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 3ksu_1_B DATA FIRST_RESID 3 DATA SEQUENCE KYHDLKNKVI VIAGGIKNLG ALTAKTFALE SVNLVLHYHQ AKDSDTANKL DATA SEQUENCE KDELEDQGAK VALYQSDLSN EEEVAKLFDF AEKEFGKVDI AINTVGKVLK DATA SEQUENCE KPIVETSEAE FDAMDTINNK VAYFFIKQAA KHMNPNGHII TIATSLLAAY DATA SEQUENCE TGFYSTXXXX XAPVEHYTRA ASKELMKQQI SVNAIAPGPM DTSFXXXXXX DATA SEQUENCE XXXXXXXXXX XXXNQLTKIE DIAPIIKFLT TDGWWINGQT IFANGGY 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.391 176.600 -0.349 0.000 0.988 3 K CA 0.000 55.558 56.287 -1.216 0.000 0.838 3 K CB 0.000 32.021 32.500 -0.798 0.000 1.064 4 Y N 2.562 122.677 120.300 -0.309 0.000 2.442 4 Y HA 0.076 4.629 4.550 0.005 0.000 0.330 4 Y C 1.927 177.793 175.900 -0.057 0.000 1.129 4 Y CA -0.069 57.981 58.100 -0.083 0.000 1.365 4 Y CB 0.339 38.801 38.460 0.005 0.000 1.233 4 Y HN 0.497 nan 8.280 nan 0.000 0.529 5 H N 1.539 120.637 119.070 0.048 0.000 2.261 5 H HA -0.040 4.518 4.556 0.004 0.000 0.301 5 H C -0.304 175.023 175.328 -0.003 0.000 1.067 5 H CA 1.661 57.707 56.048 -0.004 0.000 1.297 5 H CB 0.650 30.389 29.762 -0.038 0.000 1.377 5 H HN 0.607 nan 8.280 nan 0.000 0.492 6 D N -0.508 119.946 120.400 0.090 0.000 2.533 6 D HA 0.199 4.841 4.640 0.004 0.000 0.247 6 D C 0.600 176.865 176.300 -0.059 0.000 1.056 6 D CA -0.568 53.445 54.000 0.021 0.000 1.054 6 D CB 2.159 42.961 40.800 0.003 0.000 1.400 6 D HN 0.053 nan 8.370 nan 0.000 0.533 7 L N -0.052 121.164 121.223 -0.012 0.000 2.607 7 L HA 0.075 4.417 4.340 0.004 0.000 0.228 7 L C 0.631 177.467 176.870 -0.056 0.000 1.123 7 L CA 0.126 54.953 54.840 -0.021 0.000 0.890 7 L CB 0.120 42.251 42.059 0.119 0.000 1.103 7 L HN -0.024 nan 8.230 nan 0.000 0.468 8 K N 1.485 121.848 120.400 -0.061 0.000 2.382 8 K HA 0.039 4.361 4.320 0.004 0.000 0.275 8 K C 0.410 176.949 176.600 -0.102 0.000 1.009 8 K CA 0.009 56.259 56.287 -0.063 0.000 0.970 8 K CB 0.444 32.918 32.500 -0.044 0.000 0.934 8 K HN 0.148 nan 8.250 nan 0.000 0.479 9 N N 0.508 119.149 118.700 -0.099 0.000 2.863 9 N HA -0.183 4.559 4.740 0.004 0.000 0.245 9 N C -0.638 174.783 175.510 -0.147 0.000 1.001 9 N CA 1.169 54.149 53.050 -0.116 0.000 0.901 9 N CB -0.740 37.689 38.487 -0.097 0.000 1.124 9 N HN 0.566 nan 8.380 nan 0.000 0.582 10 K N 1.009 121.313 120.400 -0.160 0.000 2.144 10 K HA 0.460 4.782 4.320 0.004 0.000 0.270 10 K C 0.241 176.729 176.600 -0.187 0.000 1.005 10 K CA -0.461 55.726 56.287 -0.167 0.000 0.932 10 K CB 1.756 34.149 32.500 -0.177 0.000 1.021 10 K HN -0.168 nan 8.250 nan 0.000 0.462 11 V N 4.854 124.681 119.914 -0.145 0.000 2.350 11 V HA 0.339 4.461 4.120 0.004 0.000 0.276 11 V C 0.000 176.038 176.094 -0.094 0.000 1.028 11 V CA -0.573 61.636 62.300 -0.152 0.000 0.860 11 V CB 0.560 32.347 31.823 -0.061 0.000 0.990 11 V HN 0.565 nan 8.190 nan 0.000 0.453 12 I N 5.349 125.841 120.570 -0.130 0.000 2.418 12 I HA 0.459 4.632 4.170 0.004 0.000 0.287 12 I C -0.595 175.510 176.117 -0.020 0.000 1.008 12 I CA -0.788 60.437 61.300 -0.125 0.000 1.104 12 I CB 2.180 39.986 38.000 -0.324 0.000 1.264 12 I HN 0.244 nan 8.210 nan 0.000 0.438 13 V N 7.440 127.386 119.914 0.054 0.000 2.370 13 V HA 0.457 4.579 4.120 0.004 0.000 0.283 13 V C -0.013 176.181 176.094 0.168 0.000 1.023 13 V CA -0.359 61.995 62.300 0.090 0.000 0.857 13 V CB 1.625 33.461 31.823 0.022 0.000 0.985 13 V HN 0.473 nan 8.190 nan 0.000 0.443 14 I N 4.420 125.086 120.570 0.161 0.000 2.382 14 I HA 0.595 4.767 4.170 0.004 0.000 0.285 14 I C 0.475 176.725 176.117 0.221 0.000 1.007 14 I CA -0.530 60.884 61.300 0.191 0.000 1.142 14 I CB 1.722 39.820 38.000 0.163 0.000 1.289 14 I HN 0.640 nan 8.210 nan 0.000 0.453 15 A N 4.617 127.563 122.820 0.212 0.000 2.362 15 A HA 0.587 4.910 4.320 0.004 0.000 0.276 15 A C 1.006 178.744 177.584 0.257 0.000 1.153 15 A CA 0.282 52.452 52.037 0.221 0.000 0.813 15 A CB 0.075 19.099 19.000 0.041 0.000 1.081 15 A HN 1.201 nan 8.150 nan 0.000 0.507 16 G N 1.667 110.717 108.800 0.418 0.000 2.353 16 G HA2 0.013 3.976 3.960 0.004 0.000 0.294 16 G HA3 0.013 3.976 3.960 0.004 0.000 0.294 16 G C 0.725 175.751 174.900 0.210 0.000 1.077 16 G CA 0.506 45.789 45.100 0.305 0.000 1.098 16 G HN 1.837 nan 8.290 nan 0.000 0.511 17 G N -0.728 108.186 108.800 0.191 0.000 3.126 17 G HA2 0.420 4.383 3.960 0.004 0.000 0.224 17 G HA3 0.420 4.383 3.960 0.004 0.000 0.224 17 G C 1.406 176.374 174.900 0.114 0.000 1.142 17 G CA 0.767 45.961 45.100 0.157 0.000 0.759 17 G HN 1.299 nan 8.290 nan 0.000 0.550 18 I N -2.091 118.532 120.570 0.087 0.000 4.035 18 I HA 0.482 4.655 4.170 0.004 0.000 0.321 18 I C 0.584 176.721 176.117 0.033 0.000 1.289 18 I CA -0.300 61.013 61.300 0.021 0.000 1.236 18 I CB 0.520 38.460 38.000 -0.100 0.000 1.076 18 I HN -0.012 nan 8.210 nan 0.000 0.418 19 K N 0.353 120.799 120.400 0.076 0.000 2.400 19 K HA 0.515 4.838 4.320 0.004 0.000 0.246 19 K C -0.338 176.343 176.600 0.135 0.000 0.995 19 K CA -0.716 55.624 56.287 0.088 0.000 0.840 19 K CB 1.298 33.846 32.500 0.079 0.000 1.293 19 K HN -0.013 nan 8.250 nan 0.000 0.445 20 N N -0.384 118.413 118.700 0.163 0.000 1.188 20 N HA -0.310 4.432 4.740 0.004 0.000 0.128 20 N C 0.857 176.475 175.510 0.180 0.000 0.759 20 N CA 1.627 54.835 53.050 0.264 0.000 0.905 20 N CB -1.295 37.453 38.487 0.435 0.000 1.156 20 N HN 0.663 nan 8.380 nan 0.000 0.553 21 L N 1.670 122.972 121.223 0.131 0.000 2.046 21 L HA 0.042 4.385 4.340 0.004 0.000 0.208 21 L C 2.365 179.286 176.870 0.085 0.000 1.077 21 L CA 2.902 57.775 54.840 0.054 0.000 0.747 21 L CB -1.186 40.860 42.059 -0.022 0.000 0.896 21 L HN 0.626 nan 8.230 nan 0.000 0.432 22 G N -1.104 107.761 108.800 0.109 0.000 2.418 22 G HA2 -0.265 3.698 3.960 0.004 0.000 0.217 22 G HA3 -0.265 3.698 3.960 0.004 0.000 0.217 22 G C 1.606 176.581 174.900 0.124 0.000 1.158 22 G CA 0.868 46.043 45.100 0.126 0.000 0.771 22 G HN 0.646 nan 8.290 nan 0.000 0.545 23 A N 0.361 123.246 122.820 0.108 0.000 1.877 23 A HA 0.048 4.370 4.320 0.004 0.000 0.216 23 A C 2.363 180.000 177.584 0.087 0.000 1.186 23 A CA 1.704 53.795 52.037 0.090 0.000 0.620 23 A CB -0.486 18.558 19.000 0.074 0.000 0.822 23 A HN 0.415 nan 8.150 nan 0.000 0.443 24 L N -0.156 121.117 121.223 0.082 0.000 2.046 24 L HA -0.107 4.236 4.340 0.004 0.000 0.208 24 L C 2.504 179.411 176.870 0.062 0.000 1.077 24 L CA 2.733 57.611 54.840 0.062 0.000 0.747 24 L CB -1.033 41.057 42.059 0.052 0.000 0.896 24 L HN 0.397 nan 8.230 nan 0.000 0.432 25 T N -0.159 114.451 114.554 0.093 0.000 2.684 25 T HA -0.196 4.156 4.350 0.004 0.000 0.267 25 T C 1.925 176.768 174.700 0.237 0.000 1.036 25 T CA 1.441 63.626 62.100 0.142 0.000 1.148 25 T CB -0.617 68.377 68.868 0.210 0.000 0.863 25 T HN 0.519 nan 8.240 nan 0.000 0.436 26 A N 1.843 124.792 122.820 0.216 0.000 1.883 26 A HA -0.184 4.138 4.320 0.004 0.000 0.217 26 A C 2.256 179.940 177.584 0.166 0.000 1.186 26 A CA 1.820 53.984 52.037 0.212 0.000 0.624 26 A CB -0.510 18.578 19.000 0.147 0.000 0.822 26 A HN 0.489 nan 8.150 nan 0.000 0.444 27 K N -0.967 119.496 120.400 0.105 0.000 2.147 27 K HA -0.080 4.242 4.320 0.004 0.000 0.205 27 K C 2.026 178.652 176.600 0.043 0.000 1.049 27 K CA 1.647 57.975 56.287 0.067 0.000 0.936 27 K CB -0.304 32.223 32.500 0.046 0.000 0.722 27 K HN 0.522 nan 8.250 nan 0.000 0.446 28 T N 0.661 115.219 114.554 0.007 0.000 2.812 28 T HA -0.066 4.286 4.350 0.004 0.000 0.264 28 T C 1.490 176.116 174.700 -0.122 0.000 1.042 28 T CA 1.074 63.115 62.100 -0.099 0.000 1.140 28 T CB -0.226 68.516 68.868 -0.209 0.000 0.870 28 T HN 0.054 nan 8.240 nan 0.000 0.445 29 F N 1.710 121.681 119.950 0.035 0.000 2.206 29 F HA 0.205 4.735 4.527 0.004 0.000 0.298 29 F C 2.500 178.310 175.800 0.016 0.000 1.090 29 F CA 0.352 58.369 