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 2a3x_1_F DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.338 175.328 0.017 0.000 0.993 1 H CA 0.000 56.057 56.048 0.015 0.000 1.023 1 H CB 0.000 29.765 29.762 0.004 0.000 1.292 2 T N 1.139 115.773 114.554 0.132 0.000 3.109 2 T HA 0.063 4.413 4.350 -0.000 0.000 0.311 2 T C -0.555 174.104 174.700 -0.068 0.000 1.011 2 T CA -0.905 61.212 62.100 0.027 0.000 1.026 2 T CB 2.008 70.959 68.868 0.138 0.000 1.047 2 T HN 0.454 nan 8.240 nan 0.000 0.448 3 D N 2.297 122.638 120.400 -0.098 0.000 2.342 3 D HA 0.230 4.870 4.640 -0.000 0.000 0.260 3 D C 0.263 176.442 176.300 -0.202 0.000 1.278 3 D CA -0.320 53.609 54.000 -0.117 0.000 0.910 3 D CB 0.373 41.130 40.800 -0.072 0.000 1.079 3 D HN 0.229 nan 8.370 nan 0.000 0.496 4 L N 3.021 124.030 121.223 -0.356 0.000 2.928 4 L HA 0.228 4.568 4.340 -0.000 0.000 0.246 4 L C 0.197 176.945 176.870 -0.203 0.000 1.239 4 L CA 0.008 54.530 54.840 -0.529 0.000 1.035 4 L CB -0.500 40.803 42.059 -1.261 0.000 1.360 4 L HN 0.274 nan 8.230 nan 0.000 0.529 5 S N 0.471 116.163 115.700 -0.012 0.000 2.498 5 S HA 0.400 4.870 4.470 -0.000 0.000 0.281 5 S C 1.269 175.923 174.600 0.091 0.000 1.265 5 S CA 0.469 58.757 58.200 0.146 0.000 1.071 5 S CB 0.331 63.599 63.200 0.114 0.000 0.894 5 S HN 0.678 nan 8.310 nan 0.000 0.491 6 G N 3.071 111.947 108.800 0.127 0.000 2.160 6 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 6 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 6 G C -0.224 174.696 174.900 0.033 0.000 1.022 6 G CA 0.077 45.202 45.100 0.040 0.000 0.741 6 G HN 0.585 nan 8.290 nan 0.000 0.508 7 K N -0.876 119.593 120.400 0.113 0.000 2.435 7 K HA 0.755 5.075 4.320 -0.000 0.000 0.251 7 K C 0.065 176.805 176.600 0.233 0.000 0.954 7 K CA -0.535 55.786 56.287 0.056 0.000 0.820 7 K CB 3.149 35.582 32.500 -0.111 0.000 1.292 7 K HN 0.595 nan 8.250 nan 0.000 0.436 8 V N -1.688 118.310 119.914 0.139 0.000 3.141 8 V HA 0.610 4.730 4.120 -0.000 0.000 0.312 8 V C -1.035 175.081 176.094 0.035 0.000 1.157 8 V CA -0.984 61.499 62.300 0.304 0.000 1.041 8 V CB 1.457 33.530 31.823 0.417 0.000 1.071 8 V HN 0.626 nan 8.190 nan 0.000 0.441 9 F N 1.506 121.588 119.950 0.221 0.000 2.318 9 F HA 0.506 5.033 4.527 -0.000 0.000 0.356 9 F C 0.337 176.046 175.800 -0.151 0.000 1.109 9 F CA -0.417 57.559 58.000 -0.040 0.000 1.234 9 F CB 1.434 40.414 39.000 -0.035 0.000 1.545 9 F HN 0.490 nan 8.300 nan 0.000 0.534 10 V N 4.746 124.633 119.914 -0.046 0.000 2.485 10 V HA 0.104 4.224 4.120 -0.000 0.000 0.287 10 V C -0.448 175.481 176.094 -0.276 0.000 1.022 10 V CA 0.106 62.371 62.300 -0.059 0.000 1.067 10 V CB -0.168 31.622 31.823 -0.055 0.000 0.967 10 V HN 0.392 nan 8.190 nan 0.000 0.479 11 F N 9.207 129.143 119.950 -0.023 0.000 2.335 11 F HA 0.443 4.970 4.527 -0.000 0.000 0.365 11 F C -1.459 174.208 175.800 -0.222 0.000 1.122 11 F CA -1.939 55.992 58.000 -0.114 0.000 1.151 11 F CB 1.224 40.185 39.000 -0.064 0.000 1.282 11 F HN 0.464 nan 8.300 nan 0.000 0.513 12 P HA -0.000 nan 4.420 nan 0.000 0.226 12 P C -0.488 176.792 177.300 -0.035 0.000 1.161 12 P CA 0.571 63.572 63.100 -0.165 0.000 0.804 12 P CB 0.339 31.816 31.700 -0.371 0.000 0.829 13 R N -0.449 120.083 120.500 0.054 0.000 2.750 13 R HA 0.480 4.820 4.340 -0.000 0.000 0.281 13 R C -0.422 175.897 176.300 0.033 0.000 0.972 13 R CA -0.893 55.252 56.100 0.076 0.000 0.912 13 R CB 1.241 31.646 30.300 0.174 0.000 1.187 13 R HN -0.203 nan 8.270 nan 0.000 0.464 14 E N 1.983 122.176 120.200 -0.012 0.000 2.415 14 E HA 0.075 4.425 4.350 -0.000 0.000 0.263 14 E C -0.849 175.762 176.600 0.019 0.000 0.995 14 E CA 0.322 56.708 56.400 -0.023 0.000 0.915 14 E CB 0.605 30.284 29.700 -0.035 0.000 0.951 14 E HN 0.713 nan 8.360 nan 0.000 0.449 15 S N 2.247 117.960 115.700 0.023 0.000 2.727 15 S HA 0.258 4.728 4.470 -0.000 0.000 0.278 15 S C -0.457 174.168 174.600 0.042 0.000 1.186 15 S CA -0.480 57.748 58.200 0.046 0.000 0.836 15 S CB 1.589 64.838 63.200 0.080 0.000 1.186 15 S HN 0.339 nan 8.310 nan 0.000 0.499 16 V N 0.558 120.509 119.914 0.062 0.000 3.604 16 V HA 0.258 4.377 4.120 -0.000 0.000 0.277 16 V C 1.279 177.432 176.094 0.098 0.000 1.399 16 V CA 1.358 63.709 62.300 0.084 0.000 1.034 16 V CB 0.248 32.132 31.823 0.101 0.000 0.824 16 V HN 1.029 nan 8.190 nan 0.000 0.439 17 T N -0.762 113.850 114.554 0.098 0.000 3.046 17 T HA 0.160 4.509 4.350 -0.000 0.000 0.242 17 T C 0.307 175.117 174.700 0.183 0.000 1.018 17 T CA 0.072 62.260 62.100 0.147 0.000 1.131 17 T CB 0.004 68.950 68.868 0.130 0.000 0.904 17 T HN 0.384 nan 8.240 nan 0.000 0.459 18 D N 3.746 124.223 120.400 0.128 0.000 2.346 18 D HA 0.136 4.776 4.640 -0.000 0.000 0.260 18 D C 0.001 176.394 176.300 0.156 0.000 1.252 18 D CA 0.259 54.344 54.000 0.142 0.000 0.895 18 D CB 0.120 41.054 40.800 0.224 0.000 1.097 18 D HN 0.598 nan 8.370 nan 0.000 0.489 19 H N -1.248 117.846 119.070 0.041 0.000 2.894 19 H HA 0.461 5.017 4.556 -0.000 0.000 0.367 19 H C -1.451 173.931 175.328 0.089 0.000 1.144 19 H CA -1.061 54.968 56.048 -0.031 0.000 1.180 19 H CB 0.634 30.176 29.762 -0.368 0.000 1.758 19 H HN -0.044 nan 8.280 nan 0.000 0.541 20 V N 3.410 123.435 119.914 0.185 0.000 2.328 20 V HA 0.102 4.222 4.120 -0.000 0.000 0.278 20 V C 0.120 176.226 176.094 0.019 0.000 1.021 20 V CA -0.888 61.446 62.300 0.057 0.000 0.838 20 V CB 0.799 32.598 31.823 -0.041 0.000 0.999 20 V HN 0.710 nan 8.190 nan 0.000 0.447 21 N N 5.343 124.064 118.700 0.035 0.000 2.405 21 N HA 0.207 4.947 4.740 -0.000 0.000 0.260 21 N C -0.743 174.754 175.510 -0.021 0.000 1.152 21 N CA -0.475 52.581 53.050 0.010 0.000 0.948 21 N CB 1.695 40.200 38.487 0.030 0.000 1.111 21 N HN 0.349 nan 8.380 nan 0.000 0.485 22 L N 3.898 125.082 121.223 -0.064 0.000 2.283 22 L HA 0.378 4.718 4.340 -0.000 0.000 0.287 22 L C 0.217 177.069 176.870 -0.031 0.000 1.073 22 L CA -0.119 54.703 54.840 -0.030 0.000 0.822 22 L CB 0.388 42.427 42.059 -0.034 0.000 1.186 22 L HN 0.378 nan 8.230 nan 0.000 0.436 23 I N 2.527 123.094 120.570 -0.005 0.000 2.359 23 I HA 0.390 4.560 4.170 -0.000 0.000 0.294 23 I C 0.377 176.502 176.117 0.013 0.000 0.987 23 I CA -0.264 61.028 61.300 -0.013 0.000 1.225 23 I CB 1.809 39.796 38.000 -0.022 0.000 1.366 23 I HN 0.497 nan 8.210 nan 0.000 0.466 24 T N 5.658 120.222 114.554 0.016 0.000 2.876 24 T HA 0.519 4.868 4.350 -0.000 0.000 0.289 24 T C -2.098 172.616 174.700 0.025 0.000 1.014 24 T CA -1.587 60.533 62.100 0.033 0.000 0.986 24 T CB 1.739 70.647 68.868 0.067 0.000 1.021 24 T HN 0.461 nan 8.240 nan 0.000 0.458 25 P HA 0.243 nan 4.420 nan 0.000 0.257 25 P C 0.062 177.379 177.300 0.029 0.000 1.325 25 P CA -0.331 62.779 63.100 0.018 0.000 0.850 25 P CB 0.069 31.773 31.700 0.006 0.000 1.324 26 L N 1.361 122.611 121.223 0.046 0.000 2.407 26 L HA 0.114 4.454 4.340 -0.000 0.000 0.282 26 L C 0.973 177.878 176.870 0.059 0.000 1.110 26 L CA 0.544 55.419 54.840 0.058 0.000 0.863 26 L CB 0.277 42.385 42.059 0.081 0.000 1.207 26 L HN 0.036 nan 8.230 nan 0.000 0.454 27 E N 2.887 123.114 120.200 0.044 0.000 2.444 27 E HA 0.082 4.432 4.350 -0.000 0.000 0.191 27 E C -0.202 176.420 