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 1s0o_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 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 I N 5.139 125.762 120.570 0.088 0.000 2.389 2 I HA 0.586 4.756 4.170 -0.001 0.000 0.288 2 I C -0.852 175.375 176.117 0.183 0.000 0.999 2 I CA -1.020 60.372 61.300 0.154 0.000 1.129 2 I CB 1.920 39.983 38.000 0.105 0.000 1.288 2 I HN 0.399 nan 8.210 nan 0.000 0.444 3 V N 7.233 127.287 119.914 0.233 0.000 2.513 3 V HA 0.461 4.580 4.120 -0.001 0.000 0.299 3 V C -0.353 175.891 176.094 0.250 0.000 1.035 3 V CA -0.677 61.766 62.300 0.238 0.000 0.889 3 V CB 2.406 34.384 31.823 0.258 0.000 0.988 3 V HN 0.511 nan 8.190 nan 0.000 0.440 4 L N 5.087 126.451 121.223 0.234 0.000 2.343 4 L HA 0.622 4.962 4.340 -0.001 0.000 0.278 4 L C -1.346 175.647 176.870 0.205 0.000 0.996 4 L CA -0.458 54.493 54.840 0.184 0.000 0.831 4 L CB 1.255 43.377 42.059 0.105 0.000 1.232 4 L HN 0.661 nan 8.230 nan 0.000 0.413 5 F N 5.853 125.808 119.950 0.009 0.000 2.443 5 F HA 0.702 5.228 4.527 -0.001 0.000 0.335 5 F C -1.072 174.625 175.800 -0.173 0.000 1.104 5 F CA -0.530 57.373 58.000 -0.162 0.000 1.013 5 F CB 1.568 40.450 39.000 -0.196 0.000 1.136 5 F HN 0.087 nan 8.300 nan 0.000 0.470 6 V N 5.210 124.562 119.914 -0.936 0.000 2.540 6 V HA 0.378 4.497 4.120 -0.001 0.000 0.302 6 V C -1.279 174.121 176.094 -1.156 0.000 1.035 6 V CA -0.701 61.148 62.300 -0.751 0.000 0.873 6 V CB 1.677 33.300 31.823 -0.334 0.000 0.992 6 V HN 0.704 nan 8.190 nan 0.000 0.428 7 D N 3.550 123.470 120.400 -0.801 0.000 2.620 7 D HA 0.416 5.056 4.640 -0.001 0.000 0.252 7 D C -0.836 175.298 176.300 -0.277 0.000 1.207 7 D CA -0.414 53.167 54.000 -0.698 0.000 0.884 7 D CB 1.298 41.840 40.800 -0.431 0.000 1.262 7 D HN 0.144 nan 8.370 nan 0.000 0.552 8 F N 1.621 121.383 119.950 -0.315 0.000 2.529 8 F HA 0.187 4.713 4.527 -0.001 0.000 0.365 8 F C 1.305 177.066 175.800 -0.065 0.000 1.102 8 F CA -0.623 57.244 58.000 -0.222 0.000 1.271 8 F CB 0.153 38.908 39.000 -0.407 0.000 1.120 8 F HN 0.124 nan 8.300 nan 0.000 0.579 9 D N 2.583 123.088 120.400 0.176 0.000 2.389 9 D HA 0.009 4.649 4.640 -0.001 0.000 0.247 9 D C 0.454 176.825 176.300 0.119 0.000 1.128 9 D CA -0.007 54.129 54.000 0.226 0.000 0.884 9 D CB 0.152 41.119 40.800 0.278 0.000 1.194 9 D HN 0.674 nan 8.370 nan 0.000 0.441 10 Y N 0.090 120.533 120.300 0.238 0.000 2.922 10 Y HA -0.366 4.183 4.550 -0.001 0.000 0.220 10 Y C 0.850 176.838 175.900 0.147 0.000 1.086 10 Y CA -0.450 57.730 58.100 0.133 0.000 0.937 10 Y CB -2.235 36.295 38.460 0.117 0.000 1.125 10 Y HN 0.278 nan 8.280 nan 0.000 0.514 11 F N 1.388 121.284 119.950 -0.089 0.000 2.037 11 F HA -0.381 4.146 4.527 -0.001 0.000 0.296 11 F C 2.212 177.967 175.800 -0.074 0.000 1.132 11 F CA 2.302 60.263 58.000 -0.066 0.000 1.211 11 F CB -0.948 38.113 39.000 0.102 0.000 0.951 11 F HN 0.374 nan 8.300 nan 0.000 0.503 12 Y N 0.124 120.104 120.300 -0.534 0.000 2.151 12 Y HA -0.193 4.356 4.550 -0.001 0.000 0.284 12 Y C 2.636 178.127 175.900 -0.682 0.000 1.166 12 Y CA 0.968 58.438 58.100 -1.049 0.000 1.163 12 Y CB -1.801 36.171 38.460 -0.814 0.000 0.974 12 Y HN 0.198 nan 8.280 nan 0.000 0.511 13 A N -0.482 122.265 122.820 -0.122 0.000 1.897 13 A HA -0.212 4.107 4.320 -0.001 0.000 0.215 13 A C 2.292 179.870 177.584 -0.010 0.000 1.181 13 A CA 1.522 53.571 52.037 0.019 0.000 0.620 13 A CB -0.772 18.361 19.000 0.221 0.000 0.821 13 A HN 0.503 nan 8.150 nan 0.000 0.443 14 Q N -0.202 119.451 119.800 -0.245 0.000 2.124 14 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 14 Q C 1.960 177.822 176.000 -0.229 0.000 0.977 14 Q CA 1.794 57.361 55.803 -0.394 0.000 0.850 14 Q CB -0.184 28.019 28.738 -0.891 0.000 0.901 14 Q HN 0.422 nan 8.270 nan 0.000 0.429 15 V N 1.431 121.145 119.914 -0.333 0.000 2.343 15 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 15 V C 2.212 178.251 176.094 -0.092 0.000 1.051 15 V CA 1.871 64.020 62.300 -0.252 0.000 1.036 15 V CB -0.500 31.090 31.823 -0.388 0.000 0.654 15 V HN 0.372 nan 8.190 nan 0.000 0.451 16 E N 0.095 120.257 120.200 -0.063 0.000 2.110 16 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 16 E C 2.185 178.796 176.600 0.019 0.000 0.988 16 E CA 1.252 57.665 56.400 0.022 0.000 0.804 16 E CB -0.207 29.521 29.700 0.047 0.000 0.745 16 E HN 0.719 nan 8.360 nan 0.000 0.458 17 E N 0.371 120.583 120.200 0.019 0.000 2.150 17 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 17 E C 2.192 178.805 176.600 0.021 0.000 0.985 17 E CA 0.786 57.211 56.400 0.042 0.000 0.814 17 E CB 0.098 29.854 29.700 0.094 0.000 0.752 17 E HN 0.040 nan 8.360 nan 0.000 0.466 18 V N 0.994 120.905 119.914 -0.005 0.000 2.453 18 V HA -0.191 3.929 4.120 -0.001 0.000 0.247 18 V C 1.979 178.072 176.094 -0.002 0.000 1.048 18 V CA 1.122 63.417 62.300 -0.009 0.000 1.049 18 V CB -0.184 31.621 31.823 -0.030 0.000 0.672 18 V HN 0.187 nan 8.190 nan 0.000 0.457 19 L N 0.235 121.457 121.223 -0.001 0.000 2.478 19 L HA 0.155 4.495 4.340 -0.001 0.000 0.223 19 L C 0.923 177.800 176.870 0.011 0.000 1.140 19 L CA 1.183 56.026 54.840 0.005 0.000 0.842 19 L CB -0.456 41.607 42.059 0.008 0.000 0.953 19 L HN 0.394 nan 8.230 nan 0.000 0.452 20 N N -1.380 117.330 118.700 0.017 0.000 2.751 20 N HA 0.188 4.928 4.740 -0.001 0.000 0.238 20 N C -2.220 173.305 175.510 0.024 0.000 1.351 20 N CA -1.377 51.685 53.050 0.020 0.000 0.751 20 N CB 1.161 39.663 38.487 0.025 0.000 1.342 20 N HN -0.231 nan 8.380 nan 0.000 0.540 21 P HA -0.176 nan 4.420 nan 0.000 0.218 21 P C 1.247 178.563 177.300 0.027 0.000 1.146 21 P CA 1.438 64.553 63.100 0.025 0.000 0.820 21 P CB 0.236 31.948 31.700 0.019 0.000 0.778 22 S N -1.471 114.243 115.700 0.024 0.000 2.500 22 S HA -0.090 4.379 4.470 -0.001 0.000 0.239 22 S C 1.748 176.364 174.600 0.028 0.000 0.989 22 S CA 0.823 59.037 58.200 0.024 0.000 0.951 22 S CB -1.420 61.793 63.200 0.022 0.000 0.759 22 S HN 0.133 nan 8.310 nan 0.000 0.523 23 L N 0.227 121.469 121.223 0.032 0.000 2.313 23 L HA 0.130 4.469 4.340 -0.001 0.000 0.214 23 L C 0.848 177.743 176.870 0.043 0.000 1.119 23 L CA 0.425 55.286 54.840 0.036 0.000 0.809 23 L CB -0.363 41.720 42.059 0.041 0.000 0.933 23 L HN 0.192 nan 8.230 nan 0.000 0.449 24 K N 0.656 121.086 120.400 0.049 0.000 2.472 24 K HA 0.142 4.461 4.320 -0.001 0.000 0.280 24 K C 1.080 177.703 176.600 0.040 0.000 1.028 24 K CA 0.734 57.054 56.287 0.056 0.000 1.045 24 K CB 0.252 32.784 32.500 0.054 0.000 0.902 24 K HN 0.268 nan 8.250 nan 0.000 0.478 25 G N 2.458 111.279 108.800 0.035 0.000 2.234 25 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.235 25 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.235 25 G C -0.178 174.738 174.900 0.028 0.000 0.997 25 G CA -0.128 44.987 45.100 0.027 0.000 0.623 25 G HN 0.521 nan 8.290 nan 0.000 0.514 26 K N 1.717 122.132 120.400 0.025 0.000 2.123 26 K HA 0.544 4.863 4.320 -0.001 0.000 0.248 26 K C -2.613 173.993 176.600 0.010 0.000 0.969 26 K CA -1.937 54.362 56.287 0.021 0.000 0.882 26 K CB 2.093 34.602 32.500 0.015 0.000 1.080 26 K HN 0.054 nan 8.250 nan 0.000 0.441 27 P HA 0.081 nan 4.420 nan 0.000 0.276 27 P C -0.780 176.472 177.300 -0.079 0.000 1.235 27 P CA -0.225 62.865 63.100 -0.016 0.000 0.772 27 P CB 0.830 32.542 31.700 0.019 0.000 0.871 28 V N 4.572 124.435 119.914 -0.086 0.000 2.588 28 V HA 0.322 4.442 4.120 -0.001 0.000 0.304 28 V C 0.078 176.086 176.094 -0.143 0.000 1.042 28 V CA -0.711 61.524 62.300 -0.109 0.000 0.877 28 V CB 2.387 34.199 31.823 -0.019 0.000 0.996 28 V HN 0.266 nan 8.190 nan 0.000 0.425 29 V N 5.090 124.859 119.914 -0.242 0.000 2.443 29 V HA 0.413 4.533 4.120 -0.001 0.000 0.293 29 V C -0.180 175.872 176.094 -0.071 0.000 1.021 29 V CA -0.721 61.462 62.300 -0.196 0.000 0.848 29 V CB 1.794 33.400 31.823 -0.362 0.000 0.998 29 V HN 0.591 nan 8.190 nan 0.000 0.424 30 V N 4.052 123.965 119.914 -0.000 0.000 2.432 30 V HA 0.301 4.420 4.120 -0.001 0.000 0.271 30 V C 0.214 176.332 176.094 0.040 0.000 1.046 30 V CA -0.103 62.240 62.300 0.072 0.000 0.945 30 V CB 0.934 32.836 31.823 0.132 0.000 0.992 30 V HN 1.013 nan 8.190 nan 0.000 0.471 31 C N 4.472 123.770 119.300 -0.003 0.000 2.529 31 C HA 0.660 5.120 4.460 -0.001 0.000 0.329 31 C C 0.247 175.089 174.990 -0.247 0.000 1.194 31 C CA -0.842 58.037 59.018 -0.231 0.000 1.779 31 C CB 1.587 28.949 27.740 -0.630 0.000 2.322 31 C HN 0.588 nan 8.230 nan 0.000 0.500 32 V N 2.815 122.568 119.914 -0.268 0.000 2.257 32 V HA 0.267 4.386 4.120 -0.001 0.000 0.269 32 V C -0.584 175.390 176.094 -0.201 0.000 1.040 32 V CA -0.069 62.157 62.300 -0.123 0.000 0.813 32 V CB -0.482 31.324 31.823 -0.028 0.000 1.065 32 V HN 0.680 nan 8.190 nan 0.000 0.457 33 F N 2.911 122.868 119.950 0.011 0.000 2.472 33 F HA 0.175 4.702 4.527 -0.001 0.000 0.364 33 F C 1.763 177.529 175.800 -0.057 0.000 1.090 33 F CA 0.178 58.157 58.000 -0.034 0.000 1.188 33 F CB 1.409 40.395 39.000 -0.022 0.000 1.105 33 F HN 0.558 nan 8.300 nan 0.000 0.536 34 S N 1.223 116.947 115.700 0.040 0.000 2.501 34 S HA 0.245 4.714 4.470 -0.001 0.000 0.220 34 S C 1.787 176.368 174.600 -0.031 0.000 0.997 34 S CA 0.290 58.475 58.200 -0.025 0.000 0.919 34 S CB -0.038 63.104 63.200 -0.096 0.000 0.778 34 S HN 1.183 nan 8.310 nan 0.000 0.523 35 G N 1.953 110.733 108.800 -0.034 0.000 2.225 35 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.254 35 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.254 35 G C 1.147 176.016 174.900 -0.051 0.000 0.988 35 G CA 0.301 45.384 45.100 -0.029 0.000 0.625 35 G HN 0.376 nan 8.290 nan 0.000 0.527 36 R N -0.179 120.249 120.500 -0.121 0.000 2.096 36 R HA 0.169 4.508 4.340 -0.001 0.000 0.235 36 R C 1.219 177.567 176.300 0.081 0.000 1.127 36 R CA 1.935 58.008 56.100 -0.045 0.000 0.968 36 R CB -0.759 29.506 30.300 -0.058 0.000 0.861 36 R HN 0.980 nan 8.270 nan 0.000 0.440 37 F N -2.395 117.577 119.950 0.037 0.000 2.817 37 F HA 0.395 4.922 4.527 -0.000 0.000 0.317 37 F C -0.757 175.067 175.800 0.039 0.000 1.168 37 F CA -2.096 55.922 58.000 0.029 0.000 0.911 37 F CB 0.698 39.710 39.000 0.021 0.000 1.337 37 F HN -0.263 nan 8.300 nan 0.000 0.464 38 E N 1.350 121.771 120.200 0.369 0.000 2.606 38 E HA 0.120 4.470 4.350 -0.001 0.000 0.248 38 E C -0.432 176.336 176.600 0.280 0.000 1.005 38 E CA 1.343 57.877 56.400 0.223 0.000 0.946 38 E CB -0.295 29.500 29.700 0.157 0.000 0.928 38 E HN 0.636 nan 8.360 nan 0.000 0.494 39 D N 2.100 122.599 120.400 0.166 0.000 3.041 39 D HA -0.177 4.463 4.640 -0.001 0.000 0.220 39 D C -0.724 175.619 176.300 0.073 0.000 1.157 39 D CA 1.276 55.415 54.000 0.232 0.000 0.876 39 D CB -1.681 39.226 40.800 0.178 0.000 1.107 39 D HN 0.457 nan 8.370 nan 0.000 0.422 40 S N -0.576 114.950 115.700 -0.290 0.000 2.548 40 S HA 0.642 5.111 4.470 -0.001 0.000 0.277 40 S C 0.804 175.238 174.600 -0.277 0.000 1.315 40 S CA 0.545 58.292 58.200 -0.755 0.000 1.050 40 S CB 2.470 64.714 63.200 -1.592 0.000 0.918 40 S HN 0.887 nan 8.310 nan 0.000 0.497 41 G N 0.741 109.412 108.800 -0.214 0.000 2.346 41 G HA2 0.537 4.496 3.960 -0.001 0.000 0.294 41 G HA3 0.537 4.496 3.960 -0.001 0.000 0.294 41 G C -0.974 173.851 174.900 -0.124 0.000 1.294 41 G CA -0.388 44.619 45.100 -0.155 0.000 0.962 41 G HN 1.597 nan 8.290 nan 0.000 0.508 42 A N -1.326 121.419 122.820 -0.125 0.000 2.430 42 A HA 0.887 5.207 4.320 -0.001 0.000 0.300 42 A C -0.332 177.191 177.584 -0.101 0.000 1.124 42 A CA -0.392 51.595 52.037 -0.085 0.000 0.766 42 A CB 1.838 20.809 19.000 -0.047 0.000 1.328 42 A HN 1.791 nan 8.150 nan 0.000 0.424 43 V N 1.493 121.371 119.914 -0.060 0.000 2.530 43 V HA 0.400 4.519 4.120 -0.001 0.000 0.282 43 V C 1.346 177.419 176.094 -0.036 0.000 1.048 43 V CA 0.663 62.935 62.300 -0.046 0.000 0.997 43 V CB 0.883 32.696 31.823 -0.017 0.000 0.987 43 V HN 1.168 nan 8.190 nan 0.000 0.477 44 A N 4.034 126.844 122.820 -0.016 0.000 1.903 44 A HA 0.294 4.613 4.320 -0.001 0.000 0.213 44 A C 1.040 178.574 177.584 -0.084 0.000 1.185 44 A CA 1.366 53.397 52.037 -0.009 0.000 0.628 44 A CB 0.246 19.319 19.000 0.120 0.000 0.830 44 A HN 0.783 nan 8.150 nan 0.000 