58.000 0.029 0.000 1.323 29 F CB -0.633 38.388 39.000 0.034 0.000 1.028 29 F HN 0.107 nan 8.300 nan 0.000 0.492 30 A N -0.251 122.680 122.820 0.185 0.000 2.255 30 A HA 0.029 4.351 4.320 0.004 0.000 0.206 30 A C 2.007 179.630 177.584 0.065 0.000 1.193 30 A CA 0.509 52.608 52.037 0.105 0.000 0.794 30 A CB -1.169 17.882 19.000 0.085 0.000 0.794 30 A HN 0.436 nan 8.150 nan 0.000 0.481 31 L N -1.053 120.205 121.223 0.058 0.000 2.217 31 L HA -0.045 4.297 4.340 0.004 0.000 0.211 31 L C 0.991 177.883 176.870 0.036 0.000 1.107 31 L CA 0.788 55.649 54.840 0.035 0.000 0.783 31 L CB -0.103 41.967 42.059 0.018 0.000 0.919 31 L HN 0.424 nan 8.230 nan 0.000 0.442 32 E N -1.460 118.771 120.200 0.051 0.000 2.243 32 E HA 0.220 4.573 4.350 0.004 0.000 0.260 32 E C -0.209 176.407 176.600 0.025 0.000 0.985 32 E CA -0.502 55.920 56.400 0.038 0.000 0.858 32 E CB 1.502 31.229 29.700 0.046 0.000 1.210 32 E HN -0.187 nan 8.360 nan 0.000 0.411 33 S N 1.396 117.097 115.700 0.001 0.000 3.919 33 S HA 0.130 4.603 4.470 0.004 0.000 0.245 33 S C -0.120 174.449 174.600 -0.052 0.000 1.344 33 S CA -0.544 57.645 58.200 -0.019 0.000 0.896 33 S CB -0.929 62.258 63.200 -0.021 0.000 1.557 33 S HN 0.337 nan 8.310 nan 0.000 0.468 34 V N 0.644 120.527 119.914 -0.053 0.000 2.837 34 V HA 0.577 4.699 4.120 0.004 0.000 0.310 34 V C -0.128 175.839 176.094 -0.211 0.000 1.059 34 V CA -1.145 61.089 62.300 -0.111 0.000 1.004 34 V CB 1.157 32.946 31.823 -0.056 0.000 1.045 34 V HN 0.422 nan 8.190 nan 0.000 0.465 35 N N 3.046 121.518 118.700 -0.381 0.000 2.457 35 N HA 0.514 5.256 4.740 0.004 0.000 0.250 35 N C -1.061 174.100 175.510 -0.582 0.000 0.982 35 N CA -0.103 52.475 53.050 -0.787 0.000 0.941 35 N CB 1.730 39.352 38.487 -1.440 0.000 1.120 35 N HN 0.650 nan 8.380 nan 0.000 0.505 36 L N 1.902 122.965 121.223 -0.268 0.000 2.307 36 L HA 0.466 4.808 4.340 0.004 0.000 0.284 36 L C -0.223 176.787 176.870 0.235 0.000 1.023 36 L CA -0.906 53.930 54.840 -0.006 0.000 0.810 36 L CB 1.803 43.890 42.059 0.046 0.000 1.231 36 L HN 0.083 nan 8.230 nan 0.000 0.423 37 V N 5.533 125.586 119.914 0.231 0.000 2.334 37 V HA 0.365 4.487 4.120 0.004 0.000 0.281 37 V C -0.084 176.141 176.094 0.219 0.000 1.016 37 V CA -0.380 62.095 62.300 0.292 0.000 0.832 37 V CB 1.475 33.453 31.823 0.258 0.000 0.999 37 V HN 0.494 nan 8.190 nan 0.000 0.439 38 L N 5.416 126.786 121.223 0.245 0.000 2.295 38 L HA 0.484 4.826 4.340 0.004 0.000 0.281 38 L C 0.255 177.292 176.870 0.280 0.000 1.018 38 L CA -0.452 54.523 54.840 0.225 0.000 0.841 38 L CB 0.845 43.010 42.059 0.176 0.000 1.218 38 L HN 0.664 nan 8.230 nan 0.000 0.424 39 H N 4.398 123.572 119.070 0.173 0.000 2.652 39 H HA 0.247 4.805 4.556 0.004 0.000 0.349 39 H C -1.487 173.959 175.328 0.196 0.000 1.099 39 H CA -0.168 55.967 56.048 0.146 0.000 1.417 39 H CB 1.156 30.951 29.762 0.055 0.000 1.457 39 H HN 0.530 nan 8.280 nan 0.000 0.568 40 Y N 2.321 122.095 120.300 -0.877 0.000 2.524 40 Y HA 0.280 4.832 4.550 0.004 0.000 0.347 40 Y C 0.377 175.770 175.900 -0.844 0.000 1.005 40 Y CA -1.157 56.521 58.100 -0.703 0.000 1.025 40 Y CB 0.754 39.063 38.460 -0.252 0.000 1.275 40 Y HN 0.566 nan 8.280 nan 0.000 0.460 41 H N 1.050 119.942 119.070 -0.297 0.000 2.363 41 H HA 0.070 4.628 4.556 0.004 0.000 0.301 41 H C -0.447 174.808 175.328 -0.122 0.000 1.074 41 H CA 1.501 57.475 56.048 -0.124 0.000 1.354 41 H CB 0.529 30.326 29.762 0.058 0.000 1.397 41 H HN 0.692 nan 8.280 nan 0.000 0.516 42 Q N -0.402 119.456 119.800 0.097 0.000 2.316 42 Q HA 0.448 4.791 4.340 0.004 0.000 0.264 42 Q C 0.561 176.625 176.000 0.106 0.000 0.987 42 Q CA -0.364 55.487 55.803 0.080 0.000 0.852 42 Q CB 2.227 31.029 28.738 0.106 0.000 1.287 42 Q HN 0.157 nan 8.270 nan 0.000 0.448 43 A N 3.276 126.109 122.820 0.022 0.000 2.019 43 A HA -0.225 4.097 4.320 0.004 0.000 0.219 43 A C 1.750 179.398 177.584 0.108 0.000 1.164 43 A CA 1.681 53.749 52.037 0.052 0.000 0.644 43 A CB -0.328 18.660 19.000 -0.019 0.000 0.805 43 A HN 0.804 nan 8.150 nan 0.000 0.449 44 K N -0.913 119.534 120.400 0.077 0.000 2.439 44 K HA -0.047 4.275 4.320 0.004 0.000 0.197 44 K C -0.089 176.543 176.600 0.053 0.000 1.041 44 K CA 1.302 57.621 56.287 0.054 0.000 0.970 44 K CB -0.029 32.491 32.500 0.034 0.000 0.773 44 K HN 0.188 nan 8.250 nan 0.000 0.479 45 D N 1.452 121.909 120.400 0.095 0.000 2.358 45 D HA 0.005 4.647 4.640 0.004 0.000 0.224 45 D C 1.204 177.422 176.300 -0.136 0.000 1.123 45 D CA 0.338 54.348 54.000 0.016 0.000 0.833 45 D CB 0.768 41.603 40.800 0.058 0.000 0.946 45 D HN 0.394 nan 8.370 nan 0.000 0.505 46 S N 0.112 115.795 115.700 -0.028 0.000 2.383 46 S HA -0.134 4.339 4.470 0.004 0.000 0.227 46 S C 1.443 175.960 174.600 -0.138 0.000 1.026 46 S CA 0.767 58.906 58.200 -0.101 0.000 0.981 46 S CB 0.118 63.367 63.200 0.083 0.000 0.818 46 S HN 0.012 nan 8.310 nan 0.000 0.472 47 D N 1.411 121.764 120.400 -0.078 0.000 2.224 47 D HA 0.020 4.663 4.640 0.004 0.000 0.205 47 D C 1.796 178.047 176.300 -0.082 0.000 0.965 47 D CA 1.248 55.210 54.000 -0.063 0.000 0.852 47 D CB -0.484 40.296 40.800 -0.032 0.000 0.947 47 D HN 0.455 nan 8.370 nan 0.000 0.494 48 T N 0.644 115.134 114.554 -0.107 0.000 2.812 48 T HA -0.046 4.306 4.350 0.004 0.000 0.264 48 T C 2.054 176.659 174.700 -0.159 0.000 1.042 48 T CA 1.190 63.225 62.100 -0.108 0.000 1.140 48 T CB -0.065 68.748 68.868 -0.092 0.000 0.870 48 T HN 0.155 nan 8.240 nan 0.000 0.445 49 A N 2.540 125.183 122.820 -0.296 0.000 1.877 49 A HA -0.139 4.184 4.320 0.004 0.000 0.216 49 A C 2.254 179.726 177.584 -0.186 0.000 1.186 49 A CA 1.374 53.186 52.037 -0.374 0.000 0.620 49 A CB -0.595 17.879 19.000 -0.876 0.000 0.822 49 A HN 0.415 nan 8.150 nan 0.000 0.443 50 N N -0.344 118.272 118.700 -0.140 0.000 2.244 50 N HA -0.143 4.599 4.740 0.004 0.000 0.183 50 N C 1.741 177.229 175.510 -0.037 0.000 1.016 50 N CA 1.383 54.397 53.050 -0.059 0.000 0.866 50 N CB -0.230 38.234 38.487 -0.038 0.000 0.980 50 N HN 0.645 nan 8.380 nan 0.000 0.430 51 K N 1.045 121.417 120.400 -0.047 0.000 2.025 51 K HA -0.089 4.234 4.320 0.004 0.000 0.207 51 K C 2.103 178.692 176.600 -0.018 0.000 1.049 51 K CA 0.760 57.031 56.287 -0.028 0.000 0.933 51 K CB -0.130 32.352 32.500 -0.030 0.000 0.714 51 K HN -0.020 nan 8.250 nan 0.000 0.438 52 L N 1.894 123.100 121.223 -0.028 0.000 2.093 52 L HA -0.157 4.185 4.340 0.004 0.000 0.208 52 L C 2.468 179.344 176.870 0.010 0.000 1.085 52 L CA 1.675 56.511 54.840 -0.008 0.000 0.755 52 L CB -0.378 41.672 42.059 -0.015 0.000 0.904 52 L HN 0.150 nan 8.230 nan 0.000 0.435 53 K N -0.681 119.722 120.400 0.005 0.000 2.032 53 K HA -0.237 4.086 4.320 0.004 0.000 0.209 53 K C 1.753 178.372 176.600 0.032 0.000 1.048 53 K CA 1.952 58.258 56.287 0.031 0.000 0.927 53 K CB -0.276 32.243 32.500 0.033 0.000 0.712 53 K HN 0.332 nan 8.250 nan 0.000 0.441 54 D N 0.941 121.353 120.400 0.019 0.000 2.104 54 D HA -0.205 4.437 4.640 0.004 0.000 0.194 54 D C 1.894 178.207 176.300 0.021 0.000 0.994 54 D CA 1.874 55.885 54.000 0.019 0.000 0.830 54 D CB -0.133 40.674 40.800 0.011 0.000 0.959 54 D HN 0.627 nan 8.370 nan 0.000 0.452 55 E N 0.332 120.544 120.200 0.019 0.000 2.208 55 E HA -0.088 4.265 4.350 0.004 0.000 0.193 55 E C 2.222 178.839 176.600 0.028 0.000 0.988 55 E CA 0.512 56.925 56.400 0.021 0.000 0.828 55 E CB -0.375 29.335 29.700 0.018 0.000 0.763 55 E HN 0.259 nan 8.360 nan 0.000 0.478 56 L N 0.794 122.038 121.223 0.035 0.000 2.179 56 L HA -0.024 4.319 4.340 0.004 0.000 0.208 56 L C 2.426 179.321 176.870 0.042 0.000 1.096 56 L CA 0.674 55.540 54.840 0.044 0.000 0.779 56 L CB -0.224 41.868 42.059 0.056 0.000 0.922 56 L HN 0.096 nan 8.230 nan 0.000 0.443 57 E N 0.296 120.521 120.200 0.042 0.000 2.150 57 E