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 2wsm_1_A DATA FIRST_RESID 11 DATA SEQUENCE LAENKRLAEK NREALRESGT VAVNIMGAIG SGKTLLIERT IERIGNEVKI DATA SEQUENCE GAMLGDVVSK ADYERVRRFG IKAEAISTGK EcHLDAHMIY HRLKKFSDCD DATA SEQUENCE LLLIENVGNL IcPVDFDLGE NYRVVMVSVT EGDDVVEKHP EIFRVADLIV DATA SEQUENCE INKVALAEAV GADVEKMKAD AKLINPRAKI IEMDLKTGKG FEEWIDFLRG DATA SEQUENCE ILN 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.868 176.870 -0.003 0.000 1.165 11 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 11 L CB 0.000 41.990 42.059 -0.114 0.000 0.961 12 A N 0.664 123.483 122.820 -0.001 0.000 1.877 12 A HA -0.215 4.106 4.320 0.002 0.000 0.216 12 A C 1.942 179.527 177.584 0.001 0.000 1.186 12 A CA 2.365 54.399 52.037 -0.006 0.000 0.620 12 A CB -0.252 18.744 19.000 -0.006 0.000 0.822 12 A HN 0.385 nan 8.150 nan 0.000 0.443 13 E N 0.317 120.526 120.200 0.015 0.000 2.106 13 E HA -0.173 4.178 4.350 0.002 0.000 0.192 13 E C 1.800 178.412 176.600 0.020 0.000 0.984 13 E CA 1.483 57.891 56.400 0.012 0.000 0.806 13 E CB -0.418 29.294 29.700 0.021 0.000 0.750 13 E HN 0.648 nan 8.360 nan 0.000 0.458 14 N N 0.148 118.884 118.700 0.059 0.000 2.084 14 N HA -0.155 4.586 4.740 0.002 0.000 0.190 14 N C 1.439 176.970 175.510 0.035 0.000 1.030 14 N CA 1.733 54.836 53.050 0.088 0.000 0.849 14 N CB 0.051 38.651 38.487 0.189 0.000 1.012 14 N HN 0.064 nan 8.380 nan 0.000 0.423 15 K N 0.073 120.479 120.400 0.010 0.000 2.063 15 K HA -0.183 4.138 4.320 0.002 0.000 0.208 15 K C 2.197 178.783 176.600 -0.025 0.000 1.048 15 K CA 1.038 57.318 56.287 -0.012 0.000 0.928 15 K CB -0.174 32.312 32.500 -0.023 0.000 0.713 15 K HN 0.218 nan 8.250 nan 0.000 0.442 16 R N 1.315 121.795 120.500 -0.033 0.000 2.070 16 R HA -0.100 4.241 4.340 0.002 0.000 0.233 16 R C 2.285 178.528 176.300 -0.095 0.000 1.137 16 R CA 1.306 57.373 56.100 -0.054 0.000 0.945 16 R CB -0.269 29.999 30.300 -0.054 0.000 0.845 16 R HN 0.129 nan 8.270 nan 0.000 0.430 17 L N 0.305 121.449 121.223 -0.132 0.000 2.131 17 L HA -0.099 4.242 4.340 0.002 0.000 0.210 17 L C 2.718 179.522 176.870 -0.112 0.000 1.092 17 L CA 1.075 55.773 54.840 -0.236 0.000 0.759 17 L CB -0.573 41.309 42.059 -0.294 0.000 0.903 17 L HN 0.344 nan 8.230 nan 0.000 0.435 18 A N 0.060 122.854 122.820 -0.043 0.000 1.940 18 A HA -0.268 4.053 4.320 0.002 0.000 0.219 18 A C 2.318 179.895 177.584 -0.012 0.000 1.176 18 A CA 1.951 53.984 52.037 -0.008 0.000 0.631 18 A CB -0.494 18.510 19.000 0.008 0.000 0.814 18 A HN 0.510 nan 8.150 nan 0.000 0.446 19 E N -0.000 120.185 120.200 -0.024 0.000 2.106 19 E HA -0.213 4.138 4.350 0.002 0.000 0.192 19 E C 1.880 178.475 176.600 -0.007 0.000 0.984 19 E CA 1.381 57.771 56.400 -0.018 0.000 0.806 19 E CB -0.107 29.580 29.700 -0.022 0.000 0.750 19 E HN 0.644 nan 8.360 nan 0.000 0.458 20 K N 0.283 120.673 120.400 -0.016 0.000 2.057 20 K HA -0.085 4.236 4.320 0.002 0.000 0.206 20 K C 2.010 178.649 176.600 0.066 0.000 1.050 20 K CA 1.340 57.641 56.287 0.024 0.000 0.935 20 K CB -0.056 32.449 32.500 0.009 0.000 0.715 20 K HN 0.079 nan 8.250 nan 0.000 0.439 21 N N 0.913 119.649 118.700 0.061 0.000 2.120 21 N HA -0.170 4.571 4.740 0.002 0.000 0.188 21 N C 1.699 177.233 175.510 0.041 0.000 1.024 21 N CA 1.109 54.203 53.050 0.073 0.000 0.852 21 N CB -0.171 38.354 38.487 0.064 0.000 1.003 21 N HN 0.176 nan 8.380 nan 0.000 0.424 22 R N 0.874 121.387 120.500 0.021 0.000 2.066 22 R HA -0.118 4.223 4.340 0.002 0.000 0.232 22 R C 1.911 178.217 176.300 0.009 0.000 1.131 22 R CA 1.312 57.416 56.100 0.006 0.000 0.955 22 R CB -0.074 30.221 30.300 -0.009 0.000 0.851 22 R HN 0.037 nan 8.270 nan 0.000 0.432 23 E N 0.566 120.774 120.200 0.014 0.000 2.077 23 E HA -0.126 4.225 4.350 0.002 0.000 0.193 23 E C 1.657 178.271 176.600 0.024 0.000 0.989 23 E CA 1.820 58.230 56.400 0.016 0.000 0.800 23 E CB -0.307 29.404 29.700 0.018 0.000 0.746 23 E HN 0.423 nan 8.360 nan 0.000 0.452 24 A N 0.530 123.372 122.820 0.036 0.000 1.902 24 A HA -0.131 4.190 4.320 0.002 0.000 0.217 24 A C 2.394 179.998 177.584 0.033 0.000 1.181 24 A CA 1.526 53.586 52.037 0.038 0.000 0.623 24 A CB -0.836 18.195 19.000 0.051 0.000 0.818 24 A HN 0.350 nan 8.150 nan 0.000 0.443 25 L N -1.143 120.099 121.223 0.031 0.000 2.131 25 L HA -0.177 4.164 4.340 0.002 0.000 0.210 25 L C 2.805 179.686 176.870 0.019 0.000 1.092 25 L CA 1.627 56.483 54.840 0.027 0.000 0.759 25 L CB -0.397 41.675 42.059 0.021 0.000 0.903 25 L HN 0.436 nan 8.230 nan 0.000 0.435 26 R N 0.326 120.834 120.500 0.013 0.000 2.073 26 R HA -0.144 4.197 4.340 0.002 0.000 0.229 26 R C 2.076 178.382 176.300 0.010 0.000 1.120 26 R CA 1.292 57.397 56.100 0.007 0.000 0.967 26 R CB -0.018 30.283 30.300 0.002 0.000 0.862 26 R HN 0.433 nan 8.270 nan 0.000 0.436 27 E N -0.040 120.169 120.200 0.014 0.000 2.153 27 E HA -0.152 4.199 4.350 0.002 0.000 0.194 27 E C 1.764 178.373 176.600 0.014 0.000 0.988 27 E CA 1.676 58.084 56.400 0.014 0.000 0.811 27 E CB 0.028 29.738 29.700 0.016 0.000 0.746 27 E HN 0.407 nan 8.360 nan 0.000 0.466 28 S N -0.981 114.730 115.700 0.019 0.000 2.503 28 S HA 0.187 4.658 4.470 0.002 0.000 0.217 28 S C 1.630 176.241 174.600 0.018 0.000 0.999 28 S CA 0.326 58.539 58.200 0.021 0.000 0.914 28 S CB 0.658 63.876 63.200 0.031 0.000 0.782 28 S HN 0.346 nan 8.310 nan 0.000 0.520 29 G N 0.981 109.790 108.800 0.015 0.000 2.143 29 G HA2 -0.225 3.736 3.960 0.002 0.000 0.248 29 G HA3 -0.225 3.736 3.960 0.002 0.000 0.248 29 G C 0.057 174.965 174.900 0.014 0.000 0.991 29 G CA 0.301 45.408 45.100 0.011 0.000 0.689 29 G HN 0.610 nan 8.290 nan 0.000 0.522 30 T N 0.600 115.168 114.554 0.023 0.000 2.794 30 T HA 0.476 4.827 4.350 0.002 0.000 0.296 30 T C 0.527 175.242 174.700 0.025 0.000 0.949 30 T CA -0.217 61.900 62.100 0.029 0.000 1.101 30 T CB 2.212 71.108 68.868 0.047 0.000 0.905 30 T HN 0.348 nan 8.240 nan 0.000 0.516 31 V N 3.238 123.165 119.914 0.021 0.000 2.383 31 V HA 0.627 4.748 4.120 0.002 0.000 0.275 31 V C 0.362 176.483 176.094 0.045 0.000 1.036 31 V CA -0.805 61.520 62.300 0.041 0.000 0.889 31 V CB 0.986 32.830 31.823 0.036 0.000 0.985 31 V HN 1.057 nan 8.190 nan 0.000 0.459 32 A N 5.235 128.092 122.820 0.062 0.000 2.318 32 A HA 0.834 5.154 4.320 0.002 0.000 0.324 32 A C -0.759 176.891 177.584 0.109 0.000 1.170 32 A CA -0.515 51.555 52.037 0.054 0.000 0.810 32 A CB 1.433 20.447 19.000 0.023 0.000 1.198 32 A HN 0.644 nan 8.150 nan 0.000 0.484 33 V N 3.154 123.135 119.914 0.111 0.000 2.409 33 V HA 0.263 4.384 4.120 0.002 0.000 0.291 33 V C -0.155 176.017 176.094 0.129 0.000 1.020 33 V CA -0.894 61.511 62.300 0.174 0.000 0.848 33 V CB 1.486 33.439 31.823 0.216 0.000 0.990 33 V HN 0.895 nan 8.190 nan 0.000 0.430 34 N N 5.331 124.105 118.700 0.125 0.000 2.415 34 N HA 0.327 5.068 4.740 0.002 0.000 0.246 34 N C -0.734 174.831 175.510 0.091 0.000 1.078 34 N CA -0.126 52.975 53.050 0.086 0.000 0.942 34 N CB 0.439 38.969 38.487 0.072 0.000 1.140 34 N HN 0.648 nan 8.380 nan 0.000 0.501 35 I N 4.279 124.892 120.570 0.072 0.000 2.306 35 I HA 0.241 4.412 4.170 0.002 0.000 0.288 35 I C 0.347 176.468 176.117 0.006 0.000 1.036 35 I CA -0.265 61.067 61.300 0.055 0.000 1.221 