0.446 45 T N -3.398 111.118 114.554 -0.064 0.000 2.717 45 T HA 0.529 4.879 4.350 -0.001 0.000 0.315 45 T C -1.908 172.756 174.700 -0.060 0.000 1.746 45 T CA 0.145 62.190 62.100 -0.092 0.000 1.001 45 T CB 1.008 69.784 68.868 -0.153 0.000 1.673 45 T HN 1.265 nan 8.240 nan 0.000 0.498 46 A N 2.293 125.064 122.820 -0.082 0.000 2.539 46 A HA 0.801 5.120 4.320 -0.001 0.000 0.296 46 A C -0.426 177.086 177.584 -0.119 0.000 1.073 46 A CA -0.810 51.175 52.037 -0.086 0.000 0.700 46 A CB 1.338 20.276 19.000 -0.103 0.000 1.296 46 A HN 1.000 nan 8.150 nan 0.000 0.405 47 N N -0.162 118.477 118.700 -0.102 0.000 2.347 47 N HA 0.150 4.890 4.740 -0.001 0.000 0.253 47 N C 0.324 175.616 175.510 -0.364 0.000 1.274 47 N CA 0.051 52.945 53.050 -0.260 0.000 0.941 47 N CB -0.182 38.172 38.487 -0.222 0.000 1.200 47 N HN 0.565 nan 8.380 nan 0.000 0.514 48 Y N -1.071 118.964 120.300 -0.443 0.000 2.274 48 Y HA -0.098 4.452 4.550 -0.001 0.000 0.290 48 Y C 2.100 177.885 175.900 -0.192 0.000 1.145 48 Y CA 1.330 59.264 58.100 -0.277 0.000 1.203 48 Y CB -0.236 38.048 38.460 -0.293 0.000 0.984 48 Y HN 0.564 nan 8.280 nan 0.000 0.533 49 E N -0.031 120.140 120.200 -0.048 0.000 2.058 49 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 49 E C 2.358 178.989 176.600 0.051 0.000 0.997 49 E CA 1.443 57.844 56.400 0.002 0.000 0.801 49 E CB -0.455 29.258 29.700 0.022 0.000 0.746 49 E HN 0.404 nan 8.360 nan 0.000 0.450 50 A N 0.040 122.864 122.820 0.008 0.000 1.930 50 A HA -0.061 4.258 4.320 -0.001 0.000 0.215 50 A C 2.121 179.714 177.584 0.014 0.000 1.176 50 A CA 1.233 53.304 52.037 0.056 0.000 0.632 50 A CB -0.326 18.655 19.000 -0.031 0.000 0.819 50 A HN 0.102 nan 8.150 nan 0.000 0.445 51 R N -0.061 120.371 120.500 -0.113 0.000 2.193 51 R HA -0.109 4.230 4.340 -0.001 0.000 0.229 51 R C 2.089 178.300 176.300 -0.147 0.000 1.110 51 R CA 1.503 57.506 56.100 -0.161 0.000 0.988 51 R CB -0.182 29.915 30.300 -0.338 0.000 0.871 51 R HN 0.518 nan 8.270 nan 0.000 0.458 52 K N -0.497 119.779 120.400 -0.206 0.000 2.147 52 K HA -0.134 4.186 4.320 -0.001 0.000 0.205 52 K C 0.453 176.736 176.600 -0.528 0.000 1.049 52 K CA 1.170 57.218 56.287 -0.399 0.000 0.936 52 K CB 0.096 32.237 32.500 -0.599 0.000 0.722 52 K HN 0.141 nan 8.250 nan 0.000 0.446 53 F N -0.695 119.243 119.950 -0.020 0.000 2.641 53 F HA 0.271 4.798 4.527 0.000 0.000 0.302 53 F C 1.215 177.010 175.800 -0.009 0.000 1.098 53 F CA 0.318 58.313 58.000 -0.009 0.000 1.318 53 F CB 1.185 40.184 39.000 -0.002 0.000 1.035 53 F HN 0.187 nan 8.300 nan 0.000 0.551 54 G N -0.100 108.746 108.800 0.077 0.000 2.179 54 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.220 54 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.220 54 G C -0.103 174.821 174.900 0.040 0.000 0.990 54 G CA -0.149 44.980 45.100 0.048 0.000 0.646 54 G HN 0.079 nan 8.290 nan 0.000 0.517 55 V N 2.819 122.764 119.914 0.052 0.000 2.389 55 V HA 0.570 4.689 4.120 -0.001 0.000 0.264 55 V C 0.602 176.683 176.094 -0.023 0.000 1.049 55 V CA 0.846 63.167 62.300 0.035 0.000 0.932 55 V CB 0.746 32.605 31.823 0.059 0.000 1.011 55 V HN 0.705 nan 8.190 nan 0.000 0.475 56 K N 3.953 124.336 120.400 -0.029 0.000 2.430 56 K HA 0.889 5.208 4.320 -0.001 0.000 0.268 56 K C -0.429 176.141 176.600 -0.051 0.000 1.043 56 K CA -0.944 55.305 56.287 -0.064 0.000 0.899 56 K CB 1.765 34.221 32.500 -0.074 0.000 1.472 56 K HN 0.468 nan 8.250 nan 0.000 0.451 57 A N 0.017 122.796 122.820 -0.068 0.000 2.565 57 A HA 0.384 4.703 4.320 -0.001 0.000 0.237 57 A C 1.270 178.829 177.584 -0.042 0.000 1.053 57 A CA 1.326 53.326 52.037 -0.061 0.000 0.755 57 A CB -1.317 17.635 19.000 -0.079 0.000 0.980 57 A HN 1.426 nan 8.150 nan 0.000 0.506 58 G N 1.285 110.064 108.800 -0.035 0.000 2.336 58 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.233 58 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.233 58 G C 0.560 175.450 174.900 -0.016 0.000 1.053 58 G CA 0.331 45.416 45.100 -0.025 0.000 0.625 58 G HN 2.013 nan 8.290 nan 0.000 0.511 59 I N 0.507 121.071 120.570 -0.011 0.000 2.938 59 I HA 0.580 4.750 4.170 -0.001 0.000 0.285 59 I C -2.171 173.948 176.117 0.003 0.000 1.182 59 I CA -1.898 59.403 61.300 0.002 0.000 1.388 59 I CB 0.541 38.548 38.000 0.012 0.000 1.390 59 I HN -0.027 nan 8.210 nan 0.000 0.600 60 P HA 0.206 nan 4.420 nan 0.000 0.271 60 P C 0.667 177.977 177.300 0.017 0.000 1.216 60 P CA -0.029 63.081 63.100 0.017 0.000 0.776 60 P CB 0.736 32.464 31.700 0.046 0.000 0.881 61 I N 2.227 122.789 120.570 -0.014 0.000 2.208 61 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 61 I C 2.101 178.219 176.117 0.002 0.000 1.097 61 I CA 1.418 62.705 61.300 -0.022 0.000 1.363 61 I CB -0.406 37.524 38.000 -0.115 0.000 1.051 61 I HN 0.191 nan 8.210 nan 0.000 0.413 62 V N 0.707 120.648 119.914 0.044 0.000 2.332 62 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 62 V C 2.526 178.640 176.094 0.033 0.000 1.055 62 V CA 1.814 64.150 62.300 0.059 0.000 1.038 62 V CB -0.567 31.336 31.823 0.134 0.000 0.651 62 V HN 0.421 nan 8.190 nan 0.000 0.450 63 E N 0.055 120.281 120.200 0.043 0.000 2.106 63 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 63 E C 2.368 179.001 176.600 0.054 0.000 0.984 63 E CA 1.360 57.784 56.400 0.041 0.000 0.806 63 E CB -0.562 29.161 29.700 0.039 0.000 0.750 63 E HN 0.577 nan 8.360 nan 0.000 0.458 64 A N 1.999 124.864 122.820 0.076 0.000 1.883 64 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 64 A C 2.062 179.742 177.584 0.160 0.000 1.186 64 A CA 1.695 53.821 52.037 0.149 0.000 0.624 64 A CB -0.419 18.734 19.000 0.256 0.000 0.822 64 A HN 0.126 nan 8.150 nan 0.000 0.444 65 K N -0.356 120.063 120.400 0.032 0.000 2.280 65 K HA -0.109 4.210 4.320 -0.001 0.000 0.202 65 K C 1.880 178.484 176.600 0.007 0.000 1.047 65 K CA 1.348 57.601 56.287 -0.056 0.000 0.942 65 K CB -0.114 32.245 32.500 -0.236 0.000 0.739 65 K HN 0.453 nan 8.250 nan 0.000 0.457 66 K N 0.482 120.893 120.400 0.019 0.000 2.167 66 K HA 0.012 4.331 4.320 -0.001 0.000 0.203 66 K C 1.975 178.588 176.600 0.022 0.000 1.052 66 K CA 0.788 57.084 56.287 0.015 0.000 0.956 66 K CB 0.110 32.619 32.500 0.015 0.000 0.735 66 K HN 0.085 nan 8.250 nan 0.000 0.451 67 I N 0.425 121.021 120.570 0.043 0.000 2.339 67 I HA -0.122 4.048 4.170 -0.001 0.000 0.245 67 I C 0.756 176.880 176.117 0.010 0.000 1.096 67 I CA 0.897 62.219 61.300 0.037 0.000 1.408 67 I CB 0.297 38.340 38.000 0.072 0.000 1.092 67 I HN -0.013 nan 8.210 nan 0.000 0.423 68 L N 2.415 123.679 121.223 0.069 0.000 2.495 68 L HA 0.264 4.604 4.340 -0.001 0.000 0.248 68 L C -1.704 175.262 176.870 0.160 0.000 1.229 68 L CA -1.101 53.775 54.840 0.060 0.000 0.942 68 L CB 0.995 43.095 42.059 0.069 0.000 1.242 68 L HN -0.065 nan 8.230 nan 0.000 0.484 69 P HA -0.117 nan 4.420 nan 0.000 0.222 69 P C 0.405 177.789 177.300 0.139 0.000 1.147 69 P CA 1.140 64.291 63.100 0.086 0.000 0.790 69 P CB 0.352 32.067 31.700 0.025 0.000 0.780 70 N N -0.440 118.329 118.700 0.114 0.000 2.230 70 N HA 0.168 4.908 4.740 -0.001 0.000 0.202 70 N C 0.828 176.407 175.510 0.116 0.000 1.119 70 N CA -0.061 53.050 53.050 0.102 0.000 0.851 70 N CB 0.194 38.704 38.487 0.039 0.000 0.990 70 N HN 0.129 nan 8.380 nan 0.000 0.497 71 A N 0.463 123.379 122.820 0.161 0.000 2.327 71 A HA 0.367 4.686 4.320 -0.001 0.000 0.255 71 A C 0.350 177.903 177.584 -0.051 0.000 1.099 71 A CA -0.227 51.798 52.037 -0.019 0.000 0.801 71 A CB 0.494 19.374 19.000 -0.199 0.000 1.062 71 A HN -0.004 nan 8.150 nan 0.000 0.496 72 V N 1.069 120.880 119.914 -0.171 0.000 2.406 72 V HA 0.227 4.346 4.120 -0.001 0.000 0.272 72 V C -1.043 174.901 176.094 -0.251 0.000 1.043 72 V CA 0.098 62.351 62.300 -0.077 0.000 0.915 72 V CB -0.175 31.632 31.823 -0.027 0.000 0.988 72 V HN 0.630 nan 8.190 nan 0.000 0.466 73 Y N 5.627 125.986 120.300 0.099 0.000 2.342 73 Y HA 0.632 5.181 4.550 -0.001 0.000 0.338 73 Y C 0.083 176.093 175.900 0.183 0.000 0.965 73 Y CA -0.484 57.700 58.100 0.141 0.000 1.159 73 Y CB 1.222 39.795 38.460 0.189 0.000 1.157 73 Y HN 0.442 nan 8.280 nan 0.000 0.486 74 L N 6.471 127.835 121.223 0.236 0.000 2.346 74 L HA 0.566 4.906 4.340 -0.001 0.000 0.274 74 L C -2.443 174.605 176.870 0.297 0.000 1.007 74 L CA -2.417 52.565 54.840 0.236 0.000 0.818 74 L CB 2.266 44.414 42.059 0.148 0.000 1.284 74 L HN 0.369 nan 8.230 nan 0.000 0.424 75 P HA 0.047 nan 4.420 nan 0.000 0.276 75 P C -0.584 176.850 177.300 0.222 0.000 1.230 75 P CA -0.461 62.859 63.100 0.366 0.000 0.776 75 P CB 1.107 32.999 31.700 0.320 0.000 0.888 76 M N 4.425 124.144 119.600 0.198 0.000 2.248 76 M HA 0.014 4.493 4.480 -0.001 0.000 0.345 76 M C 0.149 176.473 176.300 0.041 0.000 1.243 76 M CA 0.769 56.200 55.300 0.219 0.000 1.090 76 M CB 0.036 32.776 32.600 0.233 0.000 1.683 76 M HN 0.304 nan 8.290 nan 0.000 0.450 77 R N 4.188 124.551 120.500 -0.228 0.000 2.651 77 R HA 0.135 4.475 4.340 -0.001 0.000 0.282 77 R C 0.584 176.219 176.300 -1.109 0.000 1.565 77 R CA -0.271 55.501 56.100 -0.548 0.000 1.661 77 R CB 0.532 30.540 30.300 -0.486 0.000 1.189 77 R HN 0.775 nan 8.270 nan 0.000 0.621 78 K N 1.229 121.275 120.400 -0.591 0.000 2.113 78 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 78 K C 1.008 177.398 176.600 -0.350 0.000 1.047 78 K CA 1.773 57.799 56.287 -0.435 0.000 0.928 78 K CB 0.319 32.770 32.500 -0.082 0.000 0.716 78 K HN 0.258 nan 8.250 nan 0.000 0.446 79 E N -0.305 119.731 120.200 -0.272 0.000 2.085 79 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 79 E C 1.841 178.325 176.600 -0.193 0.000 0.994 79 E CA 1.496 57.804 56.400 -0.153 0.000 0.801 79 E CB 0.047 29.690 29.700 -0.096 0.000 0.743 79 E HN 0.086 nan 8.360 nan 0.000 0.453 80 V N 0.340 120.038 119.914 -0.360 0.000 2.358 80 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 80 V C 1.731 177.715 176.094 -0.183 0.000 1.047 80 V CA 1.653 63.780 62.300 -0.289 0.000 1.035 80 V CB -0.590 31.021 31.823 -0.353 0.000 0.658 80 V HN 0.312 nan 8.190 nan 0.000 0.452 81 Y N 0.247 120.435 120.300 -0.187 0.000 2.293 81 Y HA -0.166 4.384 4.550 -0.001 0.000 0.291 81 Y C 2.561 178.524 175.900 0.105 0.000 1.137 81 Y CA 1.084 59.066 58.100 -0.197 0.000 1.202 81 Y CB -1.110 37.054 38.460 -0.494 0.000 0.990 81 Y HN 0.276 nan 8.280 nan 0.000 0.537 82 Q N 0.728 120.631 119.800 0.172 0.000 2.084 82 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 82 Q C 1.968 178.062 176.000 0.157 0.000 0.978 82 Q CA 1.856 57.773 55.803 0.189 0.000 0.844 82 Q CB -0.237 28.563 28.738 0.103 0.000 0.898 82 Q HN 0.555 nan 8.270 nan 0.000 0.426 83 Q N -0.851 119.004 119.800 0.091 0.000 2.079 83 Q HA -0.096 4.243 4.340 -0.001 0.000 0.200 83 Q C 2.164 178.225 176.000 0.101 0.000 0.974 83 Q CA 1.634 57.480 55.803 0.071 0.000 0.840 83 Q CB -0.064 28.691 28.738 0.028 0.000 0.898 83 Q HN 0.278 nan 8.270 nan 0.000 0.430 84 V N 0.869 120.864 119.914 0.134 0.000 2.343 84 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 84 V C 2.477 178.699 176.094 0.214 0.000 1.051 84 V CA 1.959 64.352 62.300 0.153 0.000 1.036 84 V CB -0.660 31.264 31.823 0.167 0.000 0.654 84 V HN 0.377 nan 8.190 nan 0.000 0.451 85 S N -0.258 115.666 115.700 0.372 0.000 2.353 85 S HA -0.236 4.234 4.470 -0.001 0.000 0.222 85 S C 2.253 176.962 174.600 0.181 0.000 1.035 85 S CA 2.217 60.614 58.200 0.328 0.000 1.025 85 S CB -0.381 63.056 63.200 0.396 0.000 0.902 85 S HN 0.613 nan 8.310 nan 0.000 0.440 86 S N 1.466 117.254 115.700 0.146 0.000 2.374 86 S HA -0.089 4.380 4.470 -0.001 0.000 0.227 86 S C 1.988 176.628 174.600 0.066 0.000 1.037 86 S CA 1.237 59.493 58.200 0.094 0.000 1.024 86 S CB -0.387 62.856 63.200 0.071 0.000 0.861 86 S HN 0.536 nan 8.310 nan 0.000 0.456 87 R N 0.552 121.084 120.500 0.054 0.000 2.081 87 R HA 0.013 4.352 4.340 -0.001 0.000 0.235 87 R C 2.230 178.536 176.300 0.010 0.000 1.131 87 R CA 1.324 57.440 56.100 0.026 0.000 0.960 87 R CB -0.570 29.740 30.300 0.016 0.000 0.856 87 R HN 0.423 nan 8.270 nan 0.000 0.436 88 I N 0.574 121.133 120.570 -0.018 0.000 2.286 88 I HA -0.266 3.904 4.170 -0.001 0.000 0.248 88 I C 2.305 178.441 176.117 0.032 0.000 1.115 88 I CA 