HA -0.175 4.178 4.350 0.004 0.000 0.193 57 E C 0.945 177.563 176.600 0.031 0.000 0.985 57 E CA 0.933 57.357 56.400 0.040 0.000 0.814 57 E CB -0.069 29.656 29.700 0.043 0.000 0.752 57 E HN 0.494 nan 8.360 nan 0.000 0.466 58 D N 0.268 120.684 120.400 0.027 0.000 2.336 58 D HA -0.033 4.610 4.640 0.004 0.000 0.229 58 D C 1.415 177.728 176.300 0.021 0.000 1.061 58 D CA 0.395 54.408 54.000 0.022 0.000 0.875 58 D CB 0.232 41.044 40.800 0.019 0.000 0.904 58 D HN 0.097 nan 8.370 nan 0.000 0.525 59 Q N -0.736 119.079 119.800 0.025 0.000 2.391 59 Q HA 0.260 4.602 4.340 0.004 0.000 0.211 59 Q C 1.280 177.293 176.000 0.022 0.000 0.908 59 Q CA 0.729 56.547 55.803 0.024 0.000 0.920 59 Q CB 0.900 29.656 28.738 0.031 0.000 1.056 59 Q HN 0.257 nan 8.270 nan 0.000 0.523 60 G N -1.316 107.497 108.800 0.022 0.000 2.205 60 G HA2 -0.077 3.886 3.960 0.004 0.000 0.180 60 G HA3 -0.077 3.886 3.960 0.004 0.000 0.180 60 G C -0.036 174.871 174.900 0.012 0.000 1.004 60 G CA -0.210 44.900 45.100 0.016 0.000 0.670 60 G HN 0.457 nan 8.290 nan 0.000 0.496 61 A N 0.601 123.432 122.820 0.018 0.000 2.303 61 A HA 0.750 5.073 4.320 0.004 0.000 0.317 61 A C 0.183 177.780 177.584 0.023 0.000 1.149 61 A CA -0.484 51.558 52.037 0.008 0.000 0.822 61 A CB 0.823 19.834 19.000 0.019 0.000 1.131 61 A HN 0.149 nan 8.150 nan 0.000 0.493 62 K N 1.305 121.706 120.400 0.002 0.000 2.201 62 K HA 0.528 4.850 4.320 0.004 0.000 0.278 62 K C -1.080 175.616 176.600 0.159 0.000 1.027 62 K CA -0.355 55.984 56.287 0.087 0.000 0.909 62 K CB 1.547 34.116 32.500 0.115 0.000 1.062 62 K HN 0.319 nan 8.250 nan 0.000 0.465 63 V N 1.506 121.563 119.914 0.239 0.000 2.531 63 V HA 0.519 4.642 4.120 0.004 0.000 0.301 63 V C -0.577 175.689 176.094 0.288 0.000 1.034 63 V CA -1.051 61.401 62.300 0.253 0.000 0.865 63 V CB 1.757 33.670 31.823 0.151 0.000 0.995 63 V HN 0.868 nan 8.190 nan 0.000 0.424 64 A N 5.914 128.945 122.820 0.351 0.000 2.331 64 A HA 0.902 5.225 4.320 0.004 0.000 0.320 64 A C -0.828 176.974 177.584 0.363 0.000 1.138 64 A CA -0.514 51.700 52.037 0.296 0.000 0.790 64 A CB 0.842 19.927 19.000 0.142 0.000 1.206 64 A HN 0.796 nan 8.150 nan 0.000 0.470 65 L N 1.485 122.899 121.223 0.318 0.000 2.360 65 L HA 0.536 4.879 4.340 0.004 0.000 0.271 65 L C -0.776 176.214 176.870 0.200 0.000 1.057 65 L CA -0.625 54.388 54.840 0.289 0.000 0.803 65 L CB 1.259 43.473 42.059 0.259 0.000 1.207 65 L HN 0.765 nan 8.230 nan 0.000 0.445 66 Y N 2.181 122.451 120.300 -0.049 0.000 2.301 66 Y HA 0.280 4.833 4.550 0.004 0.000 0.325 66 Y C -0.573 175.047 175.900 -0.468 0.000 1.103 66 Y CA -1.003 56.850 58.100 -0.411 0.000 1.182 66 Y CB 1.382 39.490 38.460 -0.586 0.000 1.139 66 Y HN 0.604 nan 8.280 nan 0.000 0.443 67 Q N 3.962 123.141 119.800 -1.035 0.000 2.256 67 Q HA 0.715 5.057 4.340 0.004 0.000 0.254 67 Q C -1.244 174.215 176.000 -0.903 0.000 0.916 67 Q CA 0.001 55.080 55.803 -1.208 0.000 0.932 67 Q CB 1.922 29.917 28.738 -1.239 0.000 1.207 67 Q HN 0.509 nan 8.270 nan 0.000 0.426 68 S N 2.217 117.601 115.700 -0.527 0.000 2.543 68 S HA 0.265 4.737 4.470 0.004 0.000 0.274 68 S C -0.640 173.974 174.600 0.023 0.000 1.149 68 S CA -0.568 57.511 58.200 -0.202 0.000 0.866 68 S CB 1.088 64.275 63.200 -0.021 0.000 1.111 68 S HN 0.753 nan 8.310 nan 0.000 0.457 69 D N 1.577 122.004 120.400 0.044 0.000 2.144 69 D HA 0.048 4.691 4.640 0.004 0.000 0.199 69 D C 0.801 177.256 176.300 0.258 0.000 0.984 69 D CA 1.043 55.144 54.000 0.167 0.000 0.834 69 D CB -0.161 40.698 40.800 0.099 0.000 0.955 69 D HN 0.499 nan 8.370 nan 0.000 0.465 70 L N 0.139 121.448 121.223 0.143 0.000 3.713 70 L HA -0.246 4.097 4.340 0.004 0.000 0.499 70 L C 0.867 177.852 176.870 0.192 0.000 1.281 70 L CA 0.646 55.551 54.840 0.107 0.000 0.796 70 L CB -1.294 40.706 42.059 -0.099 0.000 1.535 70 L HN 0.162 nan 8.230 nan 0.000 0.851 71 S N -1.985 113.815 115.700 0.166 0.000 2.526 71 S HA 0.378 4.851 4.470 0.004 0.000 0.220 71 S C 0.443 175.161 174.600 0.196 0.000 1.017 71 S CA 0.173 58.478 58.200 0.176 0.000 0.930 71 S CB 0.211 63.492 63.200 0.135 0.000 0.856 71 S HN 0.806 nan 8.310 nan 0.000 0.497 72 N N 0.261 119.058 118.700 0.161 0.000 2.902 72 N HA 0.345 5.087 4.740 0.004 0.000 0.268 72 N C 0.201 175.671 175.510 -0.066 0.000 1.450 72 N CA -0.877 52.247 53.050 0.124 0.000 0.819 72 N CB 0.493 39.008 38.487 0.047 0.000 1.540 72 N HN -0.058 nan 8.380 nan 0.000 0.545 73 E N -0.357 119.514 120.200 -0.548 0.000 2.110 73 E HA -0.270 4.083 4.350 0.004 0.000 0.193 73 E C 1.162 177.590 176.600 -0.287 0.000 0.988 73 E CA 1.221 57.148 56.400 -0.787 0.000 0.804 73 E CB 0.063 28.977 29.700 -1.310 0.000 0.745 73 E HN 0.720 nan 8.360 nan 0.000 0.458 74 E N 0.405 120.492 120.200 -0.187 0.000 2.058 74 E HA -0.247 4.105 4.350 0.004 0.000 0.194 74 E C 1.795 178.379 176.600 -0.026 0.000 0.997 74 E CA 1.482 57.832 56.400 -0.082 0.000 0.801 74 E CB 0.054 29.721 29.700 -0.055 0.000 0.746 74 E HN 0.332 nan 8.360 nan 0.000 0.450 75 E N -0.238 119.959 120.200 -0.005 0.000 2.107 75 E HA -0.123 4.230 4.350 0.004 0.000 0.191 75 E C 2.184 178.813 176.600 0.047 0.000 0.982 75 E CA 1.019 57.444 56.400 0.042 0.000 0.809 75 E CB 0.233 29.966 29.700 0.055 0.000 0.756 75 E HN 0.161 nan 8.360 nan 0.000 0.459 76 V N 1.440 121.383 119.914 0.049 0.000 2.358 76 V HA -0.246 3.877 4.120 0.004 0.000 0.246 76 V C 2.347 178.508 176.094 0.112 0.000 1.047 76 V CA 1.752 64.112 62.300 0.101 0.000 1.035 76 V CB -0.681 31.262 31.823 0.199 0.000 0.658 76 V HN 0.295 nan 8.190 nan 0.000 0.452 77 A N -0.053 122.796 122.820 0.047 0.000 1.902 77 A HA -0.264 4.059 4.320 0.004 0.000 0.217 77 A C 2.291 179.878 177.584 0.004 0.000 1.181 77 A CA 2.135 54.202 52.037 0.050 0.000 0.623 77 A CB -0.454 18.557 19.000 0.018 0.000 0.818 77 A HN 0.533 nan 8.150 nan 0.000 0.443 78 K N -0.875 119.518 120.400 -0.011 0.000 2.097 78 K HA -0.095 4.227 4.320 0.004 0.000 0.206 78 K C 1.896 178.352 176.600 -0.240 0.000 1.049 78 K CA 1.282 57.549 56.287 -0.033 0.000 0.933 78 K CB -0.335 32.210 32.500 0.076 0.000 0.717 78 K HN 0.432 nan 8.250 nan 0.000 0.442 79 L N 0.218 121.219 121.223 -0.370 0.000 2.012 79 L HA -0.135 4.208 4.340 0.004 0.000 0.210 79 L C 1.735 178.204 176.870 -0.669 0.000 1.073 79 L CA 1.806 56.160 54.840 -0.811 0.000 0.748 79 L CB -0.444 41.234 42.059 -0.635 0.000 0.891 79 L HN 0.042 nan 8.230 nan 0.000 0.431 80 F N -0.062 119.632 119.950 -0.426 0.000 2.325 80 F HA -0.092 4.438 4.527 0.005 0.000 0.299 80 F C 2.213 177.631 175.800 -0.636 0.000 1.090 80 F CA 1.095 58.748 58.000 -0.579 0.000 1.392 80 F CB -0.611 37.907 39.000 -0.803 0.000 1.053 80 F HN 0.160 nan 8.300 nan 0.000 0.521 81 D N -0.182 120.034 120.400 -0.305 0.000 2.117 81 D HA -0.208 4.435 4.640 0.004 0.000 0.197 81 D C 2.073 178.319 176.300 -0.089 0.000 0.987 81 D CA 1.083 55.009 54.000 -0.123 0.000 0.829 81 D CB -0.693 40.101 40.800 -0.011 0.000 0.961 81 D HN 0.225 nan 8.370 nan 0.000 0.460 82 F N 1.733 121.511 119.950 -0.286 0.000 2.095 82 F HA -0.216 4.313 4.527 0.004 0.000 0.298 82 F C 2.190 177.843 175.800 -0.246 0.000 1.104 82 F CA 1.839 59.670 58.000 -0.282 0.000 1.232 82 F CB -0.318 38.387 39.000 -0.492 0.000 0.987 82 F HN -0.051 nan 8.300 nan 0.000 0.475 83 A N -0.027 122.658 122.820 -0.226 0.000 1.883 83 A HA -0.220 4.102 4.320 0.004 0.000 0.217 83 A C 2.242 179.738 177.584 -0.146 0.000 1.186 83 A CA 1.876 53.798 52.037 -0.192 0.000 0.624 83 A CB -0.995 17.954 19.000 -0.085 0.000 0.822 83 A HN 0.550 nan 8.150 nan 0.000 0.444 84 E N -0.588 119.556 120.200 -0.094 0.000 2.110 84 E HA -0.205 4.147 4.350 0.004 0.000 0.193 84 E C 2.116 178.666 176.600 -0.083 0.000 0.988 84 E CA 1.304 57.693 56.400 -0.019 0.000 0.804 84 E CB -0.109 29.639 29.700 