35 I CB 0.669 38.704 38.000 0.059 0.000 1.385 35 I HN 0.305 nan 8.210 nan 0.000 0.472 36 M N 4.316 123.904 119.600 -0.019 0.000 2.598 36 M HA 0.822 5.303 4.480 0.002 0.000 0.317 36 M C 0.211 176.457 176.300 -0.090 0.000 1.201 36 M CA -0.384 54.882 55.300 -0.056 0.000 0.971 36 M CB 2.252 34.806 32.600 -0.077 0.000 1.657 36 M HN 0.701 nan 8.290 nan 0.000 0.470 37 G N 0.335 109.073 108.800 -0.102 0.000 2.352 37 G HA2 0.441 4.402 3.960 0.002 0.000 0.305 37 G HA3 0.441 4.402 3.960 0.002 0.000 0.305 37 G C -1.707 173.142 174.900 -0.085 0.000 1.537 37 G CA -0.547 44.489 45.100 -0.107 0.000 0.959 37 G HN 0.943 nan 8.290 nan 0.000 0.668 38 A N 0.334 123.105 122.820 -0.082 0.000 2.386 38 A HA 0.624 4.945 4.320 0.002 0.000 0.246 38 A C 0.919 178.478 177.584 -0.042 0.000 1.089 38 A CA 0.046 52.045 52.037 -0.063 0.000 0.790 38 A CB 0.256 19.223 19.000 -0.056 0.000 1.042 38 A HN 1.670 nan 8.150 nan 0.000 0.497 39 I N 0.550 121.101 120.570 -0.032 0.000 2.710 39 I HA 0.320 4.491 4.170 0.002 0.000 0.286 39 I C 1.389 177.493 176.117 -0.022 0.000 1.181 39 I CA 1.808 63.094 61.300 -0.024 0.000 1.430 39 I CB 0.398 38.388 38.000 -0.016 0.000 1.367 39 I HN 1.210 nan 8.210 nan 0.000 0.577 40 G N 3.736 112.522 108.800 -0.024 0.000 2.176 40 G HA2 -0.334 3.627 3.960 0.002 0.000 0.253 40 G HA3 -0.334 3.627 3.960 0.002 0.000 0.253 40 G C 0.844 175.728 174.900 -0.025 0.000 0.979 40 G CA 0.605 45.692 45.100 -0.022 0.000 0.641 40 G HN 0.873 nan 8.290 nan 0.000 0.530 41 S N -0.299 115.382 115.700 -0.032 0.000 2.522 41 S HA 0.404 4.875 4.470 0.002 0.000 0.227 41 S C 2.054 176.623 174.600 -0.052 0.000 0.986 41 S CA 1.301 59.480 58.200 -0.034 0.000 0.929 41 S CB 0.186 63.365 63.200 -0.036 0.000 0.769 41 S HN 2.370 nan 8.310 nan 0.000 0.529 42 G N 1.442 110.209 108.800 -0.055 0.000 2.164 42 G HA2 -0.228 3.733 3.960 0.002 0.000 0.212 42 G HA3 -0.228 3.733 3.960 0.002 0.000 0.212 42 G C 0.535 175.382 174.900 -0.088 0.000 1.031 42 G CA 0.247 45.306 45.100 -0.068 0.000 0.730 42 G HN 0.510 nan 8.290 nan 0.000 0.501 43 K N -0.581 119.771 120.400 -0.080 0.000 2.057 43 K HA -0.036 4.285 4.320 0.002 0.000 0.206 43 K C 2.593 179.149 176.600 -0.073 0.000 1.050 43 K CA 1.769 58.005 56.287 -0.085 0.000 0.935 43 K CB -0.224 32.238 32.500 -0.063 0.000 0.715 43 K HN 0.339 nan 8.250 nan 0.000 0.439 44 T N 1.954 116.468 114.554 -0.066 0.000 2.737 44 T HA -0.116 4.234 4.350 0.002 0.000 0.265 44 T C 1.738 176.407 174.700 -0.052 0.000 1.038 44 T CA 0.988 63.049 62.100 -0.065 0.000 1.144 44 T CB -0.201 68.619 68.868 -0.080 0.000 0.866 44 T HN 0.066 nan 8.240 nan 0.000 0.434 45 L N 1.181 122.371 121.223 -0.055 0.000 2.046 45 L HA 0.073 4.414 4.340 0.002 0.000 0.208 45 L C 2.161 179.005 176.870 -0.044 0.000 1.077 45 L CA 1.411 56.222 54.840 -0.048 0.000 0.747 45 L CB -0.924 41.101 42.059 -0.057 0.000 0.896 45 L HN 0.169 nan 8.230 nan 0.000 0.432 46 L N -0.541 120.636 121.223 -0.076 0.000 2.079 46 L HA -0.205 4.136 4.340 0.002 0.000 0.210 46 L C 2.330 179.210 176.870 0.016 0.000 1.081 46 L CA 1.860 56.643 54.840 -0.096 0.000 0.752 46 L CB -0.498 41.385 42.059 -0.292 0.000 0.896 46 L HN 0.317 nan 8.230 nan 0.000 0.433 47 I N -0.761 119.818 120.570 0.015 0.000 2.252 47 I HA -0.268 3.903 4.170 0.002 0.000 0.245 47 I C 2.345 178.506 176.117 0.073 0.000 1.102 47 I CA 1.328 62.673 61.300 0.075 0.000 1.385 47 I CB -0.292 37.731 38.000 0.038 0.000 1.064 47 I HN 0.336 nan 8.210 nan 0.000 0.414 48 E N 0.532 120.753 120.200 0.036 0.000 2.017 48 E HA -0.207 4.144 4.350 0.002 0.000 0.193 48 E C 2.327 178.936 176.600 0.016 0.000 0.997 48 E CA 0.942 57.358 56.400 0.028 0.000 0.804 48 E CB -0.126 29.595 29.700 0.034 0.000 0.757 48 E HN 0.283 nan 8.360 nan 0.000 0.448 49 R N 0.430 120.954 120.500 0.040 0.000 2.117 49 R HA -0.120 4.221 4.340 0.002 0.000 0.243 49 R C 2.375 178.835 176.300 0.267 0.000 1.143 49 R CA 1.499 57.631 56.100 0.053 0.000 0.968 49 R CB -1.181 29.082 30.300 -0.062 0.000 0.863 49 R HN 0.267 nan 8.270 nan 0.000 0.444 50 T N 1.682 116.438 114.554 0.337 0.000 2.708 50 T HA -0.061 4.290 4.350 0.002 0.000 0.266 50 T C 2.074 176.845 174.700 0.117 0.000 1.037 50 T CA 1.225 63.529 62.100 0.340 0.000 1.146 50 T CB -0.194 68.902 68.868 0.380 0.000 0.865 50 T HN 0.161 nan 8.240 nan 0.000 0.435 51 I N 0.899 121.476 120.570 0.013 0.000 2.264 51 I HA -0.192 3.979 4.170 0.002 0.000 0.248 51 I C 2.580 178.491 176.117 -0.343 0.000 1.111 51 I CA 1.445 62.661 61.300 -0.140 0.000 1.382 51 I CB -0.360 37.549 38.000 -0.152 0.000 1.060 51 I HN 0.317 nan 8.210 nan 0.000 0.418 52 E N 0.123 120.098 120.200 -0.375 0.000 2.106 52 E HA -0.250 4.101 4.350 0.002 0.000 0.192 52 E C 2.180 178.693 176.600 -0.145 0.000 0.984 52 E CA 0.899 57.033 56.400 -0.444 0.000 0.806 52 E CB -0.004 29.549 29.700 -0.246 0.000 0.750 52 E HN 0.247 nan 8.360 nan 0.000 0.458 53 R N 1.217 121.728 120.500 0.018 0.000 2.080 53 R HA -0.001 4.340 4.340 0.002 0.000 0.222 53 R C 1.805 178.127 176.300 0.036 0.000 1.107 53 R CA 1.359 57.524 56.100 0.107 0.000 0.980 53 R CB -0.030 30.469 30.300 0.331 0.000 0.879 53 R HN 0.316 nan 8.270 nan 0.000 0.439 54 I N -3.534 117.036 120.570 0.000 0.000 4.147 54 I HA 0.533 4.704 4.170 0.002 0.000 0.329 54 I C 1.260 177.356 176.117 -0.035 0.000 1.424 54 I CA 0.048 61.333 61.300 -0.025 0.000 1.127 54 I CB 0.805 38.773 38.000 -0.053 0.000 1.128 54 I HN 0.094 nan 8.210 nan 0.000 0.417 55 G N 1.823 110.587 108.800 -0.059 0.000 2.448 55 G HA2 -0.201 3.760 3.960 0.002 0.000 0.219 55 G HA3 -0.201 3.760 3.960 0.002 0.000 0.219 55 G C 1.233 176.130 174.900 -0.004 0.000 1.127 55 G CA 0.732 45.803 45.100 -0.049 0.000 0.766 55 G HN 0.375 nan 8.290 nan 0.000 0.552 56 N N 0.760 119.462 118.700 0.002 0.000 2.354 56 N HA -0.011 4.729 4.740 0.002 0.000 0.179 56 N C 2.012 177.529 175.510 0.012 0.000 1.021 56 N CA 1.008 54.072 53.050 0.024 0.000 0.887 56 N CB -0.036 38.471 38.487 0.034 0.000 0.974 56 N HN 0.573 nan 8.380 nan 0.000 0.437 57 E N -0.252 119.946 120.200 -0.002 0.000 2.340 57 E HA 0.126 4.477 4.350 0.002 0.000 0.194 57 E C -0.126 176.464 176.600 -0.016 0.000 0.996 57 E CA 0.293 56.687 56.400 -0.010 0.000 0.869 57 E CB 0.775 30.463 29.700 -0.020 0.000 0.835 57 E HN -0.077 nan 8.360 nan 0.000 0.493 58 V N 1.561 121.465 119.914 -0.017 0.000 2.638 58 V HA 0.205 4.326 4.120 0.002 0.000 0.306 58 V C -0.689 175.405 176.094 -0.000 0.000 1.052 58 V CA -1.231 61.058 62.300 -0.019 0.000 0.885 58 V CB 1.948 33.744 31.823 -0.044 0.000 0.999 58 V HN -0.072 nan 8.190 nan 0.000 0.424 59 K N 4.790 125.197 120.400 0.011 0.000 2.310 59 K HA 0.520 4.841 4.320 0.002 0.000 0.290 59 K C -0.944 175.685 176.600 0.048 0.000 1.077 59 K CA 0.300 56.608 56.287 0.034 0.000 0.922 59 K CB 0.054 32.576 32.500 0.037 0.000 1.057 59 K HN 0.601 nan 8.250 nan 0.000 0.479 60 I N 3.398 124.006 120.570 0.064 0.000 2.404 60 I HA 0.432 4.603 4.170 0.002 0.000 0.293 60 I C 0.548 176.750 176.117 0.143 0.000 0.992 60 I CA -0.951 60.395 61.300 0.078 0.000 1.149 60 I CB 2.228 40.259 38.000 0.052 0.000 1.315 60 I HN 0.699 nan 8.210 nan 0.000 0.446 61 G N 3.819 112.721 108.800 0.170 0.000 2.417 61 G HA2 0.791 4.752 3.960 0.002 