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 1s0m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.094 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.636 32.600 0.061 0.000 1.302 2 I N 4.711 125.340 120.570 0.098 0.000 2.378 2 I HA 0.607 4.777 4.170 -0.000 0.000 0.291 2 I C -0.898 175.333 176.117 0.190 0.000 0.992 2 I CA -0.941 60.459 61.300 0.167 0.000 1.154 2 I CB 2.048 40.113 38.000 0.109 0.000 1.315 2 I HN 0.448 nan 8.210 nan 0.000 0.448 3 V N 7.348 127.407 119.914 0.242 0.000 2.495 3 V HA 0.416 4.536 4.120 -0.000 0.000 0.298 3 V C -0.348 175.900 176.094 0.258 0.000 1.031 3 V CA -0.686 61.762 62.300 0.246 0.000 0.871 3 V CB 2.126 34.113 31.823 0.272 0.000 0.988 3 V HN 0.494 nan 8.190 nan 0.000 0.432 4 L N 5.309 126.671 121.223 0.231 0.000 2.305 4 L HA 0.654 4.994 4.340 -0.000 0.000 0.284 4 L C -1.269 175.725 176.870 0.207 0.000 1.013 4 L CA -0.436 54.513 54.840 0.182 0.000 0.819 4 L CB 1.164 43.285 42.059 0.103 0.000 1.227 4 L HN 0.650 nan 8.230 nan 0.000 0.417 5 F N 5.796 125.747 119.950 0.002 0.000 2.443 5 F HA 0.678 5.205 4.527 -0.000 0.000 0.335 5 F C -1.063 174.637 175.800 -0.168 0.000 1.104 5 F CA -0.600 57.306 58.000 -0.157 0.000 1.013 5 F CB 1.649 40.534 39.000 -0.191 0.000 1.136 5 F HN 0.106 nan 8.300 nan 0.000 0.470 6 V N 4.819 124.151 119.914 -0.969 0.000 2.487 6 V HA 0.358 4.478 4.120 -0.000 0.000 0.298 6 V C -1.375 174.067 176.094 -1.087 0.000 1.028 6 V CA -0.690 61.166 62.300 -0.741 0.000 0.860 6 V CB 1.706 33.342 31.823 -0.313 0.000 0.991 6 V HN 0.728 nan 8.190 nan 0.000 0.427 7 D N 3.264 123.231 120.400 -0.721 0.000 2.696 7 D HA 0.551 5.191 4.640 -0.000 0.000 0.251 7 D C -0.830 175.362 176.300 -0.181 0.000 1.188 7 D CA -0.370 53.270 54.000 -0.599 0.000 0.876 7 D CB 1.085 41.661 40.800 -0.373 0.000 1.334 7 D HN 0.172 nan 8.370 nan 0.000 0.540 8 F N 1.802 121.574 119.950 -0.297 0.000 2.484 8 F HA 0.235 4.762 4.527 -0.000 0.000 0.360 8 F C 1.048 176.807 175.800 -0.068 0.000 1.101 8 F CA -0.805 57.072 58.000 -0.204 0.000 1.251 8 F CB 0.170 38.966 39.000 -0.340 0.000 1.132 8 F HN 0.221 nan 8.300 nan 0.000 0.570 9 D N 2.311 122.807 120.400 0.160 0.000 2.389 9 D HA 0.008 4.648 4.640 -0.000 0.000 0.247 9 D C 0.401 176.741 176.300 0.068 0.000 1.128 9 D CA -0.038 54.082 54.000 0.200 0.000 0.884 9 D CB 0.179 41.126 40.800 0.245 0.000 1.194 9 D HN 0.655 nan 8.370 nan 0.000 0.441 10 Y N -0.075 120.359 120.300 0.223 0.000 2.955 10 Y HA -0.354 4.196 4.550 -0.000 0.000 0.222 10 Y C 0.856 176.829 175.900 0.122 0.000 1.048 10 Y CA -0.479 57.686 58.100 0.107 0.000 0.865 10 Y CB -2.091 36.424 38.460 0.092 0.000 1.080 10 Y HN 0.266 nan 8.280 nan 0.000 0.484 11 F N 1.624 121.511 119.950 -0.106 0.000 2.041 11 F HA -0.381 4.146 4.527 -0.000 0.000 0.296 11 F C 2.246 177.997 175.800 -0.082 0.000 1.147 11 F CA 2.238 60.189 58.000 -0.081 0.000 1.214 11 F CB -0.964 38.084 39.000 0.080 0.000 0.947 11 F HN 0.379 nan 8.300 nan 0.000 0.511 12 Y N 0.229 120.221 120.300 -0.513 0.000 2.114 12 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 12 Y C 2.671 178.202 175.900 -0.615 0.000 1.165 12 Y CA 0.948 58.438 58.100 -1.017 0.000 1.148 12 Y CB -1.943 36.039 38.460 -0.796 0.000 0.972 12 Y HN 0.203 nan 8.280 nan 0.000 0.504 13 A N -0.265 122.515 122.820 -0.066 0.000 1.902 13 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 13 A C 2.329 179.954 177.584 0.068 0.000 1.181 13 A CA 1.756 53.835 52.037 0.070 0.000 0.623 13 A CB -0.901 18.234 19.000 0.226 0.000 0.818 13 A HN 0.532 nan 8.150 nan 0.000 0.443 14 Q N -0.246 119.504 119.800 -0.085 0.000 2.084 14 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 14 Q C 1.969 177.844 176.000 -0.208 0.000 0.978 14 Q CA 1.956 57.589 55.803 -0.284 0.000 0.844 14 Q CB -0.228 27.978 28.738 -0.887 0.000 0.898 14 Q HN 0.416 nan 8.270 nan 0.000 0.426 15 V N 1.482 121.186 119.914 -0.351 0.000 2.392 15 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 15 V C 2.206 178.246 176.094 -0.090 0.000 1.059 15 V CA 1.891 64.025 62.300 -0.277 0.000 1.051 15 V CB -0.524 31.037 31.823 -0.436 0.000 0.658 15 V HN 0.374 nan 8.190 nan 0.000 0.455 16 E N -0.002 120.167 120.200 -0.051 0.000 2.106 16 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 16 E C 2.216 178.833 176.600 0.029 0.000 0.984 16 E CA 1.037 57.457 56.400 0.034 0.000 0.806 16 E CB -0.172 29.566 29.700 0.062 0.000 0.750 16 E HN 0.713 nan 8.360 nan 0.000 0.458 17 E N 0.389 120.607 120.200 0.030 0.000 2.106 17 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 17 E C 2.227 178.841 176.600 0.023 0.000 0.984 17 E CA 0.904 57.334 56.400 0.049 0.000 0.806 17 E CB 0.052 29.812 29.700 0.101 0.000 0.750 17 E HN 0.044 nan 8.360 nan 0.000 0.458 18 V N 1.157 121.068 119.914 -0.004 0.000 2.358 18 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 18 V C 2.019 178.113 176.094 -0.000 0.000 1.047 18 V CA 1.280 63.573 62.300 -0.010 0.000 1.035 18 V CB -0.246 31.555 31.823 -0.035 0.000 0.658 18 V HN 0.193 nan 8.190 nan 0.000 0.452 19 L N 0.305 121.530 121.223 0.004 0.000 2.552 19 L HA 0.162 4.502 4.340 -0.000 0.000 0.227 19 L C 0.905 177.784 176.870 0.015 0.000 1.146 19 L CA 1.097 55.943 54.840 0.010 0.000 0.858 19 L CB -0.611 41.458 42.059 0.015 0.000 0.969 19 L HN 0.407 nan 8.230 nan 0.000 0.451 20 N N -1.129 117.583 118.700 0.019 0.000 2.824 20 N HA 0.174 4.914 4.740 -0.000 0.000 0.224 20 N C -2.356 173.168 175.510 0.025 0.000 1.418 20 N CA -1.072 51.991 53.050 0.022 0.000 0.743 20 N CB 1.126 39.629 38.487 0.027 0.000 1.395 20 N HN -0.198 nan 8.380 nan 0.000 0.548 21 P HA -0.074 nan 4.420 nan 0.000 0.231 21 P C 1.268 178.583 177.300 0.025 0.000 1.158 21 P CA 0.901 64.016 63.100 0.024 0.000 0.763 21 P CB 0.248 31.959 31.700 0.018 0.000 0.805 22 S N -1.078 114.636 115.700 0.023 0.000 2.453 22 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 22 S C 1.771 176.386 174.600 0.025 0.000 1.005 22 S CA 0.716 58.929 58.200 0.022 0.000 0.949 22 S CB -1.359 61.853 63.200 0.020 0.000 0.774 22 S HN 0.114 nan 8.310 nan 0.000 0.510 23 L N 0.297 121.537 121.223 0.029 0.000 2.141 23 L HA 0.088 4.428 4.340 -0.000 0.000 0.209 23 L C 1.320 178.211 176.870 0.035 0.000 1.094 23 L CA 0.451 55.310 54.840 0.031 0.000 0.763 23 L CB -0.572 41.509 42.059 0.037 0.000 0.908 23 L HN 0.150 nan 8.230 nan 0.000 0.437 24 K N 1.082 121.507 120.400 0.042 0.000 2.513 24 K HA -0.077 4.243 4.320 -0.000 0.000 0.275 24 K C 1.092 177.712 176.600 0.033 0.000 1.025 24 K CA 1.131 57.446 56.287 0.047 0.000 1.125 24 K CB 0.012 32.537 32.500 0.042 0.000 0.843 24 K HN 0.406 nan 8.250 nan 0.000 0.486 25 G N 3.529 112.347 108.800 0.030 0.000 2.358 25 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.224 25 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.224 25 G C -0.103 174.809 174.900 0.020 0.000 1.073 25 G CA 0.410 45.523 45.100 0.021 0.000 0.635 25 G HN 0.558 nan 8.290 nan 0.000 0.509 26 K N 2.335 122.746 120.400 0.018 0.000 2.098 26 K HA 0.536 4.856 4.320 -0.000 0.000 0.244 26 K C -2.592 174.009 176.600 0.001 0.000 1.014 26 K CA -1.563 54.732 56.287 0.013 0.000 0.917 26 K CB 1.166 33.671 32.500 0.007 0.000 1.072 26 K HN 0.164 nan 8.250 nan 0.000 0.477 27 P HA 0.067 nan 4.420 nan 0.000 0.282 27 P C -0.779 176.465 177.300 -0.092 0.000 1.274 27 P CA -0.200 62.882 63.100 -0.030 0.000 0.770 27 P CB 0.758 32.458 31.700 -0.001 0.000 0.867 28 V N 5.187 125.048 119.914 -0.088 0.000 2.459 28 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 28 V C 0.298 176.311 176.094 -0.135 0.000 1.029 28 V CA -0.657 61.584 62.300 -0.099 0.000 0.874 28 V CB 2.155 33.970 31.823 -0.014 0.000 0.985 28 V HN 0.281 nan 8.190 nan 0.000 0.438 29 V N 5.264 125.051 119.914 -0.213 0.000 2.443 29 V HA 0.425 4.544 4.120 -0.000 0.000 0.293 29 V C -0.281 175.796 176.094 -0.028 0.000 1.021 29 V CA -0.655 61.539 62.300 -0.177 0.000 0.848 29 V CB 1.870 33.460 31.823 -0.389 0.000 0.998 29 V HN 0.590 nan 8.190 nan 0.000 0.424 30 V N 4.067 124.001 119.914 0.034 0.000 2.407 30 V HA 0.444 4.564 4.120 -0.000 0.000 0.278 30 V C 0.147 176.280 176.094 0.066 0.000 1.037 30 V CA -0.200 62.163 62.300 0.105 0.000 0.900 30 V CB 1.154 33.073 31.823 0.161 0.000 0.983 30 V HN 1.039 nan 8.190 nan 0.000 0.459 31 C N 4.006 123.312 119.300 0.010 0.000 2.719 31 C HA 0.759 5.219 4.460 -0.000 0.000 0.327 31 C C 0.093 174.941 174.990 -0.237 0.000 1.238 31 C CA -0.875 58.009 59.018 -0.223 0.000 1.727 31 C CB 1.705 29.065 27.740 -0.633 0.000 2.256 31 C HN 0.558 nan 8.230 nan 0.000 0.489 32 V N 1.827 121.569 119.914 -0.286 0.000 2.266 32 V HA 0.276 4.396 4.120 -0.000 0.000 0.271 32 V C -0.817 175.152 176.094 -0.207 0.000 1.032 32 V CA -0.049 62.175 62.300 -0.127 0.000 0.806 32 V CB -0.329 31.476 31.823 -0.030 0.000 1.052 32 V HN 0.688 nan 8.190 nan 0.000 0.449 33 F N 2.904 122.859 119.950 0.009 0.000 2.494 33 F HA 0.151 4.678 4.527 -0.000 0.000 0.369 33 F C 1.765 177.532 175.800 -0.055 0.000 1.098 33 F CA 0.116 58.095 58.000 -0.035 0.000 1.154 33 F CB 1.136 40.121 39.000 -0.024 0.000 1.103 33 F HN 0.569 nan 8.300 nan 0.000 0.549 34 S N 1.636 117.348 115.700 0.020 0.000 2.603 34 S HA 0.139 4.609 4.470 -0.000 0.000 0.220 34 S C 1.721 176.295 174.600 -0.044 0.000 0.967 34 S CA 0.106 58.286 58.200 -0.033 0.000 0.920 34 S CB -0.527 62.613 63.200 -0.101 0.000 0.773 34 S HN 1.098 nan 8.310 nan 0.000 0.529 35 G N 2.577 111.363 108.800 -0.024 0.000 2.337 35 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.290 35 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.290 35 G C 0.808 175.676 174.900 -0.053 0.000 1.003 35 G CA 0.746 45.828 45.100 -0.029 0.000 0.825 35 G HN 0.685 nan 8.290 nan 0.000 0.509 36 R N -0.963 119.437 120.500 -0.167 0.000 2.297 36 R HA 0.424 4.764 4.340 -0.000 0.000 0.197 36 R C 0.617 176.996 176.300 0.131 0.000 0.943 36 R CA 1.094 57.165 56.100 -0.047 0.000 1.038 36 R CB 0.055 30.320 30.300 -0.058 0.000 0.957 36 R HN 0.999 nan 8.270 nan 0.000 0.484 37 F N -2.792 117.183 119.950 0.042 0.000 2.866 37 F HA 0.155 4.682 4.527 -0.000 0.000 0.327 37 F C -1.177 174.650 175.800 0.043 0.000 1.139 37 F CA -1.726 56.294 58.000 0.033 0.000 0.920 37 F CB 0.738 39.751 39.000 0.023 0.000 1.288 37 F HN -0.235 nan 8.300 nan 0.000 0.449 38 E N 2.067 122.453 120.200 0.311 0.000 2.729 38 E HA 0.033 4.383 4.350 -0.000 0.000 0.246 38 E C -0.427 176.313 176.600 0.233 0.000 0.984 38 E CA 1.552 58.066 56.400 0.189 0.000 0.951 38 E CB -0.075 29.705 29.700 0.135 0.000 0.914 38 E HN 0.669 nan 8.360 nan 0.000 0.509 39 D N 2.007 122.500 120.400 0.156 0.000 3.068 39 D HA -0.166 4.474 4.640 -0.000 0.000 0.218 39 D C -0.412 175.916 176.300 0.048 0.000 1.145 39 D CA 1.278 55.405 54.000 0.210 0.000 0.896 39 D CB -1.629 39.264 40.800 0.156 0.000 1.105 39 D HN 0.465 nan 8.370 nan 0.000 0.423 40 S N -0.693 114.851 115.700 -0.259 0.000 2.565 40 S HA 0.703 5.173 4.470 -0.000 0.000 0.274 40 S C 0.808 175.243 174.600 -0.275 0.000 1.309 40 S CA 0.666 58.485 58.200 -0.634 0.000 1.043 40 S CB 2.662 64.946 63.200 -1.526 0.000 0.939 40 S HN 0.941 nan 8.310 nan 0.000 0.504 41 G N 0.873 109.543 108.800 -0.217 0.000 2.278 41 G HA2 0.538 4.498 3.960 -0.000 0.000 0.265 41 G HA3 0.538 4.498 3.960 -0.000 0.000 0.265 41 G C -0.878 173.939 174.900 -0.137 0.000 1.329 41 G CA -0.194 44.805 45.100 -0.167 0.000 1.017 41 G HN 1.784 nan 8.290 nan 0.000 0.472 42 A N -1.649 121.084 122.820 -0.145 0.000 2.569 42 A HA 0.841 5.161 4.320 -0.000 0.000 0.290 42 A C -0.815 176.705 177.584 -0.107 0.000 1.136 42 A CA -0.152 51.826 52.037 -0.097 0.000 0.710 42 A CB 1.708 20.677 19.000 -0.053 0.000 1.303 42 A HN 1.806 nan 8.150 nan 0.000 0.413 43 V N 2.094 121.974 119.914 -0.057 0.000 2.353 43 V HA 0.395 4.515 4.120 -0.000 0.000 0.264 43 V C 1.427 177.508 176.094 -0.021 0.000 1.049 43 V CA 0.533 62.812 62.300 -0.035 0.000 0.896 43 V CB 0.250 32.070 31.823 -0.005 0.000 1.025 43 V HN 1.208 nan 8.190 nan 0.000 0.475 44 A N 4.386 127.210 122.820 0.006 0.000 1.877 44 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 44 A C 1.169 178.728 177.584 -0.042 0.000 1.186 44 A CA 1.977 54.033 52.037 0.031 0.000 0.620 44 A CB 0.034 19.139 19.000 0.174 0.000 0.822 44 A HN 0.745 nan 