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 2x86_1_S DATA FIRST_RESID 1 DATA SEQUENCE MIIVTGGAGF IGSNIVKALN DKGITDILVV DNLKDGTKFV NLVDLNIADY DATA SEQUENCE MDKEDFLIQI MAGEEFGDVE AIFHEGACSS TTEWDGKYMM DNNYQYSKEL DATA SEQUENCE LHYCLEREIP FLYASSAATY GGRTSDFIES REYEKPLNVF GYSKFLFDEY DATA SEQUENCE VRQILPEANS QIVGFRYFNV YGPREGHKGS MASVAFHLNT QLNNGESPKL DATA SEQUENCE FEGSENFKRD FVYVGDVADV NLWFLENGVS GIFNLGTGRA ESFQAVADAT DATA SEQUENCE LAYHKKGQIE YIPFPDKLKG RYQAFTQADL TNLRAAGYDK PFKTVAEGVT DATA SEQUENCE EYMAWLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.101 0.000 1.140 1 M CA 0.000 55.353 55.300 0.089 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 I N 4.880 125.510 120.570 0.100 0.000 2.569 2 I HA 0.546 4.716 4.170 -0.000 0.000 0.296 2 I C -0.887 175.288 176.117 0.097 0.000 1.028 2 I CA -0.812 60.566 61.300 0.130 0.000 1.082 2 I CB 2.307 40.423 38.000 0.193 0.000 1.264 2 I HN 0.613 nan 8.210 nan 0.000 0.429 3 I N 6.137 126.766 120.570 0.097 0.000 2.378 3 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 3 I C -0.782 175.383 176.117 0.079 0.000 0.992 3 I CA -0.790 60.511 61.300 0.002 0.000 1.154 3 I CB 1.786 39.733 38.000 -0.089 0.000 1.315 3 I HN 0.131 nan 8.210 nan 0.000 0.448 4 V N 4.708 124.626 119.914 0.006 0.000 2.325 4 V HA 0.243 4.363 4.120 -0.000 0.000 0.280 4 V C 0.382 176.447 176.094 -0.050 0.000 1.016 4 V CA -0.662 61.668 62.300 0.050 0.000 0.818 4 V CB 1.360 33.190 31.823 0.011 0.000 1.019 4 V HN 0.863 nan 8.190 nan 0.000 0.434 5 T N 0.920 115.472 114.554 -0.003 0.000 2.904 5 T HA 0.529 4.879 4.350 -0.000 0.000 0.290 5 T C 1.238 175.933 174.700 -0.007 0.000 1.018 5 T CA 0.532 62.615 62.100 -0.029 0.000 1.075 5 T CB 1.409 70.372 68.868 0.158 0.000 0.986 5 T HN 1.836 nan 8.240 nan 0.000 0.523 6 G N 1.264 110.040 108.800 -0.040 0.000 2.168 6 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 6 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 6 G C 1.109 175.989 174.900 -0.033 0.000 0.997 6 G CA 0.345 45.425 45.100 -0.032 0.000 0.708 6 G HN 1.488 nan 8.290 nan 0.000 0.520 7 G N -0.048 108.730 108.800 -0.037 0.000 2.501 7 G HA2 0.200 4.160 3.960 -0.000 0.000 0.220 7 G HA3 0.200 4.160 3.960 -0.000 0.000 0.220 7 G C 1.567 176.453 174.900 -0.022 0.000 1.114 7 G CA 1.993 47.072 45.100 -0.036 0.000 0.757 7 G HN 1.648 nan 8.290 nan 0.000 0.559 8 A N -0.205 122.612 122.820 -0.005 0.000 2.348 8 A HA 0.612 4.932 4.320 -0.000 0.000 0.224 8 A C 1.507 179.002 177.584 -0.149 0.000 1.227 8 A CA 0.762 52.772 52.037 -0.044 0.000 0.885 8 A CB 0.055 19.057 19.000 0.004 0.000 0.933 8 A HN 0.499 nan 8.150 nan 0.000 0.506 9 G N -1.759 106.984 108.800 -0.095 0.000 2.525 9 G HA2 0.359 4.319 3.960 -0.000 0.000 0.287 9 G HA3 0.359 4.319 3.960 -0.000 0.000 0.287 9 G C 0.647 175.611 174.900 0.107 0.000 1.350 9 G CA -0.120 44.954 45.100 -0.043 0.000 1.039 9 G HN 0.101 nan 8.290 nan 0.000 0.513 10 F N -0.059 119.943 119.950 0.087 0.000 1.997 10 F HA -0.054 4.473 4.527 -0.000 0.000 0.296 10 F C 2.503 178.202 175.800 -0.169 0.000 1.160 10 F CA 1.450 59.430 58.000 -0.034 0.000 1.176 10 F CB -0.622 38.313 39.000 -0.108 0.000 0.964 10 F HN 0.215 nan 8.300 nan 0.000 0.484 11 I N 0.242 120.508 120.570 -0.507 0.000 2.252 11 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 11 I C 2.735 178.607 176.117 -0.408 0.000 1.102 11 I CA 1.300 62.178 61.300 -0.704 0.000 1.385 11 I CB -1.359 36.257 38.000 -0.639 0.000 1.064 11 I HN 0.353 nan 8.210 nan 0.000 0.414 12 G N 0.942 109.606 108.800 -0.227 0.000 2.476 12 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 12 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 12 G C 1.806 176.600 174.900 -0.177 0.000 1.164 12 G CA 1.317 46.321 45.100 -0.160 0.000 0.768 12 G HN 0.513 nan 8.290 nan 0.000 0.560 13 S N 0.744 116.354 115.700 -0.150 0.000 2.399 13 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 13 S C 2.042 176.532 174.600 -0.184 0.000 1.022 13 S CA 1.360 59.483 58.200 -0.129 0.000 0.983 13 S CB -0.432 62.718 63.200 -0.083 0.000 0.803 13 S HN 0.416 nan 8.310 nan 0.000 0.480 14 N N 1.548 120.085 118.700 -0.271 0.000 2.244 14 N HA 0.099 4.839 4.740 -0.000 0.000 0.183 14 N C 1.752 177.074 175.510 -0.313 0.000 1.016 14 N CA 1.357 54.210 53.050 -0.329 0.000 0.866 14 N CB -0.290 37.907 38.487 -0.483 0.000 0.980 14 N HN 0.486 nan 8.380 nan 0.000 0.430 15 I N 0.747 121.115 120.570 -0.337 0.000 2.252 15 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 15 I C 2.177 178.108 176.117 -0.310 0.000 1.102 15 I CA 0.697 61.765 61.300 -0.387 0.000 1.385 15 I CB -0.269 37.426 38.000 -0.509 0.000 1.064 15 I HN -0.117 nan 8.210 nan 0.000 0.414 16 V N 1.179 120.957 119.914 -0.227 0.000 2.287 16 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 16 V C 2.574 178.594 176.094 -0.123 0.000 1.053 16 V CA 2.058 64.270 62.300 -0.146 0.000 1.027 16 V CB -0.777 30.989 31.823 -0.095 0.000 0.646 16 V HN 0.434 nan 8.190 nan 0.000 0.447 17 K N 0.145 120.466 120.400 -0.131 0.000 2.032 17 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 17 K C 2.230 178.768 176.600 -0.103 0.000 1.048 17 K CA 1.682 57.907 56.287 -0.103 0.000 0.927 17 K CB -0.353 32.079 32.500 -0.114 0.000 0.712 17 K HN 0.430 nan 8.250 nan 0.000 0.441 18 A N 1.443 124.177 122.820 -0.143 0.000 1.908 18 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 18 A C 2.171 179.697 177.584 -0.096 0.000 1.181 18 A CA 1.372 53.333 52.037 -0.127 0.000 0.627 18 A CB -0.592 18.307 19.000 -0.169 0.000 0.818 18 A HN 0.325 nan 8.150 nan 0.000 0.445 19 L N -0.548 120.606 121.223 -0.115 0.000 2.046 19 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 19 L C 2.413 179.262 176.870 -0.036 0.000 1.077 19 L CA 1.671 56.469 54.840 -0.069 0.000 0.747 19 L CB -0.722 41.293 42.059 -0.074 0.000 0.896 19 L HN 0.509 nan 8.230 nan 0.000 0.432 20 N N -0.145 118.531 118.700 -0.040 0.000 2.061 20 N HA -0.227 4.513 4.740 -0.000 0.000 0.193 20 N C 1.286 176.787 175.510 -0.015 0.000 1.030 20 N CA 1.491 54.528 53.050 -0.020 0.000 0.856 20 N CB -0.112 38.363 38.487 -0.020 0.000 1.023 20 N HN 0.320 nan 8.380 nan 0.000 0.424 21 D N 0.693 121.078 120.400 -0.025 0.000 2.218 21 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 21 D C 1.054 177.348 176.300 -0.010 0.000 0.976 21 D CA 1.090 55.080 54.000 -0.017 0.000 0.853 21 D CB -0.020 40.765 40.800 -0.025 0.000 0.939 21 D HN 0.255 nan 8.370 nan 0.000 0.481 22 K N -0.487 119.906 120.400 -0.011 0.000 2.458 22 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 22 K C 0.919 177.522 176.600 0.005 0.000 1.024 22 K CA 0.344 56.630 56.287 -0.001 0.000 1.108 22 K CB 0.746 33.248 32.500 0.003 0.000 0.846 22 K HN 0.112 nan 8.250 nan 0.000 0.518 23 G N 1.844 110.647 108.800 0.004 0.000 2.143 23 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 23 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 23 G C 0.073 174.981 174.900 0.013 0.000 0.981 23 G CA -0.229 44.876 45.100 0.009 0.000 0.665 23 G HN 0.269 nan 8.290 nan 0.000 0.528 24 I N 1.634 122.211 120.570 0.013 0.000 2.315 24 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 24 I C 1.409 177.536 176.117 0.017 0.000 1.006 24 I CA 0.346 61.658 61.300 0.021 0.000 1.265 24 I CB 1.639 39.656 38.000 0.029 0.000 1.387 24 I HN 0.234 nan 8.210 nan 0.000 0.475 25 T N -0.905 113.663 114.554 0.023 0.000 3.016 25 T HA 0.082 4.432 4.350 -0.000 0.000 0.271 25 T C 0.546 175.265 174.700 0.031 0.000 0.968 25 T CA -0.254 61.859 62.100 0.022 0.000 0.891 25 T CB 0.023 68.904 68.868 0.022 0.000 1.149 25 T HN 0.367 nan 8.240 nan 0.000 0.524 26 D N 1.946 122.369 120.400 0.038 0.000 2.671 26 D HA 0.303 4.943 4.640 -0.000 0.000 0.228 26 D C -0.552 175.778 176.300 0.050 0.000 1.102 26 D CA -0.252 53.775 54.000 0.046 0.000 1.044 26 D CB -0.706 40.125 40.800 0.051 0.000 1.113 26 D HN 0.554 nan 8.370 nan 0.000 0.480 27 I N 2.009 122.602 120.570 0.040 0.000 2.474 27 I HA 0.232 4.402 4.170 -0.000 0.000 0.294 27 I C -0.386 175.741 176.117 0.016 0.000 1.005 27 I CA -1.255 60.064 61.300 0.032 0.000 1.113 27 I CB 2.233 40.244 38.000 0.020 0.000 1.289 27 I HN -0.003 nan 8.210 nan 0.000 0.436 28 L N 7.900 129.115 121.223 -0.014 0.000 2.272 28 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 28 L C -0.783 176.004 176.870 -0.138 0.000 1.032 28 L CA -0.248 54.548 54.840 -0.073 0.000 0.810 28 L CB 1.369 43.354 42.059 -0.122 0.000 1.205 28 L HN 0.319 nan 8.230 nan 0.000 0.422 29 V N 6.186 126.032 119.914 -0.114 0.000 2.407 29 V HA 0.445 4.565 4.120 -0.000 0.000 0.278 29 V C -0.199 175.673 176.094 -0.370 0.000 1.037 29 V CA -0.503 61.717 62.300 -0.134 0.000 0.900 29 V CB 1.652 33.509 31.823 0.055 0.000 0.983 29 V HN 0.564 nan 8.190 nan 0.000 0.459 30 V N 5.143 124.807 119.914 -0.416 0.000 2.417 30 V HA 0.627 