176.600 0.036 0.000 1.041 27 E CA -0.028 56.396 56.400 0.039 0.000 0.883 27 E CB 0.462 30.177 29.700 0.025 0.000 1.024 27 E HN 0.463 nan 8.360 nan 0.000 0.470 28 K N 1.511 121.936 120.400 0.042 0.000 2.172 28 K HA 0.274 4.594 4.320 -0.000 0.000 0.276 28 K C -2.566 174.058 176.600 0.041 0.000 1.013 28 K CA -2.096 54.206 56.287 0.025 0.000 0.913 28 K CB 1.169 33.679 32.500 0.017 0.000 1.055 28 K HN -0.127 nan 8.250 nan 0.000 0.461 29 P HA -0.038 nan 4.420 nan 0.000 0.260 29 P C -0.552 176.773 177.300 0.043 0.000 1.207 29 P CA -0.195 62.924 63.100 0.033 0.000 0.780 29 P CB 0.286 31.981 31.700 -0.009 0.000 0.789 30 L N 4.239 125.537 121.223 0.126 0.000 2.562 30 L HA 0.003 4.343 4.340 -0.000 0.000 0.271 30 L C 1.542 178.599 176.870 0.312 0.000 1.167 30 L CA 0.913 55.868 54.840 0.192 0.000 0.917 30 L CB 0.083 42.250 42.059 0.179 0.000 1.187 30 L HN 0.583 nan 8.230 nan 0.000 0.482 31 Q N 3.879 123.811 119.800 0.220 0.000 1.838 31 Q HA 0.044 4.384 4.340 -0.000 0.000 0.242 31 Q C 0.165 176.362 176.000 0.328 0.000 0.966 31 Q CA 0.792 56.741 55.803 0.244 0.000 0.870 31 Q CB 0.453 29.215 28.738 0.040 0.000 0.911 31 Q HN 0.651 nan 8.270 nan 0.000 0.434 32 N N -0.081 118.752 118.700 0.221 0.000 2.466 32 N HA 0.388 5.128 4.740 -0.000 0.000 0.294 32 N C -1.060 174.654 175.510 0.341 0.000 1.129 32 N CA -0.192 52.966 53.050 0.181 0.000 0.931 32 N CB 1.685 40.194 38.487 0.038 0.000 1.193 32 N HN 0.215 nan 8.380 nan 0.000 0.500 33 F N -2.000 118.074 119.950 0.207 0.000 2.668 33 F HA 0.636 5.163 4.527 -0.000 0.000 0.309 33 F C -1.244 174.677 175.800 0.201 0.000 1.117 33 F CA -0.767 57.358 58.000 0.209 0.000 0.951 33 F CB 1.500 40.621 39.000 0.203 0.000 1.323 33 F HN 0.170 nan 8.300 nan 0.000 0.451 34 T N 3.124 117.947 114.554 0.448 0.000 2.900 34 T HA 0.697 5.046 4.350 -0.000 0.000 0.295 34 T C -1.734 173.316 174.700 0.584 0.000 1.044 34 T CA -0.581 61.760 62.100 0.402 0.000 0.995 34 T CB 1.919 70.956 68.868 0.281 0.000 1.072 34 T HN 0.940 nan 8.240 nan 0.000 0.473 35 L N 1.503 122.973 121.223 0.413 0.000 2.438 35 L HA 0.817 5.157 4.340 -0.000 0.000 0.270 35 L C -1.405 175.579 176.870 0.189 0.000 0.972 35 L CA -0.214 54.766 54.840 0.233 0.000 0.831 35 L CB 1.255 43.336 42.059 0.035 0.000 1.273 35 L HN 0.834 nan 8.230 nan 0.000 0.405 36 c N 4.465 123.196 118.600 0.219 0.000 2.529 36 c HA 0.961 5.531 4.570 -0.000 0.000 0.329 36 c C -0.820 173.385 174.090 0.192 0.000 1.194 36 c CA -0.490 55.932 56.329 0.156 0.000 1.779 36 c CB 1.121 43.896 42.510 0.441 0.000 2.322 36 c HN 0.830 nan 8.230 nan 0.000 0.500 37 F N 0.168 120.152 119.950 0.057 0.000 2.769 37 F HA 0.627 5.154 4.527 -0.000 0.000 0.313 37 F C -1.034 174.845 175.800 0.132 0.000 1.146 37 F CA -1.179 56.847 58.000 0.044 0.000 0.934 37 F CB 0.637 39.625 39.000 -0.021 0.000 1.283 37 F HN 0.379 nan 8.300 nan 0.000 0.443 38 R N 1.221 121.977 120.500 0.427 0.000 2.598 38 R HA 0.943 5.283 4.340 -0.000 0.000 0.279 38 R C -1.049 175.647 176.300 0.661 0.000 0.984 38 R CA -0.819 55.596 56.100 0.525 0.000 0.999 38 R CB 1.880 32.476 30.300 0.492 0.000 1.114 38 R HN 1.049 nan 8.270 nan 0.000 0.493 39 A N 1.577 124.764 122.820 0.612 0.000 2.572 39 A HA 0.535 4.855 4.320 -0.000 0.000 0.295 39 A C -2.118 175.603 177.584 0.227 0.000 1.072 39 A CA -0.470 51.853 52.037 0.476 0.000 0.691 39 A CB 1.671 20.976 19.000 0.509 0.000 1.291 39 A HN 0.590 nan 8.150 nan 0.000 0.404 40 Y N 1.014 121.258 120.300 -0.093 0.000 2.315 40 Y HA 0.680 5.229 4.550 -0.000 0.000 0.324 40 Y C -0.549 175.265 175.900 -0.143 0.000 1.062 40 Y CA -0.996 56.894 58.100 -0.350 0.000 1.159 40 Y CB 1.787 39.609 38.460 -1.063 0.000 1.145 40 Y HN 1.021 nan 8.280 nan 0.000 0.442 41 S N 4.070 119.745 115.700 -0.041 0.000 2.649 41 S HA 0.326 4.796 4.470 -0.000 0.000 0.274 41 S C -1.191 173.288 174.600 -0.202 0.000 1.176 41 S CA -0.720 57.342 58.200 -0.231 0.000 0.988 41 S CB 0.480 63.583 63.200 -0.161 0.000 1.071 41 S HN 0.644 nan 8.310 nan 0.000 0.478 42 D N 3.825 124.018 120.400 -0.345 0.000 2.690 42 D HA 0.222 4.862 4.640 -0.000 0.000 0.236 42 D C 0.030 176.394 176.300 0.106 0.000 1.218 42 D CA -0.371 53.436 54.000 -0.322 0.000 0.829 42 D CB -0.148 40.357 40.800 -0.491 0.000 1.009 42 D HN 0.265 nan 8.370 nan 0.000 0.482 43 L N 1.564 122.841 121.223 0.089 0.000 2.319 43 L HA 0.195 4.534 4.340 -0.000 0.000 0.280 43 L C 1.517 178.522 176.870 0.224 0.000 1.099 43 L CA 0.056 54.942 54.840 0.077 0.000 0.828 43 L CB 1.255 43.188 42.059 -0.209 0.000 1.150 43 L HN 0.171 nan 8.230 nan 0.000 0.442 44 S N 3.660 119.417 115.700 0.095 0.000 2.439 44 S HA 0.038 4.508 4.470 -0.000 0.000 0.224 44 S C 0.887 175.454 174.600 -0.053 0.000 1.029 44 S CA -0.225 57.891 58.200 -0.141 0.000 0.946 44 S CB -0.140 62.967 63.200 -0.156 0.000 0.797 44 S HN 0.654 nan 8.310 nan 0.000 0.504 45 R N 1.599 122.115 120.500 0.025 0.000 2.726 45 R HA 0.647 4.987 4.340 -0.000 0.000 0.272 45 R C 0.167 176.541 176.300 0.124 0.000 1.097 45 R CA -0.167 55.963 56.100 0.050 0.000 1.198 45 R CB 0.138 30.469 30.300 0.051 0.000 1.114 45 R HN 0.146 nan 8.270 nan 0.000 0.550 46 A N 1.179 124.041 122.820 0.070 0.000 2.425 46 A HA 0.395 4.715 4.320 -0.000 0.000 0.242 46 A C -0.847 176.745 177.584 0.013 0.000 1.077 46 A CA -0.190 51.822 52.037 -0.042 0.000 0.781 46 A CB -0.129 18.900 19.000 0.049 0.000 1.020 46 A HN 0.790 nan 8.150 nan 0.000 0.494 47 Y N -1.361 118.664 120.300 -0.458 0.000 2.725 47 Y HA 0.650 5.200 4.550 -0.000 0.000 0.333 47 Y C -0.281 175.273 175.900 -0.577 0.000 1.242 47 Y CA -0.821 57.079 58.100 -0.333 0.000 1.059 47 Y CB 0.665 39.091 38.460 -0.057 0.000 1.306 47 Y HN 0.825 nan 8.280 nan 0.000 0.454 48 S N 1.776 117.448 115.700 -0.047 0.000 2.442 48 S HA 0.415 4.885 4.470 -0.000 0.000 0.297 48 S C -0.125 174.480 174.600 0.008 0.000 1.131 48 S CA -0.653 57.535 58.200 -0.019 0.000 1.092 48 S CB 0.881 64.153 63.200 0.121 0.000 0.998 48 S HN 0.699 nan 8.310 nan 0.000 0.478 49 L N 2.441 123.660 121.223 -0.006 0.000 2.084 49 L HA 0.456 4.796 4.340 -0.000 0.000 0.202 49 L C 0.330 177.120 176.870 -0.133 0.000 1.074 49 L CA 1.378 56.159 54.840 -0.098 0.000 0.757 49 L CB -0.863 41.314 42.059 0.197 0.000 0.918 49 L HN 0.848 nan 8.230 nan 0.000 0.444 50 F N -0.446 119.446 119.950 -0.098 0.000 2.653 50 F HA 0.348 4.875 4.527 -0.000 0.000 0.327 50 F C -0.186 175.639 175.800 0.042 0.000 1.195 50 F CA -0.592 57.365 58.000 -0.070 0.000 0.993 50 F CB 1.513 40.511 39.000 -0.004 0.000 1.259 50 F HN -0.273 nan 8.300 nan 0.000 0.478 51 S N 5.571 121.100 115.700 -0.285 0.000 2.454 51 S HA 0.570 5.040 4.470 -0.000 0.000 0.306 51 S C -1.869 172.645 174.600 -0.143 0.000 1.100 51 S CA -0.297 57.839 58.200 -0.108 0.000 1.087 51 S CB 0.803 63.962 63.200 -0.068 0.000 1.019 51 S HN 0.582 nan 8.310 nan 0.000 0.480 52 Y N 4.696 124.945 120.300 -0.085 0.000 2.346 52 Y HA 0.645 5.195 4.550 -0.000 0.000 0.332 52 Y C -1.209 174.692 175.900 0.001 0.000 0.985 52 Y CA -0.904 57.169 58.100 -0.045 0.000 1.112 52 Y CB 1.166 39.651 38.460 0.042 0.000 1.170 52 Y HN 0.751 nan 8.280 nan 0.000 0.447 53 N N 2.514 121.196 118.700 -0.029 0.000 2.235 53 N HA 0.628 5.368 4.740 -0.000 0.000 0.293 53 N C -0.966 174.592 175.510 0.081 0.000 1.083 53 N CA -0.441 52.660 53.050 0.085 0.000 0.801 53 N CB 2.251 40.773 38.487 0.060 0.000 1.559 53 N HN 0.688 nan 8.380 nan 0.000 0.472 54 T N -1.968 112.686 114.554 0.167 0.000 2.762 54 T HA 0.406 4.756 4.350 -0.000 0.000 0.272 54 T C -0.592 174.067 174.700 -0.068 0.000 0.982 54 T CA -0.953 61.211 62.100 0.107 0.000 1.013 54 T CB 0.542 69.465 68.868 0.092 0.000 1.309 54 T HN 0.231 nan 8.240 nan 0.000 0.572 55 Q N 0.783 120.401 119.800 -0.304 0.000 2.262 55 Q HA 0.359 4.699 4.340 -0.000 0.000 0.272 55 Q C 1.201 177.115 176.000 -0.143 0.000 1.076 55 Q CA 0.704 56.286 55.803 -0.369 0.000 0.905 55 Q CB 0.111 28.636 28.738 -0.355 0.000 1.182 55 Q HN 1.292 nan 8.270 nan 0.000 0.390 56 G N 3.324 112.061 108.800 -0.105 0.000 2.168 56 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 56 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 56 G C 0.056 174.956 174.900 -0.001 0.000 0.997 56 G CA 0.441 45.517 45.100 -0.041 0.000 0.708 56 G HN 0.545 nan 8.290 nan 0.000 0.520 57 R N -0.499 120.013 120.500 0.020 0.000 2.604 57 R HA 0.485 4.825 4.340 -0.000 0.000 0.281 57 R C -1.700 174.643 176.300 0.072 0.000 1.020 57 R CA -0.870 55.263 56.100 0.055 0.000 0.899 57 R CB 1.549 31.899 30.300 0.083 0.000 1.205 57 R HN 0.170 nan 8.270 nan 0.000 0.450 58 D N 1.566 122.004 120.400 0.064 0.000 2.192 58 D HA 0.187 4.827 4.640 -0.000 0.000 0.246 58 D C -0.561 175.779 176.300 0.066 0.000 1.042 58 D CA -0.120 53.911 54.000 0.050 0.000 0.847 58 D CB 0.752 41.563 40.800 0.019 0.000 1.186 58 D HN 0.451 nan 8.370 nan 0.000 0.461 59 N N 2.788 121.519 118.700 0.053 0.000 2.688 59 N HA -0.243 4.497 4.740 -0.000 0.000 0.258 59 N C 0.494 176.076 175.510 0.120 0.000 1.016 59 N CA 0.780 53.860 53.050 0.050 0.000 0.747 59 N CB -0.841 37.587 38.487 -0.098 0.000 0.895 59 N HN 0.698 nan 8.380 nan 0.000 0.543 60 E N -0.046 120.257 120.200 0.172 0.000 2.106 60 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 60 E C 0.548 177.120 176.600 -0.047 0.000 0.984 60 E CA 0.810 57.289 56.400 0.132 0.000 0.806 60 E CB 0.200 30.067 29.700 0.278 0.000 0.750 60 E HN 0.486 nan 8.360 nan 0.000 0.458 61 L N 0.271 121.467 121.223 -0.045 0.000 2.470 61 L HA 0.566 4.906 4.340 -0.000 0.000 0.268 61 L C -2.033 174.916 176.870 0.132 0.000 0.964 61 L CA -0.948 53.813 54.840 -0.130 0.000 0.839 61 L CB 1.913 43.623 42.059 -0.583 0.000 1.276 61 L HN 0.042 nan 8.230 nan 0.000 0.403 62 L N 5.265 126.604 121.223 0.193 0.000 2.493 62 L HA 0.716 5.056 4.340 -0.000 0.000 0.265 62 L C -1.554 175.535 176.870 0.365 0.000 0.954 62 L CA -0.309 54.682 54.840 0.252 0.000 0.844 62 L CB 2.449 44.553 42.059 0.075 0.000 1.302 62 L HN 0.408 nan 8.230 nan 0.000 0.405 63 V N 5.330 125.496 119.914 0.420 0.000 2.311 63 V HA 0.406 4.526 4.120 -0.000 0.000 0.275 63 V C -0.987 175.360 176.094 0.422 0.000 1.022 63 V CA -0.425 62.168 62.300 0.489 0.000 0.830 63 V CB 0.812 32.972 31.823 0.561 0.000 1.012 63 V HN 0.672 nan 8.190 nan 0.000 0.452 64 Y N 4.186 124.638 120.300 0.254 0.000 2.462 64 Y HA 0.629 5.179 4.550 -0.000 0.000 0.346 64 Y C -0.146 175.742 175.900 -0.021 0.000 0.976 64 Y CA -1.008 57.140 58.100 0.079 0.000 1.044 64 Y CB 1.986 40.493 38.460 0.077 0.000 1.230 64 Y HN 0.557 nan 8.280 nan 0.000 0.455 65 K N 4.917 124.934 120.400 -0.639 0.000 2.483 65 K HA 0.267 4.587 4.320 -0.000 0.000 0.256 65 K C 0.005 176.233 176.600 -0.621 0.000 0.961 65 K CA -0.418 55.463 56.287 -0.677 0.000 0.873 65 K CB 1.052 32.938 32.500 -1.024 0.000 1.107 65 K HN 0.811 nan 8.250 nan 0.000 0.432 66 E N 4.255 124.330 120.200 -0.208 0.000 2.046 66 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 66 E C 0.068 176.593 176.600 -0.125 0.000 0.982 66 E CA 0.999 57.381 56.400 -0.029 0.000 0.800 66 E CB 0.094 29.834 29.700 0.067 0.000 0.756 66 E HN 0.618 nan 8.360 nan 0.000 0.449 67 R N -0.287 120.102 120.500 -0.186 0.000 2.752 67 R HA 0.472 4.812 4.340 -0.000 0.000 0.271 67 R C -0.642 175.524 176.300 -0.224 0.000 1.026 67 R CA -0.882 55.116 56.100 -0.170 0.000 0.901 67 R CB 1.037 31.266 30.300 -0.119 0.000 1.243 67 R HN -0.212 nan 8.270 nan 0.000 0.463 68 V N 1.555 121.341 119.914 -0.215 0.000 2.678 68 V HA 0.077 4.197 4.120 -0.000 0.000 0.304 68 V C 1.538 177.557 176.094 -0.125 0.000 1.086 68 V CA 2.003 64.195 62.300 -0.180 0.000 1.246 68 V CB 0.242 31.911 31.823 -0.257 0.000 0.861 68 V HN 1.107 nan 8.190 nan 0.000 0.491 69 G N 3.517 112.270 108.800 -0.078 0.000 2.155 69 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 69 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 69 G C 0.025 174.899 174.900 -0.044 0.000 0.983 69 G CA 0.414 45.521 45.100 0.010 0.000 0.676 69 G HN 0.758 nan 8.290 nan 0.000 0.528 70 E N -0.386 119.676 120.200 -0.230 0.000 2.216 70 E HA 0.557 4.907 4.350 -0.000 0.000 0.260 70 E C -1.112 175.236 176.600 -0.419 0.000 0.880 70 E CA -0.713 55.563 56.400 -0.207 0.000 0.765 70 E CB 0.982 30.592 29.700 -0.150 0.000 1.174 70 E HN 0.276 nan 8.360 nan 0.000 0.417 71 Y N 0.480 120.601 120.300 -0.299 0.000 2.429 71 Y HA 0.443 4.993 4.550 -0.000 0.000 0.342 71 Y C 0.108 175.796 175.900 -0.353 0.000 1.004 71 Y CA -0.667 57.186 58.100 -0.412 0.000 1.075 71 Y CB 2.215 40.210 38.460 -0.775 0.000 1.214 71 Y HN 0.253 nan 8.280 nan 0.000 0.455 72 S N 2.801 118.603 115.700 0.170 0.000 2.549 72 S HA 0.657 5.127 4.470 -0.000 0.000 0.280 72 S C -1.691 173.278 174.600 0.615 0.000 1.109 72 S CA -0.716 57.704 58.200 0.367 0.000 0.905 72 S CB 2.124 65.493 63.200 0.281 0.000 1.081 72 S HN 0.526 nan 8.310 nan 0.000 0.477 73 L N 2.271 123.808 121.223 0.522 0.000 2.346 73 L HA 0.695 5.035 4.340 -0.000 0.000 0.274 73 L C -1.996 175.013 176.870 0.231 0.000 1.007 73 L CA -0.368 54.703 54.840 0.385 0.000 0.818 73 L CB 1.015 43.182 42.059 0.180 0.000 1.284 73 L HN 0.673 nan 8.230 nan 0.000 0.424 74 Y N 5.156 125.505 120.300 0.083 0.000 2.364 74 Y HA 0.633 5.183 4.550 -0.000 0.000 0.340 74 Y C -0.435 175.416 175.900 -0.082 0.000 0.975 74 Y CA -0.767 57.339 58.100 0.010 0.000 1.089 74 Y CB 1.814 40.285 38.460 0.019 0.000 1.192 74 Y HN 0.278 nan 8.280 nan 0.000 0.454 75 I N 2.674 123.211 120.570 -0.055 0.000 2.468 75 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 75 I C 0.585 176.544 176.117 -0.264 0.000 1.038 75 I CA -0.773 60.381 61.300 -0.242 0.000 1.083 75 I CB 1.191 38.822 38.000 -0.615 0.000 1.223 75 I HN 0.836 nan 8.210 nan 0.000 0.443 76 G N 6.129 114.846 108.800 -0.140 0.000 2.338 76 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.296 76 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.296 76 G C 0.941 175.780 174.900 -0.100 0.000 1.040 76 G CA 0.970 45.980 45.100 -0.151 0.000 1.004 76 G HN 0.832 nan 8.290 nan 0.000 0.509 77 R N -2.454 118.095 120.500 0.081 0.000 3.603 77 R HA -0.176 4.164 4.340 -0.000 0.000 0.479 77 R C 0.871 177.314 176.300 0.238 0.000 0.745 77 R CA 1.939 58.156 56.100 0.194 0.000 1.476 77 R CB -1.707 28.689 30.300 0.160 0.000 2.147 77 R HN 0.826 nan 8.270 nan 0.000 0.447 78 H N 0.283 119.294 119.070 -0.099 0.000 2.482 78 H HA 0.400 4.956 4.556 -0.000 0.000 0.344 