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 1mld_1_C DATA FIRST_RESID 1 DATA SEQUENCE AKVAVLGASG GIGQPLSLLL KNSPLVSRLT LYDIAHTPGV AADLSHIETR DATA SEQUENCE ATVKGYLGPE QLPDCLKGCD VVVIPAGVPR KPGMTRDDLF NTNATIVATL DATA SEQUENCE TAACAQHCPD AMICIISNPV NSTIPITAEV FKKHGVYNPN KIFGVTTLDI DATA SEQUENCE VRANAFVAEL KGLDPARVSV PVIGGHAGKT IIPLISQCTP KVDFPQDQLS DATA SEQUENCE TLTGRIQEAG TEVVKAKAGA GSATLSMAYA GARFVFSLVD AMNGKEGVVE DATA SEQUENCE CSFVKSQETD CPYFSTPLLL GKKGIEKNLG IGKISPFEEK MIAEAIPELK DATA SEQUENCE ASIKKGEEFV KNM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 K N 1.046 121.468 120.400 0.037 0.000 2.263 2 K HA 0.602 4.922 4.320 -0.000 0.000 0.272 2 K C -1.108 175.518 176.600 0.043 0.000 1.033 2 K CA -0.459 55.853 56.287 0.042 0.000 0.884 2 K CB 1.807 34.331 32.500 0.039 0.000 1.107 2 K HN 0.417 nan 8.250 nan 0.000 0.460 3 V N 2.032 121.975 119.914 0.049 0.000 2.588 3 V HA 0.573 4.693 4.120 -0.000 0.000 0.304 3 V C -0.539 175.589 176.094 0.055 0.000 1.042 3 V CA -1.012 61.316 62.300 0.047 0.000 0.877 3 V CB 1.689 33.538 31.823 0.042 0.000 0.996 3 V HN 0.856 nan 8.190 nan 0.000 0.425 4 A N 4.268 127.119 122.820 0.052 0.000 2.318 4 A HA 0.860 5.180 4.320 -0.000 0.000 0.324 4 A C -0.785 176.839 177.584 0.066 0.000 1.170 4 A CA -0.558 51.516 52.037 0.062 0.000 0.810 4 A CB 1.499 20.522 19.000 0.039 0.000 1.198 4 A HN 0.689 nan 8.150 nan 0.000 0.484 5 V N 3.773 123.738 119.914 0.084 0.000 2.370 5 V HA 0.345 4.465 4.120 -0.000 0.000 0.283 5 V C -0.371 175.797 176.094 0.123 0.000 1.023 5 V CA -0.198 62.150 62.300 0.081 0.000 0.857 5 V CB 1.100 32.962 31.823 0.064 0.000 0.985 5 V HN 0.722 nan 8.190 nan 0.000 0.443 6 L N 4.864 126.162 121.223 0.125 0.000 2.301 6 L HA 0.747 5.087 4.340 -0.000 0.000 0.278 6 L C 0.853 177.821 176.870 0.164 0.000 1.022 6 L CA -0.246 54.716 54.840 0.203 0.000 0.854 6 L CB 1.134 43.281 42.059 0.146 0.000 1.226 6 L HN 0.931 nan 8.230 nan 0.000 0.429 7 G N 1.936 110.827 108.800 0.151 0.000 2.245 7 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.130 7 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.130 7 G C 0.538 175.465 174.900 0.046 0.000 1.040 7 G CA -0.083 45.061 45.100 0.073 0.000 0.713 7 G HN 0.725 nan 8.290 nan 0.000 0.488 8 A N -0.314 122.533 122.820 0.046 0.000 2.206 8 A HA 0.488 4.808 4.320 -0.000 0.000 0.211 8 A C 2.261 179.859 177.584 0.022 0.000 1.158 8 A CA 2.122 54.182 52.037 0.038 0.000 0.761 8 A CB -0.091 18.940 19.000 0.052 0.000 0.801 8 A HN 0.872 nan 8.150 nan 0.000 0.473 9 S N -0.394 115.317 115.700 0.017 0.000 2.503 9 S HA 0.217 4.687 4.470 -0.000 0.000 0.217 9 S C 1.342 175.957 174.600 0.025 0.000 0.999 9 S CA 0.265 58.484 58.200 0.032 0.000 0.914 9 S CB 0.008 63.252 63.200 0.073 0.000 0.782 9 S HN 0.712 nan 8.310 nan 0.000 0.520 10 G N 0.699 109.511 108.800 0.021 0.000 2.570 10 G HA2 0.429 4.389 3.960 -0.000 0.000 0.276 10 G HA3 0.429 4.389 3.960 -0.000 0.000 0.276 10 G C 1.156 176.059 174.900 0.005 0.000 1.346 10 G CA -0.084 45.025 45.100 0.014 0.000 1.034 10 G HN 0.280 nan 8.290 nan 0.000 0.512 11 G N -0.550 108.252 108.800 0.004 0.000 2.514 11 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 11 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 11 G C 1.667 176.570 174.900 0.005 0.000 1.198 11 G CA 1.198 46.299 45.100 0.002 0.000 0.780 11 G HN 0.462 nan 8.290 nan 0.000 0.565 12 I N 1.060 121.634 120.570 0.006 0.000 2.406 12 I HA 0.046 4.216 4.170 -0.000 0.000 0.249 12 I C 3.072 179.193 176.117 0.006 0.000 1.122 12 I CA 0.695 61.998 61.300 0.005 0.000 1.431 12 I CB -0.425 37.575 38.000 -0.000 0.000 1.087 12 I HN 0.242 nan 8.210 nan 0.000 0.424 13 G N 0.288 109.094 108.800 0.009 0.000 2.446 13 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 13 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 13 G C 1.599 176.507 174.900 0.013 0.000 1.168 13 G CA 0.557 45.666 45.100 0.014 0.000 0.771 13 G HN 0.374 nan 8.290 nan 0.000 0.551 14 Q N 0.222 120.027 119.800 0.009 0.000 2.049 14 Q HA -0.054 4.286 4.340 -0.000 0.000 0.198 14 Q C 0.190 176.197 176.000 0.011 0.000 0.971 14 Q CA 1.500 57.308 55.803 0.007 0.000 0.833 14 Q CB -0.594 28.143 28.738 -0.002 0.000 0.896 14 Q HN 0.435 nan 8.270 nan 0.000 0.434 15 P HA -0.185 nan 4.420 nan 0.000 0.216 15 P C 1.523 178.836 177.300 0.022 0.000 1.150 15 P CA 1.050 64.164 63.100 0.023 0.000 0.837 15 P CB -0.026 31.689 31.700 0.026 0.000 0.786 16 L N 0.479 121.708 121.223 0.009 0.000 2.017 16 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 16 L C 2.377 179.247 176.870 -0.000 0.000 1.073 16 L CA 2.059 56.894 54.840 -0.010 0.000 0.745 16 L CB -1.494 40.552 42.059 -0.021 0.000 0.894 16 L HN -0.149 nan 8.230 nan 0.000 0.432 17 S N -0.363 115.345 115.700 0.013 0.000 2.400 17 S HA -0.166 4.304 4.470 -0.000 0.000 0.232 17 S C 1.777 176.397 174.600 0.034 0.000 1.025 17 S CA 1.490 59.705 58.200 0.024 0.000 0.993 17 S CB -0.586 62.630 63.200 0.026 0.000 0.808 17 S HN 0.493 nan 8.310 nan 0.000 0.478 18 L N 1.263 122.506 121.223 0.034 0.000 2.027 18 L HA 0.051 4.391 4.340 -0.000 0.000 0.206 18 L C 1.889 178.799 176.870 0.067 0.000 1.074 18 L CA 1.547 56.413 54.840 0.044 0.000 0.745 18 L CB -0.782 41.300 42.059 0.039 0.000 0.898 18 L HN 0.137 nan 8.230 nan 0.000 0.433 19 L N -0.801 120.468 121.223 0.075 0.000 2.042 19 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 19 L C 2.434 179.419 176.870 0.191 0.000 1.076 19 L CA 1.465 56.381 54.840 0.127 0.000 0.749 19 L CB -1.232 40.883 42.059 0.094 0.000 0.893 19 L HN 0.259 nan 8.230 nan 0.000 0.432 20 L N -0.626 120.669 121.223 0.120 0.000 2.046 20 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 20 L C 2.502 179.452 176.870 0.134 0.000 1.077 20 L CA 1.565 56.495 54.840 0.149 0.000 0.747 20 L CB -1.052 41.041 42.059 0.057 0.000 0.896 20 L HN 0.255 nan 8.230 nan 0.000 0.432 21 K N -0.137 120.316 120.400 0.089 0.000 2.148 21 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 21 K C 1.700 178.340 176.600 0.067 0.000 1.050 21 K CA 1.204 57.532 56.287 0.069 0.000 0.942 21 K CB -0.258 32.272 32.500 0.051 0.000 0.724 21 K HN 0.243 nan 8.250 nan 0.000 0.446 22 N N 0.112 118.858 118.700 0.077 0.000 2.459 22 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 22 N C -0.034 175.496 175.510 0.032 0.000 1.046 22 N CA 0.412 53.496 53.050 0.056 0.000 0.904 22 N CB -0.134 38.391 38.487 0.064 0.000 0.964 22 N HN 0.101 nan 8.380 nan 0.000 0.444 23 S N 0.808 116.539 115.700 0.052 0.000 2.523 23 S HA 0.245 4.715 4.470 -0.000 0.000 0.275 23 S C -1.631 172.946 174.600 -0.039 0.000 1.281 23 S CA -1.531 56.641 58.200 -0.046 0.000 1.050 23 S CB 1.247 64.413 63.200 -0.055 0.000 0.937 23 S HN -0.054 nan 8.310 nan 0.000 0.492 24 P HA -0.014 nan 4.420 nan 0.000 0.225 24 P C 0.882 178.153 177.300 -0.049 0.000 1.148 24 P CA 0.857 63.922 63.100 -0.059 0.000 0.779 24 P CB 0.046 31.703 31.700 -0.073 0.000 0.780 25 L N -2.180 119.002 121.223 -0.069 0.000 2.395 25 L HA 0.016 4.356 4.340 -0.000 0.000 0.218 25 L C 0.668 177.554 176.870 0.026 0.000 1.130 25 L CA 0.359 55.182 54.840 -0.028 0.000 0.826 25 L CB -0.427 41.609 42.059 -0.038 0.000 0.941 25 L HN -0.197 nan 8.230 nan 0.000 0.451 26 V N 0.176 120.118 119.914 0.047 0.000 2.407 26 V HA 0.119 4.239 4.120 -0.000 0.000 0.278 26 V C 1.041 177.159 176.094 0.041 0.000 1.037 26 V CA 0.212 62.549 62.300 0.062 0.000 0.900 26 V CB 1.598 33.478 31.823 0.095 0.000 0.983 26 V HN 0.273 nan 8.190 nan 0.000 0.459 27 S N 3.856 119.579 115.700 0.038 0.000 2.499 27 S HA 0.263 4.733 4.470 -0.000 0.000 0.225 27 S C 0.798 175.422 174.600 0.039 0.000 1.050 27 S CA -0.159 58.061 58.200 0.032 0.000 0.928 27 S CB 0.417 63.633 63.200 0.027 0.000 0.803 27 S HN 0.584 nan 8.310 nan 0.000 0.506 28 R N 0.370 120.898 120.500 0.047 0.000 2.510 28 R HA 0.521 4.861 4.340 -0.000 0.000 0.287 28 R C -2.504 173.835 176.300 0.065 0.000 1.084 28 R CA -0.611 55.522 56.100 0.056 0.000 0.934 28 R CB 1.811 32.144 30.300 0.055 0.000 1.201 28 R HN 0.346 nan 8.270 nan 0.000 0.431 29 L N 3.716 124.983 121.223 0.073 0.000 2.349 29 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 29 L C -0.827 176.110 176.870 0.111 0.000 0.996 29 L CA -0.068 54.820 54.840 0.080 0.000 0.825 29 L CB 1.995 44.095 42.059 0.068 0.000 1.243 29 L HN 0.706 nan 8.230 nan 0.000 0.412 30 T N 3.429 118.065 114.554 0.137 0.000 2.792 30 T HA 0.700 5.049 4.350 -0.000 0.000 0.280 30 T C -0.411 174.416 174.700 0.211 0.000 0.990 30 T CA -0.647 61.592 62.100 0.232 0.000 0.960 30 T CB 0.925 69.923 68.868 0.216 0.000 0.939 30 T HN 0.449 nan 8.240 nan 0.000 0.439 31 L N 3.521 124.899 121.223 0.259 0.000 2.322 31 L HA 0.628 4.968 4.340 -0.000 0.000 0.281 31 L C -0.956 176.093 176.870 0.298 0.000 1.014 31 L CA -1.260 53.702 54.840 0.204 0.000 0.815 31 L CB 1.328 43.453 42.059 0.110 0.000 1.247 31 L HN 0.724 nan 8.230 nan 0.000 0.421 32 Y N 2.640 123.012 120.300 0.121 0.000 2.425 32 Y HA 0.639 5.189 4.550 -0.000 0.000 0.344 32 Y C -1.053 174.887 175.900 0.067 0.000 0.969 32 Y CA -0.457 57.709 58.100 0.109 0.000 1.052 32 Y CB 1.793 40.290 38.460 0.063 0.000 1.215 32 Y HN 0.577 nan 8.280 nan 0.000 0.451 33 D N 3.503 123.404 120.400 -0.833 0.000 2.671 33 D HA 0.197 4.837 4.640 -0.000 0.000 0.273 33 D C 0.200 176.014 176.300 -0.810 0.000 1.264 33 D CA -0.314 53.278 54.000 -0.680 0.000 0.788 33 D CB 1.483 42.141 40.800 -0.236 0.000 1.324 33 D HN 0.684 nan 8.370 nan 0.000 0.424 34 I N -1.248 119.061 120.570 -0.436 0.000 3.684 34 I HA 0.566 4.736 4.170 -0.000 0.000 0.304 34 I C 0.413 176.396 176.117 -0.224 0.000 1.278 34 I CA 0.122 61.261 61.300 -0.269 0.000 1.272 34 I CB 0.088 38.017 38.000 -0.118 0.000 1.029 34 I HN 0.251 nan 8.210 nan 0.000 0.458 35 A N 0.068 122.740 122.820 -0.248 0.000 2.612 35 A HA 0.549 4.869 4.320 -0.000 0.000 0.293 35 A C 0.311 177.720 177.584 -0.292 0.000 1.075 35 A CA -0.304 51.524 52.037 -0.348 0.000 0.680 35 A CB 0.456 19.163 19.000 -0.489 0.000 1.279 35 A HN 0.358 nan 8.150 nan 0.000 0.411 36 H N -0.344 118.685 119.070 -0.069 0.000 3.904 36 H HA -0.246 4.310 4.556 -0.000 0.000 0.189 36 H C 1.660 176.949 175.328 -0.065 0.000 0.960 36 H CA 2.350 58.363 56.048 -0.059 0.000 1.226 36 H CB -2.290 27.443 29.762 -0.048 0.000 1.078 36 H HN 0.991 nan 8.280 nan 0.000 0.347 37 T N -1.146 113.398 114.554 -0.016 0.000 2.803 37 T HA -0.100 4.249 4.350 -0.000 0.000 0.269 37 T C -0.723 173.955 174.700 -0.037 0.000 1.052 37 T CA 1.339 63.423 62.100 -0.027 0.000 1.136 37 T CB -1.000 67.830 68.868 -0.062 0.000 0.864 37 T HN 0.322 nan 8.240 nan 0.000 0.467 38 P HA -0.074 nan 4.420 nan 0.000 0.215 38 P C 1.927 179.199 177.300 -0.046 0.000 1.157 38 P CA 1.528 64.594 63.100 -0.058 0.000 0.874 38 P CB -0.637 31.032 31.700 -0.052 0.000 0.790 39 G N -0.801 107.987 108.800 -0.019 0.000 2.403 39 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 39 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 39 G C 1.620 176.495 174.900 -0.041 0.000 1.154 39 G CA 0.472 45.558 45.100 -0.024 0.000 0.784 39 G HN 0.146 nan 8.290 nan 0.000 0.538 40 V N 1.657 121.557 119.914 -0.024 0.000 2.295 