0.976 62.230 61.300 -0.078 0.000 1.392 88 I CB -0.219 37.562 38.000 -0.365 0.000 1.065 88 I HN 0.123 nan 8.210 nan 0.000 0.418 89 M N 0.309 119.965 119.600 0.093 0.000 2.159 89 M HA -0.172 4.308 4.480 -0.001 0.000 0.263 89 M C 1.945 178.290 176.300 0.076 0.000 1.063 89 M CA 1.581 56.944 55.300 0.106 0.000 1.110 89 M CB -1.551 31.108 32.600 0.097 0.000 1.374 89 M HN 0.267 nan 8.290 nan 0.000 0.411 90 N N 0.585 119.318 118.700 0.055 0.000 2.223 90 N HA -0.050 4.689 4.740 -0.001 0.000 0.185 90 N C 1.887 177.423 175.510 0.043 0.000 1.016 90 N CA 0.998 54.072 53.050 0.040 0.000 0.863 90 N CB -0.309 38.193 38.487 0.026 0.000 0.983 90 N HN 0.395 nan 8.380 nan 0.000 0.429 91 L N 0.566 121.821 121.223 0.054 0.000 2.083 91 L HA -0.089 4.250 4.340 -0.001 0.000 0.209 91 L C 2.179 179.154 176.870 0.175 0.000 1.083 91 L CA 0.726 55.617 54.840 0.085 0.000 0.752 91 L CB -0.404 41.704 42.059 0.081 0.000 0.899 91 L HN 0.134 nan 8.230 nan 0.000 0.433 92 L N -0.546 120.778 121.223 0.168 0.000 2.093 92 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 92 L C 2.732 179.724 176.870 0.203 0.000 1.085 92 L CA 1.144 56.121 54.840 0.229 0.000 0.755 92 L CB -0.501 41.638 42.059 0.133 0.000 0.904 92 L HN 0.220 nan 8.230 nan 0.000 0.435 93 R N -0.051 120.513 120.500 0.106 0.000 2.159 93 R HA -0.151 4.188 4.340 -0.001 0.000 0.237 93 R C 1.950 178.260 176.300 0.017 0.000 1.131 93 R CA 0.879 57.017 56.100 0.064 0.000 0.982 93 R CB -0.245 30.077 30.300 0.037 0.000 0.868 93 R HN 0.346 nan 8.270 nan 0.000 0.453 94 E N -0.165 120.006 120.200 -0.048 0.000 2.338 94 E HA -0.152 4.198 4.350 -0.001 0.000 0.197 94 E C 1.044 177.431 176.600 -0.356 0.000 1.007 94 E CA 1.136 57.398 56.400 -0.230 0.000 0.849 94 E CB -0.007 29.470 29.700 -0.371 0.000 0.774 94 E HN 0.527 nan 8.360 nan 0.000 0.506 95 Y N -0.485 119.825 120.300 0.017 0.000 2.478 95 Y HA 0.225 4.775 4.550 -0.001 0.000 0.261 95 Y C 0.847 176.764 175.900 0.029 0.000 1.127 95 Y CA 0.016 58.128 58.100 0.020 0.000 1.288 95 Y CB 0.948 39.419 38.460 0.019 0.000 1.084 95 Y HN -0.215 nan 8.280 nan 0.000 0.530 96 S N -0.994 114.785 115.700 0.132 0.000 2.579 96 S HA 0.226 4.695 4.470 -0.001 0.000 0.290 96 S C -0.245 174.398 174.600 0.072 0.000 1.123 96 S CA -0.659 57.601 58.200 0.100 0.000 0.894 96 S CB 0.699 63.972 63.200 0.122 0.000 1.095 96 S HN 0.114 nan 8.310 nan 0.000 0.450 97 E N 2.422 122.654 120.200 0.053 0.000 2.107 97 E HA 0.084 4.434 4.350 -0.001 0.000 0.191 97 E C -0.028 176.603 176.600 0.053 0.000 0.982 97 E CA 0.994 57.420 56.400 0.043 0.000 0.809 97 E CB 0.002 29.721 29.700 0.031 0.000 0.756 97 E HN 0.522 nan 8.360 nan 0.000 0.459 98 K N 1.204 121.641 120.400 0.062 0.000 2.171 98 K HA 0.302 4.622 4.320 -0.001 0.000 0.274 98 K C -0.502 176.153 176.600 0.092 0.000 1.110 98 K CA -0.040 56.288 56.287 0.069 0.000 0.952 98 K CB 0.366 32.905 32.500 0.065 0.000 1.309 98 K HN 0.101 nan 8.250 nan 0.000 0.414 99 I N 1.056 121.681 120.570 0.092 0.000 2.582 99 I HA 0.215 4.384 4.170 -0.001 0.000 0.292 99 I C -1.292 174.897 176.117 0.121 0.000 1.066 99 I CA -0.641 60.728 61.300 0.114 0.000 1.053 99 I CB 1.858 39.917 38.000 0.098 0.000 1.241 99 I HN 0.511 nan 8.210 nan 0.000 0.421 100 E N 7.996 128.300 120.200 0.175 0.000 2.186 100 E HA 0.394 4.744 4.350 -0.001 0.000 0.255 100 E C -1.227 175.495 176.600 0.203 0.000 0.881 100 E CA -0.664 55.848 56.400 0.187 0.000 0.752 100 E CB 1.164 30.994 29.700 0.216 0.000 1.176 100 E HN 0.580 nan 8.360 nan 0.000 0.421 101 I N 4.321 124.963 120.570 0.120 0.000 2.421 101 I HA 0.091 4.261 4.170 -0.001 0.000 0.291 101 I C 1.066 177.240 176.117 0.096 0.000 1.089 101 I CA 0.090 61.433 61.300 0.071 0.000 1.354 101 I CB 1.217 39.244 38.000 0.045 0.000 1.413 101 I HN 0.645 nan 8.210 nan 0.000 0.513 102 A N 4.785 127.671 122.820 0.111 0.000 2.095 102 A HA 0.173 4.493 4.320 -0.001 0.000 0.212 102 A C 0.964 178.588 177.584 0.065 0.000 1.162 102 A CA 0.942 53.066 52.037 0.146 0.000 0.753 102 A CB 0.037 19.217 19.000 0.301 0.000 0.840 102 A HN 0.719 nan 8.150 nan 0.000 0.468 103 S N -2.560 113.138 115.700 -0.003 0.000 2.724 103 S HA 0.390 4.860 4.470 -0.001 0.000 0.278 103 S C 0.515 175.085 174.600 -0.050 0.000 1.190 103 S CA 0.117 58.309 58.200 -0.013 0.000 0.860 103 S CB -0.077 63.107 63.200 -0.026 0.000 1.206 103 S HN 0.364 nan 8.310 nan 0.000 0.507 104 I N 1.081 121.657 120.570 0.009 0.000 2.756 104 I HA -0.041 4.129 4.170 -0.001 0.000 0.262 104 I C 0.756 176.794 176.117 -0.132 0.000 1.225 104 I CA 2.020 63.361 61.300 0.067 0.000 1.472 104 I CB -0.132 38.038 38.000 0.282 0.000 1.094 104 I HN 0.788 nan 8.210 nan 0.000 0.454 105 D N 0.257 120.416 120.400 -0.403 0.000 2.620 105 D HA 0.063 4.703 4.640 -0.001 0.000 0.260 105 D C -0.158 175.246 176.300 -1.493 0.000 1.367 105 D CA -0.272 53.070 54.000 -1.097 0.000 0.805 105 D CB 0.035 40.386 40.800 -0.750 0.000 1.096 105 D HN 0.625 nan 8.370 nan 0.000 0.488 106 E N -0.635 119.008 120.200 -0.929 0.000 2.392 106 E HA 0.703 5.053 4.350 -0.001 0.000 0.279 106 E C -1.794 174.482 176.600 -0.541 0.000 0.964 106 E CA -1.307 54.575 56.400 -0.863 0.000 0.777 106 E CB 2.087 31.443 29.700 -0.574 0.000 1.249 106 E HN 0.082 nan 8.360 nan 0.000 0.449 107 A N 1.446 123.905 122.820 -0.602 0.000 2.612 107 A HA 0.617 4.937 4.320 -0.001 0.000 0.293 107 A C -2.136 175.289 177.584 -0.265 0.000 1.075 107 A CA -0.789 51.088 52.037 -0.265 0.000 0.680 107 A CB 1.114 20.037 19.000 -0.127 0.000 1.279 107 A HN 0.530 nan 8.150 nan 0.000 0.411 108 Y N 0.146 120.532 120.300 0.144 0.000 2.377 108 Y HA 0.649 5.199 4.550 -0.001 0.000 0.339 108 Y C -0.434 175.538 175.900 0.119 0.000 1.011 108 Y CA -0.652 57.566 58.100 0.197 0.000 1.093 108 Y CB 1.823 40.407 38.460 0.207 0.000 1.201 108 Y HN 0.465 nan 8.280 nan 0.000 0.455 109 L N 3.530 124.908 121.223 0.258 0.000 2.333 109 L HA 0.311 4.651 4.340 -0.001 0.000 0.280 109 L C -0.520 176.459 176.870 0.181 0.000 1.004 109 L CA -0.675 54.273 54.840 0.181 0.000 0.820 109 L CB 1.436 43.575 42.059 0.133 0.000 1.247 109 L HN 0.557 nan 8.230 nan 0.000 0.416 110 D N 4.236 124.725 120.400 0.147 0.000 2.411 110 D HA 0.178 4.818 4.640 -0.001 0.000 0.225 110 D C 0.611 176.976 176.300 0.108 0.000 1.156 110 D CA -0.211 53.862 54.000 0.123 0.000 0.874 110 D CB 0.780 41.636 40.800 0.093 0.000 1.034 110 D HN 0.565 nan 8.370 nan 0.000 0.502 111 I N 0.793 121.431 120.570 0.113 0.000 3.874 111 I HA 0.142 4.311 4.170 -0.001 0.000 0.331 111 I C 0.978 177.142 176.117 0.078 0.000 1.489 111 I CA -0.556 60.804 61.300 0.100 0.000 1.187 111 I CB 0.189 38.256 38.000 0.111 0.000 1.150 111 I HN -0.029 nan 8.210 nan 0.000 0.412 112 S N 1.724 117.464 115.700 0.066 0.000 2.374 112 S HA -0.168 4.301 4.470 -0.001 0.000 0.227 112 S C 1.175 175.793 174.600 0.031 0.000 1.037 112 S CA 1.835 60.060 58.200 0.041 0.000 1.024 112 S CB -0.283 62.937 63.200 0.034 0.000 0.861 112 S HN 0.611 nan 8.310 nan 0.000 0.456 113 D N 0.309 120.731 120.400 0.037 0.000 2.319 113 D HA 0.096 4.735 4.640 -0.001 0.000 0.230 113 D C 1.211 177.533 176.300 0.037 0.000 1.094 113 D CA 0.327 54.345 54.000 0.030 0.000 0.856 113 D CB 0.240 41.057 40.800 0.028 0.000 0.915 113 D HN 0.273 nan 8.370 nan 0.000 0.517 114 K N -0.034 120.395 120.400 0.049 0.000 2.387 114 K HA 0.136 4.455 4.320 -0.001 0.000 0.197 114 K C 1.008 177.642 176.600 0.057 0.000 1.127 114 K CA 0.309 56.632 56.287 0.059 0.000 0.950 114 K CB 1.252 33.803 32.500 0.085 0.000 1.017 114 K HN 0.116 nan 8.250 nan 0.000 0.519 115 V N -1.815 118.129 119.914 0.050 0.000 3.155 115 V HA 0.506 4.626 4.120 -0.001 0.000 0.313 115 V C 0.514 176.617 176.094 0.016 0.000 1.162 115 V CA -1.007 61.319 62.300 0.043 0.000 1.048 115 V CB 2.394 34.254 31.823 0.063 0.000 1.092 115 V HN -0.047 nan 8.190 nan 0.000 0.447 116 R N 0.226 120.729 120.500 0.004 0.000 2.316 116 R HA 0.357 4.696 4.340 -0.001 0.000 0.201 116 R C -0.597 175.666 176.300 -0.061 0.000 0.888 116 R CA 0.716 56.802 56.100 -0.022 0.000 1.041 116 R CB 0.387 30.681 30.300 -0.011 0.000 1.115 116 R HN 1.029 nan 8.270 nan 0.000 0.559 117 D N -3.459 116.907 120.400 -0.056 0.000 2.677 117 D HA 0.034 4.673 4.640 -0.001 0.000 0.298 117 D C -0.006 176.268 176.300 -0.044 0.000 1.250 117 D CA -0.766 53.161 54.000 -0.121 0.000 0.888 117 D CB -0.040 40.722 40.800 -0.062 0.000 1.397 117 D HN -0.298 nan 8.370 nan 0.000 0.461 118 Y N -0.267 120.059 120.300 0.044 0.000 2.352 118 Y HA 0.061 4.610 4.550 -0.001 0.000 0.292 118 Y C 2.518 178.469 175.900 0.085 0.000 1.136 118 Y CA 1.078 59.216 58.100 0.064 0.000 1.227 118 Y CB -0.358 38.130 38.460 0.048 0.000 0.991 118 Y HN 0.445 nan 8.280 nan 0.000 0.545 119 R N 0.697 121.313 120.500 0.195 0.000 2.073 119 R HA -0.191 4.148 4.340 -0.001 0.000 0.234 119 R C 1.916 178.318 176.300 0.172 0.000 1.134 119 R CA 2.016 58.198 56.100 0.137 0.000 0.952 119 R CB -0.172 30.170 30.300 0.070 0.000 0.850 119 R HN 0.382 nan 8.270 nan 0.000 0.433 120 E N -0.284 119.994 120.200 0.131 0.000 2.106 120 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 120 E C 1.945 178.629 176.600 0.140 0.000 0.984 120 E CA 0.965 57.434 56.400 0.116 0.000 0.806 120 E CB -0.066 29.680 29.700 0.076 0.000 0.750 120 E HN 0.477 nan 8.360 nan 0.000 0.458 121 A N 0.867 123.793 122.820 0.176 0.000 1.883 121 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 121 A C 2.019 179.706 177.584 0.171 0.000 1.186 121 A CA 1.450 53.599 52.037 0.186 0.000 0.624 121 A CB -0.848 18.328 19.000 0.293 0.000 0.822 121 A HN 0.397 nan 8.150 nan 0.000 0.444 122 Y N 1.554 121.907 120.300 0.089 0.000 2.097 122 Y HA -0.277 4.273 4.550 -0.001 0.000 0.282 122 Y C 2.314 178.229 175.900 0.024 0.000 1.152 122 Y CA 2.320 60.449 58.100 0.047 0.000 1.136 122 Y CB -0.270 38.217 38.460 0.045 0.000 0.975 122 Y HN 0.350 nan 8.280 nan 0.000 0.498 123 N N 0.356 119.163 118.700 0.178 0.000 2.104 123 N HA -0.198 4.542 4.740 -0.001 0.000 0.190 123 N C 1.848 177.343 175.510 -0.024 0.000 1.024 123 N CA 1.509 54.603 53.050 0.072 0.000 0.853 123 N CB -0.780 37.776 38.487 0.114 0.000 1.008 123 N HN 0.401 nan 8.380 nan 0.000 0.424 124 L N 1.138 122.359 121.223 -0.004 0.000 2.131 124 L HA 0.005 4.344 4.340 -0.001 0.000 0.210 124 L C 2.074 178.844 176.870 -0.167 0.000 1.092 124 L CA 1.592 56.405 54.840 -0.046 0.000 0.759 124 L CB -1.030 41.035 42.059 0.010 0.000 0.903 124 L HN 0.143 nan 8.230 nan 0.000 0.435 125 G N -0.545 108.153 108.800 -0.170 0.000 2.421 125 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 125 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 125 G C 1.584 176.321 174.900 -0.271 0.000 1.171 125 G CA 1.016 45.974 45.100 -0.236 0.000 0.775 125 G HN 0.430 nan 8.290 nan 0.000 0.543 126 L N -0.025 121.020 121.223 -0.297 0.000 2.083 126 L HA -0.049 4.291 4.340 -0.001 0.000 0.209 126 L C 2.753 179.530 176.870 -0.156 0.000 1.083 126 L CA 1.258 55.959 54.840 -0.231 0.000 0.752 126 L CB -0.381 41.560 42.059 -0.197 0.000 0.899 126 L HN 0.311 nan 8.230 nan 0.000 0.433 127 E N 0.652 120.765 120.200 -0.144 0.000 2.051 127 E HA -0.229 4.120 4.350 -0.001 0.000 0.192 127 E C 2.324 178.815 176.600 -0.183 0.000 0.991 127 E CA 1.262 57.600 56.400 -0.104 0.000 0.799 127 E CB -0.012 29.658 29.700 -0.051 0.000 0.748 127 E HN 0.444 nan 8.360 nan 0.000 0.449 128 I N 0.710 121.056 120.570 -0.374 0.000 2.226 128 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 128 I C 2.348 178.336 176.117 -0.215 0.000 1.100 128 I CA 1.179 62.207 61.300 -0.452 0.000 1.374 128 I CB -0.173 37.496 38.000 -0.551 0.000 1.057 128 I HN 0.048 nan 8.210 nan 0.000 0.413 129 K N 0.552 120.844 120.400 -0.180 0.000 2.057 129 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 129 K C 1.904 178.452 176.600 -0.088 0.000 1.049 129 K CA 1.296 57.509 56.287 -0.124 0.000 0.931 129 K CB -0.168 32.259 32.500 -0.122 0.000 0.714 129 K HN 0.296 nan 8.250 nan 0.000 0.440 130 N N 1.153 119.807 118.700 -0.077 0.000 2.142 130 N HA -0.157 4.582 4.740 -0.001 0.000 0.186 130 N C 1.662 177.157 175.510 -0.025 0.000 1.023 130 N CA 1.093 54.117 53.050 -0.042 0.000 0.852 130 N CB -0.147 38.324 38.487 -0.028 0.000 0.998 130 N HN 0.044 nan 8.380 nan 0.000 0.424 131 K N 1.690 122.082 120.400 -0.013 0.000 2.009 131 K HA 0.012 4.332 4.320 -0.001 0.000 0.210 131 K C 1.926 178.525 176.600 -0.002 0.000 1.049 131 K CA 1.091 57.395 56.287 0.029 0.000 0.929 131 K CB -0.557 32.012 32.500 0.116 0.000 0.714 131 K HN 0.153 nan 8.250 nan 0.000 0.440 132 I N 0.296 120.843 120.570 -0.038 0.000 2.286 132 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 132 I C 2.147 178.221 176.117 -0.072 0.000 1.115 132 I CA 0.626 61.881 61.300 -0.075 0.000 1.392 132 I CB -0.259 37.661 38.000 -0.132 0.000 1.065 132 I HN 0.163 nan 8.210 nan 0.000 0.418 133 L N 1.026 122.214 121.223 -0.058 0.000 2.056 133 L HA -0.208 4.132 4.340 -0.001 0.000 0.207 133 L C 2.510 179.362 176.870 -0.030 0.000 1.078 133 L CA 1.871 56.684 54.840 -0.045 0.000 0.749 133 L CB -0.660 41.377 42.059 -0.037 0.000 0.901 133 L HN 0.279 nan 8.230 nan 0.000 0.433 134 E N -0.793 119.394 120.200 -0.021 0.000 2.051 134 E HA -0.234 4.116 4.350 -0.001 0.000 0.192 134 E C 1.804 178.397 176.600 -0.013 0.000 0.991 134 E CA 1.153 57.546 56.400 -0.011 0.000 0.799 134 E CB 0.067 29.766 29.700 -0.002 0.000 0.748 134 E HN 0.333 nan 8.360 nan 0.000 0.449 135 K N -0.025 120.366 120.400 -0.015 0.000 2.116 135 K HA -0.027 4.293 4.320 -0.001 0.000 0.203 135 K C 1.536 178.121 176.600 -0.024 0.000 1.052 135 K CA 0.959 57.237 56.287 -0.016 0.000 0.952 135 K CB 0.213 32.706 32.500 -0.012 0.000 0.729 135 K HN 0.216 nan 8.250 nan 0.000 0.446 136 E N 0.096 120.272 120.200 -0.039 0.000 2.641 136 E HA 0.066 4.416 4.350 -0.001 0.000 0.224 136 E C -0.476 176.098 176.600 -0.044 0.000 0.951 136 E CA -0.105 56.268 56.400 -0.044 0.000 1.102 136 E CB 0.760 30.420 29.700 -0.067 0.000 1.091 136 E HN -0.005 nan 8.360 nan 0.000 0.507 137 K N 1.022 121.397 120.400 -0.041 0.000 3.150 137 K HA -0.162 4.157 4.320 -0.001 0.000 0.267 137 K C -0.229 176.343 176.600 -0.045 0.000 1.028 137 K CA 0.583 56.850 56.287 -0.034 0.000 0.753 137 K CB -1.536 30.952 32.500 -0.020 0.000 1.288 137 K HN 0.193 nan 8.250 nan 0.000 0.473 138 I N 1.099 121.627 120.570 -0.071 0.000 2.465 138 I HA 0.176 4.346 4.170 -0.001 0.000 0.291 138 I C 1.072 177.137 176.117 -0.086 0.000 1.014 138 I CA -0.426 60.820 61.300 -0.090 0.000 1.093 138 I CB 1.993 39.911 38.000 -0.137 0.000 1.267 138 I HN 0.173 nan 8.210 nan 0.000 0.431 139 T N 4.138 118.658 114.554 -0.056 0.000 2.875 139 T HA 0.760 5.110 4.350 -0.001 0.000 0.284 139 T C -0.120 174.575 174.700 -0.008 0.000 0.995 139 T CA -0.555 61.529 62.100 -0.026 0.000 1.060 139 T CB 1.760 70.638 68.868 0.017 0.000 0.967 139 T HN 0.498 nan 8.240 nan 0.000 0.476 140 V N -0.547 119.364 119.914 -0.006 0.000 3.160 140 V HA 0.896 5.016 4.120 -0.001 0.000 0.310 140 V C -0.567 175.523 176.094 -0.008 0.000 1.181 140 V CA -0.938 61.383 62.300 0.034 0.000 1.047 140 V CB 1.791 33.652 31.823 0.064 0.000 1.068 140 V HN 1.013 nan 8.190 nan 0.000 0.441 141 T N 1.353 115.892 114.554 -0.025 0.000 2.829 141 T HA 0.707 5.057 4.350 -0.001 0.000 0.280 141 T C -0.641 174.011 174.700 -0.080 0.000 0.999 141 T CA -0.344 61.734 62.100 -0.037 0.000 0.983 141 T CB 1.553 70.423 68.868 0.003 0.000 0.968 141 T HN 0.754 nan 8.240 nan 0.000 0.446 142 V N 2.204 122.080 119.914 -0.064 0.000 2.547 142 V HA 0.842 4.961 4.120 -0.001 0.000 0.299 142 V C 0.549 176.657 176.094 0.023 0.000 1.040 142 V CA -0.591 61.672 62.300 -0.062 0.000 0.913 142 V CB 1.887 33.649 31.823 -0.102 0.000 0.992 142 V HN 1.042 nan 8.190 nan 0.000 0.449 143 G N 4.327 113.189 108.800 0.102 0.000 2.590 143 G HA2 0.776 4.736 3.960 -0.001 0.000 0.310 143 G HA3 0.776 4.736 3.960 -0.001 0.000 0.310 143 G C -1.264 173.728 174.900 0.154 0.000 1.347 143 G CA -0.433 44.761 45.100 0.157 0.000 0.963 143 G HN 0.573 nan 8.290 nan 0.000 0.494 144 I N 1.300 121.927 120.570 0.095 0.000 2.582 144 I HA 0.707 4.877 4.170 -0.001 0.000 0.292 144 I C 0.015 176.130 176.117 -0.004 0.000 1.066 144 I CA -0.627 60.726 61.300 0.087 0.000 1.053 144 I CB 2.336 40.381 38.000 0.075 0.000 1.241 144 I HN 0.584 nan 8.210 nan 0.000 0.421 145 S N 2.983 118.741 115.700 0.097 0.000 2.714 145 S HA 0.244 4.714 4.470 -0.001 0.000 0.280 145 S C 0.083 174.854 174.600 0.285 0.000 1.200 145 S CA -0.623 57.622 58.200 0.076 0.000 0.900 145 S CB 1.223 64.490 63.200 0.111 0.000 1.235 145 S HN 0.761 nan 8.310 nan 0.000 0.512 146 K N 0.428 120.990 120.400 0.270 0.000 2.432 146 K HA 0.100 4.420 4.320 -0.001 0.000 0.196 146 K C 0.268 177.003 176.600 0.225 0.000 1.038 146 K CA 0.998 57.435 56.287 0.249 0.000 0.986 146 K CB -0.534 32.072 32.500 0.176 0.000 0.782 146 K HN 0.497 nan 8.250 nan 0.000 0.485 147 N N -0.767 118.097 118.700 0.273 0.000 2.934 147 N HA 0.144 4.883 4.740 -0.001 0.000 0.253 147 N C -0.369 175.293 175.510 0.254 0.000 1.466 147 N CA -1.081 52.137 53.050 0.281 0.000 0.858 147 N CB 1.127 39.863 38.487 0.415 0.000 1.459 147 N HN -0.255 nan 8.380 nan 0.000 0.532 148 K N -0.381 120.134 120.400 0.192 0.000 2.032 148 K HA -0.092 4.228 4.320 -0.001 0.000 0.209 148 K C 1.423 178.021 176.600 -0.004 0.000 1.048 148 K CA 1.852 58.145 56.287 0.011 0.000 0.927 148 K CB -0.506 31.769 32.500 -0.375 0.000 0.712 148 K HN 0.338 nan 8.250 nan 0.000 0.441 149 V N 0.912 120.760 119.914 -0.110 0.000 2.255 149 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 149 V C 2.064 177.952 176.094 -0.343 0.000 1.051 149 V CA 1.875 63.962 62.300 -0.355 0.000 1.018 149 V CB -0.546 30.841 31.823 -0.727 0.000 0.641 149 V HN 0.173 nan 8.190 nan 0.000 0.445 150 F N 0.293 120.202 119.950 -0.067 0.000 2.407 150 F HA 0.089 4.616 4.527 -0.001 0.000 0.299 150 F C 2.278 178.068 175.800 -0.017 0.000 1.097 150 F CA 0.867 58.841 58.000 -0.044 0.000 1.422 150 F CB -0.723 38.265 39.000 -0.021 0.000 1.067 150 F HN 0.071 nan 8.300 nan 0.000 0.539 151 A N -0.117 122.804 122.820 0.168 0.000 1.929 151 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 151 A C 2.260 179.868 177.584 0.039 0.000 1.176 151 A CA 1.576 53.711 52.037 0.164 0.000 0.628 151 A CB -0.556 18.607 19.000 0.272 0.000 0.816 151 A HN 0.322 nan 8.150 nan 0.000 0.444 152 K N -0.229 120.046 120.400 -0.209 0.000 2.057 152 K HA -0.027 4.292 4.320 -0.001 0.000 0.206 152 K C 1.775 178.270 176.600 -0.175 0.000 1.050 152 K CA 1.370 57.327 56.287 -0.550 0.000 0.935 152 K CB -0.297 31.793 32.500 -0.683 0.000 0.715 152 K HN 0.456 nan 8.250 nan 0.000 0.439 153 I N 1.194 121.689 120.570 -0.125 0.000 2.264 153 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 153 I C 2.441 178.576 176.117 0.029 0.000 1.111 153 I CA 1.182 62.450 61.300 -0.054 0.000 1.382 153 I CB -0.334 37.629 38.000 -0.063 0.000 1.060 153 I HN 0.284 nan 8.210 nan 0.000 0.418 154 A N 0.693 123.553 122.820 0.067 0.000 1.908 154 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 154 A C 2.537 180.173 177.584 0.088 0.000 1.181 154 A CA 2.021 54.106 52.037 0.080 0.000 0.627 154 A CB -0.859 18.192 19.000 0.085 0.000 0.818 154 A HN 0.442 nan 8.150 nan 0.000 0.445 155 A N -0.147 122.754 122.820 0.135 0.000 1.898 155 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 155 A C 1.748 179.402 177.584 0.116 0.000 1.181 155 A CA 1.761 53.896 52.037 0.163 0.000 0.620 155 A CB -0.584 18.625 19.000 0.348 0.000 0.819 155 A HN 0.454 nan 8.150 nan 0.000 0.442 156 D N -0.201 120.256 120.400 0.095 0.000 2.182 156 D HA -0.157 4.482 4.640 -0.001 0.000 0.201 156 D C 1.938 178.270 176.300 0.053 0.000 0.986 156 D CA 1.413 55.452 54.000 0.066 0.000 0.847 156 D CB -0.318 40.499 40.800 0.029 0.000 0.942 156 D HN 0.528 nan 8.370 nan 0.000 0.467 157 M N -0.133 119.495 119.600 0.047 0.000 2.288 157 M HA 0.011 4.490 4.480 -0.001 0.000 0.266 157 M C 1.919 178.239 176.300 0.034 0.000 1.072 157 M CA 0.934 56.256 55.300 0.037 0.000 1.132 157 M CB 0.154 32.775 32.600 0.035 0.000 1.386 157 M HN -0.073 nan 8.290 nan 0.000 0.432 158 A N 1.054 123.899 122.820 0.040 0.000 2.308 158 A HA 0.071 4.391 4.320 -0.001 0.000 0.217 158 A C 0.699 178.293 177.584 0.016 0.000 1.216 158 A CA -0.264 51.790 52.037 0.028 0.000 0.864 158 A CB -0.367 18.654 19.000 0.035 0.000 0.902 158 A HN 0.465 nan 8.150 nan 0.000 0.499 159 K N 1.117 121.536 120.400 0.032 0.000 2.154 159 K HA 0.510 4.830 4.320 -0.001 0.000 0.264 159 K C -2.640 173.941 176.600 -0.033 0.000 1.008 159 K CA -1.400 54.902 56.287 0.025 0.000 0.937 159 K CB 0.461 33.014 32.500 0.089 0.000 1.002 159 K HN 0.032 nan 8.250 nan 0.000 0.469 160 P HA 0.070 nan 4.420 nan 0.000 0.280 160 P C -0.871 176.378 177.300 -0.084 0.000 1.272 160 P CA -0.571 62.449 63.100 -0.134 0.000 0.819 160 P CB 0.357 31.801 31.700 -0.427 0.000 1.122 161 N N -0.990 117.698 118.700 -0.021 0.000 2.678 161 N HA -0.147 4.593 4.740 -0.001 0.000 0.268 161 N C -0.168 175.324 175.510 -0.030 0.000 1.010 161 N CA 1.300 54.339 53.050 -0.018 0.000 0.784 161 N CB -1.264 37.213 38.487 -0.016 0.000 0.905 161 N HN 0.805 nan 8.380 nan 0.000 0.552 162 G N -0.132 108.654 108.800 -0.024 0.000 3.086 162 G HA2 0.810 4.770 3.960 -0.001 0.000 0.282 162 G HA3 0.810 4.770 3.960 -0.001 0.000 0.282 162 G C -1.066 173.816 174.900 -0.029 0.000 1.343 162 G CA -0.385 44.703 45.100 -0.020 0.000 0.895 162 G HN 0.578 nan 8.290 nan 0.000 0.557 163 I N -0.522 120.042 120.570 -0.009 0.000 2.731 163 I HA 0.620 4.790 4.170 -0.001 0.000 0.289 163 I C -1.778 174.383 176.117 0.074 0.000 1.399 163 I CA -0.739 60.546 61.300 -0.024 0.000 1.048 163 I CB 2.074 39.971 38.000 -0.172 0.000 1.345 163 I HN 0.618 nan 8.210 nan 0.000 0.425 164 K N 6.138 126.585 120.400 0.080 0.000 2.527 164 K HA 0.733 5.052 4.320 -0.001 0.000 0.260 164 K C -2.214 174.429 176.600 0.071 0.000 0.937 164 K CA -0.607 55.742 56.287 0.103 0.000 0.826 164 K CB 2.538 35.075 32.500 0.062 0.000 1.359 164 K HN 0.377 nan 8.250 nan 0.000 0.434 165 V N 4.738 124.671 119.914 0.032 0.000 2.495 165 V HA 0.484 4.604 4.120 -0.001 0.000 0.298 165 V C -0.400 175.585 176.094 -0.183 0.000 1.031 165 V CA -0.740 61.489 62.300 -0.119 0.000 0.871 165 V CB 1.608 33.332 31.823 -0.164 0.000 0.988 165 V HN 0.670 nan 8.190 nan 0.000 0.432 166 I N 4.701 125.122 120.570 -0.249 0.000 2.428 166 I HA 0.280 4.450 4.170 -0.001 0.000 0.279 166 I C -0.054 175.880 176.117 -0.304 0.000 1.040 166 I CA -0.596 60.591 61.300 -0.190 0.000 1.171 166 I CB 1.226 39.182 38.000 -0.074 0.000 1.312 166 I HN 0.788 nan 8.210 nan 0.000 0.470 167 D N 3.208 123.454 120.400 -0.257 0.000 2.384 167 D HA 0.006 4.646 4.640 -0.001 0.000 0.244 167 D C 0.703 176.995 176.300 -0.014 0.000 1.251 167 D CA -0.274 53.670 54.000 -0.093 0.000 0.961 167 D CB 0.820 41.650 40.800 0.049 0.000 1.116 167 D HN 0.276 nan 8.370 nan 0.000 0.484 168 D N -0.777 119.683 120.400 0.101 0.000 2.133 168 D HA -0.220 4.419 4.640 -0.001 0.000 0.195 168 D C 1.593 177.861 176.300 -0.054 0.000 0.997 168 D CA 1.595 55.600 54.000 0.009 0.000 0.840 168 D CB -0.213 40.609 40.800 0.038 0.000 0.947 168 D HN 0.758 nan 8.370 nan 0.000 0.452 169 E N 0.498 120.681 120.200 -0.029 0.000 2.051 169 E HA -0.220 4.130 4.350 -0.001 0.000 0.192 169 E C 1.920 178.478 176.600 -0.070 0.000 0.991 169 E CA 0.995 57.370 56.400 -0.042 0.000 0.799 169 E CB 0.004 29.691 29.700 -0.022 0.000 0.748 169 E HN 0.291 nan 8.360 nan 0.000 0.449 170 E N -0.178 119.973 120.200 -0.082 0.000 2.204 170 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 170 E C 2.049 178.556 176.600 -0.155 0.000 0.989 170 E CA 0.658 57.003 56.400 -0.092 0.000 0.824 170 E CB 0.281 29.933 29.700 -0.080 0.000 0.756 170 E HN 0.169 nan 8.360 nan 0.000 0.477 171 V N 1.302 121.061 119.914 -0.259 0.000 2.295 171 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 171 V C 2.129 178.029 176.094 -0.324 0.000 1.049 171 V CA 1.937 63.922 62.300 -0.525 0.000 1.024 171 V CB -0.313 31.113 31.823 -0.662 0.000 0.648 171 V HN 0.224 nan 8.190 nan 0.000 0.447 172 K N -0.295 119.993 120.400 -0.187 0.000 2.097 172 K HA -0.196 4.123 4.320 -0.001 0.000 0.206 172 K C 2.369 178.930 176.600 -0.063 0.000 1.049 172 K CA 1.482 57.707 56.287 -0.102 0.000 0.933 172 K CB -0.243 32.215 32.500 -0.069 0.000 0.717 172 K HN 0.323 