HA 0.114 4.464 4.350 -0.000 0.000 0.246 38 E C -0.334 176.370 176.600 0.174 0.000 0.984 38 E CA 1.413 57.921 56.400 0.180 0.000 0.951 38 E CB -0.292 29.505 29.700 0.163 0.000 0.914 38 E HN 0.647 nan 8.360 nan 0.000 0.509 39 D N 2.120 122.571 120.400 0.086 0.000 3.041 39 D HA -0.186 4.454 4.640 -0.000 0.000 0.220 39 D C -0.552 175.713 176.300 -0.058 0.000 1.157 39 D CA 1.308 55.397 54.000 0.148 0.000 0.876 39 D CB -1.679 39.198 40.800 0.128 0.000 1.107 39 D HN 0.496 nan 8.370 nan 0.000 0.422 40 S N -0.624 114.796 115.700 -0.467 0.000 2.576 40 S HA 0.592 5.062 4.470 -0.000 0.000 0.276 40 S C 0.880 175.297 174.600 -0.304 0.000 1.339 40 S CA 0.628 58.322 58.200 -0.842 0.000 1.039 40 S CB 2.317 64.572 63.200 -1.575 0.000 0.902 40 S HN 1.089 nan 8.310 nan 0.000 0.516 41 G N 0.560 109.230 108.800 -0.216 0.000 2.353 41 G HA2 0.517 4.477 3.960 -0.000 0.000 0.615 41 G HA3 0.517 4.477 3.960 -0.000 0.000 0.615 41 G C -0.676 174.145 174.900 -0.131 0.000 1.280 41 G CA -0.301 44.707 45.100 -0.153 0.000 1.000 41 G HN 1.760 nan 8.290 nan 0.000 0.516 42 A N -1.461 121.280 122.820 -0.131 0.000 2.435 42 A HA 0.917 5.237 4.320 -0.000 0.000 0.296 42 A C -0.163 177.357 177.584 -0.106 0.000 1.147 42 A CA -0.135 51.849 52.037 -0.089 0.000 0.775 42 A CB 1.670 20.646 19.000 -0.039 0.000 1.340 42 A HN 1.911 nan 8.150 nan 0.000 0.427 43 V N 1.233 121.116 119.914 -0.052 0.000 2.530 43 V HA 0.390 4.509 4.120 -0.000 0.000 0.282 43 V C 1.357 177.448 176.094 -0.006 0.000 1.048 43 V CA 0.717 62.999 62.300 -0.029 0.000 0.997 43 V CB 0.819 32.642 31.823 0.001 0.000 0.987 43 V HN 1.160 nan 8.190 nan 0.000 0.477 44 A N 4.053 126.889 122.820 0.027 0.000 1.887 44 A HA 0.284 4.603 4.320 -0.000 0.000 0.212 44 A C 1.062 178.671 177.584 0.042 0.000 1.198 44 A CA 1.260 53.348 52.037 0.085 0.000 0.628 44 A CB 0.258 19.388 19.000 0.217 0.000 0.847 44 A HN 0.749 nan 8.150 nan 0.000 0.449 45 T N -2.639 111.935 114.554 0.033 0.000 2.827 45 T HA 0.550 4.900 4.350 -0.000 0.000 0.328 45 T C -1.770 172.917 174.700 -0.022 0.000 1.598 45 T CA 0.152 62.237 62.100 -0.026 0.000 1.043 45 T CB 1.350 70.167 68.868 -0.084 0.000 1.447 45 T HN 1.106 nan 8.240 nan 0.000 0.491 46 A N 2.730 125.511 122.820 -0.065 0.000 2.454 46 A HA 0.830 5.150 4.320 -0.000 0.000 0.302 46 A C -0.226 177.279 177.584 -0.131 0.000 1.079 46 A CA -0.883 51.103 52.037 -0.084 0.000 0.731 46 A CB 1.273 20.209 19.000 -0.107 0.000 1.299 46 A HN 0.952 nan 8.150 nan 0.000 0.413 47 N N -0.281 118.339 118.700 -0.133 0.000 2.327 47 N HA 0.147 4.887 4.740 -0.000 0.000 0.257 47 N C 0.234 175.493 175.510 -0.420 0.000 1.281 47 N CA 0.024 52.859 53.050 -0.357 0.000 0.942 47 N CB -0.185 38.121 38.487 -0.301 0.000 1.199 47 N HN 0.550 nan 8.380 nan 0.000 0.532 48 Y N -0.961 119.021 120.300 -0.530 0.000 2.352 48 Y HA -0.057 4.493 4.550 -0.000 0.000 0.292 48 Y C 1.917 177.691 175.900 -0.211 0.000 1.136 48 Y CA 1.195 59.109 58.100 -0.310 0.000 1.227 48 Y CB -0.241 38.037 38.460 -0.303 0.000 0.991 48 Y HN 0.585 nan 8.280 nan 0.000 0.545 49 E N -0.202 119.959 120.200 -0.064 0.000 2.153 49 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 49 E C 2.250 178.869 176.600 0.032 0.000 0.988 49 E CA 1.238 57.630 56.400 -0.014 0.000 0.811 49 E CB -0.276 29.429 29.700 0.009 0.000 0.746 49 E HN 0.450 nan 8.360 nan 0.000 0.466 50 A N 0.410 123.215 122.820 -0.025 0.000 1.911 50 A HA -0.006 4.314 4.320 -0.000 0.000 0.212 50 A C 1.930 179.511 177.584 -0.005 0.000 1.189 50 A CA 0.632 52.683 52.037 0.023 0.000 0.639 50 A CB -0.081 18.885 19.000 -0.057 0.000 0.839 50 A HN 0.033 nan 8.150 nan 0.000 0.449 51 R N 0.116 120.539 120.500 -0.129 0.000 2.120 51 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 51 R C 1.964 178.178 176.300 -0.144 0.000 1.123 51 R CA 1.282 57.286 56.100 -0.160 0.000 0.975 51 R CB -0.256 29.856 30.300 -0.312 0.000 0.866 51 R HN 0.426 nan 8.270 nan 0.000 0.446 52 K N -0.107 120.169 120.400 -0.206 0.000 2.160 52 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 52 K C 0.885 177.177 176.600 -0.514 0.000 1.047 52 K CA 1.344 57.397 56.287 -0.390 0.000 0.930 52 K CB -0.019 32.111 32.500 -0.616 0.000 0.720 52 K HN 0.132 nan 8.250 nan 0.000 0.450 53 F N -0.890 119.045 119.950 -0.025 0.000 2.664 53 F HA 0.212 4.739 4.527 0.000 0.000 0.303 53 F C 1.334 177.126 175.800 -0.013 0.000 1.092 53 F CA 0.349 58.341 58.000 -0.014 0.000 1.305 53 F CB 1.019 40.014 39.000 -0.008 0.000 1.054 53 F HN 0.148 nan 8.300 nan 0.000 0.565 54 G N -0.114 108.731 108.800 0.076 0.000 2.176 54 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.232 54 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.232 54 G C -0.016 174.910 174.900 0.043 0.000 0.986 54 G CA -0.057 45.074 45.100 0.050 0.000 0.643 54 G HN 0.079 nan 8.290 nan 0.000 0.522 55 V N 2.945 122.893 119.914 0.057 0.000 2.372 55 V HA 0.551 4.671 4.120 -0.000 0.000 0.261 55 V C 0.621 176.704 176.094 -0.017 0.000 1.055 55 V CA 0.923 63.246 62.300 0.039 0.000 0.930 55 V CB 0.619 32.478 31.823 0.059 0.000 1.031 55 V HN 0.723 nan 8.190 nan 0.000 0.479 56 K N 3.899 124.286 120.400 -0.021 0.000 2.430 56 K HA 0.880 5.200 4.320 -0.000 0.000 0.268 56 K C -0.428 176.150 176.600 -0.037 0.000 1.043 56 K CA -0.941 55.313 56.287 -0.055 0.000 0.899 56 K CB 1.756 34.214 32.500 -0.070 0.000 1.472 56 K HN 0.439 nan 8.250 nan 0.000 0.451 57 A N 0.078 122.868 122.820 -0.051 0.000 2.566 57 A HA 0.379 4.698 4.320 -0.000 0.000 0.245 57 A C 1.235 178.807 177.584 -0.021 0.000 1.056 57 A CA 1.310 53.326 52.037 -0.034 0.000 0.757 57 A CB -1.444 17.528 19.000 -0.046 0.000 0.979 57 A HN 1.438 nan 8.150 nan 0.000 0.508 58 G N 1.426 110.219 108.800 -0.011 0.000 2.254 58 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.225 58 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.225 58 G C 0.445 175.344 174.900 -0.002 0.000 1.003 58 G CA 0.172 45.269 45.100 -0.006 0.000 0.622 58 G HN 1.977 nan 8.290 nan 0.000 0.507 59 I N 0.200 120.771 120.570 0.001 0.000 2.581 59 I HA 0.651 4.820 4.170 -0.000 0.000 0.288 59 I C -2.254 173.869 176.117 0.011 0.000 1.047 59 I CA -2.313 58.994 61.300 0.011 0.000 1.374 59 I CB 1.027 39.039 38.000 0.021 0.000 1.423 59 I HN -0.103 nan 8.210 nan 0.000 0.549 60 P HA 0.159 nan 4.420 nan 0.000 0.265 60 P C 0.704 178.012 177.300 0.013 0.000 1.193 60 P CA 0.101 63.211 63.100 0.017 0.000 0.765 60 P CB 0.690 32.418 31.700 0.045 0.000 0.823 61 I N 2.496 123.051 120.570 -0.024 0.000 2.194 61 I HA -0.264 3.906 4.170 -0.000 0.000 0.246 61 I C 2.137 178.242 176.117 -0.019 0.000 1.093 61 I CA 1.474 62.751 61.300 -0.037 0.000 1.355 61 I CB -0.379 37.544 38.000 -0.128 0.000 1.046 61 I HN 0.197 nan 8.210 nan 0.000 0.413 62 V N 0.574 120.502 119.914 0.023 0.000 2.392 62 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 62 V C 2.524 178.634 176.094 0.026 0.000 1.059 62 V CA 1.784 64.108 62.300 0.041 0.000 1.051 62 V CB -0.565 31.326 31.823 0.112 0.000 0.658 62 V HN 0.414 nan 8.190 nan 0.000 0.455 63 E N 0.184 120.407 120.200 0.038 0.000 2.047 63 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 63 E C 2.415 179.047 176.600 0.052 0.000 0.987 63 E CA 1.444 57.867 56.400 0.039 0.000 0.799 63 E CB -0.715 29.009 29.700 0.040 0.000 0.752 63 E HN 0.547 nan 8.360 nan 0.000 0.449 64 A N 1.967 124.831 122.820 0.074 0.000 1.903 64 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 64 A C 2.078 179.759 177.584 0.162 0.000 1.191 64 A CA 2.044 54.166 52.037 0.142 0.000 0.638 64 A CB -0.525 18.616 19.000 0.235 0.000 0.823 64 A HN 0.154 nan 8.150 nan 0.000 0.451 65 K N -0.561 119.871 120.400 0.054 0.000 2.280 65 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 65 K C 1.883 178.495 176.600 0.020 0.000 1.047 65 K CA 1.338 57.614 56.287 -0.018 0.000 0.942 65 K CB -0.094 32.277 32.500 -0.215 0.000 0.739 65 K HN 0.473 nan 8.250 nan 0.000 0.457 66 K N 0.355 120.770 120.400 0.024 0.000 2.167 66 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 66 K C 1.899 178.512 176.600 0.022 0.000 1.052 66 K CA 0.743 57.041 56.287 0.018 0.000 0.956 66 K CB 0.160 32.671 32.500 0.017 0.000 0.735 66 K HN 0.087 nan 8.250 nan 0.000 0.451 67 I N 0.382 120.977 120.570 0.042 0.000 2.296 67 I HA -0.113 4.057 4.170 -0.000 0.000 0.242 67 I C 0.734 176.853 176.117 0.003 0.000 1.087 67 I CA 0.883 62.203 61.300 0.033 0.000 1.393 67 I CB 0.284 38.324 38.000 0.068 0.000 1.093 67 I HN -0.017 nan 8.210 nan 0.000 0.421 68 L N 2.449 123.709 121.223 0.061 0.000 2.495 68 L HA 0.265 4.605 4.340 -0.000 0.000 0.248 68 L C -1.687 175.278 176.870 0.158 0.000 1.229 68 L CA -1.149 53.720 54.840 0.048 0.000 0.942 68 L CB 1.153 43.239 42.059 0.045 0.000 1.242 68 L HN -0.077 nan 8.230 nan 0.000 0.484 69 P HA -0.116 nan 4.420 nan 0.000 0.220 69 P C 0.357 177.747 177.300 0.149 0.000 1.148 69 P CA 1.132 64.291 63.100 0.097 0.000 0.803 69 P CB 0.337 32.055 31.700 0.030 0.000 0.782 70 N N -0.287 118.480 118.700 0.111 0.000 2.279 70 N HA 0.213 4.953 4.740 -0.000 0.000 0.226 70 N C 0.607 176.176 175.510 0.098 0.000 1.126 70 N CA -0.080 53.028 53.050 0.097 0.000 0.846 70 N CB 0.375 38.884 38.487 0.036 0.000 1.050 70 N HN 0.134 nan 8.380 nan 0.000 0.502 71 A N 0.224 123.128 122.820 0.141 0.000 2.272 71 A HA 0.455 4.774 4.320 -0.000 0.000 0.275 71 A C 0.329 177.863 177.584 -0.084 0.000 1.096 71 A CA -0.340 51.663 52.037 -0.058 0.000 0.822 71 A CB 0.677 19.511 19.000 -0.276 0.000 1.088 71 A HN 0.012 nan 8.150 nan 0.000 0.495 72 V N 1.309 121.117 119.914 -0.178 0.000 2.385 72 V HA 0.214 4.334 4.120 -0.000 0.000 0.269 72 V C -1.045 174.913 176.094 -0.226 0.000 1.043 72 V CA 0.127 62.383 62.300 -0.073 0.000 0.906 72 V CB -0.364 31.443 31.823 -0.026 0.000 0.995 72 V HN 0.638 nan 8.190 nan 0.000 0.467 73 Y N 5.608 125.959 120.300 0.084 0.000 2.331 73 Y HA 0.666 5.216 4.550 -0.000 0.000 0.338 73 Y C 0.070 176.062 175.900 0.153 0.000 0.976 73 Y CA -0.485 57.685 58.100 0.116 0.000 1.137 73 Y CB 1.373 39.921 38.460 0.145 0.000 1.172 73 Y HN 0.441 nan 8.280 nan 0.000 0.478 74 L N 6.324 127.693 121.223 0.243 0.000 2.381 74 L HA 0.581 4.921 4.340 -0.000 0.000 0.268 74 L C -2.467 174.582 176.870 0.298 0.000 0.997 74 L CA -2.360 52.619 54.840 0.233 0.000 0.818 74 L CB 2.571 44.721 42.059 0.151 0.000 1.310 74 L HN 0.382 nan 8.230 nan 0.000 0.416 75 P HA 0.079 nan 4.420 nan 0.000 0.275 75 P C -0.774 176.657 177.300 0.218 0.000 1.228 75 P CA -0.521 62.800 63.100 0.369 0.000 0.786 75 P CB 1.117 32.983 31.700 0.277 0.000 0.927 76 M N 3.466 123.179 119.600 0.188 0.000 2.246 76 M HA 0.056 4.536 4.480 -0.000 0.000 0.350 76 M C 0.412 176.703 176.300 -0.016 0.000 1.406 76 M CA 0.445 55.838 55.300 0.155 0.000 1.089 76 M CB 0.012 32.688 32.600 0.127 0.000 1.782 76 M HN 0.248 nan 8.290 nan 0.000 0.457 77 R N 3.855 124.190 120.500 -0.275 0.000 2.664 77 R HA 0.111 4.451 4.340 -0.000 0.000 0.281 77 R C 0.519 176.150 176.300 -1.115 0.000 1.383 77 R CA -0.400 55.361 56.100 -0.564 0.000 1.563 77 R CB 0.576 30.575 30.300 -0.502 0.000 1.131 77 R HN 0.615 nan 8.270 nan 0.000 0.599 78 K N 1.461 121.505 120.400 -0.593 0.000 2.113 78 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 78 K C 1.435 177.844 176.600 -0.318 0.000 1.047 78 K CA 1.673 57.712 56.287 -0.415 0.000 0.928 78 K CB 0.313 32.737 32.500 -0.127 0.000 0.716 78 K HN 0.310 nan 8.250 nan 0.000 0.446 79 E N -0.032 120.017 120.200 -0.251 0.000 2.085 79 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 79 E C 2.102 178.612 176.600 -0.150 0.000 0.994 79 E CA 1.486 57.810 56.400 -0.127 0.000 0.801 79 E CB -0.367 29.286 29.700 -0.079 0.000 0.743 79 E HN 0.178 nan 8.360 nan 0.000 0.453 80 V N 1.205 120.934 119.914 -0.307 0.000 2.295 80 V HA -0.265 3.854 4.120 -0.000 0.000 0.246 80 V C 2.259 178.296 176.094 -0.094 0.000 1.049 80 V CA 1.805 63.968 62.300 -0.229 0.000 1.024 80 V CB -0.835 30.802 31.823 -0.310 0.000 0.648 80 V HN 0.157 nan 8.190 nan 0.000 0.447 81 Y N 0.514 120.765 120.300 -0.082 0.000 2.165 81 Y HA -0.242 4.308 4.550 -0.001 0.000 0.286 81 Y C 2.618 178.648 175.900 0.215 0.000 1.155 81 Y CA 1.396 59.473 58.100 -0.038 0.000 1.164 81 Y CB -1.278 37.084 38.460 -0.164 0.000 0.978 81 Y HN 0.289 nan 8.280 nan 0.000 0.513 82 Q N 0.601 120.557 119.800 0.259 0.000 2.124 82 Q HA -0.172 4.167 4.340 -0.000 0.000 0.202 82 Q C 1.913 178.028 176.000 0.191 0.000 0.977 82 Q CA 1.770 57.717 55.803 0.239 0.000 0.850 82 Q CB -0.248 28.571 28.738 0.136 0.000 0.901 82 Q HN 0.580 nan 8.270 nan 0.000 0.429 83 Q N -0.992 118.886 119.800 0.130 0.000 2.123 83 Q HA -0.061 4.279 4.340 -0.000 0.000 0.199 83 Q C 2.116 178.193 176.000 0.129 0.000 0.966 83 Q CA 1.481 57.343 55.803 0.098 0.000 0.845 83 Q CB 0.117 28.885 28.738 0.051 0.000 0.907 83 Q HN 0.281 nan 8.270 nan 0.000 0.439 84 V N 0.709 120.729 119.914 0.177 0.000 2.358 84 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 84 V C 2.432 178.677 176.094 0.252 0.000 1.047 84 V CA 1.890 64.307 62.300 0.195 0.000 1.035 84 V CB -0.651 31.303 31.823 0.218 0.000 0.658 84 V HN 0.356 nan 8.190 nan 0.000 0.452 85 S N -0.012 115.936 115.700 0.414 0.000 2.359 85 S HA -0.256 4.214 4.470 -0.000 0.000 0.223 85 S C 2.258 176.974 174.600 0.192 0.000 1.039 85 S CA 2.319 60.718 58.200 0.332 0.000 1.042 85 S CB -0.431 63.003 63.200 0.390 0.000 0.915 85 S HN 0.603 nan 8.310 nan 0.000 0.439 86 S N 1.250 117.047 115.700 0.161 0.000 2.387 86 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 86 S C 1.980 176.625 174.600 0.076 0.000 1.035 86 S CA 1.237 59.499 58.200 0.104 0.000 1.014 86 S CB -0.374 62.875 63.200 0.082 0.000 0.836 86 S HN 0.526 nan 8.310 nan 0.000 0.466 87 R N 0.346 120.886 120.500 0.067 0.000 2.092 87 R HA 0.080 4.420 4.340 -0.000 0.000 0.231 87 R C 2.177 178.488 176.300 0.018 0.000 1.119 87 R CA 1.109 57.231 56.100 0.037 0.000 0.970 87 R CB -0.425 29.893 30.300 0.029 0.000 0.864 87 R HN 0.418 nan 8.270 nan 0.000 0.440 88 I N 0.474 121.040 120.570 -0.007 0.000 2.315 88 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 88 I C 2.218 178.356 176.117 0.035 0.000 1.117 88 I CA 0.902 62.159 61.300 -0.072 0.000 1.404 88 I CB -0.151 37.628 38.000 -0.368 0.000 1.071 88 I HN 0.110 nan 8.210 nan 0.000 0.419 89 M N 0.302 119.962 119.600 0.099 0.000 2.213 89 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 89 M C 1.897 178.245 176.300 0.079 0.000 1.062 89 M CA 1.558 56.925 55.300 0.112 0.000 1.105 89 M CB -1.503 31.158 32.600 0.102 0.000 1.385 89 M HN 0.273 nan 8.290 nan 0.000 0.417 90 N N 0.588 119.323 118.700 0.059 0.000 2.188 90 N HA -0.029 4.711 4.740 -0.000 0.000 0.184 90 N C 1.907 177.445 175.510 0.047 0.000 1.018 90 N CA 0.990 54.067 53.050 0.044 0.000 0.858 90 N CB -0.357 38.147 38.487 0.029 0.000 0.989 90 N HN 0.377 nan 8.380 nan 0.000 0.426 91 L N 0.634 121.890 121.223 0.055 0.000 2.083 91 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 91 L C 2.161 179.134 176.870 0.172 0.000 1.083 91 L CA 0.768 55.658 54.840 0.083 0.000 0.752 91 L CB -0.400 41.708 42.059 0.081 0.000 0.899 91 L HN 0.126 nan 8.230 nan 0.000 0.433 92 L N -0.666 120.659 121.223 0.169 0.000 2.141 92 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 92 L C 2.673 179.664 176.870 0.202 0.000 1.094 92 L CA 1.018 55.996 54.840 0.231 0.000 0.763 92 L CB -0.436 41.703 42.059 0.133 0.000 0.908 92 L HN 0.214 nan 8.230 nan 0.000 0.437 93 R N -0.000 120.565 120.500 0.109 0.000 2.193 93 R HA -0.122 4.217 4.340 -0.000 0.000 0.229 93 R C 1.824 178.140 176.300 0.026 0.000 1.110 93 R CA 0.743 56.885 56.100 0.069 0.000 0.988 93 R CB -0.132 30.193 30.300 0.042 0.000 0.871 93 R HN 0.428 nan 8.270 nan 0.000 0.458 94 E N -0.367 119.813 120.200 -0.034 0.000 2.418 94 E HA -0.144 4.205 4.350 -0.000 0.000 0.197 94 E C 0.754 177.156 176.600 -0.330 0.000 1.026 94 E CA 0.928 57.203 56.400 -0.208 0.000 0.862 94 E CB 0.144 29.639 29.700 -0.342 0.000 0.799 94 E HN 0.513 nan 8.360 nan 0.000 0.518 95 Y N -0.129 120.181 120.300 0.017 0.000 2.481 95 Y HA 0.190 4.740 4.550 -0.000 0.000 0.258 95 Y C 0.924 176.840 175.900 0.028 0.000 1.103 95 Y CA 0.001 58.113 58.100 0.020 0.000 1.287 95 Y CB 1.080 39.551 38.460 0.018 0.000 1.108 95 Y HN -0.208 nan 8.280 nan 0.000 0.529 96 S N -0.203 115.582 115.700 0.143 0.000 2.560 96 S HA 0.136 4.606 4.470 -0.000 0.000 0.283 96 S C 0.107 174.753 174.600 0.076 0.000 1.141 96 S CA -0.698 57.565 58.200 0.104 0.000 0.902 96 S CB 0.774 64.047 63.200 0.123 0.000 1.104 96 S HN 0.305 nan 8.310 nan 0.000 0.454 97 E N 2.923 123.156 120.200 0.056 0.000 2.371 97 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 97 E C -0.294 176.338 176.600 0.054 0.000 1.012 97 E CA 0.332 56.759 56.400 0.045 0.000 0.860 97 E CB -0.107 29.611 29.700 0.031 0.000 0.811 97 E HN 0.528 nan 8.360 nan 0.000 0.502 98 K N 1.426 121.865 120.400 0.064 0.000 2.244 98 K HA 0.424 4.744 4.320 -0.000 0.000 0.263 98 K C -0.505 176.150 176.600 0.092 0.000 1.103 98 K CA -0.189 56.140 56.287 0.069 0.000 0.966 98 K CB 0.820 33.359 32.500 0.065 0.000 1.429 98 K HN 0.106 nan 8.250 nan 0.000 0.434 99 I N 0.903 121.527 120.570 0.091 0.000 2.582 99 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 99 I C -1.291 174.896 176.117 0.117 0.000 1.066 99 I CA -0.641 60.727 61.300 0.113 0.000 1.053 99 I CB 1.944 40.003 38.000 0.099 0.000 1.241 99 I HN 0.496 nan 8.210 nan 0.000 0.421 100 E N 8.106 128.406 120.200 0.167 0.000 2.186 100 E HA 0.395 4.745 4.350 -0.000 0.000 0.255 100 E C -1.262 175.453 176.600 0.193 0.000 0.881 100 E CA -0.655 55.852 56.400 0.178 0.000 0.752 100 E CB 1.178 31.003 29.700 0.208 0.000 1.176 100 E HN 0.573 nan 8.360 nan 0.000 0.421 101 I N 4.392 125.031 120.570 0.115 0.000 2.363 101 I HA 0.118 4.288 4.170 -0.000 0.000 0.292 101 I C 1.061 177.232 176.117 0.090 0.000 1.075 101 I CA 0.004 61.343 61.300 0.066 0.000 1.333 101 I CB 1.261 39.285 38.000 0.041 0.000 1.415 101 I HN 0.646 nan 8.210 nan 0.000 0.502 102 A N 4.920 127.802 122.820 0.104 0.000 2.081 102 A HA 0.178 4.497 4.320 -0.000 0.000 0.214 102 A C 0.914 178.532 177.584 0.057 0.000 1.158 102 A CA 0.966 53.085 52.037 0.136 0.000 0.724 102 A CB 0.017 19.184 19.000 0.277 0.000 0.826 102 A HN 0.760 nan 8.150 nan 0.000 0.463 103 S N -2.766 112.926 115.700 -0.013 0.000 2.669 103 S HA 0.309 4.779 4.470 -0.000 0.000 0.266 103 S C 0.480 175.034 174.600 -0.077 0.000 1.149 103 S CA 0.101 58.288 58.200 -0.022 0.000 0.842 103 S CB -0.267 62.919 63.200 -0.023 0.000 1.160 103 S HN 0.347 nan 8.310 nan 0.000 0.487 104 I N 1.202 121.763 120.570 -0.015 0.000 2.567 104 I HA -0.093 4.077 4.170 -0.000 0.000 0.257 104 I C 0.699 176.675 176.117 -0.236 0.000 1.184 104 I CA 2.210 63.524 61.300 0.024 0.000 1.451 104 I CB -0.168 37.983 38.000 0.251 0.000 1.089 104 I HN 0.784 nan 8.210 nan 0.000 0.441 105 D N -0.731 119.372 120.400 -0.495 0.000 2.620 105 D HA 0.155 4.794 4.640 -0.000 0.000 0.260 105 D C -0.242 175.244 176.300 -1.357 0.000 1.367 105 D CA -0.211 53.070 54.000 -1.199 0.000 0.805 105 D CB -0.023 40.370 40.800 -0.678 0.000 1.096 105 D HN 0.310 nan 8.370 nan 0.000 0.488 106 E N -0.004 119.669 120.200 -0.878 0.000 2.292 106 E HA 0.732 5.081 4.350 -0.000 0.000 0.272 106 E C -1.437 174.867 176.600 -0.494 0.000 0.881 106 E CA -1.139 54.838 56.400 -0.705 0.000 0.754 106 E CB 2.515 32.074 29.700 -0.235 0.000 1.201 106 E HN 0.216 nan 8.360 nan 0.000 0.425 107 A N 2.426 124.901 122.820 -0.575 0.000 2.517 107 A HA 0.602 4.922 4.320 -0.000 0.000 0.297 107 A C -2.011 175.447 177.584 -0.210 0.000 1.050 107 A CA -0.629 51.257 52.037 -0.251 0.000 0.694 107 A CB 0.782 19.690 19.000 -0.154 0.000 1.277 107 A HN 0.538 nan 8.150 nan 0.000 0.400 108 Y N 1.044 121.439 120.300 0.157 0.000 2.341 108 Y HA 0.632 5.182 4.550 -0.000 0.000 0.337 108 Y C -0.325 175.649 175.900 0.123 0.000 1.014 108 Y CA -0.628 57.596 58.100 0.208 0.000 1.111 108 Y CB 1.778 40.360 38.460 0.203 0.000 1.194 108 Y HN 0.498 nan 8.280 nan 0.000 0.462 109 L N 3.669 125.047 121.223 0.259 0.000 2.333 109 L HA 0.311 4.651 4.340 -0.000 0.000 0.280 109 L C -0.465 176.512 176.870 0.179 0.000 1.004 109 L CA -0.635 54.313 54.840 0.181 0.000 0.820 109 L CB 1.374 43.513 42.059 0.133 0.000 1.247 109 L HN 0.553 nan 8.230 nan 0.000 0.416 110 D N 4.041 124.527 120.400 0.144 0.000 2.380 110 D HA 0.187 4.827 4.640 -0.000 0.000 0.230 110 D C 0.604 176.968 176.300 0.106 0.000 1.154 110 D CA -0.194 53.879 54.000 0.121 0.000 0.859 110 D CB 0.841 41.695 40.800 0.091 0.000 1.045 110 D HN 0.555 nan 8.370 nan 0.000 0.495 111 I N 0.746 121.381 120.570 0.109 0.000 3.889 111 I HA 0.144 4.313 4.170 -0.000 0.000 0.332 111 I C 1.107 177.267 176.117 0.073 0.000 1.493 111 I CA -0.560 60.797 61.300 0.096 0.000 1.158 111 I CB 0.262 38.326 38.000 0.106 0.000 1.117 111 I HN -0.019 nan 8.210 nan 0.000 0.411 112 S N 1.838 117.575 115.700 0.062 0.000 2.374 112 S HA -0.182 4.287 4.470 -0.000 0.000 0.227 112 S C 1.238 175.854 174.600 0.027 0.000 1.037 112 S CA 1.998 60.219 58.200 0.035 0.000 1.024 112 S CB -0.316 62.902 63.200 0.030 0.000 0.861 112 S HN 0.602 nan 8.310 nan 0.000 0.456 113 D N 0.352 120.772 120.400 0.034 0.000 2.349 113 D HA 0.068 4.707 4.640 -0.000 0.000 0.224 113 D C 1.415 177.736 176.300 0.034 0.000 1.029 113 D CA 0.440 54.457 54.000 0.028 0.000 0.879 113 D CB 0.134 40.951 40.800 0.027 0.000 0.906 113 D HN 0.292 nan 8.370 nan 0.000 0.528 114 K N 0.093 120.521 120.400 0.047 0.000 2.335 114 K HA 0.132 4.452 4.320 -0.000 0.000 0.195 114 K C 0.991 177.622 176.600 0.053 0.000 1.058 114 K CA 0.302 56.623 56.287 0.056 0.000 0.988 114 K CB 1.164 33.714 32.500 0.082 0.000 0.880 114 K HN 0.111 nan 8.250 nan 0.000 0.513 115 V N -1.824 118.117 119.914 0.045 0.000 3.074 115 V HA 0.480 4.600 4.120 -0.000 0.000 0.314 115 V C 0.738 176.839 176.094 0.011 0.000 1.117 115 V CA -1.045 