78 H C 0.025 175.171 175.328 -0.303 0.000 1.151 78 H CA -0.670 55.274 56.048 -0.174 0.000 1.300 78 H CB 1.406 31.067 29.762 -0.167 0.000 1.494 78 H HN -0.061 nan 8.280 nan 0.000 0.542 79 K N 1.808 122.047 120.400 -0.268 0.000 2.259 79 K HA 0.462 4.782 4.320 -0.000 0.000 0.249 79 K C -1.260 175.216 176.600 -0.207 0.000 0.942 79 K CA -0.778 55.216 56.287 -0.487 0.000 0.816 79 K CB 1.754 33.895 32.500 -0.598 0.000 1.155 79 K HN 0.452 nan 8.250 nan 0.000 0.428 80 V N -1.082 118.752 119.914 -0.134 0.000 2.971 80 V HA 0.660 4.780 4.120 -0.000 0.000 0.309 80 V C -1.012 175.131 176.094 0.082 0.000 1.130 80 V CA -0.668 61.636 62.300 0.008 0.000 0.964 80 V CB 1.853 33.725 31.823 0.082 0.000 1.029 80 V HN 0.754 nan 8.190 nan 0.000 0.427 81 T N 2.246 116.850 114.554 0.083 0.000 3.011 81 T HA 0.656 5.006 4.350 -0.000 0.000 0.303 81 T C -0.539 174.199 174.700 0.063 0.000 0.997 81 T CA -0.390 61.758 62.100 0.080 0.000 1.007 81 T CB 1.595 70.478 68.868 0.024 0.000 1.017 81 T HN 0.867 nan 8.240 nan 0.000 0.443 82 S N 2.344 118.066 115.700 0.036 0.000 2.526 82 S HA 0.580 5.050 4.470 -0.000 0.000 0.293 82 S C -0.485 174.076 174.600 -0.065 0.000 1.092 82 S CA -0.961 57.237 58.200 -0.003 0.000 0.980 82 S CB 1.572 64.807 63.200 0.059 0.000 1.048 82 S HN 0.527 nan 8.310 nan 0.000 0.483 83 K N 1.007 121.383 120.400 -0.040 0.000 2.139 83 K HA 0.828 5.148 4.320 -0.000 0.000 0.243 83 K C -0.990 175.595 176.600 -0.025 0.000 0.983 83 K CA -0.725 55.544 56.287 -0.030 0.000 0.890 83 K CB 1.651 34.136 32.500 -0.025 0.000 1.090 83 K HN 0.290 nan 8.250 nan 0.000 0.445 84 V N 1.794 121.711 119.914 0.005 0.000 3.147 84 V HA 0.369 4.489 4.120 -0.000 0.000 0.299 84 V C -1.676 174.437 176.094 0.032 0.000 1.302 84 V CA -0.860 61.444 62.300 0.008 0.000 1.015 84 V CB 1.822 33.643 31.823 -0.004 0.000 1.086 84 V HN 0.637 nan 8.190 nan 0.000 0.437 85 I N 5.513 126.097 120.570 0.024 0.000 2.363 85 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 85 I C 0.309 176.463 176.117 0.063 0.000 1.075 85 I CA 0.187 61.509 61.300 0.037 0.000 1.333 85 I CB 0.413 38.428 38.000 0.025 0.000 1.415 85 I HN 0.807 nan 8.210 nan 0.000 0.502 86 E N 5.945 126.198 120.200 0.089 0.000 2.445 86 E HA 0.590 4.940 4.350 -0.000 0.000 0.273 86 E C -1.300 175.383 176.600 0.138 0.000 0.961 86 E CA -1.232 55.242 56.400 0.123 0.000 0.807 86 E CB 1.798 31.601 29.700 0.172 0.000 1.362 86 E HN 0.287 nan 8.360 nan 0.000 0.453 87 K N -0.054 120.440 120.400 0.158 0.000 2.098 87 K HA 0.512 4.832 4.320 -0.000 0.000 0.244 87 K C -1.345 175.419 176.600 0.274 0.000 1.014 87 K CA -0.609 55.781 56.287 0.172 0.000 0.917 87 K CB 0.682 33.260 32.500 0.130 0.000 1.072 87 K HN 0.425 nan 8.250 nan 0.000 0.477 88 F N 1.630 121.625 119.950 0.076 0.000 2.588 88 F HA 0.360 4.887 4.527 -0.000 0.000 0.318 88 F C -2.362 173.479 175.800 0.068 0.000 1.155 88 F CA -1.907 56.140 58.000 0.078 0.000 0.967 88 F CB 0.962 39.997 39.000 0.058 0.000 1.236 88 F HN 0.391 nan 8.300 nan 0.000 0.455 89 P HA 0.700 nan 4.420 nan 0.000 0.274 89 P C -1.701 175.584 177.300 -0.024 0.000 1.237 89 P CA -0.594 62.165 63.100 -0.569 0.000 0.793 89 P CB 1.268 32.661 31.700 -0.513 0.000 0.977 90 A N 1.751 124.647 122.820 0.127 0.000 2.437 90 A HA 0.575 4.895 4.320 -0.000 0.000 0.293 90 A C -2.907 174.759 177.584 0.137 0.000 1.038 90 A CA -1.371 50.752 52.037 0.144 0.000 0.708 90 A CB 0.967 20.072 19.000 0.174 0.000 1.251 90 A HN 0.349 nan 8.150 nan 0.000 0.409 91 P HA 0.262 nan 4.420 nan 0.000 0.265 91 P C -0.469 176.938 177.300 0.179 0.000 1.222 91 P CA 0.205 63.217 63.100 -0.147 0.000 0.767 91 P CB 0.988 32.569 31.700 -0.198 0.000 0.801 92 V N 4.513 124.591 119.914 0.273 0.000 2.628 92 V HA 0.373 4.493 4.120 -0.000 0.000 0.306 92 V C -0.814 175.490 176.094 0.350 0.000 1.045 92 V CA -0.745 61.736 62.300 0.300 0.000 0.905 92 V CB 1.595 33.596 31.823 0.298 0.000 0.997 92 V HN 0.602 nan 8.190 nan 0.000 0.436 93 H N 6.757 125.939 119.070 0.187 0.000 2.481 93 H HA 0.569 5.125 4.556 -0.000 0.000 0.333 93 H C -1.523 173.754 175.328 -0.085 0.000 1.066 93 H CA -0.590 55.532 56.048 0.123 0.000 1.209 93 H CB 1.546 31.477 29.762 0.283 0.000 1.445 93 H HN 0.585 nan 8.280 nan 0.000 0.488 94 I N 5.466 125.568 120.570 -0.779 0.000 2.466 94 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 94 I C -0.664 174.959 176.117 -0.824 0.000 1.026 94 I CA -0.412 60.417 61.300 -0.784 0.000 1.078 94 I CB 1.586 39.138 38.000 -0.747 0.000 1.249 94 I HN 0.518 nan 8.210 nan 0.000 0.429 95 c N 5.076 123.422 118.600 -0.423 0.000 2.712 95 c HA 0.803 5.373 4.570 -0.000 0.000 0.308 95 c C -0.413 173.676 174.090 -0.002 0.000 1.201 95 c CA -0.882 55.343 56.329 -0.174 0.000 1.554 95 c CB 1.947 44.415 42.510 -0.070 0.000 2.117 95 c HN 0.583 nan 8.230 nan 0.000 0.480 96 V N 2.732 122.637 119.914 -0.014 0.000 2.760 96 V HA 0.847 4.967 4.120 -0.000 0.000 0.309 96 V C -0.392 175.645 176.094 -0.094 0.000 1.077 96 V CA 0.162 62.381 62.300 -0.135 0.000 0.910 96 V CB 2.192 33.805 31.823 -0.350 0.000 1.008 96 V HN 1.099 nan 8.190 nan 0.000 0.424 97 S N 5.762 121.364 115.700 -0.165 0.000 2.532 97 S HA 0.788 5.258 4.470 -0.000 0.000 0.301 97 S C -1.609 172.788 174.600 -0.340 0.000 1.083 97 S CA -0.543 57.496 58.200 -0.268 0.000 1.025 97 S CB 1.842 64.969 63.200 -0.123 0.000 1.056 97 S HN 1.103 nan 8.310 nan 0.000 0.494 98 W N 2.901 123.698 121.300 -0.837 0.000 2.728 98 W HA 0.392 5.052 4.660 -0.000 0.000 0.324 98 W C -1.028 175.292 176.519 -0.330 0.000 1.012 98 W CA -0.304 56.688 57.345 -0.588 0.000 1.279 98 W CB 1.137 30.213 29.460 -0.640 0.000 1.289 98 W HN 0.826 nan 8.180 nan 0.000 0.418 99 E N 3.532 123.372 120.200 -0.599 0.000 2.105 99 E HA 0.076 4.426 4.350 -0.000 0.000 0.285 99 E C 1.196 177.252 176.600 -0.908 0.000 1.055 99 E CA 0.105 56.182 56.400 -0.538 0.000 0.843 99 E CB 1.616 31.126 29.700 -0.317 0.000 1.067 99 E HN 0.505 nan 8.360 nan 0.000 0.398 100 S N 3.139 118.320 115.700 -0.865 0.000 2.368 100 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 100 S C 1.823 176.128 174.600 -0.491 0.000 1.044 100 S CA 2.409 60.059 58.200 -0.917 0.000 1.062 100 S CB -0.088 63.015 63.200 -0.161 0.000 0.931 100 S HN 0.629 nan 8.310 nan 0.000 0.440 101 S N 1.554 117.099 115.700 -0.257 0.000 2.356 101 S HA -0.099 4.371 4.470 -0.000 0.000 0.223 101 S C 2.163 176.666 174.600 -0.162 0.000 1.032 101 S CA 1.526 59.638 58.200 -0.146 0.000 1.005 101 S CB -1.141 62.016 63.200 -0.072 0.000 0.867 101 S HN 0.807 nan 8.310 nan 0.000 0.449 102 S N 0.919 116.500 115.700 -0.199 0.000 2.522 102 S HA 0.346 4.816 4.470 -0.000 0.000 0.227 102 S C 1.723 176.213 174.600 -0.183 0.000 0.986 102 S CA 0.500 58.604 58.200 -0.160 0.000 0.929 102 S CB -0.938 62.177 63.200 -0.142 0.000 0.769 102 S HN 1.423 nan 8.310 nan 0.000 0.529 103 G N 1.220 109.825 108.800 -0.326 0.000 2.187 103 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.261 103 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.261 103 G C 0.002 174.805 174.900 -0.162 0.000 1.000 103 G CA 0.304 45.240 45.100 -0.273 0.000 0.718 103 G HN 0.511 nan 8.290 nan 0.000 0.519 104 I N 1.121 121.533 120.570 -0.263 0.000 2.395 104 I HA 0.550 4.720 4.170 -0.000 0.000 0.289 104 I C 0.859 176.970 176.117 -0.011 0.000 1.023 104 I CA -0.543 60.701 61.300 -0.095 0.000 1.350 104 I CB 1.141 39.080 38.000 -0.102 0.000 1.409 104 I HN 0.335 nan 8.210 nan 0.000 0.507 105 A N 6.556 129.426 122.820 0.083 0.000 2.260 105 A HA 0.463 4.783 4.320 -0.000 0.000 0.314 105 A C 0.033 177.594 177.584 -0.037 0.000 1.257 105 A CA -0.518 51.555 52.037 0.059 0.000 0.871 105 A CB 0.371 19.420 19.000 0.083 0.000 1.166 105 A HN 0.743 nan 8.150 nan 0.000 0.522 106 E N 2.427 122.568 120.200 -0.098 0.000 2.183 106 E HA 0.362 4.712 4.350 -0.000 0.000 0.250 106 E C -1.582 174.985 176.600 -0.055 0.000 0.901 106 E CA -0.250 56.129 56.400 -0.035 0.000 0.741 106 E CB 0.589 30.357 29.700 0.113 0.000 1.182 106 E HN 0.573 nan 8.360 nan 0.000 0.425 107 F N 2.007 121.913 119.950 -0.073 0.000 2.420 107 F HA 0.235 4.762 4.527 -0.000 0.000 0.352 107 F C -0.172 175.477 175.800 -0.251 0.000 1.108 107 F CA -0.123 57.817 58.000 -0.099 0.000 1.162 107 F CB 0.565 39.499 39.000 -0.110 0.000 1.118 107 F HN 0.452 nan 8.300 nan 0.000 0.510 108 W N 6.347 127.670 121.300 0.038 0.000 2.148 108 W HA 0.426 5.086 4.660 -0.000 0.000 0.288 108 W C -0.985 175.432 176.519 -0.170 0.000 0.920 108 W CA -0.551 56.750 57.345 -0.072 0.000 1.904 108 W CB 0.347 29.758 29.460 -0.083 0.000 2.083 108 W HN 0.084 nan 8.180 nan 0.000 0.398 109 I N 3.216 123.741 120.570 -0.076 0.000 2.533 109 I HA -0.031 4.139 4.170 -0.000 0.000 0.284 109 I C 0.834 176.867 176.117 -0.141 0.000 1.109 109 I CA -0.053 61.136 61.300 -0.185 0.000 1.412 109 I CB 0.203 38.037 38.000 -0.276 0.000 1.396 109 I HN 0.417 nan 8.210 nan 0.000 0.543 110 N N 5.206 123.810 118.700 -0.161 0.000 2.716 110 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 110 N C 1.134 176.094 175.510 -0.916 0.000 1.033 110 N CA 1.203 53.993 53.050 -0.435 0.000 0.727 110 N CB -0.958 37.486 38.487 -0.072 0.000 0.950 110 N HN 1.100 nan 8.380 nan 0.000 0.541 111 G N -2.255 106.096 108.800 -0.749 0.000 2.168 111 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.263 111 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.263 111 G C 0.100 175.052 174.900 0.086 0.000 0.977 111 G CA 0.931 45.817 45.100 -0.357 0.000 0.659 111 G HN 0.672 nan 8.290 nan 0.000 0.533 112 T N 1.367 115.945 114.554 0.040 0.000 2.807 112 T HA 0.640 4.990 4.350 -0.000 0.000 0.279 112 T C -2.631 171.923 174.700 -0.244 0.000 0.993 112 T CA -1.464 60.628 62.100 -0.014 0.000 0.970 112 T CB 3.200 72.033 68.868 -0.058 0.000 0.950 112 T HN 0.128 nan 8.240 nan 0.000 0.441 113 P HA 0.333 nan 4.420 nan 0.000 0.275 113 P C -0.508 176.452 177.300 -0.567 0.000 1.227 113 P CA -0.519 61.885 63.100 -1.160 0.000 0.781 113 P CB 0.959 31.889 31.700 -1.284 0.000 0.906 114 L N 1.810 122.738 121.223 -0.493 0.000 2.397 114 L HA 0.410 4.750 4.340 -0.000 0.000 0.266 114 L C 0.394 177.153 176.870 -0.186 0.000 1.040 114 L CA -1.521 53.177 54.840 -0.237 0.000 0.800 114 L CB 1.063 43.054 42.059 -0.112 0.000 1.324 114 L HN 0.074 nan 8.230 nan 0.000 0.469 115 V N 1.337 121.195 119.914 -0.095 0.000 2.479 115 V HA 0.033 4.153 4.120 -0.000 0.000 0.281 115 V C 0.513 176.592 176.094 -0.025 0.000 1.031 115 V CA -0.290 61.973 62.300 -0.062 0.000 1.038 115 V CB 0.207 32.009 31.823 -0.035 0.000 0.981 115 V HN 0.588 nan 8.190 nan 0.000 0.478 116 K N 4.562 124.939 120.400 -0.039 0.000 2.355 116 K HA 0.282 4.601 4.320 -0.000 0.000 0.270 116 K C -0.070 176.542 176.600 0.019 0.000 1.003 116 K CA -0.139 56.140 56.287 -0.012 0.000 0.957 116 K CB 0.463 32.947 32.500 -0.027 0.000 0.939 116 K HN 0.528 nan 8.250 nan 0.000 0.482 117 K N 0.329 120.757 120.400 0.046 0.000 2.433 117 K HA 0.529 4.849 4.320 -0.000 0.000 0.252 117 K C -0.458 176.186 176.600 0.073 0.000 1.015 117 K CA -0.950 55.373 56.287 0.060 0.000 0.860 117 K CB 2.213 34.767 32.500 0.090 0.000 1.359 117 K HN 0.780 nan 8.250 nan 0.000 0.452 118 G N 1.024 109.871 108.800 0.077 0.000 2.662 118 G HA2 0.707 4.667 3.960 -0.000 0.000 0.302 118 G HA3 0.707 4.667 3.960 -0.000 0.000 0.302 118 G C -1.184 173.795 174.900 0.132 0.000 1.389 118 G CA -0.710 44.450 45.100 0.100 0.000 0.998 118 G HN 0.485 nan 8.290 nan 0.000 0.502 119 L N -0.871 120.488 121.223 0.227 0.000 2.545 119 L HA 0.763 5.103 4.340 -0.000 0.000 0.258 119 L C 0.062 177.115 176.870 0.306 0.000 0.942 119 L CA -1.356 53.615 54.840 0.218 0.000 0.855 119 L CB 1.989 44.135 42.059 0.144 0.000 1.374 119 L HN 0.593 nan 8.230 nan 0.000 0.411 120 R N 1.727 122.309 120.500 0.137 0.000 3.059 120 R HA -0.170 4.170 4.340 -0.000 0.000 0.251 120 R C -0.292 176.148 176.300 0.233 0.000 0.886 120 R CA 0.665 56.794 56.100 0.049 0.000 0.634 120 R CB -0.882 29.262 30.300 -0.261 0.000 1.282 120 R HN 0.928 nan 8.270 nan 0.000 0.487 121 Q N -0.032 119.838 119.800 0.117 0.000 2.330 121 Q HA 0.196 4.536 4.340 -0.000 0.000 0.279 121 Q C 1.169 177.184 176.000 0.026 0.000 1.024 121 Q CA 1.351 57.185 55.803 0.050 0.000 0.900 121 Q CB 0.572 29.319 28.738 0.013 0.000 1.221 121 Q HN 0.595 nan 8.270 nan 0.000 0.396 122 G N 2.646 111.416 108.800 -0.051 0.000 2.246 122 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.273 122 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.273 122 G C -0.925 173.809 174.900 -0.278 0.000 1.055 122 G CA 0.501 45.505 45.100 -0.160 0.000 0.851 122 G HN 0.604 nan 8.290 nan 0.000 0.500 123 Y N -0.536 119.567 120.300 -0.329 0.000 2.446 123 Y HA 0.714 5.264 4.550 -0.000 0.000 0.345 123 Y C -0.482 175.308 175.900 -0.183 0.000 0.984 123 Y CA -2.034 55.918 58.100 -0.246 0.000 1.058 123 Y CB 1.260 39.764 38.460 0.074 0.000 1.220 123 Y HN 0.088 nan 8.280 nan 0.000 0.455 124 F N 5.923 125.664 119.950 -0.349 0.000 2.493 124 F HA 0.467 4.994 4.527 -0.000 0.000 0.329 124 F C -0.055 175.457 175.800 -0.479 0.000 1.126 124 F CA -1.527 56.367 58.000 -0.176 0.000 0.937 124 F CB 1.460 40.407 39.000 -0.089 0.000 1.146 124 F HN 0.407 nan 8.300 nan 0.000 0.442 125 V N 2.721 122.659 119.914 0.041 0.000 2.872 125 V HA 0.167 4.287 4.120 -0.000 0.000 0.307 125 V C 0.518 176.637 176.094 0.042 0.000 1.072 125 V CA -0.311 61.973 62.300 -0.027 0.000 1.148 125 V CB 0.761 32.510 31.823 -0.123 0.000 0.954 125 V HN 0.761 nan 8.190 nan 0.000 0.490 126 E N 3.125 123.389 120.200 0.108 0.000 2.766 126 E HA 0.543 4.893 4.350 -0.000 0.000 0.261 126 E C 0.194 176.923 176.600 0.215 0.000 1.427 126 E CA 0.452 56.940 56.400 0.148 0.000 1.085 126 E CB 0.957 30.748 29.700 0.152 0.000 1.074 126 E HN 1.064 nan 8.360 nan 0.000 0.651 127 A N -0.522 122.384 122.820 0.143 0.000 2.464 127 A HA 0.361 4.681 4.320 -0.000 0.000 0.268 127 A C -1.043 176.583 177.584 0.070 0.000 1.244 127 A CA -0.551 51.557 52.037 0.119 0.000 0.871 127 A CB 0.406 19.450 19.000 0.073 0.000 1.400 127 A HN 0.543 nan 8.150 nan 0.000 0.455 128 Q N -1.531 118.299 119.800 0.050 0.000 2.417 128 Q HA -0.139 4.201 4.340 -0.000 0.000 0.350 128 Q C -2.426 173.615 176.000 0.068 0.000 1.364 128 Q CA 0.973 56.803 55.803 0.045 0.000 1.024 128 Q CB -2.076 26.683 28.738 0.036 0.000 1.235 128 Q HN 0.486 nan 8.270 nan 0.000 0.388 129 P HA 0.405 nan 4.420 