nan 8.250 nan 0.000 0.442 173 R N 1.258 121.721 120.500 -0.062 0.000 2.066 173 R HA -0.077 4.262 4.340 -0.001 0.000 0.232 173 R C 2.184 178.477 176.300 -0.011 0.000 1.131 173 R CA 1.124 57.205 56.100 -0.032 0.000 0.955 173 R CB -0.222 30.059 30.300 -0.031 0.000 0.851 173 R HN 0.125 nan 8.270 nan 0.000 0.432 174 L N 0.664 121.882 121.223 -0.008 0.000 2.083 174 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 174 L C 2.373 179.296 176.870 0.089 0.000 1.083 174 L CA 1.097 55.973 54.840 0.061 0.000 0.752 174 L CB -0.299 41.848 42.059 0.146 0.000 0.899 174 L HN 0.297 nan 8.230 nan 0.000 0.433 175 I N -0.594 120.019 120.570 0.071 0.000 2.657 175 I HA -0.294 3.876 4.170 -0.001 0.000 0.261 175 I C 2.459 178.599 176.117 0.038 0.000 1.212 175 I CA 1.245 62.594 61.300 0.081 0.000 1.453 175 I CB -0.223 37.806 38.000 0.049 0.000 1.092 175 I HN 0.290 nan 8.210 nan 0.000 0.452 176 R N -0.085 120.429 120.500 0.022 0.000 2.164 176 R HA 0.083 4.423 4.340 -0.001 0.000 0.198 176 R C 1.734 178.041 176.300 0.012 0.000 1.028 176 R CA 0.349 56.456 56.100 0.012 0.000 1.083 176 R CB 0.132 30.434 30.300 0.004 0.000 1.026 176 R HN 0.317 nan 8.270 nan 0.000 0.514 177 E N 0.689 120.897 120.200 0.014 0.000 2.400 177 E HA 0.007 4.357 4.350 -0.001 0.000 0.195 177 E C -0.106 176.503 176.600 0.015 0.000 1.012 177 E CA -0.117 56.289 56.400 0.011 0.000 0.875 177 E CB 0.357 30.061 29.700 0.008 0.000 0.859 177 E HN -0.046 nan 8.360 nan 0.000 0.498 178 L N 2.630 123.869 121.223 0.026 0.000 2.367 178 L HA 0.072 4.412 4.340 -0.001 0.000 0.275 178 L C -0.053 176.821 176.870 0.006 0.000 1.129 178 L CA -0.052 54.802 54.840 0.023 0.000 0.839 178 L CB 0.642 42.728 42.059 0.046 0.000 1.133 178 L HN -0.164 nan 8.230 nan 0.000 0.453 179 D N 4.085 124.484 120.400 -0.001 0.000 2.450 179 D HA -0.107 4.532 4.640 -0.001 0.000 0.247 179 D C 1.263 177.552 176.300 -0.018 0.000 1.162 179 D CA 0.408 54.403 54.000 -0.008 0.000 0.879 179 D CB 0.671 41.465 40.800 -0.009 0.000 1.163 179 D HN 0.727 nan 8.370 nan 0.000 0.472 180 I N 3.566 124.124 120.570 -0.021 0.000 2.567 180 I HA -0.230 3.940 4.170 -0.001 0.000 0.257 180 I C 1.930 178.028 176.117 -0.033 0.000 1.184 180 I CA 0.875 62.156 61.300 -0.032 0.000 1.451 180 I CB 0.176 38.160 38.000 -0.027 0.000 1.089 180 I HN 0.504 nan 8.210 nan 0.000 0.441 181 A N -0.410 122.395 122.820 -0.025 0.000 2.168 181 A HA -0.139 4.180 4.320 -0.001 0.000 0.215 181 A C 1.519 179.085 177.584 -0.029 0.000 1.152 181 A CA 1.287 53.310 52.037 -0.023 0.000 0.716 181 A CB -0.323 18.666 19.000 -0.018 0.000 0.794 181 A HN 0.407 nan 8.150 nan 0.000 0.465 182 D N -0.521 119.858 120.400 -0.035 0.000 2.328 182 D HA 0.169 4.808 4.640 -0.001 0.000 0.221 182 D C -0.031 176.226 176.300 -0.071 0.000 1.072 182 D CA 0.163 54.138 54.000 -0.042 0.000 0.850 182 D CB 0.336 41.118 40.800 -0.031 0.000 0.922 182 D HN 0.130 nan 8.370 nan 0.000 0.516 183 V N 2.464 122.329 119.914 -0.082 0.000 2.530 183 V HA 0.150 4.270 4.120 -0.001 0.000 0.282 183 V C -1.994 174.052 176.094 -0.079 0.000 1.048 183 V CA -1.556 60.667 62.300 -0.129 0.000 0.997 183 V CB 1.315 33.050 31.823 -0.146 0.000 0.987 183 V HN -0.093 nan 8.190 nan 0.000 0.477 184 P HA 0.184 nan 4.420 nan 0.000 0.264 184 P C 0.871 178.161 177.300 -0.016 0.000 1.183 184 P CA 1.397 64.454 63.100 -0.072 0.000 0.763 184 P CB 0.478 32.108 31.700 -0.117 0.000 0.807 185 G N 2.523 111.290 108.800 -0.055 0.000 2.175 185 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.244 185 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.244 185 G C -0.002 174.876 174.900 -0.037 0.000 0.982 185 G CA -0.510 44.538 45.100 -0.088 0.000 0.641 185 G HN 0.471 nan 8.290 nan 0.000 0.527 186 I N 2.399 122.964 120.570 -0.009 0.000 2.337 186 I HA 0.539 4.709 4.170 -0.001 0.000 0.285 186 I C 1.181 177.286 176.117 -0.020 0.000 1.041 186 I CA -0.377 60.920 61.300 -0.005 0.000 1.199 186 I CB 0.272 38.275 38.000 0.004 0.000 1.370 186 I HN 0.149 nan 8.210 nan 0.000 0.470 187 G N 4.693 113.479 108.800 -0.023 0.000 2.532 187 G HA2 0.230 4.190 3.960 -0.001 0.000 0.291 187 G HA3 0.230 4.190 3.960 -0.001 0.000 0.291 187 G C 0.695 175.583 174.900 -0.020 0.000 1.349 187 G CA -0.483 44.603 45.100 -0.024 0.000 1.038 187 G HN 0.616 nan 8.290 nan 0.000 0.518 188 N N -0.953 117.736 118.700 -0.019 0.000 2.104 188 N HA -0.135 4.604 4.740 -0.001 0.000 0.190 188 N C 2.246 177.746 175.510 -0.016 0.000 1.024 188 N CA 0.858 53.898 53.050 -0.017 0.000 0.853 188 N CB -0.089 38.389 38.487 -0.015 0.000 1.008 188 N HN 0.407 nan 8.380 nan 0.000 0.424 189 I N 0.681 121.241 120.570 -0.018 0.000 2.179 189 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 189 I C 2.021 178.127 176.117 -0.018 0.000 1.088 189 I CA 1.175 62.464 61.300 -0.018 0.000 1.357 189 I CB -0.464 37.524 38.000 -0.019 0.000 1.051 189 I HN 0.200 nan 8.210 nan 0.000 0.409 190 T N 0.591 115.134 114.554 -0.018 0.000 2.857 190 T HA -0.014 4.336 4.350 -0.001 0.000 0.266 190 T C 2.085 176.776 174.700 -0.015 0.000 1.048 190 T CA 1.122 63.212 62.100 -0.017 0.000 1.139 190 T CB -0.244 68.616 68.868 -0.013 0.000 0.874 190 T HN 0.436 nan 8.240 nan 0.000 0.455 191 A N 1.796 124.608 122.820 -0.014 0.000 1.883 191 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 191 A C 2.226 179.801 177.584 -0.014 0.000 1.186 191 A CA 2.081 54.110 52.037 -0.014 0.000 0.624 191 A CB -0.674 18.318 19.000 -0.015 0.000 0.822 191 A HN 0.442 nan 8.150 nan 0.000 0.444 192 E N 0.293 120.485 120.200 -0.014 0.000 2.085 192 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 192 E C 1.913 178.504 176.600 -0.015 0.000 0.994 192 E CA 1.936 58.328 56.400 -0.014 0.000 0.801 192 E CB -0.279 29.413 29.700 -0.013 0.000 0.743 192 E HN 0.634 nan 8.360 nan 0.000 0.453 193 K N -0.238 120.152 120.400 -0.017 0.000 2.097 193 K HA -0.091 4.229 4.320 -0.001 0.000 0.206 193 K C 2.245 178.833 176.600 -0.020 0.000 1.049 193 K CA 1.370 57.645 56.287 -0.020 0.000 0.933 193 K CB -0.200 32.286 32.500 -0.023 0.000 0.717 193 K HN 0.190 nan 8.250 nan 0.000 0.442 194 L N 0.918 122.130 121.223 -0.019 0.000 2.093 194 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 194 L C 2.567 179.427 176.870 -0.015 0.000 1.085 194 L CA 1.137 55.966 54.840 -0.018 0.000 0.755 194 L CB -0.321 41.729 42.059 -0.016 0.000 0.904 194 L HN 0.150 nan 8.230 nan 0.000 0.435 195 K N 0.727 121.119 120.400 -0.014 0.000 2.097 195 K HA -0.180 4.140 4.320 -0.001 0.000 0.206 195 K C 1.945 178.539 176.600 -0.011 0.000 1.049 195 K CA 1.264 57.544 56.287 -0.012 0.000 0.933 195 K CB 0.081 32.574 32.500 -0.011 0.000 0.717 195 K HN 0.119 nan 8.250 nan 0.000 0.442 196 K N 0.388 120.780 120.400 -0.013 0.000 2.574 196 K HA -0.034 4.285 4.320 -0.001 0.000 0.193 196 K C 1.066 177.658 176.600 -0.014 0.000 1.035 196 K CA 0.500 56.779 56.287 -0.013 0.000 0.982 196 K CB 0.166 32.658 32.500 -0.014 0.000 0.795 196 K HN 0.251 nan 8.250 nan 0.000 0.491 197 L N -1.213 120.001 121.223 -0.014 0.000 2.858 197 L HA 0.185 4.525 4.340 -0.001 0.000 0.251 197 L C 0.936 177.799 176.870 -0.011 0.000 1.149 197 L CA 0.040 54.871 54.840 -0.015 0.000 0.955 197 L CB 0.820 42.867 42.059 -0.020 0.000 1.289 197 L HN 0.266 nan 8.230 nan 0.000 0.542 198 G N 1.305 110.100 108.800 -0.010 0.000 2.148 198 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.254 198 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.254 198 G C 0.232 175.128 174.900 -0.007 0.000 0.981 198 G CA -0.097 44.999 45.100 -0.007 0.000 0.670 198 G HN 0.297 nan 8.290 nan 0.000 0.528 199 I N 1.164 121.729 120.570 -0.009 0.000 2.301 199 I HA 0.264 4.433 4.170 -0.001 0.000 0.292 199 I C 0.540 176.651 176.117 -0.009 0.000 1.046 199 I CA -0.520 60.774 61.300 -0.009 0.000 1.282 199 I CB 0.866 38.859 38.000 -0.011 0.000 1.409 199 I HN 0.028 nan 8.210 nan 0.000 0.484 200 N N 5.222 123.917 118.700 -0.008 0.000 2.145 200 N HA 0.160 4.900 4.740 -0.001 0.000 0.219 200 N C -0.217 175.288 175.510 -0.008 0.000 1.266 200 N CA 0.029 53.074 53.050 -0.008 0.000 0.902 200 N CB 1.048 39.531 38.487 -0.006 0.000 1.078 200 N HN 0.463 nan 8.380 nan 0.000 0.513 201 K N 0.455 120.851 120.400 -0.007 0.000 2.477 201 K HA 0.376 4.695 4.320 -0.001 0.000 0.255 201 K C 1.042 177.638 176.600 -0.006 0.000 0.952 201 K CA -0.605 55.680 56.287 -0.004 0.000 0.826 201 K CB 2.079 34.580 32.500 0.002 0.000 1.331 201 K HN -0.190 nan 8.250 nan 0.000 0.437 202 L N 0.891 122.110 121.223 -0.007 0.000 2.043 202 L HA -0.227 4.113 4.340 -0.001 0.000 0.212 202 L C 2.333 179.203 176.870 0.000 0.000 1.075 202 L CA 1.307 56.139 54.840 -0.013 0.000 0.752 202 L CB -0.389 41.667 42.059 -0.005 0.000 0.891 202 L HN 0.479 nan 8.230 nan 0.000 0.432 203 V N 0.190 120.109 119.914 0.009 0.000 2.380 203 V HA -0.333 3.786 4.120 -0.001 0.000 0.251 203 V C 2.016 178.116 176.094 0.010 0.000 1.063 203 V CA 2.329 64.636 62.300 0.011 0.000 1.055 203 V CB -0.396 31.433 31.823 0.010 0.000 0.657 203 V HN 0.503 nan 8.190 nan 0.000 0.455 204 D N 0.162 120.565 120.400 0.006 0.000 2.190 204 D HA -0.171 4.468 4.640 -0.001 0.000 0.200 204 D C 2.296 178.602 176.300 0.010 0.000 0.992 204 D CA 1.971 55.974 54.000 0.006 0.000 0.854 204 D CB -0.615 40.185 40.800 0.001 0.000 0.936 204 D HN 0.737 nan 8.370 nan 0.000 0.462 205 T N -1.219 113.341 114.554 0.010 0.000 2.929 205 T HA -0.090 4.259 4.350 -0.001 0.000 0.271 205 T C 2.073 176.797 174.700 0.039 0.000 1.085 205 T CA 0.555 62.666 62.100 0.019 0.000 1.125 205 T CB -0.435 68.443 68.868 0.016 0.000 0.874 205 T HN 0.183 nan 8.240 nan 0.000 0.494 206 L N 1.582 122.825 121.223 0.033 0.000 2.395 206 L HA 0.127 4.466 4.340 -0.001 0.000 0.218 206 L C 2.484 179.376 176.870 0.036 0.000 1.130 206 L CA 0.967 55.830 54.840 0.039 0.000 0.826 206 L CB -0.333 41.743 42.059 0.028 0.000 0.941 206 L HN 0.447 nan 8.230 nan 0.000 0.451 207 S N -1.328 114.389 115.700 0.028 0.000 2.557 207 S HA 0.244 4.714 4.470 -0.001 0.000 0.223 207 S C 0.403 175.019 174.600 0.026 0.000 0.969 207 S CA -0.439 57.776 58.200 0.024 0.000 0.927 207 S CB 0.066 63.275 63.200 0.015 0.000 0.806 207 S HN 0.244 nan 8.310 nan 0.000 0.489 208 I N 1.369 121.958 120.570 0.032 0.000 2.793 208 I HA 0.396 4.566 4.170 -0.001 0.000 0.313 208 I C -0.150 175.997 176.117 0.050 0.000 0.998 208 I CA -0.970 60.346 61.300 0.028 0.000 1.140 208 I CB 1.859 39.866 38.000 0.011 0.000 1.327 208 I HN 0.093 nan 8.210 nan 0.000 0.491 209 E N 3.776 124.001 120.200 0.041 0.000 2.324 209 E HA -0.026 4.324 4.350 -0.001 0.000 0.271 209 E C 0.280 176.932 176.600 0.087 0.000 1.028 209 E CA 0.018 56.460 56.400 0.069 0.000 0.890 209 E CB 0.692 30.418 29.700 0.043 0.000 1.004 209 E HN 0.528 nan 8.360 nan 0.000 0.431 210 F N 5.132 125.085 119.950 0.005 0.000 2.043 210 F HA -0.305 4.222 4.527 -0.001 0.000 0.297 210 F C 1.489 177.294 175.800 0.007 0.000 1.118 210 F CA 2.172 60.176 58.000 0.007 0.000 1.202 210 F CB 0.082 39.087 39.000 0.008 0.000 0.965 210 F HN 0.620 nan 8.300 nan 0.000 0.482 211 D N 0.115 120.527 120.400 0.021 0.000 2.221 211 D HA -0.215 4.424 4.640 -0.001 0.000 0.204 211 D C 2.155 178.371 176.300 -0.140 0.000 0.982 211 D CA 1.282 55.232 54.000 -0.085 0.000 0.857 211 D CB -0.364 40.472 40.800 0.060 0.000 0.934 211 D HN 0.416 nan 8.370 nan 0.000 0.475 212 K N 0.391 120.735 120.400 -0.095 0.000 2.062 212 K HA -0.121 4.198 4.320 -0.001 0.000 0.205 212 K C 2.179 178.704 176.600 -0.126 0.000 1.051 212 K CA 0.358 56.597 56.287 -0.080 0.000 0.941 212 K CB -0.051 32.425 32.500 -0.040 0.000 0.719 212 K HN -0.035 nan 8.250 nan 0.000 0.440 213 L N 2.115 123.233 121.223 -0.175 0.000 1.994 213 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 213 L C 2.322 179.034 176.870 -0.264 0.000 1.071 213 L CA 1.931 56.656 54.840 -0.192 0.000 0.745 213 L CB -0.694 41.248 42.059 -0.195 0.000 0.892 213 L HN 0.137 nan 8.230 nan 0.000 0.431 214 K N -0.682 119.432 120.400 -0.476 0.000 1.987 214 K HA -0.198 4.122 4.320 -0.001 0.000 0.216 214 K C 1.985 178.454 176.600 -0.218 0.000 1.051 214 K CA 1.931 57.948 56.287 -0.449 0.000 0.942 214 K CB -1.038 31.064 32.500 -0.663 0.000 0.722 214 K HN 0.457 