0.000 0.334 61 G HA3 0.791 4.752 3.960 0.002 0.000 0.334 61 G C -1.352 173.583 174.900 0.059 0.000 1.150 61 G CA -0.588 44.684 45.100 0.286 0.000 0.923 61 G HN 0.745 nan 8.290 nan 0.000 0.485 62 A N 1.578 124.445 122.820 0.078 0.000 2.359 62 A HA 0.728 5.049 4.320 0.002 0.000 0.303 62 A C -0.366 177.161 177.584 -0.094 0.000 1.066 62 A CA -0.585 51.439 52.037 -0.022 0.000 0.730 62 A CB 1.124 20.162 19.000 0.064 0.000 1.211 62 A HN 0.606 nan 8.150 nan 0.000 0.439 63 M N 3.721 123.215 119.600 -0.176 0.000 2.072 63 M HA 0.360 4.841 4.480 0.002 0.000 0.331 63 M C -1.198 175.089 176.300 -0.021 0.000 1.004 63 M CA -0.033 55.201 55.300 -0.111 0.000 0.952 63 M CB 1.159 33.632 32.600 -0.211 0.000 1.511 63 M HN 0.528 nan 8.290 nan 0.000 0.422 64 L N 2.828 124.079 121.223 0.046 0.000 2.264 64 L HA 0.419 4.760 4.340 0.002 0.000 0.287 64 L C 1.139 178.043 176.870 0.057 0.000 1.039 64 L CA -0.297 54.562 54.840 0.032 0.000 0.829 64 L CB 1.004 43.062 42.059 -0.003 0.000 1.211 64 L HN 0.952 nan 8.230 nan 0.000 0.427 65 G N 1.085 109.898 108.800 0.022 0.000 2.939 65 G HA2 -0.020 3.941 3.960 0.002 0.000 0.210 65 G HA3 -0.020 3.941 3.960 0.002 0.000 0.210 65 G C 0.259 175.167 174.900 0.013 0.000 1.160 65 G CA -0.113 44.998 45.100 0.019 0.000 0.770 65 G HN 0.436 nan 8.290 nan 0.000 0.543 66 D N 0.195 120.601 120.400 0.009 0.000 2.193 66 D HA 0.357 4.998 4.640 0.002 0.000 0.249 66 D C 0.197 176.519 176.300 0.036 0.000 1.034 66 D CA -0.390 53.615 54.000 0.008 0.000 0.902 66 D CB 2.295 43.089 40.800 -0.011 0.000 1.182 66 D HN -0.186 nan 8.370 nan 0.000 0.436 67 V N 2.305 122.246 119.914 0.043 0.000 2.540 67 V HA 0.055 4.176 4.120 0.002 0.000 0.297 67 V C 0.377 176.518 176.094 0.079 0.000 1.024 67 V CA 0.065 62.414 62.300 0.082 0.000 1.105 67 V CB 0.940 32.800 31.823 0.061 0.000 0.938 67 V HN 0.211 nan 8.190 nan 0.000 0.482 68 V N 5.275 125.285 119.914 0.160 0.000 2.555 68 V HA 0.421 4.542 4.120 0.002 0.000 0.302 68 V C 0.442 176.657 176.094 0.201 0.000 1.038 68 V CA -0.455 61.876 62.300 0.051 0.000 0.887 68 V CB 2.307 33.914 31.823 -0.359 0.000 0.991 68 V HN 1.052 nan 8.190 nan 0.000 0.434 69 S N 4.323 120.083 115.700 0.100 0.000 2.587 69 S HA 0.163 4.634 4.470 0.002 0.000 0.260 69 S C 0.954 175.678 174.600 0.207 0.000 1.353 69 S CA -0.120 58.153 58.200 0.123 0.000 0.995 69 S CB 0.475 63.710 63.200 0.059 0.000 0.912 69 S HN 0.690 nan 8.310 nan 0.000 0.568 70 K N 0.931 121.424 120.400 0.156 0.000 2.097 70 K HA -0.060 4.260 4.320 0.002 0.000 0.205 70 K C 2.490 179.174 176.600 0.140 0.000 1.050 70 K CA 1.250 57.631 56.287 0.157 0.000 0.938 70 K CB -0.704 31.843 32.500 0.079 0.000 0.718 70 K HN 0.728 nan 8.250 nan 0.000 0.442 71 A N 1.978 124.851 122.820 0.087 0.000 1.902 71 A HA -0.208 4.113 4.320 0.002 0.000 0.217 71 A C 1.674 179.293 177.584 0.058 0.000 1.181 71 A CA 1.841 53.914 52.037 0.060 0.000 0.623 71 A CB -0.353 18.669 19.000 0.037 0.000 0.818 71 A HN 0.174 nan 8.150 nan 0.000 0.443 72 D N -1.733 118.691 120.400 0.041 0.000 2.183 72 D HA -0.094 4.547 4.640 0.002 0.000 0.203 72 D C 1.599 177.874 176.300 -0.042 0.000 0.969 72 D CA 1.068 55.056 54.000 -0.021 0.000 0.842 72 D CB -0.261 40.486 40.800 -0.088 0.000 0.957 72 D HN 0.572 nan 8.370 nan 0.000 0.484 73 Y N 1.381 121.705 120.300 0.040 0.000 2.200 73 Y HA -0.118 4.433 4.550 0.001 0.000 0.290 73 Y C 2.475 178.403 175.900 0.047 0.000 1.137 73 Y CA 1.151 59.279 58.100 0.047 0.000 1.163 73 Y CB -0.153 38.330 38.460 0.038 0.000 0.988 73 Y HN -0.010 nan 8.280 nan 0.000 0.518 74 E N 0.207 120.517 120.200 0.183 0.000 2.077 74 E HA -0.270 4.080 4.350 0.002 0.000 0.193 74 E C 2.429 179.076 176.600 0.077 0.000 0.989 74 E CA 1.268 57.730 56.400 0.103 0.000 0.800 74 E CB -0.101 29.637 29.700 0.063 0.000 0.746 74 E HN 0.306 nan 8.360 nan 0.000 0.452 75 R N 0.162 120.708 120.500 0.077 0.000 2.081 75 R HA -0.146 4.195 4.340 0.002 0.000 0.235 75 R C 2.471 178.879 176.300 0.179 0.000 1.131 75 R CA 1.710 57.865 56.100 0.092 0.000 0.960 75 R CB -0.231 30.121 30.300 0.087 0.000 0.856 75 R HN 0.295 nan 8.270 nan 0.000 0.436 76 V N -1.781 118.225 119.914 0.153 0.000 2.379 76 V HA -0.062 4.059 4.120 0.002 0.000 0.245 76 V C 2.008 178.240 176.094 0.232 0.000 1.044 76 V CA 1.388 63.806 62.300 0.197 0.000 1.036 76 V CB -0.579 31.301 31.823 0.096 0.000 0.664 76 V HN 0.208 nan 8.190 nan 0.000 0.453 77 R N 0.127 120.734 120.500 0.178 0.000 2.189 77 R HA 0.064 4.404 4.340 0.002 0.000 0.218 77 R C 2.574 178.931 176.300 0.095 0.000 1.074 77 R CA 1.071 57.261 56.100 0.150 0.000 0.991 77 R CB -0.439 29.944 30.300 0.138 0.000 0.883 77 R HN 0.567 nan 8.270 nan 0.000 0.457 78 R N 0.277 120.799 120.500 0.036 0.000 2.159 78 R HA -0.125 4.215 4.340 0.002 0.000 0.237 78 R C 0.507 176.672 176.300 -0.225 0.000 1.131 78 R CA 1.293 57.310 56.100 -0.140 0.000 0.982 78 R CB -0.040 30.090 30.300 -0.283 0.000 0.868 78 R HN 0.145 nan 8.270 nan 0.000 0.453 79 F N 0.143 120.119 119.950 0.044 0.000 2.693 79 F HA 0.283 4.811 4.527 0.001 0.000 0.303 79 F C 1.585 177.410 175.800 0.042 0.000 1.143 79 F CA 0.614 58.640 58.000 0.042 0.000 1.389 79 F CB 0.585 39.614 39.000 0.048 0.000 1.060 79 F HN 0.276 nan 8.300 nan 0.000 0.535 80 G N 0.596 109.480 108.800 0.141 0.000 2.196 80 G HA2 -0.355 3.606 3.960 0.002 0.000 0.268 80 G HA3 -0.355 3.606 3.960 0.002 0.000 0.268 80 G C 0.366 175.337 174.900 0.118 0.000 0.975 80 G CA -0.070 45.091 45.100 0.101 0.000 0.648 80 G HN 0.213 nan 8.290 nan 0.000 0.538 81 I N 1.386 122.058 120.570 0.170 0.000 2.710 81 I HA 0.180 4.351 4.170 0.002 0.000 0.286 81 I C 1.140 177.347 176.117 0.149 0.000 1.181 81 I CA 0.234 61.632 61.300 0.162 0.000 1.430 81 I CB 0.619 38.731 38.000 0.187 0.000 1.367 81 I HN 0.119 nan 8.210 nan 0.000 0.577 82 K N 5.803 126.288 120.400 0.141 0.000 2.416 82 K HA 0.570 4.891 4.320 0.002 0.000 0.283 82 K C -0.379 176.412 176.600 0.319 0.000 1.037 82 K CA -0.171 56.189 56.287 0.120 0.000 0.995 82 K CB 0.491 32.951 32.500 -0.066 0.000 0.938 82 K HN 0.710 nan 8.250 nan 0.000 0.475 83 A N 3.215 126.206 122.820 0.286 0.000 2.587 83 A HA 0.574 4.895 4.320 0.002 0.000 0.293 83 A C -1.522 176.273 177.584 0.353 0.000 1.087 83 A CA -0.863 51.391 52.037 0.362 0.000 0.692 83 A CB 1.507 20.675 19.000 0.280 0.000 1.291 83 A HN 0.827 nan 8.150 nan 0.000 0.407 84 E N 0.268 120.698 120.200 0.382 0.000 2.388 84 E HA 0.597 4.948 4.350 0.002 0.000 0.282 84 E C -0.555 176.230 176.600 0.308 0.000 1.026 84 E CA -0.716 55.869 56.400 0.309 0.000 0.820 84 E CB 1.330 31.186 29.700 0.260 0.000 1.226 84 E HN 1.481 nan 8.360 nan 0.000 0.432 85 A N 3.152 126.125 122.820 0.255 0.000 2.477 85 A HA 0.435 4.756 4.320 0.002 0.000 0.246 85 A C -0.061 177.603 177.584 0.134 0.000 1.078 85 A CA -0.284 51.893 52.037 0.235 0.000 0.770 85 A CB -0.128 18.950 19.000 0.130 0.000 1.011 85 A HN 0.529 nan 8.150 nan 0.000 0.494 86 I N 2.031 122.667 120.570 0.111 0.000 2.342 86 I HA 0.140 4.311 4.170 0.002 0.000 0.291 86 I C 0.330 176.477 176.117 0.051 0.000 1.010 86 I CA 0.111 61.455 61.300 0.073 0.000 1.308 86 I CB 1.595 39.625 38.000 0.049 0.000 1.400 86 I HN 0.557 nan 8.210 nan 0.000 0.488 87 S N 3.522 119.248 115.700 