8.150 nan 0.000 0.443 45 T N -3.966 110.570 114.554 -0.030 0.000 2.722 45 T HA 0.536 4.886 4.350 -0.000 0.000 0.314 45 T C -1.814 172.859 174.700 -0.046 0.000 1.675 45 T CA 0.129 62.184 62.100 -0.075 0.000 1.003 45 T CB 1.060 69.841 68.868 -0.146 0.000 1.602 45 T HN 1.358 nan 8.240 nan 0.000 0.496 46 A N 2.229 125.004 122.820 -0.076 0.000 2.572 46 A HA 0.785 5.105 4.320 -0.000 0.000 0.295 46 A C -0.620 176.886 177.584 -0.130 0.000 1.072 46 A CA -0.842 51.146 52.037 -0.082 0.000 0.691 46 A CB 1.305 20.246 19.000 -0.099 0.000 1.291 46 A HN 1.011 nan 8.150 nan 0.000 0.404 47 N N -0.180 118.443 118.700 -0.129 0.000 2.317 47 N HA 0.188 4.927 4.740 -0.000 0.000 0.245 47 N C 0.318 175.623 175.510 -0.342 0.000 1.294 47 N CA -0.003 52.853 53.050 -0.322 0.000 0.924 47 N CB -0.177 38.104 38.487 -0.344 0.000 1.186 47 N HN 0.565 nan 8.380 nan 0.000 0.495 48 Y N -0.938 119.101 120.300 -0.435 0.000 2.315 48 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 48 Y C 1.956 177.744 175.900 -0.188 0.000 1.154 48 Y CA 1.361 59.301 58.100 -0.266 0.000 1.229 48 Y CB -0.306 37.993 38.460 -0.267 0.000 0.980 48 Y HN 0.538 nan 8.280 nan 0.000 0.540 49 E N 0.212 120.389 120.200 -0.038 0.000 2.021 49 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 49 E C 2.476 179.105 176.600 0.047 0.000 1.015 49 E CA 1.616 58.020 56.400 0.007 0.000 0.824 49 E CB -0.894 28.815 29.700 0.016 0.000 0.762 49 E HN 0.368 nan 8.360 nan 0.000 0.454 50 A N 0.462 123.295 122.820 0.023 0.000 1.933 50 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 50 A C 2.184 179.785 177.584 0.028 0.000 1.175 50 A CA 1.791 53.871 52.037 0.072 0.000 0.628 50 A CB -0.503 18.478 19.000 -0.031 0.000 0.814 50 A HN 0.148 nan 8.150 nan 0.000 0.444 51 R N -0.199 120.243 120.500 -0.096 0.000 2.105 51 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 51 R C 2.186 178.400 176.300 -0.144 0.000 1.135 51 R CA 1.790 57.798 56.100 -0.153 0.000 0.967 51 R CB -0.240 29.872 30.300 -0.314 0.000 0.861 51 R HN 0.543 nan 8.270 nan 0.000 0.442 52 K N -0.628 119.648 120.400 -0.207 0.000 2.160 52 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 52 K C 0.523 176.785 176.600 -0.563 0.000 1.047 52 K CA 1.358 57.394 56.287 -0.418 0.000 0.930 52 K CB 0.021 32.150 32.500 -0.618 0.000 0.720 52 K HN 0.156 nan 8.250 nan 0.000 0.450 53 F N -0.648 119.289 119.950 -0.022 0.000 2.639 53 F HA 0.260 4.787 4.527 -0.000 0.000 0.300 53 F C 1.274 177.068 175.800 -0.011 0.000 1.109 53 F CA 0.296 58.289 58.000 -0.011 0.000 1.335 53 F CB 1.003 40.000 39.000 -0.005 0.000 1.014 53 F HN 0.183 nan 8.300 nan 0.000 0.537 54 G N -0.230 108.605 108.800 0.058 0.000 2.195 54 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 54 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 54 G C 0.074 174.995 174.900 0.035 0.000 0.984 54 G CA -0.023 45.100 45.100 0.039 0.000 0.633 54 G HN 0.106 nan 8.290 nan 0.000 0.525 55 V N 2.859 122.806 119.914 0.055 0.000 2.415 55 V HA 0.541 4.661 4.120 -0.000 0.000 0.267 55 V C 0.606 176.688 176.094 -0.021 0.000 1.042 55 V CA 1.055 63.377 62.300 0.037 0.000 1.000 55 V CB 0.617 32.474 31.823 0.057 0.000 1.015 55 V HN 0.780 nan 8.190 nan 0.000 0.478 56 K N 3.730 124.113 120.400 -0.028 0.000 2.548 56 K HA 0.836 5.156 4.320 -0.000 0.000 0.282 56 K C -0.592 175.978 176.600 -0.050 0.000 1.006 56 K CA -0.927 55.321 56.287 -0.065 0.000 0.892 56 K CB 1.806 34.257 32.500 -0.081 0.000 1.499 56 K HN 0.513 nan 8.250 nan 0.000 0.433 57 A N 0.231 123.010 122.820 -0.068 0.000 2.566 57 A HA 0.391 4.711 4.320 -0.000 0.000 0.245 57 A C 1.207 178.767 177.584 -0.040 0.000 1.056 57 A CA 1.467 53.469 52.037 -0.057 0.000 0.757 57 A CB -1.362 17.592 19.000 -0.077 0.000 0.979 57 A HN 1.428 nan 8.150 nan 0.000 0.508 58 G N 1.689 110.471 108.800 -0.029 0.000 2.424 58 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.207 58 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.207 58 G C 0.503 175.394 174.900 -0.015 0.000 1.061 58 G CA 0.025 45.111 45.100 -0.022 0.000 0.657 58 G HN 1.932 nan 8.290 nan 0.000 0.508 59 I N 1.048 121.612 120.570 -0.009 0.000 2.779 59 I HA 0.612 4.782 4.170 -0.000 0.000 0.285 59 I C -2.278 173.840 176.117 0.001 0.000 1.134 59 I CA -1.918 59.384 61.300 0.002 0.000 1.398 59 I CB 0.805 38.814 38.000 0.014 0.000 1.404 59 I HN -0.017 nan 8.210 nan 0.000 0.587 60 P HA 0.176 nan 4.420 nan 0.000 0.268 60 P C 0.679 177.982 177.300 0.005 0.000 1.205 60 P CA 0.026 63.129 63.100 0.004 0.000 0.771 60 P CB 0.642 32.361 31.700 0.031 0.000 0.858 61 I N 1.993 122.544 120.570 -0.031 0.000 2.315 61 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 61 I C 1.994 178.097 176.117 -0.024 0.000 1.125 61 I CA 1.282 62.556 61.300 -0.042 0.000 1.392 61 I CB -0.382 37.536 38.000 -0.137 0.000 1.065 61 I HN 0.202 nan 8.210 nan 0.000 0.424 62 V N 0.605 120.529 119.914 0.017 0.000 2.307 62 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 62 V C 2.520 178.630 176.094 0.027 0.000 1.045 62 V CA 1.714 64.034 62.300 0.034 0.000 1.024 62 V CB -0.558 31.321 31.823 0.092 0.000 0.651 62 V HN 0.397 nan 8.190 nan 0.000 0.449 63 E N 0.548 120.771 120.200 0.038 0.000 2.058 63 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 63 E C 2.370 179.004 176.600 0.056 0.000 0.997 63 E CA 1.567 57.992 56.400 0.041 0.000 0.801 63 E CB -0.626 29.097 29.700 0.039 0.000 0.746 63 E HN 0.563 nan 8.360 nan 0.000 0.450 64 A N 2.231 125.097 122.820 0.077 0.000 1.859 64 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 64 A C 2.084 179.774 177.584 0.177 0.000 1.198 64 A CA 1.978 54.106 52.037 0.152 0.000 0.629 64 A CB -0.574 18.573 19.000 0.244 0.000 0.830 64 A HN 0.146 nan 8.150 nan 0.000 0.446 65 K N -0.327 120.104 120.400 0.050 0.000 2.360 65 K HA -0.145 4.175 4.320 -0.000 0.000 0.201 65 K C 1.931 178.547 176.600 0.026 0.000 1.046 65 K CA 1.404 57.669 56.287 -0.037 0.000 0.940 65 K CB -0.128 32.217 32.500 -0.259 0.000 0.748 65 K HN 0.488 nan 8.250 nan 0.000 0.465 66 K N 0.520 120.939 120.400 0.033 0.000 2.044 66 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 66 K C 2.086 178.704 176.600 0.030 0.000 1.049 66 K CA 0.949 57.252 56.287 0.025 0.000 0.945 66 K CB 0.013 32.527 32.500 0.023 0.000 0.724 66 K HN 0.075 nan 8.250 nan 0.000 0.440 67 I N 0.840 121.439 120.570 0.049 0.000 2.233 67 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 67 I C 0.996 177.116 176.117 0.005 0.000 1.093 67 I CA 1.056 62.379 61.300 0.038 0.000 1.380 67 I CB 0.065 38.109 38.000 0.074 0.000 1.067 67 I HN 0.021 nan 8.210 nan 0.000 0.413 68 L N 2.420 123.682 121.223 0.065 0.000 2.581 68 L HA 0.252 4.592 4.340 -0.000 0.000 0.241 68 L C -1.554 175.418 176.870 0.170 0.000 1.265 68 L CA -1.139 53.731 54.840 0.050 0.000 0.954 68 L CB 0.800 42.883 42.059 0.041 0.000 1.269 68 L HN -0.061 nan 8.230 nan 0.000 0.475 69 P HA -0.146 nan 4.420 nan 0.000 0.219 69 P C 0.378 177.776 177.300 0.164 0.000 1.146 69 P CA 1.237 64.404 63.100 0.112 0.000 0.808 69 P CB 0.313 32.036 31.700 0.038 0.000 0.779 70 N N -0.277 118.491 118.700 0.113 0.000 2.279 70 N HA 0.225 4.965 4.740 -0.000 0.000 0.226 70 N C 0.499 176.060 175.510 0.085 0.000 1.126 70 N CA -0.065 53.042 53.050 0.095 0.000 0.846 70 N CB 0.443 38.949 38.487 0.032 0.000 1.050 70 N HN 0.144 nan 8.380 nan 0.000 0.502 71 A N 0.280 123.168 122.820 0.114 0.000 2.286 71 A HA 0.457 4.777 4.320 -0.000 0.000 0.286 71 A C 0.406 177.902 177.584 -0.145 0.000 1.097 71 A CA -0.425 51.558 52.037 -0.091 0.000 0.821 71 A CB 0.798 19.636 19.000 -0.270 0.000 1.076 71 A HN 0.016 nan 8.150 nan 0.000 0.490 72 V N 1.892 121.701 119.914 -0.176 0.000 2.439 72 V HA 0.113 4.233 4.120 -0.000 0.000 0.271 72 V C -0.910 175.056 176.094 -0.214 0.000 1.040 72 V CA 0.445 62.697 62.300 -0.080 0.000 1.002 72 V CB -0.830 30.975 31.823 -0.029 0.000 1.000 72 V HN 0.632 nan 8.190 nan 0.000 0.477 73 Y N 5.730 126.088 120.300 0.096 0.000 2.342 73 Y HA 0.644 5.194 4.550 -0.000 0.000 0.338 73 Y C 0.085 176.094 175.900 0.181 0.000 0.965 73 Y CA -0.475 57.708 58.100 0.139 0.000 1.159 73 Y CB 1.282 39.851 38.460 0.181 0.000 1.157 73 Y HN 0.451 nan 8.280 nan 0.000 0.486 74 L N 6.469 127.856 121.223 0.272 0.000 2.362 74 L HA 0.585 4.925 4.340 -0.000 0.000 0.271 74 L C -2.460 174.610 176.870 0.333 0.000 1.002 74 L CA -2.369 52.628 54.840 0.262 0.000 0.818 74 L CB 2.457 44.618 42.059 0.169 0.000 1.298 74 L HN 0.373 nan 8.230 nan 0.000 0.420 75 P HA 0.066 nan 4.420 nan 0.000 0.279 75 P C -0.722 176.720 177.300 0.238 0.000 1.239 75 P CA -0.514 62.832 63.100 0.409 0.000 0.789 75 P CB 1.188 33.091 31.700 0.338 0.000 0.933 76 M N 4.309 124.034 119.600 0.207 0.000 2.246 76 M HA 0.034 4.514 4.480 -0.000 0.000 0.350 76 M C 0.314 176.615 176.300 0.003 0.000 1.406 76 M CA 0.551 55.962 55.300 0.185 0.000 1.089 76 M CB -0.022 32.697 32.600 0.198 0.000 1.782 76 M HN 0.286 nan 8.290 nan 0.000 0.457 77 R N 3.867 124.209 120.500 -0.262 0.000 3.057 77 R HA 0.093 4.433 4.340 -0.000 0.000 0.291 77 R C 0.691 176.378 176.300 -1.021 0.000 1.394 77 R CA -0.388 55.385 56.100 -0.546 0.000 1.630 77 R CB 0.469 30.478 30.300 -0.485 0.000 1.268 77 R HN 0.670 nan 8.270 nan 0.000 0.621 78 K N 1.877 121.938 120.400 -0.565 0.000 2.049 78 K HA -0.276 4.044 4.320 -0.000 0.000 0.219 78 K C 1.061 177.464 176.600 -0.329 0.000 1.056 78 K CA 2.347 58.401 56.287 -0.387 0.000 0.946 78 K CB 0.220 32.662 32.500 -0.096 0.000 0.723 78 K HN 0.312 nan 8.250 nan 0.000 0.453 79 E N -0.185 119.882 120.200 -0.221 0.000 2.086 79 E HA -0.203 4.147 4.350 -0.000 0.000 0.200 79 E C 2.042 178.550 176.600 -0.154 0.000 1.012 79 E CA 1.753 58.083 56.400 -0.117 0.000 0.812 79 E CB -0.761 28.903 29.700 -0.061 0.000 0.743 79 E HN 0.162 nan 8.360 nan 0.000 0.453 80 V N 0.539 120.272 119.914 -0.302 0.000 2.287 80 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 80 V C 2.046 178.071 176.094 -0.115 0.000 1.053 80 V CA 2.021 64.180 62.300 -0.236 0.000 1.027 80 V CB -0.797 30.836 31.823 -0.317 0.000 0.646 80 V HN 0.244 nan 8.190 nan 0.000 0.447 81 Y N 0.287 120.514 120.300 -0.121 0.000 2.274 81 Y HA -0.181 4.369 4.550 -0.000 0.000 0.290 81 Y C 2.561 178.556 175.900 0.159 0.000 1.145 81 Y CA 1.112 59.156 58.100 -0.093 0.000 1.203 81 Y CB -1.143 37.135 38.460 -0.303 0.000 0.984 81 Y HN 0.283 nan 8.280 nan 0.000 0.533 82 Q N 0.735 120.650 119.800 0.191 0.000 2.050 82 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 82 Q C 2.034 178.132 176.000 0.164 0.000 0.980 82 Q CA 1.919 57.833 55.803 0.185 0.000 0.840 82 Q CB -0.285 28.509 28.738 0.092 0.000 0.898 82 Q HN 0.565 nan 8.270 nan 0.000 0.424 83 Q N -1.013 118.851 119.800 0.107 0.000 2.119 83 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 83 Q C 2.108 178.179 176.000 0.120 0.000 0.972 83 Q CA 1.477 57.332 55.803 0.088 0.000 0.847 83 Q CB 0.089 28.855 28.738 0.046 0.000 0.903 83 Q HN 0.264 nan 8.270 nan 0.000 0.433 84 V N 0.330 120.342 119.914 0.163 0.000 2.261 84 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 84 V C 2.348 178.589 176.094 0.245 0.000 1.047 84 V CA 1.945 64.356 62.300 0.185 0.000 1.015 84 V CB -0.838 31.109 31.823 0.206 0.000 0.642 84 V HN 0.381 nan 8.190 nan 0.000 0.446 85 S N -0.051 115.893 115.700 0.406 0.000 2.372 85 S HA -0.291 4.179 4.470 -0.000 0.000 0.227 85 S C 2.216 176.931 174.600 0.192 0.000 1.044 85 S CA 2.454 60.854 58.200 0.333 0.000 1.050 85 S CB -0.457 62.944 63.200 0.335 0.000 0.901 85 S HN 0.638 nan 8.310 nan 0.000 0.447 86 S N 1.407 117.198 115.700 0.152 0.000 2.359 86 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 86 S C 1.989 176.635 174.600 0.078 0.000 1.035 86 S CA 1.265 59.524 58.200 0.098 0.000 1.018 86 S CB -0.420 62.825 63.200 0.076 0.000 0.876 86 S HN 0.544 nan 8.310 nan 0.000 0.448 87 R N 0.625 121.168 120.500 0.072 0.000 2.083 87 R HA -0.034 4.306 4.340 -0.000 0.000 0.237 87 R C 2.280 178.600 176.300 0.034 0.000 1.137 87 R CA 1.487 57.614 56.100 0.046 0.000 0.951 87 R CB -0.651 29.671 30.300 0.036 0.000 0.851 87 R HN 0.424 nan 8.270 nan 0.000 0.434 88 I N 0.571 121.152 120.570 0.019 0.000 2.226 88 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 88 I C 2.360 178.507 176.117 0.050 0.000 1.100 