61.278 62.300 0.039 0.000 1.014 115 V CB 2.455 34.312 31.823 0.057 0.000 1.057 115 V HN -0.085 nan 8.190 nan 0.000 0.438 116 R N 0.501 121.003 120.500 0.003 0.000 2.175 116 R HA 0.279 4.619 4.340 -0.000 0.000 0.202 116 R C -0.345 175.920 176.300 -0.060 0.000 1.018 116 R CA 1.064 57.151 56.100 -0.021 0.000 1.029 116 R CB 0.211 30.505 30.300 -0.009 0.000 0.959 116 R HN 1.020 nan 8.270 nan 0.000 0.480 117 D N -3.198 117.171 120.400 -0.051 0.000 2.752 117 D HA 0.042 4.682 4.640 -0.000 0.000 0.313 117 D C 0.083 176.359 176.300 -0.040 0.000 1.225 117 D CA -0.762 53.172 54.000 -0.110 0.000 0.976 117 D CB -0.148 40.624 40.800 -0.047 0.000 1.443 117 D HN -0.281 nan 8.370 nan 0.000 0.515 118 Y N -0.273 120.054 120.300 0.045 0.000 2.352 118 Y HA 0.047 4.596 4.550 -0.000 0.000 0.292 118 Y C 2.508 178.459 175.900 0.085 0.000 1.136 118 Y CA 1.041 59.179 58.100 0.064 0.000 1.227 118 Y CB -0.311 38.178 38.460 0.049 0.000 0.991 118 Y HN 0.411 nan 8.280 nan 0.000 0.545 119 R N 0.619 121.238 120.500 0.198 0.000 2.073 119 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 119 R C 1.930 178.335 176.300 0.174 0.000 1.134 119 R CA 1.909 58.094 56.100 0.141 0.000 0.952 119 R CB -0.157 30.186 30.300 0.072 0.000 0.850 119 R HN 0.374 nan 8.270 nan 0.000 0.433 120 E N -0.230 120.049 120.200 0.132 0.000 2.072 120 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 120 E C 1.940 178.622 176.600 0.137 0.000 0.985 120 E CA 1.060 57.529 56.400 0.115 0.000 0.801 120 E CB -0.085 29.661 29.700 0.076 0.000 0.750 120 E HN 0.467 nan 8.360 nan 0.000 0.452 121 A N 0.787 123.708 122.820 0.168 0.000 1.883 121 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 121 A C 2.035 179.718 177.584 0.165 0.000 1.186 121 A CA 1.604 53.748 52.037 0.177 0.000 0.624 121 A CB -0.923 18.243 19.000 0.278 0.000 0.822 121 A HN 0.441 nan 8.150 nan 0.000 0.444 122 Y N 1.391 121.743 120.300 0.087 0.000 2.128 122 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 122 Y C 2.277 178.191 175.900 0.023 0.000 1.154 122 Y CA 2.262 60.390 58.100 0.046 0.000 1.149 122 Y CB -0.211 38.276 38.460 0.044 0.000 0.976 122 Y HN 0.342 nan 8.280 nan 0.000 0.505 123 N N 0.311 119.121 118.700 0.183 0.000 2.223 123 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 123 N C 1.804 177.305 175.510 -0.015 0.000 1.016 123 N CA 1.347 54.445 53.050 0.081 0.000 0.863 123 N CB -0.554 38.005 38.487 0.121 0.000 0.983 123 N HN 0.400 nan 8.380 nan 0.000 0.429 124 L N 1.035 122.257 121.223 -0.001 0.000 2.141 124 L HA 0.067 4.407 4.340 -0.000 0.000 0.209 124 L C 2.049 178.821 176.870 -0.163 0.000 1.094 124 L CA 1.447 56.261 54.840 -0.043 0.000 0.763 124 L CB -0.988 41.077 42.059 0.010 0.000 0.908 124 L HN 0.094 nan 8.230 nan 0.000 0.437 125 G N -0.486 108.210 108.800 -0.173 0.000 2.402 125 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 125 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 125 G C 1.572 176.309 174.900 -0.273 0.000 1.162 125 G CA 0.985 45.942 45.100 -0.238 0.000 0.777 125 G HN 0.430 nan 8.290 nan 0.000 0.539 126 L N -0.017 121.028 121.223 -0.296 0.000 2.083 126 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 126 L C 2.729 179.507 176.870 -0.154 0.000 1.083 126 L CA 1.329 56.031 54.840 -0.230 0.000 0.752 126 L CB -0.379 41.563 42.059 -0.194 0.000 0.899 126 L HN 0.301 nan 8.230 nan 0.000 0.433 127 E N 0.721 120.839 120.200 -0.137 0.000 2.077 127 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 127 E C 2.329 178.826 176.600 -0.171 0.000 0.989 127 E CA 1.221 57.566 56.400 -0.091 0.000 0.800 127 E CB 0.001 29.684 29.700 -0.028 0.000 0.746 127 E HN 0.448 nan 8.360 nan 0.000 0.452 128 I N 0.706 121.058 120.570 -0.364 0.000 2.179 128 I HA -0.291 3.878 4.170 -0.000 0.000 0.242 128 I C 2.408 178.391 176.117 -0.222 0.000 1.088 128 I CA 1.216 62.238 61.300 -0.464 0.000 1.357 128 I CB -0.176 37.486 38.000 -0.564 0.000 1.051 128 I HN 0.051 nan 8.210 nan 0.000 0.409 129 K N 0.597 120.885 120.400 -0.188 0.000 2.032 129 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 129 K C 1.915 178.458 176.600 -0.094 0.000 1.048 129 K CA 1.521 57.728 56.287 -0.133 0.000 0.927 129 K CB -0.222 32.200 32.500 -0.131 0.000 0.712 129 K HN 0.281 nan 8.250 nan 0.000 0.441 130 N N 1.097 119.749 118.700 -0.079 0.000 2.120 130 N HA -0.168 4.571 4.740 -0.000 0.000 0.188 130 N C 1.656 177.151 175.510 -0.025 0.000 1.024 130 N CA 1.143 54.167 53.050 -0.043 0.000 0.852 130 N CB -0.149 38.322 38.487 -0.027 0.000 1.003 130 N HN 0.058 nan 8.380 nan 0.000 0.424 131 K N 1.493 121.886 120.400 -0.013 0.000 2.026 131 K HA 0.069 4.388 4.320 -0.000 0.000 0.208 131 K C 1.922 178.520 176.600 -0.003 0.000 1.048 131 K CA 0.918 57.221 56.287 0.028 0.000 0.929 131 K CB -0.453 32.120 32.500 0.122 0.000 0.713 131 K HN 0.144 nan 8.250 nan 0.000 0.439 132 I N 0.274 120.818 120.570 -0.042 0.000 2.252 132 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 132 I C 2.107 178.179 176.117 -0.076 0.000 1.102 132 I CA 0.629 61.880 61.300 -0.080 0.000 1.385 132 I CB -0.241 37.673 38.000 -0.144 0.000 1.064 132 I HN 0.157 nan 8.210 nan 0.000 0.414 133 L N 1.149 122.334 121.223 -0.064 0.000 2.056 133 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 133 L C 2.511 179.362 176.870 -0.032 0.000 1.078 133 L CA 1.956 56.766 54.840 -0.050 0.000 0.749 133 L CB -0.661 41.373 42.059 -0.042 0.000 0.901 133 L HN 0.329 nan 8.230 nan 0.000 0.433 134 E N -0.831 119.355 120.200 -0.023 0.000 2.031 134 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 134 E C 1.803 178.396 176.600 -0.012 0.000 0.994 134 E CA 1.210 57.603 56.400 -0.012 0.000 0.800 134 E CB -0.026 29.673 29.700 -0.002 0.000 0.752 134 E HN 0.315 nan 8.360 nan 0.000 0.447 135 K N -0.111 120.281 120.400 -0.014 0.000 2.116 135 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 135 K C 1.573 178.161 176.600 -0.020 0.000 1.052 135 K CA 0.923 57.203 56.287 -0.013 0.000 0.952 135 K CB 0.235 32.730 32.500 -0.008 0.000 0.729 135 K HN 0.232 nan 8.250 nan 0.000 0.446 136 E N 0.067 120.246 120.200 -0.035 0.000 2.601 136 E HA 0.074 4.424 4.350 -0.000 0.000 0.219 136 E C -0.269 176.308 176.600 -0.039 0.000 0.964 136 E CA -0.072 56.305 56.400 -0.038 0.000 1.050 136 E CB 0.756 30.420 29.700 -0.060 0.000 1.068 136 E HN 0.007 nan 8.360 nan 0.000 0.496 137 K N 0.561 120.937 120.400 -0.039 0.000 3.209 137 K HA -0.162 4.158 4.320 -0.000 0.000 0.289 137 K C -0.019 176.553 176.600 -0.046 0.000 1.191 137 K CA 0.527 56.794 56.287 -0.033 0.000 0.851 137 K CB -1.671 30.817 32.500 -0.020 0.000 1.242 137 K HN 0.180 nan 8.250 nan 0.000 0.480 138 I N 1.924 122.451 120.570 -0.073 0.000 2.354 138 I HA 0.129 4.299 4.170 -0.000 0.000 0.292 138 I C 1.215 177.271 176.117 -0.102 0.000 0.989 138 I CA -0.268 60.974 61.300 -0.096 0.000 1.188 138 I CB 1.618 39.540 38.000 -0.129 0.000 1.342 138 I HN 0.116 nan 8.210 nan 0.000 0.457 139 T N 4.502 119.010 114.554 -0.077 0.000 2.909 139 T HA 0.698 5.047 4.350 -0.000 0.000 0.286 139 T C -0.044 174.628 174.700 -0.046 0.000 1.002 139 T CA -0.572 61.497 62.100 -0.052 0.000 1.074 139 T CB 1.746 70.611 68.868 -0.005 0.000 0.984 139 T HN 0.473 nan 8.240 nan 0.000 0.495 140 V N -0.606 119.283 119.914 -0.041 0.000 3.158 140 V HA 0.905 5.024 4.120 -0.000 0.000 0.311 140 V C -0.548 175.528 176.094 -0.031 0.000 1.181 140 V CA -0.930 61.365 62.300 -0.009 0.000 1.054 140 V CB 1.831 33.653 31.823 -0.002 0.000 1.085 140 V HN 1.020 nan 8.190 nan 0.000 0.446 141 T N 1.299 115.828 114.554 -0.042 0.000 2.824 141 T HA 0.687 5.036 4.350 -0.000 0.000 0.282 141 T C -0.735 173.914 174.700 -0.085 0.000 0.993 141 T CA -0.327 61.745 62.100 -0.046 0.000 0.967 141 T CB 1.525 70.390 68.868 -0.004 0.000 0.960 141 T HN 0.749 nan 8.240 nan 0.000 0.441 142 V N 2.522 122.394 119.914 -0.070 0.000 2.435 142 V HA 0.811 4.931 4.120 -0.000 0.000 0.290 142 V C 0.572 176.677 176.094 0.020 0.000 1.030 142 V CA -0.560 61.700 62.300 -0.067 0.000 0.881 142 V CB 1.786 33.544 31.823 -0.108 0.000 0.983 142 V HN 1.032 nan 8.190 nan 0.000 0.445 143 G N 4.502 113.367 108.800 0.108 0.000 2.513 143 G HA2 0.782 4.741 3.960 -0.000 0.000 0.317 143 G HA3 0.782 4.741 3.960 -0.000 0.000 0.317 143 G C -1.251 173.745 174.900 0.161 0.000 1.277 143 G CA -0.466 44.728 45.100 0.157 0.000 0.955 143 G HN 0.584 nan 8.290 nan 0.000 0.484 144 I N 1.383 122.018 120.570 0.108 0.000 2.499 144 I HA 0.629 4.798 4.170 -0.000 0.000 0.288 144 I C 0.055 176.200 176.117 0.047 0.000 1.048 144 I CA -0.388 60.982 61.300 0.116 0.000 1.062 144 I CB 2.289 40.353 38.000 0.106 0.000 1.238 144 I HN 0.580 nan 8.210 nan 0.000 0.426 145 S N 3.152 118.949 115.700 0.162 0.000 2.755 145 S HA 0.301 4.771 4.470 -0.000 0.000 0.286 145 S C 0.185 174.980 174.600 0.324 0.000 1.207 145 S CA -0.651 57.637 58.200 0.147 0.000 0.892 145 S CB 1.190 64.482 63.200 0.152 0.000 1.240 145 S HN 0.714 nan 8.310 nan 0.000 0.525 146 K N 0.392 120.968 120.400 0.294 0.000 2.432 146 K HA 0.131 4.451 4.320 -0.000 0.000 0.196 146 K C 0.215 176.952 176.600 0.228 0.000 1.038 146 K CA 0.860 57.300 56.287 0.254 0.000 0.986 146 K CB -0.532 32.076 32.500 0.180 0.000 0.782 146 K HN 0.479 nan 8.250 nan 0.000 0.485 147 N N -0.820 118.042 118.700 0.270 0.000 3.020 147 N HA 0.126 4.866 4.740 -0.000 0.000 0.248 147 N C -0.446 175.198 175.510 0.224 0.000 1.480 147 N CA -1.083 52.127 53.050 0.268 0.000 0.874 147 N CB 1.006 39.728 38.487 0.393 0.000 1.433 147 N HN -0.245 nan 8.380 nan 0.000 0.530 148 K N -0.428 120.061 120.400 0.147 0.000 2.063 148 K HA -0.090 4.229 4.320 -0.000 0.000 0.208 148 K C 1.365 177.924 176.600 -0.070 0.000 1.048 148 K CA 1.807 58.062 56.287 -0.053 0.000 0.928 148 K CB -0.431 31.794 32.500 -0.459 0.000 0.713 148 K HN 0.346 nan 8.250 nan 0.000 0.442 149 V N 0.779 120.588 119.914 -0.175 0.000 2.261 149 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 149 V C 2.009 177.856 176.094 -0.410 0.000 1.047 149 V CA 1.822 63.878 62.300 -0.407 0.000 1.015 149 V CB -0.529 30.833 31.823 -0.768 0.000 0.642 149 V HN 0.165 nan 8.190 nan 0.000 0.446 150 F N 0.492 120.387 119.950 -0.092 0.000 2.407 150 F HA 0.034 4.561 4.527 -0.000 0.000 0.299 150 F C 2.309 178.097 175.800 -0.020 0.000 1.097 150 F CA 0.940 58.907 58.000 -0.054 0.000 1.422 150 F CB -0.794 38.188 39.000 -0.030 0.000 1.067 150 F HN 0.074 nan 8.300 nan 0.000 0.539 151 A N -0.038 122.868 122.820 0.144 0.000 1.930 151 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 151 A C 2.241 179.840 177.584 0.025 0.000 1.175 151 A CA 1.719 53.848 52.037 0.154 0.000 0.627 151 A CB -0.597 18.564 19.000 0.270 0.000 0.815 151 A HN 0.335 nan 8.150 nan 0.000 0.443 152 K N -0.227 120.035 120.400 -0.231 0.000 2.057 152 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 152 K C 1.756 178.252 176.600 -0.173 0.000 1.050 152 K CA 1.423 57.386 56.287 -0.539 0.000 0.935 152 K CB -0.321 