0.043 0.000 2.448 87 S HA 0.129 4.600 4.470 0.002 0.000 0.279 87 S C 1.059 175.662 174.600 0.006 0.000 1.195 87 S CA -0.655 57.559 58.200 0.024 0.000 1.051 87 S CB 0.583 63.798 63.200 0.025 0.000 0.948 87 S HN 0.818 nan 8.310 nan 0.000 0.493 88 T N 0.009 114.553 114.554 -0.018 0.000 3.040 88 T HA 0.424 4.775 4.350 0.002 0.000 0.250 88 T C 1.457 176.111 174.700 -0.076 0.000 1.058 88 T CA 0.219 62.281 62.100 -0.062 0.000 0.988 88 T CB -0.290 68.528 68.868 -0.082 0.000 0.993 88 T HN 0.885 nan 8.240 nan 0.000 0.519 89 G N 3.132 111.905 108.800 -0.044 0.000 2.646 89 G HA2 -0.404 3.557 3.960 0.002 0.000 0.324 89 G HA3 -0.404 3.557 3.960 0.002 0.000 0.324 89 G C 0.662 175.531 174.900 -0.052 0.000 1.195 89 G CA 0.713 45.788 45.100 -0.041 0.000 0.976 89 G HN 0.562 nan 8.290 nan 0.000 0.546 90 K N 1.656 122.018 120.400 -0.064 0.000 2.358 90 K HA 0.253 4.574 4.320 0.002 0.000 0.197 90 K C 0.455 177.004 176.600 -0.085 0.000 1.025 90 K CA 0.107 56.360 56.287 -0.057 0.000 1.104 90 K CB 0.632 33.108 32.500 -0.040 0.000 0.855 90 K HN 0.596 nan 8.250 nan 0.000 0.531 91 E N 0.745 120.853 120.200 -0.153 0.000 2.301 91 E HA 0.046 4.396 4.350 0.002 0.000 0.275 91 E C 0.326 176.793 176.600 -0.221 0.000 1.030 91 E CA -0.488 55.753 56.400 -0.264 0.000 0.852 91 E CB 1.001 30.378 29.700 -0.539 0.000 1.060 91 E HN 0.284 nan 8.360 nan 0.000 0.401 92 c N 1.768 120.290 118.600 -0.130 0.000 2.396 92 c HA 0.339 4.910 4.570 0.002 0.000 0.334 92 c C -0.057 174.053 174.090 0.034 0.000 1.313 92 c CA -0.629 55.690 56.329 -0.017 0.000 1.719 92 c CB -2.011 40.539 42.510 0.066 0.000 1.893 92 c HN 0.795 nan 8.230 nan 0.000 0.589 93 H N -3.133 115.861 119.070 -0.126 0.000 3.005 93 H HA 0.569 5.126 4.556 0.001 0.000 0.311 93 H C -1.332 173.878 175.328 -0.196 0.000 1.366 93 H CA -1.125 54.833 56.048 -0.150 0.000 1.210 93 H CB -0.306 29.334 29.762 -0.203 0.000 1.894 93 H HN 0.076 nan 8.280 nan 0.000 0.520 94 L N 1.400 122.598 121.223 -0.042 0.000 2.466 94 L HA 0.435 4.776 4.340 0.002 0.000 0.257 94 L C -0.216 176.684 176.870 0.050 0.000 1.189 94 L CA -0.175 54.634 54.840 -0.052 0.000 0.813 94 L CB 0.458 42.524 42.059 0.013 0.000 1.118 94 L HN 0.883 nan 8.230 nan 0.000 0.471 95 D N -0.274 120.133 120.400 0.012 0.000 2.579 95 D HA 0.421 5.062 4.640 0.002 0.000 0.257 95 D C 0.265 176.636 176.300 0.119 0.000 1.176 95 D CA -0.385 53.676 54.000 0.103 0.000 0.914 95 D CB 1.413 42.255 40.800 0.070 0.000 1.431 95 D HN 0.420 nan 8.370 nan 0.000 0.454 96 A N -0.340 122.566 122.820 0.143 0.000 1.978 96 A HA -0.283 4.038 4.320 0.002 0.000 0.220 96 A C 1.896 179.536 177.584 0.095 0.000 1.170 96 A CA 1.768 53.863 52.037 0.096 0.000 0.636 96 A CB -1.235 17.802 19.000 0.061 0.000 0.810 96 A HN 0.776 nan 8.150 nan 0.000 0.448 97 H N -0.529 118.561 119.070 0.034 0.000 2.387 97 H HA -0.022 4.535 4.556 0.002 0.000 0.299 97 H C 1.905 177.290 175.328 0.095 0.000 1.090 97 H CA 1.919 57.998 56.048 0.051 0.000 1.332 97 H CB -0.158 29.631 29.762 0.044 0.000 1.386 97 H HN 0.505 nan 8.280 nan 0.000 0.516 98 M N 0.438 120.150 119.600 0.186 0.000 2.358 98 M HA -0.113 4.368 4.480 0.002 0.000 0.264 98 M C 2.221 178.572 176.300 0.085 0.000 1.064 98 M CA 1.361 56.742 55.300 0.135 0.000 1.093 98 M CB 0.066 32.707 32.600 0.069 0.000 1.401 98 M HN 0.366 nan 8.290 nan 0.000 0.440 99 I N -4.338 116.270 120.570 0.063 0.000 4.139 99 I HA 0.015 4.186 4.170 0.002 0.000 0.335 99 I C 2.026 178.162 176.117 0.031 0.000 1.327 99 I CA -0.146 61.184 61.300 0.050 0.000 1.112 99 I CB -0.426 37.594 38.000 0.034 0.000 1.058 99 I HN 0.037 nan 8.210 nan 0.000 0.396 100 Y N 3.205 123.392 120.300 -0.188 0.000 2.151 100 Y HA -0.263 4.288 4.550 0.002 0.000 0.284 100 Y C 2.304 178.008 175.900 -0.327 0.000 1.166 100 Y CA 1.973 59.883 58.100 -0.317 0.000 1.163 100 Y CB -0.565 37.573 38.460 -0.536 0.000 0.974 100 Y HN 0.323 nan 8.280 nan 0.000 0.511 101 H N -0.535 118.363 119.070 -0.287 0.000 2.539 101 H HA 0.212 4.769 4.556 0.001 0.000 0.269 101 H C 1.654 176.911 175.328 -0.119 0.000 0.980 101 H CA 0.474 56.333 56.048 -0.315 0.000 1.152 101 H CB 0.367 29.991 29.762 -0.230 0.000 1.407 101 H HN 0.332 nan 8.280 nan 0.000 0.564 102 R N 0.322 120.856 120.500 0.057 0.000 2.206 102 R HA 0.131 4.472 4.340 0.002 0.000 0.198 102 R C 2.281 178.721 176.300 0.233 0.000 0.986 102 R CA -0.074 56.119 56.100 0.155 0.000 1.029 102 R CB -0.119 30.295 30.300 0.190 0.000 0.966 102 R HN 0.273 nan 8.270 nan 0.000 0.487 103 L N 1.202 122.508 121.223 0.139 0.000 2.127 103 L HA -0.200 4.141 4.340 0.002 0.000 0.211 103 L C 2.215 179.184 176.870 0.166 0.000 1.089 103 L CA 1.550 56.491 54.840 0.168 0.000 0.757 103 L CB -0.385 41.719 42.059 0.075 0.000 0.899 103 L HN 0.149 nan 8.230 nan 0.000 0.434 104 K N 0.411 120.853 120.400 0.070 0.000 2.063 104 K HA -0.252 4.069 4.320 0.002 0.000 0.208 104 K C 2.066 178.670 176.600 0.006 0.000 1.048 104 K CA 1.483 57.786 56.287 0.027 0.000 0.928 104 K CB -0.275 32.216 32.500 -0.015 0.000 0.713 104 K HN 0.249 nan 8.250 nan 0.000 0.442 105 K N 0.734 121.115 120.400 -0.033 0.000 2.281 105 K HA -0.127 4.194 4.320 0.002 0.000 0.203 105 K C 0.902 177.288 176.600 -0.358 0.000 1.046 105 K CA 1.226 57.379 56.287 -0.223 0.000 0.938 105 K CB 0.013 32.309 32.500 -0.340 0.000 0.737 105 K HN 0.064 nan 8.250 nan 0.000 0.458 106 F N 0.509 120.465 119.950 0.010 0.000 2.639 106 F HA 0.120 4.648 4.527 0.002 0.000 0.302 106 F C 1.910 177.717 175.800 0.012 0.000 1.097 106 F CA -0.036 57.974 58.000 0.016 0.000 1.294 106 F CB 0.583 39.597 39.000 0.023 0.000 1.027 106 F HN 0.064 nan 8.300 nan 0.000 0.550 107 S N -0.214 115.557 115.700 0.119 0.000 2.440 107 S HA -0.249 4.222 4.470 0.002 0.000 0.238 107 S C 1.331 175.967 174.600 0.059 0.000 1.010 107 S CA 1.672 59.918 58.200 0.078 0.000 0.972 107 S CB -0.736 62.488 63.200 0.040 0.000 0.774 107 S HN 0.586 nan 8.310 nan 0.000 0.501 108 D N -0.223 120.207 120.400 0.050 0.000 2.339 108 D HA 0.150 4.791 4.640 0.002 0.000 0.217 108 D C 0.034 176.367 176.300 0.056 0.000 1.050 108 D CA -0.336 53.686 54.000 0.037 0.000 0.856 108 D CB -0.449 40.358 40.800 0.013 0.000 0.922 108 D HN 0.344 nan 8.370 nan 0.000 0.518 109 C N 1.215 120.572 119.300 0.095 0.000 2.401 109 C HA 0.228 4.689 4.460 0.002 0.000 0.365 109 C C 1.360 176.386 174.990 0.061 0.000 1.250 109 C CA -0.795 58.281 59.018 0.097 0.000 2.131 109 C CB 1.316 29.156 27.740 0.167 0.000 2.445 109 C HN 0.297 nan 8.230 nan 0.000 0.550 110 D N 0.509 120.930 120.400 0.036 0.000 2.149 110 D HA 0.010 4.651 4.640 0.002 0.000 0.201 110 D C 0.139 176.442 176.300 0.004 0.000 0.972 110 D CA 1.175 55.182 54.000 0.011 0.000 0.835 110 D CB 0.096 40.890 40.800 -0.010 0.000 0.966 110 D HN 0.389 nan 8.370 nan 0.000 0.476 111 L N 0.702 121.932 121.223 0.011 0.000 2.406 111 L HA 0.394 4.735 4.340 0.002 0.000 0.272 111 L C -1.726 175.155 176.870 0.018 0.000 0.980 111 L CA -0.922 53.916 54.840 -0.003 0.000 0.831 111 L CB 2.011 44.048 42.059 -0.037 0.000 1.253 111 L HN -0.226 nan 8.230 nan 0.000 0.406 112 L N 6.134 127.360 121.223 0.005 0.000 2.295 112 L HA 0.550 4.891 4.340 0.002 0.000 0.281 112 L C -1.319 175.531 176.870 -0.034 0.000 1.018 112 