88 I CA 1.025 62.306 61.300 -0.031 0.000 1.374 88 I CB -0.281 37.580 38.000 -0.232 0.000 1.057 88 I HN 0.137 nan 8.210 nan 0.000 0.413 89 M N 0.397 120.059 119.600 0.103 0.000 2.202 89 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 89 M C 1.910 178.258 176.300 0.080 0.000 1.063 89 M CA 1.567 56.929 55.300 0.104 0.000 1.097 89 M CB -1.493 31.161 32.600 0.091 0.000 1.382 89 M HN 0.310 nan 8.290 nan 0.000 0.413 90 N N 0.513 119.254 118.700 0.067 0.000 2.171 90 N HA -0.015 4.725 4.740 -0.000 0.000 0.184 90 N C 1.921 177.476 175.510 0.076 0.000 1.021 90 N CA 1.000 54.087 53.050 0.060 0.000 0.854 90 N CB -0.337 38.176 38.487 0.044 0.000 0.994 90 N HN 0.377 nan 8.380 nan 0.000 0.426 91 L N 0.999 122.269 121.223 0.080 0.000 2.081 91 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 91 L C 2.288 179.295 176.870 0.228 0.000 1.080 91 L CA 0.941 55.857 54.840 0.126 0.000 0.754 91 L CB -0.602 41.517 42.059 0.101 0.000 0.893 91 L HN 0.149 nan 8.230 nan 0.000 0.433 92 L N -0.468 120.855 121.223 0.166 0.000 2.046 92 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 92 L C 2.832 179.840 176.870 0.230 0.000 1.077 92 L CA 1.329 56.282 54.840 0.188 0.000 0.747 92 L CB -0.518 41.596 42.059 0.091 0.000 0.896 92 L HN 0.242 nan 8.230 nan 0.000 0.432 93 R N -0.025 120.561 120.500 0.143 0.000 2.170 93 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 93 R C 2.016 178.366 176.300 0.082 0.000 1.145 93 R CA 1.251 57.413 56.100 0.102 0.000 0.984 93 R CB -0.335 30.004 30.300 0.065 0.000 0.869 93 R HN 0.411 nan 8.270 nan 0.000 0.455 94 E N -0.359 119.884 120.200 0.071 0.000 2.333 94 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 94 E C 0.681 177.136 176.600 -0.241 0.000 1.007 94 E CA 0.938 57.281 56.400 -0.094 0.000 0.845 94 E CB 0.151 29.748 29.700 -0.171 0.000 0.766 94 E HN 0.465 nan 8.360 nan 0.000 0.507 95 Y N -1.492 118.819 120.300 0.018 0.000 2.481 95 Y HA 0.262 4.812 4.550 0.000 0.000 0.258 95 Y C 0.438 176.355 175.900 0.029 0.000 1.103 95 Y CA -0.132 57.980 58.100 0.021 0.000 1.287 95 Y CB 1.316 39.788 38.460 0.019 0.000 1.108 95 Y HN -0.199 nan 8.280 nan 0.000 0.529 96 S N -0.795 114.995 115.700 0.151 0.000 2.560 96 S HA 0.215 4.685 4.470 -0.000 0.000 0.283 96 S C -0.329 174.319 174.600 0.080 0.000 1.141 96 S CA -0.657 57.606 58.200 0.106 0.000 0.902 96 S CB 0.734 64.008 63.200 0.123 0.000 1.104 96 S HN 0.167 nan 8.310 nan 0.000 0.454 97 E N 2.350 122.584 120.200 0.057 0.000 2.216 97 E HA 0.097 4.447 4.350 -0.000 0.000 0.192 97 E C -0.039 176.593 176.600 0.054 0.000 0.988 97 E CA 0.813 57.241 56.400 0.047 0.000 0.834 97 E CB 0.036 29.755 29.700 0.033 0.000 0.772 97 E HN 0.466 nan 8.360 nan 0.000 0.479 98 K N 1.212 121.649 120.400 0.062 0.000 2.150 98 K HA 0.312 4.631 4.320 -0.000 0.000 0.261 98 K C -0.584 176.070 176.600 0.090 0.000 1.127 98 K CA -0.070 56.257 56.287 0.067 0.000 0.989 98 K CB 0.313 32.851 32.500 0.063 0.000 1.475 98 K HN 0.100 nan 8.250 nan 0.000 0.391 99 I N 0.911 121.535 120.570 0.090 0.000 2.647 99 I HA 0.207 4.377 4.170 -0.000 0.000 0.295 99 I C -1.242 174.944 176.117 0.115 0.000 1.078 99 I CA -0.671 60.697 61.300 0.112 0.000 1.048 99 I CB 1.954 40.013 38.000 0.099 0.000 1.239 99 I HN 0.460 nan 8.210 nan 0.000 0.421 100 E N 8.026 128.325 120.200 0.166 0.000 2.207 100 E HA 0.378 4.728 4.350 -0.000 0.000 0.250 100 E C -1.186 175.535 176.600 0.202 0.000 0.890 100 E CA -0.622 55.882 56.400 0.175 0.000 0.749 100 E CB 1.069 30.881 29.700 0.187 0.000 1.193 100 E HN 0.554 nan 8.360 nan 0.000 0.423 101 I N 4.482 125.123 120.570 0.119 0.000 2.389 101 I HA 0.076 4.246 4.170 -0.000 0.000 0.295 101 I C 1.189 177.362 176.117 0.093 0.000 1.117 101 I CA -0.001 61.343 61.300 0.073 0.000 1.317 101 I CB 1.023 39.048 38.000 0.041 0.000 1.431 101 I HN 0.630 nan 8.210 nan 0.000 0.521 102 A N 4.956 127.850 122.820 0.123 0.000 2.016 102 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 102 A C 1.067 178.686 177.584 0.058 0.000 1.162 102 A CA 1.195 53.322 52.037 0.150 0.000 0.662 102 A CB -0.027 19.153 19.000 0.300 0.000 0.812 102 A HN 0.734 nan 8.150 nan 0.000 0.450 103 S N -2.884 112.805 115.700 -0.018 0.000 2.724 103 S HA 0.394 4.864 4.470 -0.000 0.000 0.278 103 S C 0.548 175.095 174.600 -0.088 0.000 1.190 103 S CA 0.087 58.265 58.200 -0.037 0.000 0.860 103 S CB -0.011 63.160 63.200 -0.047 0.000 1.206 103 S HN 0.282 nan 8.310 nan 0.000 0.507 104 I N 1.197 121.744 120.570 -0.038 0.000 2.567 104 I HA -0.081 4.089 4.170 -0.000 0.000 0.257 104 I C 0.721 176.681 176.117 -0.261 0.000 1.184 104 I CA 2.119 63.415 61.300 -0.005 0.000 1.451 104 I CB -0.123 38.002 38.000 0.207 0.000 1.089 104 I HN 0.806 nan 8.210 nan 0.000 0.441 105 D N -0.601 119.485 120.400 -0.524 0.000 2.620 105 D HA 0.150 4.790 4.640 -0.000 0.000 0.260 105 D C -0.196 175.223 176.300 -1.468 0.000 1.367 105 D CA -0.193 53.028 54.000 -1.300 0.000 0.805 105 D CB 0.078 40.352 40.800 -0.876 0.000 1.096 105 D HN 0.304 nan 8.370 nan 0.000 0.488 106 E N -0.083 119.586 120.200 -0.885 0.000 2.314 106 E HA 0.736 5.086 4.350 -0.000 0.000 0.272 106 E C -1.436 174.872 176.600 -0.487 0.000 0.884 106 E CA -1.105 54.865 56.400 -0.717 0.000 0.753 106 E CB 2.499 32.016 29.700 -0.305 0.000 1.213 106 E HN 0.234 nan 8.360 nan 0.000 0.432 107 A N 2.256 124.750 122.820 -0.542 0.000 2.547 107 A HA 0.624 4.944 4.320 -0.000 0.000 0.297 107 A C -2.038 175.431 177.584 -0.190 0.000 1.056 107 A CA -0.578 51.323 52.037 -0.227 0.000 0.688 107 A CB 0.839 19.754 19.000 -0.140 0.000 1.282 107 A HN 0.540 nan 8.150 nan 0.000 0.400 108 Y N 0.758 121.136 120.300 0.130 0.000 2.352 108 Y HA 0.639 5.189 4.550 -0.000 0.000 0.339 108 Y C -0.403 175.569 175.900 0.120 0.000 0.992 108 Y CA -0.537 57.682 58.100 0.199 0.000 1.100 108 Y CB 1.917 40.499 38.460 0.203 0.000 1.192 108 Y HN 0.519 nan 8.280 nan 0.000 0.458 109 L N 3.760 125.145 121.223 0.270 0.000 2.341 109 L HA 0.328 4.668 4.340 -0.000 0.000 0.278 109 L C -0.572 176.408 176.870 0.183 0.000 1.005 109 L CA -0.640 54.311 54.840 0.185 0.000 0.818 109 L CB 1.524 43.660 42.059 0.129 0.000 1.259 109 L HN 0.546 nan 8.230 nan 0.000 0.418 110 D N 4.148 124.636 120.400 0.147 0.000 2.428 110 D HA 0.218 4.858 4.640 -0.000 0.000 0.221 110 D C 0.581 176.945 176.300 0.108 0.000 1.123 110 D CA -0.193 53.881 54.000 0.123 0.000 0.869 110 D CB 0.822 41.677 40.800 0.092 0.000 1.032 110 D HN 0.548 nan 8.370 nan 0.000 0.506 111 I N 0.690 121.328 120.570 0.113 0.000 3.884 111 I HA 0.148 4.318 4.170 -0.000 0.000 0.330 111 I C 1.068 177.231 176.117 0.075 0.000 1.451 111 I CA -0.527 60.833 61.300 0.100 0.000 1.165 111 I CB 0.283 38.351 38.000 0.113 0.000 1.097 111 I HN -0.038 nan 8.210 nan 0.000 0.404 112 S N 1.621 117.360 115.700 0.065 0.000 2.374 112 S HA -0.159 4.310 4.470 -0.000 0.000 0.227 112 S C 1.047 175.664 174.600 0.028 0.000 1.037 112 S CA 1.711 59.934 58.200 0.039 0.000 1.024 112 S CB -0.297 62.924 63.200 0.035 0.000 0.861 112 S HN 0.594 nan 8.310 nan 0.000 0.456 113 D N 0.461 120.882 120.400 0.034 0.000 2.434 113 D HA 0.143 4.782 4.640 -0.000 0.000 0.232 113 D C 0.941 177.261 176.300 0.032 0.000 1.166 113 D CA 0.207 54.223 54.000 0.027 0.000 0.830 113 D CB 0.366 41.181 40.800 0.025 0.000 0.960 113 D HN 0.266 nan 8.370 nan 0.000 0.497 114 K N -0.496 119.929 120.400 0.041 0.000 2.493 114 K HA 0.139 4.459 4.320 -0.000 0.000 0.201 114 K C 0.850 177.478 176.600 0.047 0.000 1.355 114 K CA 0.402 56.719 56.287 0.050 0.000 0.953 114 K CB 1.271 33.816 32.500 0.076 0.000 1.316 114 K HN 0.097 nan 8.250 nan 0.000 0.522 115 V N -1.228 118.712 119.914 0.043 0.000 3.074 115 V HA 0.524 4.644 4.120 -0.000 0.000 0.314 115 V C 0.528 176.625 176.094 0.005 0.000 1.117 115 V CA -0.982 61.339 62.300 0.035 0.000 1.014 115 V CB 2.477 34.333 31.823 0.055 0.000 1.057 115 V HN -0.014 nan 8.190 nan 0.000 0.438 116 R N 0.349 120.845 120.500 -0.007 0.000 2.254 116 R HA 0.333 4.673 4.340 -0.000 0.000 0.193 116 R C -0.558 175.693 176.300 -0.082 0.000 0.929 116 R CA 0.810 56.889 56.100 -0.035 0.000 1.038 116 R CB 0.323 30.611 30.300 -0.020 0.000 1.009 116 R HN 1.035 nan 8.270 nan 0.000 0.512 117 D N -3.540 116.814 120.400 -0.076 0.000 2.596 117 D HA 0.051 4.691 4.640 -0.000 0.000 0.262 117 D C -0.085 176.173 176.300 -0.071 0.000 1.210 117 D CA -0.798 53.115 54.000 -0.145 0.000 0.873 117 D CB 0.059 40.817 40.800 -0.070 0.000 1.408 117 D HN -0.280 nan 8.370 nan 0.000 0.441 118 Y N -0.272 120.060 120.300 0.053 0.000 2.384 118 Y HA -0.048 4.502 4.550 -0.000 0.000 0.289 118 Y C 2.472 178.434 175.900 0.102 0.000 1.152 118 Y CA 1.146 59.292 58.100 0.076 0.000 1.258 118 Y CB -0.350 38.145 38.460 0.058 0.000 0.979 118 Y HN 0.464 nan 8.280 nan 0.000 0.549 119 R N 0.553 121.171 120.500 0.197 0.000 2.066 119 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 119 R C 1.967 178.378 176.300 0.186 0.000 1.131 119 R CA 1.692 57.885 56.100 0.154 0.000 0.955 119 R CB -0.126 30.221 30.300 0.078 0.000 0.851 119 R HN 0.368 nan 8.270 nan 0.000 0.432 120 E N -0.039 120.239 120.200 0.131 0.000 2.077 120 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 120 E C 1.968 178.652 176.600 0.140 0.000 0.989 120 E CA 1.119 57.589 56.400 0.115 0.000 0.800 120 E CB -0.110 29.633 29.700 0.072 0.000 0.746 120 E HN 0.457 nan 8.360 nan 0.000 0.452 121 A N 1.041 123.959 122.820 0.163 0.000 1.865 121 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 121 A C 2.063 179.750 177.584 0.171 0.000 1.191 121 A CA 1.747 53.889 52.037 0.176 0.000 0.623 121 A CB -1.085 18.069 19.000 0.256 0.000 0.826 121 A HN 0.443 nan 8.150 nan 0.000 0.444 122 Y N 1.644 122.009 120.300 0.109 0.000 2.102 122 Y HA -0.316 4.234 4.550 -0.000 0.000 0.280 122 Y C 2.291 178.219 175.900 0.046 0.000 1.178 122 Y CA 2.406 60.548 58.100 0.071 0.000 1.146 122 Y CB -0.275 38.225 38.460 0.067 0.000 0.968 122 Y HN 0.373 nan 8.280 nan 0.000 0.504 123 N N 0.322 119.124 118.700 0.169 0.000 2.120 123 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 123 N C 1.872 177.374 175.510 -0.014 0.000 1.024 123 N CA 1.470 54.565 53.050 0.075 0.000 0.852 123 N CB -0.815 37.749 38.487 0.129 0.000 1.003 123 N HN 0.415 nan 8.380 nan 0.000 0.424 124 L N 1.386 122.621 121.223 0.021 0.000 2.079 124 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 124 L C 2.071 178.880 176.870 -0.101 0.000 1.081 124 L CA 1.690 56.537 54.840 0.011 0.000 0.752 124 L CB -1.089 41.008 42.059 0.062 0.000 0.896 124 L HN 0.154 nan 8.230 nan 0.000 0.433 125 G N -0.546 108.168 108.800 -0.143 0.000 2.440 125 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 125 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 125 G C 1.565 176.318 174.900 -0.245 0.000 1.154 125 G CA 1.144 46.116 45.100 -0.213 0.000 0.767 125 G HN 0.460 nan 8.290 nan 0.000 0.552 126 L N -0.196 120.868 121.223 -0.265 0.000 2.109 126 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 126 L C 2.695 179.490 176.870 -0.126 0.000 1.086 126 L CA 1.141 55.860 54.840 -0.202 0.000 0.760 126 L CB -0.418 41.531 42.059 -0.184 0.000 0.910 126 L HN 0.285 nan 8.230 nan 0.000 0.437 127 E N 0.926 121.070 120.200 -0.093 0.000 2.038 127 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 127 E C 2.299 178.839 176.600 -0.099 0.000 1.000 127 E CA 1.518 57.901 56.400 -0.030 0.000 0.803 127 E CB -0.046 29.691 29.700 0.061 0.000 0.750 127 E HN 0.419 nan 8.360 nan 0.000 0.448 128 I N 0.627 121.033 120.570 -0.274 0.000 2.163 128 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 128 I C 2.450 178.426 176.117 -0.234 0.000 1.085 128 I CA 1.319 62.358 61.300 -0.435 0.000 1.347 128 I CB -0.245 37.423 38.000 -0.553 0.000 1.044 128 I HN 0.061 nan 8.210 nan 0.000 0.408 129 K N 0.563 120.852 120.400 -0.186 0.000 2.097 129 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 129 K C 1.890 178.430 176.600 -0.100 0.000 1.049 129 K CA 1.302 57.507 56.287 -0.137 0.000 0.933 129 K CB -0.164 32.260 32.500 -0.127 0.000 0.717 129 K HN 0.321 nan 8.250 nan 0.000 0.442 130 N N 0.936 119.589 118.700 -0.080 0.000 2.216 130 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 130 N C 1.651 177.143 175.510 -0.030 0.000 1.017 130 N CA 1.013 54.036 53.050 -0.044 0.000 0.861 130 N CB -0.055 38.418 38.487 -0.024 0.000 0.986 130 N HN 0.049 nan 8.380 nan 0.000 0.428 131 K N 1.767 122.154 120.400 -0.023 0.000 2.002 131 K HA 0.044 4.364 4.320 -0.000 0.000 0.209 131 K C 1.956 178.543 176.600 -0.022 0.000 1.048 131 K CA 0.998 57.293 56.287 0.013 0.000 0.930 131 K CB -0.532 32.018 32.500 0.083 0.000 0.714 131 K HN 0.105 nan 8.250 nan 0.000 0.438 132 I N 0.449 120.980 120.570 -0.066 0.000 2.226 132 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 132 I C 2.157 178.220 176.117 -0.090 0.000 1.100 132 I CA 0.762 62.002 61.300 -0.100 0.000 1.374 132 I CB -0.315 37.584 38.000 -0.169 0.000 1.057 132 I HN 0.172 nan 8.210 nan 0.000 0.413 133 L N 0.867 122.044 121.223 -0.076 0.000 2.141 133 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 133 L C 2.391 179.237 176.870 -0.039 0.000 1.094 133 L CA 1.833 56.638 54.840 -0.059 0.000 0.763 133 L CB -0.671 41.359 42.059 -0.048 0.000 0.908 133 L HN 0.269 nan 8.230 nan 0.000 0.437 134 E N -0.928 119.254 120.200 -0.030 0.000 2.028 134 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 134 E C 1.881 178.472 176.600 -0.015 0.000 0.984 134 E CA 0.739 57.129 56.400 -0.016 0.000 0.800 134 E CB 0.095 29.791 29.700 -0.006 0.000 0.758 134 E HN 0.291 nan 8.360 nan 0.000 0.448 135 K N 0.224 120.614 120.400 -0.016 0.000 2.062 135 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 135 K C 1.630 178.216 176.600 -0.023 0.000 1.051 135 K CA 1.042 57.321 56.287 -0.014 0.000 0.941 135 K CB 0.131 32.627 32.500 -0.006 0.000 0.719 135 K HN 0.164 nan 8.250 nan 0.000 0.440 136 E N 0.012 120.186 120.200 -0.042 0.000 2.562 136 E HA 0.068 4.418 4.350 -0.000 0.000 0.214 136 E C -0.301 176.269 176.600 -0.050 0.000 0.979 136 E CA -0.088 56.284 56.400 -0.047 0.000 1.002 136 E CB 0.724 30.383 29.700 -0.069 0.000 1.048 136 E HN 0.030 nan 8.360 nan 0.000 0.488 137 K N 0.664 121.035 120.400 -0.049 0.000 3.129 137 K HA -0.163 4.157 4.320 -0.000 0.000 0.273 137 K C -0.151 176.412 176.600 -0.062 0.000 1.123 137 K CA 0.537 56.798 56.287 -0.043 0.000 0.800 137 K CB -1.474 31.009 32.500 -0.028 0.000 1.238 137 K HN 0.167 nan 8.250 nan 0.000 0.492 138 I N 1.539 122.053 120.570 -0.093 0.000 2.406 138 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 138 I C 1.135 177.174 176.117 -0.130 0.000 0.999 138 I CA -0.385 60.840 61.300 -0.124 0.000 1.124 138 I CB 1.776 39.675 38.000 -0.168 0.000 1.289 138 I HN 0.113 nan 8.210 nan 0.000 0.441 139 T N 4.464 118.957 114.554 -0.102 0.000 2.909 139 T HA 0.733 5.083 4.350 -0.000 0.000 0.289 139 T C 0.013 174.679 174.700 -0.058 0.000 1.005 139 T CA -0.500 61.560 62.100 -0.067 0.000 1.084 139 T CB 1.786 70.646 68.868 -0.013 0.000 0.975 139 T HN 0.502 nan 8.240 nan 0.000 0.509 140 V N -0.623 119.266 119.914 -0.042 0.000 3.105 140 V HA 0.918 5.038 4.120 -0.000 0.000 0.311 140 V C -0.581 175.503 176.094 -0.016 0.000 1.287 140 V CA -0.977 61.326 62.300 0.005 0.000 1.066 140 V CB 1.644 33.478 31.823 0.019 0.000 1.105 140 V HN 1.041 nan 8.190 nan 0.000 0.462 141 T N 0.603 115.140 114.554 -0.028 0.000 2.876 141 T HA 0.743 5.093 4.350 -0.000 0.000 0.289 141 T C -0.984 173.670 174.700 -0.077 0.000 1.014 141 T CA -0.385 61.694 62.100 -0.035 0.000 0.986 141 T CB 1.697 70.567 68.868 0.003 0.000 1.021 141 T HN 0.804 nan 8.240 nan 0.000 0.458 142 V N 1.886 121.766 119.914 -0.057 0.000 2.487 142 V HA 0.778 4.898 4.120 -0.000 0.000 0.298 142 V C 0.462 176.574 176.094 0.031 0.000 1.028 142 V CA -0.737 61.529 62.300 -0.056 0.000 0.860 142 V CB 1.826 33.591 31.823 -0.096 0.000 0.991 142 V HN 1.045 nan 8.190 nan 0.000 0.427 143 G N 4.859 113.727 108.800 0.113 0.000 2.417 143 G HA2 0.769 4.729 3.960 -0.000 0.000 0.320 143 G HA3 0.769 4.729 3.960 -0.000 0.000 0.320 143 G C -1.006 173.997 174.900 0.172 0.000 1.204 143 G CA -0.429 44.777 45.100 0.176 0.000 0.923 143 G HN 0.596 nan 8.290 nan 0.000 0.466 144 I N 1.511 122.152 120.570 0.118 0.000 2.498 144 I HA 0.634 4.804 4.170 -0.000 0.000 0.290 144 I C 0.004 176.141 176.117 0.032 0.000 1.032 144 I CA -0.500 60.872 61.300 0.119 0.000 1.073 144 I CB 2.238 40.313 38.000 0.124 0.000 1.251 144 I HN 0.556 nan 8.210 nan 0.000 0.426 145 S N 3.079 118.855 115.700 0.127 0.000 2.683 145 S HA 0.242 4.712 4.470 -0.000 0.000 0.269 145 S C 0.246 175.011 174.600 0.275 0.000 1.165 145 S CA -0.710 57.542 58.200 0.086 0.000 0.840 145 S CB 1.342 64.616 63.200 0.124 0.000 1.169 145 S HN 0.757 nan 8.310 nan 0.000 0.490 146 K N 0.447 121.004 120.400 0.261 0.000 2.365 146 K HA 0.038 4.358 4.320 -0.000 0.000 0.199 146 K C 0.262 177.008 176.600 0.244 0.000 1.045 146 K CA 1.193 57.638 56.287 0.264 0.000 0.962 146 K CB -0.585 32.033 32.500 0.196 0.000 0.759 146 K HN 0.489 nan 8.250 nan 0.000 0.469 147 N N -0.894 117.980 118.700 0.289 0.000 2.825 147 N HA 0.153 4.893 4.740 -0.000 0.000 0.253 147 N C -0.426 175.241 175.510 0.261 0.000 1.426 147 N CA -1.102 52.129 53.050 0.302 0.000 0.851 147 N CB 1.176 39.932 38.487 0.448 0.000 1.470 147 N HN -0.258 nan 8.380 nan 0.000 0.517 148 K N -0.312 120.214 120.400 0.211 0.000 2.020 148 K HA -0.125 4.195 4.320 -0.000 0.000 0.212 148 K C 1.429 178.030 176.600 0.003 0.000 1.050 148 K CA 1.979 58.301 56.287 0.058 0.000 0.929 148 K CB -0.605 31.685 32.500 -0.349 0.000 0.714 148 K HN 0.337 nan 8.250 nan 0.000 0.443 149 V N 1.056 120.867 119.914 -0.172 0.000 2.250 149 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 149 V C 2.147 177.995 176.094 -0.410 0.000 1.060 149 V CA 2.013 64.067 62.300 -0.410 0.000 1.030 149 V CB -0.578 30.789 31.823 -0.759 0.000 0.643 149 V HN 0.187 nan 8.190 nan 0.000 0.445 150 F N 0.219 120.120 119.950 -0.082 0.000 2.325 150 F HA 0.060 4.587 4.527 -0.000 0.000 0.299 150 F C 2.301 178.086 175.800 -0.024 0.000 1.090 150 F CA 0.894 58.862 58.000 -0.054 0.000 1.392 150 F CB -0.864 38.116 39.000 -0.033 0.000 1.053 150 F HN 0.075 nan 8.300 nan 0.000 0.521 151 A N -0.053 122.863 122.820 0.160 0.000 1.902 151 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 151 A C 2.223 179.831 177.584 0.040 0.000 1.181 151 A CA 1.912 54.049 52.037 0.166 0.000 0.623 151 A CB -0.635 18.533 19.000 0.280 0.000 0.818 151 A HN 0.332 nan 8.150 nan 0.000 0.443 152 K N -0.096 120.143 120.400 -0.268 0.000 2.001 152 K HA -0.036 4.284 4.320 -0.000 0.000 0.208 152 K C 1.760 178.265 176.600 -0.158 0.000 1.048 152 K CA 1.584 57.512 56.287 -0.598 0.000 0.932 152 K CB -0.391 31.674 32.500 -0.725 0.000 0.715 152 K HN 0.438 nan 8.250 nan 0.000 0.437 153 I N 1.151 121.642 120.570 -0.132 0.000 2.248 153 I HA -0.335 3.835 4.170 -0.000 0.000 0.248 153 I C 2.445 178.585 176.117 0.039 0.000 1.107 153 I CA 1.284 62.553 61.300 -0.051 0.000 1.373 153 I CB -0.496 37.465 38.000 -0.066 0.000 1.055 153 I HN 0.349 nan 8.210 nan 0.000 0.418 154 A N 0.887 123.755 122.820 0.079 0.000 1.851 154 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 154 A C 2.600 180.243 177.584 0.099 0.000 1.195 154 A CA 2.105 54.197 52.037 0.092 0.000 0.622 154 A CB -1.059 18.000 19.000 0.099 0.000 0.831 154 A HN 0.432 nan 8.150 nan 0.000 0.444 155 A N -0.202 122.710 122.820 0.154 0.000 1.917 155 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 155 A C 1.807 179.464 177.584 0.121 0.000 1.182 155 A CA 2.095 54.234 52.037 0.170 0.000 0.633 155 A CB -0.763 18.439 19.000 0.337 0.000 0.819 155 A HN 0.524 nan 8.150 nan 0.000 0.448 156 D N -0.284 120.179 120.400 0.104 0.000 2.123 156 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 156 D C 2.015 178.350 176.300 0.059 0.000 0.992 156 D CA 1.694 55.737 54.000 0.071 0.000 0.833 156 D CB -0.324 40.498 40.800 0.035 0.000 0.954 156 D HN 0.559 nan 8.370 nan 0.000 0.455 157 M N -0.110 119.521 119.600 0.052 0.000 2.394 157 M HA -0.006 4.474 4.480 -0.000 0.000 0.264 157 M C 2.016 178.340 176.300 0.041 0.000 1.073 157 M CA 0.848 56.174 55.300 0.042 0.000 1.111 157 M CB 0.114 32.738 32.600 0.040 0.000 1.401 157 M HN -0.061 nan 8.290 nan 0.000 0.448 158 A N 1.026 123.875 122.820 0.049 0.000 2.115 158 A HA 0.055 4.375 4.320 -0.000 0.000 0.211 158 A C 0.933 178.534 177.584 0.028 0.000 1.169 158 A CA -0.167 51.893 52.037 0.038 0.000 0.787 158 A CB -0.142 18.884 19.000 0.044 0.000 0.858 158 A HN 0.483 nan 8.150 nan 0.000 0.474 159 K N 1.344 121.772 120.400 0.047 0.000 2.380 159 K HA 0.335 4.655 4.320 -0.000 0.000 0.267 159 K C -2.547 174.060 176.600 0.011 0.000 0.990 159 K CA -1.059 55.256 56.287 0.047 0.000 0.946 159 K CB 0.029 32.592 32.500 0.104 0.000 0.937 159 K HN 0.094 nan 8.250 nan 0.000 0.491 160 P HA 0.032 nan 4.420 nan 0.000 0.280 160 P C -0.635 176.621 177.300 -0.073 0.000 1.272 160 P CA -0.512 62.531 63.100 -0.095 0.000 0.819 160 P CB 0.415 31.865 31.700 -0.418 0.000 1.122 161 N N -1.176 117.512 118.700 -0.020 0.000 2.693 161 N HA -0.158 4.582 4.740 -0.000 0.000 0.250 161 N C 0.167 175.660 175.510 -0.029 0.000 1.033 161 N CA 1.244 54.280 53.050 -0.023 0.000 0.747 161 N CB -1.277 37.193 38.487 -0.028 0.000 0.964 161 N HN 0.717 nan 8.380 nan 0.000 0.540 162 G N -0.461 108.327 108.800 -0.020 0.000 2.887 162 G HA2 0.782 4.742 3.960 -0.000 0.000 0.277 162 G HA3 0.782 4.742 3.960 -0.000 0.000 0.277 162 G C -0.617 174.274 174.900 -0.015 0.000 1.346 162 G CA -0.385 44.709 45.100 -0.010 0.000 1.058 162 G HN 0.480 nan 8.290 nan 0.000 0.535 163 I N -0.765 119.810 120.570 0.009 0.000 2.715 163 I HA 0.573 4.743 4.170 -0.000 0.000 0.288 163 I C -1.493 174.680 176.117 0.093 0.000 1.371 163 I CA -0.731 60.568 61.300 -0.001 0.000 1.056 163 I CB 1.907 39.833 38.000 -0.122 0.000 1.339 163 I HN 0.615 nan 8.210 nan 0.000 0.425 164 K N 5.973 126.430 120.400 0.095 0.000 2.508 164 K HA 0.817 5.137 4.320 -0.000 0.000 0.260 164 K C -2.189 174.467 176.600 0.094 0.000 0.949 164 K CA -0.601 55.755 56.287 0.115 0.000 0.834 164 K CB 2.566 35.109 32.500 0.071 0.000 1.365 164 K HN 0.379 nan 8.250 nan 0.000 0.437 165 V N 3.936 123.881 119.914 0.051 0.000 2.735 165 V HA 0.511 4.631 4.120 -0.000 0.000 0.310 165 V C -0.685 175.315 176.094 -0.157 0.000 1.061 165 V CA -0.759 61.498 62.300 -0.072 0.000 0.913 165 V CB 1.812 33.588 31.823 -0.078 0.000 1.005 165 V HN 0.683 nan 8.190 nan 0.000 0.428 166 I N 4.040 124.456 120.570 -0.256 0.000 2.464 166 I HA 0.281 4.451 4.170 -0.000 0.000 0.277 166 I C -0.382 175.504 176.117 -0.385 0.000 1.040 166 I CA -0.620 60.543 61.300 -0.228 0.000 1.153 166 I CB 1.420 39.352 38.000 -0.113 0.000 1.274 166 I HN 0.800 nan 8.210 nan 0.000 0.469 167 D N 2.839 123.034 120.400 -0.342 0.000 2.361 167 D HA -0.008 4.632 4.640 -0.000 0.000 0.239 167 D C 0.669 176.920 176.300 -0.082 0.000 1.200 167 D CA -0.251 53.620 54.000 -0.216 0.000 0.915 167 D CB 0.840 41.632 40.800 -0.013 0.000 1.170 167 D HN 0.308 nan 8.370 nan 0.000 0.444 168 D N -0.442 120.007 120.400 0.081 0.000 2.239 168 D HA -0.212 4.428 4.640 -0.000 0.000 0.202 168 D C 1.450 177.715 176.300 -0.058 0.000 0.993 168 D CA 1.368 55.373 54.000 0.009 0.000 0.874 168 D CB -0.037 40.800 40.800 0.062 0.000 0.922 168 D HN 0.713 nan 8.370 nan 0.000 0.464 169 E N 0.156 120.332 120.200 -0.040 0.000 2.051 169 E HA -0.158 4.191 4.350 -0.000 0.000 0.189 169 E C 1.913 178.461 176.600 -0.087 0.000 0.979 169 E CA 0.609 56.978 56.400 -0.053 0.000 0.803 169 E CB 0.075 29.758 29.700 -0.028 0.000 0.761 169 E HN 0.285 nan 8.360 nan 0.000 0.451 170 E N 0.013 120.151 120.200 -0.104 0.000 2.204 170 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 170 E C 1.976 178.466 176.600 -0.183 0.000 0.990 170 E CA 0.931 57.262 56.400 -0.115 0.000 0.821 170 E CB 0.197 29.835 29.700 -0.105 0.000 0.750 170 E HN 0.117 nan 8.360 nan 0.000 0.477 171 V N 1.425 121.164 119.914 -0.293 0.000 2.255 171 V HA -0.317 3.802 4.120 -0.000 0.000 0.247 171 V C 2.285 178.182 176.094 -0.329 0.000 1.051 171 V CA 2.333 64.302 62.300 -0.552 0.000 1.018 171 V CB -0.500 30.937 31.823 -0.642 0.000 0.641 171 V HN 0.271 nan 8.190 nan 0.000 0.445 172 K N -0.379 119.903 120.400 -0.197 0.000 2.063 172 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 172 K C 2.410 178.965 176.600 -0.074 0.000 1.048 172 K CA 1.815 58.038 56.287 -0.107 0.000 0.928 172 K CB -0.291 32.166 32.500 -0.072 0.000 0.713 172 