0.081 0.000 0.745 84 E HN 0.671 nan 8.360 nan 0.000 0.458 85 K N 0.892 121.190 120.400 -0.170 0.000 2.025 85 K HA -0.168 4.155 4.320 0.004 0.000 0.207 85 K C 1.930 178.351 176.600 -0.299 0.000 1.049 85 K CA 1.206 57.372 56.287 -0.202 0.000 0.933 85 K CB 0.076 32.451 32.500 -0.209 0.000 0.714 85 K HN 0.008 nan 8.250 nan 0.000 0.438 86 E N -1.031 118.852 120.200 -0.528 0.000 2.107 86 E HA -0.111 4.241 4.350 0.004 0.000 0.191 86 E C 1.216 177.460 176.600 -0.594 0.000 0.982 86 E CA 1.007 56.972 56.400 -0.725 0.000 0.809 86 E CB 0.192 29.165 29.700 -1.212 0.000 0.756 86 E HN 0.308 nan 8.360 nan 0.000 0.459 87 F N -1.239 118.613 119.950 -0.162 0.000 2.831 87 F HA 0.296 4.826 4.527 0.004 0.000 0.334 87 F C 1.013 176.771 175.800 -0.069 0.000 1.071 87 F CA 0.611 58.550 58.000 -0.101 0.000 1.172 87 F CB 1.026 39.973 39.000 -0.090 0.000 1.054 87 F HN 0.008 nan 8.300 nan 0.000 0.572 88 G N 1.039 109.897 108.800 0.096 0.000 2.627 88 G HA2 -0.196 3.767 3.960 0.004 0.000 0.214 88 G HA3 -0.196 3.767 3.960 0.004 0.000 0.214 88 G C -0.484 174.462 174.900 0.077 0.000 1.331 88 G CA -1.084 44.054 45.100 0.063 0.000 0.891 88 G HN 0.098 nan 8.290 nan 0.000 0.539 89 K N -0.407 120.029 120.400 0.059 0.000 2.436 89 K HA 0.404 4.726 4.320 0.004 0.000 0.275 89 K C 0.787 177.430 176.600 0.072 0.000 0.999 89 K CA -0.214 56.114 56.287 0.070 0.000 0.980 89 K CB 0.840 33.366 32.500 0.042 0.000 0.919 89 K HN 0.531 nan 8.250 nan 0.000 0.484 90 V N 3.307 123.280 119.914 0.099 0.000 2.715 90 V HA -0.049 4.073 4.120 0.004 0.000 0.299 90 V C 0.770 176.912 176.094 0.081 0.000 1.054 90 V CA 0.236 62.597 62.300 0.101 0.000 1.077 90 V CB 1.078 32.999 31.823 0.163 0.000 0.972 90 V HN 0.840 nan 8.190 nan 0.000 0.484 91 D N 2.502 122.948 120.400 0.078 0.000 2.379 91 D HA 0.279 4.921 4.640 0.004 0.000 0.218 91 D C 0.210 176.629 176.300 0.199 0.000 1.006 91 D CA 0.913 54.992 54.000 0.133 0.000 0.893 91 D CB 1.143 42.004 40.800 0.103 0.000 1.019 91 D HN 0.406 nan 8.370 nan 0.000 0.503 92 I N 0.758 121.405 120.570 0.128 0.000 2.571 92 I HA 0.406 4.579 4.170 0.004 0.000 0.289 92 I C -1.184 175.009 176.117 0.126 0.000 1.115 92 I CA -0.779 60.597 61.300 0.126 0.000 1.045 92 I CB 2.481 40.461 38.000 -0.034 0.000 1.238 92 I HN -0.213 nan 8.210 nan 0.000 0.424 93 A N 7.746 130.700 122.820 0.223 0.000 2.319 93 A HA 0.834 5.156 4.320 0.004 0.000 0.310 93 A C -0.912 176.956 177.584 0.473 0.000 1.152 93 A CA -0.441 51.826 52.037 0.384 0.000 0.783 93 A CB 0.828 20.064 19.000 0.394 0.000 1.184 93 A HN 0.492 nan 8.150 nan 0.000 0.474 94 I N 2.420 123.234 120.570 0.407 0.000 2.378 94 I HA 0.312 4.485 4.170 0.004 0.000 0.291 94 I C -0.372 175.713 176.117 -0.054 0.000 0.992 94 I CA -0.750 60.671 61.300 0.202 0.000 1.154 94 I CB 1.508 39.607 38.000 0.164 0.000 1.315 94 I HN 0.660 nan 8.210 nan 0.000 0.448 95 N N 4.101 122.557 118.700 -0.405 0.000 2.546 95 N HA 0.183 4.925 4.740 0.004 0.000 0.238 95 N C 0.903 176.281 175.510 -0.219 0.000 0.984 95 N CA -0.167 52.492 53.050 -0.652 0.000 0.935 95 N CB 0.999 38.804 38.487 -1.137 0.000 1.122 95 N HN 0.725 nan 8.380 nan 0.000 0.510 96 T N -0.273 114.232 114.554 -0.082 0.000 3.044 96 T HA 0.033 4.385 4.350 0.004 0.000 0.255 96 T C 1.250 175.969 174.700 0.031 0.000 1.073 96 T CA 0.762 62.863 62.100 0.002 0.000 1.125 96 T CB -0.122 68.781 68.868 0.058 0.000 0.908 96 T HN 0.120 nan 8.240 nan 0.000 0.480 97 V N 1.198 121.152 119.914 0.067 0.000 3.114 97 V HA 0.653 4.775 4.120 0.004 0.000 0.202 97 V C 1.054 177.215 176.094 0.111 0.000 1.211 97 V CA 1.368 63.751 62.300 0.139 0.000 1.339 97 V CB 0.285 32.275 31.823 0.278 0.000 1.128 97 V HN 1.085 nan 8.190 nan 0.000 0.502 98 G N 1.104 109.989 108.800 0.141 0.000 2.712 98 G HA2 -0.076 3.886 3.960 0.004 0.000 0.686 98 G HA3 -0.076 3.886 3.960 0.004 0.000 0.686 98 G C -0.913 173.953 174.900 -0.056 0.000 1.181 98 G CA -0.399 44.746 45.100 0.075 0.000 0.762 98 G HN 0.547 nan 8.290 nan 0.000 0.641 99 K N 1.048 121.391 120.400 -0.095 0.000 2.436 99 K HA 0.307 4.630 4.320 0.004 0.000 0.282 99 K C 1.438 177.989 176.600 -0.083 0.000 1.044 99 K CA 0.305 56.477 56.287 -0.192 0.000 1.028 99 K CB 0.864 33.317 32.500 -0.077 0.000 0.919 99 K HN 1.211 nan 8.250 nan 0.000 0.474 100 V N 1.066 120.921 119.914 -0.099 0.000 3.596 100 V HA 0.331 4.454 4.120 0.004 0.000 0.288 100 V C 0.593 176.692 176.094 0.009 0.000 1.021 100 V CA -1.020 61.276 62.300 -0.007 0.000 1.020 100 V CB 0.244 32.072 31.823 0.010 0.000 1.243 100 V HN 0.535 nan 8.190 nan 0.000 0.433 101 L N 1.115 122.362 121.223 0.039 0.000 2.290 101 L HA 0.392 4.734 4.340 0.004 0.000 0.284 101 L C 1.226 178.100 176.870 0.007 0.000 1.078 101 L CA -0.071 54.787 54.840 0.029 0.000 0.815 101 L CB 1.187 43.291 42.059 0.076 0.000 1.162 101 L HN 0.764 nan 8.230 nan 0.000 0.435 102 K N 2.101 122.492 120.400 -0.016 0.000 2.078 102 K HA 0.080 4.403 4.320 0.004 0.000 0.203 102 K C 0.573 177.161 176.600 -0.020 0.000 1.043 102 K CA 0.399 56.676 56.287 -0.016 0.000 0.960 102 K CB 0.166 32.652 32.500 -0.023 0.000 0.761 102 K HN 0.353 nan 8.250 nan 0.000 0.448 103 K N 2.123 122.497 120.400 -0.042 0.000 2.237 103 K HA 0.144 4.467 4.320 0.004 0.000 0.270 103 K C -2.514 174.068 176.600 -0.030 0.000 1.015 103 K CA -2.058 54.200 56.287 -0.049 0.000 0.949 103 K CB 0.702 33.147 32.500 -0.091 0.000 0.976 103 K HN -0.208 nan 8.250 nan 0.000 0.472 104 P HA -0.008 nan 4.420 nan 0.000 0.270 104 P C 0.512 177.833 177.300 0.036 0.000 1.223 104 P CA -0.037 63.076 63.100 0.023 0.000 0.785 104 P CB 0.454 32.168 31.700 0.024 0.000 0.923 105 I N 1.428 122.064 120.570 0.111 0.000 2.208 105 I HA -0.238 3.935 4.170 0.004 0.000 0.245 105 I C 2.084 178.303 176.117 0.169 0.000 1.097 105 I CA 1.631 63.059 61.300 0.214 0.000 1.363 105 I CB -0.579 37.582 38.000 0.268 0.000 1.051 105 I HN 0.155 nan 8.210 nan 0.000 0.413 106 V N -0.196 119.799 119.914 0.134 0.000 2.594 106 V HA -0.227 3.895 4.120 0.004 0.000 0.253 106 V C 1.861 177.993 176.094 0.063 0.000 1.069 106 V CA 1.647 64.020 62.300 0.122 0.000 1.082 106 V CB -0.833 31.044 31.823 0.089 0.000 0.680 106 V HN 0.477 nan 8.190 nan 0.000 0.469 107 E N -0.222 119.985 120.200 0.012 0.000 2.479 107 E HA 0.075 4.428 4.350 0.004 0.000 0.193 107 E C 0.131 176.670 176.600 -0.101 0.000 1.049 107 E CA 0.016 56.398 56.400 -0.030 0.000 0.870 107 E CB 0.294 29.975 29.700 -0.032 0.000 0.944 107 E HN 0.520 nan 8.360 nan 0.000 0.492 108 T N 1.006 115.461 114.554 -0.165 0.000 2.779 108 T HA 0.237 4.590 4.350 0.004 0.000 0.280 108 T C 0.073 174.556 174.700 -0.361 0.000 0.987 108 T CA -0.718 61.145 62.100 -0.394 0.000 0.966 108 T CB 1.614 70.001 68.868 -0.801 0.000 0.933 108 T HN 0.040 nan 8.240 nan 0.000 0.442 109 S N 2.225 117.751 115.700 -0.290 0.000 2.652 109 S HA 0.283 4.756 4.470 0.004 0.000 0.270 109 S C 1.109 175.655 174.600 -0.089 0.000 1.243 109 S CA -0.761 57.366 58.200 -0.121 0.000 0.999 109 S CB 0.958 64.121 63.200 -0.062 0.000 0.973 109 S HN 0.701 nan 8.310 nan 0.000 0.544 110 E N 0.861 121.129 120.200 0.114 0.000 2.110 110 E HA -0.151 4.202 4.350 0.004 0.000 0.193 110 E C 2.283 178.960 176.600 0.129 0.000 0.988 110 E CA 1.232 57.768 56.400 0.227 0.000 0.804 110 E CB -0.458 29.388 29.700 0.243 0.000 0.745 110 E HN 0.808 nan 8.360 nan 0.000 0.458 111 A N 1.536 124.384 122.820 0.047 0.000 1.902 111 A HA -0.232 4.090 4.320 0.004 0.000 0.217 111 A C 1.901 179.475 177.584 -0.018 0.000 1.181 111 A CA 1.412 53.459 52.037 0.017 0.000 0.623 111 A CB -0.342 18.657 19.000 -0.001 0.000 0.818 111 A HN 0.176 nan 8.150 nan 0.000 0.443 112 E N -1.327 118.812 120.200 -0.102 0.000 2.152 112 E HA -0.117 4.235 4.350 0.004 0.000 0.192 112 E C 1.603 178.094 176.600 -0.182 0.000 