L CA -0.136 54.679 54.840 -0.041 0.000 0.841 112 L CB 1.040 43.049 42.059 -0.083 0.000 1.218 112 L HN 0.578 nan 8.230 nan 0.000 0.424 113 L N 6.702 127.910 121.223 -0.025 0.000 2.283 113 L HA 0.413 4.754 4.340 0.002 0.000 0.287 113 L C -0.346 176.510 176.870 -0.024 0.000 1.073 113 L CA -0.088 54.766 54.840 0.023 0.000 0.822 113 L CB 0.603 42.706 42.059 0.074 0.000 1.186 113 L HN 0.532 nan 8.230 nan 0.000 0.436 114 I N 3.631 124.199 120.570 -0.003 0.000 2.330 114 I HA 0.190 4.361 4.170 0.002 0.000 0.286 114 I C 0.318 176.438 176.117 0.006 0.000 1.025 114 I CA -0.320 60.966 61.300 -0.023 0.000 1.197 114 I CB 1.430 39.416 38.000 -0.022 0.000 1.358 114 I HN 0.639 nan 8.210 nan 0.000 0.467 115 E N 6.922 127.118 120.200 -0.006 0.000 2.105 115 E HA 0.106 4.457 4.350 0.002 0.000 0.285 115 E C -0.336 176.261 176.600 -0.004 0.000 1.055 115 E CA -0.430 55.967 56.400 -0.005 0.000 0.843 115 E CB 0.698 30.387 29.700 -0.018 0.000 1.067 115 E HN 0.505 nan 8.360 nan 0.000 0.398 116 N N 2.577 121.277 118.700 -0.000 0.000 2.354 116 N HA 0.045 4.786 4.740 0.002 0.000 0.246 116 N C -0.314 175.191 175.510 -0.008 0.000 1.285 116 N CA -0.252 52.800 53.050 0.003 0.000 0.925 116 N CB 0.965 39.459 38.487 0.012 0.000 1.174 116 N HN 0.213 nan 8.380 nan 0.000 0.478 117 V N 0.190 120.100 119.914 -0.007 0.000 3.032 117 V HA 0.052 4.173 4.120 0.002 0.000 0.307 117 V C 1.390 177.474 176.094 -0.018 0.000 1.097 117 V CA -0.075 62.217 62.300 -0.013 0.000 1.191 117 V CB 0.312 32.124 31.823 -0.018 0.000 0.964 117 V HN 0.750 nan 8.190 nan 0.000 0.494 118 G N 3.996 112.784 108.800 -0.020 0.000 2.778 118 G HA2 0.274 4.235 3.960 0.002 0.000 0.287 118 G HA3 0.274 4.235 3.960 0.002 0.000 0.287 118 G C 0.041 174.922 174.900 -0.031 0.000 0.747 118 G CA -0.014 45.069 45.100 -0.028 0.000 1.961 118 G HN 0.772 nan 8.290 nan 0.000 0.539 119 N N 2.086 120.759 118.700 -0.045 0.000 2.647 119 N HA 0.071 4.812 4.740 0.002 0.000 0.259 119 N C -0.170 175.285 175.510 -0.092 0.000 1.098 119 N CA -0.631 52.391 53.050 -0.048 0.000 0.984 119 N CB 1.347 39.831 38.487 -0.005 0.000 1.683 119 N HN 0.102 nan 8.380 nan 0.000 0.501 120 L N 3.004 124.136 121.223 -0.151 0.000 2.700 120 L HA 0.309 4.650 4.340 0.002 0.000 0.234 120 L C 0.778 177.570 176.870 -0.130 0.000 1.156 120 L CA 0.245 54.931 54.840 -0.256 0.000 0.946 120 L CB 0.119 41.823 42.059 -0.591 0.000 1.216 120 L HN 0.553 nan 8.230 nan 0.000 0.493 121 I N -2.191 118.364 120.570 -0.025 0.000 3.674 121 I HA -0.046 4.125 4.170 0.002 0.000 0.248 121 I C 2.141 178.291 176.117 0.054 0.000 1.134 121 I CA 0.522 61.850 61.300 0.047 0.000 1.519 121 I CB -0.067 37.983 38.000 0.085 0.000 1.598 121 I HN 0.044 nan 8.210 nan 0.000 0.442 122 c N 1.764 120.414 118.600 0.082 0.000 2.403 122 c HA -0.096 4.475 4.570 0.002 0.000 0.277 122 c C -0.236 173.949 174.090 0.159 0.000 1.248 122 c CA 1.128 57.538 56.329 0.136 0.000 1.762 122 c CB -1.984 40.646 42.510 0.199 0.000 2.014 122 c HN 0.364 nan 8.230 nan 0.000 0.486 123 P HA -0.019 nan 4.420 nan 0.000 0.228 123 P C 1.602 178.972 177.300 0.116 0.000 1.151 123 P CA 0.902 64.102 63.100 0.167 0.000 0.770 123 P CB -0.214 31.537 31.700 0.085 0.000 0.786 124 V N 0.723 120.659 119.914 0.036 0.000 2.250 124 V HA -0.259 3.862 4.120 0.002 0.000 0.250 124 V C 1.638 177.679 176.094 -0.090 0.000 1.060 124 V CA 2.233 64.517 62.300 -0.027 0.000 1.030 124 V CB -0.975 30.826 31.823 -0.035 0.000 0.643 124 V HN 0.169 nan 8.190 nan 0.000 0.445 125 D N -1.404 118.858 120.400 -0.230 0.000 2.340 125 D HA 0.101 4.742 4.640 0.002 0.000 0.220 125 D C -0.083 175.813 176.300 -0.673 0.000 1.039 125 D CA 0.267 53.981 54.000 -0.476 0.000 0.866 125 D CB 0.015 40.421 40.800 -0.656 0.000 0.913 125 D HN 0.418 nan 8.370 nan 0.000 0.523 126 F N 1.249 121.130 119.950 -0.115 0.000 2.308 126 F HA 0.170 4.698 4.527 0.001 0.000 0.370 126 F C 0.645 176.431 175.800 -0.024 0.000 1.100 126 F CA -1.342 56.614 58.000 -0.074 0.000 1.108 126 F CB 0.856 39.803 39.000 -0.087 0.000 1.293 126 F HN -0.347 nan 8.300 nan 0.000 0.478 127 D N 3.594 124.044 120.400 0.084 0.000 2.371 127 D HA 0.105 4.746 4.640 0.002 0.000 0.256 127 D C 0.811 177.167 176.300 0.093 0.000 1.193 127 D CA 0.345 54.380 54.000 0.059 0.000 0.881 127 D CB 0.986 41.793 40.800 0.012 0.000 1.143 127 D HN 0.529 nan 8.370 nan 0.000 0.473 128 L N 2.865 124.136 121.223 0.079 0.000 2.477 128 L HA 0.227 4.568 4.340 0.002 0.000 0.220 128 L C 1.682 178.579 176.870 0.044 0.000 1.106 128 L CA 0.413 55.297 54.840 0.073 0.000 0.851 128 L CB -0.083 42.016 42.059 0.066 0.000 0.994 128 L HN 0.742 nan 8.230 nan 0.000 0.462 129 G N 0.598 109.414 108.800 0.026 0.000 2.148 129 G HA2 -0.186 3.775 3.960 0.002 0.000 0.203 129 G HA3 -0.186 3.775 3.960 0.002 0.000 0.203 129 G C 0.173 175.073 174.900 -0.001 0.000 0.993 129 G CA 0.052 45.158 45.100 0.010 0.000 0.661 129 G HN 0.412 nan 8.290 nan 0.000 0.518 130 E N 0.641 120.842 120.200 0.002 0.000 2.392 130 E HA 0.285 4.636 4.350 0.002 0.000 0.259 130 E C 0.900 177.466 176.600 -0.058 0.000 1.108 130 E CA 0.135 56.534 56.400 -0.001 0.000 0.916 130 E CB 0.431 30.149 29.700 0.031 0.000 0.989 130 E HN 0.160 nan 8.360 nan 0.000 0.432 131 N N 0.147 118.804 118.700 -0.073 0.000 2.207 131 N HA 0.010 4.751 4.740 0.002 0.000 0.182 131 N C -0.518 174.624 175.510 -0.613 0.000 1.020 131 N CA 1.143 54.016 53.050 -0.294 0.000 0.858 131 N CB -0.121 38.278 38.487 -0.148 0.000 0.991 131 N HN 0.446 nan 8.380 nan 0.000 0.427 132 Y N -0.935 119.401 120.300 0.060 0.000 2.562 132 Y HA 0.540 5.091 4.550 0.001 0.000 0.345 132 Y C -0.513 175.453 175.900 0.110 0.000 1.045 132 Y CA -1.096 57.069 58.100 0.108 0.000 1.028 132 Y CB 1.664 40.239 38.460 0.191 0.000 1.297 132 Y HN -0.389 nan 8.280 nan 0.000 0.463 133 R N 1.187 121.842 120.500 0.257 0.000 2.387 133 R HA 0.758 5.098 4.340 0.002 0.000 0.314 133 R C -1.577 174.820 176.300 0.162 0.000 0.958 133 R CA -0.695 55.502 56.100 0.162 0.000 0.846 133 R CB 1.778 32.130 30.300 0.088 0.000 1.147 133 R HN 0.413 nan 8.270 nan 0.000 0.447 134 V N 3.817 123.815 119.914 0.140 0.000 2.555 134 V HA 0.477 4.598 4.120 0.002 0.000 0.302 134 V C -0.571 175.536 176.094 0.022 0.000 1.038 134 V CA -0.822 61.539 62.300 0.101 0.000 0.887 134 V CB 2.131 34.064 31.823 0.184 0.000 0.991 134 V HN 0.428 nan 8.190 nan 0.000 0.434 135 V N 5.638 125.546 119.914 -0.010 0.000 2.407 135 V HA 0.500 4.621 4.120 0.002 0.000 0.291 135 V C -0.161 175.923 176.094 -0.018 0.000 1.018 135 V CA -0.399 61.848 62.300 -0.088 0.000 0.842 135 V CB 1.575 33.244 31.823 -0.256 0.000 0.996 135 V HN 0.821 nan 8.190 nan 0.000 0.426 136 M N 4.936 124.509 119.600 -0.045 0.000 2.336 136 M HA 0.679 5.160 4.480 0.002 0.000 0.342 136 M C -0.913 175.407 176.300 0.033 0.000 1.128 136 M CA -0.686 54.604 55.300 -0.017 0.000 1.016 136 M CB 2.145 34.699 32.600 -0.077 0.000 1.665 136 M HN 0.461 nan 8.290 nan 0.000 0.445 137 V N 2.190 122.156 119.914 0.087 0.000 2.760 137 V HA 0.582 4.703 4.120 0.002 0.000 0.309 137 V C -0.810 175.310 176.094 0.043 0.000 1.077 137 V CA -0.361 62.001 62.300 0.103 0.000 0.910 137 V CB 2.496 34.462 31.823 0.239 0.000 1.008 137 V HN 0.925 nan 8.190 nan 