31.799 32.500 -0.634 0.000 0.715 152 K HN 0.453 nan 8.250 nan 0.000 0.439 153 I N 1.110 121.595 120.570 -0.141 0.000 2.208 153 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 153 I C 2.438 178.565 176.117 0.017 0.000 1.097 153 I CA 1.213 62.469 61.300 -0.073 0.000 1.363 153 I CB -0.367 37.569 38.000 -0.106 0.000 1.051 153 I HN 0.297 nan 8.210 nan 0.000 0.413 154 A N 0.703 123.557 122.820 0.058 0.000 1.908 154 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 154 A C 2.527 180.161 177.584 0.084 0.000 1.181 154 A CA 2.077 54.159 52.037 0.075 0.000 0.627 154 A CB -0.877 18.172 19.000 0.083 0.000 0.818 154 A HN 0.453 nan 8.150 nan 0.000 0.445 155 A N -0.295 122.604 122.820 0.132 0.000 1.930 155 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 155 A C 1.756 179.406 177.584 0.111 0.000 1.175 155 A CA 1.781 53.912 52.037 0.157 0.000 0.627 155 A CB -0.547 18.655 19.000 0.337 0.000 0.815 155 A HN 0.450 nan 8.150 nan 0.000 0.443 156 D N -0.255 120.198 120.400 0.088 0.000 2.149 156 D HA -0.141 4.498 4.640 -0.000 0.000 0.198 156 D C 1.944 178.274 176.300 0.049 0.000 0.990 156 D CA 1.385 55.422 54.000 0.060 0.000 0.839 156 D CB -0.302 40.511 40.800 0.022 0.000 0.948 156 D HN 0.514 nan 8.370 nan 0.000 0.460 157 M N -0.243 119.383 119.600 0.043 0.000 2.349 157 M HA 0.017 4.497 4.480 -0.000 0.000 0.266 157 M C 1.957 178.276 176.300 0.031 0.000 1.076 157 M CA 0.922 56.242 55.300 0.034 0.000 1.126 157 M CB 0.201 32.820 32.600 0.032 0.000 1.392 157 M HN -0.050 nan 8.290 nan 0.000 0.440 158 A N 0.847 123.689 122.820 0.037 0.000 2.169 158 A HA 0.059 4.379 4.320 -0.000 0.000 0.210 158 A C 0.804 178.394 177.584 0.010 0.000 1.168 158 A CA -0.192 51.860 52.037 0.024 0.000 0.813 158 A CB -0.234 18.784 19.000 0.031 0.000 0.861 158 A HN 0.468 nan 8.150 nan 0.000 0.481 159 K N 1.390 121.807 120.400 0.029 0.000 2.380 159 K HA 0.347 4.667 4.320 -0.000 0.000 0.267 159 K C -2.594 173.979 176.600 -0.046 0.000 0.990 159 K CA -1.052 55.247 56.287 0.020 0.000 0.946 159 K CB 0.031 32.585 32.500 0.091 0.000 0.937 159 K HN 0.097 nan 8.250 nan 0.000 0.491 160 P HA 0.079 nan 4.420 nan 0.000 0.285 160 P C -0.872 176.361 177.300 -0.112 0.000 1.269 160 P CA -0.533 62.461 63.100 -0.176 0.000 0.844 160 P CB 0.627 32.009 31.700 -0.531 0.000 1.094 161 N N -0.756 117.919 118.700 -0.042 0.000 2.705 161 N HA -0.139 4.601 4.740 -0.000 0.000 0.255 161 N C -0.192 175.293 175.510 -0.042 0.000 1.008 161 N CA 1.286 54.315 53.050 -0.036 0.000 0.742 161 N CB -1.344 37.121 38.487 -0.035 0.000 0.906 161 N HN 0.787 nan 8.380 nan 0.000 0.541 162 G N -0.295 108.484 108.800 -0.035 0.000 3.042 162 G HA2 0.820 4.780 3.960 -0.000 0.000 0.278 162 G HA3 0.820 4.780 3.960 -0.000 0.000 0.278 162 G C -0.912 173.967 174.900 -0.034 0.000 1.371 162 G CA -0.445 44.640 45.100 -0.025 0.000 1.009 162 G HN 0.547 nan 8.290 nan 0.000 0.523 163 I N -0.602 119.961 120.570 -0.012 0.000 2.710 163 I HA 0.626 4.796 4.170 -0.000 0.000 0.290 163 I C -1.582 174.578 176.117 0.073 0.000 1.318 163 I CA -0.774 60.508 61.300 -0.030 0.000 1.045 163 I CB 2.024 39.914 38.000 -0.183 0.000 1.307 163 I HN 0.590 nan 8.210 nan 0.000 0.424 164 K N 6.416 126.863 120.400 0.078 0.000 2.523 164 K HA 0.705 5.025 4.320 -0.000 0.000 0.257 164 K C -2.202 174.440 176.600 0.069 0.000 0.932 164 K CA -0.606 55.741 56.287 0.100 0.000 0.812 164 K CB 2.495 35.031 32.500 0.060 0.000 1.326 164 K HN 0.404 nan 8.250 nan 0.000 0.433 165 V N 4.806 124.739 119.914 0.032 0.000 2.581 165 V HA 0.493 4.613 4.120 -0.000 0.000 0.303 165 V C -0.244 175.746 176.094 -0.173 0.000 1.041 165 V CA -0.750 61.480 62.300 -0.118 0.000 0.907 165 V CB 1.627 33.340 31.823 -0.183 0.000 0.994 165 V HN 0.681 nan 8.190 nan 0.000 0.442 166 I N 4.298 124.717 120.570 -0.251 0.000 2.464 166 I HA 0.269 4.439 4.170 -0.000 0.000 0.277 166 I C -0.207 175.721 176.117 -0.314 0.000 1.040 166 I CA -0.638 60.552 61.300 -0.183 0.000 1.153 166 I CB 1.279 39.253 38.000 -0.044 0.000 1.274 166 I HN 0.786 nan 8.210 nan 0.000 0.469 167 D N 3.585 123.810 120.400 -0.291 0.000 2.372 167 D HA -0.010 4.629 4.640 -0.000 0.000 0.243 167 D C 0.750 177.025 176.300 -0.042 0.000 1.297 167 D CA -0.239 53.670 54.000 -0.151 0.000 0.958 167 D CB 0.858 41.657 40.800 -0.002 0.000 1.114 167 D HN 0.271 nan 8.370 nan 0.000 0.496 168 D N -0.756 119.687 120.400 0.072 0.000 2.149 168 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 168 D C 1.549 177.811 176.300 -0.063 0.000 0.990 168 D CA 1.226 55.221 54.000 -0.008 0.000 0.839 168 D CB -0.145 40.671 40.800 0.027 0.000 0.948 168 D HN 0.754 nan 8.370 nan 0.000 0.460 169 E N 0.797 120.974 120.200 -0.039 0.000 2.072 169 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 169 E C 1.941 178.497 176.600 -0.073 0.000 0.985 169 E CA 0.916 57.287 56.400 -0.048 0.000 0.801 169 E CB 0.069 29.752 29.700 -0.028 0.000 0.750 169 E HN 0.232 nan 8.360 nan 0.000 0.452 170 E N -0.218 119.932 120.200 -0.083 0.000 2.204 170 E HA -0.140 4.209 4.350 -0.000 0.000 0.194 170 E C 1.958 178.472 176.600 -0.143 0.000 0.989 170 E CA 0.953 57.301 56.400 -0.088 0.000 0.824 170 E CB 0.177 29.832 29.700 -0.076 0.000 0.756 170 E HN 0.150 nan 8.360 nan 0.000 0.477 171 V N 1.280 121.043 119.914 -0.251 0.000 2.295 171 V HA -0.270 3.849 4.120 -0.000 0.000 0.246 171 V C 2.202 178.108 176.094 -0.314 0.000 1.049 171 V CA 2.136 64.128 62.300 -0.513 0.000 1.024 171 V CB -0.396 31.010 31.823 -0.695 0.000 0.648 171 V HN 0.266 nan 8.190 nan 0.000 0.447 172 K N -0.241 120.047 120.400 -0.187 0.000 2.057 172 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 172 K C 2.381 178.942 176.600 -0.065 0.000 1.049 172 K CA 1.642 57.865 56.287 -0.106 0.000 0.931 172 K CB -0.282 32.175 32.500 -0.072 0.000 0.714 172 K HN 0.317 nan 8.250 nan 0.000 0.440 173 R N 1.358 121.822 120.500 -0.060 0.000 2.073 173 R HA -0.110 4.229 4.340 -0.000 0.000 0.234 173 R C 2.232 178.527 176.300 -0.008 0.000 1.134 173 R CA 1.193 57.275 56.100 -0.030 0.000 0.952 173 R CB -0.251 30.033 30.300 -0.027 0.000 0.850 173 R HN 0.127 nan 8.270 nan 0.000 0.433 174 L N 0.507 121.730 121.223 -0.001 0.000 2.083 174 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 174 L C 2.425 179.348 176.870 0.089 0.000 1.083 174 L CA 1.131 56.014 54.840 0.071 0.000 0.752 174 L CB -0.334 41.831 42.059 0.178 0.000 0.899 174 L HN 0.271 nan 8.230 nan 0.000 0.433 175 I N -0.499 120.113 120.570 0.069 0.000 2.423 175 I HA -0.305 3.865 4.170 -0.000 0.000 0.254 175 I C 2.547 178.684 176.117 0.034 0.000 1.151 175 I CA 1.341 62.684 61.300 0.071 0.000 1.421 175 I CB -0.211 37.810 38.000 0.036 0.000 1.079 175 I HN 0.259 nan 8.210 nan 0.000 0.431 176 R N 0.021 120.532 120.500 0.018 0.000 2.175 176 R HA 0.056 4.396 4.340 -0.000 0.000 0.202 176 R C 1.492 177.798 176.300 0.010 0.000 1.018 176 R CA 0.574 56.680 56.100 0.010 0.000 1.029 176 R CB 0.166 30.467 30.300 0.001 0.000 0.959 176 R HN 0.380 nan 8.270 nan 0.000 0.480 177 E N 0.393 120.601 120.200 0.014 0.000 2.489 177 E HA 0.054 4.404 4.350 -0.000 0.000 0.204 177 E C -0.309 176.300 176.600 0.014 0.000 1.006 177 E CA -0.257 56.150 56.400 0.011 0.000 0.936 177 E CB 0.535 30.240 29.700 0.008 0.000 1.002 177 E HN -0.031 nan 8.360 nan 0.000 0.488 178 L N 2.664 123.901 121.223 0.025 0.000 2.367 178 L HA 0.126 4.466 4.340 -0.000 0.000 0.275 178 L C -0.135 176.737 176.870 0.004 0.000 1.129 178 L CA -0.273 54.579 54.840 0.020 0.000 0.839 178 L CB 0.694 42.776 42.059 0.038 0.000 1.133 178 L HN -0.179 nan 8.230 nan 0.000 0.453 179 D N 4.125 124.523 120.400 -0.003 0.000 2.472 179 D HA -0.113 4.526 4.640 -0.000 0.000 0.248 179 D C 1.298 177.586 176.300 -0.019 0.000 1.174 179 D CA 0.504 54.499 54.000 -0.009 0.000 0.883 179 D CB 0.530 41.325 40.800 -0.009 0.000 1.149 179 D HN 0.703 nan 8.370 nan 0.000 0.488 180 I N 3.582 124.140 120.570 -0.020 0.000 2.530 180 I HA -0.272 3.898 4.170 -0.000 0.000 0.257 180 I C 1.845 177.944 176.117 -0.030 0.000 1.179 180 I CA 1.051 62.333 61.300 -0.030 0.000 1.440 180 I CB 0.150 38.135 38.000 -0.024 0.000 1.087 180 I HN 0.519 nan 8.210 nan 0.000 0.440 181 A N -0.430 122.377 122.820 -0.022 0.000 2.168 181 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 181 A C 1.557 179.126 177.584 -0.025 0.000 1.152 181 A CA 1.374 53.400 52.037 -0.019 0.000 0.716 181 A CB -0.343 18.648 19.000 -0.014 0.000 0.794 181 A HN 0.418 nan 8.150 nan 0.000 0.465 182 D N -0.538 119.842 120.400 -0.033 0.000 2.328 182 D HA 0.161 4.800 4.640 -0.000 0.000 0.221 182 D C -0.034 176.223 176.300 -0.072 0.000 1.072 182 D CA 0.174 54.149 54.000 -0.042 0.000 0.850 182 D CB 0.335 41.114 40.800 -0.033 0.000 0.922 182 D HN 0.133 nan 8.370 nan 0.000 0.516 183 V N 2.632 122.498 119.914 -0.081 0.000 2.488 183 V HA 0.141 4.261 4.120 -0.000 0.000 0.277 183 V C -1.990 174.062 176.094 -0.070 0.000 1.046 183 V CA -1.518 60.707 62.300 -0.125 0.000 0.986 183 V CB 1.178 32.917 31.823 -0.141 0.000 0.989 183 V HN -0.094 nan 8.190 nan 0.000 0.475 184 P HA 0.162 nan 4.420 nan 0.000 0.264 184 P C 0.954 178.255 177.300 0.002 0.000 1.183 184 P CA 1.500 64.562 63.100 -0.063 0.000 0.763 184 P CB 0.476 32.108 31.700 -0.113 0.000 0.807 185 G N 2.680 111.456 108.800 -0.041 0.000 2.217 185 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.246 185 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.246 185 G C 0.081 174.966 174.900 -0.025 0.000 0.990 185 G CA -0.456 44.598 45.100 -0.077 0.000 0.627 185 G HN 0.483 nan 8.290 nan 0.000 0.522 186 I N 2.838 123.416 120.570 0.012 0.000 2.310 186 I HA 0.507 4.676 4.170 -0.000 0.000 0.287 186 I C 1.307 177.419 176.117 -0.008 0.000 1.073 186 I CA -0.417 60.892 61.300 0.014 0.000 1.216 186 I CB -0.013 38.002 38.000 0.024 0.000 1.415 186 I HN 0.168 nan 8.210 nan 0.000 0.480 187 G N 4.614 113.405 108.800 -0.014 0.000 2.525 187 G HA2 0.185 4.144 3.960 -0.000 0.000 0.287 187 G HA3 0.185 4.144 3.960 -0.000 0.000 0.287 187 G C 0.779 175.671 174.900 -0.013 0.000 1.350 187 G CA -0.477 44.613 45.100 -0.016 0.000 1.039 187 G HN 0.606 nan 8.290 nan 0.000 0.513 188 N N -0.849 117.843 118.700 -0.013 0.000 2.061 188 N HA -0.173 4.566 4.740 -0.000 0.000 0.193 188 N C 2.181 177.684 175.510 -0.011 0.000 1.030 188 N CA 0.977 54.020 53.050 -0.011 0.000 0.856 188 N CB -0.105 38.376 38.487 -0.011 0.000 1.023 188 N HN 0.317 nan 8.380 nan 0.000 0.424 189 I N 1.095 121.658 120.570 -0.013 0.000 2.127 189 I HA -0.231 3.939 4.170 -0.000 0.000 0.241 189 I C 2.124 178.233 176.117 -0.013 0.000 1.075 189 I CA 1.564 62.856 61.300 -0.013 0.000 1.334 189 I CB -1.434 36.557 38.000 -0.015 0.000 1.040 189 I HN 0.212 nan 8.210 nan 0.000 0.405 190 T N 1.349 115.896 114.554 -0.012 0.000 2.746 190 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 190 T C 2.095 176.791 174.700 -0.007 0.000 1.039 190 T CA 1.408 63.503 62.100 -0.008 0.000 1.142 190 T CB -0.349 68.518 