nan 0.000 0.285 129 P C -0.850 176.335 177.300 -0.191 0.000 1.280 129 P CA -0.891 62.103 63.100 -0.176 0.000 0.862 129 P CB 1.127 32.355 31.700 -0.786 0.000 1.153 130 K N 1.164 121.390 120.400 -0.290 0.000 2.389 130 K HA 0.501 4.821 4.320 -0.000 0.000 0.261 130 K C -0.805 175.594 176.600 -0.335 0.000 1.014 130 K CA -0.291 55.764 56.287 -0.386 0.000 0.920 130 K CB -0.039 32.047 32.500 -0.689 0.000 1.149 130 K HN 0.377 nan 8.250 nan 0.000 0.444 131 I N 4.674 125.070 120.570 -0.290 0.000 2.339 131 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 131 I C -0.484 175.449 176.117 -0.307 0.000 0.994 131 I CA -1.019 60.081 61.300 -0.335 0.000 1.191 131 I CB 1.549 39.356 38.000 -0.320 0.000 1.343 131 I HN 0.233 nan 8.210 nan 0.000 0.458 132 V N 5.158 124.875 119.914 -0.328 0.000 2.495 132 V HA 0.594 4.714 4.120 -0.000 0.000 0.298 132 V C -0.764 175.143 176.094 -0.311 0.000 1.031 132 V CA -0.835 61.324 62.300 -0.234 0.000 0.871 132 V CB 1.703 33.449 31.823 -0.128 0.000 0.988 132 V HN 0.487 nan 8.190 nan 0.000 0.432 133 L N 5.471 126.568 121.223 -0.212 0.000 2.275 133 L HA 0.881 5.221 4.340 -0.000 0.000 0.288 133 L C 1.051 177.805 176.870 -0.193 0.000 1.046 133 L CA 1.629 56.362 54.840 -0.177 0.000 0.805 133 L CB 1.019 43.046 42.059 -0.053 0.000 1.193 133 L HN 1.230 nan 8.230 nan 0.000 0.426 134 G N 2.057 110.543 108.800 -0.524 0.000 2.232 134 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.226 134 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.226 134 G C 0.263 174.875 174.900 -0.479 0.000 0.996 134 G CA -0.248 44.252 45.100 -1.000 0.000 0.626 134 G HN 0.493 nan 8.290 nan 0.000 0.509 135 Q N -0.474 119.132 119.800 -0.324 0.000 2.605 135 Q HA 0.590 4.930 4.340 -0.000 0.000 0.296 135 Q C -1.360 174.607 176.000 -0.055 0.000 1.056 135 Q CA -0.746 54.904 55.803 -0.255 0.000 0.778 135 Q CB 1.703 30.025 28.738 -0.694 0.000 1.497 135 Q HN 0.221 nan 8.270 nan 0.000 0.443 136 E N 1.639 121.906 120.200 0.112 0.000 2.145 136 E HA 0.243 4.593 4.350 -0.000 0.000 0.270 136 E C -1.133 175.624 176.600 0.261 0.000 0.906 136 E CA -0.306 56.194 56.400 0.167 0.000 0.761 136 E CB 1.110 30.916 29.700 0.178 0.000 1.116 136 E HN 0.419 nan 8.360 nan 0.000 0.408 137 Q N 2.414 122.309 119.800 0.158 0.000 2.259 137 Q HA 0.218 4.558 4.340 -0.000 0.000 0.249 137 Q C -0.444 175.530 176.000 -0.043 0.000 0.914 137 Q CA -0.137 55.696 55.803 0.049 0.000 0.904 137 Q CB 1.061 29.811 28.738 0.020 0.000 1.213 137 Q HN 0.349 nan 8.270 nan 0.000 0.428 138 D N 0.427 120.755 120.400 -0.120 0.000 2.620 138 D HA 0.191 4.831 4.640 -0.000 0.000 0.260 138 D C -0.744 175.496 176.300 -0.101 0.000 1.367 138 D CA 0.292 54.236 54.000 -0.094 0.000 0.805 138 D CB 1.002 41.752 40.800 -0.084 0.000 1.096 138 D HN 0.297 nan 8.370 nan 0.000 0.488 139 S N -0.698 114.928 115.700 -0.123 0.000 2.672 139 S HA 0.236 4.706 4.470 -0.000 0.000 0.271 139 S C -1.769 172.815 174.600 -0.028 0.000 1.171 139 S CA -0.553 57.597 58.200 -0.083 0.000 0.817 139 S CB 0.634 63.744 63.200 -0.149 0.000 1.150 139 S HN 0.009 nan 8.310 nan 0.000 0.478 140 Y N 2.118 122.348 120.300 -0.116 0.000 2.530 140 Y HA 0.443 4.993 4.550 -0.000 0.000 0.340 140 Y C 1.248 177.084 175.900 -0.106 0.000 1.247 140 Y CA 0.742 58.783 58.100 -0.098 0.000 1.727 140 Y CB -0.463 37.953 38.460 -0.073 0.000 1.613 140 Y HN 1.065 nan 8.280 nan 0.000 0.464 141 G N 2.375 110.977 108.800 -0.330 0.000 2.157 141 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.239 141 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.239 141 G C 0.340 175.090 174.900 -0.250 0.000 0.982 141 G CA -0.004 44.926 45.100 -0.282 0.000 0.650 141 G HN 1.186 nan 8.290 nan 0.000 0.527 142 G N -1.627 106.891 108.800 -0.471 0.000 2.975 142 G HA2 0.671 4.631 3.960 -0.000 0.000 0.291 142 G HA3 0.671 4.631 3.960 -0.000 0.000 0.291 142 G C -0.265 173.962 174.900 -1.122 0.000 1.334 142 G CA 0.075 44.646 45.100 -0.883 0.000 0.843 142 G HN 0.854 nan 8.290 nan 0.000 0.548 143 K N -0.451 119.421 120.400 -0.880 0.000 5.349 143 K HA -0.149 4.171 4.320 -0.000 0.000 0.360 143 K C -1.368 174.891 176.600 -0.568 0.000 0.960 143 K CA 0.706 56.663 56.287 -0.549 0.000 1.134 143 K CB -1.194 31.129 32.500 -0.294 0.000 1.782 143 K HN 0.305 nan 8.250 nan 0.000 0.408 144 F N 0.903 120.822 119.950 -0.052 0.000 2.469 144 F HA 0.315 4.842 4.527 -0.000 0.000 0.332 144 F C 0.810 176.602 175.800 -0.013 0.000 1.103 144 F CA -1.329 56.646 58.000 -0.041 0.000 0.979 144 F CB 1.302 40.270 39.000 -0.054 0.000 1.137 144 F HN 0.118 nan 8.300 nan 0.000 0.463 145 D N 1.625 122.141 120.400 0.192 0.000 2.256 145 D HA 0.272 4.912 4.640 -0.000 0.000 0.240 145 D C 1.143 177.512 176.300 0.115 0.000 1.062 145 D CA -0.432 53.640 54.000 0.120 0.000 0.832 145 D CB 1.249 42.103 40.800 0.090 0.000 1.135 145 D HN 0.547 nan 8.370 nan 0.000 0.484 146 R N 1.773 122.327 120.500 0.089 0.000 2.091 146 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 146 R C 1.559 177.895 176.300 0.060 0.000 1.136 146 R CA 1.858 57.997 56.100 0.065 0.000 0.959 146 R CB -0.024 30.306 30.300 0.051 0.000 0.856 146 R HN 0.501 nan 8.270 nan 0.000 0.437 147 S N -0.823 114.918 115.700 0.068 0.000 2.607 147 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 147 S C 1.288 175.954 174.600 0.110 0.000 0.969 147 S CA 0.396 58.640 58.200 0.074 0.000 0.927 147 S CB 0.361 63.600 63.200 0.066 0.000 0.772 147 S HN 0.430 nan 8.310 nan 0.000 0.533 148 Q N 1.267 121.143 119.800 0.126 0.000 2.189 148 Q HA 0.199 4.539 4.340 -0.000 0.000 0.223 148 Q C 0.064 176.150 176.000 0.144 0.000 0.828 148 Q CA -0.123 55.786 55.803 0.176 0.000 0.967 148 Q CB 0.991 29.861 28.738 0.221 0.000 1.139 148 Q HN 0.710 nan 8.270 nan 0.000 0.497 149 S N -0.002 115.751 115.700 0.089 0.000 2.572 149 S HA 0.195 4.665 4.470 -0.000 0.000 0.279 149 S C -0.388 174.236 174.600 0.041 0.000 1.341 149 S CA -0.627 57.592 58.200 0.031 0.000 1.043 149 S CB 0.518 63.711 63.200 -0.012 0.000 0.887 149 S HN 0.249 nan 8.310 nan 0.000 0.516 150 F N 3.016 122.851 119.950 -0.191 0.000 2.421 150 F HA 0.666 5.193 4.527 -0.000 0.000 0.337 150 F C -0.493 175.134 175.800 -0.289 0.000 1.105 150 F CA -0.899 56.941 58.000 -0.266 0.000 1.049 150 F CB 1.416 40.262 39.000 -0.257 0.000 1.139 150 F HN 0.607 nan 8.300 nan 0.000 0.479 151 V N 7.048 126.277 119.914 -1.143 0.000 2.623 151 V HA 0.954 5.074 4.120 -0.000 0.000 0.304 151 V C -0.470 174.963 176.094 -1.102 0.000 1.054 151 V CA 0.593 62.376 62.300 -0.861 0.000 0.882 151 V CB 0.848 32.435 31.823 -0.393 0.000 1.002 151 V HN 1.395 nan 8.190 nan 0.000 0.424 152 G N 5.424 113.765 108.800 -0.764 0.000 2.291 152 G HA2 0.114 4.074 3.960 -0.000 0.000 0.249 152 G HA3 0.114 4.074 3.960 -0.000 0.000 0.249 152 G C -1.113 173.766 174.900 -0.035 0.000 1.340 152 G CA -0.384 44.428 45.100 -0.479 0.000 1.017 152 G HN 0.794 nan 8.290 nan 0.000 0.470 153 E N -0.375 119.917 120.200 0.153 0.000 2.183 153 E HA 0.678 5.028 4.350 -0.000 0.000 0.271 153 E C -0.826 176.132 176.600 0.596 0.000 0.919 153 E CA -0.529 56.096 56.400 0.376 0.000 0.781 153 E CB 2.478 32.337 29.700 0.266 0.000 1.140 153 E HN 0.397 nan 