40 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 40 V C 3.330 179.396 176.094 -0.047 0.000 1.049 40 V CA 2.034 64.317 62.300 -0.029 0.000 1.024 40 V CB -0.852 30.967 31.823 -0.007 0.000 0.648 40 V HN 0.453 nan 8.190 nan 0.000 0.447 41 A N -0.036 122.754 122.820 -0.049 0.000 1.933 41 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 41 A C 2.442 179.966 177.584 -0.100 0.000 1.175 41 A CA 2.085 54.085 52.037 -0.061 0.000 0.628 41 A CB -0.792 18.167 19.000 -0.070 0.000 0.814 41 A HN 0.575 nan 8.150 nan 0.000 0.444 42 A N 0.137 122.883 122.820 -0.123 0.000 1.865 42 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 42 A C 1.944 179.296 177.584 -0.386 0.000 1.191 42 A CA 2.270 54.188 52.037 -0.199 0.000 0.623 42 A CB -0.747 18.165 19.000 -0.147 0.000 0.826 42 A HN 0.532 nan 8.150 nan 0.000 0.444 43 D N 0.045 120.288 120.400 -0.261 0.000 2.088 43 D HA -0.150 4.490 4.640 -0.000 0.000 0.191 43 D C 1.892 178.077 176.300 -0.192 0.000 0.992 43 D CA 1.632 55.492 54.000 -0.234 0.000 0.831 43 D CB -0.423 40.314 40.800 -0.105 0.000 0.973 43 D HN 0.389 nan 8.370 nan 0.000 0.447 44 L N 0.542 121.701 121.223 -0.107 0.000 2.127 44 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 44 L C 2.542 179.394 176.870 -0.029 0.000 1.089 44 L CA 1.402 56.216 54.840 -0.044 0.000 0.757 44 L CB -0.585 41.463 42.059 -0.019 0.000 0.899 44 L HN 0.145 nan 8.230 nan 0.000 0.434 45 S N -1.951 113.709 115.700 -0.065 0.000 2.507 45 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 45 S C 1.524 176.199 174.600 0.125 0.000 0.988 45 S CA 0.620 58.825 58.200 0.008 0.000 0.944 45 S CB -0.704 62.490 63.200 -0.009 0.000 0.762 45 S HN 0.568 nan 8.310 nan 0.000 0.526 46 H N 0.070 119.143 119.070 0.005 0.000 2.555 46 H HA 0.329 4.885 4.556 -0.000 0.000 0.269 46 H C 0.188 175.520 175.328 0.007 0.000 0.988 46 H CA -0.144 55.906 56.048 0.005 0.000 1.178 46 H CB 0.075 29.839 29.762 0.003 0.000 1.373 46 H HN 0.417 nan 8.280 nan 0.000 0.588 47 I N 2.409 123.048 120.570 0.116 0.000 2.529 47 I HA -0.082 4.088 4.170 -0.000 0.000 0.284 47 I C 1.205 177.354 176.117 0.054 0.000 1.082 47 I CA 0.141 61.484 61.300 0.071 0.000 1.406 47 I CB 0.959 38.990 38.000 0.053 0.000 1.405 47 I HN 0.365 nan 8.210 nan 0.000 0.548 48 E N 3.940 124.164 120.200 0.039 0.000 2.352 48 E HA 0.004 4.354 4.350 -0.000 0.000 0.197 48 E C -0.029 176.584 176.600 0.021 0.000 1.224 48 E CA -0.273 56.143 56.400 0.026 0.000 1.118 48 E CB -0.485 29.226 29.700 0.018 0.000 1.198 48 E HN 0.715 nan 8.360 nan 0.000 0.454 49 T N -3.252 111.318 114.554 0.026 0.000 2.922 49 T HA 0.288 4.637 4.350 -0.000 0.000 0.281 49 T C 0.907 175.620 174.700 0.022 0.000 1.005 49 T CA -0.997 61.115 62.100 0.020 0.000 0.982 49 T CB 2.214 71.096 68.868 0.023 0.000 1.158 49 T HN 0.054 nan 8.240 nan 0.000 0.566 50 R N 0.198 120.709 120.500 0.017 0.000 2.073 50 R HA 0.100 4.440 4.340 -0.000 0.000 0.234 50 R C 1.209 177.524 176.300 0.025 0.000 1.134 50 R CA 0.987 57.098 56.100 0.018 0.000 0.952 50 R CB -0.902 29.405 30.300 0.011 0.000 0.850 50 R HN 0.868 nan 8.270 nan 0.000 0.433 51 A N 1.364 124.202 122.820 0.030 0.000 2.567 51 A HA 0.040 4.360 4.320 -0.000 0.000 0.240 51 A C -0.301 177.306 177.584 0.038 0.000 1.053 51 A CA 0.490 52.549 52.037 0.037 0.000 0.755 51 A CB 0.170 19.198 19.000 0.046 0.000 0.978 51 A HN 0.340 nan 8.150 nan 0.000 0.507 52 T N 2.927 117.505 114.554 0.040 0.000 2.794 52 T HA 0.416 4.766 4.350 -0.000 0.000 0.296 52 T C 0.055 174.782 174.700 0.044 0.000 0.949 52 T CA -0.168 61.955 62.100 0.039 0.000 1.101 52 T CB 0.557 69.449 68.868 0.041 0.000 0.905 52 T HN 0.420 nan 8.240 nan 0.000 0.516 53 V N 5.054 124.988 119.914 0.033 0.000 2.398 53 V HA 0.494 4.614 4.120 -0.000 0.000 0.286 53 V C 0.117 176.216 176.094 0.008 0.000 1.026 53 V CA -0.694 61.623 62.300 0.029 0.000 0.868 53 V CB 1.398 33.229 31.823 0.013 0.000 0.982 53 V HN 0.746 nan 8.190 nan 0.000 0.443 54 K N 2.584 122.995 120.400 0.019 0.000 2.468 54 K HA 0.711 5.031 4.320 -0.000 0.000 0.252 54 K C -0.216 176.316 176.600 -0.113 0.000 0.932 54 K CA -0.553 55.688 56.287 -0.076 0.000 0.794 54 K CB 2.624 35.107 32.500 -0.029 0.000 1.241 54 K HN 0.879 nan 8.250 nan 0.000 0.428 55 G N 1.781 110.404 108.800 -0.294 0.000 2.452 55 G HA2 0.611 4.571 3.960 -0.000 0.000 0.324 55 G HA3 0.611 4.571 3.960 -0.000 0.000 0.324 55 G C -1.623 173.019 174.900 -0.430 0.000 1.214 55 G CA -0.291 44.693 45.100 -0.194 0.000 0.947 55 G HN 0.386 nan 8.290 nan 0.000 0.478 56 Y N 0.463 120.786 120.300 0.039 0.000 2.512 56 Y HA 0.631 5.181 4.550 -0.000 0.000 0.348 56 Y C -0.333 175.564 175.900 -0.006 0.000 0.990 56 Y CA -1.141 57.004 58.100 0.074 0.000 1.033 56 Y CB 2.831 41.404 38.460 0.188 0.000 1.259 56 Y HN 0.379 nan 8.280 nan 0.000 0.461 57 L N 2.614 123.920 121.223 0.138 0.000 2.438 57 L HA 0.785 5.125 4.340 -0.000 0.000 0.270 57 L C -0.223 176.680 176.870 0.055 0.000 0.972 57 L CA 0.044 54.858 54.840 -0.044 0.000 0.831 57 L CB 1.127 43.154 42.059 -0.054 0.000 1.273 57 L HN 0.827 nan 8.230 nan 0.000 0.405 58 G N 5.486 114.284 108.800 -0.003 0.000 2.733 58 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 58 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 58 G C -2.586 172.511 174.900 0.329 0.000 1.373 58 G CA -0.380 44.807 45.100 0.145 0.000 0.838 58 G HN 0.500 nan 8.290 nan 0.000 0.588 59 P HA -0.138 nan 4.420 nan 0.000 0.216 59 P C 1.920 179.257 177.300 0.062 0.000 1.153 59 P CA 2.040 65.223 63.100 0.138 0.000 0.858 59 P CB 0.095 31.848 31.700 0.087 0.000 0.789 60 E N 0.275 120.516 120.200 0.069 0.000 2.153 60 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 60 E C 1.568 178.189 176.600 0.034 0.000 0.988 60 E CA 1.426 57.848 56.400 0.037 0.000 0.811 60 E CB -1.204 28.522 29.700 0.043 0.000 0.746 60 E HN 0.434 nan 8.360 nan 0.000 0.466 61 Q N 0.078 119.942 119.800 0.106 0.000 2.360 61 Q HA 0.229 4.568 4.340 -0.000 0.000 0.202 61 Q C 2.272 178.268 176.000 -0.006 0.000 0.915 61 Q CA -0.197 55.686 55.803 0.133 0.000 0.943 61 Q CB 0.243 29.165 28.738 0.307 0.000 1.064 61 Q HN 0.261 nan 8.270 nan 0.000 0.511 62 L N 1.728 122.875 121.223 -0.126 0.000 2.046 62 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 62 L C -0.623 175.982 176.870 -0.443 0.000 1.077 62 L CA 1.289 55.871 54.840 -0.430 0.000 0.747 62 L CB -1.108 40.603 42.059 -0.580 0.000 0.896 62 L HN 0.167 nan 8.230 nan 0.000 0.432 63 P HA -0.214 nan 4.420 nan 0.000 0.216 63 P C 0.679 177.717 177.300 -0.437 0.000 1.153 63 P CA 1.718 64.386 63.100 -0.720 0.000 0.858 63 P CB -0.213 30.995 31.700 -0.821 0.000 0.789 64 D N -0.819 119.364 120.400 -0.361 0.000 2.224 64 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 64 D C 2.132 178.053 176.300 -0.631 0.000 0.965 64 D CA 0.672 54.477 54.000 -0.325 0.000 0.852 64 D CB -0.660 40.057 40.800 -0.138 0.000 0.947 64 D HN 0.223 nan 8.370 nan 0.000 0.494 65 C N 0.560 119.301 119.300 -0.930 0.000 2.466 65 C HA 0.005 4.465 4.460 -0.000 0.000 0.278 65 C C 2.573 177.342 174.990 -0.368 0.000 1.288 65 C CA 0.251 58.717 59.018 -0.920 0.000 1.722 65 C CB -1.059 26.313 27.740 -0.613 0.000 2.017 65 C HN 0.241 nan 8.230 nan 0.000 0.488 66 L N 0.068 121.127 121.223 -0.274 0.000 2.509 66 L HA 0.134 4.474 4.340 -0.000 0.000 0.222 66 L C 0.824 177.663 176.870 -0.051 0.000 1.123 66 L CA 0.180 54.949 54.840 -0.119 0.000 0.856 66 L CB -0.393 41.618 42.059 -0.080 0.000 0.985 66 L HN 0.068 nan 8.230 nan 0.000 0.456 67 K N 1.169 121.518 120.400 -0.086 0.000 2.366 67 K HA 0.192 4.511 4.320 -0.000 0.000 0.279 67 K C 0.942 177.537 176.600 -0.008 0.000 1.098 67 K CA 0.910 57.178 56.287 -0.032 0.000 1.087 67 K CB -0.313 32.155 32.500 -0.053 0.000 0.901 67 K HN 0.252 nan 8.250 nan 0.000 0.463 68 G N 2.448 111.257 108.800 0.015 0.000 2.141 68 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.231 68 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.231 68 G C 0.285 175.201 174.900 0.027 0.000 0.984 68 G CA -0.117 44.996 45.100 0.022 0.000 0.660 68 G HN 0.644 nan 8.290 nan 0.000 0.525 69 C N 1.074 120.391 119.300 0.028 0.000 2.644 69 C HA 0.423 4.883 4.460 -0.000 0.000 0.417 69 C C 1.636 176.652 174.990 0.044 0.000 1.304 69 C CA 0.161 59.200 59.018 0.035 0.000 2.035 69 C CB 0.732 28.493 27.740 0.034 0.000 2.673 69 C HN 0.504 nan 8.230 nan 0.000 0.602 70 D N 0.494 120.920 120.400 0.043 0.000 2.262 70 D HA 0.073 4.713 4.640 -0.000 0.000 0.212 70 D C 0.071 176.403 176.300 0.054 0.000 0.964 70 D CA 1.181 55.208 54.000 0.044 0.000 0.875 70 D CB 0.337 41.157 40.800 0.034 0.000 0.996 70 D HN 0.340 nan 8.370 nan 0.000 0.497 71 V N 1.412 121.357 119.914 0.051 0.000 2.709 71 V HA 0.355 4.475 4.120 -0.000 0.000 0.308 71 V C -0.347 175.783 176.094 0.060 0.000 1.062 71 V CA -0.821 61.513 62.300 0.057 0.000 0.901 71 V CB 2.863 34.704 31.823 0.029 0.000 1.003 71 V HN -0.244 nan 8.190 nan 0.000 0.425 72 V N 4.686 124.646 119.914 0.076 0.000 2.487 72 V HA 0.626 4.745 4.120 -0.000 0.000 0.298 72 V C -0.463 175.675 176.094 0.074 0.000 1.028 72 V CA -0.710 61.632 62.300 0.070 0.000 0.860 72 V CB 1.968 33.838 31.823 0.078 0.000 0.991 72 V HN 0.683 nan 8.190 nan 0.000 0.427 73 V N 6.826 126.775 119.914 0.058 0.000 2.540 73 V HA 0.638 4.758 4.120 -0.000 0.000 0.302 73 V C -0.643 175.480 176.094 0.047 0.000 1.035 73 V CA -0.361 61.970 62.300 0.051 0.000 0.873 73 V CB 1.689 33.530 31.823 0.030 0.000 0.992 73 V HN 0.776 nan 8.190 nan 0.000 0.428 74 I N 9.388 129.983 120.570 0.042 0.000 2.503 74 I HA 0.404 4.574 4.170 -0.000 0.000 0.277 74 I C -1.737 174.395 176.117 0.024 0.000 1.078 74 I CA -1.572 59.753 61.300 0.042 0.000 1.184 74 I CB 2.105 40.132 38.000 0.044 0.000 1.353 74 I HN 0.548 nan 8.210 nan 0.000 0.490 75 P HA 0.059 nan 4.420 nan 0.000 0.255 75 P C 0.603 177.912 177.300 0.015 0.000 1.248 75 P CA 0.163 63.268 63.100 0.010 0.000 0.807 75 P CB 0.366 32.069 31.700 0.006 0.000 1.150 76 A N 0.451 123.289 122.820 0.030 0.000 2.540 76 A HA 0.463 4.783 4.320 -0.000 0.000 0.239 76 A C 0.881 178.471 177.584 0.010 0.000 1.061 76 A CA 1.039 53.094 52.037 0.031 0.000 0.758 76 A CB -0.791 18.243 19.000 0.056 0.000 0.991 76 A HN 0.414 nan 8.150 nan 0.000 0.502 77 G N -0.782 108.021 108.800 0.005 0.000 2.361 77 G HA2 0.462 4.422 3.960 -0.000 0.000 0.305 77 G HA3 0.462 4.422 3.960 -0.000 0.000 0.305 77 G C -0.938 173.958 174.900 -0.006 0.000 1.367 77 G CA -0.131 44.963 45.100 -0.010 0.000 0.951 77 G HN 1.916 nan 8.290 nan 0.000 0.615 78 V N 2.116 122.022 119.914 -0.013 0.000 2.509 78 V HA 0.785 4.905 4.120 -0.000 0.000 0.284 78 V C -1.635 174.455 176.094 -0.006 0.000 1.047 78 V CA -1.531 60.764 62.300 -0.008 0.000 0.952 78 V CB 1.419 33.235 31.823 -0.011 0.000 0.988 78 V HN 0.769 nan 8.190 nan 0.000 0.469 79 P HA 0.317 nan 4.420 nan 0.000 0.277 79 P C -0.690 176.610 177.300 -0.000 0.000 1.240 79 P CA -0.555 62.545 63.100 0.001 0.000 0.798 79 P CB 0.836 32.538 31.700 0.003 0.000 0.979 80 R N 1.226 121.726 120.500 0.000 0.000 2.694 80 R HA 0.209 4.549 4.340 -0.000 0.000 0.268 80 R C 0.695 176.995 176.300 -0.001 0.000 1.061 80 R CA -0.070 56.029 56.100 -0.002 0.000 