68.868 -0.002 0.000 0.866 190 T HN 0.461 nan 8.240 nan 0.000 0.444 191 A N 1.548 124.364 122.820 -0.007 0.000 1.908 191 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 191 A C 2.234 179.813 177.584 -0.009 0.000 1.181 191 A CA 2.058 54.090 52.037 -0.008 0.000 0.627 191 A CB -0.577 18.418 19.000 -0.009 0.000 0.818 191 A HN 0.453 nan 8.150 nan 0.000 0.445 192 E N 0.219 120.413 120.200 -0.010 0.000 2.072 192 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 192 E C 1.902 178.495 176.600 -0.011 0.000 0.985 192 E CA 1.677 58.071 56.400 -0.010 0.000 0.801 192 E CB -0.257 29.438 29.700 -0.010 0.000 0.750 192 E HN 0.617 nan 8.360 nan 0.000 0.452 193 K N -0.128 120.264 120.400 -0.013 0.000 2.057 193 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 193 K C 2.217 178.808 176.600 -0.015 0.000 1.049 193 K CA 1.365 57.643 56.287 -0.015 0.000 0.931 193 K CB -0.200 32.289 32.500 -0.018 0.000 0.714 193 K HN 0.180 nan 8.250 nan 0.000 0.440 194 L N 0.772 121.988 121.223 -0.012 0.000 2.093 194 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 194 L C 2.419 179.283 176.870 -0.010 0.000 1.085 194 L CA 0.953 55.787 54.840 -0.011 0.000 0.755 194 L CB -0.268 41.786 42.059 -0.008 0.000 0.904 194 L HN 0.063 nan 8.230 nan 0.000 0.435 195 K N 0.992 121.387 120.400 -0.009 0.000 2.147 195 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 195 K C 1.773 178.368 176.600 -0.008 0.000 1.049 195 K CA 1.455 57.737 56.287 -0.008 0.000 0.936 195 K CB -0.027 32.469 32.500 -0.008 0.000 0.722 195 K HN 0.115 nan 8.250 nan 0.000 0.446 196 K N -0.037 120.357 120.400 -0.010 0.000 2.525 196 K HA 0.054 4.374 4.320 -0.000 0.000 0.192 196 K C 0.735 177.328 176.600 -0.011 0.000 1.029 196 K CA 0.479 56.760 56.287 -0.010 0.000 1.029 196 K CB 0.163 32.656 32.500 -0.012 0.000 0.814 196 K HN 0.182 nan 8.250 nan 0.000 0.503 197 L N -0.860 120.356 121.223 -0.011 0.000 2.766 197 L HA 0.218 4.558 4.340 -0.000 0.000 0.242 197 L C 0.899 177.765 176.870 -0.007 0.000 1.136 197 L CA -0.089 54.744 54.840 -0.011 0.000 0.933 197 L CB 0.727 42.778 42.059 -0.014 0.000 1.241 197 L HN 0.273 nan 8.230 nan 0.000 0.522 198 G N 1.302 110.098 108.800 -0.006 0.000 2.143 198 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 198 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 198 G C 0.185 175.083 174.900 -0.003 0.000 0.991 198 G CA -0.075 45.022 45.100 -0.004 0.000 0.689 198 G HN 0.304 nan 8.290 nan 0.000 0.522 199 I N 0.842 121.409 120.570 -0.005 0.000 2.325 199 I HA 0.285 4.454 4.170 -0.000 0.000 0.291 199 I C 0.691 176.805 176.117 -0.005 0.000 1.019 199 I CA -0.537 60.761 61.300 -0.004 0.000 1.302 199 I CB 0.983 38.980 38.000 -0.004 0.000 1.401 199 I HN 0.047 nan 8.210 nan 0.000 0.485 200 N N 5.070 123.767 118.700 -0.004 0.000 2.145 200 N HA 0.156 4.896 4.740 -0.000 0.000 0.219 200 N C -0.307 175.199 175.510 -0.006 0.000 1.266 200 N CA -0.004 53.043 53.050 -0.005 0.000 0.902 200 N CB 1.179 39.664 38.487 -0.004 0.000 1.078 200 N HN 0.483 nan 8.380 nan 0.000 0.513 201 K N 0.633 121.030 120.400 -0.005 0.000 2.502 201 K HA 0.369 4.689 4.320 -0.000 0.000 0.257 201 K C 1.072 177.669 176.600 -0.005 0.000 0.938 201 K CA -0.581 55.704 56.287 -0.003 0.000 0.819 201 K CB 2.070 34.571 32.500 0.002 0.000 1.333 201 K HN -0.181 nan 8.250 nan 0.000 0.434 202 L N 0.845 122.063 121.223 -0.007 0.000 2.021 202 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 202 L C 2.345 179.215 176.870 0.000 0.000 1.074 202 L CA 1.475 56.307 54.840 -0.013 0.000 0.760 202 L CB -0.495 41.561 42.059 -0.006 0.000 0.889 202 L HN 0.506 nan 8.230 nan 0.000 0.433 203 V N 0.396 120.315 119.914 0.008 0.000 2.370 203 V HA -0.356 3.764 4.120 -0.000 0.000 0.252 203 V C 2.022 178.121 176.094 0.009 0.000 1.068 203 V CA 2.444 64.749 62.300 0.009 0.000 1.061 203 V CB -0.469 31.359 31.823 0.008 0.000 0.656 203 V HN 0.522 nan 8.190 nan 0.000 0.455 204 D N 0.121 120.525 120.400 0.007 0.000 2.221 204 D HA -0.152 4.487 4.640 -0.000 0.000 0.204 204 D C 2.230 178.538 176.300 0.013 0.000 0.982 204 D CA 1.869 55.874 54.000 0.008 0.000 0.857 204 D CB -0.532 40.270 40.800 0.004 0.000 0.934 204 D HN 0.764 nan 8.370 nan 0.000 0.475 205 T N -1.541 113.022 114.554 0.015 0.000 3.051 205 T HA -0.020 4.329 4.350 -0.000 0.000 0.269 205 T C 2.145 176.873 174.700 0.046 0.000 1.127 205 T CA 0.360 62.477 62.100 0.028 0.000 1.107 205 T CB -0.303 68.581 68.868 0.026 0.000 0.898 205 T HN 0.156 nan 8.240 nan 0.000 0.517 206 L N 1.675 122.919 121.223 0.035 0.000 2.162 206 L HA 0.101 4.440 4.340 -0.000 0.000 0.205 206 L C 2.505 179.398 176.870 0.039 0.000 1.086 206 L CA 1.050 55.913 54.840 0.039 0.000 0.778 206 L CB -0.419 41.655 42.059 0.025 0.000 0.928 206 L HN 0.377 nan 8.230 nan 0.000 0.446 207 S N -0.484 115.233 115.700 0.029 0.000 2.763 207 S HA 0.252 4.722 4.470 -0.000 0.000 0.237 207 S C 0.160 174.777 174.600 0.028 0.000 0.966 207 S CA -0.363 57.852 58.200 0.025 0.000 1.017 207 S CB -0.633 62.577 63.200 0.016 0.000 0.780 207 S HN 0.296 nan 8.310 nan 0.000 0.476 208 I N 0.235 120.829 120.570 0.040 0.000 2.828 208 I HA 0.400 4.570 4.170 -0.000 0.000 0.302 208 I C -0.446 175.707 176.117 0.061 0.000 1.101 208 I CA -0.947 60.375 61.300 0.038 0.000 1.031 208 I CB 2.126 40.142 38.000 0.025 0.000 1.231 208 I HN 0.103 nan 8.210 nan 0.000 0.427 209 E N 4.182 124.411 120.200 0.048 0.000 2.480 209 E HA -0.104 4.246 4.350 -0.000 0.000 0.258 209 E C 0.125 176.779 176.600 0.091 0.000 0.984 209 E CA 0.249 56.690 56.400 0.069 0.000 0.930 209 E CB 0.595 30.317 29.700 0.037 0.000 0.936 209 E HN 0.553 nan 8.360 nan 0.000 0.466 210 F N 5.208 125.161 119.950 0.005 0.000 2.095 210 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 210 F C 1.502 177.307 175.800 0.007 0.000 1.104 210 F CA 1.840 59.844 58.000 0.007 0.000 1.232 210 F CB 0.132 39.137 39.000 0.008 0.000 0.987 210 F HN 0.585 nan 8.300 nan 0.000 0.475 211 D N 0.167 120.536 120.400 -0.051 0.000 2.263 211 D HA -0.185 4.454 4.640 -0.000 0.000 0.208 211 D C 2.103 178.309 176.300 -0.157 0.000 0.971 211 D CA 0.941 54.854 54.000 -0.145 0.000 0.867 211 D CB -0.275 40.526 40.800 0.003 0.000 0.929 211 D HN 0.402 nan 8.370 nan 0.000 0.492 212 K N 0.255 120.590 120.400 -0.108 0.000 2.116 212 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 212 K C 2.054 178.582 176.600 -0.120 0.000 1.052 212 K CA 0.243 56.480 56.287 -0.083 0.000 0.952 212 K CB 0.064 32.540 32.500 -0.040 0.000 0.729 212 K HN -0.040 nan 8.250 nan 0.000 0.446 213 L N 2.043 123.166 121.223 -0.167 0.000 2.023 213 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 213 L C 2.288 179.011 176.870 -0.245 0.000 1.073 213 L CA 1.864 56.601 54.840 -0.171 0.000 0.745 213 L CB -0.658 41.313 42.059 -0.147 0.000 0.900 213 L HN 0.086 nan 8.230 nan 0.000 0.435 214 K N -0.812 119.309 120.400 -0.464 0.000 2.113 214 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 214 K C 1.895 178.359 176.600 -0.227 0.000 1.047 214 K CA 1.620 57.644 56.287 -0.438 0.000 0.928 214 K CB -0.675 31.388 32.500 -0.729 0.000 0.716 214 K HN 0.482 nan 8.250 nan 0.000 0.446 215 G N 0.806 109.491 108.800 -0.191 0.000 2.443 215 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 215 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 215 G C 1.320 176.169 174.900 -0.084 0.000 1.131 215 G CA 0.869 45.903 45.100 -0.111 0.000 0.775 215 G HN 0.344 nan 8.290 nan 0.000 0.547 216 M N 0.669 120.216 119.600 -0.089 0.000 2.299 216 M HA 0.298 4.778 4.480 -0.000 0.000 0.264 216 M C 2.032 178.299 176.300 -0.055 0.000 1.095 216 M CA 1.022 56.285 55.300 -0.062 0.000 1.165 216 M CB -0.008 32.559 32.600 -0.055 0.000 1.349 216 M HN 0.299 nan 8.290 nan 0.000 0.446 217 I N -2.508 118.024 120.570 -0.064 0.000 4.025 217 I HA 0.576 4.746 4.170 -0.000 0.000 0.336 217 I C 0.515 176.606 176.117 -0.043 0.000 1.390 217 I CA -0.015 61.259 61.300 -0.043 0.000 1.099 217 I CB -0.411 37.573 38.000 -0.027 0.000 1.049 217 I HN 0.342 nan 8.210 nan 0.000 0.394 218 G N 2.306 111.068 108.800 -0.064 0.000 2.692 218 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.686 218 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.686 218 G C 0.104 174.969 174.900 -0.058 0.000 1.243 218 G CA 0.143 45.211 45.100 -0.052 0.000 0.782 218 G HN 0.524 nan 8.290 nan 0.000 0.625 219 E N 0.610 120.789 120.200 -0.036 0.000 2.051 219 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 219 E C 2.766 179.423 176.600 0.095 0.000 0.991 219 E CA 2.105 58.517 56.400 0.020 0.000 0.799 219 E CB -0.213 29.528 29.700 0.069 0.000 0.748 219 E HN 1.159 nan 8.360 nan 0.000 0.449 220 A N 1.311 124.170 122.820 0.064 0.000 1.877 220 A HA -0.200 4.119 4.320 -0.000 0.000 0.216 220 A C 2.084 179.735 177.584 0.111 0.000 1.186 220 A CA 1.795 53.878 52.037 0.076 0.000 0.620 220 A CB -0.399 18.615 19.000 0.023 0.000 0.822 220 A HN 0.168 nan 8.150 nan 0.000 0.443 221 K N -0.407 120.041 120.400 0.079 0.000 2.148 221 K HA 0.013 4.332 4.320 -0.000 0.000 0.204 221 K C 2.298 179.008 176.600 0.184 0.000 1.050 221 K CA 0.916 57.286 56.287 0.138 0.000 0.942 221 K CB -0.277 32.266 32.500 0.072 0.000 0.724 221 K HN 0.446 nan 8.250 nan 0.000 0.446 222 A N 2.090 124.977 122.820 0.112 0.000 1.877 222 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 222 A C 1.914 179.648 177.584 0.250 0.000 1.186 222 A CA 1.483 53.586 52.037 0.110 0.000 0.620 222 A CB -0.275 18.686 19.000 -0.066 0.000 0.822 222 A HN 0.167 nan 8.150 nan 0.000 0.443 223 K N -1.704 118.885 120.400 0.316 0.000 2.097 223 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 223 K C 1.984 178.728 176.600 0.240 0.000 1.049 223 K CA 1.632 58.095 56.287 0.293 0.000 0.933 223 K CB -0.398 32.248 32.500 0.243 0.000 0.717 223 K HN 0.617 nan 8.250 nan 0.000 0.442 224 Y N 1.958 122.328 120.300 0.117 0.000 2.097 224 Y HA -0.220 4.329 4.550 -0.000 0.000 0.282 224 Y C 1.788 177.741 175.900 0.090 0.000 1.152 224 Y CA 1.445 59.614 58.100 0.114 0.000 1.136 224 Y CB -0.444 38.060 38.460 0.073 0.000 0.975 224 Y HN -0.085 nan 8.280 nan 0.000 0.498 225 L N -0.393 120.800 121.223 -0.050 0.000 2.083 225 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 225 L C 2.515 179.336 176.870 -0.082 0.000 1.083 225 L CA 1.398 56.126 54.840 -0.187 0.000 0.752 225 L CB -0.550 41.480 42.059 -0.049 0.000 0.899 225 L HN 0.280 nan 8.230 nan 0.000 0.433 226 I N -0.290 120.297 120.570 0.029 0.000 2.226 226 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 226 I C 2.830 178.965 176.117 0.032 0.000 1.100 226 I CA 1.570 62.900 61.300 0.051 0.000 1.374 226 I CB -0.343 37.722 38.000 0.110 0.000 1.057 226 I HN 0.363 nan 8.210 nan 0.000 0.413 227 S N 1.327 117.056 115.700 0.049 0.000 2.383 227 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 227 S C 2.004 176.652 174.600 0.081 0.000 1.030 227 S CA 1.065 59.311 58.200 0.077 0.000 1.002 227 S CB -0.858 62.425 