K HN 0.331 nan 8.250 nan 0.000 0.442 173 R N 1.161 121.617 120.500 -0.075 0.000 2.081 173 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 173 R C 2.227 178.510 176.300 -0.027 0.000 1.131 173 R CA 1.120 57.194 56.100 -0.044 0.000 0.960 173 R CB -0.192 30.083 30.300 -0.042 0.000 0.856 173 R HN 0.144 nan 8.270 nan 0.000 0.436 174 L N 0.559 121.761 121.223 -0.034 0.000 2.046 174 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 174 L C 2.381 179.288 176.870 0.061 0.000 1.077 174 L CA 1.138 55.996 54.840 0.030 0.000 0.747 174 L CB -0.316 41.797 42.059 0.090 0.000 0.896 174 L HN 0.286 nan 8.230 nan 0.000 0.432 175 I N -0.520 120.076 120.570 0.043 0.000 2.657 175 I HA -0.297 3.873 4.170 -0.000 0.000 0.261 175 I C 2.447 178.581 176.117 0.029 0.000 1.212 175 I CA 1.238 62.575 61.300 0.062 0.000 1.453 175 I CB -0.241 37.779 38.000 0.034 0.000 1.092 175 I HN 0.279 nan 8.210 nan 0.000 0.452 176 R N -0.160 120.348 120.500 0.013 0.000 2.225 176 R HA 0.074 4.414 4.340 -0.000 0.000 0.194 176 R C 1.561 177.866 176.300 0.007 0.000 0.957 176 R CA 0.450 56.554 56.100 0.006 0.000 1.042 176 R CB 0.285 30.584 30.300 -0.002 0.000 1.004 176 R HN 0.369 nan 8.270 nan 0.000 0.509 177 E N 0.230 120.436 120.200 0.011 0.000 2.399 177 E HA 0.048 4.398 4.350 -0.000 0.000 0.205 177 E C -0.213 176.396 176.600 0.014 0.000 0.906 177 E CA -0.307 56.098 56.400 0.009 0.000 0.998 177 E CB 0.437 30.140 29.700 0.005 0.000 1.002 177 E HN -0.067 nan 8.360 nan 0.000 0.501 178 L N 3.003 124.242 121.223 0.027 0.000 2.499 178 L HA 0.014 4.354 4.340 -0.000 0.000 0.273 178 L C -0.051 176.825 176.870 0.009 0.000 1.195 178 L CA 0.182 55.038 54.840 0.026 0.000 0.882 178 L CB 0.383 42.474 42.059 0.053 0.000 1.133 178 L HN -0.125 nan 8.230 nan 0.000 0.483 179 D N 4.543 124.945 120.400 0.002 0.000 2.426 179 D HA -0.124 4.516 4.640 -0.000 0.000 0.261 179 D C 1.362 177.654 176.300 -0.014 0.000 1.245 179 D CA 0.448 54.445 54.000 -0.005 0.000 0.917 179 D CB 0.388 41.185 40.800 -0.006 0.000 1.123 179 D HN 0.712 nan 8.370 nan 0.000 0.508 180 I N 3.624 124.184 120.570 -0.016 0.000 2.657 180 I HA -0.291 3.879 4.170 -0.000 0.000 0.261 180 I C 1.823 177.923 176.117 -0.028 0.000 1.212 180 I CA 1.103 62.386 61.300 -0.027 0.000 1.453 180 I CB 0.212 38.197 38.000 -0.024 0.000 1.092 180 I HN 0.491 nan 8.210 nan 0.000 0.452 181 A N -0.542 122.266 122.820 -0.021 0.000 2.168 181 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 181 A C 1.498 179.067 177.584 -0.025 0.000 1.152 181 A CA 1.159 53.184 52.037 -0.020 0.000 0.716 181 A CB -0.299 18.691 19.000 -0.016 0.000 0.794 181 A HN 0.414 nan 8.150 nan 0.000 0.465 182 D N -0.142 120.240 120.400 -0.030 0.000 2.336 182 D HA 0.179 4.819 4.640 -0.000 0.000 0.228 182 D C -0.193 176.069 176.300 -0.064 0.000 1.120 182 D CA 0.240 54.218 54.000 -0.037 0.000 0.839 182 D CB 0.373 41.157 40.800 -0.025 0.000 0.932 182 D HN 0.138 nan 8.370 nan 0.000 0.509 183 V N 2.149 122.020 119.914 -0.072 0.000 2.465 183 V HA 0.204 4.324 4.120 -0.000 0.000 0.279 183 V C -2.041 174.010 176.094 -0.071 0.000 1.045 183 V CA -1.817 60.413 62.300 -0.115 0.000 0.938 183 V CB 1.424 33.170 31.823 -0.127 0.000 0.986 183 V HN -0.126 nan 8.190 nan 0.000 0.467 184 P HA 0.159 nan 4.420 nan 0.000 0.261 184 P C 0.968 178.267 177.300 -0.003 0.000 1.173 184 P CA 1.590 64.650 63.100 -0.067 0.000 0.760 184 P CB 0.467 32.097 31.700 -0.117 0.000 0.783 185 G N 2.816 111.590 108.800 -0.044 0.000 2.195 185 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.246 185 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.246 185 G C 0.071 174.956 174.900 -0.025 0.000 0.984 185 G CA -0.490 44.564 45.100 -0.077 0.000 0.633 185 G HN 0.482 nan 8.290 nan 0.000 0.525 186 I N 2.698 123.270 120.570 0.004 0.000 2.347 186 I HA 0.501 4.671 4.170 -0.000 0.000 0.283 186 I C 1.278 177.387 176.117 -0.013 0.000 1.058 186 I CA -0.319 60.984 61.300 0.006 0.000 1.202 186 I CB 0.073 38.082 38.000 0.015 0.000 1.386 186 I HN 0.155 nan 8.210 nan 0.000 0.475 187 G N 4.800 113.589 108.800 -0.018 0.000 2.525 187 G HA2 0.203 4.163 3.960 -0.000 0.000 0.287 187 G HA3 0.203 4.163 3.960 -0.000 0.000 0.287 187 G C 0.776 175.665 174.900 -0.017 0.000 1.350 187 G CA -0.476 44.612 45.100 -0.021 0.000 1.039 187 G HN 0.613 nan 8.290 nan 0.000 0.513 188 N N -0.790 117.900 118.700 -0.017 0.000 2.018 188 N HA -0.181 4.559 4.740 -0.000 0.000 0.196 188 N C 2.269 177.770 175.510 -0.015 0.000 1.043 188 N CA 1.261 54.301 53.050 -0.016 0.000 0.856 188 N CB -0.176 38.302 38.487 -0.015 0.000 1.042 188 N HN 0.410 nan 8.380 nan 0.000 0.423 189 I N 1.010 121.571 120.570 -0.016 0.000 2.194 189 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 189 I C 2.188 178.295 176.117 -0.017 0.000 1.093 189 I CA 1.260 62.550 61.300 -0.017 0.000 1.355 189 I CB -0.486 37.503 38.000 -0.018 0.000 1.046 189 I HN 0.243 nan 8.210 nan 0.000 0.413 190 T N 0.401 114.945 114.554 -0.016 0.000 2.812 190 T HA -0.045 4.304 4.350 -0.000 0.000 0.264 190 T C 2.083 176.775 174.700 -0.013 0.000 1.042 190 T CA 1.170 63.262 62.100 -0.014 0.000 1.140 190 T CB -0.323 68.540 68.868 -0.009 0.000 0.870 190 T HN 0.457 nan 8.240 nan 0.000 0.445 191 A N 1.639 124.452 122.820 -0.012 0.000 1.908 191 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 191 A C 2.234 179.810 177.584 -0.013 0.000 1.181 191 A CA 1.987 54.016 52.037 -0.012 0.000 0.627 191 A CB -0.619 18.373 19.000 -0.013 0.000 0.818 191 A HN 0.419 nan 8.150 nan 0.000 0.445 192 E N 0.357 120.549 120.200 -0.014 0.000 2.031 192 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 192 E C 1.955 178.546 176.600 -0.015 0.000 0.994 192 E CA 1.883 58.275 56.400 -0.013 0.000 0.800 192 E CB -0.275 29.417 29.700 -0.013 0.000 0.752 192 E HN 0.622 nan 8.360 nan 0.000 0.447 193 K N -0.101 120.289 120.400 -0.017 0.000 2.103 193 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 193 K C 2.311 178.899 176.600 -0.020 0.000 1.048 193 K CA 1.427 57.702 56.287 -0.020 0.000 0.930 193 K CB -0.279 32.207 32.500 -0.023 0.000 0.716 193 K HN 0.191 nan 8.250 nan 0.000 0.444 194 L N 1.053 122.265 121.223 -0.019 0.000 2.056 194 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 194 L C 2.633 179.494 176.870 -0.015 0.000 1.078 194 L CA 1.191 56.020 54.840 -0.018 0.000 0.749 194 L CB -0.382 41.667 42.059 -0.016 0.000 0.901 194 L HN 0.183 nan 8.230 nan 0.000 0.433 195 K N 0.830 121.221 120.400 -0.014 0.000 2.020 195 K HA -0.245 4.075 4.320 -0.000 0.000 0.212 195 K C 2.078 178.671 176.600 -0.012 0.000 1.050 195 K CA 1.713 57.993 56.287 -0.012 0.000 0.929 195 K CB -0.016 32.478 32.500 -0.011 0.000 0.714 195 K HN 0.175 nan 8.250 nan 0.000 0.443 196 K N 0.278 120.671 120.400 -0.013 0.000 2.286 196 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 196 K C 1.513 178.105 176.600 -0.013 0.000 1.045 196 K CA 0.986 57.265 56.287 -0.013 0.000 0.935 196 K CB -0.052 32.440 32.500 -0.014 0.000 0.737 196 K HN 0.254 nan 8.250 nan 0.000 0.460 197 L N -0.139 121.075 121.223 -0.015 0.000 2.685 197 L HA 0.155 4.495 4.340 -0.000 0.000 0.233 197 L C 0.979 177.842 176.870 -0.011 0.000 1.173 197 L CA -0.049 54.782 54.840 -0.015 0.000 0.961 197 L CB 0.173 42.219 42.059 -0.021 0.000 1.217 197 L HN 0.340 nan 8.230 nan 0.000 0.478 198 G N 1.022 109.816 108.800 -0.010 0.000 2.175 198 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.265 198 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.265 198 G C 0.330 175.226 174.900 -0.007 0.000 0.979 198 G CA 0.115 45.210 45.100 -0.007 0.000 0.663 198 G HN 0.382 nan 8.290 nan 0.000 0.533 199 I N 1.327 121.891 120.570 -0.009 0.000 2.281 199 I HA 0.228 4.398 4.170 -0.000 0.000 0.293 199 I C 0.750 176.861 176.117 -0.010 0.000 1.085 199 I CA -0.445 60.850 61.300 -0.009 0.000 1.257 199 I CB 0.619 38.612 38.000 -0.011 0.000 1.430 199 I HN 0.041 nan 8.210 nan 0.000 0.489 200 N N 4.731 123.426 118.700 -0.008 0.000 2.227 200 N HA 0.136 4.876 4.740 -0.000 0.000 0.196 200 N C 0.051 175.557 175.510 -0.008 0.000 1.142 200 N CA 0.152 53.198 53.050 -0.008 0.000 0.887 200 N CB 0.949 39.432 38.487 -0.006 0.000 1.022 200 N HN 0.430 nan 8.380 nan 0.000 0.500 201 K N 0.520 120.916 120.400 -0.006 0.000 2.395 201 K HA 0.375 4.694 4.320 -0.000 0.000 0.247 201 K C 1.243 177.840 176.600 -0.007 0.000 0.973 201 K CA -0.670 55.615 56.287 -0.004 0.000 0.828 201 K CB 1.662 34.163 32.500 0.001 0.000 1.272 201 K HN -0.188 nan 8.250 nan 0.000 0.439 202 L N 0.773 121.993 121.223 -0.005 0.000 2.012 202 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 202 L C 2.304 179.173 176.870 -0.003 0.000 1.073 202 L CA 1.248 56.081 54.840 -0.013 0.000 0.748 202 L CB -0.361 41.698 42.059 -0.000 0.000 0.891 202 L HN 0.447 nan 8.230 nan 0.000 0.431 203 V N 0.223 120.140 119.914 0.006 0.000 2.453 203 V HA -0.325 3.795 4.120 -0.000 0.000 0.252 203 V C 1.950 178.048 176.094 0.007 0.000 1.068 203 V CA 2.233 64.538 62.300 0.008 0.000 1.070 203 V CB -0.454 31.373 31.823 0.007 0.000 0.664 203 V HN 0.498 nan 8.190 nan 0.000 0.461 204 D N 0.123 120.525 120.400 0.004 0.000 2.263 204 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 204 D C 2.254 178.559 176.300 0.008 0.000 0.971 204 D CA 1.833 55.836 54.000 0.004 0.000 0.867 204 D CB -0.396 40.404 40.800 -0.000 0.000 0.929 204 D HN 0.752 nan 8.370 nan 0.000 0.492 205 T N -1.287 113.272 114.554 0.009 0.000 2.962 205 T HA -0.031 4.319 4.350 -0.000 0.000 0.270 205 T C 2.203 176.928 174.700 0.041 0.000 1.088 205 T CA 0.372 62.484 62.100 0.020 0.000 1.127 205 T CB -0.352 68.526 68.868 0.017 0.000 0.883 205 T HN 0.151 nan 8.240 nan 0.000 0.493 206 L N 1.754 122.997 121.223 0.032 0.000 2.240 206 L HA 0.056 4.396 4.340 -0.000 0.000 0.211 206 L C 2.878 179.769 176.870 0.035 0.000 1.106 206 L CA 1.200 56.062 54.840 0.037 0.000 0.793 206 L CB -0.478 41.596 42.059 0.025 0.000 0.927 206 L HN 0.438 nan 8.230 nan 0.000 0.446 207 S N -0.995 114.721 115.700 0.027 0.000 2.558 207 S HA 0.127 4.597 4.470 -0.000 0.000 0.217 207 S C 0.680 175.296 174.600 0.027 0.000 0.975 207 S CA -0.291 57.923 58.200 0.023 0.000 0.912 207 S CB -0.101 63.107 63.200 0.014 0.000 0.776 207 S HN 0.279 nan 8.310 nan 0.000 0.526 208 I N 1.776 122.365 120.570 0.032 0.000 2.488 208 I HA 0.304 4.474 4.170 -0.000 0.000 0.299 208 I C 0.073 176.222 176.117 0.053 0.000 0.984 208 I CA -0.831 60.487 61.300 0.030 0.000 1.250 208 I CB 1.554 39.562 38.000 0.014 0.000 1.389 208 I HN 0.135 nan 8.210 nan 0.000 0.488 209 E N 5.154 125.382 120.200 0.046 0.000 2.415 209 E HA -0.092 4.258 4.350 -0.000 0.000 0.260 209 E C 0.233 176.891 176.600 0.097 0.000 1.016 209 E CA 0.072 56.516 56.400 0.073 0.000 0.924 209 E CB 0.573 30.302 29.700 0.048 0.000 0.961 209 E HN 0.571 nan 8.360 nan 0.000 0.459 210 F N 5.394 125.346 119.950 0.004 0.000 2.005 210 F HA -0.336 4.191 4.527 -0.000 0.000 0.297 210 F C 1.649 177.452 175.800 0.006 0.000 1.175 210 F CA 2.352 60.355 58.000 0.006 0.000 1.192 210 F CB -0.179 38.825 39.000 0.007 0.000 0.953 210 F HN 0.643 nan 8.300 nan 0.000 0.504 211 D N 0.134 120.587 120.400 0.087 0.000 2.276 211 D HA -0.284 4.356 4.640 -0.000 0.000 0.200 211 D C 2.163 178.392 176.300 -0.119 0.000 1.004 211 D CA 1.755 55.730 54.000 -0.042 0.000 0.898 211 D CB -0.421 40.429 40.800 0.084 0.000 0.906 211 D HN 0.425 nan 8.370 nan 0.000 0.457 212 K N 0.255 120.604 120.400 -0.084 0.000 2.116 212 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 212 K C 2.208 178.733 176.600 -0.125 0.000 1.052 212 K CA 0.242 56.483 56.287 -0.076 0.000 0.952 212 K CB -0.021 32.457 32.500 -0.037 0.000 0.729 212 K HN 0.003 nan 8.250 nan 0.000 0.446 213 L N 2.029 123.141 121.223 -0.185 0.000 2.027 213 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 213 L C 2.303 179.005 176.870 -0.279 0.000 1.074 213 L CA 1.849 56.563 54.840 -0.210 0.000 0.745 213 L CB -0.596 41.330 42.059 -0.222 0.000 0.898 213 L HN 0.085 nan 8.230 nan 0.000 0.433 214 K N -0.633 119.477 120.400 -0.484 0.000 2.020 214 K HA -0.175 4.145 4.320 -0.000 0.000 0.212 214 K C 1.938 178.415 176.600 -0.206 0.000 1.050 214 K CA 1.711 57.741 56.287 -0.428 0.000 0.929 214 K CB -0.831 31.329 32.500 -0.567 0.000 0.714 214 K