1.133 80 R CB 0.437 30.735 30.300 -0.004 0.000 1.020 80 R HN 0.422 nan 8.270 nan 0.000 0.475 81 K N 2.071 122.470 120.400 -0.002 0.000 2.185 81 K HA 0.374 4.693 4.320 -0.000 0.000 0.240 81 K C -2.373 174.225 176.600 -0.003 0.000 0.983 81 K CA -2.169 54.117 56.287 -0.001 0.000 0.873 81 K CB 1.139 33.639 32.500 -0.001 0.000 1.118 81 K HN 0.310 nan 8.250 nan 0.000 0.441 82 P HA -0.012 nan 4.420 nan 0.000 0.264 82 P C 0.593 177.889 177.300 -0.005 0.000 1.183 82 P CA 0.977 64.074 63.100 -0.004 0.000 0.763 82 P CB 0.333 32.031 31.700 -0.003 0.000 0.807 83 G N 1.829 110.624 108.800 -0.008 0.000 2.217 83 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.246 83 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.246 83 G C 0.144 175.038 174.900 -0.009 0.000 0.990 83 G CA 0.052 45.147 45.100 -0.008 0.000 0.627 83 G HN 0.572 nan 8.290 nan 0.000 0.522 84 M N 2.387 121.982 119.600 -0.009 0.000 2.314 84 M HA 0.578 5.058 4.480 -0.000 0.000 0.342 84 M C 1.205 177.495 176.300 -0.016 0.000 1.171 84 M CA 0.273 55.567 55.300 -0.009 0.000 1.098 84 M CB 1.142 33.739 32.600 -0.005 0.000 1.559 84 M HN 0.454 nan 8.290 nan 0.000 0.459 85 T N 0.754 115.297 114.554 -0.018 0.000 2.884 85 T HA 0.438 4.788 4.350 -0.000 0.000 0.277 85 T C 0.780 175.463 174.700 -0.028 0.000 0.976 85 T CA -0.629 61.453 62.100 -0.030 0.000 0.956 85 T CB 1.041 69.888 68.868 -0.034 0.000 1.113 85 T HN 0.816 nan 8.240 nan 0.000 0.554 86 R N -0.362 120.112 120.500 -0.044 0.000 2.193 86 R HA 0.043 4.383 4.340 -0.000 0.000 0.213 86 R C 1.761 178.056 176.300 -0.009 0.000 1.055 86 R CA 1.043 57.123 56.100 -0.034 0.000 0.995 86 R CB -0.346 29.915 30.300 -0.065 0.000 0.893 86 R HN 0.763 nan 8.270 nan 0.000 0.459 87 D N 0.652 121.042 120.400 -0.017 0.000 2.219 87 D HA -0.129 4.511 4.640 -0.000 0.000 0.205 87 D C 1.062 177.390 176.300 0.047 0.000 0.970 87 D CA 0.921 54.923 54.000 0.003 0.000 0.851 87 D CB 0.084 40.857 40.800 -0.046 0.000 0.943 87 D HN 0.040 nan 8.370 nan 0.000 0.488 88 D N -0.319 120.096 120.400 0.025 0.000 2.263 88 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 88 D C 1.513 177.838 176.300 0.042 0.000 0.971 88 D CA 0.372 54.391 54.000 0.033 0.000 0.867 88 D CB 0.069 40.876 40.800 0.012 0.000 0.929 88 D HN 0.261 nan 8.370 nan 0.000 0.492 89 L N -0.056 121.189 121.223 0.036 0.000 2.554 89 L HA 0.036 4.376 4.340 -0.000 0.000 0.226 89 L C 1.673 178.547 176.870 0.006 0.000 1.137 89 L CA 0.337 55.185 54.840 0.014 0.000 0.863 89 L CB -1.062 40.997 42.059 -0.000 0.000 0.985 89 L HN -0.042 nan 8.230 nan 0.000 0.451 90 F N 1.111 121.013 119.950 -0.081 0.000 2.069 90 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 90 F C 2.279 177.992 175.800 -0.145 0.000 1.113 90 F CA 1.679 59.605 58.000 -0.123 0.000 1.214 90 F CB -0.135 38.796 39.000 -0.115 0.000 0.978 90 F HN 0.228 nan 8.300 nan 0.000 0.474 91 N N -0.523 118.104 118.700 -0.120 0.000 2.166 91 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 91 N C 2.015 177.405 175.510 -0.201 0.000 1.019 91 N CA 1.812 54.760 53.050 -0.170 0.000 0.856 91 N CB -0.908 37.595 38.487 0.026 0.000 0.993 91 N HN 0.397 nan 8.380 nan 0.000 0.426 92 T N 0.213 114.680 114.554 -0.145 0.000 2.937 92 T HA 0.055 4.405 4.350 -0.000 0.000 0.260 92 T C 1.442 176.046 174.700 -0.161 0.000 1.051 92 T CA 0.831 62.865 62.100 -0.110 0.000 1.141 92 T CB 0.076 68.911 68.868 -0.055 0.000 0.879 92 T HN 0.047 nan 8.240 nan 0.000 0.459 93 N N 0.941 119.507 118.700 -0.224 0.000 2.395 93 N HA 0.297 5.037 4.740 -0.000 0.000 0.175 93 N C 2.005 177.325 175.510 -0.317 0.000 1.029 93 N CA 0.944 53.869 53.050 -0.209 0.000 0.897 93 N CB -0.464 37.932 38.487 -0.152 0.000 0.991 93 N HN 0.467 nan 8.380 nan 0.000 0.441 94 A N 0.333 122.772 122.820 -0.635 0.000 1.883 94 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 94 A C 2.252 179.565 177.584 -0.450 0.000 1.186 94 A CA 2.165 53.673 52.037 -0.882 0.000 0.624 94 A CB -1.212 16.583 19.000 -2.007 0.000 0.822 94 A HN 0.286 nan 8.150 nan 0.000 0.444 95 T N 0.465 114.883 114.554 -0.228 0.000 2.720 95 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 95 T C 1.793 176.504 174.700 0.019 0.000 1.037 95 T CA 1.434 63.570 62.100 0.060 0.000 1.144 95 T CB -0.303 68.614 68.868 0.081 0.000 0.864 95 T HN 0.313 nan 8.240 nan 0.000 0.444 96 I N 1.094 121.644 120.570 -0.033 0.000 2.142 96 I HA -0.115 4.055 4.170 -0.000 0.000 0.240 96 I C 2.606 178.726 176.117 0.005 0.000 1.078 96 I CA 1.137 62.435 61.300 -0.003 0.000 1.343 96 I CB -1.442 36.549 38.000 -0.015 0.000 1.046 96 I HN 0.131 nan 8.210 nan 0.000 0.405 97 V N 1.504 121.401 119.914 -0.028 0.000 2.287 97 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 97 V C 2.835 178.949 176.094 0.033 0.000 1.053 97 V CA 1.892 64.189 62.300 -0.006 0.000 1.027 97 V CB -1.347 30.451 31.823 -0.041 0.000 0.646 97 V HN 0.471 nan 8.190 nan 0.000 0.447 98 A N -0.292 122.562 122.820 0.056 0.000 1.972 98 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 98 A C 2.375 180.008 177.584 0.082 0.000 1.169 98 A CA 2.450 54.556 52.037 0.116 0.000 0.635 98 A CB -0.868 18.277 19.000 0.242 0.000 0.810 98 A HN 0.533 nan 8.150 nan 0.000 0.446 99 T N 0.282 114.874 114.554 0.064 0.000 2.732 99 T HA -0.029 4.321 4.350 -0.000 0.000 0.261 99 T C 1.805 176.515 174.700 0.016 0.000 1.040 99 T CA 1.445 63.570 62.100 0.041 0.000 1.145 99 T CB -0.322 68.573 68.868 0.044 0.000 0.866 99 T HN 0.373 nan 8.240 nan 0.000 0.427 100 L N 1.270 122.505 121.223 0.020 0.000 2.109 100 L HA -0.052 4.287 4.340 -0.000 0.000 0.207 100 L C 3.025 179.908 176.870 0.021 0.000 1.086 100 L CA 1.410 56.250 54.840 0.000 0.000 0.760 100 L CB -1.000 41.073 42.059 0.022 0.000 0.910 100 L HN 0.442 nan 8.230 nan 0.000 0.437 101 T N -2.825 111.766 114.554 0.062 0.000 2.904 101 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 101 T C 1.986 176.682 174.700 -0.007 0.000 1.059 101 T CA 0.729 62.915 62.100 0.143 0.000 1.137 101 T CB -0.268 68.734 68.868 0.223 0.000 0.879 101 T HN 0.263 nan 8.240 nan 0.000 0.467 102 A N 1.928 124.687 122.820 -0.101 0.000 1.940 102 A HA 0.267 4.587 4.320 -0.000 0.000 0.219 102 A C 2.765 180.162 177.584 -0.311 0.000 1.176 102 A CA 1.867 53.725 52.037 -0.298 0.000 0.631 102 A CB -1.318 17.622 19.000 -0.100 0.000 0.814 102 A HN 0.738 nan 8.150 nan 0.000 0.446 103 A N -1.337 121.405 122.820 -0.129 0.000 1.968 103 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 103 A C 2.262 179.825 177.584 -0.035 0.000 1.169 103 A CA 1.435 53.452 52.037 -0.033 0.000 0.638 103 A CB -1.112 17.899 19.000 0.018 0.000 0.812 103 A HN 0.582 nan 8.150 nan 0.000 0.446 104 C N -0.953 118.316 119.300 -0.051 0.000 2.432 104 C HA 0.029 4.489 4.460 -0.000 0.000 0.277 104 C C 3.315 178.213 174.990 -0.152 0.000 1.249 104 C CA 0.872 59.901 59.018 0.017 0.000 1.725 104 C CB -1.264 26.606 27.740 0.216 0.000 2.028 104 C HN 0.703 nan 8.230 nan 0.000 0.477 105 A N -0.196 122.276 122.820 -0.580 0.000 1.940 105 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 105 A C 2.014 179.263 177.584 -0.559 0.000 1.176 105 A CA 1.887 53.323 52.037 -1.001 0.000 0.631 105 A CB -0.556 17.581 19.000 -1.438 0.000 0.814 105 A HN 0.755 nan 8.150 nan 0.000 0.446 106 Q N -1.836 117.655 119.800 -0.516 0.000 2.137 106 Q HA -0.087 4.253 4.340 -0.000 0.000 0.198 106 Q C 1.581 177.210 176.000 -0.618 0.000 0.960 106 Q CA 1.651 57.140 55.803 -0.524 0.000 0.847 106 Q CB -0.045 28.310 28.738 -0.637 0.000 0.915 106 Q HN 0.918 nan 8.270 nan 0.000 0.448 107 H N -2.393 116.613 119.070 -0.106 0.000 2.750 107 H HA 0.212 4.768 4.556 -0.000 0.000 0.263 107 H C 0.274 175.576 175.328 -0.044 0.000 0.964 107 H CA 0.312 56.317 56.048 -0.071 0.000 1.205 107 H CB 0.900 30.610 29.762 -0.087 0.000 1.454 107 H HN 0.304 nan 8.280 nan 0.000 0.503 108 C N -0.777 118.545 119.300 0.037 0.000 3.327 108 C HA 0.322 4.782 4.460 -0.000 0.000 0.192 108 C C -1.893 173.148 174.990 0.084 0.000 1.603 108 C CA -1.515 57.539 59.018 0.059 0.000 1.222 108 C CB 0.575 28.359 27.740 0.073 0.000 1.981 108 C HN 0.168 nan 8.230 nan 0.000 0.563 109 P HA -0.043 nan 4.420 nan 0.000 0.226 109 P C 0.616 178.031 177.300 0.192 0.000 1.153 109 P CA 1.437 64.609 63.100 0.121 0.000 0.777 109 P CB 0.277 31.974 31.700 -0.005 0.000 0.794 110 D N -0.372 120.098 120.400 0.116 0.000 2.339 110 D HA 0.155 4.795 4.640 -0.000 0.000 0.217 110 D C 1.021 177.378 176.300 0.094 0.000 1.050 110 D CA 0.095 54.152 54.000 0.095 0.000 0.856 110 D CB 0.179 41.017 40.800 0.062 0.000 0.922 110 D HN 0.129 nan 8.370 nan 0.000 0.518 111 A N 0.806 123.693 122.820 0.112 0.000 2.366 111 A HA 0.359 4.679 4.320 -0.000 0.000 0.249 111 A C 0.635 178.285 177.584 0.111 0.000 1.084 111 A CA -0.291 51.808 52.037 0.103 0.000 0.794 111 A CB 0.400 19.463 19.000 0.105 0.000 1.034 111 A HN -0.028 nan 8.150 nan 0.000 0.491 112 M N 1.918 121.592 119.600 0.125 0.000 2.211 112 M HA 0.300 4.780 4.480 -0.000 0.000 0.356 112 M C -0.645 175.758 176.300 0.172 0.000 1.216 112 M CA 0.070 55.489 55.300 0.197 0.000 1.134 112 M CB 0.291 33.040 32.600 0.247 0.000 1.564 112 M HN 0.323 nan 8.290 nan 0.000 0.463 113 I N 3.191 123.852 120.570 0.152 0.000 2.406 113 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 113 I C -0.680 175.549 176.117 0.186 0.000 0.999 113 I CA -0.597 60.757 61.300 0.091 0.000 1.124 113 I CB 1.558 39.505 38.000 -0.088 0.000 1.289 113 I HN 0.658 nan 8.210 nan 0.000 0.441 114 C N 6.955 126.357 119.300 0.170 0.000 2.316 114 C HA 0.505 4.965 4.460 -0.000 0.000 0.324 114 C C 0.203 175.237 174.990 0.073 0.000 1.226 114 C CA -0.769 58.355 59.018 0.178 0.000 1.450 114 C CB 0.396 28.258 27.740 0.203 0.000 2.123 114 C HN 0.399 nan 8.230 nan 0.000 0.454 115 I N 4.289 124.885 120.570 0.043 0.000 2.312 115 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 115 I C 0.791 176.892 176.117 -0.028 0.000 1.031 115 I CA 0.100 61.406 61.300 0.010 0.000 1.293 115 I CB 0.925 38.931 38.000 0.011 0.000 1.403 115 I HN 0.708 nan 8.210 nan 0.000 0.484 116 I N 2.833 123.385 120.570 -0.029 0.000 3.526 116 I HA -0.009 4.161 4.170 -0.000 0.000 0.294 116 I C 1.008 177.101 176.117 -0.040 0.000 1.229 116 I CA 0.339 61.607 61.300 -0.054 0.000 1.408 116 I CB 0.281 38.253 38.000 -0.047 0.000 1.127 116 I HN 0.449 nan 8.210 nan 0.000 0.439 117 S N 3.000 118.686 115.700 -0.023 0.000 2.673 117 S HA -0.055 4.414 4.470 -0.000 0.000 0.308 117 S C 0.327 174.913 174.600 -0.024 0.000 1.246 117 S CA 0.052 58.239 58.200 -0.022 0.000 1.077 117 S CB -0.387 62.799 63.200 -0.023 0.000 0.814 117 S HN 0.246 nan 8.310 nan 0.000 0.503 118 N N 4.247 122.938 118.700 -0.015 0.000 2.454 118 N HA 0.126 4.866 4.740 -0.000 0.000 0.254 118 N C -2.426 173.079 175.510 -0.008 0.000 1.228 118 N CA -0.877 52.170 53.050 -0.005 0.000 0.900 118 N CB 0.508 38.996 38.487 0.002 0.000 1.089 118 N HN 0.329 nan 8.380 nan 0.000 0.449 119 P HA 0.117 nan 4.420 nan 0.000 0.297 119 P C 0.813 178.090 177.300 -0.038 0.000 1.342 119 P CA -0.331 62.765 63.100 -0.008 0.000 0.801 119 P CB 1.143 32.840 31.700 -0.005 0.000 0.920 120 V N 3.230 123.099 119.914 -0.076 0.000 2.568 