8.360 nan 0.000 0.402 154 I N 1.564 122.507 120.570 0.621 0.000 2.545 154 I HA 0.580 4.750 4.170 -0.000 0.000 0.292 154 I C -0.208 176.174 176.117 0.440 0.000 1.040 154 I CA -0.428 61.157 61.300 0.475 0.000 1.068 154 I CB 2.110 40.282 38.000 0.287 0.000 1.251 154 I HN 0.603 nan 8.210 nan 0.000 0.424 155 G N 2.743 111.693 108.800 0.250 0.000 2.720 155 G HA2 0.455 4.415 3.960 -0.000 0.000 0.295 155 G HA3 0.455 4.415 3.960 -0.000 0.000 0.295 155 G C -1.486 173.030 174.900 -0.639 0.000 1.437 155 G CA -0.434 44.577 45.100 -0.148 0.000 0.886 155 G HN 0.574 nan 8.290 nan 0.000 0.509 156 D N -0.496 118.841 120.400 -1.772 0.000 2.760 156 D HA -0.140 4.500 4.640 -0.000 0.000 0.244 156 D C 0.042 175.930 176.300 -0.686 0.000 1.123 156 D CA 0.338 53.549 54.000 -1.316 0.000 0.719 156 D CB -0.497 40.206 40.800 -0.162 0.000 1.045 156 D HN 0.304 nan 8.370 nan 0.000 0.426 157 L N 1.601 122.217 121.223 -1.011 0.000 2.283 157 L HA 0.290 4.630 4.340 -0.000 0.000 0.287 157 L C -0.576 176.148 176.870 -0.243 0.000 1.073 157 L CA 0.008 54.717 54.840 -0.218 0.000 0.822 157 L CB -0.410 41.652 42.059 0.005 0.000 1.186 157 L HN 0.038 nan 8.230 nan 0.000 0.436 158 Y N 5.015 125.273 120.300 -0.070 0.000 2.485 158 Y HA 0.633 5.183 4.550 -0.000 0.000 0.345 158 Y C 0.231 175.731 175.900 -0.667 0.000 0.998 158 Y CA -0.738 57.139 58.100 -0.371 0.000 1.059 158 Y CB 2.149 40.331 38.460 -0.463 0.000 1.234 158 Y HN 0.459 nan 8.280 nan 0.000 0.461 159 M N 3.549 122.738 119.600 -0.686 0.000 2.238 159 M HA 0.309 4.789 4.480 -0.000 0.000 0.278 159 M C -2.005 174.068 176.300 -0.379 0.000 1.040 159 M CA -0.377 54.670 55.300 -0.423 0.000 0.969 159 M CB 1.739 34.276 32.600 -0.106 0.000 1.694 159 M HN 0.712 nan 8.290 nan 0.000 0.472 160 W N 2.413 123.815 121.300 0.170 0.000 2.655 160 W HA 0.324 4.984 4.660 -0.000 0.000 0.358 160 W C 0.553 177.170 176.519 0.162 0.000 1.100 160 W CA -0.430 57.001 57.345 0.143 0.000 1.195 160 W CB 0.935 30.455 29.460 0.100 0.000 1.403 160 W HN 0.644 nan 8.180 nan 0.000 0.589 161 D N -0.429 120.187 120.400 0.360 0.000 2.325 161 D HA -0.012 4.628 4.640 -0.000 0.000 0.225 161 D C 0.217 176.649 176.300 0.221 0.000 1.096 161 D CA 0.141 54.300 54.000 0.265 0.000 0.844 161 D CB 0.076 40.987 40.800 0.184 0.000 0.925 161 D HN 0.156 nan 8.370 nan 0.000 0.513 162 S N -1.199 114.632 115.700 0.218 0.000 2.595 162 S HA 0.495 4.964 4.470 -0.000 0.000 0.281 162 S C -0.516 174.115 174.600 0.053 0.000 1.117 162 S CA -0.901 57.362 58.200 0.105 0.000 0.873 162 S CB 1.936 65.167 63.200 0.052 0.000 1.108 162 S HN -0.098 nan 8.310 nan 0.000 0.477 163 V N 2.663 122.563 119.914 -0.023 0.000 2.446 163 V HA 0.190 4.310 4.120 -0.000 0.000 0.276 163 V C -0.148 175.863 176.094 -0.138 0.000 1.030 163 V CA -0.261 61.989 62.300 -0.084 0.000 1.033 163 V CB -0.043 31.718 31.823 -0.104 0.000 0.993 163 V HN 0.727 nan 8.190 nan 0.000 0.477 164 L N 10.097 131.193 121.223 -0.211 0.000 2.380 164 L HA 0.365 4.704 4.340 -0.000 0.000 0.273 164 L C -1.620 175.066 176.870 -0.306 0.000 1.138 164 L CA -0.927 53.707 54.840 -0.343 0.000 0.832 164 L CB 0.716 42.435 42.059 -0.565 0.000 1.124 164 L HN 0.465 nan 8.230 nan 0.000 0.454 165 P HA 0.172 nan 4.420 nan 0.000 0.274 165 P C -2.273 174.805 177.300 -0.370 0.000 1.237 165 P CA -1.411 61.542 63.100 -0.244 0.000 0.793 165 P CB 0.190 31.779 31.700 -0.186 0.000 0.977 166 P HA -0.235 nan 4.420 nan 0.000 0.217 166 P C 1.179 178.206 177.300 -0.454 0.000 1.158 166 P CA 1.829 64.607 63.100 -0.536 0.000 0.887 166 P CB -0.036 31.569 31.700 -0.158 0.000 0.792 167 E N -0.601 119.438 120.200 -0.269 0.000 2.118 167 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 167 E C 1.959 178.414 176.600 -0.242 0.000 0.992 167 E CA 1.181 57.458 56.400 -0.206 0.000 0.804 167 E CB -0.754 28.861 29.700 -0.142 0.000 0.741 167 E HN 0.266 nan 8.360 nan 0.000 0.458 168 N N 0.089 118.608 118.700 -0.302 0.000 2.270 168 N HA -0.053 4.687 4.740 -0.000 0.000 0.181 168 N C 1.654 176.938 175.510 -0.377 0.000 1.016 168 N CA 0.701 53.550 53.050 -0.336 0.000 0.870 168 N CB -0.037 38.206 38.487 -0.408 0.000 0.979 168 N HN 0.164 nan 8.380 nan 0.000 0.431 169 I N 0.334 120.622 120.570 -0.470 0.000 2.252 169 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 169 I C 2.024 178.001 176.117 -0.233 0.000 1.102 169 I CA 0.607 61.641 61.300 -0.443 0.000 1.385 169 I CB -0.066 37.423 38.000 -0.852 0.000 1.064 169 I HN 0.056 nan 8.210 nan 0.000 0.414 170 L N -0.209 120.870 121.223 -0.240 0.000 2.079 170 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 170 L C 2.635 179.477 176.870 -0.047 0.000 1.081 170 L CA 1.387 56.183 54.840 -0.073 0.000 0.752 170 L CB -0.333 41.683 42.059 -0.071 0.000 0.896 170 L HN 0.196 nan 8.230 nan 0.000 0.433 171 S N -0.428 115.207 115.700 -0.108 0.000 2.370 171 S HA -0.218 4.252 4.470 -0.000 0.000 0.226 171 S C 2.123 176.665 174.600 -0.096 0.000 1.033 171 S CA 1.211 59.350 58.200 -0.101 0.000 1.011 171 S CB -0.425 62.704 63.200 -0.119 0.000 0.852 171 S HN 0.558 nan 8.310 nan 0.000 0.457 172 A N 0.437 123.206 122.820 -0.086 0.000 1.972 172 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 172 A C 1.964 179.480 177.584 -0.113 0.000 1.169 172 A CA 1.380 53.391 52.037 -0.044 0.000 0.635 172 A CB -0.832 18.231 19.000 0.105 0.000 0.810 172 A HN 0.551 nan 8.150 nan 0.000 0.446 173 Y N 0.467 120.549 120.300 -0.365 0.000 2.293 173 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 173 Y C 2.286 177.990 175.900 -0.327 0.000 1.137 173 Y CA 1.958 59.688 58.100 -0.617 0.000 1.202 173 Y CB -0.541 37.678 38.460 -0.402 0.000 0.990 173 Y HN 0.430 nan 8.280 nan 0.000 0.537 174 Q N -0.700 118.944 119.800 -0.260 0.000 2.230 174 Q HA 0.107 4.447 4.340 -0.000 0.000 0.202 174 Q C 1.496 177.362 176.000 -0.223 0.000 0.963 174 Q CA 1.464 57.102 55.803 -0.275 0.000 0.866 174 Q CB -0.039 28.603 28.738 -0.160 0.000 0.931 174 Q HN 0.625 nan 8.270 nan 0.000 0.452 175 G N -0.297 108.399 108.800 -0.173 0.000 2.159 175 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.170 175 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.170 175 G C 0.042 174.895 174.900 -0.079 0.000 1.007 175 G CA 0.061 45.092 45.100 -0.116 0.000 0.672 175 G HN 0.268 nan 8.290 nan 0.000 0.507 176 T N 0.308 114.806 114.554 -0.093 0.000 3.317 176 T HA 0.628 4.978 4.350 -0.000 0.000 0.361 176 T C -2.334 172.309 174.700 -0.096 0.000 1.499 176 T CA -1.232 60.823 62.100 -0.074 0.000 1.529 176 T CB 2.660 71.495 68.868 -0.054 0.000 0.997 176 T HN 0.249 nan 8.240 nan 0.000 0.624 177 P HA 0.523 nan 4.420 nan 0.000 0.278 177 P C -0.396 176.885 177.300 -0.032 0.000 1.266 177 P CA -0.802 62.215 63.100 -0.139 0.000 0.807 177 P CB 1.179 32.654 31.700 -0.376 0.000 1.094 178 L N 1.367 122.646 121.223 0.093 0.000 2.399 178 L HA 0.381 4.721 4.340 -0.000 0.000 0.266 178 L C -1.995 175.112 176.870 0.395 0.000 1.114 178 L CA -1.852 53.089 54.840 0.168 0.000 0.804 178 L CB -0.041 42.053 42.059 0.060 0.000 1.146 178 L HN 0.265 nan 8.230 nan 0.000 0.451 179 P HA 0.054 nan 4.420 nan 0.000 0.260 179 P C -1.058 176.448 177.300 0.344 0.000 1.185 179 P CA -0.005 63.265 63.100 