HN 0.482 nan 8.250 nan 0.000 0.443 215 G N 0.676 109.379 108.800 -0.163 0.000 2.498 215 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 215 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 215 G C 1.270 176.123 174.900 -0.077 0.000 1.119 215 G CA 0.919 45.964 45.100 -0.093 0.000 0.766 215 G HN 0.338 nan 8.290 nan 0.000 0.552 216 M N 0.470 120.016 119.600 -0.090 0.000 2.412 216 M HA 0.302 4.782 4.480 -0.000 0.000 0.263 216 M C 2.102 178.367 176.300 -0.058 0.000 1.122 216 M CA 0.971 56.232 55.300 -0.066 0.000 1.179 216 M CB 0.001 32.563 32.600 -0.063 0.000 1.335 216 M HN 0.294 nan 8.290 nan 0.000 0.465 217 I N -2.735 117.793 120.570 -0.069 0.000 4.082 217 I HA 0.576 4.745 4.170 -0.000 0.000 0.337 217 I C 0.600 176.688 176.117 -0.049 0.000 1.352 217 I CA 0.059 61.330 61.300 -0.050 0.000 1.097 217 I CB -0.303 37.675 38.000 -0.038 0.000 1.048 217 I HN 0.336 nan 8.210 nan 0.000 0.393 218 G N 2.261 111.019 108.800 -0.070 0.000 2.675 218 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 218 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 218 G C 0.089 174.953 174.900 -0.060 0.000 1.215 218 G CA 0.112 45.179 45.100 -0.056 0.000 0.777 218 G HN 0.459 nan 8.290 nan 0.000 0.638 219 E N 0.629 120.810 120.200 -0.032 0.000 2.038 219 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 219 E C 2.858 179.508 176.600 0.084 0.000 1.000 219 E CA 2.312 58.729 56.400 0.028 0.000 0.803 219 E CB -0.236 29.517 29.700 0.087 0.000 0.750 219 E HN 1.242 nan 8.360 nan 0.000 0.448 220 A N 1.001 123.856 122.820 0.059 0.000 1.884 220 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 220 A C 2.138 179.787 177.584 0.107 0.000 1.197 220 A CA 2.274 54.352 52.037 0.068 0.000 0.637 220 A CB -0.590 18.420 19.000 0.017 0.000 0.827 220 A HN 0.174 nan 8.150 nan 0.000 0.450 221 K N -0.592 119.854 120.400 0.077 0.000 2.026 221 K HA 0.025 4.345 4.320 -0.000 0.000 0.208 221 K C 2.283 178.986 176.600 0.171 0.000 1.048 221 K CA 1.269 57.639 56.287 0.139 0.000 0.929 221 K CB -0.434 32.107 32.500 0.068 0.000 0.713 221 K HN 0.446 nan 8.250 nan 0.000 0.439 222 A N 1.436 124.301 122.820 0.076 0.000 1.873 222 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 222 A C 1.903 179.609 177.584 0.203 0.000 1.193 222 A CA 2.082 54.150 52.037 0.051 0.000 0.629 222 A CB -0.506 18.387 19.000 -0.179 0.000 0.826 222 A HN 0.247 nan 8.150 nan 0.000 0.447 223 K N -1.880 118.690 120.400 0.283 0.000 2.057 223 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 223 K C 2.025 178.761 176.600 0.226 0.000 1.049 223 K CA 1.704 58.161 56.287 0.284 0.000 0.931 223 K CB -0.455 32.191 32.500 0.244 0.000 0.714 223 K HN 0.619 nan 8.250 nan 0.000 0.440 224 Y N 2.081 122.442 120.300 0.102 0.000 2.081 224 Y HA -0.251 4.299 4.550 -0.000 0.000 0.280 224 Y C 1.826 177.762 175.900 0.060 0.000 1.163 224 Y CA 1.497 59.650 58.100 0.088 0.000 1.135 224 Y CB -0.513 37.975 38.460 0.046 0.000 0.970 224 Y HN -0.067 nan 8.280 nan 0.000 0.498 225 L N -0.436 120.702 121.223 -0.141 0.000 2.056 225 L HA -0.227 4.113 4.340 -0.000 0.000 0.207 225 L C 2.577 179.377 176.870 -0.118 0.000 1.078 225 L CA 1.535 56.223 54.840 -0.253 0.000 0.749 225 L CB -0.608 41.396 42.059 -0.092 0.000 0.901 225 L HN 0.277 nan 8.230 nan 0.000 0.433 226 I N -0.094 120.481 120.570 0.008 0.000 2.208 226 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 226 I C 2.827 178.959 176.117 0.025 0.000 1.097 226 I CA 1.705 63.032 61.300 0.045 0.000 1.363 226 I CB -0.363 37.710 38.000 0.123 0.000 1.051 226 I HN 0.383 nan 8.210 nan 0.000 0.413 227 S N 1.080 116.803 115.700 0.037 0.000 2.399 227 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 227 S C 1.968 176.602 174.600 0.055 0.000 1.022 227 S CA 0.999 59.237 58.200 0.064 0.000 0.983 227 S CB -0.719 62.557 63.200 0.125 0.000 0.803 227 S HN 0.429 nan 8.310 nan 0.000 0.480 228 L N 0.946 122.142 121.223 -0.044 0.000 2.072 228 L HA 0.093 4.433 4.340 -0.000 0.000 0.205 228 L C 3.183 180.071 176.870 0.029 0.000 1.079 228 L CA 1.022 55.833 54.840 -0.049 0.000 0.752 228 L CB -0.754 41.126 42.059 -0.299 0.000 0.906 228 L HN 0.473 nan 8.230 nan 0.000 0.436 229 A N 0.038 122.855 122.820 -0.005 0.000 1.972 229 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 229 A C 2.252 179.853 177.584 0.027 0.000 1.169 229 A CA 1.294 53.341 52.037 0.017 0.000 0.635 229 A CB -0.391 18.612 19.000 0.006 0.000 0.810 229 A HN 0.336 nan 8.150 nan 0.000 0.446 230 R N -1.039 119.480 120.500 0.031 0.000 2.310 230 R HA 0.015 4.355 4.340 -0.000 0.000 0.202 230 R C -0.060 176.263 176.300 0.039 0.000 0.933 230 R CA 0.531 56.648 56.100 0.029 0.000 1.054 230 R CB 0.055 30.371 30.300 0.027 0.000 0.985 230 R HN 0.457 nan 8.270 nan 0.000 0.489 231 D N 1.366 121.803 120.400 0.063 0.000 2.716 231 D HA -0.174 4.466 4.640 -0.000 0.000 0.239 231 D C -0.444 175.909 176.300 0.088 0.000 1.125 231 D CA 0.900 54.949 54.000 0.081 0.000 0.681 231 D CB -0.912 39.905 40.800 0.030 0.000 1.070 231 D HN 0.460 nan 8.370 nan 0.000 0.432 232 E N -0.492 119.771 120.200 0.105 0.000 2.660 232 E HA 0.031 4.381 4.350 -0.000 0.000 0.216 232 E C -0.093 176.574 176.600 0.112 0.000 0.986 232 E CA -0.467 55.984 56.400 0.085 0.000 1.037 232 E CB 0.550 30.280 29.700 0.050 0.000 1.041 232 E HN 0.401 nan 8.360 nan 0.000 0.480 233 Y N 1.774 122.097 120.300 0.038 0.000 2.486 233 Y HA 0.143 4.693 4.550 -0.000 0.000 0.348 233 Y C 0.094 176.023 175.900 0.049 0.000 1.000 233 Y CA 0.492 58.616 58.100 0.040 0.000 1.253 233 Y CB 0.202 38.681 38.460 0.032 0.000 1.140 233 Y HN -0.116 nan 8.280 nan 0.000 0.526 234 N N 4.854 123.387 118.700 -0.279 0.000 2.622 234 N HA 0.024 4.764 4.740 -0.000 0.000 0.304 234 N C -1.056 174.262 175.510 -0.319 0.000 1.844 234 N CA -0.231 52.712 53.050 -0.177 0.000 0.886 234 N CB 0.268 38.717 38.487 -0.062 0.000 1.366 234 N HN 0.632 nan 8.380 nan 0.000 0.491 235 E N 2.410 122.196 120.200 -0.690 0.000 2.415 235 E HA 0.094 4.444 4.350 -0.000 0.000 0.263 235 E C -2.134 174.329 176.600 -0.228 0.000 0.995 235 E CA -1.016 55.086 56.400 -0.497 0.000 0.915 235 E CB 1.017 30.322 29.700 -0.659 0.000 0.951 235 E HN 0.404 nan 8.360 nan 0.000 0.449 236 P HA 0.163 nan 4.420 nan 0.000 0.274 236 P C -0.215 177.049 177.300 -0.061 0.000 1.231 236 P CA -0.507 62.549 63.100 -0.073 0.000 0.790 236 P CB 0.697 32.365 31.700 -0.053 0.000 0.951 237 I N 2.971 123.529 120.570 -0.020 0.000 2.389 237 I HA 0.098 4.268 4.170 -0.000 0.000 0.295 237 I C 1.429 177.553 176.117 0.012 0.000 1.117 237 I CA 0.281 61.582 61.300 0.002 0.000 1.317 237 I CB -0.590 37.450 38.000 0.068 0.000 1.431 237 I HN 0.260 nan 8.210 nan 0.000 0.521 238 R N 3.218 123.718 120.500 -0.000 0.000 2.532 238 R HA 0.593 4.933 4.340 -0.000 0.000 0.295 238 R C -0.461 175.856 176.300 0.029 0.000 0.968 238 R CA -0.715 55.391 56.100 0.010 0.000 0.916 238 R CB 0.551 30.847 30.300 -0.007 0.000 1.124 238 R HN 0.300 nan 8.270 nan 0.000 0.463 239 T N 2.612 117.186 114.554 0.033 0.000 2.902 239 T HA 0.050 4.400 4.350 -0.000 0.000 0.301 239 T C 0.151 174.874 174.700 0.038 0.000 1.012 239 T CA 0.124 62.249 62.100 0.042 0.000 1.151 239 T CB 0.320 69.210 68.868 0.037 0.000 0.946 239 T HN 0.357 nan 8.240 nan 0.000 0.542 240 R N 2.298 122.826 120.500 0.047 0.000 2.368 240 R HA 0.554 4.894 4.340 -0.000 0.000 0.302 240 R C -1.121 175.207 176.300 0.047 0.000 1.002 240 R CA -0.540 55.586 56.100 0.044 0.000 0.929 240 R CB 0.742 31.073 30.300 0.051 0.000 1.073 240 R HN 0.410 nan 8.270 nan 0.000 0.464 241 V N 4.354 124.298 119.914 0.049 0.000 2.513 241 V HA 0.393 4.512 4.120 -0.000 0.000 0.299 241 V C 0.279 176.425 176.094 0.087 0.000 1.035 241 V CA -0.913 61.426 62.300 0.065 0.000 0.889 241 V CB 1.583 33.447 31.823 0.068 0.000 0.988 241 V HN 0.754 nan 8.190 nan 0.000 0.440 242 R N 2.427 122.998 120.500 0.117 0.000 2.537 242 R HA 0.183 4.523 4.340 -0.000 0.000 0.280 242 R C 0.719 177.169 176.300 0.250 0.000 1.058 242 R CA 0.286 56.486 56.100 0.167 0.000 1.057 242 R CB 0.491 30.894 30.300 0.171 0.000 0.973 242 R HN 0.691 nan 8.270 nan 0.000 0.438 243 K N 0.498 120.987 120.400 0.148 0.000 2.391 243 K HA 0.101 4.421 4.320 -0.000 0.000 0.197 243 K C -0.238 176.247 176.600 -0.191 0.000 1.087 243 K CA 0.205 56.479 56.287 -0.022 0.000 1.012 243 K CB 0.970 33.435 32.500 -0.058 0.000 0.925 243 K HN 0.662 nan 8.250 nan 0.000 0.547 244 S N 0.153 115.879 115.700 0.043 0.000 2.570 244 S HA 0.638 5.108 4.470 -0.000 0.000 0.270 244 S C -0.940 173.818 174.600 0.264 0.000 1.149 244 S CA -0.944 57.300 58.200 0.073 0.000 0.837 244 S CB 1.752 64.927 63.200 -0.041 0.000 1.124 244 S HN 0.057 nan 8.310 nan 0.000 0.465 245 I N 0.880 121.645 120.570 0.325 0.000 2.610 245 I HA 0.714 4.884 4.170 -0.000 0.000 0.289 245 I C 0.159 176.439 176.117 0.271 0.000 1.163 245 I CA -0.390 61.070 61.300 0.265 0.000 1.044 245 I CB 2.138 40.282 38.000 0.240 0.000 1.251 245 I HN 1.096 nan 8.210 nan 0.000 0.424 246 G N 4.009 112.923 108.800 0.189 0.000 2.619 246 G HA2 0.783 4.743 3.960 -0.000 0.000 0.305 246 G HA3 0.783 4.743 3.960 -0.000 0.000 0.305 246 G C -2.046 172.942 174.900 0.147 0.000 1.330 246 G CA -0.684 44.524 45.100 0.181 0.000 0.789 246 G HN 0.521 nan 8.290 nan 0.000 0.487 247 R N -0.840 119.738 120.500 0.131 0.000 2.584 247 R HA 0.698 5.038 4.340 -0.000 0.000 0.276 247 R C -1.817 174.532 176.300 0.082 0.000 1.046 247 R CA -0.585 55.585 56.100 0.115 0.000 0.906 247 R CB 1.371 31.760 30.300 0.149 0.000 1.215 247 R HN 0.486 nan 8.270 nan 0.000 0.449 248 I N 5.337 125.945 120.570 0.064 0.000 2.498 248 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 248 I C -0.647 175.493 176.117 0.039 0.000 1.032 248 I CA -1.168 60.155 61.300 0.040 0.000 1.073 248 I CB 2.166 40.179 38.000 0.020 0.000 1.251 248 I HN 0.570 nan 8.210 nan 0.000 0.426 249 V N 1.705 121.635 119.914 0.028 0.000 2.735 249 V HA 0.581 4.701 4.120 -0.000 0.000 0.310 249 V C -0.140 175.916 176.094 -0.063 0.000 1.061 249 V CA -0.464 61.847 62.300 0.019 0.000 0.913 249 V CB 1.613 33.489 31.823 0.088 0.000 1.005 249 V HN 0.662 nan 8.190 nan 0.000 0.428 250 T N 6.077 120.584 114.554 -0.079 0.000 2.869 250 T HA 0.519 4.869 4.350 -0.000 0.000 0.295 250 T C 0.083 174.611 174.700 -0.287 0.000 0.987 250 T CA -0.095 61.917 62.100 -0.146 0.000 1.109 250 T CB 0.643 69.455 68.868 -0.094 0.000 0.932 250 T HN 0.710 nan 8.240 nan 0.000 0.518 251 M N 2.573 121.906 119.600 -0.445 0.000 2.342 251 M HA 0.311 4.791 4.480 -0.000 0.000 0.332 251 M C 1.623 177.732 176.300 -0.319 0.000 1.166 251 M CA -0.819 54.005 55.300 -0.793 0.000 1.086 251 M CB 1.039 33.092 32.600 -0.912 0.000 1.541 251 M HN 0.481 nan 8.290 nan 0.000 0.462 252 K N 2.235 122.548 120.400 -0.144 0.000 2.059 252 K HA -0.170 4.150 4.320 -0.000 0.000 0.212 252 K C 0.113 176.722 176.600 0.015 0.000 1.050 252 K CA 1.829 58.139 56.287 0.037 0.000 0.927 252 K CB 0.157 32.755 32.500 0.164 0.000 0.714 252 K HN 0.727 nan 8.250 nan 0.000 0.447 253 R N -0.509 119.989 120.500 -0.004 0.000 2.584 253 R HA 0.405 4.745 4.340 -0.000 0.000 0.276 253 R C -1.279 175.008 176.300 -0.021 0.000 1.046 253 R CA -0.838 55.267 56.100 0.008 0.000 0.906 253 R CB 0.445 30.771 30.300 0.043 0.000 1.215 253 R HN -0.122 nan 8.270 nan 0.000 0.449 254 N N 0.944 119.632 118.700 -0.020 0.000 2.265 254 N HA 0.210 4.950 4.740 -0.000 0.000 0.231 254 N C -0.632 174.872 175.510 -0.010 0.000 1.266 254 N CA 0.862 53.897 53.050 -0.026 0.000 0.862 254 N CB 0.565 39.044 38.487 -0.013 0.000 1.100 254 N HN 0.724 nan 8.380 nan 0.000 0.439 255 S N -0.681 115.011 115.700 -0.013 0.000 2.686 255 S HA 0.441 4.911 4.470 -0.000 0.000 0.273 255 S C -1.360 173.238 174.600 -0.003 0.000 1.060 255 S CA -0.934 57.267 58.200 0.002 0.000 0.845 255 S CB 0.583 63.795 63.200 0.020 0.000 1.086 255 S HN 0.705 nan 8.310 nan 0.000 0.461 256 R N 1.683 122.185 120.500 0.003 0.000 2.592 256 R HA 0.326 4.666 4.340 -0.000 0.000 0.439 256 R C -0.119 176.183 176.300 0.003 0.000 0.995 256 R CA -0.567 55.533 56.100 -0.000 0.000 1.141 256 R CB -0.236 30.062 30.300 -0.002 0.000 1.495 256 R HN 0.483 nan 8.270 nan 0.000 0.579 257 N N 2.154 120.860 118.700 0.009 0.000 2.437 257 N HA 0.015 4.755 4.740 -0.000 