120 V HA -0.247 3.873 4.120 -0.000 0.000 0.253 120 V C 1.914 177.878 176.094 -0.217 0.000 1.072 120 V CA 1.777 64.005 62.300 -0.121 0.000 1.084 120 V CB -1.166 30.564 31.823 -0.155 0.000 0.676 120 V HN 0.514 nan 8.190 nan 0.000 0.469 121 N N -0.085 118.416 118.700 -0.332 0.000 2.364 121 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 121 N C 1.847 177.324 175.510 -0.055 0.000 1.022 121 N CA 1.525 54.367 53.050 -0.348 0.000 0.883 121 N CB -0.052 38.257 38.487 -0.296 0.000 0.965 121 N HN 0.466 nan 8.380 nan 0.000 0.438 122 S N -1.547 114.136 115.700 -0.029 0.000 2.514 122 S HA 0.085 4.554 4.470 -0.000 0.000 0.223 122 S C 1.787 176.420 174.600 0.056 0.000 1.046 122 S CA 0.016 58.231 58.200 0.025 0.000 0.914 122 S CB 0.304 63.538 63.200 0.056 0.000 0.807 122 S HN 0.209 nan 8.310 nan 0.000 0.497 123 T N 2.777 117.351 114.554 0.034 0.000 2.951 123 T HA 0.132 4.482 4.350 -0.000 0.000 0.268 123 T C 1.569 176.259 174.700 -0.017 0.000 1.073 123 T CA 0.690 62.792 62.100 0.003 0.000 1.134 123 T CB -0.146 68.715 68.868 -0.011 0.000 0.884 123 T HN 0.170 nan 8.240 nan 0.000 0.479 124 I N 1.295 121.856 120.570 -0.014 0.000 2.277 124 I HA 0.020 4.190 4.170 -0.000 0.000 0.243 124 I C -0.785 175.164 176.117 -0.280 0.000 1.094 124 I CA 0.735 61.993 61.300 -0.070 0.000 1.393 124 I CB -2.051 35.992 38.000 0.071 0.000 1.078 124 I HN 0.109 nan 8.210 nan 0.000 0.417 125 P HA -0.177 nan 4.420 nan 0.000 0.216 125 P C 2.114 179.339 177.300 -0.126 0.000 1.154 125 P CA 1.665 64.501 63.100 -0.440 0.000 0.865 125 P CB 0.014 31.527 31.700 -0.312 0.000 0.789 126 I N -1.400 119.154 120.570 -0.027 0.000 2.179 126 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 126 I C 2.047 178.194 176.117 0.049 0.000 1.088 126 I CA 1.736 63.072 61.300 0.059 0.000 1.357 126 I CB -1.129 36.909 38.000 0.063 0.000 1.051 126 I HN 0.005 nan 8.210 nan 0.000 0.409 127 T N 0.784 115.348 114.554 0.016 0.000 2.788 127 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 127 T C 2.046 176.770 174.700 0.039 0.000 1.044 127 T CA 1.354 63.485 62.100 0.052 0.000 1.139 127 T CB -0.303 68.557 68.868 -0.014 0.000 0.867 127 T HN 0.475 nan 8.240 nan 0.000 0.454 128 A N 1.865 124.637 122.820 -0.079 0.000 1.877 128 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 128 A C 2.334 179.720 177.584 -0.330 0.000 1.186 128 A CA 1.208 53.062 52.037 -0.306 0.000 0.620 128 A CB -0.377 18.479 19.000 -0.240 0.000 0.822 128 A HN 0.307 nan 8.150 nan 0.000 0.443 129 E N -0.088 120.037 120.200 -0.125 0.000 2.150 129 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 129 E C 2.196 178.813 176.600 0.029 0.000 0.985 129 E CA 1.100 57.471 56.400 -0.050 0.000 0.814 129 E CB -0.606 29.104 29.700 0.016 0.000 0.752 129 E HN 0.385 nan 8.360 nan 0.000 0.466 130 V N 0.753 120.722 119.914 0.091 0.000 2.295 130 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 130 V C 2.107 178.294 176.094 0.155 0.000 1.049 130 V CA 1.576 63.959 62.300 0.138 0.000 1.024 130 V CB -0.557 31.353 31.823 0.146 0.000 0.648 130 V HN 0.107 nan 8.190 nan 0.000 0.447 131 F N 0.598 120.539 119.950 -0.016 0.000 2.171 131 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 131 F C 2.333 178.185 175.800 0.086 0.000 1.090 131 F CA 1.485 59.513 58.000 0.045 0.000 1.293 131 F CB -0.405 38.676 39.000 0.136 0.000 1.013 131 F HN 0.082 nan 8.300 nan 0.000 0.486 132 K N 0.027 120.497 120.400 0.117 0.000 2.057 132 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 132 K C 2.055 178.701 176.600 0.077 0.000 1.049 132 K CA 1.359 57.693 56.287 0.078 0.000 0.931 132 K CB -0.246 32.233 32.500 -0.035 0.000 0.714 132 K HN 0.157 nan 8.250 nan 0.000 0.440 133 K N 0.166 120.610 120.400 0.074 0.000 2.152 133 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 133 K C 1.470 178.059 176.600 -0.017 0.000 1.048 133 K CA 1.392 57.698 56.287 0.031 0.000 0.933 133 K CB -0.070 32.461 32.500 0.052 0.000 0.721 133 K HN 0.250 nan 8.250 nan 0.000 0.447 134 H N -1.397 117.632 119.070 -0.069 0.000 2.539 134 H HA 0.168 4.723 4.556 -0.000 0.000 0.269 134 H C 0.767 176.060 175.328 -0.058 0.000 0.980 134 H CA 0.542 56.531 56.048 -0.099 0.000 1.152 134 H CB 0.664 30.307 29.762 -0.199 0.000 1.407 134 H HN 0.375 nan 8.280 nan 0.000 0.564 135 G N 0.558 109.407 108.800 0.081 0.000 2.221 135 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.265 135 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.265 135 G C 0.622 175.580 174.900 0.096 0.000 1.041 135 G CA 0.704 45.850 45.100 0.076 0.000 0.807 135 G HN 0.427 nan 8.290 nan 0.000 0.502 136 V N -0.342 119.656 119.914 0.139 0.000 3.252 136 V HA 0.368 4.488 4.120 -0.000 0.000 0.320 136 V C 0.414 176.704 176.094 0.326 0.000 1.459 136 V CA -0.479 61.910 62.300 0.148 0.000 1.095 136 V CB -0.132 31.702 31.823 0.018 0.000 0.997 136 V HN 0.508 nan 8.190 nan 0.000 0.469 137 Y N 2.637 123.064 120.300 0.212 0.000 2.480 137 Y HA 0.311 4.861 4.550 -0.000 0.000 0.341 137 Y C 0.303 176.269 175.900 0.110 0.000 1.031 137 Y CA -0.065 58.175 58.100 0.233 0.000 1.295 137 Y CB 0.261 38.834 38.460 0.189 0.000 1.162 137 Y HN 0.392 nan 8.280 nan 0.000 0.523 138 N N 8.502 127.081 118.700 -0.202 0.000 2.518 138 N HA 0.290 5.030 4.740 -0.000 0.000 0.254 138 N C -2.069 173.042 175.510 -0.665 0.000 0.979 138 N CA -2.147 50.666 53.050 -0.396 0.000 0.930 138 N CB 1.439 39.831 38.487 -0.159 0.000 1.152 138 N HN 0.377 nan 8.380 nan 0.000 0.505 139 P HA -0.094 nan 4.420 nan 0.000 0.228 139 P C -0.071 176.982 177.300 -0.411 0.000 1.151 139 P CA 1.091 63.796 63.100 -0.658 0.000 0.770 139 P CB 0.117 31.515 31.700 -0.504 0.000 0.786 140 N N -0.064 118.437 118.700 -0.331 0.000 2.467 140 N HA 0.012 4.752 4.740 -0.000 0.000 0.184 140 N C 1.252 176.572 175.510 -0.316 0.000 1.106 140 N CA 0.375 53.279 53.050 -0.245 0.000 0.892 140 N CB -0.017 38.399 38.487 -0.118 0.000 0.969 140 N HN 0.211 nan 8.380 nan 0.000 0.454 141 K N 0.161 120.333 120.400 -0.380 0.000 2.413 141 K HA 0.286 4.606 4.320 -0.000 0.000 0.204 141 K C -0.417 175.889 176.600 -0.490 0.000 1.041 141 K CA 0.058 56.164 56.287 -0.302 0.000 1.082 141 K CB 1.185 33.626 32.500 -0.099 0.000 0.871 141 K HN 0.081 nan 8.250 nan 0.000 0.535 142 I N 1.354 121.493 120.570 -0.718 0.000 2.378 142 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 142 I C -1.012 174.729 176.117 -0.627 0.000 0.992 142 I CA -0.864 60.133 61.300 -0.505 0.000 1.154 142 I CB 1.045 38.861 38.000 -0.307 0.000 1.315 142 I HN -0.164 nan 8.210 nan 0.000 0.448 143 F N 3.400 123.355 119.950 0.009 0.000 2.518 143 F HA 0.490 5.017 4.527 -0.000 0.000 0.323 143 F C 0.740 176.502 175.800 -0.063 0.000 1.129 143 F CA -0.872 57.127 58.000 -0.002 0.000 0.920 143 F CB 1.903 40.952 39.000 0.081 0.000 1.160 143 F HN 0.388 nan 8.300 nan 0.000 0.440 144 G N 2.544 111.424 108.800 0.133 0.000 2.394 144 G HA2 0.429 4.389 3.960 -0.000 0.000 0.298 144 G HA3 0.429 4.389 3.960 -0.000 0.000 0.298 144 G C -0.577 174.266 174.900 -0.096 0.000 1.087 144 G CA -0.409 44.750 45.100 0.100 0.000 1.035 144 G HN 0.482 nan 8.290 nan 0.000 0.420 145 V N 3.584 123.367 119.914 -0.219 0.000 2.381 145 V HA 0.111 4.231 4.120 -0.000 0.000 0.257 145 V C 1.478 177.371 176.094 -0.335 0.000 1.057 145 V CA 0.626 62.677 62.300 -0.414 0.000 1.013 145 V CB 0.315 31.931 31.823 -0.344 0.000 1.069 145 V HN 0.908 nan 8.190 nan 0.000 0.484 146 T N -0.709 113.652 114.554 -0.322 0.000 3.105 146 T HA -0.035 4.315 4.350 -0.000 0.000 0.253 146 T C 1.538 176.097 174.700 -0.235 0.000 1.047 146 T CA 0.374 62.306 62.100 -0.280 0.000 0.944 146 T CB -0.006 68.771 68.868 -0.151 0.000 1.016 146 T HN 0.540 nan 8.240 nan 0.000 0.544 147 T N 2.612 117.037 114.554 -0.215 0.000 2.778 147 T HA -0.073 4.277 4.350 -0.000 0.000 0.269 147 T C 1.624 176.271 174.700 -0.088 0.000 1.050 147 T CA 1.092 63.127 62.100 -0.108 0.000 1.137 147 T CB -0.469 68.366 68.868 -0.054 0.000 0.860 147 T HN 0.256 nan 8.240 nan 0.000 0.468 148 L N 1.709 122.854 121.223 -0.131 0.000 2.127 148 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 148 L C 1.709 178.523 176.870 -0.093 0.000 1.089 148 L CA 1.733 56.518 54.840 -0.092 0.000 0.757 148 L CB -0.708 41.282 42.059 -0.115 0.000 0.899 148 L HN 0.110 nan 8.230 nan 0.000 0.434 149 D N -0.587 119.751 120.400 -0.104 0.000 2.144 149 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 149 D C 2.214 178.469 176.300 -0.076 0.000 0.978 149 D CA 1.440 55.405 54.000 -0.058 0.000 0.833 149 D CB 0.016 40.810 40.800 -0.011 0.000 0.961 149 D HN 0.348 nan 8.370 nan 0.000 0.470 150 I N 0.530 121.065 120.570 -0.057 0.000 2.202 150 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 150 I C 2.578 178.664 176.117 -0.052 0.000 1.091 150 I CA 0.587 61.866 61.300 -0.036 0.000 1.368 150 I CB -0.562 37.437 38.000 -0.002 0.000 1.058 150 I HN -0.150 nan 8.210 nan 0.000 0.410 151 V N 0.618 120.511 119.914 -0.034 0.000 2.282 151 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 151 V C 2.689 178.682 176.094 -0.168 0.000 1.057 151 V CA 2.033 64.321 62.300 -0.021 0.000 1.032 151 V CB -0.700 31.169 31.823 0.077 0.000 0.645 151 V HN 0.363 nan 8.190 nan 0.000 0.447 152 R N -0.224 120.106 120.500 -0.284 0.000 2.083 152 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 152 R C 2.450 178.257 176.300 -0.821 0.000 1.137 152 R CA 1.574 57.264 56.100 -0.684 0.000 0.951 152 R CB -0.683 29.241 30.300 -0.626 0.000 0.851 152 R HN 0.551 nan 8.270 nan 0.000 0.434 153 A N 1.435 124.022 122.820 -0.388 0.000 1.908 153 A HA -0.224 4.095 4.320 -0.000 0.000 0.218 153 A C 1.745 179.271 177.584 -0.097 0.000 1.181 153 A CA 1.874 53.803 52.037 -0.181 0.000 0.627 153 A CB -0.769 18.192 19.000 -0.065 0.000 0.818 153 A HN 0.454 nan 8.150 nan 0.000 0.445 154 N N 0.019 118.669 118.700 -0.082 0.000 2.120 154 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 154 N C 1.945 177.451 175.510 -0.007 0.000 1.024 154 N CA 1.010 54.052 53.050 -0.014 0.000 0.852 154 N CB -0.246 38.242 38.487 0.002 0.000 1.003 154 N HN 0.512 nan 8.380 nan 0.000 0.424 155 A N 0.910 123.683 122.820 -0.078 0.000 1.898 155 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 155 A C 1.593 179.267 177.584 0.151 0.000 1.181 155 A CA 1.077 53.106 52.037 -0.013 0.000 0.620 155 A CB -0.548 18.399 19.000 -0.088 0.000 0.819 155 A HN 0.158 nan 8.150 nan 0.000 0.442 156 F N -0.262 119.700 119.950 0.019 0.000 2.163 156 F HA -0.025 4.502 4.527 -0.000 0.000 0.297 156 F C 2.470 178.291 175.800 0.035 0.000 1.094 156 F CA 0.414 58.422 58.000 0.013 0.000 1.290 156 F CB -1.203 37.792 39.000 -0.009 0.000 1.017 156 F HN 0.017 nan 8.300 nan 0.000 0.483 157 V N 0.180 120.224 119.914 0.217 0.000 2.427 157 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 157 V C 2.636 178.854 176.094 0.207 0.000 1.051 157 V CA 1.540 63.975 62.300 0.225 0.000 1.048 157 V CB -1.312 30.636 31.823 0.207 0.000 0.666 157 V HN 0.311 nan 8.190 nan 0.000 0.456 158 A N 0.981 123.888 122.820 0.145 0.000 1.933 158 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 158 A C 2.189 179.839 177.584 0.111 0.000 1.175 158 A CA 1.936 54.040 52.037 0.112 