0.000 0.424 138 S N 3.731 119.445 115.700 0.024 0.000 2.578 138 S HA 0.361 4.832 4.470 0.002 0.000 0.283 138 S C 1.128 175.735 174.600 0.011 0.000 1.195 138 S CA -0.018 58.185 58.200 0.006 0.000 1.050 138 S CB 1.671 64.868 63.200 -0.005 0.000 1.012 138 S HN 1.625 nan 8.310 nan 0.000 0.511 139 V N 2.065 121.980 119.914 0.002 0.000 2.759 139 V HA -0.025 4.096 4.120 0.002 0.000 0.256 139 V C 2.149 178.245 176.094 0.004 0.000 1.080 139 V CA 2.012 64.312 62.300 0.001 0.000 1.101 139 V CB -2.152 29.668 31.823 -0.005 0.000 0.698 139 V HN 1.020 nan 8.190 nan 0.000 0.477 140 T N -2.079 112.477 114.554 0.004 0.000 3.113 140 T HA -0.012 4.339 4.350 0.002 0.000 0.263 140 T C 1.412 176.120 174.700 0.012 0.000 1.143 140 T CA 1.301 63.404 62.100 0.005 0.000 1.090 140 T CB -0.498 68.371 68.868 0.001 0.000 0.922 140 T HN 0.676 nan 8.240 nan 0.000 0.521 141 E N 0.924 121.136 120.200 0.020 0.000 2.478 141 E HA 0.388 4.739 4.350 0.002 0.000 0.194 141 E C 0.877 177.501 176.600 0.040 0.000 1.045 141 E CA 0.018 56.438 56.400 0.033 0.000 0.868 141 E CB 0.047 29.775 29.700 0.046 0.000 0.885 141 E HN 0.721 nan 8.360 nan 0.000 0.505 142 G N 2.550 111.366 108.800 0.026 0.000 2.911 142 G HA2 -0.164 3.797 3.960 0.002 0.000 0.686 142 G HA3 -0.164 3.797 3.960 0.002 0.000 0.686 142 G C -0.283 174.627 174.900 0.016 0.000 1.136 142 G CA -0.305 44.808 45.100 0.022 0.000 0.764 142 G HN 0.220 nan 8.290 nan 0.000 0.626 143 D N 0.027 120.428 120.400 0.000 0.000 2.349 143 D HA 0.070 4.711 4.640 0.002 0.000 0.224 143 D C 1.254 177.539 176.300 -0.025 0.000 1.029 143 D CA 1.054 55.044 54.000 -0.016 0.000 0.879 143 D CB 0.267 41.055 40.800 -0.020 0.000 0.906 143 D HN 0.537 nan 8.370 nan 0.000 0.528 144 D N -0.119 120.275 120.400 -0.009 0.000 2.363 144 D HA -0.056 4.585 4.640 0.002 0.000 0.214 144 D C 1.660 177.965 176.300 0.008 0.000 1.093 144 D CA -0.307 53.683 54.000 -0.015 0.000 0.837 144 D CB -0.145 40.648 40.800 -0.013 0.000 0.948 144 D HN 0.191 nan 8.370 nan 0.000 0.507 145 V N 0.341 120.285 119.914 0.051 0.000 2.515 145 V HA -0.209 3.912 4.120 0.002 0.000 0.250 145 V C 2.113 178.333 176.094 0.211 0.000 1.058 145 V CA 1.335 63.745 62.300 0.184 0.000 1.064 145 V CB -0.105 31.834 31.823 0.193 0.000 0.675 145 V HN 0.134 nan 8.190 nan 0.000 0.461 146 V N 1.569 121.430 119.914 -0.089 0.000 2.307 146 V HA -0.249 3.871 4.120 0.002 0.000 0.245 146 V C 2.557 178.561 176.094 -0.151 0.000 1.045 146 V CA 2.422 64.456 62.300 -0.444 0.000 1.024 146 V CB -0.882 30.539 31.823 -0.671 0.000 0.651 146 V HN 0.884 nan 8.190 nan 0.000 0.449 147 E N 0.467 120.606 120.200 -0.100 0.000 2.204 147 E HA -0.233 4.118 4.350 0.002 0.000 0.194 147 E C 1.993 178.561 176.600 -0.053 0.000 0.989 147 E CA 1.134 57.496 56.400 -0.062 0.000 0.824 147 E CB -0.311 29.352 29.700 -0.061 0.000 0.756 147 E HN 0.524 nan 8.360 nan 0.000 0.477 148 K N -0.100 120.248 120.400 -0.087 0.000 2.365 148 K HA -0.033 4.287 4.320 0.002 0.000 0.199 148 K C 0.019 176.357 176.600 -0.438 0.000 1.045 148 K CA 0.852 56.977 56.287 -0.271 0.000 0.962 148 K CB 0.052 32.322 32.500 -0.383 0.000 0.759 148 K HN 0.329 nan 8.250 nan 0.000 0.469 149 H N -1.009 118.156 119.070 0.158 0.000 2.386 149 H HA 0.141 4.698 4.556 0.002 0.000 0.232 149 H C -2.172 173.330 175.328 0.289 0.000 1.416 149 H CA -1.668 54.510 56.048 0.217 0.000 1.285 149 H CB 0.971 30.893 29.762 0.267 0.000 1.625 149 H HN 0.017 nan 8.280 nan 0.000 0.521 150 P HA -0.151 nan 4.420 nan 0.000 0.217 150 P C 1.123 178.526 177.300 0.171 0.000 1.150 150 P CA 1.149 64.360 63.100 0.185 0.000 0.832 150 P CB 0.572 32.323 31.700 0.085 0.000 0.787 151 E N -0.508 119.767 120.200 0.125 0.000 2.058 151 E HA -0.159 4.192 4.350 0.002 0.000 0.194 151 E C 2.030 178.658 176.600 0.046 0.000 0.997 151 E CA 0.955 57.397 56.400 0.070 0.000 0.801 151 E CB -0.922 28.806 29.700 0.047 0.000 0.746 151 E HN 0.216 nan 8.360 nan 0.000 0.450 152 I N -0.501 120.083 120.570 0.023 0.000 2.353 152 I HA -0.186 3.985 4.170 0.002 0.000 0.248 152 I C 1.310 177.331 176.117 -0.160 0.000 1.119 152 I CA 0.891 62.123 61.300 -0.113 0.000 1.417 152 I CB 0.115 37.970 38.000 -0.243 0.000 1.078 152 I HN 0.052 nan 8.210 nan 0.000 0.421 153 F N 0.526 120.503 119.950 0.044 0.000 2.407 153 F HA -0.046 4.481 4.527 0.001 0.000 0.299 153 F C 2.497 178.312 175.800 0.025 0.000 1.097 153 F CA 0.787 58.806 58.000 0.033 0.000 1.422 153 F CB -0.281 38.742 39.000 0.037 0.000 1.067 153 F HN -0.119 nan 8.300 nan 0.000 0.539 154 R N 0.073 120.669 120.500 0.161 0.000 2.148 154 R HA -0.099 4.242 4.340 0.002 0.000 0.227 154 R C 2.098 178.435 176.300 0.061 0.000 1.103 154 R CA 1.422 57.580 56.100 0.098 0.000 0.983 154 R CB -0.232 30.109 30.300 0.068 0.000 0.874 154 R HN 0.336 nan 8.270 nan 0.000 0.451 155 V N -2.512 117.424 119.914 0.037 0.000 3.541 155 V HA 0.308 4.429 4.120 0.002 0.000 0.267 155 V C 0.769 176.884 176.094 0.035 0.000 1.213 155 V CA 0.208 62.520 62.300 0.021 0.000 1.149 155 V CB -0.219 31.603 31.823 -0.003 0.000 0.822 155 V HN 0.093 nan 8.190 nan 0.000 0.462 156 A N 0.896 123.744 122.820 0.047 0.000 2.425 156 A HA 0.319 4.640 4.320 0.002 0.000 0.249 156 A C 0.935 178.569 177.584 0.083 0.000 1.084 156 A CA 0.287 52.362 52.037 0.062 0.000 0.781 156 A CB 0.128 19.171 19.000 0.072 0.000 1.019 156 A HN 0.460 nan 8.150 nan 0.000 0.490 157 D N 0.432 120.898 120.400 0.109 0.000 2.301 157 D HA 0.123 4.764 4.640 0.002 0.000 0.206 157 D C 0.024 176.348 176.300 0.039 0.000 0.979 157 D CA 0.900 54.981 54.000 0.135 0.000 0.874 157 D CB 0.354 41.332 40.800 0.297 0.000 0.968 157 D HN 0.424 nan 8.370 nan 0.000 0.510 158 L N 0.895 122.108 121.223 -0.017 0.000 2.464 158 L HA 0.414 4.755 4.340 0.002 0.000 0.266 158 L C -1.682 175.173 176.870 -0.025 0.000 0.965 158 L CA -0.534 54.228 54.840 -0.131 0.000 0.833 158 L CB 2.506 44.284 42.059 -0.469 0.000 1.296 158 L HN -0.280 nan 8.230 nan 0.000 0.405 159 I N 5.061 125.634 120.570 0.005 0.000 2.406 159 I HA 0.405 4.576 4.170 0.002 0.000 0.290 159 I C -0.745 175.394 176.117 0.038 0.000 0.999 159 I CA -0.875 60.473 61.300 0.080 0.000 1.124 159 I CB 2.032 40.127 38.000 0.157 0.000 1.289 159 I HN 0.214 nan 8.210 nan 0.000 0.441 160 V N 7.454 127.388 119.914 0.033 0.000 2.347 160 V HA 0.404 4.524 4.120 0.002 0.000 0.280 160 V C 0.139 176.240 176.094 0.013 0.000 1.021 160 V CA -0.457 61.836 62.300 -0.012 0.000 0.847 160 V CB 1.421 33.185 31.823 -0.097 0.000 0.990 160 V HN 0.469 nan 8.190 nan 0.000 0.444 161 I N 4.910 125.482 120.570 0.004 0.000 2.315 161 I HA 0.382 4.553 4.170 0.002 0.000 0.291 161 I C 0.091 176.201 176.117 -0.012 0.000 1.006 161 I CA 0.014 61.314 61.300 0.001 0.000 1.265 161 I CB 1.063 39.056 38.000 -0.010 0.000 1.387 161 I HN 0.552 nan 8.210 nan 0.000 0.475 162 N N 4.950 123.641 118.700 -0.014 0.000 2.362 162 N HA 0.356 5.097 4.740 0.002 0.000 0.299 162 N C -0.626 174.872 175.510 -0.021 0.000 1.170 162 N CA -0.716 52.317 53.050 -0.028 0.000 0.825 162 N CB 1.252 39.714 38.487 -0.043 0.000 1.299 162 N HN 0.393 nan 8.380 nan 0.000 0.502 163 K N -0.048 120.337 120.400 -0.025 0.000 3.035 163 K HA -0.157 4.164 4.320 0.002 0.000 0.262 163 K C 1.015 177.607 176.600 -0.014 0.000 1.024 163 K CA 0.722 56.996 56.287 -0.021 0.000 0.748 163 K CB -2.106 30.382 32.500 -0.021 0.000 1.247 163 K HN 0.461 nan 8.250 nan 0.000 0.482 164 V N -3.246 116.662 119.914 -0.011 0.000 2.490 164 V HA -0.189 3.932 4.120 0.002 0.000 0.250 164 V C 2.158 178.248 176.094 -0.007 0.000 1.061 164 V CA 1.896 64.192 62.300 -0.008 0.000 1.064 164 V CB -0.465 31.355 31.823 -0.005 0.000 0.670 164 V HN 0.443 nan 8.190 nan 0.000 0.461 165 A N 0.134 122.949 122.820 -0.007 0.000 2.225 165 A HA 0.169 4.490 4.320 0.002 0.000 0.215 165 A C 2.034 179.613 177.584 -0.007 0.000 1.164 165 A CA 1.541 53.574 52.037 -0.007 0.000 0.710 165 A CB -0.642 18.353 19.000 -0.008 0.000 0.780 165 A HN 0.646 nan 8.150 nan 0.000 0.473 166 L N -1.728 119.490 121.223 -0.008 0.000 2.640 166 L HA 0.139 4.480 4.340 0.002 0.000 0.230 166 L C 2.596 179.463 176.870 -0.006 0.000 1.123 166 L CA 0.377 55.213 54.840 -0.007 0.000 0.900 166 L CB -0.347 41.707 42.059 -0.008 0.000 1.146 166 L HN 0.386 nan 8.230 nan 0.000 0.484 167 A N 0.945 123.762 122.820 -0.006 0.000 1.859 167 A HA -0.292 4.029 4.320 0.002 0.000 0.218 167 A C 2.150 179.731 177.584 -0.005 0.000 1.209 167 A CA 2.234 54.267 52.037 -0.006 0.000 0.639 167 A CB -0.463 18.533 19.000 -0.007 0.000 0.835 167 A HN 0.334 nan 8.150 nan 0.000 0.450 168 E N -0.293 119.904 120.200 -0.005 0.000 2.049 168 E HA -0.141 4.209 4.350 0.002 0.000 0.198 168 E C 2.165 178.762 176.600 -0.004 0.000 1.007 168 E CA 1.803 58.200 56.400 -0.004 0.000 0.809 168 E CB -0.596 29.102 29.700 -0.004 0.000 0.749 168 E HN 0.523 nan 8.360 nan 0.000 0.450 169 A N -0.097 122.721 122.820 -0.004 0.000 1.986 169 A HA -0.186 4.135 4.320 0.002 0.000 0.220 169 A C 2.264 179.846 177.584 -0.003 0.000 1.171 169 A CA 2.148 54.183 52.037 -0.003 0.000 0.640 169 A CB -0.667 18.331 19.000 -0.004 0.000 0.811 169 A HN 0.335 nan 8.150 nan 0.000 0.451 170 V N -4.581 115.331 119.914 -0.003 0.000 3.621 170 V HA 0.554 4.675 4.120 0.002 0.000 0.285 170 V C 1.280 177.373 176.094 -0.001 0.000 1.346 170 V CA 0.665 62.964 62.300 -0.002 0.000 1.104 170 V CB -0.705 31.117 31.823 -0.001 0.000 0.913 170 V HN 1.575 nan 8.190 nan 0.000 0.432 171 G N 0.159 108.958 108.800 -0.003 0.000 2.149 171 G HA2 0.007 3.968 3.960 0.002 0.000 0.235 171 G HA3 0.007 3.968 3.960 0.002 0.000 0.235 171 G C 0.184 175.081 174.900 -0.004 0.000 1.018 171 G CA 0.245 45.343 45.100 -0.003 0.000 0.728 171 G HN 1.651 nan 8.290 nan 0.000 0.508 172 A N -0.184 122.633 122.820 -0.005 0.000 2.305 172 A HA 0.647 4.968 4.320 0.002 0.000 0.322 172 A C -0.085 177.493 177.584 -0.010 0.000 1.187 172 A CA -0.290 51.742 52.037 -0.007 0.000 0.825 172 A CB 0.946 19.942 19.000 -0.005 0.000 1.164 172 A HN 0.243 nan 8.150 nan 0.000 0.498 173 D N 3.004 123.396 120.400 -0.013 0.000 2.428 173 D HA 0.272 4.913 4.640 0.002 0.000 0.221 173 D C 0.967 177.255 176.300 -0.021 0.000 1.123 173 D CA -0.128 53.862 54.000 -0.016 0.000 0.869 173 D CB 1.374 42.164 40.800 -0.017 0.000 1.032 173 D HN 0.162 nan 8.370 nan 0.000 0.506 174 V N 3.939 123.842 119.914 -0.018 0.000 2.427 174 V HA -0.166 3.955 4.120 0.002 0.000 0.248 174 V C 2.197 178.275 176.094 -0.026 0.000 1.051 174 V CA 1.210 63.497 62.300 -0.021 0.000 1.048 174 V CB -0.157 31.657 31.823 -0.015 0.000 0.666 174 V HN 0.505 nan 8.190 nan 0.000 0.456 175 E N 0.121 120.307 120.200 -0.022 0.000 2.268 175 E HA -0.182 4.169 4.350 0.002 0.000 0.195 175 E C 2.139 178.720 176.600 -0.031 0.000 0.995 175 E CA 0.808 57.194 56.400 -0.023 0.000 0.836 175 E CB -0.158 29.532 29.700 -0.017 0.000 0.763 175 E HN 0.606 nan 8.360 nan 0.000 0.491 176 K N 0.433 120.813 120.400 -0.033 0.000 2.116 176 K HA -0.018 4.303 4.320 0.002 0.000 0.203 176 K C 2.112 178.676 176.600 -0.060 0.000 1.052 176 K CA 0.659 56.922 56.287 -0.041 0.000 0.952 176 K CB 0.029 32.508 32.500 -0.036 0.000 0.729 176 K HN 0.036 nan 8.250 nan 0.000 0.446 177 M N 0.892 120.453 119.600 -0.065 0.000 2.086 177 M HA -0.160 4.321 4.480 0.002 0.000 0.261 177 M C 2.376 178.610 176.300 -0.111 0.000 1.067 177 M CA 1.656 56.897 55.300 -0.099 0.000 1.116 177 M CB -0.269 32.281 32.600 -0.083 0.000 1.348 177 M HN 0.089 nan 8.290 nan 0.000 0.407 178 K N 0.712 121.068 120.400 -0.073 0.000 2.032 178 K HA -0.165 4.156 4.320 0.002 0.000 0.209 178 K C 1.985 178.548 176.600 -0.062 0.000 1.048 178 K CA 1.691 57.941 56.287 -0.061 0.000 0.927 178 K CB -0.140 32.337 32.500 -0.037 0.000 0.712 178 K HN 0.281 nan 8.250 nan 0.000 0.441 179 A N 1.374 124.161 122.820 -0.054 0.000 1.902 179 A HA -0.177 4.144 4.320 0.002 0.000 0.217 179 A C 1.648 179.197 177.584 -0.058 0.000 1.181 179 A CA 1.968 53.977 52.037 -0.046 0.000 0.623 179 A CB -0.536 18.442 19.000 -0.036 0.000 0.818 179 A HN 0.409 nan 8.150 nan 0.000 0.443 180 D N 0.203 120.554 120.400 -0.082 0.000 2.144 180 D HA -0.040 4.601 4.640 0.002 0.000 0.199 180 D C 2.207 178.433 176.300 -0.122 0.000 0.984 180 D CA 1.438 55.378 54.000 -0.099 0.000 0.834 180 D CB -0.443 40.282 40.800 -0.125 0.000 0.955 180 D HN 0.428 nan 8.370 nan 0.000 0.465 181 A N 0.986 123.712 122.820 -0.156 0.000 1.902 181 A HA -0.215 4.106 4.320 0.002 0.000 0.217 181 A C 2.101 179.653 177.584 -0.052 0.000 1.181 181 A CA 1.856 53.803 52.037 -0.150 0.000 0.623 181 A CB -0.469 18.440 19.000 -0.151 0.000 0.818 181 A HN 0.197 nan 8.150 nan 0.000 0.443 182 K N -0.814 119.561 120.400 -0.042 0.000 2.097 182 K HA -0.078 4.243 4.320 0.002 0.000 0.205 182 K C 1.903 178.496 176.600 -0.011 0.000 1.050 182 K CA 1.293 57.570 56.287 -0.017 0.000 0.938 182 K CB -0.268 32.222 32.500 -0.018 0.000 0.718 182 K HN 0.309 nan 8.250 nan 0.000 0.442 183 L N 1.531 122.741 121.223 -0.021 0.000 2.017 183 L HA -0.117 4.223 4.340 0.002 0.000 0.208 183 L C 1.963 178.831 176.870 -0.004 0.000 1.073 183 L CA 1.589 56.420 54.840 -0.014 0.000 0.745 183 L CB -0.174 41.872 42.059 -0.022 0.000 0.894 183 L HN 0.243 nan 8.230 nan 0.000 0.432 184 I N -0.892 119.675 120.570 -0.005 0.000 2.439 184 I HA -0.134 4.037 4.170 0.002 0.000 0.251 184 I C 0.527 176.668 176.117 0.039 0.000 1.139 184 I CA 0.751 62.063 61.300 0.020 0.000 1.438 184 I CB -0.190 37.829 38.000 0.032 0.000 1.085 184 I HN 0.349 nan 8.210 nan 0.000 0.427 185 N N 0.519 119.241 118.700 0.037 0.000 2.707 185 N HA 0.188 4.929 4.740 0.002 0.000 0.249 185 N C -2.187 173.343 175.510 0.034 0.000 1.299 185 N CA -1.544 51.536 53.050 0.049 0.000 0.769 185 N CB 1.169 39.706 38.487 0.083 0.000 1.236 185 N HN -0.174 nan 8.380 nan 0.000 0.524 186 P HA 0.023 nan 4.420 nan 0.000 0.220 186 P C 0.910 178.223 177.300 0.023 0.000 1.148 186 P CA 0.999 64.110 63.100 0.018 0.000 0.803 186 P CB 0.480 32.189 31.700 0.015 0.000 0.782 187 R N -0.680 119.839 120.500 0.031 0.000 2.210 187 R HA 0.250 4.591 4.340 0.002 0.000 0.203 187 R C 0.959 177.284 176.300 0.040 0.000 1.010 187 R CA 0.051 56.173 56.100 0.036 0.000 1.008 187 R CB -0.272 30.052 30.300 0.041 0.000 0.923 187 R HN 0.094 nan 8.270 nan 0.000 0.469 188 A N 2.179 125.023 122.820 0.041 0.000 2.440 188 A HA 0.124 4.445 4.320 0.002 0.000 0.251 188 A C -0.211 177.381 177.584 0.014 0.000 1.089 188 A CA -0.147 51.912 52.037 0.037 0.000 0.779 188 A CB 0.250 19.281 