4.747 4.120 -0.000 0.000 0.291 30 V C -0.205 175.713 176.094 -0.294 0.000 1.024 30 V CA -0.201 61.776 62.300 -0.539 0.000 0.861 30 V CB 1.570 32.936 31.823 -0.762 0.000 0.985 30 V HN 0.987 nan 8.190 nan 0.000 0.436 31 D N 3.091 123.337 120.400 -0.257 0.000 2.970 31 D HA 0.268 4.908 4.640 -0.000 0.000 0.344 31 D C -1.707 174.644 176.300 0.084 0.000 1.365 31 D CA -0.514 53.480 54.000 -0.009 0.000 0.910 31 D CB 2.292 43.177 40.800 0.142 0.000 1.445 31 D HN 0.517 nan 8.370 nan 0.000 0.532 32 N N 1.224 120.000 118.700 0.127 0.000 2.576 32 N HA 0.233 4.973 4.740 -0.000 0.000 0.269 32 N C -0.862 174.727 175.510 0.131 0.000 1.058 32 N CA -0.295 52.837 53.050 0.138 0.000 0.860 32 N CB 0.887 39.431 38.487 0.095 0.000 1.249 32 N HN 0.246 nan 8.380 nan 0.000 0.525 33 L N 3.013 124.332 121.223 0.160 0.000 2.685 33 L HA 0.337 4.677 4.340 -0.000 0.000 0.233 33 L C 1.837 178.735 176.870 0.046 0.000 1.173 33 L CA 0.195 55.077 54.840 0.071 0.000 0.961 33 L CB -0.355 41.690 42.059 -0.023 0.000 1.217 33 L HN 0.577 nan 8.230 nan 0.000 0.478 34 K N 0.501 120.938 120.400 0.061 0.000 2.059 34 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 34 K C 0.654 177.277 176.600 0.040 0.000 1.050 34 K CA 1.704 58.020 56.287 0.047 0.000 0.927 34 K CB -0.324 32.204 32.500 0.047 0.000 0.714 34 K HN 0.312 nan 8.250 nan 0.000 0.447 35 D N -0.357 120.069 120.400 0.043 0.000 2.383 35 D HA 0.107 4.747 4.640 -0.000 0.000 0.245 35 D C 1.007 177.338 176.300 0.052 0.000 1.263 35 D CA 0.296 54.326 54.000 0.049 0.000 0.936 35 D CB 0.616 41.452 40.800 0.059 0.000 1.053 35 D HN 0.340 nan 8.370 nan 0.000 0.507 36 G N 2.596 111.432 108.800 0.058 0.000 2.479 36 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 36 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 36 G C 1.465 176.481 174.900 0.194 0.000 1.115 36 G CA 1.265 46.413 45.100 0.081 0.000 0.757 36 G HN 0.593 nan 8.290 nan 0.000 0.560 37 T N -0.853 113.800 114.554 0.165 0.000 2.977 37 T HA -0.008 4.342 4.350 -0.000 0.000 0.271 37 T C 2.018 176.764 174.700 0.077 0.000 1.105 37 T CA 1.211 63.427 62.100 0.194 0.000 1.116 37 T CB -0.217 68.728 68.868 0.128 0.000 0.878 37 T HN 0.339 nan 8.240 nan 0.000 0.509 38 K N 0.719 121.135 120.400 0.026 0.000 2.362 38 K HA 0.017 4.337 4.320 -0.000 0.000 0.200 38 K C 1.784 178.311 176.600 -0.122 0.000 1.046 38 K CA 1.213 57.420 56.287 -0.134 0.000 0.952 38 K CB -0.497 31.874 32.500 -0.215 0.000 0.753 38 K HN 0.712 nan 8.250 nan 0.000 0.466 39 F N 1.138 121.039 119.950 -0.082 0.000 2.202 39 F HA -0.237 4.290 4.527 -0.000 0.000 0.301 39 F C 1.854 177.632 175.800 -0.036 0.000 1.082 39 F CA 0.952 58.904 58.000 -0.080 0.000 1.313 39 F CB -1.238 37.714 39.000 -0.080 0.000 1.024 39 F HN -0.184 nan 8.300 nan 0.000 0.495 40 V N 0.181 119.274 119.914 -1.368 0.000 2.370 40 V HA -0.375 3.745 4.120 -0.000 0.000 0.252 40 V C 2.055 177.937 176.094 -0.353 0.000 1.068 40 V CA 2.401 64.121 62.300 -0.966 0.000 1.061 40 V CB -1.416 30.062 31.823 -0.575 0.000 0.656 40 V HN 0.475 nan 8.190 nan 0.000 0.455 41 N N 0.582 119.146 118.700 -0.228 0.000 2.443 41 N HA 0.011 4.751 4.740 -0.000 0.000 0.184 41 N C 1.578 177.050 175.510 -0.064 0.000 1.037 41 N CA 1.681 54.676 53.050 -0.091 0.000 0.896 41 N CB -0.261 38.175 38.487 -0.084 0.000 0.959 41 N HN 0.555 nan 8.380 nan 0.000 0.442 42 L N -0.823 120.361 121.223 -0.066 0.000 2.609 42 L HA 0.171 4.511 4.340 -0.000 0.000 0.230 42 L C 2.026 178.909 176.870 0.022 0.000 1.087 42 L CA 0.002 54.837 54.840 -0.009 0.000 0.874 42 L CB 0.079 42.147 42.059 0.015 0.000 1.114 42 L HN -0.129 nan 8.230 nan 0.000 0.488 43 V N 1.749 121.674 119.914 0.019 0.000 2.380 43 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 43 V C 1.850 177.984 176.094 0.066 0.000 1.063 43 V CA 2.625 64.981 62.300 0.092 0.000 1.055 43 V CB -0.270 31.628 31.823 0.126 0.000 0.657 43 V HN 0.718 nan 8.190 nan 0.000 0.455 44 D N -1.534 118.891 120.400 0.043 0.000 2.340 44 D HA 0.101 4.741 4.640 -0.000 0.000 0.217 44 D C 0.618 176.940 176.300 0.036 0.000 1.081 44 D CA 0.003 54.031 54.000 0.047 0.000 0.842 44 D CB -0.180 40.656 40.800 0.059 0.000 0.934 44 D HN 0.467 nan 8.370 nan 0.000 0.511 45 L N -0.293 120.947 121.223 0.028 0.000 2.347 45 L HA 0.425 4.765 4.340 -0.000 0.000 0.268 45 L C 0.095 176.978 176.870 0.022 0.000 1.019 45 L CA -1.025 53.825 54.840 0.017 0.000 0.806 45 L CB 0.929 42.989 42.059 0.001 0.000 1.339 45 L HN -0.206 nan 8.230 nan 0.000 0.463 46 N N 1.916 120.626 118.700 0.016 0.000 2.491 46 N HA 0.521 5.261 4.740 -0.000 0.000 0.274 46 N C -1.121 174.402 175.510 0.022 0.000 1.023 46 N CA -0.245 52.819 53.050 0.022 0.000 0.902 46 N CB 2.122 40.621 38.487 0.020 0.000 1.267 46 N HN 0.492 nan 8.380 nan 0.000 0.503 47 I N -2.252 118.337 120.570 0.032 0.000 3.108 47 I HA 0.759 4.929 4.170 -0.000 0.000 0.312 47 I C 0.675 176.819 176.117 0.045 0.000 1.095 47 I CA -0.997 60.325 61.300 0.037 0.000 1.000 47 I CB 2.045 40.072 38.000 0.046 0.000 1.229 47 I HN 0.227 nan 8.210 nan 0.000 0.454 48 A N 1.095 123.943 122.820 0.047 0.000 1.956 48 A HA 0.237 4.557 4.320 -0.000 0.000 0.212 48 A C 0.353 177.975 177.584 0.064 0.000 1.188 48 A CA 1.221 53.289 52.037 0.052 0.000 0.675 48 A CB -0.276 18.756 19.000 0.053 0.000 0.845 48 A HN 0.890 nan 8.150 nan 0.000 0.455 49 D N -4.332 116.110 120.400 0.069 0.000 2.653 49 D HA 0.442 5.082 4.640 -0.000 0.000 0.258 49 D C -1.878 174.490 176.300 0.114 0.000 1.252 49 D CA -0.370 53.683 54.000 0.089 0.000 0.777 49 D CB 0.873 41.718 40.800 0.076 0.000 1.339 49 D HN 0.043 nan 8.370 nan 0.000 0.422 50 Y N 1.656 121.961 120.300 0.008 0.000 2.442 50 Y HA 0.692 5.242 4.550 -0.000 0.000 0.344 50 Y C -1.497 174.407 175.900 0.005 0.000 0.976 50 Y CA -0.790 57.305 58.100 -0.008 0.000 1.040 50 Y CB 1.556 40.017 38.460 0.002 0.000 1.228 50 Y HN 0.487 nan 8.280 nan 0.000 0.451 51 M N 5.024 124.105 119.600 -0.866 0.000 2.446 51 M HA 0.299 4.779 4.480 -0.000 0.000 0.294 51 M C -1.802 174.087 176.300 -0.686 0.000 1.158 51 M CA -0.728 54.274 55.300 -0.497 0.000 0.899 51 M CB 1.757 34.231 32.600 -0.210 0.000 1.687 51 M HN 0.865 nan 8.290 nan 0.000 0.455 52 D N 2.402 122.676 120.400 -0.210 0.000 2.372 52 D HA 0.101 4.741 4.640 -0.000 0.000 0.243 52 D C 1.045 177.361 176.300 0.027 0.000 1.121 52 D CA 0.172 54.149 54.000 -0.039 0.000 0.898 52 D CB 1.173 42.041 40.800 0.112 0.000 1.202 52 D HN 0.632 nan 8.370 nan 0.000 0.428 53 K N 2.140 122.577 120.400 0.063 0.000 2.113 53 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 53 K C 1.484 178.277 176.600 0.322 0.000 1.047 53 K CA 1.341 57.741 56.287 0.189 0.000 0.928 53 K CB -0.037 32.511 32.500 0.080 0.000 0.716 53 K HN 0.353 nan 8.250 nan 0.000 0.446 54 E N 1.592 121.922 120.200 0.217 0.000 2.072 54 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 54 E C 1.517 178.204 176.600 0.144 0.000 0.982 54 E CA 1.607 58.121 56.400 0.191 0.000 0.803 54 E CB -0.169 29.618 29.700 0.145 0.000 0.755 54 E HN 0.344 nan 8.360 nan 0.000 0.453 55 D N -0.394 120.090 120.400 0.141 0.000 2.117 55 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 55 D C 1.733 178.123 176.300 0.150 0.000 0.982 55 D CA 0.787 54.860 54.000 0.122 0.000 0.828 55 D CB -0.429 40.443 40.800 0.121 0.000 0.967 55 D HN 0.216 nan 8.370 nan 0.000 0.464 56 F N 1.708 121.673 119.950 0.025 0.000 2.069 56 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 56 F C 2.210 177.983 175.800 -0.044 0.000 1.113 56 F CA 0.901 58.900 58.000 -0.003 0.000 1.214 56 F CB -0.611 38.363 39.000 -0.043 0.000 0.978 56 F HN -0.113 nan 8.300 nan 0.000 0.474 57 L N 0.503 121.677 121.223 -0.081 0.000 2.012 57 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 57 L C 2.322 179.025 176.870 -0.279 0.000 1.073 57 L CA 1.899 56.523 54.840 -0.360 0.000 0.748 57 L CB -0.905 40.973 42.059 -0.302 0.000 0.891 57 L HN 0.262 nan 8.230 nan 0.000 0.431 58 I N -0.897 119.597 120.570 -0.127 0.000 2.151 58 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 58 I C 2.557 178.603 176.117 -0.120 0.000 1.080 58 I CA 1.671 62.914 61.300 -0.094 0.000 1.339 58 I CB -0.337 37.645 38.000 -0.029 0.000 1.039 58 I HN 0.440 nan 8.210 nan 0.000 0.409 59 Q N -0.005 119.725 119.800 -0.116 0.000 2.079 59 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 59 Q C 2.396 178.274 176.000 -0.203 0.000 0.974 59 Q CA 1.135 56.868 55.803 -0.115 0.000 0.840 59 Q CB 0.035 28.777 28.738 0.008 0.000 0.898 59 Q HN 0.429 nan 8.270 nan 0.000 0.430 60 I N 0.803 121.143 120.570 -0.382 0.000 2.118 60 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 60 I C 2.226 178.213 176.117 -0.216 0.000 1.070 60 I CA 1.757 62.734 61.300 -0.539 0.000 1.327 60 I CB -0.809 36.694 38.000 -0.829 0.000 1.034 60 I HN 0.375 nan 8.210 nan 0.000 0.405 61 M N -0.300 