0.000 0.628 158 A CB -0.392 18.654 19.000 0.077 0.000 0.814 158 A HN 0.792 nan 8.150 nan 0.000 0.444 159 E N 0.209 120.484 120.200 0.126 0.000 2.046 159 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 159 E C 1.821 178.482 176.600 0.101 0.000 0.982 159 E CA 1.109 57.568 56.400 0.100 0.000 0.800 159 E CB -0.641 29.116 29.700 0.095 0.000 0.756 159 E HN 0.523 nan 8.360 nan 0.000 0.449 160 L N 0.242 121.546 121.223 0.136 0.000 2.187 160 L HA -0.103 4.237 4.340 -0.000 0.000 0.213 160 L C 1.952 178.916 176.870 0.157 0.000 1.100 160 L CA 0.981 55.918 54.840 0.162 0.000 0.765 160 L CB -0.321 41.889 42.059 0.252 0.000 0.904 160 L HN 0.069 nan 8.230 nan 0.000 0.437 161 K N -0.004 120.481 120.400 0.140 0.000 2.399 161 K HA 0.226 4.546 4.320 -0.000 0.000 0.204 161 K C 1.014 177.640 176.600 0.043 0.000 1.023 161 K CA 0.565 56.892 56.287 0.067 0.000 1.127 161 K CB 0.659 33.185 32.500 0.043 0.000 0.856 161 K HN 0.247 nan 8.250 nan 0.000 0.514 162 G N 1.890 110.721 108.800 0.052 0.000 2.249 162 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.273 162 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.273 162 G C -0.175 174.743 174.900 0.031 0.000 1.036 162 G CA 0.040 45.162 45.100 0.036 0.000 0.824 162 G HN 0.098 nan 8.290 nan 0.000 0.504 163 L N 0.332 121.579 121.223 0.041 0.000 2.379 163 L HA 0.543 4.883 4.340 -0.000 0.000 0.269 163 L C 0.483 177.374 176.870 0.035 0.000 1.084 163 L CA -1.323 53.539 54.840 0.036 0.000 0.802 163 L CB 1.318 43.404 42.059 0.046 0.000 1.175 163 L HN 0.247 nan 8.230 nan 0.000 0.448 164 D N 2.981 123.398 120.400 0.029 0.000 2.343 164 D HA 0.118 4.758 4.640 -0.000 0.000 0.255 164 D C -1.780 174.538 176.300 0.030 0.000 1.187 164 D CA -1.651 52.365 54.000 0.026 0.000 0.875 164 D CB 1.537 42.349 40.800 0.021 0.000 1.136 164 D HN 0.225 nan 8.370 nan 0.000 0.469 165 P HA -0.171 nan 4.420 nan 0.000 0.216 165 P C 0.968 178.288 177.300 0.033 0.000 1.154 165 P CA 1.850 64.967 63.100 0.029 0.000 0.865 165 P CB 0.099 31.808 31.700 0.014 0.000 0.789 166 A N -0.498 122.341 122.820 0.033 0.000 2.076 166 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 166 A C 2.124 179.730 177.584 0.037 0.000 1.160 166 A CA 1.310 53.370 52.037 0.039 0.000 0.653 166 A CB -0.882 18.139 19.000 0.035 0.000 0.801 166 A HN 0.140 nan 8.150 nan 0.000 0.455 167 R N -1.055 119.465 120.500 0.034 0.000 2.297 167 R HA 0.165 4.505 4.340 -0.000 0.000 0.197 167 R C -0.445 175.878 176.300 0.038 0.000 0.943 167 R CA 0.089 56.208 56.100 0.032 0.000 1.038 167 R CB 0.196 30.512 30.300 0.028 0.000 0.957 167 R HN 0.343 nan 8.270 nan 0.000 0.484 168 V N 0.161 120.101 119.914 0.043 0.000 2.532 168 V HA 0.289 4.409 4.120 -0.000 0.000 0.295 168 V C -0.116 176.007 176.094 0.048 0.000 1.041 168 V CA -0.526 61.804 62.300 0.051 0.000 0.926 168 V CB 1.864 33.723 31.823 0.060 0.000 0.992 168 V HN -0.074 nan 8.190 nan 0.000 0.457 169 S N 2.757 118.488 115.700 0.051 0.000 2.737 169 S HA 0.529 4.999 4.470 -0.000 0.000 0.269 169 S C -1.295 173.337 174.600 0.053 0.000 1.150 169 S CA -0.415 57.813 58.200 0.048 0.000 1.077 169 S CB 1.333 64.559 63.200 0.044 0.000 1.075 169 S HN 0.936 nan 8.310 nan 0.000 0.476 170 V N 6.683 126.626 119.914 0.049 0.000 2.483 170 V HA 0.809 4.929 4.120 -0.000 0.000 0.297 170 V C -2.684 173.435 176.094 0.042 0.000 1.027 170 V CA -2.213 60.120 62.300 0.054 0.000 0.855 170 V CB 1.934 33.795 31.823 0.063 0.000 0.995 170 V HN 0.685 nan 8.190 nan 0.000 0.424 171 P HA 0.321 nan 4.420 nan 0.000 0.276 171 P C -0.914 176.409 177.300 0.037 0.000 1.230 171 P CA -0.011 63.117 63.100 0.046 0.000 0.776 171 P CB 1.589 33.323 31.700 0.056 0.000 0.888 172 V N 4.783 124.713 119.914 0.025 0.000 2.540 172 V HA 0.506 4.625 4.120 -0.000 0.000 0.302 172 V C 0.631 176.725 176.094 0.000 0.000 1.035 172 V CA -0.650 61.654 62.300 0.007 0.000 0.873 172 V CB 1.534 33.353 31.823 -0.007 0.000 0.992 172 V HN 0.536 nan 8.190 nan 0.000 0.428 173 I N 1.064 121.621 120.570 -0.021 0.000 3.294 173 I HA 1.077 5.247 4.170 -0.000 0.000 0.311 173 I C 0.713 176.683 176.117 -0.245 0.000 1.111 173 I CA -0.012 61.248 61.300 -0.068 0.000 0.976 173 I CB 2.159 40.192 38.000 0.056 0.000 1.260 173 I HN 0.905 nan 8.210 nan 0.000 0.474 174 G N 1.064 109.471 108.800 -0.655 0.000 3.185 174 G HA2 0.267 4.227 3.960 -0.000 0.000 0.242 174 G HA3 0.267 4.227 3.960 -0.000 0.000 0.242 174 G C 0.060 174.679 174.900 -0.468 0.000 1.754 174 G CA 0.079 44.628 45.100 -0.917 0.000 1.225 174 G HN 1.775 nan 8.290 nan 0.000 0.539 175 G N -1.816 106.824 108.800 -0.268 0.000 2.650 175 G HA2 0.576 4.535 3.960 -0.000 0.000 0.310 175 G HA3 0.576 4.535 3.960 -0.000 0.000 0.310 175 G C -1.373 173.386 174.900 -0.236 0.000 1.270 175 G CA 0.584 45.480 45.100 -0.340 0.000 0.810 175 G HN 1.421 nan 8.290 nan 0.000 0.493 176 H N -0.273 118.552 119.070 -0.409 0.000 2.336 176 H HA 0.735 5.291 4.556 -0.000 0.000 0.230 176 H C -0.341 174.862 175.328 -0.208 0.000 1.426 176 H CA 0.167 56.055 56.048 -0.265 0.000 1.359 176 H CB 0.124 29.734 29.762 -0.254 0.000 1.555 176 H HN 0.857 nan 8.280 nan 0.000 0.512 177 A N 1.564 124.166 122.820 -0.363 0.000 2.518 177 A HA 0.551 4.870 4.320 -0.000 0.000 0.295 177 A C 0.856 178.314 177.584 -0.210 0.000 1.052 177 A CA -0.114 51.731 52.037 -0.320 0.000 0.824 177 A CB 0.158 19.021 19.000 -0.228 0.000 1.325 177 A HN 1.047 nan 8.150 nan 0.000 0.394 178 G N 2.575 111.264 108.800 -0.185 0.000 2.622 178 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.307 178 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.307 178 G C 1.112 175.954 174.900 -0.097 0.000 1.226 178 G CA 0.873 45.904 45.100 -0.117 0.000 0.997 178 G HN 1.055 nan 8.290 nan 0.000 0.551 179 K N 1.069 121.423 120.400 -0.076 0.000 2.281 179 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 179 K C 2.831 179.387 176.600 -0.073 0.000 1.046 179 K CA 1.919 58.167 56.287 -0.064 0.000 0.938 179 K CB -0.373 32.098 32.500 -0.048 0.000 0.737 179 K HN 0.752 nan 8.250 nan 0.000 0.458 180 T N -0.946 113.554 114.554 -0.090 0.000 3.072 180 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 180 T C 0.910 175.534 174.700 -0.127 0.000 1.127 180 T CA 0.213 62.251 62.100 -0.103 0.000 1.107 180 T CB -0.269 68.526 68.868 -0.122 0.000 0.910 180 T HN 0.012 nan 8.240 nan 0.000 0.513 181 I N 2.134 122.637 120.570 -0.111 0.000 2.347 181 I HA 0.320 4.490 4.170 -0.000 0.000 0.294 181 I C -0.483 175.589 176.117 -0.075 0.000 1.090 181 I CA -0.497 60.752 61.300 -0.085 0.000 1.314 181 I CB 0.420 38.385 38.000 -0.058 0.000 1.423 181 I HN 0.178 nan 8.210 nan 0.000 0.503 182 I N 9.547 130.069 120.570 -0.079 0.000 2.371 182 I HA 0.281 4.451 4.170 -0.000 0.000 0.282 182 I C -2.156 173.938 176.117 -0.037 0.000 1.031 182 I CA -1.898 59.361 61.300 -0.068 0.000 1.180 182 I CB 1.092 39.057 38.000 -0.059 0.000 1.336 182 I HN 0.311 nan 8.210 nan 0.000 0.467 183 P HA 0.184 nan 4.420 nan 0.000 0.281 183 P C -0.676 176.640 177.300 0.026 0.000 1.252 183 P CA -0.225 62.880 63.100 0.009 0.000 0.778 183 P CB 1.186 32.898 31.700 0.020 0.000 0.895 184 L N 5.258 126.508 121.223 0.044 0.000 2.397 184 L HA 0.214 4.554 4.340 -0.000 0.000 0.263 184 L C 1.738 178.661 176.870 0.088 0.000 1.136 184 L CA -0.639 54.240 54.840 0.065 0.000 1.019 184 L CB 0.193 42.290 42.059 0.064 0.000 1.352 184 L HN 0.294 nan 8.230 nan 0.000 0.420 185 I N 0.447 121.086 120.570 0.114 0.000 2.439 185 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 185 I C 2.595 178.803 176.117 0.152 0.000 1.139 185 I CA 1.324 62.711 61.300 0.145 0.000 1.438 185 I CB -0.697 37.406 38.000 0.171 0.000 1.085 185 I HN 0.649 nan 8.210 nan 0.000 0.427 186 S N 0.790 116.576 115.700 0.144 0.000 2.440 186 S HA -0.200 4.270 4.470 -0.000 0.000 0.238 186 S C 1.524 176.180 174.600 0.094 0.000 1.010 186 S CA 0.885 59.157 58.200 0.121 0.000 0.972 186 S CB -0.466 62.803 63.200 0.115 0.000 0.774 186 S HN 0.601 nan 8.310 nan 0.000 0.501 187 Q N 0.036 119.889 119.800 0.089 0.000 2.204 187 Q HA 0.284 4.623 4.340 -0.000 0.000 0.209 187 Q C 0.072 176.116 176.000 0.074 0.000 0.861 187 Q CA -0.423 55.424 55.803 0.073 0.000 0.971 187 Q CB 0.232 29.010 28.738 0.067 0.000 1.095 187 Q HN 0.628 nan 8.270 nan 0.000 0.486 188 C N 1.552 120.906 119.300 0.089 0.000 2.653 188 C HA 0.194 4.654 4.460 -0.000 0.000 0.421 188 C C 0.618 175.649 174.990 0.069 0.000 1.334 188 C CA 0.368 59.438 59.018 0.088 0.000 1.885 188 C CB 0.107 27.922 27.740 0.123 0.000 2.645 188 C HN 0.237 nan 8.230 nan 0.000 0.601 189 T N 8.848 123.438 114.554 0.060 0.000 2.758 189 T HA 0.460 4.810 4.350 -0.000 0.000 0.285 189 T C -2.235 172.494 174.700 0.049 0.000 0.981 189 T CA -0.364 61.765 62.100 0.048 0.000 0.965 189 T CB 1.479 70.371 68.868 0.041 0.000 0.927 189 T HN 0.704 nan 8.240 nan 0.000 0.448 190 P HA 0.183 nan 4.420 nan 0.000 0.279 190 P C 0.868 178.188 177.300 0.033 0.000 1.282 190 P CA -0.582 62.537 63.100 0.032 0.000 0.788 190 P CB 1.080 32.792 31.700 0.021 0.000 1.139 191 K N 0.451 120.862 120.400 0.018 0.000 2.081 191 K HA -0.239 4.081 4.320 -0.000 0.000 0.222 191 K C 0.532 177.136 176.600 0.007 0.000 1.055 191 K CA 2.123 58.418 56.287 0.012 0.000 0.954 191 K CB -2.213 30.283 32.500 -0.007 0.000 0.732 191 K HN 0.372 nan 8.250 nan 0.000 0.458 192 V N 0.339 120.227 119.914 -0.043 0.000 3.932 192 V HA -0.200 3.920 4.120 -0.000 0.000 0.535 192 V C -1.225 174.757 176.094 -0.188 0.000 0.690 192 V CA 1.023 63.228 62.300 -0.159 0.000 2.073 192 V CB -0.885 30.890 31.823 -0.081 0.000 2.455 192 V HN 0.489 nan 8.190 nan 0.000 0.518 193 D N 6.032 126.234 120.400 -0.330 0.000 2.248 193 D HA 0.855 5.495 4.640 -0.000 0.000 0.246 193 D C -0.523 175.527 176.300 -0.416 0.000 1.027 193 D CA -0.014 53.857 54.000 -0.215 0.000 0.853 193 D CB 1.423 42.149 40.800 -0.125 0.000 1.243 193 D HN 0.592 nan 8.370 nan 0.000 0.462 194 F N 0.782 120.734 119.950 0.004 0.000 2.588 194 F HA 0.442 4.969 4.527 -0.000 0.000 0.310 194 F C -2.071 173.713 175.800 -0.027 0.000 1.082 194 F CA -2.087 55.910 58.000 -0.005 0.000 0.929 194 F CB 1.566 40.567 39.000 0.003 0.000 1.254 194 F HN 0.089 nan 8.300 nan 0.000 0.455 195 P HA 0.105 nan 4.420 nan 0.000 0.268 195 P C 0.240 177.552 177.300 0.020 0.000 1.205 195 P CA -0.134 63.003 63.100 0.063 0.000 0.771 195 P CB 0.893 32.623 31.700 0.050 0.000 0.858 196 Q N 2.579 122.346 119.800 -0.055 0.000 2.181 196 Q HA -0.217 4.123 4.340 -0.000 0.000 0.205 196 Q C 1.345 177.248 176.000 -0.162 0.000 0.980 196 Q CA 2.061 57.764 55.803 -0.168 0.000 0.862 196 Q CB -0.536 28.076 28.738 -0.209 0.000 0.905 196 Q HN 0.537 nan 8.270 nan 0.000 0.429 197 D N -0.561 119.789 120.400 -0.084 0.000 2.104 197 D HA -0.245 4.395 4.640 -0.000 0.000 0.194 197 D C 1.477 177.748 176.300 -0.049 0.000 0.994 197 D CA 1.460 55.426 54.000 -0.057 0.000 0.830 197 D CB -0.378 40.404 40.800 -0.029 0.000 0.959 197 D HN 0.425 nan 8.370 nan 0.000 0.452 198 Q N -0.434 119.352 119.800 -0.025 0.000 2.311 198 Q HA 0.035 4.375 4.340 -0.000 0.000 0.203 198 Q C 2.157 178.086 176.000 -0.118 0.000 0.954 198 Q CA 0.092 55.876 55.803 -0.030 0.000 0.885 198 Q CB 