0.983 112 E CA 0.944 57.234 56.400 -0.183 0.000 0.818 112 E CB -0.238 29.277 29.700 -0.307 0.000 0.758 112 E HN 0.663 nan 8.360 nan 0.000 0.467 113 F N 1.287 121.189 119.950 -0.080 0.000 2.146 113 F HA -0.130 4.399 4.527 0.004 0.000 0.298 113 F C 2.095 177.884 175.800 -0.018 0.000 1.096 113 F CA 1.385 59.346 58.000 -0.065 0.000 1.275 113 F CB -0.440 38.502 39.000 -0.097 0.000 1.008 113 F HN -0.015 nan 8.300 nan 0.000 0.480 114 D N -0.330 120.176 120.400 0.177 0.000 2.144 114 D HA -0.139 4.503 4.640 0.004 0.000 0.199 114 D C 2.183 178.526 176.300 0.072 0.000 0.984 114 D CA 1.207 55.272 54.000 0.107 0.000 0.834 114 D CB -0.059 40.788 40.800 0.078 0.000 0.955 114 D HN 0.161 nan 8.370 nan 0.000 0.465 115 A N -0.328 122.521 122.820 0.048 0.000 2.014 115 A HA -0.049 4.274 4.320 0.004 0.000 0.218 115 A C 2.180 179.789 177.584 0.042 0.000 1.163 115 A CA 0.770 52.826 52.037 0.033 0.000 0.652 115 A CB -0.444 18.561 19.000 0.008 0.000 0.808 115 A HN 0.265 nan 8.150 nan 0.000 0.449 116 M N -0.572 119.058 119.600 0.050 0.000 2.175 116 M HA -0.123 4.360 4.480 0.004 0.000 0.264 116 M C 1.310 177.662 176.300 0.086 0.000 1.063 116 M CA 1.381 56.719 55.300 0.064 0.000 1.119 116 M CB -0.381 32.264 32.600 0.075 0.000 1.377 116 M HN 0.291 nan 8.290 nan 0.000 0.415 117 D N -0.168 120.292 120.400 0.100 0.000 2.144 117 D HA -0.110 4.533 4.640 0.004 0.000 0.199 117 D C 1.909 178.259 176.300 0.083 0.000 0.984 117 D CA 1.466 55.521 54.000 0.093 0.000 0.834 117 D CB -0.357 40.497 40.800 0.089 0.000 0.955 117 D HN 0.288 nan 8.370 nan 0.000 0.465 118 T N 0.957 115.554 114.554 0.072 0.000 2.746 118 T HA -0.061 4.291 4.350 0.004 0.000 0.267 118 T C 2.231 176.975 174.700 0.073 0.000 1.039 118 T CA 0.583 62.723 62.100 0.066 0.000 1.142 118 T CB -0.125 68.774 68.868 0.051 0.000 0.866 118 T HN 0.154 nan 8.240 nan 0.000 0.444 119 I N 1.432 122.048 120.570 0.077 0.000 2.252 119 I HA -0.164 4.009 4.170 0.004 0.000 0.245 119 I C 2.416 178.596 176.117 0.105 0.000 1.102 119 I CA 0.860 62.216 61.300 0.092 0.000 1.385 119 I CB -0.395 37.658 38.000 0.089 0.000 1.064 119 I HN 0.135 nan 8.210 nan 0.000 0.414 120 N N 1.277 120.038 118.700 0.101 0.000 2.104 120 N HA -0.195 4.547 4.740 0.004 0.000 0.190 120 N C 1.514 177.096 175.510 0.119 0.000 1.024 120 N CA 1.605 54.721 53.050 0.109 0.000 0.853 120 N CB -0.730 37.815 38.487 0.097 0.000 1.008 120 N HN 0.454 nan 8.380 nan 0.000 0.424 121 N N 0.271 119.048 118.700 0.129 0.000 2.166 121 N HA -0.097 4.645 4.740 0.004 0.000 0.186 121 N C 1.635 177.248 175.510 0.172 0.000 1.019 121 N CA 0.815 53.990 53.050 0.208 0.000 0.856 121 N CB 0.022 38.632 38.487 0.205 0.000 0.993 121 N HN 0.238 nan 8.380 nan 0.000 0.426 122 K N 0.614 121.032 120.400 0.030 0.000 2.025 122 K HA -0.035 4.287 4.320 0.004 0.000 0.207 122 K C 1.838 178.231 176.600 -0.344 0.000 1.049 122 K CA 0.706 56.857 56.287 -0.227 0.000 0.933 122 K CB 0.059 32.481 32.500 -0.129 0.000 0.714 122 K HN -0.043 nan 8.250 nan 0.000 0.438 123 V N 1.040 120.969 119.914 0.024 0.000 2.407 123 V HA -0.243 3.879 4.120 0.004 0.000 0.248 123 V C 2.251 178.460 176.094 0.191 0.000 1.055 123 V CA 1.945 64.378 62.300 0.222 0.000 1.049 123 V CB -0.601 31.371 31.823 0.248 0.000 0.662 123 V HN 0.415 nan 8.190 nan 0.000 0.455 124 A N -0.679 122.211 122.820 0.117 0.000 1.908 124 A HA -0.289 4.034 4.320 0.004 0.000 0.218 124 A C 2.162 179.781 177.584 0.058 0.000 1.181 124 A CA 2.191 54.303 52.037 0.125 0.000 0.627 124 A CB -0.791 18.303 19.000 0.156 0.000 0.818 124 A HN 0.655 nan 8.150 nan 0.000 0.445 125 Y N -0.380 119.719 120.300 -0.336 0.000 2.145 125 Y HA -0.237 4.315 4.550 0.004 0.000 0.286 125 Y C 1.991 177.755 175.900 -0.226 0.000 1.145 125 Y CA 1.958 59.683 58.100 -0.625 0.000 1.148 125 Y CB -0.555 37.189 38.460 -1.194 0.000 0.981 125 Y HN 0.316 nan 8.280 nan 0.000 0.507 126 F N -1.507 118.408 119.950 -0.059 0.000 2.216 126 F HA -0.219 4.311 4.527 0.004 0.000 0.300 126 F C 2.239 178.004 175.800 -0.060 0.000 1.085 126 F CA 0.866 58.821 58.000 -0.075 0.000 1.326 126 F CB -0.599 38.450 39.000 0.082 0.000 1.027 126 F HN 0.161 nan 8.300 nan 0.000 0.497 127 F N 1.262 121.273 119.950 0.101 0.000 2.102 127 F HA -0.200 4.330 4.527 0.004 0.000 0.298 127 F C 2.098 177.849 175.800 -0.082 0.000 1.105 127 F CA 1.593 59.657 58.000 0.107 0.000 1.239 127 F CB -0.383 38.709 39.000 0.154 0.000 0.991 127 F HN -0.181 nan 8.300 nan 0.000 0.474 128 I N 0.191 120.812 120.570 0.086 0.000 2.252 128 I HA -0.292 3.880 4.170 0.004 0.000 0.245 128 I C 2.499 178.453 176.117 -0.272 0.000 1.102 128 I CA 1.464 62.720 61.300 -0.073 0.000 1.385 128 I CB -0.639 37.330 38.000 -0.052 0.000 1.064 128 I HN 0.098 nan 8.210 nan 0.000 0.414 129 K N 0.571 120.759 120.400 -0.354 0.000 2.057 129 K HA -0.197 4.125 4.320 0.004 0.000 0.207 129 K C 2.162 178.582 176.600 -0.299 0.000 1.049 129 K CA 1.326 57.405 56.287 -0.347 0.000 0.931 129 K CB 0.098 32.348 32.500 -0.416 0.000 0.714 129 K HN 0.270 nan 8.250 nan 0.000 0.440 130 Q N -0.506 119.088 119.800 -0.344 0.000 2.331 130 Q HA 0.027 4.370 4.340 0.004 0.000 0.203 130 Q C 1.919 177.436 176.000 -0.806 0.000 0.944 130 Q CA 0.908 56.480 55.803 -0.386 0.000 0.892 130 Q CB 0.198 28.803 28.738 -0.222 0.000 0.983 130 Q HN 0.349 nan 8.270 nan 0.000 0.482 131 A N 1.328 123.395 122.820 -1.255 0.000 1.873 131 A HA -0.046 4.277 4.320 0.004 0.000 0.215 131 A C 2.339 179.622 177.584 -0.502 0.000 1.186 131 A CA 1.709 52.977 52.037 -1.282 0.000 0.616 131 A CB -0.628 17.801 19.000 -0.952 0.000 0.823 131 A HN 0.333 nan 8.150 nan 0.000 0.442 132 A N -0.129 122.475 122.820 -0.360 0.000 1.940 132 A HA -0.188 4.135 4.320 0.004 0.000 0.219 132 A C 2.050 179.513 177.584 -0.202 0.000 1.176 132 A CA 1.892 53.798 52.037 -0.219 0.000 0.631 132 A CB -0.430 18.458 19.000 -0.187 0.000 0.814 132 A HN 0.552 nan 8.150 nan 0.000 0.446 133 K N -1.486 118.763 120.400 -0.252 0.000 2.365 133 K HA -0.063 4.260 4.320 0.004 0.000 0.199 133 K C 0.432 176.747 176.600 -0.476 0.000 1.045 133 K CA 1.140 57.223 56.287 -0.339 0.000 0.962 133 K CB -0.088 32.173 32.500 -0.399 0.000 0.759 133 K HN 0.721 nan 8.250 nan 0.000 0.469 134 H N -1.254 117.710 119.070 -0.177 0.000 2.581 134 H HA 0.254 4.813 4.556 0.004 0.000 0.275 134 H C -0.628 174.660 175.328 -0.066 0.000 1.126 134 H CA -0.303 55.686 56.048 -0.098 0.000 1.097 134 H CB 0.408 30.135 29.762 -0.057 0.000 1.626 134 H HN -0.019 nan 8.280 nan 0.000 0.565 135 M N 0.814 120.404 119.600 -0.016 0.000 2.472 135 M HA 0.302 4.785 4.480 0.004 0.000 0.331 135 M C -0.483 175.814 176.300 -0.005 0.000 1.170 135 M CA -0.787 54.511 55.300 -0.004 0.000 1.009 135 M CB 1.004 33.581 32.600 -0.039 0.000 1.672 135 M HN 0.097 nan 8.290 nan 0.000 0.453 136 N N 3.171 121.882 118.700 0.018 0.000 2.399 136 N HA 0.351 5.094 4.740 0.004 0.000 0.250 136 N C -2.553 172.963 175.510 0.010 0.000 1.272 136 N CA -0.938 52.121 53.050 0.016 0.000 0.928 136 N CB 0.046 38.552 38.487 0.031 0.000 1.158 136 N HN 0.391 nan 8.380 nan 0.000 0.463 137 P HA 0.159 nan 4.420 nan 0.000 0.269 137 P C -0.444 176.873 177.300 0.029 0.000 1.215 137 P CA 0.156 63.260 63.100 0.006 0.000 0.780 137 P CB 0.221 31.925 31.700 0.007 0.000 0.898 138 N N -1.781 116.916 118.700 -0.005 0.000 2.741 138 N HA -0.151 4.591 4.740 0.004 0.000 0.250 138 N C 0.536 175.978 175.510 -0.112 0.000 1.115 138 N CA 0.848 53.870 53.050 -0.046 0.000 0.724 138 N CB -1.748 36.770 38.487 0.052 0.000 1.090 138 N HN 0.631 nan 8.380 nan 0.000 0.558 139 G N -0.805 107.938 108.800 -0.096 0.000 2.599 139 G HA2 0.407 4.369 3.960 0.004 0.000 0.264 139 G HA3 0.407 4.369 3.960 0.004 0.000 0.264 139 G C -0.627 174.108 174.900 -0.276 0.000 1.200 139 G CA -0.247 44.822 