0.000 0.243 257 N C 0.793 176.307 175.510 0.007 0.000 1.041 257 N CA -0.187 52.869 53.050 0.011 0.000 0.940 257 N CB 1.257 39.754 38.487 0.017 0.000 1.133 257 N HN 0.119 nan 8.380 nan 0.000 0.506 258 L N 4.287 125.510 121.223 -0.000 0.000 2.103 258 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 258 L C 1.902 178.757 176.870 -0.025 0.000 1.080 258 L CA 1.879 56.711 54.840 -0.013 0.000 0.764 258 L CB -0.194 41.863 42.059 -0.004 0.000 0.890 258 L HN 0.594 nan 8.230 nan 0.000 0.435 259 E N -0.709 119.488 120.200 -0.005 0.000 2.285 259 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 259 E C 2.059 178.652 176.600 -0.011 0.000 0.997 259 E CA 0.805 57.203 56.400 -0.004 0.000 0.845 259 E CB 0.001 29.710 29.700 0.015 0.000 0.782 259 E HN 0.673 nan 8.360 nan 0.000 0.491 260 E N 0.215 120.420 120.200 0.009 0.000 2.216 260 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 260 E C 1.961 178.606 176.600 0.075 0.000 0.988 260 E CA 0.302 56.725 56.400 0.038 0.000 0.834 260 E CB 0.195 29.931 29.700 0.061 0.000 0.772 260 E HN 0.202 nan 8.360 nan 0.000 0.479 261 I N 0.429 121.029 120.570 0.050 0.000 2.400 261 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 261 I C 2.239 178.319 176.117 -0.062 0.000 1.109 261 I CA 0.423 61.779 61.300 0.093 0.000 1.425 261 I CB -0.161 37.851 38.000 0.020 0.000 1.094 261 I HN -0.048 nan 8.210 nan 0.000 0.425 262 K N 0.882 121.139 120.400 -0.238 0.000 2.117 262 K HA -0.248 4.072 4.320 -0.000 0.000 0.215 262 K C -0.437 175.764 176.600 -0.666 0.000 1.053 262 K CA 2.259 58.166 56.287 -0.634 0.000 0.935 262 K CB -1.485 30.694 32.500 -0.534 0.000 0.719 262 K HN 0.278 nan 8.250 nan 0.000 0.460 263 P HA -0.164 nan 4.420 nan 0.000 0.215 263 P C 0.996 178.174 177.300 -0.204 0.000 1.157 263 P CA 1.360 64.334 63.100 -0.209 0.000 0.868 263 P CB -0.066 31.440 31.700 -0.323 0.000 0.788 264 Y N -1.038 119.215 120.300 -0.078 0.000 2.145 264 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 264 Y C 2.328 178.187 175.900 -0.069 0.000 1.145 264 Y CA 0.852 58.923 58.100 -0.049 0.000 1.148 264 Y CB -1.531 36.899 38.460 -0.050 0.000 0.981 264 Y HN -0.136 nan 8.280 nan 0.000 0.507 265 L N -0.969 120.240 121.223 -0.024 0.000 1.989 265 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 265 L C 2.042 178.890 176.870 -0.038 0.000 1.071 265 L CA 1.793 56.571 54.840 -0.104 0.000 0.749 265 L CB -0.943 40.943 42.059 -0.288 0.000 0.890 265 L HN 0.062 nan 8.230 nan 0.000 0.431 266 F N 0.037 119.922 119.950 -0.109 0.000 2.171 266 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 266 F C 2.788 178.536 175.800 -0.086 0.000 1.090 266 F CA 1.501 59.355 58.000 -0.244 0.000 1.293 266 F CB -1.164 37.760 39.000 -0.126 0.000 1.013 266 F HN 0.155 nan 8.300 nan 0.000 0.486 267 R N 0.507 121.114 120.500 0.180 0.000 2.083 267 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 267 R C 2.358 178.749 176.300 0.151 0.000 1.137 267 R CA 1.505 57.692 56.100 0.145 0.000 0.951 267 R CB -0.510 29.855 30.300 0.109 0.000 0.851 267 R HN 0.221 nan 8.270 nan 0.000 0.434 268 A N 0.954 123.860 122.820 0.143 0.000 1.940 268 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 268 A C 2.150 179.865 177.584 0.218 0.000 1.176 268 A CA 1.466 53.597 52.037 0.156 0.000 0.631 268 A CB -0.486 18.585 19.000 0.118 0.000 0.814 268 A HN 0.382 nan 8.150 nan 0.000 0.446 269 I N -0.678 120.017 120.570 0.209 0.000 2.202 269 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 269 I C 2.544 178.876 176.117 0.359 0.000 1.091 269 I CA 1.190 62.688 61.300 0.330 0.000 1.368 269 I CB -0.434 37.626 38.000 0.101 0.000 1.058 269 I HN 0.300 nan 8.210 nan 0.000 0.410 270 E N 1.023 121.371 120.200 0.247 0.000 2.038 270 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 270 E C 2.053 178.818 176.600 0.276 0.000 1.000 270 E CA 1.450 58.002 56.400 0.252 0.000 0.803 270 E CB -0.285 29.530 29.700 0.192 0.000 0.750 270 E HN 0.534 nan 8.360 nan 0.000 0.448 271 E N 0.349 120.692 120.200 0.239 0.000 2.160 271 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 271 E C 2.203 178.984 176.600 0.302 0.000 0.991 271 E CA 1.008 57.559 56.400 0.250 0.000 0.810 271 E CB 0.029 29.844 29.700 0.192 0.000 0.742 271 E HN 0.031 nan 8.360 nan 0.000 0.466 272 S N -0.139 115.754 115.700 0.321 0.000 2.355 272 S HA -0.134 4.336 4.470 -0.000 0.000 0.222 272 S C 1.686 176.393 174.600 0.178 0.000 1.031 272 S CA 0.852 59.247 58.200 0.324 0.000 0.993 272 S CB -0.299 63.247 63.200 0.577 0.000 0.859 272 S HN 0.328 nan 8.310 nan 0.000 0.453 273 Y N 0.035 120.378 120.300 0.073 0.000 2.224 273 Y HA -0.212 4.338 4.550 -0.000 0.000 0.289 273 Y C 2.348 178.263 175.900 0.025 0.000 1.146 273 Y CA 1.737 59.810 58.100 -0.046 0.000 1.182 273 Y CB -0.365 38.077 38.460 -0.029 0.000 0.983 273 Y HN 0.363 nan 8.280 nan 0.000 0.524 274 Y N 1.051 121.419 120.300 0.113 0.000 2.181 274 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 274 Y C 2.065 177.966 175.900 0.002 0.000 1.146 274 Y CA 1.607 59.739 58.100 0.053 0.000 1.164 274 Y CB -0.378 38.121 38.460 0.065 0.000 0.982 274 Y HN -0.080 nan 8.280 nan 0.000 0.515 275 K N 0.004 120.337 120.400 -0.112 0.000 2.211 275 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 275 K C 2.097 178.557 176.600 -0.234 0.000 1.050 275 K CA 1.190 57.346 56.287 -0.218 0.000 0.945 275 K CB -0.248 32.237 32.500 -0.024 0.000 0.732 275 K HN 0.377 nan 8.250 nan 0.000 0.451 276 L N 0.953 122.031 121.223 -0.240 0.000 1.970 276 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 276 L C 0.261 176.928 176.870 -0.338 0.000 1.071 276 L CA 1.010 55.638 54.840 -0.353 0.000 0.751 276 L CB -0.637 41.101 42.059 -0.536 0.000 0.889 276 L HN 0.367 nan 8.230 nan 0.000 0.432 277 D N 0.004 120.238 120.400 -0.277 0.000 4.066 277 D HA -0.245 4.395 4.640 -0.000 0.000 0.224 277 D C 0.566 176.744 176.300 -0.203 0.000 1.024 277 D CA 0.691 54.561 54.000 -0.216 0.000 1.202 277 D CB 0.157 40.810 40.800 -0.244 0.000 0.747 277 D HN 0.309 nan 8.370 nan 0.000 0.377 278 K N 0.249 120.555 120.400 -0.157 0.000 3.495 278 K HA -0.270 4.050 4.320 -0.000 0.000 0.288 278 K C 0.537 177.032 176.600 -0.174 0.000 0.908 278 K CA 1.736 57.943 56.287 -0.134 0.000 1.231 278 K CB -1.415 31.017 32.500 -0.113 0.000 1.399 278 K HN 0.721 nan 8.250 nan 0.000 0.465 279 R N 1.276 121.606 120.500 -0.282 0.000 2.298 279 R HA 0.275 4.615 4.340 -0.000 0.000 0.310 279 R C 0.241 176.353 176.300 -0.313 0.000 1.068 279 R CA -0.328 55.542 56.100 -0.384 0.000 0.957 279 R CB 0.473 30.309 30.300 -0.773 0.000 1.003 279 R HN -0.007 nan 8.270 nan 0.000 0.454 280 I N 6.166 126.655 120.570 -0.134 0.000 2.339 280 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 280 I C -2.037 174.166 176.117 0.143 0.000 0.994 280 I CA -3.143 58.136 61.300 -0.036 0.000 1.191 280 I CB 1.231 39.239 38.000 0.013 0.000 1.343 280 I HN 0.386 nan 8.210 nan 0.000 0.458 281 P HA 0.374 nan 4.420 nan 0.000 0.290 281 P C -0.281 177.146 177.300 0.211 0.000 1.275 281 P CA -0.552 62.749 63.100 0.336 0.000 0.841 281 P CB 2.084 34.016 31.700 0.387 0.000 1.042 282 K N 0.584 121.096 120.400 0.187 0.000 2.367 282 K HA 0.347 4.667 4.320 -0.000 0.000 0.195 282 K C 0.661 177.400 176.600 0.233 0.000 1.060 282 K CA 0.065 56.443 56.287 0.152 0.000 1.022 282 K CB 0.880 33.441 32.500 0.101 0.000 0.894 282 K HN 0.517 nan 8.250 nan 0.000 0.540 283 A N 1.513 124.468 122.820 0.226 0.000 2.374 283 A HA 0.715 5.035 4.320 -0.000 0.000 0.317 283 A C -1.267 176.498 177.584 0.301 0.000 1.094 283 A CA -0.661 51.517 52.037 0.234 0.000 0.765 283 A CB 1.239 20.339 19.000 0.167 0.000 1.268 283 A HN 0.206 nan 8.150 nan 0.000 0.438 284 I N 0.826 121.529 120.570 0.222 0.000 2.656 284 I HA 0.595 4.765 4.170 -0.000 0.000 0.292 284 I C -1.695 174.384 176.117 -0.062 0.000 1.144 284 I CA -0.516 60.840 61.300 0.093 0.000 1.038 284 I CB 1.928 40.026 38.000 0.163 0.000 1.244 284 I HN 0.862 nan 8.210 nan 0.000 0.420 285 H N 4.788 123.747 119.070 -0.185 0.000 2.679 285 H HA 0.575 5.131 4.556 -0.000 0.000 0.360 285 H C -1.080 174.162 175.328 -0.143 0.000 1.105 285 H CA -0.423 55.550 56.048 -0.125 0.000 1.196 285 H CB 2.396 32.096 29.762 -0.104 0.000 1.636 285 H HN 0.218 nan 8.280 nan 0.000 0.531 286 V N 3.917 123.831 119.914 -0.001 0.000 2.398 286 V HA 0.377 4.497 4.120 -0.000 0.000 0.286 286 V C -0.424 175.674 176.094 0.006 0.000 1.026 286 V CA -0.661 61.629 62.300 -0.017 0.000 0.868 286 V CB 1.603 33.412 31.823 -0.023 0.000 0.982 286 V HN 0.495 nan 8.190 nan 0.000 0.443 287 V N 3.917 123.830 119.914 -0.003 0.000 2.495 287 V HA 0.869 4.989 4.120 -0.000 0.000 0.298 287 V C 0.158 176.245 176.094 -0.012 0.000 1.031 287 V CA -0.493 61.806 62.300 -0.001 0.000 0.871 287 V CB 1.748 33.568 31.823 -0.004 0.000 0.988 287 V HN 0.987 nan 8.190 nan 0.000 0.432 288 A N 4.117 126.929 122.820 -0.013 0.000 2.371 288 A HA 0.852 5.172 4.320 -0.000 0.000 0.311 288 A C -0.969 176.602 177.584 -0.021 0.000 1.068 288 A CA -0.570 51.455 52.037 -0.021 0.000 0.744 288 A CB 1.813 20.800 19.000 -0.021 0.000 1.239 288 A HN 0.644 nan 8.150 nan 0.000 0.435 289 V N 3.143 123.040 119.914 -0.028 0.000 2.350 289 V HA 0.417 4.537 4.120 -0.000 0.000 0.276 289 V C 0.909 176.986 176.094 -0.029 0.000 1.028 289 V CA -0.051 62.233 62.300 -0.026 0.000 0.860 289 V CB 1.042 32.847 31.823 -0.030 0.000 0.990 289 V HN 1.090 nan 8.190 nan 0.000 0.453 290 T N 1.155 115.696 114.554 -0.022 0.000 2.766 290 T HA 0.169 4.519 4.350 -0.000 0.000 0.295 290 T C 1.280 175.968 174.700 -0.019 0.000 1.024 290 T CA 0.047 62.135 62.100 -0.020 0.000 1.018 290 T CB 0.752 69.612 68.868 -0.014 0.000 1.002 290 T HN 0.821 nan 8.240 nan 0.000 0.532 291 E N 0.896 121.087 120.200 -0.016 0.000 2.171 291 E HA -0.226 4.123 4.350 -0.000 0.000 0.197 291 E C 0.999 177.595 176.600 -0.007 0.000 0.997 291 E CA 1.533 57.926 56.400 -0.011 0.000 0.810 291 E CB -0.416 29.279 29.700 -0.008 0.000 0.738 291 E HN 0.864 nan 8.360 nan 0.000 0.467 292 D N 1.634 122.030 120.400 -0.007 0.000 2.434 292 D HA 0.006 4.646 4.640 -0.000 0.000 0.232 292 D C 0.751 177.047 176.300 -0.007 0.000 1.166 292 D CA -0.158 53.839 54.000 -0.006 0.000 0.830 292 D CB -0.147 40.649 40.800 -0.005 0.000 0.960 292 D HN 0.317 nan 8.370 nan 0.000 0.497 293 L N -0.800 120.417 121.223 -0.009 0.000 4.367 293 L HA -0.272 4.068 4.340 -0.000 0.000 0.424 293 L C 0.111 176.975 176.870 -0.011 0.000 1.152 293 L CA 0.604 55.437 54.840 -0.011 0.000 0.974 293 L CB -2.052 40.003 42.059 -0.008 0.000 2.012 293 L HN 0.141 nan 8.230 nan 0.000 0.922 294 D N 0.167 120.560 120.400 -0.011 0.000 2.358 294 D HA 0.589 5.229 4.640 -0.000 0.000 0.244 294 D C 0.181 176.473 176.300 -0.012 0.000 1.163 294 D CA -0.165 53.829 54.000 -0.011 0.000 0.945 294 D CB 0.768 41.562 40.800 -0.010 0.000 1.152 294 D HN 0.154 nan 8.370 nan 0.000 0.451 295 I N 1.841 122.404 120.570 -0.012 0.000 2.404 295 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 295 I C -0.811 175.301 176.117 -0.009 0.000 0.992 295 I CA -0.905 60.388 61.300 -0.012 0.000 1.149 295 I CB 1.764 39.756 38.000 -0.012 0.000 1.315 295 I HN 0.043 nan 8.210 nan 0.000 0.446 296 V N 4.762 124.671 119.914 -0.008 0.000 2.638 296 V HA 0.550 4.670 4.120 -0.000 0.000 0.306 296 V C -0.261 175.834 176.094 0.002 0.000 1.052 296 V CA -0.430 61.867 62.300 -0.004 0.000 0.885 296 V CB 2.096 33.915 31.823 -0.007 0.000 0.999 296 V HN 0.883 nan 8.190 nan 0.000 0.424 297 S N 5.383 121.091 115.700 0.013 0.000 2.570 297 S HA 0.891 5.361 4.470 -0.000 0.000 0.286 297 S C -1.107 173.509 174.600 0.026 0.000 1.099 297 S CA -1.033 57.186 58.200 0.032 0.000 0.913 297 S CB 2.816 66.058 63.200 0.070 0.000 1.085 297 S HN 0.568 nan 8.310 nan 0.000 0.480 298 R N 0.655 121.159 120.500 0.007 0.000 2.522 298 R HA 0.672 5.012 4.340 -0.000 0.000 0.283 298 R C -0.203 176.006 176.300 -0.152 0.000 1.074 298 R CA -0.349 55.720 56.100 -0.051 0.000 0.925 298 R CB 1.681 31.955 30.300 -0.044 0.000 1.205 298 R HN 1.041 nan 8.270 nan 0.000 0.436 299 G N 0.841 109.446 108.800 -0.326 0.000 3.015 299 G HA2 0.767 4.727 3.960 -0.000 0.000 0.281 299 G HA3 0.767 4.727 3.960 -0.000 0.000 0.281 299 G C -1.308 173.350 174.900 -0.403 0.000 1.386 299 G