0.049 28.829 28.738 0.070 0.000 0.963 198 Q HN 0.159 nan 8.270 nan 0.000 0.471 199 L N 0.036 121.193 121.223 -0.111 0.000 2.005 199 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 199 L C 2.004 178.832 176.870 -0.069 0.000 1.072 199 L CA 1.837 56.592 54.840 -0.142 0.000 0.744 199 L CB -0.731 41.216 42.059 -0.187 0.000 0.895 199 L HN 0.019 nan 8.230 nan 0.000 0.433 200 S N -0.971 114.676 115.700 -0.089 0.000 2.374 200 S HA -0.221 4.249 4.470 -0.000 0.000 0.227 200 S C 1.803 176.424 174.600 0.035 0.000 1.037 200 S CA 1.869 60.102 58.200 0.055 0.000 1.024 200 S CB -0.747 62.458 63.200 0.009 0.000 0.861 200 S HN 0.597 nan 8.310 nan 0.000 0.456 201 T N 2.610 117.150 114.554 -0.023 0.000 2.746 201 T HA 0.027 4.377 4.350 -0.000 0.000 0.267 201 T C 1.733 176.403 174.700 -0.049 0.000 1.039 201 T CA 0.831 62.909 62.100 -0.036 0.000 1.142 201 T CB -0.408 68.429 68.868 -0.052 0.000 0.866 201 T HN 0.216 nan 8.240 nan 0.000 0.444 202 L N 1.178 122.346 121.223 -0.091 0.000 2.046 202 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 202 L C 2.923 179.790 176.870 -0.005 0.000 1.077 202 L CA 1.882 56.661 54.840 -0.101 0.000 0.747 202 L CB -0.740 41.164 42.059 -0.257 0.000 0.896 202 L HN 0.500 nan 8.230 nan 0.000 0.432 203 T N -3.824 110.752 114.554 0.036 0.000 2.777 203 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 203 T C 1.890 176.622 174.700 0.053 0.000 1.040 203 T CA 0.818 62.961 62.100 0.072 0.000 1.141 203 T CB -1.100 67.848 68.868 0.133 0.000 0.868 203 T HN 0.402 nan 8.240 nan 0.000 0.444 204 G N 1.618 110.445 108.800 0.046 0.000 2.476 204 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 204 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 204 G C 1.747 176.659 174.900 0.019 0.000 1.164 204 G CA 0.900 46.014 45.100 0.024 0.000 0.768 204 G HN 0.572 nan 8.290 nan 0.000 0.560 205 R N 0.015 120.521 120.500 0.010 0.000 2.115 205 R HA 0.079 4.419 4.340 -0.000 0.000 0.230 205 R C 2.557 178.955 176.300 0.163 0.000 1.111 205 R CA 0.911 57.010 56.100 -0.003 0.000 0.976 205 R CB -0.284 29.932 30.300 -0.141 0.000 0.870 205 R HN 0.448 nan 8.270 nan 0.000 0.445 206 I N 0.778 121.485 120.570 0.227 0.000 2.179 206 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 206 I C 2.435 178.625 176.117 0.122 0.000 1.088 206 I CA 1.472 62.916 61.300 0.240 0.000 1.357 206 I CB -0.291 37.790 38.000 0.135 0.000 1.051 206 I HN 0.301 nan 8.210 nan 0.000 0.409 207 Q N 0.248 120.084 119.800 0.061 0.000 2.084 207 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 207 Q C 1.519 177.519 176.000 -0.001 0.000 0.978 207 Q CA 1.422 57.229 55.803 0.008 0.000 0.844 207 Q CB -0.010 28.720 28.738 -0.012 0.000 0.898 207 Q HN 0.346 nan 8.270 nan 0.000 0.426 208 E N -0.511 119.701 120.200 0.020 0.000 2.463 208 E HA 0.142 4.492 4.350 -0.000 0.000 0.193 208 E C 1.193 177.815 176.600 0.036 0.000 1.041 208 E CA 0.243 56.647 56.400 0.007 0.000 0.879 208 E CB 0.227 29.923 29.700 -0.006 0.000 0.997 208 E HN 0.332 nan 8.360 nan 0.000 0.478 209 A N 0.314 123.194 122.820 0.099 0.000 1.997 209 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 209 A C 2.231 179.876 177.584 0.102 0.000 1.172 209 A CA 1.918 54.047 52.037 0.153 0.000 0.645 209 A CB -0.896 18.283 19.000 0.299 0.000 0.813 209 A HN 0.378 nan 8.150 nan 0.000 0.454 210 G N -1.769 107.072 108.800 0.068 0.000 2.408 210 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.215 210 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.215 210 G C 1.519 176.435 174.900 0.026 0.000 1.156 210 G CA 1.419 46.551 45.100 0.055 0.000 0.793 210 G HN 0.433 nan 8.290 nan 0.000 0.535 211 T N 1.089 115.646 114.554 0.005 0.000 2.821 211 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 211 T C 2.215 176.918 174.700 0.004 0.000 1.046 211 T CA 1.201 63.298 62.100 -0.004 0.000 1.139 211 T CB -0.059 68.799 68.868 -0.017 0.000 0.871 211 T HN 0.183 nan 8.240 nan 0.000 0.454 212 E N 0.838 121.045 120.200 0.012 0.000 2.106 212 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 212 E C 2.464 179.074 176.600 0.016 0.000 0.984 212 E CA 0.655 57.061 56.400 0.009 0.000 0.806 212 E CB -0.487 29.217 29.700 0.007 0.000 0.750 212 E HN 0.325 nan 8.360 nan 0.000 0.458 213 V N 1.000 120.933 119.914 0.030 0.000 2.427 213 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 213 V C 2.544 178.649 176.094 0.018 0.000 1.051 213 V CA 0.969 63.286 62.300 0.029 0.000 1.048 213 V CB -0.404 31.443 31.823 0.040 0.000 0.666 213 V HN 0.048 nan 8.190 nan 0.000 0.456 214 V N 0.030 119.952 119.914 0.014 0.000 2.287 214 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 214 V C 2.483 178.579 176.094 0.004 0.000 1.053 214 V CA 2.153 64.458 62.300 0.008 0.000 1.027 214 V CB -0.685 31.140 31.823 0.004 0.000 0.646 214 V HN 0.552 nan 8.190 nan 0.000 0.447 215 K N 0.206 120.607 120.400 0.002 0.000 2.032 215 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 215 K C 2.299 178.898 176.600 -0.001 0.000 1.048 215 K CA 1.570 57.856 56.287 -0.002 0.000 0.927 215 K CB -0.465 32.032 32.500 -0.005 0.000 0.712 215 K HN 0.479 nan 8.250 nan 0.000 0.441 216 A N 1.850 124.671 122.820 0.002 0.000 1.933 216 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 216 A C 1.847 179.432 177.584 0.003 0.000 1.175 216 A CA 1.382 53.420 52.037 0.002 0.000 0.628 216 A CB -0.218 18.785 19.000 0.005 0.000 0.814 216 A HN 0.175 nan 8.150 nan 0.000 0.444 217 K N -1.104 119.299 120.400 0.005 0.000 2.432 217 K HA 0.223 4.543 4.320 -0.000 0.000 0.196 217 K C 0.796 177.397 176.600 0.002 0.000 1.038 217 K CA 0.549 56.839 56.287 0.004 0.000 0.986 217 K CB -0.273 32.231 32.500 0.006 0.000 0.782 217 K HN 0.626 nan 8.250 nan 0.000 0.485 218 A N 0.704 123.524 122.820 0.001 0.000 2.640 218 A HA -0.206 4.114 4.320 -0.000 0.000 0.300 218 A C 1.017 178.601 177.584 -0.001 0.000 1.499 218 A CA 1.124 53.160 52.037 -0.001 0.000 0.759 218 A CB -2.188 16.811 19.000 -0.001 0.000 1.048 218 A HN 0.648 nan 8.150 nan 0.000 0.450 219 G N -2.566 106.234 108.800 -0.000 0.000 2.232 219 G HA2 0.150 4.110 3.960 -0.000 0.000 0.226 219 G HA3 0.150 4.110 3.960 -0.000 0.000 0.226 219 G C 1.200 176.100 174.900 -0.000 0.000 0.996 219 G CA 1.047 46.147 45.100 -0.000 0.000 0.626 219 G HN 2.316 nan 8.290 nan 0.000 0.509 220 A N 0.391 123.211 122.820 -0.000 0.000 2.291 220 A HA 0.661 4.981 4.320 -0.000 0.000 0.220 220 A C 1.818 179.402 177.584 0.001 0.000 1.262 220 A CA 1.803 53.840 52.037 -0.000 0.000 0.867 220 A CB -0.628 18.372 19.000 -0.001 0.000 0.888 220 A HN 2.538 nan 8.150 nan 0.000 0.487 221 G N -1.337 107.464 108.800 0.002 0.000 2.298 221 G HA2 0.316 4.276 3.960 -0.000 0.000 0.309 221 G HA3 0.316 4.276 3.960 -0.000 0.000 0.309 221 G C -0.143 174.761 174.900 0.007 0.000 1.279 221 G CA -0.083 45.019 45.100 0.004 0.000 1.042 221 G HN 1.331 nan 8.290 nan 0.000 0.480 222 S N -0.825 114.881 115.700 0.010 0.000 2.837 222 S HA 0.869 5.339 4.470 -0.000 0.000 0.314 222 S C 0.640 175.251 174.600 0.018 0.000 1.098 222 S CA 0.487 58.696 58.200 0.015 0.000 0.903 222 S CB 1.136 64.346 63.200 0.017 0.000 1.310 222 S HN 2.487 nan 8.310 nan 0.000 0.581 223 A N 1.206 124.041 122.820 0.026 0.000 2.550 223 A HA 0.384 4.704 4.320 -0.000 0.000 0.263 223 A C 1.157 178.754 177.584 0.022 0.000 1.065 223 A CA 0.552 52.605 52.037 0.028 0.000 0.786 223 A CB -1.118 17.904 19.000 0.036 0.000 0.985 223 A HN 1.065 nan 8.150 nan 0.000 0.518 224 T N 0.703 115.270 114.554 0.021 0.000 3.098 224 T HA 0.123 4.473 4.350 -0.000 0.000 0.246 224 T C 1.655 176.371 174.700 0.026 0.000 0.983 224 T CA 0.600 62.711 62.100 0.018 0.000 1.094 224 T CB -0.429 68.447 68.868 0.013 0.000 1.035 224 T HN 0.322 nan 8.240 nan 0.000 0.456 225 L N 2.428 123.670 121.223 0.031 0.000 2.044 225 L HA 0.004 4.344 4.340 -0.000 0.000 0.205 225 L C 3.163 180.074 176.870 0.069 0.000 1.075 225 L CA 1.659 56.525 54.840 0.043 0.000 0.747 225 L CB -0.729 41.349 42.059 0.031 0.000 0.903 225 L HN 0.457 nan 8.230 nan 0.000 0.435 226 S N -0.712 115.022 115.700 0.058 0.000 2.406 226 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 226 S C 1.952 176.617 174.600 0.108 0.000 1.020 226 S CA 0.878 59.129 58.200 0.084 0.000 0.965 226 S CB -0.369 62.855 63.200 0.039 0.000 0.798 226 S HN 0.231 nan 8.310 nan 0.000 0.488 227 M N 3.002 122.633 119.600 0.051 0.000 2.132 227 M HA 0.242 4.721 4.480 -0.000 0.000 0.263 227 M C 2.199 178.504 176.300 0.009 0.000 1.065 227 M CA 1.131 56.440 55.300 0.015 0.000 1.122 227 M CB -1.462 31.135 32.600 -0.006 0.000 1.365 227 M HN 0.392 nan 8.290 nan 0.000 0.411 228 A N -0.884 121.951 122.820 0.025 0.000 1.883 228 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 228 A C 2.196 179.782 177.584 0.003 0.000 1.186 228 A CA 2.038 54.081 52.037 0.009 0.000 0.624 228 A CB -1.489 17.531 19.000 0.032 0.000 0.822 228 A HN 0.673 nan 8.150 nan 0.000 0.444 229 Y N 0.613 120.896 120.300 -0.027 0.000 2.070 229 Y HA -0.177 4.373 4.550 -0.000 0.000 0.280 229 Y C 2.707 178.582 175.900 -0.041 0.000 1.148 229 Y CA 1.799 59.888 58.100 -0.019 0.000 1.125 229 Y CB -0.726 37.732 38.460 -0.003 0.000 0.975 229 Y HN 0.311 nan 8.280 nan 0.000 0.492 230 A N 0.197 122.967 122.820 -0.083 0.000 1.883 230 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 230 A C 2.496 179.976 177.584 -0.173 0.000 1.186 230 A CA 1.937 53.898 52.037 -0.127 0.000 0.624 230 A CB -1.790 17.200 19.000 -0.018 0.000 0.822 230 A HN 0.646 nan 8.150 nan 0.000 0.444 231 G N -0.574 108.141 108.800 -0.142 0.000 2.433 231 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.216 231 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.216 231 G C 1.778 176.542 174.900 -0.228 0.000 1.186 231 G CA 1.594 46.617 45.100 -0.128 0.000 0.779 231 G HN 0.861 nan 8.290 nan 0.000 0.543 232 A N 0.392 122.996 122.820 -0.360 0.000 1.972 232 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 232 A C 2.342 179.341 177.584 -0.974 0.000 1.169 232 A CA 1.820 53.426 52.037 -0.719 0.000 0.635 232 A CB -0.435 18.177 19.000 -0.646 0.000 0.810 232 A HN 0.322 nan 8.150 nan 0.000 0.446 233 R N -1.335 118.821 120.500 -0.573 0.000 2.070 233 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 233 R C 1.981 178.149 176.300 -0.220 0.000 1.138 233 R CA 2.010 57.905 56.100 -0.342 0.000 0.936 233 R CB -0.729 29.360 30.300 -0.352 0.000 0.839 233 R HN 0.480 nan 8.270 nan 0.000 0.429 234 F N 1.286 121.066 119.950 -0.283 0.000 2.120 234 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 234 F C 2.214 177.865 175.800 -0.248 0.000 1.095 234 F CA 1.519 59.380 58.000 -0.232 0.000 1.249 234 F CB -0.456 38.415 39.000 -0.216 0.000 0.995 234 F HN -0.174 nan 8.300 nan 0.000 0.480 235 V N -0.228 119.481 119.914 -0.342 0.000 2.343 235 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 235 V C 2.321 178.261 176.094 -0.256 0.000 1.051 235 V CA 1.852 63.943 62.300 -0.349 0.000 1.036 235 V CB -0.843 30.787 31.823 -0.323 0.000 0.654 235 V HN 0.241 nan 8.190 nan 0.000 0.451 236 F N 0.650 120.479 119.950 -0.203 0.000 2.146 236 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 236 F C 2.716 