119.171 119.600 -0.215 0.000 2.394 61 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 61 M C 2.058 178.310 176.300 -0.081 0.000 1.073 61 M CA 1.264 56.484 55.300 -0.134 0.000 1.111 61 M CB -0.339 32.170 32.600 -0.152 0.000 1.401 61 M HN 0.204 nan 8.290 nan 0.000 0.448 62 A N 0.002 122.772 122.820 -0.083 0.000 2.169 62 A HA 0.340 4.660 4.320 -0.000 0.000 0.212 62 A C 1.599 179.158 177.584 -0.041 0.000 1.153 62 A CA 0.811 52.810 52.037 -0.062 0.000 0.756 62 A CB -0.661 18.297 19.000 -0.070 0.000 0.813 62 A HN 0.606 nan 8.150 nan 0.000 0.471 63 G N 0.276 109.077 108.800 0.002 0.000 2.225 63 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.264 63 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.264 63 G C -0.283 174.624 174.900 0.013 0.000 1.060 63 G CA 0.212 45.355 45.100 0.072 0.000 0.833 63 G HN 0.530 nan 8.290 nan 0.000 0.498 64 E N 0.471 120.621 120.200 -0.083 0.000 2.398 64 E HA 0.254 4.604 4.350 -0.000 0.000 0.263 64 E C 0.532 176.951 176.600 -0.303 0.000 1.046 64 E CA 0.051 56.297 56.400 -0.256 0.000 0.908 64 E CB 0.770 30.195 29.700 -0.459 0.000 0.963 64 E HN 0.448 nan 8.360 nan 0.000 0.431 65 E N 1.082 121.103 120.200 -0.299 0.000 2.277 65 E HA 0.197 4.547 4.350 -0.000 0.000 0.274 65 E C 0.052 176.397 176.600 -0.425 0.000 1.022 65 E CA -0.381 55.901 56.400 -0.196 0.000 0.853 65 E CB 0.439 30.099 29.700 -0.068 0.000 1.086 65 E HN 0.383 nan 8.360 nan 0.000 0.397 66 F N 0.353 120.390 119.950 0.145 0.000 2.654 66 F HA 0.318 4.845 4.527 -0.000 0.000 0.303 66 F C 1.295 177.154 175.800 0.099 0.000 1.099 66 F CA 0.350 58.424 58.000 0.123 0.000 1.270 66 F CB 0.551 39.646 39.000 0.159 0.000 1.024 66 F HN 0.708 nan 8.300 nan 0.000 0.548 67 G N 0.362 109.273 108.800 0.184 0.000 2.445 67 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.212 67 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.212 67 G C -1.284 173.699 174.900 0.138 0.000 1.217 67 G CA -0.648 44.533 45.100 0.135 0.000 1.002 67 G HN 0.076 nan 8.290 nan 0.000 0.574 68 D N 0.941 121.409 120.400 0.113 0.000 2.468 68 D HA 0.474 5.114 4.640 -0.000 0.000 0.218 68 D C 0.528 176.898 176.300 0.117 0.000 1.155 68 D CA -0.079 53.979 54.000 0.098 0.000 0.924 68 D CB 0.576 41.417 40.800 0.069 0.000 1.029 68 D HN 0.450 nan 8.370 nan 0.000 0.515 69 V N 4.115 124.116 119.914 0.145 0.000 2.461 69 V HA 0.109 4.229 4.120 -0.000 0.000 0.275 69 V C 1.573 177.736 176.094 0.115 0.000 1.047 69 V CA -0.226 62.167 62.300 0.156 0.000 0.955 69 V CB 1.513 33.472 31.823 0.226 0.000 0.988 69 V HN 0.522 nan 8.190 nan 0.000 0.471 70 E N 3.554 123.814 120.200 0.099 0.000 2.216 70 E HA 0.403 4.753 4.350 -0.000 0.000 0.192 70 E C 0.519 177.153 176.600 0.058 0.000 0.973 70 E CA 0.841 57.286 56.400 0.075 0.000 0.851 70 E CB 0.524 30.268 29.700 0.075 0.000 0.804 70 E HN 0.884 nan 8.360 nan 0.000 0.477 71 A N 0.135 122.990 122.820 0.059 0.000 2.599 71 A HA 0.505 4.825 4.320 -0.000 0.000 0.294 71 A C -1.559 176.025 177.584 0.001 0.000 1.055 71 A CA -0.745 51.277 52.037 -0.024 0.000 0.683 71 A CB 0.900 19.799 19.000 -0.167 0.000 1.278 71 A HN 0.150 nan 8.150 nan 0.000 0.412 72 I N 1.267 121.824 120.570 -0.022 0.000 2.389 72 I HA 0.383 4.553 4.170 -0.000 0.000 0.288 72 I C -1.293 174.741 176.117 -0.139 0.000 0.999 72 I CA -0.265 61.064 61.300 0.049 0.000 1.129 72 I CB 1.399 39.547 38.000 0.247 0.000 1.288 72 I HN 0.545 nan 8.210 nan 0.000 0.444 73 F N 4.602 124.592 119.950 0.066 0.000 2.375 73 F HA 0.194 4.721 4.527 -0.000 0.000 0.362 73 F C 0.626 176.469 175.800 0.071 0.000 1.129 73 F CA -0.477 57.548 58.000 0.041 0.000 1.154 73 F CB 0.194 39.215 39.000 0.035 0.000 1.205 73 F HN 0.448 nan 8.300 nan 0.000 0.513 74 H N 3.859 122.946 119.070 0.028 0.000 2.821 74 H HA 0.256 4.812 4.556 -0.000 0.000 0.262 74 H C 0.459 175.837 175.328 0.083 0.000 1.402 74 H CA -0.487 55.585 56.048 0.040 0.000 1.293 74 H CB 0.235 29.990 29.762 -0.011 0.000 1.533 74 H HN 0.515 nan 8.280 nan 0.000 0.528 75 E N 2.353 122.545 120.200 -0.014 0.000 2.452 75 E HA 0.126 4.476 4.350 -0.000 0.000 0.197 75 E C 1.028 177.545 176.600 -0.137 0.000 1.022 75 E CA 0.259 56.630 56.400 -0.048 0.000 0.890 75 E CB 0.348 30.058 29.700 0.017 0.000 0.918 75 E HN 0.679 nan 8.360 nan 0.000 0.496 76 G N 1.398 110.093 108.800 -0.175 0.000 2.313 76 G HA2 0.390 4.350 3.960 -0.000 0.000 0.250 76 G HA3 0.390 4.350 3.960 -0.000 0.000 0.250 76 G C -0.242 174.514 174.900 -0.241 0.000 1.281 76 G CA 0.589 45.599 45.100 -0.150 0.000 0.917 76 G HN 0.211 nan 8.290 nan 0.000 0.501 77 A N 1.206 123.951 122.820 -0.125 0.000 2.569 77 A HA 0.457 4.777 4.320 -0.000 0.000 0.292 77 A C -0.389 177.207 177.584 0.019 0.000 1.032 77 A CA -0.383 51.607 52.037 -0.078 0.000 0.669 77 A CB 0.489 19.479 19.000 -0.018 0.000 1.290 77 A HN 1.727 nan 8.150 nan 0.000 0.422 78 C N 2.519 121.846 119.300 0.045 0.000 2.540 78 C HA 0.534 4.994 4.460 -0.000 0.000 0.377 78 C C 1.543 176.632 174.990 0.164 0.000 1.274 78 C CA 0.438 59.539 59.018 0.138 0.000 1.718 78 C CB -1.116 26.751 27.740 0.211 0.000 2.391 78 C HN 1.429 nan 8.230 nan 0.000 0.565 79 S N 3.403 119.134 115.700 0.052 0.000 2.557 79 S HA 0.108 4.578 4.470 -0.000 0.000 0.223 79 S C 0.566 174.918 174.600 -0.414 0.000 0.969 79 S CA 0.022 58.146 58.200 -0.127 0.000 0.927 79 S CB -0.115 63.059 63.200 -0.044 0.000 0.806 79 S HN 0.866 nan 8.310 nan 0.000 0.489 80 S N 2.534 118.091 115.700 -0.239 0.000 2.474 80 S HA 0.283 4.753 4.470 -0.000 0.000 0.276 80 S C 1.330 175.716 174.600 -0.356 0.000 1.227 80 S CA -0.011 58.045 58.200 -0.240 0.000 1.050 80 S CB 0.693 63.844 63.200 -0.083 0.000 0.939 80 S HN 0.538 nan 8.310 nan 0.000 0.490 81 T N 0.952 115.273 114.554 -0.387 0.000 3.118 81 T HA -0.035 4.315 4.350 -0.000 0.000 0.260 81 T C 1.335 175.905 174.700 -0.216 0.000 1.139 81 T CA 1.021 62.945 62.100 -0.294 0.000 1.085 81 T CB -0.567 68.200 68.868 -0.169 0.000 0.934 81 T HN 0.703 nan 8.240 nan 0.000 0.518 82 T N -1.701 112.760 114.554 -0.155 0.000 3.092 82 T HA 0.287 4.637 4.350 -0.000 0.000 0.258 82 T C 0.216 174.842 174.700 -0.124 0.000 1.031 82 T CA -0.490 61.565 62.100 -0.075 0.000 0.925 82 T CB 0.011 68.933 68.868 0.091 0.000 1.036 82 T HN 0.284 nan 8.240 nan 0.000 0.544 83 E N 0.776 120.853 120.200 -0.204 0.000 2.257 83 E HA 0.248 4.598 4.350 -0.000 0.000 0.278 83 E C -0.742 175.713 176.600 -0.241 0.000 1.049 83 E CA -0.637 55.710 56.400 -0.088 0.000 0.876 83 E CB 0.169 29.882 29.700 0.022 0.000 1.035 83 E HN 0.564 nan 8.360 nan 0.000 0.419 84 W N 2.417 123.788 121.300 0.118 0.000 3.005 84 W HA 0.170 4.830 4.660 -0.000 0.000 0.374 84 W C 0.088 176.674 176.519 0.111 0.000 1.076 84 W CA -0.559 56.852 57.345 0.109 0.000 1.794 84 W CB 0.804 30.311 29.460 0.079 0.000 1.113 84 W HN 0.446 nan 8.180 nan 0.000 0.584 85 D N 0.403 120.968 120.400 0.275 0.000 2.383 85 D HA 0.064 4.704 4.640 -0.000 0.000 0.245 85 D C 1.490 177.933 176.300 0.238 0.000 1.263 85 D CA 0.488 54.632 54.000 0.240 0.000 0.936 85 D CB 1.084 42.010 40.800 0.210 0.000 1.053 85 D HN 0.210 nan 8.370 nan 0.000 0.507 86 G N 4.026 112.955 108.800 0.214 0.000 2.422 86 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 86 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 86 G C 1.415 176.404 174.900 0.149 0.000 1.140 86 G CA 0.500 45.705 45.100 0.175 0.000 0.775 86 G HN 0.498 nan 8.290 nan 0.000 0.545 87 K N -0.548 119.946 120.400 0.156 0.000 2.009 87 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 87 K C 2.174 178.870 176.600 0.159 0.000 1.049 87 K CA 1.483 57.855 56.287 0.142 0.000 0.929 87 K CB -0.418 32.164 32.500 0.137 0.000 0.714 87 K HN 0.327 nan 8.250 nan 0.000 0.440 88 Y N 0.967 121.319 120.300 0.086 0.000 2.145 88 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 88 Y C 2.328 178.281 175.900 0.088 0.000 1.145 88 Y CA 2.158 60.308 58.100 0.082 0.000 1.148 88 Y CB -0.392 38.112 38.460 0.075 0.000 0.981 88 Y HN 0.112 nan 8.280 nan 0.000 0.507 89 M N -0.287 119.312 119.600 -0.001 0.000 2.080 89 M HA -0.249 4.231 4.480 -0.000 0.000 0.260 89 M C 1.880 178.130 176.300 -0.083 0.000 1.068 89 M CA 1.979 57.228 55.300 -0.085 0.000 1.109 89 M CB -0.386 32.249 32.600 0.059 0.000 1.342 89 M HN 0.288 nan 8.290 nan 0.000 0.405 90 M N -0.403 119.203 119.600 0.011 0.000 2.229 90 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 90 M C 1.741 178.083 176.300 0.070 0.000 1.063 90 M CA 1.415 56.753 55.300 0.064 0.000 1.114 90 M CB -1.584 31.066 32.600 0.082 0.000 1.387 90 M HN 0.273 nan 8.290 nan 0.000 0.420 91 D N 0.202 120.606 120.400 0.007 0.000 2.084 91 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 91 D C 1.739 178.026 176.300 -0.021 0.000 0.985 91 D CA 1.289 55.295 54.000 0.009 0.000 0.826 91 D CB -0.284 40.534 40.800 0.030 0.000 0.978 91 D HN 0.404 nan 