19.000 0.051 0.000 1.022 188 A HN 0.135 nan 8.150 nan 0.000 0.492 189 K N 1.093 121.486 120.400 -0.011 0.000 2.319 189 K HA 0.385 4.706 4.320 0.002 0.000 0.265 189 K C -0.770 175.806 176.600 -0.039 0.000 1.000 189 K CA 0.561 56.827 56.287 -0.035 0.000 0.943 189 K CB 0.524 32.973 32.500 -0.085 0.000 0.950 189 K HN 0.594 nan 8.250 nan 0.000 0.485 190 I N 3.405 123.960 120.570 -0.024 0.000 2.499 190 I HA 0.343 4.514 4.170 0.002 0.000 0.288 190 I C -0.593 175.518 176.117 -0.010 0.000 1.048 190 I CA -0.683 60.608 61.300 -0.014 0.000 1.062 190 I CB 1.511 39.506 38.000 -0.008 0.000 1.238 190 I HN 0.397 nan 8.210 nan 0.000 0.426 191 I N 5.455 126.022 120.570 -0.005 0.000 2.433 191 I HA 0.301 4.472 4.170 0.002 0.000 0.292 191 I C -0.322 175.799 176.117 0.008 0.000 1.001 191 I CA -0.580 60.727 61.300 0.012 0.000 1.119 191 I CB 1.937 39.959 38.000 0.036 0.000 1.289 191 I HN 0.520 nan 8.210 nan 0.000 0.438 192 E N 7.124 127.331 120.200 0.013 0.000 2.167 192 E HA 0.484 4.835 4.350 0.002 0.000 0.284 192 E C -0.711 175.900 176.600 0.017 0.000 1.016 192 E CA -0.349 56.056 56.400 0.008 0.000 0.817 192 E CB 1.858 31.561 29.700 0.006 0.000 1.080 192 E HN 0.430 nan 8.360 nan 0.000 0.397 193 M N 2.899 122.503 119.600 0.007 0.000 2.464 193 M HA 0.348 4.829 4.480 0.002 0.000 0.308 193 M C -1.897 174.404 176.300 0.001 0.000 1.127 193 M CA -0.604 54.704 55.300 0.014 0.000 0.913 193 M CB 1.862 34.458 32.600 -0.006 0.000 1.689 193 M HN 0.405 nan 8.290 nan 0.000 0.445 194 D N 3.592 123.999 120.400 0.010 0.000 2.375 194 D HA 0.281 4.922 4.640 0.002 0.000 0.241 194 D C 0.385 176.674 176.300 -0.020 0.000 1.361 194 D CA -0.398 53.596 54.000 -0.009 0.000 0.995 194 D CB 1.178 41.973 40.800 -0.007 0.000 1.312 194 D HN 0.701 nan 8.370 nan 0.000 0.576 195 L N 2.768 123.963 121.223 -0.048 0.000 2.083 195 L HA -0.136 4.205 4.340 0.002 0.000 0.209 195 L C 2.201 179.005 176.870 -0.110 0.000 1.083 195 L CA 1.012 55.789 54.840 -0.104 0.000 0.752 195 L CB -0.253 41.725 42.059 -0.135 0.000 0.899 195 L HN 0.454 nan 8.230 nan 0.000 0.433 196 K N -0.228 120.128 120.400 -0.072 0.000 2.020 196 K HA -0.206 4.115 4.320 0.002 0.000 0.212 196 K C 1.939 178.509 176.600 -0.050 0.000 1.050 196 K CA 2.151 58.403 56.287 -0.059 0.000 0.929 196 K CB -0.467 32.009 32.500 -0.040 0.000 0.714 196 K HN 0.440 nan 8.250 nan 0.000 0.443 197 T N -3.004 111.530 114.554 -0.033 0.000 3.129 197 T HA 0.194 4.545 4.350 0.002 0.000 0.251 197 T C 1.367 176.062 174.700 -0.009 0.000 1.117 197 T CA 0.518 62.608 62.100 -0.018 0.000 1.034 197 T CB 0.438 69.302 68.868 -0.006 0.000 0.968 197 T HN 0.424 nan 8.240 nan 0.000 0.526 198 G N 1.549 110.335 108.800 -0.023 0.000 2.184 198 G HA2 -0.317 3.644 3.960 0.002 0.000 0.264 198 G HA3 -0.317 3.644 3.960 0.002 0.000 0.264 198 G C 0.050 175.002 174.900 0.087 0.000 0.975 198 G CA 0.322 45.426 45.100 0.007 0.000 0.642 198 G HN 0.835 nan 8.290 nan 0.000 0.536 199 K N 0.683 121.118 120.400 0.059 0.000 2.472 199 K HA 0.382 4.703 4.320 0.002 0.000 0.280 199 K C 1.678 178.341 176.600 0.105 0.000 1.028 199 K CA 1.262 57.591 56.287 0.070 0.000 1.045 199 K CB -0.347 32.176 32.500 0.038 0.000 0.902 199 K HN 1.420 nan 8.250 nan 0.000 0.478 200 G N 4.180 113.051 108.800 0.119 0.000 2.234 200 G HA2 -0.333 3.628 3.960 0.002 0.000 0.260 200 G HA3 -0.333 3.628 3.960 0.002 0.000 0.260 200 G C 0.520 175.543 174.900 0.205 0.000 0.987 200 G CA 0.335 45.513 45.100 0.129 0.000 0.625 200 G HN 0.694 nan 8.290 nan 0.000 0.532 201 F N 1.960 121.963 119.950 0.088 0.000 2.102 201 F HA 0.068 4.596 4.527 0.001 0.000 0.298 201 F C 2.538 178.454 175.800 0.192 0.000 1.105 201 F CA 2.302 60.388 58.000 0.144 0.000 1.239 201 F CB -0.024 39.031 39.000 0.091 0.000 0.991 201 F HN 0.231 nan 8.300 nan 0.000 0.474 202 E N 0.256 120.536 120.200 0.134 0.000 2.118 202 E HA -0.290 4.061 4.350 0.002 0.000 0.195 202 E C 2.121 178.709 176.600 -0.019 0.000 0.992 202 E CA 1.499 57.907 56.400 0.013 0.000 0.804 202 E CB -0.639 29.104 29.700 0.071 0.000 0.741 202 E HN 0.644 nan 8.360 nan 0.000 0.458 203 E N 0.670 120.899 120.200 0.047 0.000 2.085 203 E HA -0.187 4.164 4.350 0.002 0.000 0.194 203 E C 1.916 178.562 176.600 0.077 0.000 0.994 203 E CA 1.198 57.631 56.400 0.055 0.000 0.801 203 E CB -0.265 29.480 29.700 0.075 0.000 0.743 203 E HN 0.439 nan 8.360 nan 0.000 0.453 204 W N 1.165 122.402 121.300 -0.104 0.000 2.355 204 W HA -0.222 4.439 4.660 0.002 0.000 0.309 204 W C 1.615 178.069 176.519 -0.108 0.000 1.206 204 W CA 0.872 58.158 57.345 -0.098 0.000 1.284 204 W CB -0.169 29.194 29.460 -0.162 0.000 1.145 204 W HN 0.123 nan 8.180 nan 0.000 0.502 205 I N 1.517 121.846 120.570 -0.403 0.000 2.179 205 I HA -0.282 3.889 4.170 0.002 0.000 0.242 205 I C 2.065 177.966 176.117 -0.359 0.000 1.088 205 I CA 1.810 62.805 61.300 -0.509 0.000 1.357 205 I CB -1.577 36.174 38.000 -0.415 0.000 1.051 205 I HN -0.043 nan 8.210 nan 0.000 0.409 206 D N 0.607 120.881 120.400 -0.210 0.000 2.149 206 D HA -0.244 4.397 4.640 0.002 0.000 0.198 206 D C 2.037 178.237 176.300 -0.166 0.000 0.990 206 D CA 1.164 55.075 54.000 -0.149 0.000 0.839 206 D CB -0.466 40.293 40.800 -0.068 0.000 0.948 206 D HN 0.340 nan 8.370 nan 0.000 0.460 207 F N 1.396 121.162 119.950 -0.307 0.000 2.134 207 F HA -0.126 4.402 4.527 0.002 0.000 0.299 207 F C 2.076 177.602 175.800 -0.456 0.000 1.097 207 F CA 1.067 58.863 58.000 -0.341 0.000 1.264 207 F CB -0.376 38.433 39.000 -0.319 0.000 1.001 207 F HN -0.119 nan 8.300 nan 0.000 0.479 208 L N 0.131 120.861 121.223 -0.822 0.000 2.046 208 L HA -0.184 4.157 4.340 0.002 0.000 0.208 208 L C 2.734 179.253 176.870 -0.586 0.000 1.077 208 L CA 1.465 55.782 54.840 -0.871 0.000 0.747 208 L CB -0.678 40.933 42.059 -0.748 0.000 0.896 208 L HN 0.072 nan 8.230 nan 0.000 0.432 209 R N -0.110 120.138 120.500 -0.419 0.000 2.091 209 R HA -0.136 4.205 4.340 0.002 0.000 0.238 209 R C 2.373 178.504 176.300 -0.282 0.000 1.136 209 R CA 1.312 57.240 56.100 -0.286 0.000 0.959 209 R CB -0.806 29.371 30.300 -0.205 0.000 0.856 209 R HN 0.450 nan 8.270 nan 0.000 0.437 210 G N 2.105 110.713 108.800 -0.320 0.000 2.476 210 G HA2 -0.266 3.695 3.960 0.002 0.000 0.218 210 G HA3 -0.266 3.695 3.960 0.002 0.000 0.218 210 G C 1.491 176.200 174.900 -0.319 0.000 1.164 210 G CA 1.210 46.144 45.100 -0.276 0.000 0.768 210 G HN 0.489 nan 8.290 nan 0.000 0.560 211 I N -2.112 118.144 120.570 -0.523 0.000 2.928 211 I HA 0.212 4.383 4.170 0.002 0.000 0.266 211 I C 2.163 178.127 176.117 -0.255 0.000 1.234 211 I CA 0.697 61.711 61.300 -0.477 0.000 1.483 211 I CB -0.097 37.348 38.000 -0.925 0.000 1.097 211 I HN 0.064 nan 8.210 nan 0.000 0.455 212 L N 0.661 121.731 121.223 -0.255 0.000 2.446 212 L HA 0.179 4.520 4.340 0.002 0.000 0.219 212 L C 0.687 177.491 176.870 -0.110 0.000 1.116 212 L CA 0.145 54.891 54.840 -0.157 0.000 0.844 212 L CB -0.478 41.484 42.059 -0.163 0.000 0.970 212 L HN 0.314 nan 8.230 nan 0.000 0.457 213 N N 0.000 118.628 118.700 -0.121 0.000 1.763 213 N HA 0.000 4.741 4.740 0.002 0.000 0.220 213 N CA 0.000 53.000 53.050 -0.084 0.000 0.885 213 N CB 0.000 38.435 38.487 -0.087 0.000 1.341 213 N HN 0.000 nan 8.380 nan 0.000 0.667