178.391 175.800 -0.208 0.000 1.096 236 F CA 1.240 59.138 58.000 -0.170 0.000 1.275 236 F CB -1.469 37.449 39.000 -0.137 0.000 1.008 236 F HN 0.055 nan 8.300 nan 0.000 0.480 237 S N 0.534 116.184 115.700 -0.084 0.000 2.359 237 S HA -0.224 4.246 4.470 -0.000 0.000 0.223 237 S C 2.110 176.536 174.600 -0.290 0.000 1.039 237 S CA 1.405 59.482 58.200 -0.205 0.000 1.042 237 S CB -0.813 62.203 63.200 -0.307 0.000 0.915 237 S HN 0.209 nan 8.310 nan 0.000 0.439 238 L N 1.371 122.307 121.223 -0.478 0.000 2.042 238 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 238 L C 2.282 179.026 176.870 -0.210 0.000 1.076 238 L CA 1.453 56.026 54.840 -0.445 0.000 0.749 238 L CB -0.716 40.980 42.059 -0.605 0.000 0.893 238 L HN 0.142 nan 8.230 nan 0.000 0.432 239 V N -0.661 119.174 119.914 -0.131 0.000 2.307 239 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 239 V C 2.250 178.315 176.094 -0.049 0.000 1.045 239 V CA 1.829 64.098 62.300 -0.052 0.000 1.024 239 V CB -0.594 31.237 31.823 0.014 0.000 0.651 239 V HN 0.428 nan 8.190 nan 0.000 0.449 240 D N 0.405 120.773 120.400 -0.055 0.000 2.092 240 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 240 D C 2.238 178.505 176.300 -0.055 0.000 0.994 240 D CA 1.838 55.806 54.000 -0.053 0.000 0.828 240 D CB -0.370 40.397 40.800 -0.055 0.000 0.963 240 D HN 0.414 nan 8.370 nan 0.000 0.450 241 A N 0.481 123.256 122.820 -0.076 0.000 1.908 241 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 241 A C 2.300 179.859 177.584 -0.042 0.000 1.181 241 A CA 1.531 53.532 52.037 -0.061 0.000 0.627 241 A CB -0.608 18.341 19.000 -0.084 0.000 0.818 241 A HN 0.202 nan 8.150 nan 0.000 0.445 242 M N -0.481 119.091 119.600 -0.046 0.000 2.213 242 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 242 M C 1.175 177.465 176.300 -0.016 0.000 1.062 242 M CA 1.154 56.441 55.300 -0.023 0.000 1.105 242 M CB -0.263 32.324 32.600 -0.021 0.000 1.385 242 M HN 0.353 nan 8.290 nan 0.000 0.417 243 N N -0.289 118.397 118.700 -0.022 0.000 2.515 243 N HA 0.031 4.771 4.740 -0.000 0.000 0.185 243 N C 1.063 176.563 175.510 -0.017 0.000 1.109 243 N CA 1.153 54.192 53.050 -0.018 0.000 0.903 243 N CB 0.373 38.846 38.487 -0.023 0.000 0.969 243 N HN 0.554 nan 8.380 nan 0.000 0.450 244 G N -0.479 108.310 108.800 -0.018 0.000 2.192 244 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.193 244 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.193 244 G C 0.065 174.955 174.900 -0.016 0.000 0.999 244 G CA -0.501 44.591 45.100 -0.014 0.000 0.659 244 G HN 0.156 nan 8.290 nan 0.000 0.503 245 K N 1.425 121.811 120.400 -0.023 0.000 2.416 245 K HA 0.232 4.552 4.320 -0.000 0.000 0.283 245 K C 0.262 176.850 176.600 -0.019 0.000 1.037 245 K CA -0.061 56.212 56.287 -0.023 0.000 0.995 245 K CB 0.500 32.982 32.500 -0.030 0.000 0.938 245 K HN 0.265 nan 8.250 nan 0.000 0.475 246 E N 0.343 120.534 120.200 -0.014 0.000 2.366 246 E HA 0.109 4.459 4.350 -0.000 0.000 0.266 246 E C 0.879 177.474 176.600 -0.008 0.000 1.051 246 E CA 0.197 56.592 56.400 -0.009 0.000 0.884 246 E CB 0.934 30.631 29.700 -0.005 0.000 1.006 246 E HN 0.833 nan 8.360 nan 0.000 0.417 247 G N 1.357 110.154 108.800 -0.004 0.000 2.153 247 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 247 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 247 G C 0.219 175.116 174.900 -0.005 0.000 0.994 247 G CA 0.277 45.377 45.100 -0.001 0.000 0.698 247 G HN 0.337 nan 8.290 nan 0.000 0.521 248 V N 1.190 121.095 119.914 -0.016 0.000 2.397 248 V HA 0.442 4.562 4.120 -0.000 0.000 0.262 248 V C 0.889 176.973 176.094 -0.017 0.000 1.047 248 V CA 0.296 62.579 62.300 -0.029 0.000 1.003 248 V CB 1.084 32.872 31.823 -0.059 0.000 1.037 248 V HN 1.067 nan 8.190 nan 0.000 0.480 249 V N 4.414 124.329 119.914 0.001 0.000 2.680 249 V HA 0.833 4.953 4.120 -0.000 0.000 0.309 249 V C -0.715 175.402 176.094 0.038 0.000 1.052 249 V CA -0.342 61.972 62.300 0.025 0.000 0.908 249 V CB 2.284 34.130 31.823 0.038 0.000 1.001 249 V HN 0.766 nan 8.190 nan 0.000 0.431 250 E N 3.549 123.795 120.200 0.077 0.000 2.308 250 E HA 0.412 4.762 4.350 -0.000 0.000 0.275 250 E C -1.298 175.404 176.600 0.170 0.000 0.890 250 E CA -0.317 56.166 56.400 0.138 0.000 0.754 250 E CB 1.869 31.699 29.700 0.216 0.000 1.207 250 E HN 0.987 nan 8.360 nan 0.000 0.426 251 C N 1.403 120.780 119.300 0.128 0.000 2.605 251 C HA 0.652 5.112 4.460 -0.000 0.000 0.404 251 C C 0.885 175.925 174.990 0.084 0.000 1.284 251 C CA -0.069 59.013 59.018 0.106 0.000 2.199 251 C CB 0.328 28.106 27.740 0.063 0.000 2.647 251 C HN 0.573 nan 8.230 nan 0.000 0.604 252 S N 0.690 116.450 115.700 0.101 0.000 2.537 252 S HA 0.513 4.983 4.470 -0.000 0.000 0.271 252 S C -1.254 173.441 174.600 0.159 0.000 1.148 252 S CA -0.500 57.735 58.200 0.060 0.000 0.868 252 S CB 0.698 63.983 63.200 0.143 0.000 1.115 252 S HN 0.544 nan 8.310 nan 0.000 0.461 253 F N 4.543 124.483 119.950 -0.017 0.000 2.444 253 F HA 0.699 5.226 4.527 -0.000 0.000 0.360 253 F C -0.196 175.655 175.800 0.086 0.000 1.106 253 F CA 0.244 58.257 58.000 0.022 0.000 1.170 253 F CB 0.550 39.535 39.000 -0.024 0.000 1.113 253 F HN 0.380 nan 8.300 nan 0.000 0.521 254 V N 6.075 125.830 119.914 -0.265 0.000 3.216 254 V HA 0.258 4.378 4.120 -0.000 0.000 0.302 254 V C -0.821 175.203 176.094 -0.117 0.000 1.286 254 V CA -1.356 60.877 62.300 -0.113 0.000 1.048 254 V CB 2.389 34.205 31.823 -0.011 0.000 1.081 254 V HN 0.635 nan 8.190 nan 0.000 0.442 255 K N 1.943 122.305 120.400 -0.064 0.000 2.447 255 K HA 0.372 4.692 4.320 -0.000 0.000 0.281 255 K C -0.454 176.015 176.600 -0.218 0.000 1.031 255 K CA 0.505 56.627 56.287 -0.275 0.000 1.019 255 K CB 0.612 33.008 32.500 -0.172 0.000 0.918 255 K HN 0.697 nan 8.250 nan 0.000 0.476 256 S N 1.834 117.374 115.700 -0.267 0.000 2.595 256 S HA 0.249 4.719 4.470 -0.000 0.000 0.281 256 S C -0.598 173.904 174.600 -0.163 0.000 1.117 256 S CA -0.654 57.455 58.200 -0.151 0.000 0.873 256 S CB 1.391 64.554 63.200 -0.061 0.000 1.108 256 S HN 0.726 nan 8.310 nan 0.000 0.477 257 Q N 1.393 121.118 119.800 -0.126 0.000 2.073 257 Q HA 0.306 4.646 4.340 -0.000 0.000 0.215 257 Q C 0.038 175.960 176.000 -0.129 0.000 0.776 257 Q CA -0.109 55.620 55.803 -0.122 0.000 1.008 257 Q CB -0.168 28.513 28.738 -0.096 0.000 1.196 257 Q HN 0.628 nan 8.270 nan 0.000 0.458 258 E N 1.439 121.545 120.200 -0.157 0.000 2.358 258 E HA 0.092 4.442 4.350 -0.000 0.000 0.195 258 E C 0.104 176.541 176.600 -0.272 0.000 1.010 258 E CA 1.025 57.315 56.400 -0.182 0.000 0.856 258 E CB 0.472 30.074 29.700 -0.163 0.000 0.795 258 E HN 0.478 nan 8.360 nan 0.000 0.504 259 T N 0.091 114.437 114.554 -0.346 0.000 2.618 259 T HA 0.124 4.474 4.350 -0.000 0.000 0.286 259 T C 0.097 174.670 174.700 -0.212 0.000 1.027 259 T CA -0.504 61.395 62.100 -0.335 0.000 1.063 259 T CB 0.864 69.379 68.868 -0.588 0.000 1.440 259 T HN -0.078 nan 8.240 nan 0.000 0.505 260 D N -0.772 119.539 120.400 -0.149 0.000 2.325 260 D HA 0.079 4.719 4.640 -0.000 0.000 0.225 260 D C 0.127 176.393 176.300 -0.057 0.000 1.096 260 D CA -0.288 53.660 54.000 -0.087 0.000 0.844 260 D CB -0.671 40.095 40.800 -0.057 0.000 0.925 260 D HN 0.344 nan 8.370 nan 0.000 0.513 261 C N 2.310 121.571 119.300 -0.065 0.000 2.273 261 C HA 0.383 4.842 4.460 -0.000 0.000 0.328 261 C C -1.106 173.877 174.990 -0.011 0.000 1.275 261 C CA -1.831 57.205 59.018 0.030 0.000 1.704 261 C CB 1.179 28.997 27.740 0.131 0.000 2.326 261 C HN 0.124 nan 8.230 nan 0.000 0.517 262 P HA -0.063 nan 4.420 nan 0.000 0.222 262 P C -0.636 176.337 177.300 -0.544 0.000 1.147 262 P CA 1.395 64.348 63.100 -0.245 0.000 0.790 262 P CB 0.094 31.669 31.700 -0.208 0.000 0.780 263 Y N -1.500 118.767 120.300 -0.055 0.000 2.457 263 Y HA 0.602 5.152 4.550 -0.000 0.000 0.343 263 Y C -0.359 175.441 175.900 -0.168 0.000 0.994 263 Y CA -0.974 56.942 58.100 -0.306 0.000 1.031 263 Y CB 1.805 39.973 38.460 -0.487 0.000 1.246 263 Y HN -0.260 nan 8.280 nan 0.000 0.449 264 F N 0.843 120.570 119.950 -0.371 0.000 2.703 264 F HA 0.487 5.014 4.527 -0.000 0.000 0.308 264 F C -1.002 174.776 175.800 -0.036 0.000 1.126 264 F CA -0.648 57.331 58.000 -0.035 0.000 0.959 264 F CB 1.714 40.717 39.000 0.005 0.000 1.297 264 F HN 0.328 nan 8.300 nan 0.000 0.441 265 S N 2.491 118.237 115.700 0.076 0.000 2.489 265 S HA 0.876 5.346 4.470 -0.000 0.000 0.291 265 S C -0.774 173.914 174.600 0.147 0.000 1.151 265 S CA 0.117 58.398 58.200 0.135 0.000 1.082 265 S CB 1.276 64.560 63.200 0.141 0.000 1.019 265 S HN 0.789 nan 8.310 nan 0.000 0.492 266 T N 4.083 118.739 114.554 0.169 0.000 2.792 266 T HA 0.527 4.877 4.350 -0.000 0.000 0.303 266 T C -3.024 171.754 174.700 0.129 0.000 1.310 266 T CA -0.968 61.235 62.100 0.171 0.000 1.007 266 T CB 1.684 70.689 68.868 0.230 0.000 1.335 266 T HN 0.348 nan 8.240 nan 0.000 0.504 267 P HA 0.373 nan 4.420 nan 0.000 0.267 267 P C -1.317 176.044 177.300 0.101 0.000 1.205 267 P CA -0.382 62.777 63.100 0.098 0.000 0.765 267 P CB 0.315 32.062 31.700 0.079 0.000 0.828 268 L N 3.898 125.189 121.223 0.114 0.000 2.386 268 L HA 0.411 4.751 4.340 -0.000 0.000 0.271 268 L C -0.425 176.500 176.870 0.091 0.000 0.993 268 L CA -0.871 54.039 54.840 0.117 0.000 0.819 268 L CB 1.328 43.495 42.059 0.180 0.000 1.294 268 L HN 0.251 nan 8.230 nan 0.000 0.414 269 L N 4.109 125.374 121.223 0.070 0.000 2.281 269 L HA 0.463 4.803 4.340 -0.000 0.000 0.285 269 L C -0.629 176.273 176.870 0.053 0.000 1.074 269 L CA 0.270 55.139 54.840 0.047 0.000 0.817 269 L CB 0.367 42.448 42.059 0.036 0.000 1.168 269 L HN 0.445 nan 8.230 nan 0.000 0.434 270 L N 5.267 126.507 121.223 0.027 0.000 2.343 270 L HA 0.827 5.167 4.340 -0.000 0.000 0.275 270 L C 0.696 177.569 176.870 0.004 0.000 1.056 270 L CA -0.297 54.553 54.840 0.017 0.000 0.804 270 L CB 1.395 43.414 42.059 -0.067 0.000 1.203 270 L HN 0.788 nan 8.230 nan 0.000 0.440 271 G N 0.566 109.377 108.800 0.018 0.000 3.135 271 G HA2 0.303 4.263 3.960 -0.000 0.000 0.278 271 G HA3 0.303 4.263 3.960 -0.000 0.000 0.278 271 G C -0.004 174.901 174.900 0.009 0.000 1.302 271 G CA -0.448 44.657 45.100 0.009 0.000 0.880 271 G HN 0.524 nan 8.290 nan 0.000 0.574 272 K N -0.493 119.912 120.400 0.008 0.000 2.288 272 K HA 0.025 4.344 4.320 -0.000 0.000 0.201 272 K C 1.563 178.175 176.600 0.020 0.000 1.048 272 K CA 0.769 57.060 56.287 0.008 0.000 0.956 272 K CB 0.125 32.628 32.500 0.005 0.000 0.746 272 K HN 0.315 nan 8.250 nan 0.000 0.461 273 K N 0.016 120.433 120.400 0.029 0.000 2.514 273 K HA 0.047 4.367 4.320 -0.000 0.000 0.207 273 K C 0.127 176.766 176.600 0.066 0.000 1.035 273 K CA 0.445 56.753 56.287 0.036 0.000 1.113 273 K CB 0.524 33.036 32.500 0.020 0.000 0.846 273 K HN 0.238 nan 8.250 nan 0.000 0.491 274 G N 1.572 110.435 108.800 0.105 0.000 2.475 274 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.223 274 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.223 274 G C -0.372 174.661 174.900 0.222 0.000 1.201 274 G CA -0.237 45.003 45.100 0.233 0.000 0.962 274 G HN 0.379 nan 8.290 nan 0.000 0.586 275 I N 0.756 121.473 120.570 0.246 0.000 2.533 275 I HA 0.574 4.744 4.170 -0.000 0.000 0.284 275 I C 0.934 177.095 176.117 0.073 0.000 1.109 275 I CA 0.182 61.583 61.300 0.169 0.000 1.412 275 I CB 1.277 39.369 38.000 0.153 0.000 1.396 275 I HN 0.617 nan 8.210 nan 0.000 0.543 276 E N 5.833 126.072 120.200 0.064 0.000 2.201 276 E HA 0.202 4.551 4.350 -0.000 0.000 0.193 276 E C -0.336 176.281 176.600 0.028 0.000 0.957 276 E CA 0.854 57.275 56.400 0.035 0.000 0.858 276 E CB 0.345 30.062 29.700 0.029 0.000 0.816 276 E HN 0.607 nan 8.360 nan 0.000 0.475 277 K N 0.603 121.026 120.400 0.038 0.000 2.581 277 K HA 0.220 4.540 4.320 -0.000 0.000 0.249 277 K C -1.489 175.137 176.600 0.043 0.000 0.966 277 K CA -0.612 55.693 56.287 0.030 0.000 0.811 277 K CB 1.023 33.538 32.500 0.025 0.000 1.223 277 K HN -0.090 nan 8.250 nan 0.000 0.438 278 N N 4.924 123.646 118.700 0.035 0.000 2.411 278 N HA 0.061 4.801 4.740 -0.000 0.000 0.259 278 N C 0.342 175.877 175.510 0.040 0.000 1.103 278 N CA -0.221 52.856 53.050 0.045 0.000 0.954 278 N CB 0.895 39.399 38.487 0.029 0.000 1.085 278 N HN 0.537 nan 8.380 nan 0.000 0.485 279 L N 3.186 124.440 121.223 0.053 0.000 2.610 279 L HA 0.243 4.583 4.340 -0.000 0.000 0.232 279 L C 1.445 178.342 176.870 0.045 0.000 1.149 279 L CA 0.686 55.553 54.840 0.046 0.000 0.872 279 L CB -1.537 40.552 42.059 0.051 0.000 0.992 279 L HN 0.880 nan 8.230 nan 0.000 0.447 280 G N -0.638 108.192 108.800 0.050 0.000 2.855 280 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.352 280 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.352 280 G C 0.951 175.892 174.900 0.069 0.000 1.415 280 G CA -0.090 45.037 45.100 0.045 0.000 0.871 280 G HN 0.104 nan 8.290 nan 0.000 0.543 281 I N 1.841 122.446 120.570 0.060 0.000 2.500 281 I HA 0.232 4.402 4.170 -0.000 0.000 0.252 281 I C 2.073 178.228 176.117 0.064 0.000 1.142 281 I CA 1.678 63.028 61.300 0.083 0.000 1.451 281 I CB -0.872 37.164 38.000 0.060 0.000 1.093 281 I HN 1.887 nan 8.210 nan 0.000 0.430 282 G N 1.505 110.331 108.800 0.043 0.000 2.741 282 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.222 282 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.222 282 G C -0.166 174.756 174.900 0.038 0.000 1.364 282 G CA -0.440 44.684 45.100 0.040 0.000 0.866 282 G HN 0.291 nan 8.290 nan 0.000 0.555 283 K N -0.265 120.158 120.400 0.038 0.000 2.276 283 K HA 0.556 4.876 4.320 -0.000 0.000 0.285 283 K C -0.583 176.046 176.600 0.048 0.000 1.062 283 K CA -0.668 55.642 56.287 0.038 0.000 0.918 283 K CB 0.542 33.063 32.500 0.034 0.000 1.055 283 K HN 0.397 nan 8.250 nan 0.000 0.477 284 I N 2.769 123.368 120.570 0.048 0.000 2.562 284 I HA 0.135 4.305 4.170 -0.000 0.000 0.301 284 I C 0.083 176.239 176.117 0.064 0.000 1.003 284 I CA -0.007 61.327 61.300 0.057 0.000 1.127 284 I CB 1.926 39.955 38.000 0.049 0.000 1.304 284 I HN 0.741 nan 8.210 nan 0.000 0.446 285 S N 5.480 121.231 115.700 0.086 0.000 2.645 285 S HA 0.429 4.899 4.470 -0.000 0.000 0.266 285 S C -2.061 172.604 174.600 0.108 0.000 1.258 285 S CA -0.809 57.455 58.200 0.107 0.000 0.990 285 S CB 0.852 64.145 63.200 0.155 0.000 0.967 285 S HN 0.455 nan 8.310 nan 0.000 0.556 286 P HA -0.032 nan 4.420 nan 0.000 0.218 286 P C 1.128 178.518 177.300 0.150 0.000 1.149 286 P CA 0.648 63.812 63.100 0.107 0.000 0.817 286 P CB -0.071 31.686 31.700 0.096 0.000 0.785 287 F N 1.397 121.366 119.950 0.032 0.000 2.075 287 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 287 F C 1.857 177.678 175.800 0.035 0.000 1.113 287 F CA 1.616 59.635 58.000 0.031 0.000 1.218 287 F CB -0.855 38.164 39.000 0.032 0.000 0.984 287 F HN -0.082 nan 8.300 nan 0.000 0.472 288 E N -0.202 119.959 120.200 -0.063 0.000 2.106 288 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 288 E C 2.182 178.736 176.600 -0.076 0.000 0.984 288 E CA 1.150 57.457 56.400 -0.155 0.000 0.806 288 E CB -0.397 29.289 29.700 -0.023 0.000 0.750 288 E HN 0.558 nan 8.360 nan 0.000 0.458 289 E N 0.960 121.156 120.200 -0.005 0.000 2.085 289 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 289 E C 1.672 178.270 176.600 -0.003 0.000 0.994 289 E CA 1.048 57.455 56.400 0.011 0.000 0.801 289 E CB 0.234 29.952 29.700 0.030 0.000 0.743 289 E HN -0.000 nan 8.360 nan 0.000 0.453 290 K N -0.015 120.378 120.400 -0.013 0.000 2.155 290 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 290 K C 2.102 178.672 176.600 -0.050 0.000 1.052 290 K CA 0.797 57.076 56.287 -0.013 0.000 0.948 290 K CB -0.325 32.185 32.500 0.016 0.000 0.728 290 K HN 0.292 nan 8.250 nan 0.000 0.448 291 M N 0.329 119.851 119.600 -0.130 0.000 2.108 291 M HA -0.141 4.339 4.480 -0.000 0.000 0.261 291 M C 2.200 178.475 176.300 -0.042 0.000 1.066 291 M CA 1.529 56.747 55.300 -0.137 0.000 1.107 291 M CB -0.469 31.974 32.600 -0.261 0.000 1.356 291 M HN 0.012 nan 8.290 nan 0.000 0.406 292 I N 0.125 120.699 120.570 0.006 0.000 2.208 292 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 292 I C 2.674 178.839 176.117 0.080 0.000 1.097 292 I CA 1.369 62.728 61.300 0.100 0.000 1.363 292 I CB -0.559 37.518 38.000 0.129 0.000 1.051 292 I HN 0.272 nan 8.210 nan 0.000 0.413 293 A N 1.288 124.129 122.820 0.035 0.000 1.902 293 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 293 A C 2.097 179.696 177.584 0.026 0.000 1.181 293 A CA 2.058 54.112 52.037 0.027 0.000 0.623 293 A CB -0.596 18.413 19.000 0.015 0.000 0.818 293 A HN 0.590 nan 8.150 nan 0.000 0.443 294 E N 0.232 120.439 120.200 0.012 0.000 2.274 294 E HA 0.179 4.529 4.350 -0.000 0.000 0.194 294 E C 1.563 178.171 176.600 0.014 0.000 0.996 294 E CA 1.199 57.604 56.400 0.008 0.000 0.840 294 E CB -0.605 29.091 29.700 -0.007 0.000 0.772 294 E HN 0.436 nan 8.360 nan 0.000 0.491 295 A N 0.802 123.639 122.820 0.028 0.000 2.021 295 A HA 0.156 4.476 4.320 -0.000 0.000 0.216 295 A C 2.166 179.796 177.584 0.078 0.000 1.163 295 A CA 0.563 52.623 52.037 0.038 0.000 0.676 295 A CB -0.480 18.541 19.000 0.035 0.000 0.818 295 A HN 0.249 nan 8.150 nan 0.000 0.453 296 I N 0.795 121.429 120.570 0.106 0.000 2.179 296 I HA -0.144 4.026 4.170 -0.000 0.000 0.242 296 I C -0.328 175.837 176.117 0.081 0.000 1.088 296 I CA 1.305 62.680 61.300 0.124 0.000 1.357 296 I CB -1.021 37.041 38.000 0.102 0.000 1.051 296 I HN 0.240 nan 8.210 nan 0.000 0.409 297 P HA -0.231 nan 4.420 nan 0.000 0.216 297 P C 1.426 178.742 177.300 0.027 0.000 1.150 297 P CA 1.681 64.801 63.100 0.033 0.000 0.843 297 P CB -0.076 31.636 31.700 0.019 0.000 0.787 298 E N -0.833 119.380 120.200 0.022 0.000 2.077 298 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 298 E C 2.041 178.646 176.600 0.010 0.000 0.989 298 E CA 0.636 57.037 56.400 0.002 0.000 0.800 298 E CB -0.329 29.365 29.700 -0.010 0.000 0.746 298 E HN 0.020 nan 8.360 nan 0.000 0.452 299 L N 1.377 122.629 121.223 0.048 0.000 2.072 299 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 299 L C 2.030 178.969 176.870 0.116 0.000 1.079 299 L CA 1.686 56.581 54.840 0.093 0.000 0.752 299 L CB -0.234 41.923 42.059 0.164 0.000 0.906 299 L HN -0.052 nan 8.230 nan 0.000 0.436 300 K N -0.770 119.693 120.400 0.105 0.000 2.097 300 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 300 K C 2.023 178.658 176.600 0.058 0.000 1.049 300 K CA 1.315 57.659 56.287 0.095 0.000 0.933 300 K CB -0.322 32.220 32.500 0.070 0.000 0.717 300 K HN 0.421 nan 8.250 nan 0.000 0.442 301 A N 1.212 124.047 122.820 0.023 0.000 1.902 301 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 301 A C 2.261 179.817 177.584 -0.048 0.000 1.181 301 A CA 1.891 53.919 52.037 -0.014 0.000 0.623 301 A CB -0.517 18.465 19.000 -0.030 0.000 0.818 301 A HN 0.185 nan 8.150 nan 0.000 0.443 302 S N -0.221 115.451 115.700 -0.047 0.000 2.382 302 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 302 S C 1.779 176.345 174.600 -0.057 0.000 1.027 302 S CA 1.381 59.525 58.200 -0.093 0.000 0.991 302 S CB -0.472 62.683 63.200 -0.075 0.000 0.823 302 S HN 0.541 nan 8.310 nan 0.000 0.469 303 I N 1.012 121.604 120.570 0.036 0.000 2.133 303 I HA -0.181 3.989 4.170 -0.000 0.000 0.238 303 I C 2.325 178.471 176.117 0.048 0.000 1.074 303 I CA 1.175 62.524 61.300 0.081 0.000 1.342 303 I CB -0.225 37.900 38.000 0.208 0.000 1.053 303 I HN 0.116 nan 8.210 nan 0.000 0.404 304 K N 0.956 121.381 120.400 0.041 0.000 2.103 304 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 304 K C 1.967 178.568 176.600 0.002 0.000 1.048 304 K CA 1.220 57.526 56.287 0.032 0.000 0.930 304 K CB -0.298 32.216 32.500 0.024 0.000 0.716 304 K HN 0.146 nan 8.250 nan 0.000 0.444 305 K N -0.288 120.066 120.400 -0.077 0.000 2.063 305 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 305 K C 2.034 178.587 176.600 -0.078 0.000 1.048 305 K CA 1.751 57.928 56.287 -0.184 0.000 0.928 305 K CB -0.365 31.879 32.500 -0.427 0.000 0.713 305 K HN 0.282 nan 8.250 nan 0.000 0.442 306 G N 0.371 109.162 108.800 -0.016 0.000 2.403 306 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 306 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 306 G C 1.058 176.077 174.900 0.198 0.000 1.154 306 G CA 0.530 45.738 45.100 0.180 0.000 0.784 306 G HN 0.390 nan 8.290 nan 0.000 0.538 307 E N 0.429 120.701 120.200 0.120 0.000 2.028 307 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 307 E C 2.465 179.150 176.600 0.141 0.000 0.988 307 E CA 0.991 57.461 56.400 0.118 0.000 0.799 307 E CB -0.064 29.692 29.700 0.094 0.000 0.755 307 E HN 0.147 nan 8.360 nan 0.000 0.447 308 E N 0.511 120.789 120.200 0.130 0.000 2.171 308 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 308 E C 1.703 178.405 176.600 0.169 0.000 0.997 308 E CA 0.767 57.238 56.400 0.119 0.000 0.810 308 E CB -0.410 29.346 29.700 0.093 0.000 0.738 308 E HN 0.266 nan 8.360 nan 0.000 0.467 309 F N 0.663 120.681 119.950 0.112 0.000 2.134 309 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 309 F C 2.055 177.899 175.800 0.073 0.000 1.097 309 F CA 1.086 59.164 58.000 0.129 0.000 1.264 309 F CB 0.006 39.151 39.000 0.241 0.000 1.001 309 F HN -0.145 nan 8.300 nan 0.000 0.479 310 V N 0.329 120.360 119.914 0.196 0.000 2.667 310 V HA -0.221 3.899 4.120 -0.000 0.000 0.252 310 V C 1.825 177.907 176.094 -0.020 0.000 1.065 310 V CA 1.579 63.913 62.300 0.056 0.000 1.083 310 V CB -0.721 31.179 31.823 0.128 0.000 0.692 310 V HN 0.222 nan 8.190 nan 0.000 0.468 311 K N 0.659 121.066 120.400 0.011 0.000 2.643 311 K HA -0.025 4.294 4.320 -0.000 0.000 0.193 311 K C 0.840 177.415 176.600 -0.041 0.000 1.027 311 K CA 0.787 57.070 56.287 -0.006 0.000 1.033 311 K CB -0.267 32.245 32.500 0.019 0.000 0.827 311 K HN 0.695 nan 8.250 nan 0.000 0.500 312 N N -0.682 117.959 118.700 -0.098 0.000 2.909 312 N HA 0.089 4.829 4.740 -0.000 0.000 0.243 312 N C -0.177 175.241 175.510 -0.154 0.000 1.018 312 N CA -0.043 52.935 53.050 -0.120 0.000 1.068 312 N CB 0.263 38.656 38.487 -0.156 0.000 1.651 312 N HN -0.069 nan 8.380 nan 0.000 0.509 313 M N 0.000 119.445 119.600 -0.258 0.000 2.572 313 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 313 M CA 0.000 55.164 55.300 -0.227 0.000 0.988 313 M CB 0.000 32.442 32.600 -0.264 0.000 1.302 313 M HN 0.000 nan 8.290 nan 0.000 0.411