63.200 0.139 0.000 0.829 227 S HN 0.417 nan 8.310 nan 0.000 0.467 228 L N 1.127 122.343 121.223 -0.011 0.000 2.093 228 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 228 L C 3.175 180.069 176.870 0.040 0.000 1.085 228 L CA 1.068 55.895 54.840 -0.023 0.000 0.755 228 L CB -0.736 41.144 42.059 -0.299 0.000 0.904 228 L HN 0.490 nan 8.230 nan 0.000 0.435 229 A N 0.025 122.847 122.820 0.002 0.000 1.969 229 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 229 A C 2.226 179.826 177.584 0.026 0.000 1.169 229 A CA 1.137 53.185 52.037 0.018 0.000 0.635 229 A CB -0.353 18.652 19.000 0.008 0.000 0.810 229 A HN 0.330 nan 8.150 nan 0.000 0.445 230 R N -0.805 119.713 120.500 0.030 0.000 2.313 230 R HA 0.021 4.360 4.340 -0.000 0.000 0.199 230 R C 0.008 176.327 176.300 0.031 0.000 0.958 230 R CA 0.502 56.617 56.100 0.024 0.000 1.047 230 R CB -0.018 30.294 30.300 0.020 0.000 0.955 230 R HN 0.422 nan 8.270 nan 0.000 0.481 231 D N 1.490 121.922 120.400 0.052 0.000 2.751 231 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 231 D C -0.410 175.934 176.300 0.073 0.000 1.149 231 D CA 1.032 55.069 54.000 0.061 0.000 0.682 231 D CB -0.849 39.952 40.800 0.003 0.000 1.068 231 D HN 0.482 nan 8.370 nan 0.000 0.429 232 E N -0.649 119.605 120.200 0.090 0.000 2.624 232 E HA 0.024 4.374 4.350 -0.000 0.000 0.210 232 E C -0.011 176.646 176.600 0.094 0.000 0.997 232 E CA -0.557 55.884 56.400 0.068 0.000 0.999 232 E CB 0.462 30.183 29.700 0.034 0.000 1.040 232 E HN 0.438 nan 8.360 nan 0.000 0.469 233 Y N 3.650 123.970 120.300 0.034 0.000 2.465 233 Y HA 0.058 4.608 4.550 -0.000 0.000 0.331 233 Y C -0.276 175.653 175.900 0.048 0.000 1.102 233 Y CA -0.321 57.803 58.100 0.040 0.000 1.358 233 Y CB 0.330 38.812 38.460 0.036 0.000 1.213 233 Y HN 0.012 nan 8.280 nan 0.000 0.525 234 N N 5.236 123.558 118.700 -0.629 0.000 2.397 234 N HA 0.275 5.015 4.740 -0.000 0.000 0.291 234 N C -1.975 173.182 175.510 -0.588 0.000 1.065 234 N CA -0.695 52.069 53.050 -0.476 0.000 0.884 234 N CB 2.096 40.470 38.487 -0.190 0.000 1.551 234 N HN 0.597 nan 8.380 nan 0.000 0.487 235 E N 2.147 122.063 120.200 -0.474 0.000 2.294 235 E HA 0.374 4.723 4.350 -0.000 0.000 0.272 235 E C -2.614 173.904 176.600 -0.135 0.000 0.896 235 E CA -1.080 55.147 56.400 -0.290 0.000 0.802 235 E CB 2.962 32.495 29.700 -0.278 0.000 1.267 235 E HN 0.535 nan 8.360 nan 0.000 0.406 236 P HA 0.265 nan 4.420 nan 0.000 0.272 236 P C -0.023 177.256 177.300 -0.034 0.000 1.230 236 P CA -0.609 62.465 63.100 -0.044 0.000 0.788 236 P CB 0.925 32.607 31.700 -0.031 0.000 0.949 237 I N 2.684 123.252 120.570 -0.003 0.000 2.436 237 I HA 0.144 4.313 4.170 -0.000 0.000 0.289 237 I C 1.336 177.470 176.117 0.028 0.000 1.083 237 I CA 0.319 61.630 61.300 0.018 0.000 1.372 237 I CB -0.372 37.671 38.000 0.071 0.000 1.408 237 I HN 0.338 nan 8.210 nan 0.000 0.516 238 R N 3.297 123.813 120.500 0.026 0.000 2.807 238 R HA 0.567 4.906 4.340 -0.000 0.000 0.276 238 R C -0.906 175.422 176.300 0.046 0.000 0.979 238 R CA -0.709 55.409 56.100 0.030 0.000 0.928 238 R CB 0.615 30.924 30.300 0.014 0.000 1.191 238 R HN 0.390 nan 8.270 nan 0.000 0.471 239 T N 3.100 117.681 114.554 0.045 0.000 2.866 239 T HA 0.001 4.351 4.350 -0.000 0.000 0.293 239 T C 0.438 175.168 174.700 0.050 0.000 1.005 239 T CA 0.195 62.325 62.100 0.050 0.000 1.162 239 T CB -0.105 68.788 68.868 0.042 0.000 0.968 239 T HN 0.555 nan 8.240 nan 0.000 0.530 240 R N 1.619 122.154 120.500 0.058 0.000 2.357 240 R HA 0.567 4.906 4.340 -0.000 0.000 0.296 240 R C -1.380 174.954 176.300 0.057 0.000 1.052 240 R CA -0.706 55.429 56.100 0.058 0.000 0.988 240 R CB 0.720 31.060 30.300 0.067 0.000 1.025 240 R HN 0.351 nan 8.270 nan 0.000 0.469 241 V N 4.144 124.095 119.914 0.062 0.000 2.483 241 V HA 0.373 4.493 4.120 -0.000 0.000 0.297 241 V C 0.082 176.236 176.094 0.100 0.000 1.027 241 V CA -0.977 61.368 62.300 0.076 0.000 0.855 241 V CB 1.364 33.235 31.823 0.079 0.000 0.995 241 V HN 0.815 nan 8.190 nan 0.000 0.424 242 R N 3.051 123.622 120.500 0.119 0.000 2.570 242 R HA 0.160 4.500 4.340 -0.000 0.000 0.277 242 R C 0.701 177.155 176.300 0.257 0.000 1.039 242 R CA 0.295 56.490 56.100 0.159 0.000 1.065 242 R CB 0.501 30.894 30.300 0.154 0.000 0.964 242 R HN 0.661 nan 8.270 nan 0.000 0.428 243 K N 0.863 121.361 120.400 0.163 0.000 2.353 243 K HA 0.083 4.402 4.320 -0.000 0.000 0.195 243 K C -0.510 176.028 176.600 -0.104 0.000 1.031 243 K CA 0.248 56.563 56.287 0.047 0.000 1.079 243 K CB 0.725 33.210 32.500 -0.024 0.000 0.857 243 K HN 0.694 nan 8.250 nan 0.000 0.535 244 S N -0.239 115.537 115.700 0.127 0.000 2.537 244 S HA 0.553 5.023 4.470 -0.000 0.000 0.271 244 S C -1.009 173.782 174.600 0.318 0.000 1.148 244 S CA -1.034 57.247 58.200 0.134 0.000 0.868 244 S CB 1.427 64.629 63.200 0.003 0.000 1.115 244 S HN 0.010 nan 8.310 nan 0.000 0.461 245 I N 1.304 122.121 120.570 0.413 0.000 2.619 245 I HA 0.801 4.970 4.170 -0.000 0.000 0.292 245 I C 0.332 176.621 176.117 0.287 0.000 1.100 245 I CA -0.550 60.926 61.300 0.293 0.000 1.043 245 I CB 2.245 40.383 38.000 0.231 0.000 1.239 245 I HN 1.111 nan 8.210 nan 0.000 0.420 246 G N 3.791 112.714 108.800 0.205 0.000 2.548 246 G HA2 0.718 4.678 3.960 -0.000 0.000 0.301 246 G HA3 0.718 4.678 3.960 -0.000 0.000 0.301 246 G C -2.045 172.947 174.900 0.153 0.000 1.349 246 G CA -0.688 44.528 45.100 0.193 0.000 0.792 246 G HN 0.581 nan 8.290 nan 0.000 0.481 247 R N -0.743 119.838 120.500 0.136 0.000 2.566 247 R HA 0.677 5.017 4.340 -0.000 0.000 0.271 247 R C -2.029 174.323 176.300 0.087 0.000 1.071 247 R CA -0.696 55.475 56.100 0.118 0.000 0.915 247 R CB 1.677 32.067 30.300 0.150 0.000 1.228 247 R HN 0.690 nan 8.270 nan 0.000 0.449 248 I N 6.222 126.833 120.570 0.068 0.000 2.478 248 I HA 0.470 4.639 4.170 -0.000 0.000 0.287 248 I C -1.308 174.836 176.117 0.046 0.000 1.042 248 I CA -0.718 60.608 61.300 0.044 0.000 1.067 248 I CB 1.940 39.953 38.000 0.022 0.000 1.233 248 I HN 0.616 nan 8.210 nan 0.000 0.431 249 V N 3.965 123.906 119.914 0.045 0.000 2.555 249 V HA 0.636 4.755 4.120 -0.000 0.000 0.302 249 V C 0.195 176.270 176.094 -0.031 0.000 1.038 249 V CA -0.477 61.852 62.300 0.048 0.000 0.887 249 V CB 1.318 33.219 31.823 0.131 0.000 0.991 249 V HN 0.743 nan 8.190 nan 0.000 0.434 250 T N 6.407 120.941 114.554 -0.034 0.000 2.870 250 T HA 0.407 4.757 4.350 -0.000 0.000 0.300 250 T C 0.191 174.763 174.700 -0.212 0.000 0.989 250 T CA 0.056 62.097 62.100 -0.098 0.000 1.139 250 T CB 0.439 69.281 68.868 -0.044 0.000 0.920 250 T HN 0.705 nan 8.240 nan 0.000 0.537 251 M N 2.190 121.545 119.600 -0.408 0.000 2.267 251 M HA 0.303 4.783 4.480 -0.000 0.000 0.303 251 M C 1.695 177.849 176.300 -0.242 0.000 1.164 251 M CA -0.814 54.021 55.300 -0.775 0.000 1.060 251 M CB 0.738 32.772 32.600 -0.942 0.000 1.455 251 M HN 0.493 nan 8.290 nan 0.000 0.483 252 K N 1.603 121.985 120.400 -0.030 0.000 1.965 252 K HA -0.079 4.241 4.320 -0.000 0.000 0.214 252 K C 0.231 176.849 176.600 0.031 0.000 1.046 252 K CA 1.629 57.976 56.287 0.100 0.000 0.944 252 K CB 0.174 32.794 32.500 0.200 0.000 0.726 252 K HN 0.676 nan 8.250 nan 0.000 0.441 253 R N 0.397 120.908 120.500 0.019 0.000 2.621 253 R HA 0.408 4.748 4.340 -0.000 0.000 0.292 253 R C -1.020 175.263 176.300 -0.029 0.000 0.969 253 R CA -0.911 55.192 56.100 0.006 0.000 0.887 253 R CB 0.850 31.168 30.300 0.030 0.000 1.180 253 R HN -0.088 nan 8.270 nan 0.000 0.450 254 N N 1.042 119.722 118.700 -0.033 0.000 2.283 254 N HA 0.069 4.808 4.740 -0.000 0.000 0.236 254 N C -0.562 174.931 175.510 -0.028 0.000 1.252 254 N CA 0.611 53.635 53.050 -0.043 0.000 0.856 254 N CB 0.724 39.195 38.487 -0.027 0.000 1.099 254 N HN 0.734 nan 8.380 nan 0.000 0.444 255 S N -0.420 115.260 115.700 -0.034 0.000 2.627 255 S HA 0.518 4.988 4.470 -0.000 0.000 0.268 255 S C -1.307 173.281 174.600 -0.020 0.000 1.130 255 S CA -0.953 57.237 58.200 -0.017 0.000 0.819 255 S CB 0.723 63.921 63.200 -0.003 0.000 1.100 255 S HN 0.752 nan 8.310 nan 0.000 0.465 256 R N 1.587 122.081 120.500 -0.010 0.000 2.615 256 R HA 0.352 4.691 4.340 -0.000 0.000 0.448 256 R C -0.420 175.878 176.300 -0.004 0.000 1.009 256 R CA -0.652 55.441 56.100 -0.011 0.000 1.111 256 R CB -0.276 30.018 30.300 -0.010 0.000 1.461 256 R HN 0.395 nan 8.270 nan 0.000 0.587 257 N N 1.939 120.639 118.700 0.001 0.000 2.439 257 N HA 0.030 4.770 4.740 -0.000 0.000 0.249 257 N C 0.702 176.214 175.510 0.004 0.000 1.003 257 N CA -0.256 52.798 53.050 0.007 0.000 0.942 257 N CB 1.478 39.974 38.487 0.015 0.000 1.115 257 N HN 0.170 nan 8.380 nan 0.000 0.505 258 L N 4.378 125.601 121.223 0.000 0.000 1.990 258 L HA -0.149 4.191 4.340 -0.000 0.000 0.213 258 L C 1.913 178.777 176.870 -0.011 0.000 1.072 258 L CA 1.944 56.778 54.840 -0.009 0.000 0.755 258 L CB -0.520 41.539 42.059 0.001 0.000 0.889 258 L HN 0.579 nan 8.230 nan 0.000 0.432 259 E N -0.419 119.787 120.200 0.009 0.000 2.204 259 E HA -0.272 4.077 4.350 -0.000 0.000 0.195 259 E C 2.089 178.700 176.600 0.018 0.000 0.990 259 E CA 1.292 57.704 56.400 0.020 0.000 0.821 259 E CB -0.075 29.644 29.700 0.032 0.000 0.750 259 E HN 0.727 nan 8.360 nan 0.000 0.477 260 E N 0.039 120.254 120.200 0.025 0.000 2.299 260 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 260 E C 1.847 178.500 176.600 0.088 0.000 0.998 260 E CA 0.245 56.676 56.400 0.052 0.000 0.851 260 E CB 0.165 29.898 29.700 0.056 0.000 0.795 260 E HN 0.203 nan 8.360 nan 0.000 0.492 261 I N 0.227 120.820 120.570 0.039 0.000 3.035 261 I HA -0.072 4.098 4.170 -0.000 0.000 0.271 261 I C 2.118 178.198 176.117 -0.061 0.000 1.190 261 I CA 0.096 61.426 61.300 0.051 0.000 1.472 261 I CB -0.033 37.957 38.000 -0.017 0.000 1.116 261 I HN -0.042 nan 8.210 nan 0.000 0.443 262 K N 1.329 121.611 120.400 -0.198 0.000 2.052 262 K HA -0.221 4.098 4.320 -0.000 0.000 0.215 262 K C -0.409 175.864 176.600 -0.545 0.000 1.053 262 K CA 2.115 58.061 56.287 -0.569 0.000 0.934 262 K CB -1.515 30.744 32.500 -0.403 0.000 0.717 262 K HN 0.229 nan 8.250 nan 0.000 0.450 263 P HA -0.197 nan 4.420 nan 0.000 0.215 263 P C 1.087 178.324 177.300 -0.105 0.000 1.163 263 P CA 1.516 64.570 63.100 -0.076 0.000 0.894 263 P CB -0.105 31.506 31.700 -0.148 0.000 0.791 264 Y N -1.272 118.989 120.300 -0.065 0.000 2.128 264 Y HA -0.169 4.381 4.550 -0.001 0.000 0.284 264 Y C 2.332 178.195 175.900 -0.061 0.000 1.154 264 Y CA 1.035 59.110 58.100 -0.042 0.000 1.149 264 Y CB -1.372 37.062 38.460 -0.045 0.000 0.976 264 Y HN -0.121 nan 8.280 nan 0.000 0.505 265 L N -1.039 120.179 121.223 -0.008 0.000 2.017 265 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 265 L C 1.932 178.778 176.870 -0.040 0.000 1.073 265 L CA 1.759 56.541 54.840 -0.097 0.000 0.745 265 L CB -0.985 40.907 42.059 -0.279 0.000 0.894 265 L HN 0.074 nan 8.230 nan 0.000 0.432 266 F N -0.075 119.832 119.950 -0.072 0.000 2.216 266 