45.100 -0.051 0.000 0.896 139 G HN 0.399 nan 8.290 nan 0.000 0.536 140 H N -0.148 118.962 119.070 0.065 0.000 2.689 140 H HA 0.334 4.892 4.556 0.004 0.000 0.346 140 H C -0.787 174.591 175.328 0.083 0.000 1.037 140 H CA -0.322 55.759 56.048 0.056 0.000 1.234 140 H CB 2.037 31.834 29.762 0.059 0.000 1.572 140 H HN 0.212 nan 8.280 nan 0.000 0.524 141 I N 4.818 125.492 120.570 0.172 0.000 2.362 141 I HA 0.314 4.487 4.170 0.004 0.000 0.289 141 I C -0.189 176.037 176.117 0.182 0.000 0.994 141 I CA -0.395 61.019 61.300 0.191 0.000 1.158 141 I CB 1.449 39.529 38.000 0.132 0.000 1.315 141 I HN 0.321 nan 8.210 nan 0.000 0.451 142 I N 5.311 126.002 120.570 0.202 0.000 2.498 142 I HA 0.380 4.552 4.170 0.004 0.000 0.290 142 I C -0.485 175.683 176.117 0.084 0.000 1.032 142 I CA -0.305 61.075 61.300 0.134 0.000 1.073 142 I CB 2.281 40.361 38.000 0.134 0.000 1.251 142 I HN 0.462 nan 8.210 nan 0.000 0.426 143 T N 6.051 120.630 114.554 0.041 0.000 2.807 143 T HA 0.510 4.863 4.350 0.004 0.000 0.279 143 T C -0.133 174.555 174.700 -0.020 0.000 0.993 143 T CA -0.476 61.613 62.100 -0.017 0.000 0.970 143 T CB 1.555 70.429 68.868 0.011 0.000 0.950 143 T HN 0.168 nan 8.240 nan 0.000 0.441 144 I N 2.983 123.532 120.570 -0.035 0.000 2.291 144 I HA 0.353 4.526 4.170 0.004 0.000 0.292 144 I C 0.679 176.781 176.117 -0.024 0.000 1.064 144 I CA -0.820 60.461 61.300 -0.031 0.000 1.269 144 I CB 0.000 37.985 38.000 -0.025 0.000 1.418 144 I HN 0.720 nan 8.210 nan 0.000 0.485 145 A N 6.281 129.079 122.820 -0.038 0.000 2.391 145 A HA 0.584 4.907 4.320 0.004 0.000 0.316 145 A C 0.552 178.140 177.584 0.005 0.000 1.381 145 A CA -0.310 51.717 52.037 -0.017 0.000 0.998 145 A CB -0.170 18.800 19.000 -0.049 0.000 1.147 145 A HN 0.764 nan 8.150 nan 0.000 0.545 146 T N -0.661 113.916 114.554 0.038 0.000 2.924 146 T HA 0.741 5.094 4.350 0.004 0.000 0.291 146 T C -0.240 174.510 174.700 0.083 0.000 1.045 146 T CA -0.615 61.528 62.100 0.072 0.000 1.015 146 T CB 1.758 70.667 68.868 0.068 0.000 1.103 146 T HN 0.806 nan 8.240 nan 0.000 0.496 147 S N 0.995 116.753 115.700 0.097 0.000 2.561 147 S HA 0.438 4.910 4.470 0.004 0.000 0.303 147 S C 0.799 175.423 174.600 0.040 0.000 1.110 147 S CA -0.968 57.273 58.200 0.068 0.000 1.034 147 S CB 0.573 63.806 63.200 0.055 0.000 1.010 147 S HN 0.722 nan 8.310 nan 0.000 0.482 148 L N 4.041 125.289 121.223 0.041 0.000 2.156 148 L HA -0.000 4.342 4.340 0.004 0.000 0.208 148 L C 2.185 178.922 176.870 -0.221 0.000 1.095 148 L CA 0.692 55.517 54.840 -0.025 0.000 0.770 148 L CB -0.362 41.783 42.059 0.143 0.000 0.914 148 L HN 0.639 nan 8.230 nan 0.000 0.439 149 L N 0.203 121.375 121.223 -0.085 0.000 2.056 149 L HA -0.105 4.237 4.340 0.004 0.000 0.207 149 L C 2.631 179.436 176.870 -0.108 0.000 1.078 149 L CA 1.956 56.753 54.840 -0.072 0.000 0.749 149 L CB -0.623 41.460 42.059 0.041 0.000 0.901 149 L HN 0.133 nan 8.230 nan 0.000 0.433 150 A N -0.710 122.032 122.820 -0.130 0.000 1.969 150 A HA -0.054 4.268 4.320 0.004 0.000 0.218 150 A C 2.410 179.711 177.584 -0.470 0.000 1.169 150 A CA 1.539 53.399 52.037 -0.294 0.000 0.635 150 A CB -1.005 17.833 19.000 -0.270 0.000 0.810 150 A HN 0.540 nan 8.150 nan 0.000 0.445 151 A N -1.556 121.137 122.820 -0.212 0.000 1.930 151 A HA -0.054 4.269 4.320 0.004 0.000 0.217 151 A C 2.122 179.659 177.584 -0.078 0.000 1.175 151 A CA 1.606 53.612 52.037 -0.051 0.000 0.627 151 A CB -0.675 18.352 19.000 0.046 0.000 0.815 151 A HN 0.690 nan 8.150 nan 0.000 0.443 152 Y N 1.723 121.811 120.300 -0.353 0.000 2.184 152 Y HA -0.156 4.396 4.550 0.004 0.000 0.290 152 Y C 2.851 178.637 175.900 -0.191 0.000 1.129 152 Y CA 2.250 60.129 58.100 -0.368 0.000 1.144 152 Y CB -0.734 37.281 38.460 -0.743 0.000 0.995 152 Y HN 0.419 nan 8.280 nan 0.000 0.513 153 T N -3.507 110.877 114.554 -0.283 0.000 2.896 153 T HA 0.195 4.547 4.350 0.004 0.000 0.263 153 T C 1.869 176.463 174.700 -0.178 0.000 1.050 153 T CA 1.135 63.069 62.100 -0.275 0.000 1.140 153 T CB -0.717 68.069 68.868 -0.138 0.000 0.877 153 T HN 0.694 nan 8.240 nan 0.000 0.457 154 G N 0.619 109.291 108.800 -0.213 0.000 2.176 154 G HA2 -0.184 3.779 3.960 0.004 0.000 0.232 154 G HA3 -0.184 3.779 3.960 0.004 0.000 0.232 154 G C -0.132 174.667 174.900 -0.167 0.000 0.986 154 G CA -0.170 44.846 45.100 -0.140 0.000 0.643 154 G HN 0.581 nan 8.290 nan 0.000 0.522 155 F N 1.892 121.635 119.950 -0.345 0.000 2.390 155 F HA 0.687 5.216 4.527 0.004 0.000 0.361 155 F C 0.085 175.700 175.800 -0.310 0.000 1.124 155 F CA -0.830 57.046 58.000 -0.208 0.000 1.149 155 F CB 0.429 39.348 39.000 -0.134 0.000 1.160 155 F HN 0.092 nan 8.300 nan 0.000 0.501 156 Y N 2.673 122.958 120.300 -0.026 0.000 2.377 156 Y HA 0.385 4.938 4.550 0.004 0.000 0.339 156 Y C 0.322 176.247 175.900 0.042 0.000 1.011 156 Y CA -0.893 57.234 58.100 0.046 0.000 1.093 156 Y CB 1.736 40.207 38.460 0.018 0.000 1.201 156 Y HN 0.508 nan 8.280 nan 0.000 0.455 157 S N 1.077 116.932 115.700 0.259 0.000 2.617 157 S HA 0.784 5.257 4.470 0.004 0.000 0.283 157 S C -0.274 174.352 174.600 0.043 0.000 1.189 157 S CA -0.453 57.837 58.200 0.150 0.000 1.036 157 S CB 2.016 65.314 63.200 0.163 0.000 1.014 157 S HN 0.723 nan 8.310 nan 0.000 0.522 165 P HA -0.157 nan 4.420 nan 0.000 0.216 165 P C 1.626 178.606 177.300 -0.534 0.000 1.154 165 P CA 1.669 64.532 63.100 -0.395 0.000 0.865 165 P CB 0.266 31.771 31.700 -0.325 0.000 0.789 166 V N -0.015 119.800 119.914 -0.166 0.000 2.427 166 V HA -0.239 3.884 4.120 0.004 0.000 0.248 166 V C 2.240 178.353 176.094 0.032 0.000 1.051 166 V CA 1.802 64.124 62.300 0.037 0.000 1.048 166 V CB -1.105 30.779 31.823 0.100 0.000 0.666 166 V HN 0.222 nan 8.190 nan 0.000 0.456 167 E N -0.306 119.897 120.200 0.005 0.000 2.085 167 E HA -0.314 4.039 4.350 0.004 0.000 0.194 167 E C 2.105 178.730 176.600 0.041 0.000 0.994 167 E CA 1.791 58.210 56.400 0.031 0.000 0.801 167 E CB -0.327 29.415 29.700 0.069 0.000 0.743 167 E HN 0.828 nan 8.360 nan 0.000 0.453 168 H N -0.103 118.911 119.070 -0.092 0.000 2.357 168 H HA -0.148 4.410 4.556 0.004 0.000 0.301 168 H C 1.617 176.964 175.328 0.030 0.000 1.082 168 H CA 1.545 57.543 56.048 -0.083 0.000 1.342 168 H CB -0.173 29.476 29.762 -0.188 0.000 1.389 168 H HN 0.109 nan 8.280 nan 0.000 0.511 169 Y N 0.562 120.798 120.300 -0.107 0.000 2.145 169 Y HA -0.159 4.394 4.550 0.004 0.000 0.286 169 Y C 2.946 178.799 175.900 -0.078 0.000 1.145 169 Y CA 1.603 59.647 58.100 -0.092 0.000 1.148 169 Y CB -1.080 37.438 38.460 0.097 0.000 0.981 169 Y HN 0.270 nan 8.280 nan 0.000 0.507 170 T N -0.111 114.518 114.554 0.125 0.000 2.684 170 T HA -0.237 4.116 4.350 0.004 0.000 0.267 170 T C 2.072 176.776 174.700 0.007 0.000 1.036 170 T CA 1.912 64.047 62.100 0.058 0.000 1.148 170 T CB -0.236 68.660 68.868 0.046 0.000 0.863 170 T HN 0.141 nan 8.240 nan 0.000 0.436 171 R N 1.298 121.790 120.500 -0.014 0.000 2.073 171 R HA 0.062 4.405 4.340 0.004 0.000 0.234 171 R C 2.420 178.692 176.300 -0.045 0.000 1.134 171 R CA 1.673 57.757 56.100 -0.027 0.000 0.952 171 R CB -0.763 29.531 30.300 -0.010 0.000 0.850 171 R HN 0.331 nan 8.270 nan 0.000 0.433 172 A N 0.054 122.822 122.820 -0.087 0.000 1.930 172 A HA 0.038 4.361 4.320 0.004 0.000 0.217 172 A C 2.313 179.878 177.584 -0.032 0.000 1.175 172 A CA 1.491 53.485 52.037 -0.072 0.000 0.627 172 A CB -0.840 18.072 19.000 -0.146 0.000 0.815 172 A HN 0.506 nan 8.150 nan 0.000 0.443 173 A N 0.327 123.133 122.820 -0.024 0.000 1.930 173 A HA -0.051 4.272 4.320 0.004 0.000 0.217 173 A C 2.516 180.077 177.584 -0.039 0.000 1.175 173 A CA 2.142 54.161 52.037 -0.029 0.000 0.627 173 A CB -0.893 18.087 19.000 -0.033 0.000 0.815 173 A HN 0.942 nan 8.150 nan 0.000 0.443 174 S N -0.023 