8.370 nan 0.000 0.456 92 N N -0.190 118.388 118.700 -0.204 0.000 2.300 92 N HA -0.088 4.652 4.740 -0.000 0.000 0.179 92 N C 1.319 176.721 175.510 -0.179 0.000 1.016 92 N CA 0.907 53.800 53.050 -0.261 0.000 0.876 92 N CB 0.297 38.325 38.487 -0.764 0.000 0.979 92 N HN -0.025 nan 8.380 nan 0.000 0.432 93 N N -0.929 117.679 118.700 -0.153 0.000 2.324 93 N HA -0.037 4.703 4.740 -0.000 0.000 0.192 93 N C 1.176 176.631 175.510 -0.091 0.000 1.046 93 N CA 0.756 53.742 53.050 -0.106 0.000 0.898 93 N CB -0.887 37.542 38.487 -0.095 0.000 1.079 93 N HN 0.212 nan 8.380 nan 0.000 0.456 94 Y N 1.671 121.867 120.300 -0.173 0.000 2.092 94 Y HA -0.139 4.411 4.550 -0.000 0.000 0.282 94 Y C 2.604 178.386 175.900 -0.197 0.000 1.126 94 Y CA 1.830 59.815 58.100 -0.191 0.000 1.111 94 Y CB -0.536 37.854 38.460 -0.117 0.000 0.987 94 Y HN -0.002 nan 8.280 nan 0.000 0.489 95 Q N -0.413 119.310 119.800 -0.127 0.000 2.061 95 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 95 Q C 2.212 178.079 176.000 -0.223 0.000 0.984 95 Q CA 2.318 57.992 55.803 -0.216 0.000 0.846 95 Q CB -1.103 27.611 28.738 -0.041 0.000 0.902 95 Q HN 0.717 nan 8.270 nan 0.000 0.421 96 Y N -0.110 120.054 120.300 -0.227 0.000 2.097 96 Y HA -0.281 4.269 4.550 -0.000 0.000 0.282 96 Y C 2.426 178.148 175.900 -0.296 0.000 1.152 96 Y CA 2.096 60.080 58.100 -0.193 0.000 1.136 96 Y CB -0.291 38.110 38.460 -0.098 0.000 0.975 96 Y HN 0.127 nan 8.280 nan 0.000 0.498 97 S N 0.069 115.669 115.700 -0.167 0.000 2.370 97 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 97 S C 1.879 176.155 174.600 -0.541 0.000 1.033 97 S CA 1.526 59.412 58.200 -0.522 0.000 1.011 97 S CB -0.275 62.110 63.200 -1.358 0.000 0.852 97 S HN 0.402 nan 8.310 nan 0.000 0.457 98 K N 0.560 120.663 120.400 -0.495 0.000 2.063 98 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 98 K C 2.236 178.750 176.600 -0.143 0.000 1.048 98 K CA 1.306 57.425 56.287 -0.281 0.000 0.928 98 K CB -0.168 32.004 32.500 -0.547 0.000 0.713 98 K HN 0.185 nan 8.250 nan 0.000 0.442 99 E N 0.875 120.934 120.200 -0.235 0.000 2.047 99 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 99 E C 1.824 178.296 176.600 -0.212 0.000 0.987 99 E CA 0.797 57.070 56.400 -0.211 0.000 0.799 99 E CB -0.102 29.393 29.700 -0.341 0.000 0.752 99 E HN 0.022 nan 8.360 nan 0.000 0.449 100 L N 0.092 121.126 121.223 -0.316 0.000 2.012 100 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 100 L C 2.304 178.918 176.870 -0.427 0.000 1.073 100 L CA 1.415 56.078 54.840 -0.296 0.000 0.748 100 L CB -1.006 40.907 42.059 -0.244 0.000 0.891 100 L HN 0.284 nan 8.230 nan 0.000 0.431 101 L N -1.103 119.694 121.223 -0.710 0.000 2.013 101 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 101 L C 2.615 179.187 176.870 -0.497 0.000 1.073 101 L CA 1.941 56.217 54.840 -0.940 0.000 0.753 101 L CB -0.949 40.747 42.059 -0.604 0.000 0.890 101 L HN 0.392 nan 8.230 nan 0.000 0.432 102 H N -1.969 116.975 119.070 -0.210 0.000 2.353 102 H HA -0.208 4.348 4.556 -0.000 0.000 0.300 102 H C 2.121 177.394 175.328 -0.091 0.000 1.090 102 H CA 2.128 58.106 56.048 -0.117 0.000 1.327 102 H CB -0.507 29.206 29.762 -0.083 0.000 1.383 102 H HN 0.535 nan 8.280 nan 0.000 0.508 103 Y N 1.008 121.259 120.300 -0.082 0.000 2.128 103 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 103 Y C 2.771 178.631 175.900 -0.066 0.000 1.154 103 Y CA 1.627 59.679 58.100 -0.080 0.000 1.149 103 Y CB -0.627 37.768 38.460 -0.109 0.000 0.976 103 Y HN 0.128 nan 8.280 nan 0.000 0.505 104 C N -0.599 118.726 119.300 0.042 0.000 2.453 104 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 104 C C 2.650 177.592 174.990 -0.079 0.000 1.262 104 C CA 0.736 59.756 59.018 0.003 0.000 1.718 104 C CB -1.503 26.252 27.740 0.026 0.000 2.031 104 C HN 0.601 nan 8.230 nan 0.000 0.480 105 L N 1.069 122.222 121.223 -0.118 0.000 2.042 105 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 105 L C 2.479 179.297 176.870 -0.086 0.000 1.076 105 L CA 1.845 56.625 54.840 -0.101 0.000 0.749 105 L CB -1.026 40.953 42.059 -0.132 0.000 0.893 105 L HN 0.430 nan 8.230 nan 0.000 0.432 106 E N -0.943 119.193 120.200 -0.107 0.000 2.204 106 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 106 E C 1.723 178.238 176.600 -0.142 0.000 0.989 106 E CA 0.704 57.034 56.400 -0.117 0.000 0.824 106 E CB 0.147 29.764 29.700 -0.139 0.000 0.756 106 E HN 0.395 nan 8.360 nan 0.000 0.477 107 R N 0.042 120.433 120.500 -0.181 0.000 2.432 107 R HA 0.121 4.461 4.340 -0.000 0.000 0.260 107 R C -0.356 175.899 176.300 -0.075 0.000 0.935 107 R CA 0.106 56.114 56.100 -0.154 0.000 1.080 107 R CB 0.471 30.628 30.300 -0.239 0.000 1.155 107 R HN 0.107 nan 8.270 nan 0.000 0.531 108 E N 0.768 120.934 120.200 -0.058 0.000 2.360 108 E HA -0.231 4.119 4.350 -0.000 0.000 0.238 108 E C -0.757 175.847 176.600 0.007 0.000 1.186 108 E CA 0.479 56.866 56.400 -0.022 0.000 0.719 108 E CB -1.306 28.382 29.700 -0.019 0.000 1.236 108 E HN 0.431 nan 8.360 nan 0.000 0.386 109 I N 1.042 121.625 120.570 0.022 0.000 2.325 109 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 109 I C -1.977 174.199 176.117 0.098 0.000 1.019 109 I CA -2.221 59.120 61.300 0.069 0.000 1.302 109 I CB 0.646 38.717 38.000 0.118 0.000 1.401 109 I HN -0.221 nan 8.210 nan 0.000 0.485 110 P HA -0.091 nan 4.420 nan 0.000 0.260 110 P C -0.922 176.452 177.300 0.123 0.000 1.172 110 P CA 0.393 63.538 63.100 0.075 0.000 0.760 110 P CB 0.122 31.829 31.700 0.011 0.000 0.773 111 F N 5.591 125.534 119.950 -0.012 0.000 2.460 111 F HA 0.498 5.025 4.527 -0.000 0.000 0.341 111 F C -1.451 174.377 175.800 0.048 0.000 1.130 111 F CA -0.899 57.120 58.000 0.032 0.000 0.962 111 F CB 0.761 39.816 39.000 0.092 0.000 1.171 111 F HN 0.000 nan 8.300 nan 0.000 0.436 112 L N 8.521 129.477 121.223 -0.445 0.000 2.343 112 L HA 0.450 4.790 4.340 -0.000 0.000 0.278 112 L C -0.963 175.699 176.870 -0.347 0.000 0.996 112 L CA -0.754 53.863 54.840 -0.371 0.000 0.831 112 L CB 1.171 43.091 42.059 -0.230 0.000 1.232 112 L HN 0.613 nan 8.230 nan 0.000 0.413 113 Y N 1.634 121.671 120.300 -0.438 0.000 2.633 113 Y HA 0.951 5.501 4.550 -0.000 0.000 0.339 113 Y C -0.438 175.372 175.900 -0.150 0.000 1.045 113 Y CA -1.754 56.163 58.100 -0.305 0.000 1.098 113 Y CB 1.531 39.803 38.460 -0.314 0.000 1.296 113 Y HN 0.532 nan 8.280 nan 0.000 0.494 114 A N 2.058 124.914 122.820 0.061 0.000 2.252 114 A HA 0.577 4.897 4.320 -0.000 0.000 0.309 114 A C 0.089 177.692 177.584 0.032 0.000 1.285 114 A CA -0.135 51.854 52.037 -0.080 0.000 0.900 114 A CB 0.364 19.442 19.000 0.131 0.000 1.157 114 A HN 0.871 nan 8.150 nan 0.000 0.536 115 S N 1.769 117.353 115.700 -0.195 0.000 2.521 115 S HA 0.802 5.272 4.470 -0.000 0.000 0.278 115 S C 0.278 174.829 174.600 -0.082 0.000 1.140 115 S CA 0.233 58.405 58.200 -0.048 0.000 1.028 115 S CB 0.974 64.121 63.200 -0.088 0.000 1.203 115 S HN 1.575 nan 8.310 nan 0.000 0.491 116 S N -1.370 114.281 115.700 -0.081 0.000 2.542 116 S HA 0.579 5.049 4.470 -0.000 0.000 0.276 116 S C 0.104 174.619 174.600 -0.143 0.000 1.148 116 S CA 0.013 58.195 58.200 -0.030 0.000 0.886 116 S CB 0.920 64.198 63.200 0.130 0.000 1.109 116 S HN 1.103 nan 8.310 nan 0.000 0.458 117 A N 3.048 125.721 122.820 -0.245 0.000 2.172 117 A HA 0.318 4.638 4.320 -0.000 0.000 0.216 117 A C 2.084 179.626 177.584 -0.069 0.000 1.154 117 A CA 1.533 53.350 52.037 -0.367 0.000 0.701 117 A CB -0.955 17.314 19.000 -1.218 0.000 0.789 117 A HN 1.406 nan 8.150 nan 0.000 0.465 118 A N 0.140 122.956 122.820 -0.007 0.000 2.070 118 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 118 A C 2.324 179.924 177.584 0.026 0.000 1.159 118 A CA 2.163 54.251 52.037 0.086 0.000 0.656 118 A CB -1.294 17.848 19.000 0.236 0.000 0.800 118 A HN 0.780 nan 8.150 nan 0.000 0.453 119 T N -3.501 110.997 114.554 -0.093 0.000 2.881 119 T HA -0.205 4.144 4.350 -0.000 0.000 0.270 119 T C 1.627 176.213 174.700 -0.191 0.000 1.068 119 T CA 1.548 63.553 62.100 -0.159 0.000 1.131 119 T CB -0.674 68.069 68.868 -0.209 0.000 0.871 119 T HN 0.581 nan 8.240 nan 0.000 0.479 120 Y N 2.021 122.342 120.300 0.035 0.000 2.337 120 Y HA 0.294 4.844 4.550 -0.000 0.000 0.293 120 Y C 2.071 177.977 175.900 0.009 0.000 1.123 120 Y CA 0.131 58.251 58.100 0.033 0.000 1.201 120 Y CB -0.598 37.937 38.460 0.124 0.000 1.011 120 Y HN 0.402 nan 8.280 nan 0.000 0.545 121 G N 0.906 109.815 108.800 0.181 0.000 2.370 121 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.293 121 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.293 121 G C 0.511 175.487 174.900 0.126 0.000 0.992 121 G CA 0.481 45.655 45.100 0.123 0.000 1.247 121 G HN 1.076 nan 8.290 nan 0.000 0.505 122 G N -0.485 108.420 108.800 0.175 0.000 3.038 122 G HA2 0.265 4.225 3.960 -0.000 0.000 0.241 