CA -0.549 44.180 45.100 -0.617 0.000 0.959 299 G HN 0.373 nan 8.290 nan 0.000 0.522 300 R N -1.108 119.177 120.500 -0.359 0.000 2.643 300 R HA 0.598 4.938 4.340 -0.000 0.000 0.269 300 R C -1.495 174.665 176.300 -0.233 0.000 1.037 300 R CA -0.464 55.463 56.100 -0.289 0.000 0.894 300 R CB 1.940 32.051 30.300 -0.314 0.000 1.238 300 R HN 0.584 nan 8.270 nan 0.000 0.459 301 T N 2.965 117.345 114.554 -0.289 0.000 2.856 301 T HA 0.592 4.942 4.350 -0.000 0.000 0.283 301 T C -1.107 173.402 174.700 -0.318 0.000 1.008 301 T CA -0.311 61.702 62.100 -0.145 0.000 0.997 301 T CB 0.748 69.578 68.868 -0.064 0.000 0.992 301 T HN 0.267 nan 8.240 nan 0.000 0.454 302 F N 2.344 122.234 119.950 -0.099 0.000 2.556 302 F HA 0.449 4.976 4.527 -0.000 0.000 0.327 302 F C -1.469 174.242 175.800 -0.148 0.000 1.059 302 F CA -2.447 55.440 58.000 -0.188 0.000 0.953 302 F CB 1.529 40.207 39.000 -0.537 0.000 1.227 302 F HN 0.324 nan 8.300 nan 0.000 0.478 303 P HA -0.022 nan 4.420 nan 0.000 0.245 303 P C -0.512 176.916 177.300 0.212 0.000 1.212 303 P CA 1.082 64.285 63.100 0.170 0.000 0.774 303 P CB -0.069 31.751 31.700 0.200 0.000 0.999 304 H N -2.670 116.508 119.070 0.179 0.000 2.959 304 H HA 0.584 5.140 4.556 -0.000 0.000 0.296 304 H C -0.197 175.195 175.328 0.107 0.000 1.421 304 H CA -0.906 55.212 56.048 0.116 0.000 1.206 304 H CB 0.417 30.229 29.762 0.083 0.000 1.891 304 H HN -0.158 nan 8.280 nan 0.000 0.573 305 G N 0.032 108.926 108.800 0.157 0.000 2.572 305 G HA2 0.437 4.397 3.960 -0.000 0.000 0.261 305 G HA3 0.437 4.397 3.960 -0.000 0.000 0.261 305 G C -0.266 174.653 174.900 0.033 0.000 1.197 305 G CA -0.737 44.410 45.100 0.079 0.000 0.870 305 G HN 0.497 nan 8.290 nan 0.000 0.548 306 I N 1.457 122.028 120.570 0.001 0.000 2.330 306 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 306 I C 0.775 176.948 176.117 0.092 0.000 1.001 306 I CA -0.519 60.758 61.300 -0.039 0.000 1.193 306 I CB 1.519 39.525 38.000 0.010 0.000 1.345 306 I HN 0.525 nan 8.210 nan 0.000 0.461 307 S N 5.375 121.101 115.700 0.043 0.000 2.592 307 S HA 0.168 4.638 4.470 -0.000 0.000 0.271 307 S C 1.077 175.658 174.600 -0.032 0.000 1.326 307 S CA -0.595 57.628 58.200 0.038 0.000 1.024 307 S CB 1.699 64.891 63.200 -0.013 0.000 0.921 307 S HN 0.753 nan 8.310 nan 0.000 0.527 308 K N 0.932 121.195 120.400 -0.228 0.000 2.074 308 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 308 K C 1.554 178.044 176.600 -0.184 0.000 1.048 308 K CA 2.014 57.935 56.287 -0.611 0.000 0.926 308 K CB -0.305 31.745 32.500 -0.750 0.000 0.713 308 K HN 0.740 nan 8.250 nan 0.000 0.444 309 E N -0.196 119.900 120.200 -0.173 0.000 2.085 309 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 309 E C 1.960 178.561 176.600 0.002 0.000 0.994 309 E CA 1.816 58.131 56.400 -0.142 0.000 0.801 309 E CB -0.532 29.082 29.700 -0.144 0.000 0.743 309 E HN 0.279 nan 8.360 nan 0.000 0.453 310 T N 0.485 115.039 114.554 -0.001 0.000 2.746 310 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 310 T C 1.906 176.677 174.700 0.119 0.000 1.039 310 T CA 1.423 63.538 62.100 0.025 0.000 1.142 310 T CB -0.445 68.371 68.868 -0.086 0.000 0.866 310 T HN 0.314 nan 8.240 nan 0.000 0.444 311 A N 0.387 123.305 122.820 0.163 0.000 1.892 311 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 311 A C 2.029 179.786 177.584 0.288 0.000 1.188 311 A CA 1.667 53.893 52.037 0.314 0.000 0.631 311 A CB -1.189 18.045 19.000 0.390 0.000 0.822 311 A HN 0.604 nan 8.150 nan 0.000 0.447 312 Y N 1.232 121.576 120.300 0.073 0.000 2.070 312 Y HA -0.291 4.259 4.550 -0.000 0.000 0.280 312 Y C 3.299 179.303 175.900 0.174 0.000 1.148 312 Y CA 2.209 60.364 58.100 0.092 0.000 1.125 312 Y CB -0.314 38.044 38.460 -0.169 0.000 0.975 312 Y HN 0.526 nan 8.280 nan 0.000 0.492 313 S N -0.188 115.678 115.700 0.276 0.000 2.351 313 S HA -0.268 4.202 4.470 -0.000 0.000 0.220 313 S C 1.885 176.608 174.600 0.206 0.000 1.035 313 S CA 1.504 59.831 58.200 0.211 0.000 1.031 313 S CB -0.685 62.603 63.200 0.147 0.000 0.928 313 S HN 0.404 nan 8.310 nan 0.000 0.433 314 E N 2.263 122.594 120.200 0.219 0.000 2.085 314 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 314 E C 2.259 178.969 176.600 0.183 0.000 0.994 314 E CA 1.660 58.201 56.400 0.235 0.000 0.801 314 E CB -0.640 29.277 29.700 0.361 0.000 0.743 314 E HN 0.741 nan 8.360 nan 0.000 0.453 315 S N -0.791 115.021 115.700 0.187 0.000 2.370 315 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 315 S C 2.140 176.798 174.600 0.096 0.000 1.033 315 S CA 1.412 59.687 58.200 0.125 0.000 1.011 315 S CB -0.791 62.485 63.200 0.126 0.000 0.852 315 S HN 0.133 nan 8.310 nan 0.000 0.457 316 V N 2.243 122.241 119.914 0.140 0.000 2.407 316 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 316 V C 2.715 178.852 176.094 0.071 0.000 1.055 316 V CA 2.022 64.382 62.300 0.101 0.000 1.049 316 V CB -0.747 31.172 31.823 0.160 0.000 0.662 316 V HN 0.510 nan 8.190 nan 0.000 0.455 317 K N -0.081 120.371 120.400 0.086 0.000 2.026 317 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 317 K C 2.096 178.716 176.600 0.033 0.000 1.048 317 K CA 1.375 57.699 56.287 0.062 0.000 0.929 317 K CB -0.320 32.225 32.500 0.075 0.000 0.713 317 K HN 0.357 nan 8.250 nan 0.000 0.439 318 L N 0.840 122.080 121.223 0.030 0.000 2.131 318 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 318 L C 2.391 179.258 176.870 -0.004 0.000 1.092 318 L CA 0.335 55.174 54.840 -0.000 0.000 0.759 318 L CB -0.425 41.626 42.059 -0.014 0.000 0.903 318 L HN 0.191 nan 8.230 nan 0.000 0.435 319 L N -0.111 121.113 121.223 0.001 0.000 2.017 319 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 319 L C 2.542 179.408 176.870 -0.006 0.000 1.073 319 L CA 1.806 56.640 54.840 -0.010 0.000 0.745 319 L CB -0.731 41.315 42.059 -0.022 0.000 0.894 319 L HN 0.267 nan 8.230 nan 0.000 0.432 320 Q N -0.471 119.331 119.800 0.003 0.000 2.124 320 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 320 Q C 2.278 178.279 176.000 0.000 0.000 0.977 320 Q CA 1.749 57.554 55.803 0.004 0.000 0.850 320 Q CB -0.252 28.494 28.738 0.013 0.000 0.901 320 Q HN 0.542 nan 8.270 nan 0.000 0.429 321 K N 0.964 121.363 120.400 -0.001 0.000 2.103 321 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 321 K C 1.957 178.551 176.600 -0.009 0.000 1.048 321 K CA 1.017 57.300 56.287 -0.007 0.000 0.930 321 K CB -0.031 32.461 32.500 -0.014 0.000 0.716 321 K HN 0.143 nan 8.250 nan 0.000 0.444 322 I N 0.543 121.107 120.570 -0.010 0.000 2.110 322 I HA -0.293 3.877 4.170 -0.000 0.000 0.236 322 I C 2.083 178.195 176.117 -0.009 0.000 1.068 322 I CA 0.656 61.949 61.300 -0.011 0.000 1.333 322 I CB -0.342 37.651 38.000 -0.012 0.000 1.054 322 I HN 0.142 nan 8.210 nan 0.000 0.402 323 L N 0.851 122.069 121.223 -0.008 0.000 2.064 323 L HA -0.287 4.053 4.340 -0.000 0.000 0.216 323 L C 2.414 179.282 176.870 -0.004 0.000 1.077 323 L CA 1.816 56.652 54.840 -0.006 0.000 0.766 323 L CB -1.016 41.040 42.059 -0.005 0.000 0.890 323 L HN 0.287 nan 8.230 nan 0.000 0.435 324 E N -0.552 119.646 120.200 -0.003 0.000 1.998 324 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 324 E C 1.918 178.516 176.600 -0.004 0.000 1.003 324 E CA 1.385 57.783 56.400 -0.002 0.000 0.829 324 E CB -0.167 29.532 29.700 -0.002 0.000 0.777 324 E HN 0.536 nan 8.360 nan 0.000 0.460 325 E N 0.414 120.611 120.200 -0.005 0.000 2.393 325 E HA -0.134 4.216 4.350 -0.000 0.000 0.201 325 E C 0.132 176.728 176.600 -0.006 0.000 1.025 325 E CA 0.461 56.858 56.400 -0.006 0.000 0.856 325 E CB 0.094 29.790 29.700 -0.008 0.000 0.771 325 E HN 0.098 nan 8.360 nan 0.000 0.526 326 D N -0.459 119.937 120.400 -0.006 0.000 2.896 326 D HA 0.004 4.644 4.640 -0.000 0.000 0.241 326 D C 0.028 176.324 176.300 -0.006 0.000 1.188 326 D CA -0.193 53.803 54.000 -0.006 0.000 0.879 326 D CB 1.320 42.115 40.800 -0.008 0.000 1.553 326 D HN 0.083 nan 8.370 nan 0.000 0.515 327 E N 2.295 122.492 120.200 -0.005 0.000 2.474 327 E HA 0.108 4.458 4.350 -0.000 0.000 0.194 327 E C 0.149 176.746 176.600 -0.005 0.000 1.041 327 E CA -0.186 56.211 56.400 -0.004 0.000 0.874 327 E CB 0.586 30.284 29.700 -0.003 0.000 0.914 327 E HN 0.182 nan 8.360 nan 0.000 0.498 328 R N 1.596 122.093 120.500 -0.006 0.000 2.679 328 R HA 0.226 4.566 4.340 -0.000 0.000 0.269 328 R C 0.045 176.340 176.300 -0.008 0.000 1.076 328 R CA -0.191 55.905 56.100 -0.007 0.000 1.160 328 R CB 0.695 30.991 30.300 -0.008 0.000 1.054 328 R HN -0.006 nan 8.270 nan 0.000 0.507 329 K N 1.383 121.778 120.400 -0.008 0.000 2.202 329 K HA 0.225 4.545 4.320 -0.000 0.000 0.264 329 K C -0.008 176.581 176.600 -0.017 0.000 1.010 329 K CA -0.152 56.129 56.287 -0.011 0.000 0.940 329 K CB 0.681 33.176 32.500 -0.008 0.000 0.983 329 K HN 0.360 nan 8.250 nan 0.000 0.475 330 I N 2.485 123.041 120.570 -0.023 0.000 2.353 330 I HA 0.169 4.339 4.170 -0.000 0.000 0.293 330 I C 1.453 177.538 176.117 -0.053 0.000 0.992 330 I CA -0.148 61.130 61.300 -0.036 0.000 1.268 330 I CB 1.459 39.436 38.000 -0.038 0.000 1.387 330 I HN 0.689 nan 8.210 nan 0.000 0.478 331 R N 5.292 125.757 120.500 -0.058 0.000 2.121 331 R HA 0.279 4.619 4.340 -0.000 0.000 0.206 331 R C 0.299 176.529 176.300 -0.118 0.000 1.094 331 R CA 0.285 56.340 56.100 -0.075 0.000 1.055 331 R CB 0.557 30.828 30.300 -0.048 0.000 0.964 331 R HN 0.560 nan 8.270 nan 0.000 0.473 332 R N 0.072 120.515 120.500 -0.095 0.000 2.740 332 R HA 0.434 4.774 4.340 -0.000 0.000 0.282 332 R C -1.443 174.809 176.300 -0.080 0.000 0.969 332 R CA -0.856 55.181 56.100 -0.105 0.000 0.918 332 R CB 2.232 32.492 30.300 -0.067 0.000 1.175 332 R HN 0.054 nan 8.270 nan 0.000 0.464 333 I N 0.285 120.810 120.570 -0.075 0.000 2.647 333 I HA 0.722 4.892 4.170 -0.000 0.000 0.295 333 I C -0.656 175.457 176.117 -0.007 0.000 1.078 333 I CA -0.191 61.086 61.300 -0.038 0.000 1.048 333 I CB 2.295 40.276 38.000 -0.032 0.000 1.239 333 I HN 0.739 nan 8.210 nan 0.000 0.421 334 G N 4.543 113.340 108.800 -0.004 0.000 2.749 334 G HA2 0.702 4.662 3.960 -0.000 0.000 0.300 334 G HA3 0.702 4.662 3.960 -0.000 0.000 0.300 334 G C -2.107 172.788 174.900 -0.009 0.000 1.352 334 G CA -0.463 44.643 45.100 0.010 0.000 0.789 334 G HN 0.840 nan 8.290 nan 0.000 0.509 335 V N -0.750 119.154 119.914 -0.016 0.000 3.087 335 V HA 0.918 5.038 4.120 -0.000 0.000 0.306 335 V C -1.358 174.640 176.094 -0.159 0.000 1.187 335 V CA -0.951 61.282 62.300 -0.111 0.000 0.999 335 V CB 2.260 34.011 31.823 -0.120 0.000 1.049 335 V HN 1.037 nan 8.190 nan 0.000 0.431 336 R N 3.879 124.203 120.500 -0.293 0.000 2.533 336 R HA 0.623 4.963 4.340 -0.000 0.000 0.288 336 R C -2.141 173.956 176.300 -0.338 0.000 1.039 336 R CA -0.411 55.562 56.100 -0.211 0.000 0.909 336 R CB 1.583 31.825 30.300 -0.096 0.000 1.195 336 R HN 0.590 nan 8.270 nan 0.000 0.438 337 F N 2.090 122.127 119.950 0.145 0.000 2.425 337 F HA 0.612 5.139 4.527 -0.000 0.000 0.331 337 F C 0.555 176.401 175.800 0.077 0.000 1.085 337 F CA -0.060 58.040 58.000 0.167 0.000 1.028 337 F CB 2.178 41.291 39.000 0.189 0.000 1.177 337 F HN 0.668 nan 8.300 nan 0.000 0.487 338 S N 0.007 115.773 115.700 0.110 0.000 2.727 338 S HA 0.565 5.035 4.470 -0.000 0.000 0.278 338 S C -1.219 173.150 174.600 -0.386 0.000 1.186 338 S CA -1.400 56.576 58.200 -0.374 0.000 0.836 338 S CB 1.507 64.560 63.200 -0.246 0.000 1.186 338 S HN 0.626 nan 8.310 nan 0.000 0.499 339 K N 0.509 120.591 120.400 -0.531 0.000 3.619 339 K HA -0.129 4.191 4.320 -0.000 0.000 0.275 339 K C -1.012 175.507 176.600 -0.136 0.000 0.993 339 K CA 0.306 56.438 56.287 -0.258 0.000 0.787 339 K CB -1.973 30.482 32.500 -0.075 0.000 1.431 339 K HN 0.403 nan 8.250 nan 0.000 0.451 340 F N 0.803 120.777 119.950 0.039 0.000 2.480 340 F HA 0.304 4.831 4.527 -0.000 0.000 0.319 340 F C 1.789 177.601 175.800 0.021 0.000 1.230 340 F CA -0.706 57.307 58.000 0.022 0.000 1.285 340 F CB 0.250 39.253 39.000 0.004 0.000 1.208 340 F HN 0.039 nan 8.300 nan 0.000 0.579 341 I N 0.000 120.710 120.570 0.234 0.000 2.984 341 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 341 I CA 0.000 61.378 61.300 0.130 0.000 1.566 341 I CB 0.000 38.058 38.000 0.096 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494