nan 8.250 nan 0.000 0.444 215 G N 0.830 109.526 108.800 -0.174 0.000 2.532 215 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.222 215 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.222 215 G C 1.324 176.177 174.900 -0.079 0.000 1.102 215 G CA 1.280 46.322 45.100 -0.097 0.000 0.742 215 G HN 0.414 nan 8.290 nan 0.000 0.577 216 M N 0.365 119.909 119.600 -0.092 0.000 2.447 216 M HA 0.304 4.783 4.480 -0.001 0.000 0.266 216 M C 1.981 178.244 176.300 -0.060 0.000 1.120 216 M CA 0.895 56.155 55.300 -0.067 0.000 1.166 216 M CB 0.091 32.654 32.600 -0.063 0.000 1.349 216 M HN 0.337 nan 8.290 nan 0.000 0.463 217 I N -2.902 117.623 120.570 -0.075 0.000 4.147 217 I HA 0.616 4.785 4.170 -0.001 0.000 0.329 217 I C 0.516 176.601 176.117 -0.052 0.000 1.424 217 I CA -0.074 61.193 61.300 -0.055 0.000 1.127 217 I CB -0.147 37.827 38.000 -0.043 0.000 1.128 217 I HN 0.290 nan 8.210 nan 0.000 0.417 218 G N 2.337 111.095 108.800 -0.070 0.000 2.692 218 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.686 218 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.686 218 G C 0.113 174.980 174.900 -0.056 0.000 1.243 218 G CA 0.141 45.210 45.100 -0.052 0.000 0.782 218 G HN 0.513 nan 8.290 nan 0.000 0.625 219 E N 0.611 120.798 120.200 -0.020 0.000 2.077 219 E HA -0.045 4.305 4.350 -0.001 0.000 0.193 219 E C 2.721 179.384 176.600 0.105 0.000 0.989 219 E CA 2.120 58.549 56.400 0.047 0.000 0.800 219 E CB -0.193 29.569 29.700 0.103 0.000 0.746 219 E HN 1.130 nan 8.360 nan 0.000 0.452 220 A N 1.072 123.934 122.820 0.069 0.000 1.858 220 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 220 A C 2.128 179.777 177.584 0.108 0.000 1.190 220 A CA 1.805 53.890 52.037 0.079 0.000 0.617 220 A CB -0.446 18.570 19.000 0.027 0.000 0.827 220 A HN 0.141 nan 8.150 nan 0.000 0.443 221 K N -0.355 120.085 120.400 0.066 0.000 2.097 221 K HA -0.034 4.286 4.320 -0.001 0.000 0.206 221 K C 2.179 178.870 176.600 0.151 0.000 1.049 221 K CA 1.212 57.564 56.287 0.110 0.000 0.933 221 K CB -0.322 32.204 32.500 0.044 0.000 0.717 221 K HN 0.448 nan 8.250 nan 0.000 0.442 222 A N 1.256 124.121 122.820 0.075 0.000 1.877 222 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 222 A C 1.828 179.536 177.584 0.207 0.000 1.186 222 A CA 1.706 53.775 52.037 0.053 0.000 0.620 222 A CB -0.345 18.550 19.000 -0.176 0.000 0.822 222 A HN 0.208 nan 8.150 nan 0.000 0.443 223 K N -1.731 118.842 120.400 0.287 0.000 2.097 223 K HA -0.158 4.162 4.320 -0.001 0.000 0.206 223 K C 1.989 178.732 176.600 0.238 0.000 1.049 223 K CA 1.604 58.065 56.287 0.290 0.000 0.933 223 K CB -0.393 32.257 32.500 0.250 0.000 0.717 223 K HN 0.625 nan 8.250 nan 0.000 0.442 224 Y N 2.003 122.365 120.300 0.104 0.000 2.114 224 Y HA -0.213 4.336 4.550 -0.001 0.000 0.284 224 Y C 1.812 177.746 175.900 0.057 0.000 1.143 224 Y CA 1.410 59.565 58.100 0.090 0.000 1.135 224 Y CB -0.463 38.023 38.460 0.042 0.000 0.980 224 Y HN -0.095 nan 8.280 nan 0.000 0.499 225 L N -0.305 120.882 121.223 -0.060 0.000 2.046 225 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 225 L C 2.543 179.357 176.870 -0.093 0.000 1.077 225 L CA 1.508 56.231 54.840 -0.194 0.000 0.747 225 L CB -0.573 41.456 42.059 -0.050 0.000 0.896 225 L HN 0.299 nan 8.230 nan 0.000 0.432 226 I N -0.325 120.260 120.570 0.025 0.000 2.179 226 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 226 I C 2.831 178.970 176.117 0.037 0.000 1.088 226 I CA 1.607 62.941 61.300 0.056 0.000 1.357 226 I CB -0.346 37.735 38.000 0.134 0.000 1.051 226 I HN 0.369 nan 8.210 nan 0.000 0.409 227 S N 1.216 116.947 115.700 0.052 0.000 2.399 227 S HA -0.156 4.314 4.470 -0.001 0.000 0.231 227 S C 1.988 176.630 174.600 0.071 0.000 1.022 227 S CA 1.019 59.264 58.200 0.075 0.000 0.983 227 S CB -0.753 62.529 63.200 0.136 0.000 0.803 227 S HN 0.411 nan 8.310 nan 0.000 0.480 228 L N 1.104 122.313 121.223 -0.023 0.000 2.072 228 L HA 0.068 4.407 4.340 -0.001 0.000 0.205 228 L C 3.215 180.115 176.870 0.050 0.000 1.079 228 L CA 1.038 55.863 54.840 -0.024 0.000 0.752 228 L CB -0.800 41.073 42.059 -0.310 0.000 0.906 228 L HN 0.468 nan 8.230 nan 0.000 0.436 229 A N 0.171 122.994 122.820 0.006 0.000 1.940 229 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 229 A C 2.245 179.851 177.584 0.036 0.000 1.176 229 A CA 1.468 53.521 52.037 0.026 0.000 0.631 229 A CB -0.467 18.541 19.000 0.013 0.000 0.814 229 A HN 0.350 nan 8.150 nan 0.000 0.446 230 R N -0.953 119.569 120.500 0.038 0.000 2.313 230 R HA 0.010 4.350 4.340 -0.001 0.000 0.199 230 R C 0.007 176.331 176.300 0.040 0.000 0.958 230 R CA 0.542 56.661 56.100 0.033 0.000 1.047 230 R CB -0.097 30.221 30.300 0.030 0.000 0.955 230 R HN 0.471 nan 8.270 nan 0.000 0.481 231 D N 1.093 121.531 120.400 0.064 0.000 2.699 231 D HA -0.189 4.451 4.640 -0.001 0.000 0.239 231 D C -0.076 176.271 176.300 0.078 0.000 1.136 231 D CA 0.979 55.022 54.000 0.071 0.000 0.668 231 D CB -0.920 39.887 40.800 0.011 0.000 1.060 231 D HN 0.465 nan 8.370 nan 0.000 0.429 232 E N -1.036 119.225 120.200 0.102 0.000 2.539 232 E HA 0.026 4.375 4.350 -0.001 0.000 0.215 232 E C 0.117 176.779 176.600 0.104 0.000 0.965 232 E CA -0.494 55.953 56.400 0.079 0.000 1.019 232 E CB 0.487 30.216 29.700 0.049 0.000 1.059 232 E HN 0.471 nan 8.360 nan 0.000 0.496 233 Y N 1.962 122.287 120.300 0.042 0.000 2.632 233 Y HA -0.005 4.544 4.550 -0.001 0.000 0.329 233 Y C 0.344 176.277 175.900 0.056 0.000 1.174 233 Y CA 0.879 59.007 58.100 0.046 0.000 1.469 233 Y CB 0.233 38.712 38.460 0.032 0.000 1.242 233 Y HN -0.110 nan 8.280 nan 0.000 0.540 234 N N 4.572 123.007 118.700 -0.441 0.000 2.577 234 N HA -0.012 4.728 4.740 -0.001 0.000 0.285 234 N C -1.240 174.052 175.510 -0.363 0.000 1.658 234 N CA -0.222 52.671 53.050 -0.261 0.000 0.865 234 N CB 0.278 38.708 38.487 -0.095 0.000 1.419 234 N HN 0.659 nan 8.380 nan 0.000 0.495 235 E N 2.334 122.118 120.200 -0.693 0.000 2.465 235 E HA 0.083 4.432 4.350 -0.001 0.000 0.260 235 E C -2.048 174.439 176.600 -0.188 0.000 0.980 235 E CA -0.859 55.300 56.400 -0.402 0.000 0.927 235 E CB 0.605 30.068 29.700 -0.395 0.000 0.934 235 E HN 0.386 nan 8.360 nan 0.000 0.459 236 P HA 0.123 nan 4.420 nan 0.000 0.272 236 P C -0.190 177.082 177.300 -0.047 0.000 1.230 236 P CA -0.419 62.645 63.100 -0.060 0.000 0.788 236 P CB 0.660 32.334 31.700 -0.043 0.000 0.949 237 I N 2.676 123.239 120.570 -0.011 0.000 2.337 237 I HA 0.219 4.389 4.170 -0.001 0.000 0.291 237 I C 1.245 177.379 176.117 0.027 0.000 1.046 237 I CA 0.113 61.420 61.300 0.013 0.000 1.324 237 I CB -0.057 37.986 38.000 0.071 0.000 1.409 237 I HN 0.372 nan 8.210 nan 0.000 0.494 238 R N 2.773 123.289 120.500 0.026 0.000 2.807 238 R HA 0.655 4.994 4.340 -0.001 0.000 0.276 238 R C -0.750 175.579 176.300 0.048 0.000 0.979 238 R CA -0.807 55.312 56.100 0.032 0.000 0.928 238 R CB 0.714 31.023 30.300 0.015 0.000 1.191 238 R HN 0.347 nan 8.270 nan 0.000 0.471 239 T N 2.689 117.271 114.554 0.046 0.000 2.871 239 T HA 0.032 4.382 4.350 -0.001 0.000 0.296 239 T C 0.122 174.851 174.700 0.050 0.000 0.998 239 T CA 0.204 62.334 62.100 0.050 0.000 1.162 239 T CB 0.074 68.966 68.868 0.040 0.000 0.947 239 T HN 0.269 nan 8.240 nan 0.000 0.536 240 R N 2.245 122.780 120.500 0.057 0.000 2.308 240 R HA 0.434 4.774 4.340 -0.001 0.000 0.305 240 R C -0.767 175.566 176.300 0.055 0.000 1.053 240 R CA -0.523 55.611 56.100 0.057 0.000 0.957 240 R CB 0.996 31.336 30.300 0.066 0.000 1.022 240 R HN 0.360 nan 8.270 nan 0.000 0.461 241 V N 4.511 124.461 119.914 0.060 0.000 2.357 241 V HA 0.267 4.387 4.120 -0.001 0.000 0.284 241 V C 0.514 176.668 176.094 0.101 0.000 1.018 241 V CA -0.818 61.525 62.300 0.072 0.000 0.841 241 V CB 1.248 33.117 31.823 0.076 0.000 0.991 241 V HN 0.677 nan 8.190 nan 0.000 0.437 242 R N 3.680 124.245 120.500 0.109 0.000 2.538 242 R HA 0.070 4.410 4.340 -0.001 0.000 0.282 242 R C 0.757 177.226 176.300 0.281 0.000 1.009 242 R CA 0.096 56.289 56.100 0.155 0.000 1.063 242 R CB 0.490 30.866 30.300 0.128 0.000 0.945 242 R HN 0.547 nan 8.270 nan 0.000 0.414 243 K N 1.017 121.538 120.400 0.202 0.000 2.354 243 K HA 0.073 4.393 4.320 -0.001 0.000 0.194 243 K C 0.061 176.652 176.600 -0.016 0.000 1.045 243 K CA 0.490 56.841 56.287 0.106 0.000 1.026 243 K CB 0.673 33.176 32.500 0.006 0.000 0.866 243 K HN 0.675 nan 8.250 nan 0.000 0.530 244 S N -0.207 115.592 115.700 0.164 0.000 2.537 244 S HA 0.638 5.107 4.470 -0.001 0.000 0.270 244 S C -0.777 174.006 174.600 0.304 0.000 1.142 244 S CA -0.938 57.351 58.200 0.148 0.000 0.870 244 S CB 1.664 64.857 63.200 -0.011 0.000 1.112 244 S HN 0.021 nan 8.310 nan 0.000 0.466 245 I N 1.745 122.551 120.570 0.394 0.000 2.499 245 I HA 0.741 4.910 4.170 -0.001 0.000 0.288 245 I C 0.373 176.662 176.117 0.287 0.000 1.048 245 I CA -0.456 61.018 61.300 0.290 0.000 1.062 245 I CB 2.005 40.148 38.000 0.240 0.000 1.238 245 I HN 1.055 nan 8.210 nan 0.000 0.426 246 G N 4.326 113.243 108.800 0.196 0.000 2.663 246 G HA2 0.789 4.748 3.960 -0.001 0.000 0.299 246 G HA3 0.789 4.748 3.960 -0.001 0.000 0.299 246 G C -1.932 173.055 174.900 0.145 0.000 1.372 246 G CA -0.640 44.566 45.100 0.176 0.000 0.781 246 G HN 0.476 nan 8.290 nan 0.000 0.491 247 R N -0.784 119.791 120.500 0.124 0.000 2.566 247 R HA 0.644 4.984 4.340 -0.001 0.000 0.271 247 R C -2.043 174.304 176.300 0.079 0.000 1.071 247 R CA -0.655 55.512 56.100 0.111 0.000 0.915 247 R CB 1.630 32.017 30.300 0.144 0.000 1.228 247 R HN 0.616 nan 8.270 nan 0.000 0.449 248 I N 6.204 126.811 120.570 0.061 0.000 2.512 248 I HA 0.475 4.644 4.170 -0.001 0.000 0.287 248 I C -1.353 174.781 176.117 0.029 0.000 1.069 248 I CA -0.692 60.628 61.300 0.035 0.000 1.056 248 I CB 1.865 39.875 38.000 0.016 0.000 1.229 248 I HN 0.574 nan 8.210 nan 0.000 0.429 249 V N 4.045 123.970 119.914 0.018 0.000 2.715 249 V HA 0.680 4.800 4.120 -0.001 0.000 0.310 249 V C 0.082 176.123 176.094 -0.089 0.000 1.054 249 V CA -0.439 61.862 62.300 0.001 0.000 0.928 249 V CB 1.524 33.384 31.823 0.062 0.000 1.007 249 V HN 0.734 nan 8.190 nan 0.000 0.437 250 T N 5.912 120.409 114.554 -0.094 0.000 2.832 250 T HA 0.489 4.838 4.350 -0.001 0.000 0.296 250 T C 0.084 174.606 174.700 -0.296 0.000 0.968 250 T CA -0.081 61.926 62.100 -0.156 0.000 1.107 250 T CB 0.581 69.393 68.868 -0.092 0.000 0.916 250 T HN 0.713 nan 8.240 nan 0.000 0.517 251 M N 2.691 122.016 119.600 -0.458 0.000 2.274 251 M HA 0.294 4.773 4.480 -0.001 0.000 0.344 251 M C 1.624 177.770 176.300 -0.256 0.000 1.161 251 M CA -0.826 54.013 55.300 -0.769 0.000 1.126 251 M CB 0.946 33.021 32.600 -0.874 0.000 1.522 251 M HN 0.448 nan 8.290 nan 0.000 0.461 252 K N 2.311 122.683 120.400 -0.047 0.000 2.189 252 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 252 K C 0.078 176.694 176.600 0.027 0.000 1.046 252 K CA 1.711 58.031 56.287 0.055 0.000 0.928 252 K CB 0.116 32.703 32.500 0.145 0.000 0.720 252 K HN 0.769 nan 8.250 nan 0.000 0.458 253 R N -1.156 119.349 120.500 0.007 0.000 2.629 253 R HA 0.322 4.662 4.340 -0.001 0.000 0.266 253 R C -1.377 174.915 176.300 -0.014 0.000 1.051 253 R CA -0.877 55.230 56.100 0.012 0.000 0.895 253 R CB 0.359 30.683 30.300 0.040 0.000 1.246 253 R HN -0.164 nan 8.270 nan 0.000 0.459 254 N N 0.730 119.423 118.700 -0.012 0.000 2.344 254 N HA 0.287 5.027 4.740 -0.001 0.000 0.236 254 N C -0.718 174.790 175.510 -0.004 0.000 1.279 254 N CA 0.550 53.588 53.050 -0.020 0.000 0.882 254 N CB 0.815 39.297 38.487 -0.009 0.000 1.110 254 N HN 0.667 nan 8.380 nan 0.000 0.436 255 S N -0.871 114.825 115.700 -0.007 0.000 2.622 255 S HA 0.426 4.895 4.470 -0.001 0.000 0.275 255 S C -1.452 173.148 174.600 0.001 0.000 1.112 255 S CA -0.977 57.227 58.200 0.006 0.000 0.837 255 S CB 0.630 63.846 63.200 0.026 0.000 1.082 255 S HN 0.794 nan 8.310 nan 0.000 0.456 256 R N 2.003 122.506 120.500 0.005 0.000 2.615 256 R HA 0.316 4.655 4.340 -0.001 0.000 0.448 256 R C -0.489 175.814 176.300 0.005 0.000 1.009 256 R CA -0.634 55.467 56.100 0.002 0.000 1.111 256 R CB -0.257 30.043 30.300 -0.000 0.000 1.461 256 R HN 0.418 nan 8.270 nan 0.000 0.587 257 N N 2.033 120.739 