122 G HA3 0.265 4.225 3.960 -0.000 0.000 0.241 122 G C 0.020 174.989 174.900 0.115 0.000 0.968 122 G CA 0.834 46.030 45.100 0.160 0.000 0.949 122 G HN 2.430 nan 8.290 nan 0.000 0.394 123 R N -0.843 119.740 120.500 0.137 0.000 2.728 123 R HA 0.785 5.125 4.340 -0.000 0.000 0.274 123 R C 0.549 176.938 176.300 0.148 0.000 1.030 123 R CA -0.299 55.811 56.100 0.017 0.000 0.876 123 R CB 0.469 30.654 30.300 -0.191 0.000 1.259 123 R HN 0.713 nan 8.270 nan 0.000 0.468 124 T N -2.600 111.984 114.554 0.051 0.000 3.044 124 T HA 0.259 4.609 4.350 -0.000 0.000 0.260 124 T C 0.301 175.033 174.700 0.054 0.000 1.019 124 T CA 0.455 62.561 62.100 0.010 0.000 0.921 124 T CB -0.216 68.559 68.868 -0.156 0.000 1.053 124 T HN 0.791 nan 8.240 nan 0.000 0.533 125 S N -0.249 115.518 115.700 0.111 0.000 2.683 125 S HA 0.469 4.939 4.470 -0.000 0.000 0.269 125 S C -1.805 172.747 174.600 -0.081 0.000 1.165 125 S CA -0.581 57.733 58.200 0.190 0.000 0.840 125 S CB 0.453 63.693 63.200 0.066 0.000 1.169 125 S HN 0.041 nan 8.310 nan 0.000 0.490 126 D N -0.014 120.375 120.400 -0.018 0.000 2.737 126 D HA -0.127 4.513 4.640 -0.000 0.000 0.238 126 D C -1.085 174.922 176.300 -0.489 0.000 1.157 126 D CA 0.857 54.699 54.000 -0.264 0.000 0.694 126 D CB -1.716 38.908 40.800 -0.293 0.000 1.021 126 D HN 0.466 nan 8.370 nan 0.000 0.420 127 F N 0.573 120.299 119.950 -0.373 0.000 2.652 127 F HA 0.325 4.851 4.527 -0.000 0.000 0.352 127 F C 1.227 176.743 175.800 -0.474 0.000 1.259 127 F CA -0.239 57.319 58.000 -0.736 0.000 1.249 127 F CB -0.012 38.588 39.000 -0.666 0.000 1.628 127 F HN -0.002 nan 8.300 nan 0.000 0.654 128 I N 1.036 121.463 120.570 -0.237 0.000 2.493 128 I HA 0.244 4.414 4.170 -0.000 0.000 0.298 128 I C 0.064 176.370 176.117 0.315 0.000 0.998 128 I CA -1.018 60.248 61.300 -0.057 0.000 1.137 128 I CB 1.665 39.414 38.000 -0.419 0.000 1.310 128 I HN 0.163 nan 8.210 nan 0.000 0.445 129 E N 3.939 124.303 120.200 0.272 0.000 1.999 129 E HA 0.198 4.548 4.350 -0.000 0.000 0.296 129 E C -0.519 176.184 176.600 0.172 0.000 1.187 129 E CA -0.044 56.488 56.400 0.219 0.000 1.229 129 E CB 0.064 29.806 29.700 0.071 0.000 1.131 129 E HN 0.412 nan 8.360 nan 0.000 0.478 130 S N 0.516 116.390 115.700 0.290 0.000 2.537 130 S HA 0.242 4.712 4.470 -0.000 0.000 0.271 130 S C 0.512 175.253 174.600 0.236 0.000 1.148 130 S CA -0.888 57.461 58.200 0.249 0.000 0.868 130 S CB 1.204 64.590 63.200 0.310 0.000 1.115 130 S HN 0.329 nan 8.310 nan 0.000 0.461 131 R N 1.696 122.272 120.500 0.127 0.000 2.117 131 R HA -0.126 4.214 4.340 -0.000 0.000 0.243 131 R C 1.051 177.372 176.300 0.034 0.000 1.143 131 R CA 2.480 58.663 56.100 0.138 0.000 0.968 131 R CB -0.704 29.669 30.300 0.121 0.000 0.863 131 R HN 0.814 nan 8.270 nan 0.000 0.444 132 E N -0.891 119.231 120.200 -0.131 0.000 2.209 132 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 132 E C 1.303 177.678 176.600 -0.375 0.000 0.993 132 E CA 1.535 57.726 56.400 -0.349 0.000 0.819 132 E CB -0.271 29.040 29.700 -0.649 0.000 0.745 132 E HN 0.553 nan 8.360 nan 0.000 0.477 133 Y N 0.317 120.658 120.300 0.068 0.000 2.457 133 Y HA 0.238 4.788 4.550 -0.000 0.000 0.263 133 Y C 0.043 176.004 175.900 0.102 0.000 1.164 133 Y CA -0.214 57.938 58.100 0.085 0.000 1.274 133 Y CB 0.360 38.914 38.460 0.156 0.000 1.097 133 Y HN -0.116 nan 8.280 nan 0.000 0.523 134 E N 1.485 121.750 120.200 0.108 0.000 2.166 134 E HA 0.399 4.749 4.350 -0.000 0.000 0.275 134 E C -0.417 176.045 176.600 -0.230 0.000 0.941 134 E CA -0.698 55.671 56.400 -0.051 0.000 0.784 134 E CB 1.444 31.133 29.700 -0.018 0.000 1.115 134 E HN -0.024 nan 8.360 nan 0.000 0.399 135 K N 3.504 123.773 120.400 -0.217 0.000 3.009 135 K HA 0.147 4.467 4.320 -0.000 0.000 0.228 135 K C -2.801 173.734 176.600 -0.109 0.000 1.307 135 K CA -1.222 54.939 56.287 -0.210 0.000 0.882 135 K CB 0.625 33.061 32.500 -0.107 0.000 1.275 135 K HN 0.276 nan 8.250 nan 0.000 0.551 136 P HA -0.029 nan 4.420 nan 0.000 0.268 136 P C 0.257 177.593 177.300 0.060 0.000 1.208 136 P CA 0.012 63.112 63.100 -0.000 0.000 0.777 136 P CB 0.798 32.515 31.700 0.029 0.000 0.875 137 L N 0.468 121.759 121.223 0.114 0.000 2.640 137 L HA 0.129 4.469 4.340 -0.000 0.000 0.230 137 L C 0.634 177.658 176.870 0.257 0.000 1.123 137 L CA 0.271 55.208 54.840 0.163 0.000 0.900 137 L CB -0.502 41.660 42.059 0.171 0.000 1.146 137 L HN 0.519 nan 8.230 nan 0.000 0.484 138 N N -3.700 115.129 118.700 0.216 0.000 2.708 138 N HA 0.085 4.825 4.740 -0.000 0.000 0.257 138 N C -0.049 175.483 175.510 0.036 0.000 1.373 138 N CA -0.735 52.415 53.050 0.167 0.000 0.843 138 N CB 1.384 39.857 38.487 -0.024 0.000 1.503 138 N HN -0.303 nan 8.380 nan 0.000 0.504 139 V N 0.202 120.012 119.914 -0.173 0.000 2.626 139 V HA -0.081 4.039 4.120 -0.000 0.000 0.252 139 V C 1.590 177.696 176.094 0.020 0.000 1.067 139 V CA 1.690 63.997 62.300 0.012 0.000 1.081 139 V CB -1.055 30.801 31.823 0.055 0.000 0.686 139 V HN 0.633 nan 8.190 nan 0.000 0.468 140 F N 1.952 121.794 119.950 -0.180 0.000 2.069 140 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 140 F C 2.150 177.946 175.800 -0.006 0.000 1.113 140 F CA 2.205 60.148 58.000 -0.094 0.000 1.214 140 F CB -1.127 37.797 39.000 -0.126 0.000 0.978 140 F HN 0.176 nan 8.300 nan 0.000 0.474 141 G N -1.213 107.510 108.800 -0.128 0.000 2.442 141 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.219 141 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.219 141 G C 1.590 176.440 174.900 -0.085 0.000 1.141 141 G CA 0.972 45.976 45.100 -0.160 0.000 0.763 141 G HN 0.528 nan 8.290 nan 0.000 0.554 142 Y N 2.729 122.978 120.300 -0.084 0.000 2.181 142 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 142 Y C 3.149 179.043 175.900 -0.010 0.000 1.146 142 Y CA 1.733 59.837 58.100 0.008 0.000 1.164 142 Y CB -0.366 38.103 38.460 0.016 0.000 0.982 142 Y HN 0.322 nan 8.280 nan 0.000 0.515 143 S N -0.571 115.047 115.700 -0.137 0.000 2.399 143 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 143 S C 1.922 176.419 174.600 -0.172 0.000 1.022 143 S CA 0.998 59.087 58.200 -0.185 0.000 0.983 143 S CB -0.269 62.861 63.200 -0.117 0.000 0.803 143 S HN 0.319 nan 8.310 nan 0.000 0.480 144 K N 0.732 120.976 120.400 -0.261 0.000 2.044 144 K HA 0.132 4.452 4.320 -0.000 0.000 0.204 144 K C 1.785 178.357 176.600 -0.047 0.000 1.049 144 K CA 0.910 57.101 56.287 -0.160 0.000 0.945 144 K CB -0.867 31.448 32.500 -0.307 0.000 0.724 144 K HN 0.512 nan 8.250 nan 0.000 0.440 145 F N 2.239 122.049 119.950 -0.234 0.000 2.065 145 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 145 F C 2.069 177.742 175.800 -0.212 0.000 1.112 145 F CA 1.228 59.096 58.000 -0.219 0.000 1.212 145 F CB -0.563 38.302 39.000 -0.226 0.000 0.975 145 F HN -0.076 nan 8.300 nan 0.000 0.476 146 L N -0.530 120.353 121.223 -0.568 0.000 2.131 146 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 146 L C 2.185 178.987 176.870 -0.115 0.000 1.092 146 L CA 1.603 56.060 54.840 -0.639 0.000 0.759 146 L CB -1.213 40.325 42.059 -0.869 0.000 0.903 146 L HN 0.301 nan 8.230 nan 0.000 0.435 147 F N 0.277 120.201 119.950 -0.044 0.000 2.146 147 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 147 F C 2.187 177.945 175.800 -0.071 0.000 1.096 147 F CA 1.623 59.640 58.000 0.029 0.000 1.275 147 F CB -0.388 38.566 39.000 -0.077 0.000 1.008 147 F HN 0.177 nan 8.300 nan 0.000 0.480 148 D N 0.287 120.576 120.400 -0.186 0.000 2.123 148 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 148 D C 2.190 178.296 176.300 -0.324 0.000 0.992 148 D CA 1.270 55.135 54.000 -0.225 0.000 0.833 148 D CB -0.343 40.380 40.800 -0.130 0.000 0.954 148 D HN 0.331 nan 8.370 nan 0.000 0.455 149 E N -0.194 119.749 120.200 -0.428 0.000 2.110 149 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 149 E C 2.058 178.509 176.600 -0.248 0.000 0.988 149 E CA 0.511 56.678 56.400 -0.388 0.000 0.804 149 E CB -0.383 28.980 29.700 -0.560 0.000 0.745 149 E HN 0.459 nan 8.360 nan 0.000 0.458 150 Y N 1.127 121.226 120.300 -0.336 0.000 2.163 150 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 150 Y C 2.347 178.002 175.900 -0.408 0.000 1.136 150 Y CA 1.185 59.103 58.100 -0.304 0.000 1.147 150 Y CB -0.256 38.045 38.460 -0.265 0.000 0.987 150 Y HN -0.200 nan 8.280 nan 0.000 0.509 151 V N 0.920 120.542 119.914 -0.488 0.000 2.332 151 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 151 V C 2.408 178.315 176.094 -0.311 0.000 1.055 151 V CA 2.311 64.344 62.300 -0.446 0.000 1.038 151 V CB -0.588 30.988 31.823 -0.411 0.000 0.651 151 V HN 0.378 nan 8.190 nan 0.000 0.450 152 R N -0.461 119.875 120.500 -0.273 0.000 2.105 152 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 152 R C 2.369 178.542 176.300 -0.212 0.000 1.135 152 R CA 1.707 57.683 56.100 -0.206 0.000 0.967 152 R CB -0.323 29.872 30.300 -0.174 0.000 0.861 152 R HN 0.626 nan 8.270 nan 0.000 0.442 153 Q N -0.117 119.515 119.800 -0.281 0.000 2.167 153 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 153 Q C 1.997 177.830 176.000 -0.279 0.000 0.970 153 Q CA 0.904 56.540 55.803 -0.280 0.000 0.855 153 Q CB 0.143 28.667 28.738 -0.356 0.000 0.911 153 Q HN 0.275 nan 8.270 nan 0.000 0.438 154 I N 0.216 120.580 120.570 -0.343 0.000 2.480 154 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 154 I C 2.142 178.152 176.117 -0.178 0.000 1.124 154 I CA 0.859 61.988 61.300 -0.285 0.000 1.444 154 I CB -0.815 36.974 38.000 -0.351 0.000 1.098 154 I HN 0.276 nan 8.210 nan 0.000 0.428 155 L N 1.160 122.288 121.223 -0.158 0.000 2.010 155 L HA -0.231 4.109 4.340 -0.000 0.000 0.219 155 L C -0.094 176.733 176.870 -0.071 0.000 1.077 155 L CA 2.172 56.953 54.840 -0.097 0.000 0.773 155 L CB -2.028 39.977 42.059 -0.089 0.000 0.892 155 L HN 0.186 nan 8.230 nan 0.000 0.436 156 P HA -0.177 nan 4.420 nan 0.000 0.219 156 P C 1.168 178.440 177.300 -0.047 0.000 1.146 156 P CA 1.227 64.295 63.100 -0.052 0.000 0.808 156 P CB 0.124 31.790 31.700 -0.056 0.000 0.779 157 E N -0.993 119.170 120.200 -0.062 0.000 2.415 157 E HA 0.237 4.587 4.350 -0.000 0.000 0.197 157 E C 0.542 177.112 176.600 -0.049 0.000 1.007 157 E CA -0.187 56.180 56.400 -0.054 0.000 0.890 157 E CB -0.530 29.132 29.700 -0.063 0.000 0.891 157 E HN 0.043 nan 8.360 nan 0.000 0.496 158 A N 0.972 123.760 122.820 -0.054 0.000 2.540 158 A HA 0.051 4.371 4.320 -0.000 0.000 0.239 158 A C 0.546 178.115 177.584 -0.024 0.000 1.061 158 A CA 0.053 52.062 52.037 -0.045 0.000 0.758 158 A CB 0.105 19.079 19.000 -0.043 0.000 0.991 158 A HN 0.185 nan 8.150 nan 0.000 0.502 159 N N 0.250 118.936 118.700 -0.023 0.000 2.214 159 N HA 0.107 4.847 4.740 -0.000 0.000 0.214 159 N C -0.442 175.067 175.510 -0.003 0.000 1.132 159 N CA 0.778 53.821 53.050 -0.013 0.000 0.856 159 N CB 0.291 38.767 38.487 -0.017 0.000 1.020 159 N HN 0.754 nan 8.380 nan 0.000 0.509 160 S N -1.289 114.413 115.700 0.004 0.000 2.625 160 S HA 0.237 4.707 4.470 -0.000 0.000 0.271 160 S C -0.699 173.927 174.600 0.044 0.000 1.161 160 S CA -0.918 57.294 58.200 0.021 0.000 0.820 160 S CB 2.273 65.484 63.200 0.018 0.000 1.137 160 S HN 0.081 nan 8.310 nan 0.000 0.470 161 Q N 0.351 120.187 119.800 0.060 0.000 2.300 161 Q HA 0.379 4.719 4.340 -0.000 0.000 0.280 161 Q C -1.229 174.844 176.000 0.121 0.000 1.033 161 Q CA 0.333 56.187 55.803 0.085 0.000 0.903 161 Q CB 0.154 28.941 28.738 0.082 0.000 1.195 161 Q HN 0.650 nan 8.270 nan 0.000 0.386 162 I N 4.533 125.177 120.570 0.124 0.000 2.468 162 I HA 0.361 4.531 4.170 -0.000 0.000 0.285 162 I C -1.155 175.009 176.117 0.079 0.000 1.039 162 I CA -0.877 60.532 61.300 0.183 0.000 1.074 162 I CB 2.019 40.126 38.000 0.179 0.000 1.228 162 I HN 0.342 nan 8.210 nan 0.000 0.436 163 V N 4.277 124.162 119.914 -0.048 0.000 2.638 163 V HA 0.739 4.859 4.120 -0.000 0.000 0.306 163 V C 0.143 175.714 176.094 -0.871 0.000 1.052 163 V CA -0.568 61.496 62.300 -0.394 0.000 0.885 163 V CB 2.071 33.545 31.823 -0.582 0.000 0.999 163 V HN 0.857 nan 8.190 nan 0.000 0.424 164 G N 2.670 110.816 108.800 -1.091 0.000 2.478 164 G HA2 0.691 4.651 3.960 -0.000 0.000 0.317 164 G HA3 0.691 4.651 3.960 -0.000 0.000 0.317 164 G C -1.207 173.006 174.900 -1.144 0.000 1.259 164 G CA -0.400 43.694 45.100 -1.677 0.000 0.933 164 G HN 0.447 nan 8.290 nan 0.000 0.478 165 F N 1.341 120.851 119.950 -0.734 0.000 2.391 165 F HA 0.405 4.932 4.527 -0.000 0.000 0.359 165 F C 1.138 176.512 175.800 -0.710 0.000 1.122 165 F CA -0.778 56.849 58.000 -0.620 0.000 1.120 165 F CB 1.864 40.471 39.000 -0.654 0.000 1.142 165 F HN 0.262 nan 8.300 nan 0.000 0.483 166 R N 4.961 125.367 120.500 -0.156 0.000 2.891 166 R HA 0.201 4.541 4.340 -0.000 0.000 0.248 166 R C -0.913 175.423 176.300 0.061 0.000 1.439 166 R CA -0.307 55.731 56.100 -0.103 0.000 1.288 166 R CB -0.178 30.136 30.300 0.022 0.000 1.212 166 R HN 0.605 nan 8.270 nan 0.000 0.605 167 Y N 2.382 122.751 120.300 0.114 0.000 2.511 167 Y HA -0.069 4.481 4.550 -0.000 0.000 0.332 167 Y C 0.831 176.778 175.900 0.077 0.000 1.177 167 Y CA -0.396 57.783 58.100 0.132 0.000 1.422 167 Y CB 0.506 38.999 38.460 0.056 0.000 1.271 167 Y HN 0.369 nan 8.280 nan 0.000 0.550 168 F N 0.537 120.568 119.950 0.135 0.000 2.558 168 F HA 0.137 4.664 4.527 -0.000 0.000 0.172 168 F C 0.553 176.358 175.800 0.008 0.000 0.933 168 F CA -0.645 57.365 58.000 0.016 0.000 0.974 168 F CB -0.031 38.896 39.000 -0.122 0.000 2.263 168 F HN 0.335 nan 8.300 nan 0.000 0.690 169 N N 0.305 119.083 118.700 0.129 0.000 2.602 169 N HA 0.280 5.020 4.740 -0.000 0.000 0.238 169 N C -1.314 174.340 175.510 0.240 0.000 1.084 169 N CA -0.073 53.027 53.050 0.084 0.000 0.952 169 N CB 0.702 39.087 38.487 -0.170 0.000 1.244 169 N HN 0.019 nan 8.380 nan 0.000 0.512 170 V N 3.124 123.158 119.914 0.199 0.000 2.649 170 V HA 0.324 4.444 4.120 -0.000 0.000 0.292 170 V C -0.197 176.104 176.094 0.345 0.000 1.055 170 V CA -0.245 62.146 62.300 0.152 0.000 1.023 170 V CB -0.271 31.505 31.823 -0.078 0.000 0.992 170 V HN 0.546 nan 8.190 nan 0.000 0.480 171 Y N 1.506 121.876 120.300 0.117 0.000 2.571 171 Y HA 0.949 5.499 4.550 -0.000 0.000 0.341 171 Y C -0.095 175.645 175.900 -0.266 0.000 1.076 171 Y CA -0.246 57.859 58.100 0.007 0.000 1.029 171 Y CB 1.836 40.337 38.460 0.068 0.000 1.308 171 Y HN 1.091 nan 8.280 nan 0.000 0.461 172 G N 0.793 109.129 108.800 -0.773 0.000 2.340 172 G HA2 0.251 4.211 3.960 -0.000 0.000 0.282 172 G HA3 0.251 4.211 3.960 -0.000 0.000 0.282 172 G C -3.491 170.694 174.900 -1.192 0.000 1.312 172 G CA -1.227 42.949 45.100 -1.539 0.000 0.942 172 G HN 0.529 nan 8.290 nan 0.000 0.495 173 P HA 0.383 nan 4.420 nan 0.000 0.264 173 P C 0.219 177.307 177.300 -0.353 0.000 1.183 173 P CA 0.645 63.233 63.100 -0.853 0.000 0.763 173 P CB 0.217 30.908 31.700 -1.681 0.000 0.807 174 R N 0.923 121.331 120.500 -0.153 0.000 3.415 174 R HA -0.123 4.217 4.340 -0.000 0.000 0.308 174 R C 0.241 176.577 176.300 0.059 0.000 1.126 174 R CA 0.706 56.843 56.100 0.062 0.000 0.797 174 R CB -2.328 28.005 30.300 0.056 0.000 1.462 174 R HN 0.674 nan 8.270 nan 0.000 0.454 175 E N -1.542 118.428 120.200 -0.384 0.000 2.630 175 E HA 0.166 4.516 4.350 -0.000 0.000 0.218 175 E C 1.462 177.469 176.600 -0.990 0.000 0.977 175 E CA 0.231 56.101 56.400 -0.883 0.000 1.038 175 E CB 0.697 29.433 29.700 -1.606 0.000 1.051 175 E HN 0.261 nan 8.360 nan 0.000 0.487 176 G N 2.198 110.609 108.800 -0.649 0.000 2.499 176 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.221 176 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.221 176 G C 1.485 176.169 174.900 -0.360 0.000 1.109 176 G CA 1.334 46.059 45.100 -0.625 0.000 0.749 176 G HN 0.580 nan 8.290 nan 0.000 0.568 177 H N -0.173 118.754 119.070 -0.237 0.000 2.548 177 H HA 0.223 4.779 4.556 -0.000 0.000 0.268 177 H C 1.614 176.867 175.328 -0.125 0.000 0.975 177 H CA 0.709 56.685 56.048 -0.121 0.000 1.195 177 H CB -0.088 29.629 29.762 -0.075 0.000 1.397 177 H HN 0.278 nan 8.280 nan 0.000 0.572 178 K N 1.227 121.165 120.400 -0.770 0.000 2.525 178 K HA 0.057 4.377 4.320 -0.000 0.000 0.192 178 K C 1.269 177.747 176.600 -0.205 0.000 1.029 178 K CA 0.341 56.332 56.287 -0.493 0.000 1.029 178 K CB 0.206 32.350 32.500 -0.594 0.000 0.814 178 K HN 0.484 nan 8.250 nan 0.000 0.503 179 G N 1.743 110.465 108.800 -0.129 0.000 2.685 179 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.329 179 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.329 179 G C 0.929 175.934 174.900 0.174 0.000 1.271 179 G CA 1.141 46.268 45.100 0.046 0.000 1.003 179 G HN 0.409 nan 8.290 nan 0.000 0.549 180 S N -0.384 115.407 115.700 0.152 0.000 2.561 180 S HA 0.184 4.654 4.470 -0.000 0.000 0.225 180 S C 1.930 176.634 174.600 0.174 0.000 0.977 180 S CA 1.752 60.061 58.200 0.181 0.000 0.926 180 S CB 0.049 63.287 63.200 0.064 0.000 0.769 180 S HN 0.431 nan 8.310 nan 0.000 0.533 181 M N 1.533 121.174 119.600 0.068 0.000 2.495 181 M HA 0.434 4.914 4.480 -0.000 0.000 0.237 181 M C 0.896 177.159 176.300 -0.063 0.000 1.131 181 M CA -0.302 55.000 55.300 0.003 0.000 1.032 181 M CB -0.908 31.652 32.600 -0.067 0.000 1.513 181 M HN 0.452 nan 8.290 nan 0.000 0.488 182 A N 1.208 123.960 122.820 -0.113 0.000 2.332 182 A HA 0.387 4.707 4.320 -0.000 0.000 0.258 182 A C 0.838 178.296 177.584 -0.210 0.000 1.087 182 A CA -0.271 51.544 52.037 -0.371 0.000 0.802 182 A CB 0.182 18.788 19.000 -0.657 0.000 1.042 182 A HN 0.511 nan 8.150 nan 0.000 0.489 183 S N 0.648 116.249 115.700 -0.165 0.000 2.566 183 S HA 0.106 4.576 4.470 -0.000 0.000 0.280 183 S C 1.084 175.751 174.600 0.113 0.000 1.343 183 S CA -0.027 