115.654 115.700 -0.039 0.000 2.368 174 S HA -0.176 4.297 4.470 0.004 0.000 0.224 174 S C 1.910 176.476 174.600 -0.056 0.000 1.029 174 S CA 1.462 59.630 58.200 -0.053 0.000 0.988 174 S CB -0.398 62.765 63.200 -0.063 0.000 0.838 174 S HN 0.562 nan 8.310 nan 0.000 0.462 175 K N 0.741 121.114 120.400 -0.046 0.000 2.032 175 K HA -0.060 4.263 4.320 0.004 0.000 0.209 175 K C 2.433 179.015 176.600 -0.031 0.000 1.048 175 K CA 1.460 57.724 56.287 -0.038 0.000 0.927 175 K CB -0.195 32.290 32.500 -0.026 0.000 0.712 175 K HN 0.379 nan 8.250 nan 0.000 0.441 176 E N 0.643 120.826 120.200 -0.027 0.000 2.153 176 E HA -0.117 4.236 4.350 0.004 0.000 0.194 176 E C 1.586 178.165 176.600 -0.034 0.000 0.988 176 E CA 0.977 57.362 56.400 -0.024 0.000 0.811 176 E CB 0.123 29.811 29.700 -0.020 0.000 0.746 176 E HN 0.292 nan 8.360 nan 0.000 0.466 177 L N 0.186 121.382 121.223 -0.044 0.000 2.700 177 L HA 0.091 4.434 4.340 0.004 0.000 0.234 177 L C 1.803 178.646 176.870 -0.045 0.000 1.156 177 L CA -0.370 54.441 54.840 -0.049 0.000 0.946 177 L CB 0.049 42.072 42.059 -0.061 0.000 1.216 177 L HN 0.040 nan 8.230 nan 0.000 0.493 178 M N 0.261 119.836 119.600 -0.042 0.000 2.149 178 M HA -0.189 4.293 4.480 0.004 0.000 0.261 178 M C 2.094 178.381 176.300 -0.022 0.000 1.064 178 M CA 1.817 57.093 55.300 -0.040 0.000 1.102 178 M CB -0.242 32.335 32.600 -0.039 0.000 1.369 178 M HN 0.022 nan 8.290 nan 0.000 0.408 179 K N -0.896 119.493 120.400 -0.018 0.000 2.305 179 K HA -0.023 4.299 4.320 0.004 0.000 0.199 179 K C 1.725 178.319 176.600 -0.011 0.000 1.047 179 K CA 0.778 57.060 56.287 -0.009 0.000 0.976 179 K CB -0.088 32.406 32.500 -0.009 0.000 0.765 179 K HN 0.416 nan 8.250 nan 0.000 0.474 180 Q N 0.611 120.397 119.800 -0.023 0.000 2.444 180 Q HA 0.040 4.383 4.340 0.004 0.000 0.206 180 Q C -0.464 175.521 176.000 -0.024 0.000 0.948 180 Q CA 0.086 55.872 55.803 -0.028 0.000 0.946 180 Q CB 0.198 28.911 28.738 -0.043 0.000 1.027 180 Q HN 0.172 nan 8.270 nan 0.000 0.513 181 Q N 0.136 119.926 119.800 -0.018 0.000 2.460 181 Q HA -0.176 4.167 4.340 0.004 0.000 0.311 181 Q C -0.994 174.976 176.000 -0.050 0.000 1.396 181 Q CA 0.199 55.996 55.803 -0.011 0.000 0.838 181 Q CB -1.294 27.453 28.738 0.016 0.000 1.140 181 Q HN 0.281 nan 8.270 nan 0.000 0.415 182 I N 0.846 121.376 120.570 -0.067 0.000 2.406 182 I HA 0.261 4.434 4.170 0.004 0.000 0.290 182 I C 0.956 177.013 176.117 -0.099 0.000 0.999 182 I CA -0.465 60.776 61.300 -0.098 0.000 1.124 182 I CB 1.547 39.501 38.000 -0.078 0.000 1.289 182 I HN 0.204 nan 8.210 nan 0.000 0.441 183 S N 5.976 121.595 115.700 -0.135 0.000 2.565 183 S HA 0.671 5.144 4.470 0.004 0.000 0.274 183 S C -0.346 174.238 174.600 -0.026 0.000 1.309 183 S CA -0.530 57.620 58.200 -0.083 0.000 1.043 183 S CB 1.606 64.773 63.200 -0.056 0.000 0.939 183 S HN 0.348 nan 8.310 nan 0.000 0.504 184 V N 3.917 123.820 119.914 -0.019 0.000 2.482 184 V HA 0.549 4.672 4.120 0.004 0.000 0.295 184 V C -0.586 175.516 176.094 0.014 0.000 1.026 184 V CA -0.754 61.553 62.300 0.012 0.000 0.856 184 V CB 1.233 33.055 31.823 -0.002 0.000 1.001 184 V HN 0.974 nan 8.190 nan 0.000 0.424 185 N N 2.292 121.016 118.700 0.040 0.000 2.357 185 N HA 0.863 5.606 4.740 0.004 0.000 0.284 185 N C -0.815 174.711 175.510 0.027 0.000 1.236 185 N CA -0.411 52.654 53.050 0.025 0.000 0.774 185 N CB 2.868 41.373 38.487 0.030 0.000 1.534 185 N HN 0.761 nan 8.380 nan 0.000 0.478 186 A N 0.778 123.594 122.820 -0.007 0.000 2.454 186 A HA 0.799 5.122 4.320 0.004 0.000 0.302 186 A C -0.990 176.544 177.584 -0.084 0.000 1.079 186 A CA -0.538 51.478 52.037 -0.035 0.000 0.731 186 A CB 1.002 19.973 19.000 -0.048 0.000 1.299 186 A HN 0.574 nan 8.150 nan 0.000 0.413 187 I N 1.364 121.880 120.570 -0.091 0.000 2.418 187 I HA 0.518 4.691 4.170 0.004 0.000 0.287 187 I C 0.337 176.346 176.117 -0.180 0.000 1.008 187 I CA -0.385 60.839 61.300 -0.126 0.000 1.104 187 I CB 2.060 40.028 38.000 -0.054 0.000 1.264 187 I HN 0.694 nan 8.210 nan 0.000 0.438 188 A N 8.489 131.113 122.820 -0.326 0.000 2.341 188 A HA 0.716 5.039 4.320 0.004 0.000 0.326 188 A C -2.584 174.920 177.584 -0.134 0.000 1.402 188 A CA -1.509 50.353 52.037 -0.291 0.000 0.957 188 A CB -0.225 18.417 19.000 -0.597 0.000 1.151 188 A HN 0.315 nan 8.150 nan 0.000 0.533 189 P HA 0.343 nan 4.420 nan 0.000 0.274 189 P C 0.801 178.080 177.300 -0.034 0.000 1.246 189 P CA 0.011 63.081 63.100 -0.049 0.000 0.795 189 P CB 0.874 32.527 31.700 -0.078 0.000 1.006 190 G N 1.063 109.819 108.800 -0.073 0.000 2.588 190 G HA2 0.327 4.290 3.960 0.004 0.000 0.278 190 G HA3 0.327 4.290 3.960 0.004 0.000 0.278 190 G C -2.319 172.405 174.900 -0.293 0.000 1.307 190 G CA -1.405 43.570 45.100 -0.209 0.000 1.016 190 G HN 0.376 nan 8.290 nan 0.000 0.503 191 P HA -0.041 nan 4.420 nan 0.000 0.255 191 P C -0.031 177.209 177.300 -0.099 0.000 1.161 191 P CA 1.025 63.930 63.100 -0.325 0.000 0.768 191 P CB 0.206 31.692 31.700 -0.356 0.000 0.746 192 M N 1.528 121.129 119.600 0.001 0.000 2.513 192 M HA 0.269 4.752 4.480 0.004 0.000 0.250 192 M C 0.774 177.209 176.300 0.225 0.000 1.145 192 M CA -0.761 54.576 55.300 0.061 0.000 0.948 192 M CB 0.458 32.992 32.600 -0.111 0.000 1.405 192 M HN 0.179 nan 8.290 nan 0.000 0.546 193 D N 0.433 121.105 120.400 0.453 0.000 2.357 193 D HA 0.052 4.694 4.640 0.004 0.000 0.242 193 D C 0.877 177.325 176.300 0.247 0.000 1.153 193 D CA 0.194 54.368 54.000 0.291 0.000 0.918 193 D CB 1.126 42.023 40.800 0.161 0.000 1.181 193 D HN 0.651 nan 8.370 nan 0.000 0.435 194 T N -1.443 113.175 114.554 0.107 0.000 3.007 194 T HA -0.142 4.211 4.350 0.004 0.000 0.270 194 T C 1.706 176.427 174.700 0.035 0.000 1.107 194 T CA 1.135 63.288 62.100 0.088 0.000 1.118 194 T CB -0.353 68.556 68.868 0.068 0.000 0.889 194 T HN 0.328 nan 8.240 nan 0.000 0.506 195 S N 0.259 115.903 115.700 -0.093 0.000 2.481 195 S HA 0.173 4.645 4.470 0.004 0.000 0.231 195 S C 0.538 175.008 174.600 -0.217 0.000 0.996 195 S CA -0.467 57.616 58.200 -0.195 0.000 0.942 195 S CB -0.829 62.182 63.200 -0.314 0.000 0.768 195 S HN 0.495 nan 8.310 nan 0.000 0.520 217 Q N 0.378 119.999 119.800 -0.299 0.000 2.281 217 Q HA 0.354 4.697 4.340 0.004 0.000 0.215 217 Q C -0.170 175.610 176.000 -0.366 0.000 0.867 217 Q CA 0.143 55.536 55.803 -0.683 0.000 0.940 217 Q CB 0.951 29.161 28.738 -0.879 0.000 1.111 217 Q HN 0.448 nan 8.270 nan 0.000 0.513 218 L N 1.351 122.478 121.223 -0.161 0.000 2.371 218 L HA 0.186 4.528 4.340 0.004 0.000 0.272 218 L C 0.329 177.186 176.870 -0.020 0.000 1.124 218 L CA -0.144 54.651 54.840 -0.076 0.000 0.816 218 L CB 0.987 43.033 42.059 -0.021 0.000 1.129 218 L HN -0.114 nan 8.230 nan 0.000 0.448 219 T N 3.281 117.818 114.554 -0.028 0.000 2.814 219 T HA 0.167 4.520 4.350 0.004 0.000 0.297 219 T C 0.097 174.776 174.700 -0.035 0.000 0.956 219 T CA -0.376 61.708 62.100 -0.027 0.000 1.123 219 T CB 0.239 69.072 68.868 -0.060 0.000 0.902 219 T HN 0.394 nan 8.240 nan 0.000 0.528 220 K N 2.630 123.019 120.400 -0.018 0.000 2.098 220 K HA 0.355 4.677 4.320 0.004 0.000 0.261 220 K C 1.648 178.206 176.600 -0.070 0.000 0.987 220 K CA -0.639 55.643 56.287 -0.009 0.000 0.916 220 K CB 1.238 33.754 32.500 0.026 0.000 1.039 220 K HN 0.598 nan 8.250 nan 0.000 0.455 221 I N -1.595 118.918 120.570 -0.094 0.000 2.756 221 I HA -0.143 4.030 4.170 0.004 0.000 0.262 221 I C 0.926 177.019 176.117 -0.039 0.000 1.225 221 I CA 1.100 62.331 61.300 -0.115 0.000 1.472 221 I CB -0.156 37.773 38.000 -0.119 0.000 1.094 221 I HN 0.502 nan 8.210 nan 0.000 0.454 222 E N 1.475 121.670 120.200 -0.009 0.000 2.347 222 E HA -0.114 4.238 4.350 0.004 0.000 0.196 222 E C 1.168 177.759 176.600 -0.016 0.000 1.008 222 E CA 0.834 57.232 56.400 -0.003 0.000 0.852 222 E CB -0.111 29.596 29.700 0.011 0.000 0.783 222 E HN 0.561 nan 8.360 nan 0.000 0.505 223 D N -0.607 119.779 120.400 -0.022 0.000 2.350 223 D HA 0.034 4.676 4.640 0.004 0.000 0.213 223 D C 1.177 177.457 176.300 -0.032 0.000 1.031 223 D CA 0.282 54.266 54.000 -0.026 0.000 0.861 223 D CB 0.515 41.303 40.800 -0.021 0.000 0.926 223 D HN 0.161 nan 8.370 nan 0.000 0.520 224 I N 0.554 121.102 120.570 -0.037 0.000 3.300 224 I HA 0.100 4.272 4.170 0.004 0.000 0.279 224 I C 2.375 178.481 176.117 -0.018 0.000 1.172 224 I CA 0.298 61.578 61.300 -0.034 0.000 1.431 224 I CB -1.067 36.897 38.000 -0.059 0.000 1.240 224 I HN -0.168 nan 8.210 nan 0.000 0.453 225 A N 2.762 125.569 122.820 -0.021 0.000 1.940 225 A HA -0.097 4.226 4.320 0.004 0.000 0.219 225 A C 0.064 177.617 177.584 -0.051 0.000 1.176 225 A CA 1.757 53.781 52.037 -0.022 0.000 0.631 225 A CB -2.070 16.917 19.000 -0.022 0.000 0.814 225 A HN 0.313 nan 8.150 nan 0.000 0.446 226 P HA -0.137 nan 4.420 nan 0.000 0.218 226 P C 1.438 178.750 177.300 0.021 0.000 1.149 226 P CA 1.009 64.086 63.100 -0.038 0.000 0.817 226 P CB -0.219 31.457 31.700 -0.041 0.000 0.785 227 I N -0.763 119.828 120.570 0.034 0.000 2.353 227 I HA -0.173 4.000 4.170 0.004 0.000 0.248 227 I C 2.626 178.825 176.117 0.137 0.000 1.119 227 I CA 1.061 62.425 61.300 0.105 0.000 1.417 227 I CB -0.616 37.420 38.000 0.061 0.000 1.078 227 I HN -0.164 nan 8.210 nan 0.000 0.421 228 I N 0.771 121.390 120.570 0.081 0.000 2.142 228 I HA -0.289 3.884 4.170 0.004 0.000 0.240 228 I C 2.711 178.895 176.117 0.110 0.000 1.078 228 I CA 1.390 62.759 61.300 0.114 0.000 1.343 228 I CB -0.593 37.488 38.000 0.135 0.000 1.046 228 I HN 0.206 nan 8.210 nan 0.000 0.405 229 K N 0.945 121.309 120.400 -0.060 0.000 2.097 229 K HA -0.222 4.100 4.320 0.004 0.000 0.206 229 K C 2.251 178.872 176.600 0.035 0.000 1.049 229 K CA 1.671 57.835 56.287 -0.205 0.000 0.933 229 K CB -0.301 31.956 32.500 -0.405 0.000 0.717 229 K HN 0.182 nan 8.250 nan 0.000 0.442 230 F N 1.801 121.729 119.950 -0.037 0.000 2.102 230 F HA -0.139 4.390 4.527 0.003 0.000 0.298 230 F C 1.925 177.749 175.800 0.039 0.000 1.105 230 F CA 1.159 59.163 58.000 0.008 0.000 1.239 230 F CB -0.360 38.643 39.000 0.005 0.000 0.991 230 F HN -0.070 nan 8.300 nan 0.000 0.474 231 L N 0.078 121.244 121.223 -0.094 0.000 2.127 231 L HA -0.221 4.121 4.340 0.004 0.000 0.211 231 L C 2.467 179.212 176.870 -0.209 0.000 1.089 231 L CA 1.865 56.603 54.840 -0.169 0.000 0.757 231 L CB -1.161 40.910 42.059 0.019 0.000 0.899 231 L HN 0.375 nan 8.230 nan 0.000 0.434 232 T N -5.046 109.378 114.554 -0.218 0.000 3.085 232 T HA -0.031 4.322 4.350 0.004 0.000 0.263 232 T C 1.315 175.776 174.700 -0.397 0.000 1.127 232 T CA 0.931 62.683 62.100 -0.580 0.000 1.103 232 T CB -0.240 68.556 68.868 -0.121 0.000 0.921 232 T HN 0.490 nan 8.240 nan 0.000 0.510 233 T N -0.459 114.007 114.554 -0.147 0.000 3.066 233 T HA 0.210 4.562 4.350 0.004 0.000 0.176 233 T C 1.156 175.863 174.700 0.011 0.000 0.826 233 T CA 0.149 62.254 62.100 0.009 0.000 1.280 233 T CB -0.241 68.682 68.868 0.091 0.000 2.214 233 T HN 0.028 nan 8.240 nan 0.000 0.399 234 D N 1.568 121.934 120.400 -0.056 0.000 2.347 234 D HA 0.137 4.780 4.640 0.004 0.000 0.215 234 D C 1.670 177.790 176.300 -0.301 0.000 0.976 234 D CA 0.733 54.739 54.000 0.009 0.000 0.884 234 D CB -0.219 40.707 40.800 0.210 0.000 0.915 234 D HN 0.647 nan 8.370 nan 0.000 0.526 235 G N 0.883 109.084 108.800 -0.999 0.000 3.448 235 G HA2 -0.041 3.921 3.960 0.004 0.000 0.261 235 G HA3 -0.041 3.921 3.960 0.004 0.000 0.261 235 G C 1.203 175.913 174.900 -0.317 0.000 1.173 235 G CA -0.502 44.020 45.100 -0.964 0.000 0.835 235 G HN 0.286 nan 8.290 nan 0.000 0.534 236 W N -0.949 120.241 121.300 -0.183 0.000 2.364 236 W HA -0.066 4.597 4.660 0.006 0.000 0.281 236 W C 1.384 177.967 176.519 0.107 0.000 1.219 236 W CA -0.059 57.292 57.345 0.011 0.000 1.220 236 W CB -0.579 28.894 29.460 0.022 0.000 1.127 236 W HN 0.374 nan 8.180 nan 0.000 0.556 237 W N 2.117 122.749 121.300 -1.113 0.000 2.678 237 W HA 0.129 4.789 4.660 0.000 0.000 0.256 237 W C 0.137 176.387 176.519 -0.448 0.000 1.280 237 W CA 0.228 56.952 57.345 -1.036 0.000 1.345 237 W CB -0.038 28.795 29.460 -1.045 0.000 1.118 237 W HN -0.350 nan 8.180 nan 0.000 0.629 238 I N 3.406 123.820 120.570 -0.261 0.000 2.517 238 I HA -0.059 4.113 4.170 0.004 0.000 0.285 238 I C -0.108 175.885 176.117 -0.206 0.000 1.106 238 I CA 0.673 61.852 61.300 -0.200 0.000 1.402 238 I CB -0.047 37.913 38.000 -0.066 0.000 1.399 238 I HN -0.112 nan 8.210 nan 0.000 0.535 239 N N 4.163 122.711 118.700 -0.253 0.000 2.369 239 N HA 0.449 5.191 4.740 0.004 0.000 0.287 239 N C 0.143 175.560 175.510 -0.155 0.000 1.067 239 N CA 0.350 53.275 53.050 -0.207 0.000 0.888 239 N CB 2.065 40.370 38.487 -0.304 0.000 1.616 239 N HN 0.702 nan 8.380 nan 0.000 0.482 240 G N 1.137 109.881 108.800 -0.094 0.000 2.159 240 G HA2 -0.223 3.739 3.960 0.004 0.000 0.256 240 G HA3 -0.223 3.739 3.960 0.004 0.000 0.256 240 G C -0.422 174.456 174.900 -0.036 0.000 0.977 240 G CA 0.115 45.177 45.100 -0.063 0.000 0.652 240 G HN 0.574 nan 8.290 nan 0.000 0.531 241 Q N 0.246 120.025 119.800 -0.033 0.000 2.226 241 Q HA 0.650 4.993 4.340 0.004 0.000 0.256 241 Q C -0.284 175.711 176.000 -0.009 0.000 0.962 241 Q CA -0.128 55.670 55.803 -0.009 0.000 0.887 241 Q CB 1.503 30.236 28.738 -0.008 0.000 1.282 241 Q HN 0.177 nan 8.270 nan 0.000 0.449 242 T N 2.272 116.825 114.554 -0.001 0.000 2.772 242 T HA 0.427 4.780 4.350 0.004 0.000 0.288 242 T C 0.018 174.652 174.700 -0.110 0.000 0.994 242 T CA -0.516 61.524 62.100 -0.100 0.000 0.951 242 T CB 0.379 69.157 68.868 -0.151 0.000 0.933 242 T HN 0.238 nan 8.240 nan 0.000 0.447 243 I N 4.001 124.488 120.570 -0.139 0.000 2.325 243 I HA 0.323 4.495 4.170 0.004 0.000 0.291 243 I C -0.211 175.802 176.117 -0.174 0.000 1.019 243 I CA -1.158 60.112 61.300 -0.050 0.000 1.302 243 I CB -0.022 37.982 38.000 0.008 0.000 1.401 243 I HN 0.552 nan 8.210 nan 0.000 0.485 244 F N 4.986 124.942 119.950 0.011 0.000 2.390 244 F HA 0.484 5.013 4.527 0.004 0.000 0.361 244 F C 0.744 176.537 175.800 -0.012 0.000 1.124 244 F CA -0.397 57.605 58.000 0.003 0.000 1.149 244 F CB 1.027 40.029 39.000 0.003 0.000 1.160 244 F HN 0.554 nan 8.300 nan 0.000 0.501 245 A N 3.447 126.316 122.820 0.082 0.000 2.508 245 A HA 0.442 4.765 4.320 0.004 0.000 0.336 245 A C -0.010 177.590 177.584 0.025 0.000 1.360 245 A CA -0.619 51.439 52.037 0.036 0.000 0.841 245 A CB -0.271 18.729 19.000 -0.001 0.000 1.136 245 A HN 0.794 nan 8.150 nan 0.000 0.489 246 N N 0.605 119.325 118.700 0.032 0.000 2.118 246 N HA 0.300 5.043 4.740 0.004 0.000 0.226 246 N C 0.906 176.440 175.510 0.041 0.000 1.305 246 N CA 0.458 53.526 53.050 0.030 0.000 0.890 246 N CB 0.606 39.113 38.487 0.033 0.000 1.118 246 N HN 1.086 nan 8.380 nan 0.000 0.511 247 G N -0.302 108.479 108.800 -0.033 0.000 2.162 247 G HA2 -0.072 3.891 3.960 0.004 0.000 0.260 247 G HA3 -0.072 3.891 3.960 0.004 0.000 0.260 247 G C 0.970 175.624 174.900 -0.410 0.000 0.976 247 G CA 0.523 45.535 45.100 -0.148 0.000 0.655 247 G HN 1.445 nan 8.290 nan 0.000 0.533 248 G N -2.340 106.295 108.800 -0.275 0.000 2.175 248 G HA2 -0.240 3.723 3.960 0.004 0.000 0.244 248 G HA3 -0.240 3.723 3.960 0.004 0.000 0.244 248 G C 0.459 175.185 174.900 -0.291 0.000 0.982 248 G CA 0.767 45.693 45.100 -0.291 0.000 0.641 248 G HN 1.231 nan 8.290 nan 0.000 0.527 249 Y N 0.000 120.264 120.300 -0.060 0.000 2.660 249 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 249 Y CA 0.000 58.055 58.100 -0.074 0.000 1.940 249 Y CB 0.000 38.409 38.460 -0.085 0.000 1.050 249 Y HN 0.000 nan 8.280 nan 0.000 0.758