0.284 0.000 0.763 179 P CB 0.513 32.328 31.700 0.191 0.000 0.776 180 A N 3.669 126.595 122.820 0.176 0.000 2.331 180 A HA 0.269 4.589 4.320 -0.000 0.000 0.283 180 A C 0.931 178.520 177.584 0.008 0.000 1.142 180 A CA -0.488 51.463 52.037 -0.143 0.000 0.812 180 A CB 0.163 18.851 19.000 -0.520 0.000 1.074 180 A HN 0.574 nan 8.150 nan 0.000 0.497 181 N N 1.889 120.620 118.700 0.051 0.000 2.392 181 N HA 0.062 4.802 4.740 -0.000 0.000 0.177 181 N C 0.774 176.311 175.510 0.045 0.000 1.066 181 N CA 0.767 53.861 53.050 0.073 0.000 0.895 181 N CB -0.098 38.458 38.487 0.115 0.000 0.988 181 N HN 0.630 nan 8.380 nan 0.000 0.457 182 I N -1.033 119.550 120.570 0.021 0.000 2.962 182 I HA 0.148 4.318 4.170 -0.000 0.000 0.246 182 I C -0.380 175.748 176.117 0.018 0.000 1.091 182 I CA 0.233 61.556 61.300 0.037 0.000 1.469 182 I CB 0.239 38.282 38.000 0.071 0.000 1.324 182 I HN -0.026 nan 8.210 nan 0.000 0.461 183 L N 1.931 123.137 121.223 -0.028 0.000 2.401 183 L HA 0.409 4.749 4.340 -0.000 0.000 0.263 183 L C -0.946 175.881 176.870 -0.071 0.000 1.004 183 L CA -0.163 54.672 54.840 -0.010 0.000 0.881 183 L CB 0.701 42.788 42.059 0.047 0.000 1.219 183 L HN 0.033 nan 8.230 nan 0.000 0.441 184 D N 1.673 122.057 120.400 -0.027 0.000 2.198 184 D HA 0.032 4.672 4.640 -0.000 0.000 0.245 184 D C 0.530 176.796 176.300 -0.057 0.000 1.079 184 D CA -0.297 53.688 54.000 -0.024 0.000 0.854 184 D CB 1.382 42.226 40.800 0.073 0.000 1.148 184 D HN 0.563 nan 8.370 nan 0.000 0.456 185 W N 3.386 124.324 121.300 -0.603 0.000 2.402 185 W HA -0.096 4.564 4.660 -0.000 0.000 0.286 185 W C 1.041 177.471 176.519 -0.149 0.000 1.221 185 W CA 0.438 57.497 57.345 -0.476 0.000 1.257 185 W CB 0.499 29.430 29.460 -0.883 0.000 1.120 185 W HN 0.535 nan 8.180 nan 0.000 0.551 186 Q N -0.384 119.453 119.800 0.062 0.000 2.444 186 Q HA 0.087 4.427 4.340 -0.000 0.000 0.206 186 Q C 0.228 176.269 176.000 0.069 0.000 0.948 186 Q CA 0.543 56.389 55.803 0.072 0.000 0.946 186 Q CB 0.361 29.213 28.738 0.191 0.000 1.027 186 Q HN 0.115 nan 8.270 nan 0.000 0.513 187 A N 0.993 123.852 122.820 0.064 0.000 3.330 187 A HA 0.313 4.633 4.320 -0.000 0.000 0.256 187 A C -1.341 176.292 177.584 0.082 0.000 1.185 187 A CA -0.527 51.606 52.037 0.160 0.000 0.940 187 A CB 0.089 19.205 19.000 0.194 0.000 1.397 187 A HN 0.178 nan 8.150 nan 0.000 0.678 188 L N 1.087 122.343 121.223 0.055 0.000 2.280 188 L HA 0.463 4.803 4.340 -0.000 0.000 0.287 188 L C 0.162 177.149 176.870 0.194 0.000 1.023 188 L CA -0.291 54.599 54.840 0.082 0.000 0.819 188 L CB 1.047 43.111 42.059 0.009 0.000 1.212 188 L HN 0.540 nan 8.230 nan 0.000 0.420 189 N N 4.048 122.821 118.700 0.122 0.000 2.466 189 N HA 0.173 4.913 4.740 -0.000 0.000 0.263 189 N C -0.983 174.585 175.510 0.096 0.000 1.178 189 N CA -0.302 52.795 53.050 0.078 0.000 0.983 189 N CB 0.083 38.580 38.487 0.016 0.000 1.331 189 N HN 0.527 nan 8.380 nan 0.000 0.500 190 Y N 0.081 120.370 120.300 -0.018 0.000 2.654 190 Y HA 0.682 5.232 4.550 -0.000 0.000 0.327 190 Y C -0.489 175.392 175.900 -0.030 0.000 1.122 190 Y CA -1.163 56.910 58.100 -0.045 0.000 1.227 190 Y CB 1.172 39.589 38.460 -0.073 0.000 1.370 190 Y HN 0.157 nan 8.280 nan 0.000 0.528 191 E N 1.403 121.605 120.200 0.003 0.000 2.287 191 E HA 0.392 4.742 4.350 -0.000 0.000 0.274 191 E C -1.718 174.904 176.600 0.037 0.000 0.896 191 E CA -0.531 55.820 56.400 -0.082 0.000 0.788 191 E CB 2.410 32.071 29.700 -0.065 0.000 1.244 191 E HN 0.655 nan 8.360 nan 0.000 0.408 192 I N 2.998 123.596 120.570 0.048 0.000 2.353 192 I HA 0.376 4.546 4.170 -0.000 0.000 0.293 192 I C -0.050 176.035 176.117 -0.054 0.000 0.992 192 I CA -0.329 61.011 61.300 0.067 0.000 1.268 192 I CB 0.939 39.053 38.000 0.190 0.000 1.387 192 I HN 0.219 nan 8.210 nan 0.000 0.478 193 R N 4.045 124.452 120.500 -0.155 0.000 2.538 193 R HA 0.558 4.898 4.340 -0.000 0.000 0.292 193 R C 0.037 176.261 176.300 -0.126 0.000 1.008 193 R CA -0.077 55.896 56.100 -0.212 0.000 0.896 193 R CB 1.994 32.001 30.300 -0.489 0.000 1.187 193 R HN 0.901 nan 8.270 nan 0.000 0.440 194 G N 2.130 110.919 108.800 -0.018 0.000 2.539 194 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.256 194 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.256 194 G C -1.154 173.838 174.900 0.152 0.000 1.233 194 G CA -0.128 45.010 45.100 0.064 0.000 0.936 194 G HN 0.549 nan 8.290 nan 0.000 0.571 195 Y N 1.125 121.433 120.300 0.014 0.000 2.616 195 Y HA 0.537 5.087 4.550 0.000 0.000 0.350 195 Y C 0.478 176.385 175.900 0.012 0.000 1.119 195 Y CA -0.428 57.679 58.100 0.012 0.000 1.467 195 Y CB 0.358 38.829 38.460 0.019 0.000 1.287 195 Y HN 1.051 nan 8.280 nan 0.000 0.504 196 V N 7.746 127.593 119.914 -0.112 0.000 2.697 196 V HA 0.511 4.631 4.120 -0.000 0.000 0.300 196 V C -1.599 174.347 176.094 -0.247 0.000 1.115 196 V CA -0.694 61.415 62.300 -0.319 0.000 0.912 196 V CB 1.228 32.807 31.823 -0.407 0.000 1.024 196 V HN 0.409 nan 8.190 nan 0.000 0.431 197 I N 6.430 126.804 120.570 -0.327 0.000 2.750 197 I HA 0.544 4.714 4.170 -0.000 0.000 0.308 197 I C -0.039 175.926 176.117 -0.253 0.000 1.016 197 I CA -0.883 60.278 61.300 -0.232 0.000 1.098 197 I CB 1.945 39.808 38.000 -0.228 0.000 1.279 197 I HN 0.520 nan 8.210 nan 0.000 0.454 198 I N 4.635 125.056 120.570 -0.249 0.000 2.331 198 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 198 I C 0.191 176.202 176.117 -0.177 0.000 0.998 198 I CA -0.030 61.078 61.300 -0.319 0.000 1.267 198 I CB 0.546 38.312 38.000 -0.390 0.000 1.386 198 I HN 0.318 nan 8.210 nan 0.000 0.476 199 K N 7.046 127.369 120.400 -0.128 0.000 2.508 199 K HA 0.511 4.831 4.320 -0.000 0.000 0.260 199 K C -2.728 173.864 176.600 -0.014 0.000 0.949 199 K CA -1.717 54.541 56.287 -0.048 0.000 0.834 199 K CB 2.509 35.007 32.500 -0.003 0.000 1.365 199 K HN 0.155 nan 8.250 nan 0.000 0.437 200 P HA 0.071 nan 4.420 nan 0.000 0.271 200 P C -0.170 177.141 177.300 0.018 0.000 1.216 200 P CA -0.436 62.662 63.100 -0.003 0.000 0.776 200 P CB 0.587 32.281 31.700 -0.010 0.000 0.881 201 L N 4.542 125.740 121.223 -0.041 0.000 2.462 201 L HA 0.017 4.357 4.340 -0.000 0.000 0.272 201 L C 1.045 177.808 176.870 -0.179 0.000 1.166 201 L CA 0.217 54.937 54.840 -0.200 0.000 0.880 201 L CB 0.437 42.279 42.059 -0.361 0.000 1.142 201 L HN 0.296 nan 8.230 nan 0.000 0.473 202 V N 2.770 122.615 119.914 -0.116 0.000 3.562 202 V HA 0.083 4.203 4.120 -0.000 0.000 0.270 202 V C 1.402 177.526 176.094 0.049 0.000 1.418 202 V CA 0.085 62.392 62.300 0.011 0.000 1.033 202 V CB -0.356 31.543 31.823 0.127 0.000 0.820 202 V HN 0.968 nan 8.190 nan 0.000 0.441 203 W N 1.089 122.392 121.300 0.004 0.000 2.453 203 W HA 0.350 5.010 4.660 -0.000 0.000 0.289 203 W C 0.893 177.366 176.519 -0.077 0.000 1.215 203 W CA 0.306 57.614 57.345 -0.063 0.000 1.297 203 W CB -1.249 28.103 29.460 -0.180 0.000 1.113 203 W HN 0.076 nan 8.180 nan 0.000 0.551 204 V N 0.000 119.795 119.914 -0.199 0.000 2.409 204 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 204 V CA 0.000 62.200 62.300 -0.168 0.000 1.235 204 V CB 0.000 31.634 31.823 -0.315 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556