58.213 58.200 0.067 0.000 1.036 183 S CB 0.472 63.772 63.200 0.168 0.000 0.866 183 S HN 0.858 nan 8.310 nan 0.000 0.526 184 V N 3.065 123.112 119.914 0.220 0.000 2.407 184 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 184 V C 2.974 179.125 176.094 0.096 0.000 1.055 184 V CA 2.207 64.641 62.300 0.223 0.000 1.049 184 V CB -1.966 30.025 31.823 0.279 0.000 0.662 184 V HN 1.041 nan 8.190 nan 0.000 0.455 185 A N 0.009 122.850 122.820 0.036 0.000 1.884 185 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 185 A C 2.125 179.710 177.584 0.001 0.000 1.197 185 A CA 2.437 54.476 52.037 0.005 0.000 0.637 185 A CB -0.897 18.163 19.000 0.100 0.000 0.827 185 A HN 0.526 nan 8.150 nan 0.000 0.450 186 F N 0.300 120.217 119.950 -0.055 0.000 2.091 186 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 186 F C 2.292 177.986 175.800 -0.176 0.000 1.103 186 F CA 2.520 60.420 58.000 -0.167 0.000 1.228 186 F CB -0.606 38.281 39.000 -0.188 0.000 0.984 186 F HN 0.462 nan 8.300 nan 0.000 0.477 187 H N -0.333 118.759 119.070 0.036 0.000 2.353 187 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 187 H C 2.306 177.527 175.328 -0.179 0.000 1.090 187 H CA 1.846 57.855 56.048 -0.066 0.000 1.327 187 H CB -0.303 29.463 29.762 0.007 0.000 1.383 187 H HN 0.273 nan 8.280 nan 0.000 0.508 188 L N 0.127 121.326 121.223 -0.040 0.000 2.046 188 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 188 L C 2.344 179.065 176.870 -0.248 0.000 1.077 188 L CA 1.457 56.218 54.840 -0.132 0.000 0.747 188 L CB -0.427 41.561 42.059 -0.119 0.000 0.896 188 L HN 0.347 nan 8.230 nan 0.000 0.432 189 N N -0.109 118.418 118.700 -0.288 0.000 2.120 189 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 189 N C 1.858 177.168 175.510 -0.333 0.000 1.024 189 N CA 2.178 55.034 53.050 -0.323 0.000 0.852 189 N CB -0.037 38.267 38.487 -0.306 0.000 1.003 189 N HN 0.385 nan 8.380 nan 0.000 0.424 190 T N -2.580 111.731 114.554 -0.404 0.000 2.896 190 T HA -0.047 4.303 4.350 -0.000 0.000 0.263 190 T C 1.833 176.416 174.700 -0.194 0.000 1.050 190 T CA 0.920 62.823 62.100 -0.328 0.000 1.140 190 T CB -0.449 68.162 68.868 -0.428 0.000 0.877 190 T HN 0.232 nan 8.240 nan 0.000 0.457 191 Q N 0.605 120.301 119.800 -0.173 0.000 2.096 191 Q HA 0.058 4.398 4.340 -0.000 0.000 0.204 191 Q C 2.352 178.262 176.000 -0.149 0.000 0.982 191 Q CA 1.601 57.325 55.803 -0.131 0.000 0.850 191 Q CB -0.429 28.239 28.738 -0.117 0.000 0.901 191 Q HN 0.517 nan 8.270 nan 0.000 0.422 192 L N 0.321 121.409 121.223 -0.224 0.000 2.109 192 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 192 L C 1.734 178.518 176.870 -0.142 0.000 1.086 192 L CA 0.552 55.241 54.840 -0.252 0.000 0.760 192 L CB -0.268 41.460 42.059 -0.551 0.000 0.910 192 L HN 0.235 nan 8.230 nan 0.000 0.437 193 N N 0.001 118.632 118.700 -0.114 0.000 2.453 193 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 193 N C 1.113 176.597 175.510 -0.044 0.000 1.041 193 N CA 0.784 53.813 53.050 -0.034 0.000 0.900 193 N CB -0.266 38.203 38.487 -0.031 0.000 0.961 193 N HN 0.291 nan 8.380 nan 0.000 0.443 194 N N 0.004 118.666 118.700 -0.064 0.000 2.270 194 N HA 0.075 4.815 4.740 -0.000 0.000 0.198 194 N C 0.882 176.366 175.510 -0.042 0.000 1.117 194 N CA 0.368 53.388 53.050 -0.049 0.000 0.845 194 N CB 0.406 38.862 38.487 -0.051 0.000 0.980 194 N HN 0.244 nan 8.380 nan 0.000 0.486 195 G N 0.945 109.717 108.800 -0.046 0.000 2.186 195 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.266 195 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.266 195 G C 0.109 174.982 174.900 -0.044 0.000 0.982 195 G CA 0.548 45.624 45.100 -0.039 0.000 0.670 195 G HN 0.438 nan 8.290 nan 0.000 0.533 196 E N 0.369 120.535 120.200 -0.055 0.000 2.342 196 E HA 0.513 4.863 4.350 -0.000 0.000 0.257 196 E C 0.879 177.438 176.600 -0.068 0.000 1.150 196 E CA 0.053 56.420 56.400 -0.055 0.000 0.926 196 E CB 0.624 30.291 29.700 -0.055 0.000 1.074 196 E HN 0.466 nan 8.360 nan 0.000 0.449 197 S N 1.306 116.968 115.700 -0.063 0.000 2.545 197 S HA 0.285 4.755 4.470 -0.000 0.000 0.275 197 S C -2.331 172.213 174.600 -0.094 0.000 1.299 197 S CA -1.548 56.608 58.200 -0.074 0.000 1.048 197 S CB 0.718 63.881 63.200 -0.061 0.000 0.938 197 S HN 0.207 nan 8.310 nan 0.000 0.496 198 P HA 0.294 nan 4.420 nan 0.000 0.276 198 P C -1.065 176.151 177.300 -0.139 0.000 1.243 198 P CA -0.376 62.648 63.100 -0.128 0.000 0.768 198 P CB 0.376 31.993 31.700 -0.138 0.000 0.856 199 K N 3.077 123.401 120.400 -0.127 0.000 2.221 199 K HA 0.614 4.934 4.320 -0.000 0.000 0.258 199 K C -0.314 176.194 176.600 -0.154 0.000 0.944 199 K CA -0.661 55.546 56.287 -0.133 0.000 0.823 199 K CB 1.587 34.040 32.500 -0.078 0.000 1.113 199 K HN 0.416 nan 8.250 nan 0.000 0.431 200 L N 2.942 124.051 121.223 -0.190 0.000 2.370 200 L HA 0.509 4.849 4.340 -0.000 0.000 0.266 200 L C -0.549 176.406 176.870 0.141 0.000 1.002 200 L CA -1.203 53.556 54.840 -0.135 0.000 0.818 200 L CB 0.992 42.958 42.059 -0.155 0.000 1.325 200 L HN 0.421 nan 8.230 nan 0.000 0.418 201 F N 0.826 120.800 119.950 0.039 0.000 2.553 201 F HA 0.027 4.554 4.527 -0.000 0.000 0.356 201 F C 0.982 176.967 175.800 0.308 0.000 1.142 201 F CA -0.495 57.579 58.000 0.125 0.000 1.322 201 F CB -0.059 38.994 39.000 0.088 0.000 1.126 201 F HN 0.444 nan 8.300 nan 0.000 0.599 202 E N 0.506 120.976 120.200 0.451 0.000 2.417 202 E HA 0.345 4.695 4.350 -0.000 0.000 0.261 202 E C 0.853 177.520 176.600 0.111 0.000 1.000 202 E CA 1.049 57.584 56.400 0.224 0.000 0.919 202 E CB 0.082 29.861 29.700 0.131 0.000 0.955 202 E HN 0.794 nan 8.360 nan 0.000 0.455 203 G N 2.912 111.615 108.800 -0.162 0.000 2.157 203 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.239 203 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.239 203 G C 0.952 175.354 174.900 -0.829 0.000 0.982 203 G CA 0.357 45.188 45.100 -0.449 0.000 0.650 203 G HN 0.533 nan 8.290 nan 0.000 0.527 204 S N 0.876 116.404 115.700 -0.287 0.000 2.507 204 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 204 S C 2.216 176.883 174.600 0.112 0.000 0.988 204 S CA 1.337 59.543 58.200 0.011 0.000 0.944 204 S CB -0.149 63.230 63.200 0.297 0.000 0.762 204 S HN 0.841 nan 8.310 nan 0.000 0.526 205 E N 2.525 122.724 120.200 -0.001 0.000 2.097 205 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 205 E C 0.587 177.217 176.600 0.050 0.000 1.000 205 E CA 1.215 57.635 56.400 0.033 0.000 0.804 205 E CB -0.531 29.140 29.700 -0.048 0.000 0.740 205 E HN 0.471 nan 8.360 nan 0.000 0.454 206 N N 0.049 118.707 118.700 -0.071 0.000 2.270 206 N HA 0.101 4.841 4.740 -0.000 0.000 0.198 206 N C -0.691 174.996 175.510 0.296 0.000 1.117 206 N CA 0.100 53.178 53.050 0.047 0.000 0.845 206 N CB 0.162 38.635 38.487 -0.023 0.000 0.980 206 N HN 0.028 nan 8.380 nan 0.000 0.486 207 F N 1.513 121.697 119.950 0.389 0.000 2.415 207 F HA 0.447 4.974 4.527 -0.000 0.000 0.348 207 F C 0.714 176.838 175.800 0.541 0.000 1.119 207 F CA -1.066 57.248 58.000 0.525 0.000 1.069 207 F CB 1.056 40.441 39.000 0.641 0.000 1.124 207 F HN -0.391 nan 8.300 nan 0.000 0.472 208 K N 4.136 124.870 120.400 0.557 0.000 2.422 208 K HA 0.693 5.013 4.320 -0.000 0.000 0.251 208 K C -0.491 175.988 176.600 -0.201 0.000 0.933 208 K CA -1.143 55.251 56.287 0.178 0.000 0.798 208 K CB 3.236 35.821 32.500 0.141 0.000 1.238 208 K HN 0.442 nan 8.250 nan 0.000 0.428 209 R N 0.852 121.039 120.500 -0.522 0.000 2.837 209 R HA 0.218 4.558 4.340 -0.000 0.000 0.271 209 R C -1.043 174.750 176.300 -0.845 0.000 0.993 209 R CA -0.943 54.642 56.100 -0.858 0.000 0.931 209 R CB 1.279 30.783 30.300 -1.327 0.000 1.206 209 R HN 0.622 nan 8.270 nan 0.000 0.474 210 D N 1.998 122.003 120.400 -0.658 0.000 2.435 210 D HA 0.147 4.787 4.640 -0.000 0.000 0.230 210 D C -0.669 175.410 176.300 -0.369 0.000 1.215 210 D CA -0.133 53.578 54.000 -0.481 0.000 0.947 210 D CB -0.320 40.133 40.800 -0.578 0.000 1.048 210 D HN 0.185 nan 8.370 nan 0.000 0.512 211 F N 2.356 122.242 119.950 -0.107 0.000 2.445 211 F HA 0.202 4.729 4.527 -0.000 0.000 0.359 211 F C 0.756 176.678 175.800 0.204 0.000 1.101 211 F CA -0.509 57.519 58.000 0.046 0.000 1.177 211 F CB 1.243 40.187 39.000 -0.093 0.000 1.110 211 F HN -0.036 nan 8.300 nan 0.000 0.522 212 V N 5.990 126.147 119.914 0.405 0.000 2.604 212 V HA 0.384 4.504 4.120 -0.000 0.000 0.305 212 V C -1.281 174.781 176.094 -0.053 0.000 1.043 212 V CA -0.933 61.476 62.300 0.182 0.000 0.888 212 V CB 1.468 33.284 31.823 -0.011 0.000 0.995 212 V HN 0.578 nan 8.190 nan 0.000 0.429 213 Y N 4.713 124.830 120.300 -0.305 0.000 2.359 213 Y HA 0.253 4.803 4.550 -0.000 0.000 0.330 213 Y C 0.999 176.617 175.900 -0.469 0.000 1.143 213 Y CA 0.956 58.641 58.100 -0.692 0.000 1.318 213 Y CB 1.882 40.079 38.460 -0.438 0.000 1.234 213 