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 266 F C 2.748 178.526 175.800 -0.038 0.000 1.085 266 F CA 1.233 59.123 58.000 -0.183 0.000 1.326 266 F CB -1.023 37.926 39.000 -0.086 0.000 1.027 266 F HN 0.137 nan 8.300 nan 0.000 0.497 267 R N 0.379 120.989 120.500 0.183 0.000 2.073 267 R HA -0.128 4.211 4.340 -0.000 0.000 0.234 267 R C 2.391 178.784 176.300 0.155 0.000 1.134 267 R CA 1.416 57.600 56.100 0.140 0.000 0.952 267 R CB -0.495 29.858 30.300 0.087 0.000 0.850 267 R HN 0.201 nan 8.270 nan 0.000 0.433 268 A N 0.758 123.670 122.820 0.154 0.000 1.972 268 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 268 A C 2.106 179.837 177.584 0.245 0.000 1.169 268 A CA 1.289 53.429 52.037 0.173 0.000 0.635 268 A CB -0.469 18.613 19.000 0.137 0.000 0.810 268 A HN 0.361 nan 8.150 nan 0.000 0.446 269 I N -0.631 120.085 120.570 0.244 0.000 2.252 269 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 269 I C 2.384 178.719 176.117 0.363 0.000 1.102 269 I CA 1.054 62.565 61.300 0.352 0.000 1.385 269 I CB -0.352 37.731 38.000 0.138 0.000 1.064 269 I HN 0.274 nan 8.210 nan 0.000 0.414 270 E N 0.985 121.342 120.200 0.261 0.000 2.072 270 E HA -0.191 4.158 4.350 -0.000 0.000 0.191 270 E C 2.011 178.766 176.600 0.259 0.000 0.985 270 E CA 1.134 57.682 56.400 0.247 0.000 0.801 270 E CB -0.184 29.624 29.700 0.181 0.000 0.750 270 E HN 0.548 nan 8.360 nan 0.000 0.452 271 E N 0.464 120.800 120.200 0.227 0.000 2.150 271 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 271 E C 2.141 178.908 176.600 0.278 0.000 0.985 271 E CA 0.818 57.354 56.400 0.227 0.000 0.814 271 E CB 0.072 29.876 29.700 0.173 0.000 0.752 271 E HN 0.031 nan 8.360 nan 0.000 0.466 272 S N 0.223 116.103 115.700 0.300 0.000 2.357 272 S HA -0.120 4.350 4.470 -0.000 0.000 0.221 272 S C 1.690 176.364 174.600 0.122 0.000 1.031 272 S CA 0.805 59.174 58.200 0.283 0.000 0.982 272 S CB -0.304 63.205 63.200 0.516 0.000 0.853 272 S HN 0.315 nan 8.310 nan 0.000 0.458 273 Y N -0.032 120.299 120.300 0.051 0.000 2.403 273 Y HA -0.150 4.400 4.550 -0.001 0.000 0.291 273 Y C 2.226 178.145 175.900 0.032 0.000 1.143 273 Y CA 1.242 59.315 58.100 -0.045 0.000 1.257 273 Y CB -0.242 38.194 38.460 -0.041 0.000 0.984 273 Y HN 0.353 nan 8.280 nan 0.000 0.550 274 Y N 0.750 121.106 120.300 0.095 0.000 2.184 274 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 274 Y C 2.047 177.946 175.900 -0.003 0.000 1.129 274 Y CA 1.446 59.574 58.100 0.047 0.000 1.144 274 Y CB -0.286 38.208 38.460 0.058 0.000 0.995 274 Y HN -0.134 nan 8.280 nan 0.000 0.513 275 K N 0.034 120.398 120.400 -0.059 0.000 2.211 275 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 275 K C 2.033 178.505 176.600 -0.214 0.000 1.050 275 K CA 1.218 57.407 56.287 -0.163 0.000 0.945 275 K CB -0.210 32.291 32.500 0.001 0.000 0.732 275 K HN 0.368 nan 8.250 nan 0.000 0.451 276 L N 0.783 121.865 121.223 -0.233 0.000 2.017 276 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 276 L C 0.307 176.986 176.870 -0.318 0.000 1.073 276 L CA 0.838 55.469 54.840 -0.348 0.000 0.745 276 L CB -0.637 41.131 42.059 -0.485 0.000 0.894 276 L HN 0.349 nan 8.230 nan 0.000 0.432 277 D N 0.258 120.505 120.400 -0.254 0.000 3.478 277 D HA -0.255 4.385 4.640 -0.000 0.000 0.219 277 D C 0.540 176.733 176.300 -0.178 0.000 1.143 277 D CA 0.661 54.540 54.000 -0.202 0.000 1.047 277 D CB -0.017 40.637 40.800 -0.243 0.000 0.820 277 D HN 0.293 nan 8.370 nan 0.000 0.393 278 K N -0.087 120.228 120.400 -0.141 0.000 3.154 278 K HA -0.224 4.096 4.320 -0.000 0.000 0.381 278 K C 0.587 177.098 176.600 -0.148 0.000 0.570 278 K CA 1.512 57.730 56.287 -0.115 0.000 1.679 278 K CB -1.604 30.837 32.500 -0.099 0.000 1.050 278 K HN 0.672 nan 8.250 nan 0.000 0.446 279 R N 1.456 121.804 120.500 -0.254 0.000 2.489 279 R HA 0.185 4.525 4.340 -0.000 0.000 0.287 279 R C 0.237 176.387 176.300 -0.250 0.000 1.053 279 R CA 0.074 55.966 56.100 -0.346 0.000 1.036 279 R CB 0.292 30.133 30.300 -0.765 0.000 0.966 279 R HN 0.045 nan 8.270 nan 0.000 0.432 280 I N 6.343 126.874 120.570 -0.064 0.000 2.354 280 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 280 I C -2.111 174.128 176.117 0.203 0.000 1.007 280 I CA -3.098 58.220 61.300 0.030 0.000 1.167 280 I CB 1.280 39.312 38.000 0.053 0.000 1.320 280 I HN 0.366 nan 8.210 nan 0.000 0.458 281 P HA 0.301 nan 4.420 nan 0.000 0.284 281 P C -0.100 177.315 177.300 0.192 0.000 1.253 281 P CA -0.440 62.861 63.100 0.335 0.000 0.800 281 P CB 1.640 33.585 31.700 0.408 0.000 0.961 282 K N 0.954 121.446 120.400 0.154 0.000 2.354 282 K HA 0.360 4.680 4.320 -0.000 0.000 0.194 282 K C 0.612 177.333 176.600 0.202 0.000 1.038 282 K CA 0.061 56.425 56.287 0.128 0.000 1.052 282 K CB 0.796 33.352 32.500 0.094 0.000 0.861 282 K HN 0.514 nan 8.250 nan 0.000 0.535 283 A N 1.476 124.411 122.820 0.191 0.000 2.401 283 A HA 0.721 5.040 4.320 -0.000 0.000 0.310 283 A C -1.383 176.330 177.584 0.215 0.000 1.075 283 A CA -0.681 51.470 52.037 0.190 0.000 0.746 283 A CB 1.368 20.439 19.000 0.118 0.000 1.277 283 A HN 0.202 nan 8.150 nan 0.000 0.425 284 I N 1.289 121.916 120.570 0.094 0.000 2.656 284 I HA 0.501 4.670 4.170 -0.000 0.000 0.292 284 I C -1.591 174.358 176.117 -0.280 0.000 1.144 284 I CA -0.389 60.881 61.300 -0.050 0.000 1.038 284 I CB 1.699 39.760 38.000 0.101 0.000 1.244 284 I HN 0.784 nan 8.210 nan 0.000 0.420 285 H N 5.933 124.897 119.070 -0.176 0.000 2.600 285 H HA 0.455 5.011 4.556 -0.000 0.000 0.357 285 H C -1.179 174.062 175.328 -0.145 0.000 1.106 285 H CA -0.650 55.328 56.048 -0.117 0.000 1.193 285 H CB 2.725 32.428 29.762 -0.100 0.000 1.594 285 H HN 0.259 nan 8.280 nan 0.000 0.526 286 V N 3.894 123.802 119.914 -0.010 0.000 2.427 286 V HA 0.210 4.330 4.120 -0.000 0.000 0.286 286 V C -0.022 176.071 176.094 -0.002 0.000 1.034 286 V CA -0.615 61.669 62.300 -0.027 0.000 0.893 286 V CB 1.746 33.553 31.823 -0.026 0.000 0.982 286 V HN 0.422 nan 8.190 nan 0.000 0.452 287 V N 4.207 124.113 119.914 -0.013 0.000 2.495 287 V HA 0.848 4.967 4.120 -0.000 0.000 0.298 287 V C 0.168 176.250 176.094 -0.019 0.000 1.031 287 V CA -0.510 61.784 62.300 -0.010 0.000 0.871 287 V CB 1.653 33.468 31.823 -0.013 0.000 0.988 287 V HN 0.973 nan 8.190 nan 0.000 0.432 288 A N 4.256 127.064 122.820 -0.020 0.000 2.365 288 A HA 0.884 5.204 4.320 -0.000 0.000 0.318 288 A C -0.915 176.653 177.584 -0.027 0.000 1.091 288 A CA -0.598 51.422 52.037 -0.028 0.000 0.763 288 A CB 1.822 20.804 19.000 -0.030 0.000 1.248 288 A HN 0.652 nan 8.150 nan 0.000 0.442 289 V N 2.734 122.628 119.914 -0.033 0.000 2.370 289 V HA 0.444 4.564 4.120 -0.000 0.000 0.283 289 V C 0.856 176.931 176.094 -0.032 0.000 1.023 289 V CA -0.159 62.124 62.300 -0.029 0.000 0.857 289 V CB 1.218 33.024 31.823 -0.029 0.000 0.985 289 V HN 1.098 nan 8.190 nan 0.000 0.443 290 T N 0.691 115.230 114.554 -0.024 0.000 2.766 290 T HA 0.143 4.492 4.350 -0.000 0.000 0.295 290 T C 1.164 175.851 174.700 -0.022 0.000 1.024 290 T CA 0.093 62.179 62.100 -0.023 0.000 1.018 290 T CB 0.983 69.841 68.868 -0.017 0.000 1.002 290 T HN 0.781 nan 8.240 nan 0.000 0.532 291 E N 0.661 120.849 120.200 -0.020 0.000 2.130 291 E HA -0.240 4.109 4.350 -0.000 0.000 0.196 291 E C 1.223 177.817 176.600 -0.010 0.000 0.998 291 E CA 1.676 58.066 56.400 -0.016 0.000 0.806 291 E CB -0.191 29.501 29.700 -0.014 0.000 0.738 291 E HN 0.825 nan 8.360 nan 0.000 0.459 292 D N -0.009 120.386 120.400 -0.010 0.000 2.325 292 D HA -0.058 4.582 4.640 -0.000 0.000 0.225 292 D C 0.779 177.075 176.300 -0.007 0.000 1.096 292 D CA 0.007 54.003 54.000 -0.007 0.000 0.844 292 D CB -0.133 40.663 40.800 -0.007 0.000 0.925 292 D HN 0.427 nan 8.370 nan 0.000 0.513 293 L N -1.047 120.171 121.223 -0.009 0.000 4.613 293 L HA -0.208 4.132 4.340 -0.000 0.000 0.409 293 L C -0.101 176.763 176.870 -0.010 0.000 1.100 293 L CA 0.363 55.198 54.840 -0.009 0.000 1.029 293 L CB -1.687 40.369 42.059 -0.004 0.000 2.137 293 L HN 0.142 nan 8.230 nan 0.000 0.713 294 D N 0.755 121.148 120.400 -0.012 0.000 2.329 294 D HA 0.536 5.176 4.640 -0.000 0.000 0.246 294 D C -0.077 176.215 176.300 -0.014 0.000 1.111 294 D CA -0.141 53.851 54.000 -0.012 0.000 0.941 294 D CB 0.930 41.723 40.800 -0.012 0.000 1.169 294 D HN 0.035 nan 8.370 nan 0.000 0.441 295 I N 2.856 123.417 120.570 -0.015 0.000 2.418 295 I HA 0.332 4.501 4.170 -0.000 0.000 0.287 295 I C -0.256 175.852 176.117 -0.015 0.000 1.008 295 I CA -0.853 60.438 61.300 -0.016 0.000 1.104 295 I CB 0.931 38.921 38.000 -0.017 0.000 1.264 295 I HN 0.117 nan 8.210 nan 0.000 0.438 296 V N 6.173 126.079 119.914 -0.013 0.000 2.962 296 V HA 0.872 4.992 4.120 -0.000 0.000 0.313 296 V C -0.504 175.587 176.094 -0.004 0.000 1.099 296 V CA -0.144 62.151 62.300 -0.009 0.000 0.971 296 V CB 2.377 34.194 31.823 -0.009 0.000 1.028 296 V HN 0.973 nan 8.190 nan 0.000 0.430 297 S N 5.992 121.697 115.700 0.007 0.000 2.579 297 S HA 0.832 5.302 4.470 -0.000 0.000 0.272 297 S C -1.493 173.132 174.600 0.042 0.000 1.141 297 S CA -1.054 57.161 58.200 0.026 0.000 0.843 297 S CB 2.431 65.656 63.200 0.042 0.000 1.122 297 S HN 0.793 nan 8.310 nan 0.000 0.468 298 R N 0.351 120.877 120.500 0.044 0.000 2.574 298 R HA 0.786 5.126 4.340 -0.000 0.000 0.288 298 R C -0.121 176.161 176.300 -0.030 0.000 1.004 298 R CA -0.362 55.749 56.100 0.017 0.000 0.895 298 R CB 1.680 31.974 30.300 -0.008 0.000 1.191 298 R HN 1.079 nan 8.270 nan 0.000 0.444 299 G N 0.678 109.402 108.800 -0.126 0.000 2.733 299 G HA2 0.753 4.713 3.960 -0.000 0.000 0.288 299 G HA3 0.753 4.713 3.960 -0.000 0.000 0.288 299 G C -1.378 173.291 174.900 -0.384 0.000 1.373 299 G CA -0.561 44.230 45.100 -0.516 0.000 0.895 299 G HN 0.363 nan 8.290 nan 0.000 0.479 300 R N -0.797 119.455 120.500 -0.413 0.000 2.604 300 R HA 0.574 4.914 4.340 -0.000 0.000 0.270 300 R C -1.505 174.668 176.300 -0.211 0.000 1.052 300 R CA -0.476 55.452 56.100 -0.287 0.000 0.902 300 R CB 2.001 32.125 30.300 -0.294 0.000 1.233 300 R HN 0.569 nan 8.270 nan 0.000 0.455 301 T N 3.703 118.115 114.554 -0.236 0.000 2.797 301 T HA 0.542 4.892 4.350 -0.000 0.000 0.279 301 T C -1.006 173.562 174.700 -0.220 0.000 0.991 301 T CA -0.256 61.790 62.100 -0.089 0.000 0.979 301 T CB 0.534 69.375 68.868 -0.045 0.000 0.943 301 T HN 0.235 nan 8.240 nan 0.000 0.444 302 F N 3.193 123.081 119.950 -0.104 0.000 2.523 302 F HA 0.429 4.956 4.527 -0.000 0.000 0.329 302 F C -1.279 174.416 175.800 -0.176 0.000 1.061 302 F CA -2.470 55.414 58.000 -0.193 0.000 0.967 302 F CB 1.245 40.003 39.000 -0.404 0.000 1.218 302 F HN 0.331 nan 8.300 nan 0.000 0.480 303 P HA -0.045 nan 4.420 nan 0.000 0.242 303 P C -0.482 176.917 177.300 0.164 0.000 1.197 303 P CA 1.210 64.378 63.100 0.113 0.000 0.765 303 P CB -0.051 31.753 31.700 0.173 0.000 0.936 304 H N -2.963 116.208 119.070 0.168 0.000 2.942 304 H HA 0.543 5.099 4.556 -0.000 0.000 0.316 304 H C -0.203 175.186 