118.700 0.011 0.000 2.462 257 N HA 0.020 4.759 4.740 -0.001 0.000 0.242 257 N C 0.784 176.298 175.510 0.007 0.000 1.010 257 N CA -0.257 52.800 53.050 0.012 0.000 0.939 257 N CB 1.420 39.918 38.487 0.018 0.000 1.127 257 N HN 0.193 nan 8.380 nan 0.000 0.509 258 L N 4.440 125.663 121.223 0.001 0.000 1.991 258 L HA -0.205 4.134 4.340 -0.001 0.000 0.221 258 L C 1.936 178.791 176.870 -0.024 0.000 1.079 258 L CA 1.983 56.816 54.840 -0.012 0.000 0.778 258 L CB -0.493 41.565 42.059 -0.002 0.000 0.893 258 L HN 0.574 nan 8.230 nan 0.000 0.437 259 E N -0.432 119.764 120.200 -0.007 0.000 2.160 259 E HA -0.285 4.065 4.350 -0.001 0.000 0.195 259 E C 2.124 178.713 176.600 -0.017 0.000 0.991 259 E CA 1.476 57.871 56.400 -0.008 0.000 0.810 259 E CB -0.178 29.529 29.700 0.011 0.000 0.742 259 E HN 0.739 nan 8.360 nan 0.000 0.466 260 E N 0.099 120.302 120.200 0.004 0.000 2.285 260 E HA -0.048 4.302 4.350 -0.001 0.000 0.194 260 E C 1.985 178.630 176.600 0.074 0.000 0.997 260 E CA 0.241 56.658 56.400 0.029 0.000 0.845 260 E CB 0.139 29.871 29.700 0.053 0.000 0.782 260 E HN 0.207 nan 8.360 nan 0.000 0.491 261 I N 0.410 121.010 120.570 0.051 0.000 2.585 261 I HA -0.131 4.038 4.170 -0.001 0.000 0.254 261 I C 2.247 178.352 176.117 -0.020 0.000 1.129 261 I CA 0.308 61.668 61.300 0.101 0.000 1.455 261 I CB -0.101 37.912 38.000 0.021 0.000 1.111 261 I HN -0.015 nan 8.210 nan 0.000 0.433 262 K N 1.166 121.445 120.400 -0.202 0.000 2.032 262 K HA -0.233 4.087 4.320 -0.001 0.000 0.218 262 K C -0.353 175.895 176.600 -0.587 0.000 1.054 262 K CA 2.227 58.170 56.287 -0.573 0.000 0.941 262 K CB -1.561 30.615 32.500 -0.540 0.000 0.720 262 K HN 0.205 nan 8.250 nan 0.000 0.449 263 P HA -0.209 nan 4.420 nan 0.000 0.217 263 P C 1.035 178.252 177.300 -0.138 0.000 1.158 263 P CA 1.598 64.598 63.100 -0.167 0.000 0.887 263 P CB -0.098 31.433 31.700 -0.281 0.000 0.792 264 Y N -1.369 118.898 120.300 -0.055 0.000 2.145 264 Y HA -0.132 4.418 4.550 -0.001 0.000 0.286 264 Y C 2.330 178.212 175.900 -0.030 0.000 1.145 264 Y CA 0.834 58.920 58.100 -0.023 0.000 1.148 264 Y CB -1.525 36.916 38.460 -0.033 0.000 0.981 264 Y HN -0.137 nan 8.280 nan 0.000 0.507 265 L N -0.864 120.383 121.223 0.041 0.000 2.043 265 L HA -0.235 4.105 4.340 -0.001 0.000 0.212 265 L C 1.886 178.796 176.870 0.066 0.000 1.075 265 L CA 1.816 56.637 54.840 -0.032 0.000 0.752 265 L CB -0.915 41.022 42.059 -0.202 0.000 0.891 265 L HN 0.079 nan 8.230 nan 0.000 0.432 266 F N -0.263 119.682 119.950 -0.009 0.000 2.259 266 F HA -0.025 4.501 4.527 -0.001 0.000 0.298 266 F C 2.734 178.552 175.800 0.029 0.000 1.088 266 F CA 1.159 59.116 58.000 -0.072 0.000 1.358 266 F CB -1.015 38.065 39.000 0.134 0.000 1.040 266 F HN 0.160 nan 8.300 nan 0.000 0.505 267 R N 0.509 121.158 120.500 0.248 0.000 2.075 267 R HA -0.087 4.253 4.340 -0.001 0.000 0.232 267 R C 2.336 178.744 176.300 0.181 0.000 1.126 267 R CA 1.255 57.468 56.100 0.188 0.000 0.963 267 R CB -0.379 30.011 30.300 0.150 0.000 0.858 267 R HN 0.177 nan 8.270 nan 0.000 0.435 268 A N 1.008 123.933 122.820 0.174 0.000 1.933 268 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 268 A C 2.115 179.833 177.584 0.222 0.000 1.175 268 A CA 1.284 53.423 52.037 0.169 0.000 0.628 268 A CB -0.439 18.638 19.000 0.128 0.000 0.814 268 A HN 0.359 nan 8.150 nan 0.000 0.444 269 I N -0.673 120.024 120.570 0.212 0.000 2.252 269 I HA -0.178 3.991 4.170 -0.001 0.000 0.245 269 I C 2.492 178.813 176.117 0.341 0.000 1.102 269 I CA 1.042 62.521 61.300 0.299 0.000 1.385 269 I CB -0.352 37.656 38.000 0.014 0.000 1.064 269 I HN 0.280 nan 8.210 nan 0.000 0.414 270 E N 1.014 121.362 120.200 0.248 0.000 2.038 270 E HA -0.239 4.111 4.350 -0.001 0.000 0.195 270 E C 2.050 178.805 176.600 0.259 0.000 1.000 270 E CA 1.408 57.953 56.400 0.242 0.000 0.803 270 E CB -0.260 29.554 29.700 0.191 0.000 0.750 270 E HN 0.533 nan 8.360 nan 0.000 0.448 271 E N 0.405 120.742 120.200 0.229 0.000 2.077 271 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 271 E C 2.227 178.998 176.600 0.285 0.000 0.989 271 E CA 1.050 57.589 56.400 0.232 0.000 0.800 271 E CB 0.011 29.818 29.700 0.180 0.000 0.746 271 E HN 0.046 nan 8.360 nan 0.000 0.452 272 S N 0.211 116.092 115.700 0.302 0.000 2.356 272 S HA -0.175 4.294 4.470 -0.001 0.000 0.223 272 S C 1.748 176.433 174.600 0.142 0.000 1.032 272 S CA 1.053 59.428 58.200 0.292 0.000 1.005 272 S CB -0.388 63.127 63.200 0.524 0.000 0.867 272 S HN 0.317 nan 8.310 nan 0.000 0.449 273 Y N 0.109 120.452 120.300 0.071 0.000 2.224 273 Y HA -0.209 4.341 4.550 -0.001 0.000 0.289 273 Y C 2.339 178.257 175.900 0.030 0.000 1.146 273 Y CA 1.675 59.747 58.100 -0.046 0.000 1.182 273 Y CB -0.449 37.988 38.460 -0.037 0.000 0.983 273 Y HN 0.341 nan 8.280 nan 0.000 0.524 274 Y N 1.108 121.480 120.300 0.120 0.000 2.128 274 Y HA -0.278 4.271 4.550 -0.001 0.000 0.284 274 Y C 2.108 178.012 175.900 0.006 0.000 1.154 274 Y CA 1.799 59.936 58.100 0.061 0.000 1.149 274 Y CB -0.460 38.039 38.460 0.066 0.000 0.976 274 Y HN -0.044 nan 8.280 nan 0.000 0.505 275 K N 0.081 120.451 120.400 -0.049 0.000 2.097 275 K HA -0.164 4.156 4.320 -0.001 0.000 0.206 275 K C 2.077 178.546 176.600 -0.218 0.000 1.049 275 K CA 1.635 57.825 56.287 -0.161 0.000 0.933 275 K CB -0.394 32.106 32.500 0.001 0.000 0.717 275 K HN 0.374 nan 8.250 nan 0.000 0.442 276 L N 0.738 121.825 121.223 -0.227 0.000 2.187 276 L HA -0.248 4.091 4.340 -0.001 0.000 0.213 276 L C 1.192 177.872 176.870 -0.317 0.000 1.100 276 L CA 0.810 55.445 54.840 -0.342 0.000 0.765 276 L CB -0.613 41.158 42.059 -0.479 0.000 0.904 276 L HN 0.393 nan 8.230 nan 0.000 0.437 277 D N -0.139 120.105 120.400 -0.260 0.000 4.230 277 D HA -0.322 4.318 4.640 -0.001 0.000 0.138 277 D C 1.073 177.275 176.300 -0.162 0.000 0.772 277 D CA 2.160 56.028 54.000 -0.220 0.000 1.136 277 D CB -0.639 40.027 40.800 -0.225 0.000 0.547 277 D HN 0.189 nan 8.370 nan 0.000 0.537 278 K N 0.551 120.856 120.400 -0.158 0.000 2.374 278 K HA 0.195 4.515 4.320 -0.001 0.000 0.196 278 K C 0.622 177.138 176.600 -0.140 0.000 1.023 278 K CA -0.149 56.068 56.287 -0.116 0.000 1.103 278 K CB 0.511 32.960 32.500 -0.086 0.000 0.848 278 K HN 0.142 nan 8.250 nan 0.000 0.528 279 R N 1.300 121.658 120.500 -0.236 0.000 2.543 279 R HA 0.183 4.523 4.340 -0.001 0.000 0.277 279 R C -0.202 175.991 176.300 -0.178 0.000 1.074 279 R CA 0.075 56.005 56.100 -0.283 0.000 1.076 279 R CB 0.578 30.477 30.300 -0.668 0.000 0.993 279 R HN -0.048 nan 8.270 nan 0.000 0.459 280 I N 5.376 125.930 120.570 -0.027 0.000 2.382 280 I HA 0.286 4.456 4.170 -0.001 0.000 0.285 280 I C -2.176 174.053 176.117 0.187 0.000 1.007 280 I CA -2.976 58.348 61.300 0.041 0.000 1.142 280 I CB 1.332 39.363 38.000 0.051 0.000 1.289 280 I HN 0.403 nan 8.210 nan 0.000 0.453 281 P HA 0.353 nan 4.420 nan 0.000 0.286 281 P C -0.208 177.196 177.300 0.173 0.000 1.261 281 P CA -0.511 62.746 63.100 0.262 0.000 0.821 281 P CB 1.923 33.809 31.700 0.311 0.000 1.013 282 K N 0.457 120.949 120.400 0.155 0.000 2.355 282 K HA 0.391 4.711 4.320 -0.001 0.000 0.198 282 K C 0.492 177.247 176.600 0.259 0.000 1.039 282 K CA -0.016 56.378 56.287 0.178 0.000 1.075 282 K CB 0.918 33.505 32.500 0.145 0.000 0.870 282 K HN 0.513 nan 8.250 nan 0.000 0.540 283 A N 1.501 124.458 122.820 0.228 0.000 2.435 283 A HA 0.711 5.030 4.320 -0.001 0.000 0.304 283 A C -1.407 176.345 177.584 0.280 0.000 1.064 283 A CA -0.687 51.499 52.037 0.250 0.000 0.727 283 A CB 1.376 20.480 19.000 0.174 0.000 1.284 283 A HN 0.212 nan 8.150 nan 0.000 0.415 284 I N 1.043 121.733 120.570 0.201 0.000 2.619 284 I HA 0.624 4.794 4.170 -0.001 0.000 0.292 284 I C -1.722 174.340 176.117 -0.091 0.000 1.100 284 I CA -0.532 60.791 61.300 0.039 0.000 1.043 284 I CB 1.864 39.909 38.000 0.074 0.000 1.239 284 I HN 0.848 nan 8.210 nan 0.000 0.420 285 H N 5.094 124.057 119.070 -0.179 0.000 2.589 285 H HA 0.506 5.061 4.556 -0.001 0.000 0.351 285 H C -0.983 174.260 175.328 -0.141 0.000 1.074 285 H CA -0.427 55.551 56.048 -0.116 0.000 1.203 285 H CB 2.329 32.035 29.762 -0.094 0.000 1.558 285 H HN 0.233 nan 8.280 nan 0.000 0.522 286 V N 4.519 124.430 119.914 -0.004 0.000 2.383 286 V HA 0.261 4.381 4.120 -0.001 0.000 0.275 286 V C -0.309 175.787 176.094 0.004 0.000 1.036 286 V CA -0.568 61.720 62.300 -0.021 0.000 0.889 286 V CB 1.281 33.092 31.823 -0.020 0.000 0.985 286 V HN 0.502 nan 8.190 nan 0.000 0.459 287 V N 4.693 124.603 119.914 -0.005 0.000 2.417 287 V HA 0.809 4.928 4.120 -0.001 0.000 0.291 287 V C 0.292 176.378 176.094 -0.013 0.000 1.024 287 V CA -0.462 61.836 62.300 -0.003 0.000 0.861 287 V CB 1.634 33.453 31.823 -0.007 0.000 0.985 287 V HN 0.950 nan 8.190 nan 0.000 0.436 288 A N 4.525 127.337 122.820 -0.013 0.000 2.343 288 A HA 0.838 5.158 4.320 -0.001 0.000 0.316 288 A C -0.882 176.689 177.584 -0.021 0.000 1.104 288 A CA -0.557 51.468 52.037 -0.021 0.000 0.768 288 A CB 1.722 20.710 19.000 -0.020 0.000 1.213 288 A HN 0.630 nan 8.150 nan 0.000 0.456 289 V N 3.434 123.332 119.914 -0.028 0.000 2.328 289 V HA 0.370 4.490 4.120 -0.001 0.000 0.278 289 V C 0.906 176.985 176.094 -0.026 0.000 1.021 289 V CA -0.059 62.226 62.300 -0.025 0.000 0.838 289 V CB 1.006 32.813 31.823 -0.027 0.000 0.999 289 V HN 1.113 nan 8.190 nan 0.000 0.447 290 T N 1.321 115.864 114.554 -0.019 0.000 2.701 290 T HA 0.104 4.454 4.350 -0.001 0.000 0.303 290 T C 1.320 176.012 174.700 -0.015 0.000 1.030 290 T CA 0.233 62.323 62.100 -0.017 0.000 1.010 290 T CB 0.636 69.497 68.868 -0.012 0.000 1.007 290 T HN 0.826 nan 8.240 nan 0.000 0.532 291 E N 0.798 120.992 120.200 -0.011 0.000 2.118 291 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 291 E C 1.212 177.812 176.600 -0.001 0.000 0.992 291 E CA 1.498 57.895 56.400 -0.005 0.000 0.804 291 E CB -0.411 29.288 29.700 -0.002 0.000 0.741 291 E HN 0.850 nan 8.360 nan 0.000 0.458 292 D N 1.422 121.820 120.400 -0.002 0.000 2.336 292 D HA -0.058 4.582 4.640 -0.001 0.000 0.229 292 D C 1.042 177.341 176.300 -0.002 0.000 1.061 292 D CA 0.081 54.081 54.000 -0.000 0.000 0.875 292 D CB -0.069 40.730 40.800 -0.002 0.000 0.904 292 D HN 0.393 nan 8.370 nan 0.000 0.525 293 L N -0.832 120.388 121.223 -0.004 0.000 4.759 293 L HA -0.202 4.138 4.340 -0.001 0.000 0.419 293 L C 0.251 177.116 176.870 -0.008 0.000 1.093 293 L CA 0.488 55.324 54.840 -0.007 0.000 1.037 293 L CB -1.650 40.407 42.059 -0.003 0.000 2.095 293 L HN 0.162 nan 8.230 nan 0.000 0.739 294 D N 0.920 121.315 120.400 -0.008 0.000 2.360 294 D HA 0.481 5.121 4.640 -0.001 0.000 0.242 294 D C 0.076 176.369 176.300 -0.010 0.000 1.184 294 D CA 0.087 54.082 54.000 -0.009 0.000 0.930 294 D CB 0.840 41.635 40.800 -0.008 0.000 1.161 294 D HN 0.194 nan 8.370 nan 0.000 0.447 295 I N 1.747 122.311 120.570 -0.010 0.000 2.378 295 I HA 0.218 4.388 4.170 -0.001 0.000 0.291 295 I C -0.510 175.602 176.117 -0.008 0.000 0.992 295 I CA -0.929 60.365 61.300 -0.010 0.000 1.154 295 I CB 1.966 39.959 38.000 -0.012 0.000 1.315 295 I HN 0.009 nan 8.210 nan 0.000 0.448 296 V N 4.839 124.749 119.914 -0.007 0.000 2.448 296 V HA 0.516 4.635 4.120 -0.001 0.000 0.295 296 V C -0.143 175.953 176.094 0.003 0.000 1.025 296 V CA -0.406 61.892 62.300 -0.003 0.000 0.859 296 V CB 1.666 33.486 31.823 -0.006 0.000 0.988 296 V HN 0.792 nan 8.190 nan 0.000 0.431 297 S N 5.862 121.570 115.700 0.013 0.000 2.536 297 S HA 0.810 5.280 4.470 -0.001 0.000 0.287 297 S C -1.069 173.552 174.600 0.034 0.000 1.101 297 S CA -0.863 57.357 58.200 0.033 0.000 0.950 297 S CB 1.695 64.930 63.200 0.058 0.000 1.056 297 S HN 0.612 nan 8.310 nan 0.000 0.481 298 R N 2.118 122.630 120.500 0.019 0.000 2.538 298 R HA 0.642 4.981 4.340 -0.001 0.000 0.292 298 R C 0.033 176.268 176.300 -0.109 0.000 1.008 298 R CA -0.481 55.601 56.100 -0.029 0.000 0.896 298 R CB 1.247 31.528 30.300 -0.031 0.000 1.187 298 R HN 0.872 nan 8.270 nan 0.000 0.440 299 G N 0.784 109.434 108.800 -0.249 0.000 3.015 299 G HA2 0.769 4.728 3.960 -0.001 0.000 0.281 299 G HA3 0.769 4.728 3.960 -0.001 0.000 0.281 299 G C -1.316 173.360 174.900 -0.373 0.000 1.386 299 G CA -0.568 44.201 45.100 -0.552 0.000 0.959 299 G HN 0.366 nan 8.290 nan 0.000 0.522 300 R N -0.965 119.326 120.500 -0.347 0.000 2.594 300 R HA 0.548 4.888 4.340 -0.001 0.000 0.265 300 R C -1.632 174.589 176.300 -0.132 0.000 1.070 300 R CA -0.461 55.494 56.100 -0.242 0.000 0.909 300 R CB 1.901 32.035 30.300 -0.277 0.000 1.243 300 R HN 0.552 nan 8.270 nan 0.000 0.455 301 T N 4.060 118.519 114.554 -0.158 0.000 2.779 301 T HA 0.514 4.863 4.350 -0.001 0.000 0.280 301 T C -0.965 173.687 174.700 -0.080 0.000 0.987 301 T CA -0.229 61.871 62.100 0.001 0.000 0.966 301 T CB 0.377 69.244 68.868 -0.002 0.000 0.933 301 T HN 0.235 nan 8.240 nan 0.000 0.442 302 F N 3.684 123.633 119.950 -0.002 0.000 2.440 302 F HA 0.418 4.945 4.527 -0.001 0.000 0.328 302 F C -1.059 174.701 175.800 -0.067 0.000 1.070 302 F CA -2.391 55.598 58.000 -0.019 0.000 1.011 302 F CB 0.876 39.893 39.000 0.028 0.000 1.226 302 F HN 0.331 nan 8.300 nan 0.000 0.491 303 P HA -0.048 nan 4.420 nan 0.000 0.229 303 P C -0.262 176.840 177.300 -0.331 0.000 1.160 303 P CA 1.416 64.372 63.100 -0.239 0.000 0.777 303 P CB 0.417 31.861 31.700 -0.427 0.000 0.814 304 H N -1.224 117.945 119.070 0.165 0.000 2.907 304 H HA 0.445 5.000 4.556 -0.001 0.000 0.361 304 H C 0.629 176.008 175.328 0.085 0.000 1.194 304 H CA -0.934 55.178 56.048 0.107 0.000 1.152 304 H CB 0.522 30.333 29.762 0.082 0.000 1.867 304 H HN -0.119 nan 8.280 nan 0.000 0.561 305 G N 0.447 109.366 108.800 0.198 0.000 2.474 305 G HA2 0.237 4.197 3.960 -0.001 0.000 0.233 305 G HA3 0.237 4.197 3.960 -0.001 0.000 0.233 305 G C 0.022 174.938 174.900 0.025 0.000 1.278 305 G CA -0.316 44.848 45.100 0.106 0.000 0.861 305 G HN 0.438 nan 8.290 nan 0.000 0.567 306 I N 1.779 122.345 120.570 -0.008 0.000 2.304 306 I HA 0.161 4.330 4.170 -0.001 0.000 0.291 306 I C 0.953 177.098 176.117 0.048 0.000 1.018 306 I CA -0.431 60.813 61.300 -0.093 0.000 1.260 306 I CB 1.244 39.203 38.000 -0.067 0.000 1.390 306 I HN 0.562 nan 8.210 nan 0.000 0.475 307 S N 5.417 121.117 115.700 0.001 0.000 2.614 307 S HA 0.183 4.653 4.470 -0.001 0.000 0.265 307 S C 1.025 175.604 174.600 -0.035 0.000 1.303 307 S CA -0.658 57.550 58.200 0.013 0.000 1.000 307 S CB 1.626 64.809 63.200 -0.027 0.000 0.935 307 S HN 0.717 nan 8.310 nan 0.000 0.551 308 K N 0.423 120.673 120.400 -0.250 0.000 2.209 308 K HA -0.154 4.165 4.320 -0.001 0.000 0.204 308 K C 1.560 178.099 176.600 -0.101 0.000 1.048 308 K CA 1.596 57.563 56.287 -0.533 0.000 0.940 308 K CB -0.209 31.831 32.500 -0.768 0.000 0.729 308 K HN 0.719 nan 8.250 nan 0.000 0.451 309 E N -0.444 119.702 120.200 -0.091 0.000 2.047 309 E HA -0.107 4.243 4.350 -0.001 0.000 0.191 309 E C 1.883 178.508 176.600 0.043 0.000 0.987 309 E CA 1.717 58.087 56.400 -0.050 0.000 0.799 309 E CB -0.245 29.403 29.700 -0.085 0.000 0.752 309 E HN 0.207 nan 8.360 nan 0.000 0.449 310 T N 0.502 115.066 114.554 0.016 0.000 2.788 310 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 310 T C 1.900 176.654 174.700 0.091 0.000 1.044 310 T CA 1.202 63.315 62.100 0.023 0.000 1.139 310 T CB -0.343 68.466 68.868 -0.098 0.000 0.867 310 T HN 0.279 nan 8.240 nan 0.000 0.454 311 A N 0.171 123.073 122.820 0.136 0.000 1.933 311 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 311 A C 2.011 179.720 177.584 0.208 0.000 1.175 311 A CA 1.343 53.534 52.037 0.257 0.000 0.628 311 A CB -0.944 18.304 19.000 0.412 0.000 0.814 311 A HN 0.565 nan 8.150 nan 0.000 0.444 312 Y N 1.218 121.560 120.300 0.071 0.000 2.133 312 Y HA -0.247 4.303 4.550 -0.001 0.000 0.287 312 Y C 3.256 179.244 175.900 0.146 0.000 1.134 312 Y CA 2.150 60.281 58.100 0.052 0.000 1.133 312 Y CB -0.245 38.095 38.460 -0.199 0.000 0.987 312 Y HN 0.497 nan 8.280 nan 0.000 0.502 313 S N -0.377 115.476 115.700 0.254 0.000 2.356 313 S HA -0.230 4.239 4.470 -0.001 0.000 0.223 313 S C 1.883 176.601 174.600 0.198 0.000 1.032 313 S CA 1.445 59.768 58.200 0.204 0.000 1.005 313 S CB -0.543 62.745 63.200 0.148 0.000 0.867 313 S HN 0.383 nan 8.310 nan 0.000 0.449 314 E N 2.343 122.667 120.200 0.207 0.000 2.077 314 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 314 E C 2.254 178.957 176.600 0.171 0.000 0.989 314 E CA 1.594 58.128 56.400 0.224 0.000 0.800 314 E CB -0.575 29.329 29.700 0.339 0.000 0.746 314 E HN 0.740 nan 8.360 nan 0.000 0.452 315 S N -0.787 115.013 115.700 0.166 0.000 2.383 315 S HA -0.154 4.315 4.470 -0.001 0.000 0.229 315 S C 2.131 176.791 174.600 0.100 0.000 1.030 315 S CA 1.287 59.554 58.200 0.112 0.000 1.002 315 S CB -0.699 62.565 63.200 0.106 0.000 0.829 315 S HN 0.128 nan 8.310 nan 0.000 0.467 316 V N 2.306 122.311 119.914 0.152 0.000 2.427 316 V HA -0.141 3.979 4.120 -0.001 0.000 0.248 316 V C 2.646 178.787 176.094 0.079 0.000 1.051 316 V CA 1.909 64.280 62.300 0.119 0.000 1.048 316 V CB -0.694 31.241 31.823 0.187 0.000 0.666 316 V HN 0.517 nan 8.190 nan 0.000 0.456 317 K N -0.010 120.443 120.400 0.087 0.000 2.025 317 K HA -0.092 4.228 4.320 -0.001 0.000 0.207 317 K C 2.121 178.741 176.600 0.033 0.000 1.049 317 K CA 1.338 57.660 56.287 0.059 0.000 0.933 317 K CB -0.335 32.204 32.500 0.066 0.000 0.714 317 K HN 0.339 nan 8.250 nan 0.000 0.438 318 L N 0.867 122.109 121.223 0.032 0.000 2.046 318 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 318 L C 2.482 179.352 176.870 0.001 0.000 1.077 318 L CA 0.541 55.384 54.840 0.005 0.000 0.747 318 L CB -0.517 41.539 42.059 -0.005 0.000 0.896 318 L HN 0.175 nan 8.230 nan 0.000 0.432 319 L N -0.181 121.046 121.223 0.006 0.000 2.042 319 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 319 L C 2.499 179.368 176.870 -0.002 0.000 1.076 319 L CA 1.806 56.643 54.840 -0.005 0.000 0.749 319 L CB -0.652 41.398 42.059 -0.015 0.000 0.893 319 L HN 0.258 nan 8.230 nan 0.000 0.432 320 Q N -0.645 119.159 119.800 0.007 0.000 2.119 320 Q HA -0.246 4.094 4.340 -0.001 0.000 0.201 320 Q C 2.260 178.262 176.000 0.003 0.000 0.972 320 Q CA 1.631 57.438 55.803 0.007 0.000 0.847 320 Q CB -0.136 28.612 28.738 0.016 0.000 0.903 320 Q HN 0.540 nan 8.270 nan 0.000 0.433 321 K N 1.003 121.403 120.400 0.001 0.000 2.063 321 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 321 K C 1.923 178.519 176.600 -0.006 0.000 1.048 321 K CA 1.148 57.432 56.287 -0.005 0.000 0.928 321 K CB -0.064 32.429 32.500 -0.012 0.000 0.713 321 K HN 0.139 nan 8.250 nan 0.000 0.442 322 I N 0.732 121.297 120.570 -0.007 0.000 2.179 322 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 322 I C 2.152 178.265 176.117 -0.006 0.000 1.088 322 I CA 0.684 61.980 61.300 -0.007 0.000 1.357 322 I CB -0.244 37.751 38.000 -0.009 0.000 1.051 322 I HN 0.182 nan 8.210 nan 0.000 0.409 323 L N 1.049 122.269 121.223 -0.005 0.000 2.042 323 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 323 L C 2.563 179.432 176.870 -0.002 0.000 1.076 323 L CA 2.159 56.997 54.840 -0.004 0.000 0.749 323 L CB -0.899 41.159 42.059 -0.002 0.000 0.893 323 L HN 0.441 nan 8.230 nan 0.000 0.432 324 E N -1.616 118.583 120.200 -0.002 0.000 2.299 324 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 324 E C 1.513 178.112 176.600 -0.003 0.000 0.998 324 E CA 0.917 57.316 56.400 -0.001 0.000 0.851 324 E CB -0.234 29.466 29.700 -0.000 0.000 0.795 324 E HN 0.534 nan 8.360 nan 0.000 0.492 325 E N 0.295 120.492 120.200 -0.004 0.000 2.474 325 E HA 0.074 4.424 4.350 -0.001 0.000 0.195 325 E C -0.422 176.175 176.600 -0.005 0.000 1.039 325 E CA -0.012 56.385 56.400 -0.005 0.000 0.881 325 E CB 0.530 30.226 29.700 -0.007 0.000 0.970 325 E HN 0.131 nan 8.360 nan 0.000 0.486 326 D N 0.337 120.734 120.400 -0.005 0.000 2.763 326 D HA 0.059 4.698 4.640 -0.001 0.000 0.235 326 D C 0.012 176.309 176.300 -0.004 0.000 1.334 326 D CA -0.083 53.914 54.000 -0.005 0.000 0.950 326 D CB 1.309 42.105 40.800 -0.006 0.000 1.433 326 D HN -0.072 nan 8.370 nan 0.000 0.580 327 E N 1.597 121.795 120.200 -0.004 0.000 2.427 327 E HA 0.014 4.363 4.350 -0.001 0.000 0.196 327 E C 0.470 177.068 176.600 -0.003 0.000 1.028 327 E CA 0.240 56.638 56.400 -0.003 0.000 0.864 327 E CB 0.704 30.403 29.700 -0.002 0.000 0.813 327 E HN 0.228 nan 8.360 nan 0.000 0.514 328 R N 1.506 122.003 120.500 -0.004 0.000 2.863 328 R HA 0.112 4.451 4.340 -0.001 0.000 0.273 328 R C 0.332 176.629 176.300 -0.006 0.000 1.057 328 R CA 0.349 56.446 56.100 -0.005 0.000 1.191 328 R CB 0.460 30.757 30.300 -0.006 0.000 1.104 328 R HN -0.089 nan 8.270 nan 0.000 0.519 329 K N 1.169 121.566 120.400 -0.006 0.000 2.144 329 K HA 0.296 4.616 4.320 -0.001 0.000 0.270 329 K C -0.114 176.477 176.600 -0.014 0.000 1.005 329 K CA -0.332 55.950 56.287 -0.007 0.000 0.932 329 K CB 0.907 33.405 32.500 -0.004 0.000 1.021 329 K HN 0.346 nan 8.250 nan 0.000 0.462 330 I N 2.475 123.033 120.570 -0.020 0.000 2.353 330 I HA 0.177 4.347 4.170 -0.001 0.000 0.293 330 I C 1.489 177.577 176.117 -0.049 0.000 0.992 330 I CA -0.194 61.086 61.300 -0.033 0.000 1.268 330 I CB 1.394 39.373 38.000 -0.036 0.000 1.387 330 I HN 0.690 nan 8.210 nan 0.000 0.478 331 R N 5.366 125.834 120.500 -0.054 0.000 2.103 331 R HA 0.267 4.607 4.340 -0.001 0.000 0.212 331 R C 0.272 176.505 176.300 -0.111 0.000 1.107 331 R CA 0.338 56.397 56.100 -0.069 0.000 1.025 331 R CB 0.548 30.823 30.300 -0.042 0.000 0.929 331 R HN 0.559 nan 8.270 nan 0.000 0.456 332 R N 0.144 120.589 120.500 -0.093 0.000 2.740 332 R HA 0.427 4.767 4.340 -0.001 0.000 0.282 332 R C -1.442 174.806 176.300 -0.087 0.000 0.969 332 R CA -0.847 55.189 56.100 -0.107 0.000 0.918 332 R CB 2.241 32.500 30.300 -0.068 0.000 1.175 332 R HN 0.037 nan 8.270 nan 0.000 0.464 333 I N 0.336 120.851 120.570 -0.092 0.000 2.686 333 I HA 0.743 4.913 4.170 -0.001 0.000 0.295 333 I C -0.707 175.401 176.117 -0.016 0.000 1.114 333 I CA -0.159 61.111 61.300 -0.049 0.000 1.038 333 I CB 2.344 40.316 38.000 -0.045 0.000 1.238 333 I HN 0.749 nan 8.210 nan 0.000 0.420 334 G N 4.569 113.365 108.800 -0.007 0.000 2.600 334 G HA2 0.614 4.574 3.960 -0.001 0.000 0.293 334 G HA3 0.614 4.574 3.960 -0.001 0.000 0.293 334 G C -2.240 172.652 174.900 -0.013 0.000 1.408 334 G CA -0.378 44.728 45.100 0.009 0.000 0.782 334 G HN 0.769 nan 8.290 nan 0.000 0.482 335 V N -0.703 119.198 119.914 -0.022 0.000 3.040 335 V HA 0.953 5.072 4.120 -0.001 0.000 0.312 335 V C -0.980 175.015 176.094 -0.165 0.000 1.115 335 V CA -1.076 61.147 62.300 -0.128 0.000 0.998 335 V CB 2.204 33.922 31.823 -0.174 0.000 1.042 335 V HN 0.954 nan 8.190 nan 0.000 0.433 336 R N 3.456 123.778 120.500 -0.297 0.000 2.515 336 R HA 0.581 4.920 4.340 -0.001 0.000 0.291 336 R C -2.075 174.051 176.300 -0.291 0.000 1.046 336 R CA -0.376 55.612 56.100 -0.188 0.000 0.914 336 R CB 1.524 31.770 30.300 -0.090 0.000 1.191 336 R HN 0.621 nan 8.270 nan 0.000 0.435 337 F N 2.050 122.060 119.950 0.100 0.000 2.450 337 F HA 0.582 5.108 4.527 -0.001 0.000 0.332 337 F C 0.635 176.407 175.800 -0.046 0.000 1.093 337 F CA -0.096 57.960 58.000 0.093 0.000 1.003 337 F CB 2.138 41.211 39.000 0.122 0.000 1.151 337 F HN 0.600 nan 8.300 nan 0.000 0.474 338 S N 0.104 115.779 115.700 -0.042 0.000 2.790 338 S HA 0.571 5.041 4.470 -0.001 0.000 0.292 338 S C -1.070 173.190 174.600 -0.566 0.000 1.197 338 S CA -1.385 56.477 58.200 -0.564 0.000 0.851 338 S CB 1.413 64.435 63.200 -0.297 0.000 1.217 338 S HN 0.591 nan 8.310 nan 0.000 0.526 339 K N 0.487 120.545 120.400 -0.571 0.000 3.653 339 K HA -0.137 4.182 4.320 -0.001 0.000 0.275 339 K C -1.235 175.261 176.600 -0.173 0.000 0.962 339 K CA 0.299 56.426 56.287 -0.266 0.000 0.773 339 K CB -1.896 30.558 32.500 -0.077 0.000 1.463 339 K HN 0.409 nan 8.250 nan 0.000 0.450 340 F N 0.973 120.952 119.950 0.049 0.000 2.459 340 F HA 0.275 4.801 4.527 -0.001 0.000 0.346 340 F C 1.720 177.537 175.800 0.029 0.000 1.128 340 F CA -0.761 57.256 58.000 0.028 0.000 1.268 340 F CB 0.302 39.307 39.000 0.007 0.000 1.161 340 F HN 0.047 nan 8.300 nan 0.000 0.583 341 I N 0.000 120.707 120.570 0.229 0.000 2.984 341 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 341 I CA 0.000 61.382 61.300 0.136 0.000 1.566 341 I CB 0.000 38.063 38.000 0.105 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494