175.328 0.101 0.000 1.323 304 H CA -0.955 55.160 56.048 0.112 0.000 1.144 304 H CB 0.439 30.253 29.762 0.086 0.000 1.866 304 H HN -0.156 nan 8.280 nan 0.000 0.545 305 G N 0.250 109.173 108.800 0.204 0.000 2.544 305 G HA2 0.399 4.359 3.960 -0.000 0.000 0.242 305 G HA3 0.399 4.359 3.960 -0.000 0.000 0.242 305 G C -0.230 174.725 174.900 0.091 0.000 1.247 305 G CA -0.635 44.538 45.100 0.122 0.000 0.840 305 G HN 0.482 nan 8.290 nan 0.000 0.578 306 I N 1.798 122.377 120.570 0.014 0.000 2.307 306 I HA 0.159 4.329 4.170 -0.000 0.000 0.289 306 I C 0.928 177.088 176.117 0.072 0.000 1.021 306 I CA -0.421 60.842 61.300 -0.062 0.000 1.224 306 I CB 1.266 39.216 38.000 -0.084 0.000 1.376 306 I HN 0.542 nan 8.210 nan 0.000 0.470 307 S N 5.168 120.889 115.700 0.035 0.000 2.600 307 S HA 0.139 4.609 4.470 -0.000 0.000 0.265 307 S C 1.082 175.656 174.600 -0.044 0.000 1.325 307 S CA -0.606 57.609 58.200 0.026 0.000 1.002 307 S CB 1.396 64.589 63.200 -0.012 0.000 0.921 307 S HN 0.729 nan 8.310 nan 0.000 0.554 308 K N 0.387 120.663 120.400 -0.208 0.000 2.147 308 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 308 K C 1.583 178.081 176.600 -0.168 0.000 1.049 308 K CA 1.534 57.521 56.287 -0.500 0.000 0.936 308 K CB -0.226 31.875 32.500 -0.665 0.000 0.722 308 K HN 0.678 nan 8.250 nan 0.000 0.446 309 E N -0.186 119.922 120.200 -0.154 0.000 2.077 309 E HA -0.128 4.221 4.350 -0.000 0.000 0.193 309 E C 1.886 178.487 176.600 0.002 0.000 0.989 309 E CA 1.815 58.146 56.400 -0.115 0.000 0.800 309 E CB -0.386 29.245 29.700 -0.115 0.000 0.746 309 E HN 0.270 nan 8.360 nan 0.000 0.452 310 T N 0.468 115.016 114.554 -0.010 0.000 2.746 310 T HA -0.169 4.180 4.350 -0.000 0.000 0.267 310 T C 1.937 176.675 174.700 0.063 0.000 1.039 310 T CA 1.389 63.486 62.100 -0.005 0.000 1.142 310 T CB -0.426 68.368 68.868 -0.124 0.000 0.866 310 T HN 0.293 nan 8.240 nan 0.000 0.444 311 A N 0.145 123.027 122.820 0.104 0.000 1.940 311 A HA -0.101 4.218 4.320 -0.000 0.000 0.219 311 A C 2.051 179.792 177.584 0.263 0.000 1.176 311 A CA 1.374 53.563 52.037 0.253 0.000 0.631 311 A CB -0.974 18.218 19.000 0.320 0.000 0.814 311 A HN 0.596 nan 8.150 nan 0.000 0.446 312 Y N 0.887 121.222 120.300 0.059 0.000 2.133 312 Y HA -0.223 4.327 4.550 -0.000 0.000 0.287 312 Y C 3.245 179.248 175.900 0.172 0.000 1.134 312 Y CA 1.961 60.114 58.100 0.088 0.000 1.133 312 Y CB -0.118 38.252 38.460 -0.150 0.000 0.987 312 Y HN 0.508 nan 8.280 nan 0.000 0.502 313 S N -0.403 115.457 115.700 0.266 0.000 2.368 313 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 313 S C 1.852 176.573 174.600 0.202 0.000 1.029 313 S CA 1.415 59.740 58.200 0.210 0.000 0.988 313 S CB -0.401 62.888 63.200 0.149 0.000 0.838 313 S HN 0.409 nan 8.310 nan 0.000 0.462 314 E N 2.463 122.791 120.200 0.212 0.000 2.072 314 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 314 E C 2.194 178.899 176.600 0.175 0.000 0.985 314 E CA 1.585 58.121 56.400 0.227 0.000 0.801 314 E CB -0.593 29.305 29.700 0.330 0.000 0.750 314 E HN 0.733 nan 8.360 nan 0.000 0.452 315 S N -0.651 115.154 115.700 0.175 0.000 2.383 315 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 315 S C 2.135 176.783 174.600 0.079 0.000 1.030 315 S CA 1.341 59.608 58.200 0.112 0.000 1.002 315 S CB -0.803 62.465 63.200 0.114 0.000 0.829 315 S HN 0.128 nan 8.310 nan 0.000 0.467 316 V N 2.519 122.507 119.914 0.123 0.000 2.295 316 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 316 V C 2.712 178.844 176.094 0.064 0.000 1.049 316 V CA 2.141 64.492 62.300 0.085 0.000 1.024 316 V CB -0.774 31.141 31.823 0.152 0.000 0.648 316 V HN 0.513 nan 8.190 nan 0.000 0.447 317 K N -0.133 120.317 120.400 0.084 0.000 2.063 317 K HA -0.144 4.175 4.320 -0.000 0.000 0.208 317 K C 2.082 178.704 176.600 0.036 0.000 1.048 317 K CA 1.437 57.761 56.287 0.062 0.000 0.928 317 K CB -0.323 32.224 32.500 0.077 0.000 0.713 317 K HN 0.374 nan 8.250 nan 0.000 0.442 318 L N 0.487 121.731 121.223 0.035 0.000 2.109 318 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 318 L C 2.402 179.272 176.870 -0.000 0.000 1.086 318 L CA 0.373 55.218 54.840 0.008 0.000 0.760 318 L CB -0.379 41.680 42.059 -0.001 0.000 0.910 318 L HN 0.169 nan 8.230 nan 0.000 0.437 319 L N -0.367 120.855 121.223 -0.002 0.000 2.093 319 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 319 L C 2.527 179.391 176.870 -0.010 0.000 1.085 319 L CA 1.686 56.517 54.840 -0.016 0.000 0.755 319 L CB -0.614 41.423 42.059 -0.037 0.000 0.904 319 L HN 0.226 nan 8.230 nan 0.000 0.435 320 Q N -0.286 119.515 119.800 0.001 0.000 2.096 320 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 320 Q C 2.293 178.295 176.000 0.002 0.000 0.982 320 Q CA 1.991 57.797 55.803 0.005 0.000 0.850 320 Q CB -0.216 28.532 28.738 0.016 0.000 0.901 320 Q HN 0.556 nan 8.270 nan 0.000 0.422 321 K N 0.754 121.155 120.400 0.002 0.000 2.057 321 K HA -0.149 4.170 4.320 -0.000 0.000 0.207 321 K C 1.998 178.596 176.600 -0.004 0.000 1.049 321 K CA 0.993 57.279 56.287 -0.001 0.000 0.931 321 K CB -0.048 32.449 32.500 -0.004 0.000 0.714 321 K HN 0.140 nan 8.250 nan 0.000 0.440 322 I N 0.720 121.286 120.570 -0.006 0.000 2.163 322 I HA -0.288 3.881 4.170 -0.000 0.000 0.240 322 I C 2.106 178.218 176.117 -0.009 0.000 1.081 322 I CA 0.619 61.914 61.300 -0.008 0.000 1.353 322 I CB -0.226 37.767 38.000 -0.012 0.000 1.054 322 I HN 0.140 nan 8.210 nan 0.000 0.407 323 L N 0.854 122.071 121.223 -0.009 0.000 2.043 323 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 323 L C 2.564 179.431 176.870 -0.005 0.000 1.075 323 L CA 1.973 56.808 54.840 -0.008 0.000 0.752 323 L CB -0.928 41.127 42.059 -0.008 0.000 0.891 323 L HN 0.379 nan 8.230 nan 0.000 0.432 324 E N -0.392 119.806 120.200 -0.003 0.000 2.076 324 E HA -0.195 4.154 4.350 -0.000 0.000 0.190 324 E C 1.399 177.997 176.600 -0.003 0.000 0.979 324 E CA 1.093 57.492 56.400 -0.002 0.000 0.807 324 E CB -0.042 29.658 29.700 0.000 0.000 0.761 324 E HN 0.597 nan 8.360 nan 0.000 0.454 325 E N 0.448 120.646 120.200 -0.004 0.000 2.476 325 E HA 0.034 4.384 4.350 -0.000 0.000 0.191 325 E C -0.547 176.050 176.600 -0.005 0.000 1.064 325 E CA -0.037 56.361 56.400 -0.004 0.000 0.866 325 E CB 0.403 30.100 29.700 -0.005 0.000 0.952 325 E HN 0.098 nan 8.360 nan 0.000 0.492 326 D N 0.438 120.835 120.400 -0.006 0.000 2.764 326 D HA -0.031 4.609 4.640 -0.000 0.000 0.227 326 D C 0.491 176.787 176.300 -0.007 0.000 1.347 326 D CA -0.054 53.942 54.000 -0.007 0.000 0.953 326 D CB 1.193 41.987 40.800 -0.009 0.000 1.476 326 D HN 0.116 nan 8.370 nan 0.000 0.585 327 E N 2.961 123.157 120.200 -0.006 0.000 2.150 327 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 327 E C 0.261 176.857 176.600 -0.007 0.000 0.985 327 E CA 0.262 56.658 56.400 -0.006 0.000 0.814 327 E CB 0.322 30.019 29.700 -0.005 0.000 0.752 327 E HN 0.282 nan 8.360 nan 0.000 0.466 328 R N 1.436 121.931 120.500 -0.009 0.000 2.861 328 R HA 0.113 4.453 4.340 -0.000 0.000 0.268 328 R C 0.051 176.344 176.300 -0.013 0.000 1.027 328 R CA 0.285 56.379 56.100 -0.010 0.000 1.163 328 R CB 0.361 30.655 30.300 -0.011 0.000 1.060 328 R HN 0.055 nan 8.270 nan 0.000 0.483 329 K N 1.191 121.582 120.400 -0.014 0.000 2.118 329 K HA 0.303 4.622 4.320 -0.000 0.000 0.267 329 K C -0.132 176.452 176.600 -0.026 0.000 0.991 329 K CA -0.384 55.892 56.287 -0.018 0.000 0.916 329 K CB 0.945 33.436 32.500 -0.016 0.000 1.041 329 K HN 0.354 nan 8.250 nan 0.000 0.455 330 I N 2.730 123.279 120.570 -0.036 0.000 2.365 330 I HA 0.175 4.344 4.170 -0.000 0.000 0.291 330 I C 1.477 177.553 176.117 -0.069 0.000 1.004 330 I CA -0.195 61.075 61.300 -0.050 0.000 1.311 330 I CB 1.343 39.309 38.000 -0.056 0.000 1.401 330 I HN 0.684 nan 8.210 nan 0.000 0.491 331 R N 5.683 126.142 120.500 -0.068 0.000 2.062 331 R HA 0.242 4.582 4.340 -0.000 0.000 0.218 331 R C 0.323 176.548 176.300 -0.124 0.000 1.161 331 R CA 0.364 56.414 56.100 -0.082 0.000 0.994 331 R CB 0.492 30.762 30.300 -0.050 0.000 0.888 331 R HN 0.561 nan 8.270 nan 0.000 0.442 332 R N 0.187 120.629 120.500 -0.097 0.000 2.711 332 R HA 0.444 4.784 4.340 -0.000 0.000 0.284 332 R C -1.233 175.014 176.300 -0.088 0.000 0.968 332 R CA -0.813 55.225 56.100 -0.104 0.000 0.924 332 R CB 2.082 32.346 30.300 -0.060 0.000 1.162 332 R HN 0.081 nan 8.270 nan 0.000 0.465 333 I N 0.209 120.726 120.570 -0.087 0.000 2.686 333 I HA 0.707 4.876 4.170 -0.000 0.000 0.295 333 I C -0.744 175.365 176.117 -0.013 0.000 1.114 333 I CA -0.107 61.161 61.300 -0.053 0.000 1.038 333 I CB 2.382 40.344 38.000 -0.063 0.000 1.238 333 I HN 0.769 nan 8.210 nan 0.000 0.420 334 G N 4.515 113.310 108.800 -0.009 0.000 2.606 334 G HA2 0.619 4.579 3.960 -0.000 0.000 0.300 334 G HA3 0.619 4.579 3.960 -0.000 0.000 0.300 334 G C -2.229 172.664 174.900 -0.012 0.000 1.360 334 G CA -0.326 44.781 45.100 0.012 0.000 0.783 334 G HN 0.788 nan 8.290 nan 0.000 0.484 335 V N -0.800 119.106 119.914 -0.014 0.000 3.040 335 V HA 0.970 5.089 4.120 -0.000 0.000 0.312 335 V C -1.266 174.721 176.094 -0.180 0.000 1.115 335 V CA -1.053 61.171 62.300 -0.126 0.000 0.998 335 V CB 2.281 34.032 31.823 -0.120 0.000 1.042 335 V HN 0.960 nan 8.190 nan 0.000 0.433 336 R N 3.093 123.375 120.500 -0.364 0.000 2.515 336 R HA 0.647 4.986 4.340 -0.000 0.000 0.291 336 R C -2.021 174.027 176.300 -0.420 0.000 1.046 336 R CA -0.259 55.699 56.100 -0.236 0.000 0.914 336 R CB 1.439 31.691 30.300 -0.081 0.000 1.191 336 R HN 0.595 nan 8.270 nan 0.000 0.435 337 F N 2.081 122.118 119.950 0.146 0.000 2.480 337 F HA 0.709 5.236 4.527 -0.001 0.000 0.329 337 F C 0.607 176.438 175.800 0.050 0.000 1.091 337 F CA -0.102 57.989 58.000 0.151 0.000 0.972 337 F CB 2.209 41.315 39.000 0.176 0.000 1.150 337 F HN 0.675 nan 8.300 nan 0.000 0.467 338 S N -0.128 115.585 115.700 0.022 0.000 2.757 338 S HA 0.540 5.010 4.470 -0.000 0.000 0.285 338 S C -1.017 173.277 174.600 -0.509 0.000 1.196 338 S CA -1.391 56.489 58.200 -0.533 0.000 0.856 338 S CB 1.380 64.417 63.200 -0.271 0.000 1.212 338 S HN 0.596 nan 8.310 nan 0.000 0.516 339 K N 0.372 120.450 120.400 -0.535 0.000 3.257 339 K HA -0.135 4.185 4.320 -0.000 0.000 0.270 339 K C -1.170 175.344 176.600 -0.145 0.000 0.984 339 K CA 0.326 56.464 56.287 -0.248 0.000 0.739 339 K CB -1.985 30.472 32.500 -0.072 0.000 1.351 339 K HN 0.405 nan 8.250 nan 0.000 0.463 340 F N 0.858 120.838 119.950 0.049 0.000 2.518 340 F HA 0.151 4.678 4.527 -0.001 0.000 0.359 340 F C 1.831 177.648 175.800 0.028 0.000 1.118 340 F CA -0.752 57.266 58.000 0.030 0.000 1.287 340 F CB 0.133 39.142 39.000 0.013 0.000 1.132 340 F HN 0.025 nan 8.300 nan 0.000 0.587 341 I N 0.000 120.705 120.570 0.224 0.000 2.984 341 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 341 I CA 0.000 61.380 61.300 0.133 0.000 1.566 341 I CB 0.000 38.062 38.000 0.104 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494