Y HN 0.513 nan 8.280 nan 0.000 0.522 214 V N 6.212 125.400 119.914 -1.209 0.000 2.469 214 V HA -0.218 3.902 4.120 -0.000 0.000 0.251 214 V C 1.899 177.557 176.094 -0.727 0.000 1.064 214 V CA 2.591 64.320 62.300 -0.952 0.000 1.066 214 V CB -1.045 30.154 31.823 -1.041 0.000 0.667 214 V HN 1.101 nan 8.190 nan 0.000 0.461 215 G N -0.759 107.599 108.800 -0.737 0.000 2.440 215 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 215 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 215 G C 1.261 176.081 174.900 -0.133 0.000 1.154 215 G CA 1.053 46.005 45.100 -0.246 0.000 0.767 215 G HN 0.571 nan 8.290 nan 0.000 0.552 216 D N 0.107 120.478 120.400 -0.049 0.000 2.117 216 D HA -0.062 4.578 4.640 -0.000 0.000 0.198 216 D C 2.787 179.037 176.300 -0.082 0.000 0.982 216 D CA 0.557 54.553 54.000 -0.007 0.000 0.828 216 D CB -0.538 40.372 40.800 0.183 0.000 0.967 216 D HN 0.183 nan 8.370 nan 0.000 0.464 217 V N 1.581 121.387 119.914 -0.181 0.000 2.282 217 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 217 V C 2.538 178.431 176.094 -0.336 0.000 1.057 217 V CA 1.988 64.110 62.300 -0.296 0.000 1.032 217 V CB -0.862 30.654 31.823 -0.513 0.000 0.645 217 V HN 0.201 nan 8.190 nan 0.000 0.447 218 A N -0.187 122.429 122.820 -0.339 0.000 1.883 218 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 218 A C 1.999 179.467 177.584 -0.192 0.000 1.186 218 A CA 2.134 53.991 52.037 -0.300 0.000 0.624 218 A CB -0.711 18.109 19.000 -0.301 0.000 0.822 218 A HN 0.548 nan 8.150 nan 0.000 0.444 219 D N -0.305 120.016 120.400 -0.131 0.000 2.123 219 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 219 D C 2.063 178.378 176.300 0.025 0.000 0.992 219 D CA 1.443 55.431 54.000 -0.019 0.000 0.833 219 D CB -0.517 40.293 40.800 0.018 0.000 0.954 219 D HN 0.204 nan 8.370 nan 0.000 0.455 220 V N 1.513 121.329 119.914 -0.163 0.000 2.287 220 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 220 V C 2.233 178.289 176.094 -0.065 0.000 1.053 220 V CA 1.456 63.554 62.300 -0.337 0.000 1.027 220 V CB -0.460 31.017 31.823 -0.577 0.000 0.646 220 V HN 0.245 nan 8.190 nan 0.000 0.447 221 N N 0.175 118.738 118.700 -0.228 0.000 2.036 221 N HA -0.156 4.584 4.740 -0.000 0.000 0.195 221 N C 1.847 177.568 175.510 0.352 0.000 1.037 221 N CA 1.689 54.749 53.050 0.017 0.000 0.855 221 N CB -0.261 38.188 38.487 -0.063 0.000 1.033 221 N HN 0.379 nan 8.380 nan 0.000 0.423 222 L N -0.866 120.469 121.223 0.187 0.000 2.083 222 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 222 L C 2.338 179.374 176.870 0.277 0.000 1.083 222 L CA 0.984 55.959 54.840 0.225 0.000 0.752 222 L CB -0.564 41.552 42.059 0.095 0.000 0.899 222 L HN 0.348 nan 8.230 nan 0.000 0.433 223 W N 0.674 122.063 121.300 0.147 0.000 2.355 223 W HA -0.235 4.425 4.660 -0.000 0.000 0.309 223 W C 2.297 178.865 176.519 0.082 0.000 1.206 223 W CA 1.430 58.844 57.345 0.115 0.000 1.284 223 W CB -0.348 29.226 29.460 0.189 0.000 1.145 223 W HN -0.067 nan 8.180 nan 0.000 0.502 224 F N -0.196 120.003 119.950 0.415 0.000 2.186 224 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 224 F C 2.252 178.102 175.800 0.082 0.000 1.090 224 F CA 1.465 59.640 58.000 0.291 0.000 1.307 224 F CB -1.207 38.104 39.000 0.518 0.000 1.019 224 F HN -0.130 nan 8.300 nan 0.000 0.489 225 L N 0.606 122.019 121.223 0.318 0.000 2.012 225 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 225 L C 2.040 178.920 176.870 0.017 0.000 1.073 225 L CA 1.971 56.911 54.840 0.167 0.000 0.748 225 L CB -0.893 41.330 42.059 0.273 0.000 0.891 225 L HN 0.161 nan 8.230 nan 0.000 0.431 226 E N -0.821 119.338 120.200 -0.068 0.000 2.204 226 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 226 E C 1.622 178.040 176.600 -0.304 0.000 0.989 226 E CA 1.166 57.459 56.400 -0.178 0.000 0.824 226 E CB -0.129 29.442 29.700 -0.213 0.000 0.756 226 E HN 0.630 nan 8.360 nan 0.000 0.477 227 N N -0.783 117.627 118.700 -0.483 0.000 2.356 227 N HA 0.003 4.743 4.740 -0.000 0.000 0.178 227 N C 1.123 176.462 175.510 -0.285 0.000 1.075 227 N CA 0.745 53.449 53.050 -0.576 0.000 0.889 227 N CB 1.324 39.053 38.487 -1.263 0.000 0.999 227 N HN 0.234 nan 8.380 nan 0.000 0.464 228 G N 1.227 109.945 108.800 -0.137 0.000 2.184 228 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 228 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 228 G C 0.262 175.202 174.900 0.066 0.000 0.975 228 G CA 0.427 45.519 45.100 -0.013 0.000 0.642 228 G HN 0.171 nan 8.290 nan 0.000 0.536 229 V N 0.992 120.963 119.914 0.095 0.000 2.740 229 V HA 0.497 4.617 4.120 -0.000 0.000 0.303 229 V C 0.982 177.295 176.094 0.364 0.000 1.054 229 V CA 0.537 62.972 62.300 0.225 0.000 1.106 229 V CB 1.484 33.453 31.823 0.243 0.000 0.957 229 V HN 0.356 nan 8.190 nan 0.000 0.486 230 S N 1.586 117.476 115.700 0.316 0.000 2.638 230 S HA 0.935 5.405 4.470 -0.000 0.000 0.298 230 S C 0.351 175.153 174.600 0.336 0.000 1.111 230 S CA 0.262 58.622 58.200 0.267 0.000 1.027 230 S CB 1.701 64.983 63.200 0.137 0.000 1.064 230 S HN 1.528 nan 8.310 nan 0.000 0.525 231 G N 0.454 109.326 108.800 0.119 0.000 2.359 231 G HA2 0.146 4.106 3.960 -0.000 0.000 0.303 231 G HA3 0.146 4.106 3.960 -0.000 0.000 0.303 231 G C -1.900 172.687 174.900 -0.522 0.000 1.293 231 G CA -1.021 43.931 45.100 -0.247 0.000 0.964 231 G HN 0.641 nan 8.290 nan 0.000 0.531 232 I N 0.434 120.522 120.570 -0.803 0.000 2.389 232 I HA 0.592 4.762 4.170 -0.000 0.000 0.288 232 I C -0.943 174.699 176.117 -0.792 0.000 0.999 232 I CA -0.513 60.413 61.300 -0.625 0.000 1.129 232 I CB 1.298 39.099 38.000 -0.333 0.000 1.288 232 I HN 0.311 nan 8.210 nan 0.000 0.444 233 F N 3.998 123.840 119.950 -0.179 0.000 2.547 233 F HA 0.402 4.929 4.527 -0.000 0.000 0.316 233 F C 0.380 176.231 175.800 0.085 0.000 1.121 233 F CA -1.058 56.936 58.000 -0.009 0.000 0.911 233 F CB 1.123 40.128 39.000 0.008 0.000 1.179 233 F HN 0.350 nan 8.300 nan 0.000 0.443 234 N N 2.863 121.778 118.700 0.357 0.000 2.407 234 N HA 0.132 4.872 4.740 -0.000 0.000 0.250 234 N C -0.862 174.842 175.510 0.324 0.000 1.236 234 N CA 0.285 53.596 53.050 0.434 0.000 0.879 234 N CB 0.877 39.602 38.487 0.395 0.000 1.088 234 N HN 0.640 nan 8.380 nan 0.000 0.450 235 L N 1.524 122.964 121.223 0.361 0.000 2.442 235 L HA 0.583 4.923 4.340 -0.000 0.000 0.261 235 L C -0.036 176.864 176.870 0.049 0.000 1.000 235 L CA -0.286 54.656 54.840 0.171 0.000 0.882 235 L CB 0.560 42.773 42.059 0.258 0.000 1.207 235 L HN 0.653 nan 8.230 nan 0.000 0.443 236 G N 0.121 108.666 108.800 -0.425 0.000 2.606 236 G HA2 0.268 4.228 3.960 -0.000 0.000 0.300 236 G HA3 0.268 4.228 3.960 -0.000 0.000 0.300 236 G C 0.469 174.756 174.900 -1.021 0.000 1.360 236 G CA 0.351 45.072 45.100 -0.630 0.000 0.783 236 G HN 0.405 nan 8.290 nan 0.000 0.484 237 T N -3.132 110.976 114.554 -0.745 0.000 2.995 237 T HA 0.321 4.671 4.350 -0.000 0.000 0.269 237 T C 2.021 176.468 174.700 -0.422 0.000 1.091 237 T CA 1.671 63.407 62.100 -0.606 0.000 1.128 237 T CB -0.144 68.610 68.868 -0.189 0.000 0.891 237 T HN 2.556 nan 8.240 nan 0.000 0.492 238 G N 1.367 109.889 108.800 -0.463 0.000 2.217 238 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.246 238 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.246 238 G C 0.189 174.946 174.900 -0.238 0.000 0.990 238 G CA -0.051 44.855 45.100 -0.323 0.000 0.627 238 G HN 0.717 nan 8.290 nan 0.000 0.522 239 R N 0.702 121.074 120.500 -0.214 0.000 2.338 239 R HA 0.694 5.034 4.340 -0.000 0.000 0.317 239 R C 0.274 176.455 176.300 -0.198 0.000 0.968 239 R CA 0.122 56.136 56.100 -0.142 0.000 0.849 239 R CB 1.728 31.993 30.300 -0.060 0.000 1.128 239 R HN 0.471 nan 8.270 nan 0.000 0.448 240 A N 3.211 125.907 122.820 -0.206 0.000 2.328 240 A HA 0.307 4.627 4.320 -0.000 0.000 0.284 240 A C -0.412 177.114 177.584 -0.097 0.000 1.160 240 A CA -0.358 51.504 52.037 -0.292 0.000 0.818 240 A CB 0.501 19.195 19.000 -0.510 0.000 1.087 240 A HN 0.734 nan 8.150 nan 0.000 0.504 241 E N 1.150 121.326 120.200 -0.040 0.000 2.288 241 E HA 0.446 4.796 4.350 -0.000 0.000 0.268 241 E C -0.485 176.208 176.600 0.156 0.000 0.885 241 E CA -0.748 55.704 56.400 0.087 0.000 0.767 241 E CB 2.016 31.784 29.700 0.114 0.000 1.220 241 E HN 0.754 nan 8.360 nan 0.000 0.427 242 S N 0.677 116.473 115.700 0.160 0.000 2.593 242 S HA 0.145 4.615 4.470 -0.000 0.000 0.269 242 S C 0.744 175.468 174.600 0.206 0.000 1.334 242 S CA -0.448 57.896 58.200 0.240 0.000 1.015 242 S CB 0.267 63.609 63.200 0.237 0.000 0.912 242 S HN 0.486 nan 8.310 nan 0.000 0.541 243 F N 0.971 121.099 119.950 0.296 0.000 2.161 243 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 243 F C 2.836 178.660 175.800 0.040 0.000 1.089 243 F CA 1.724 59.825 58.000 0.169 0.000 1.282 243 F CB -0.672 38.478 39.000 0.250 0.000 1.010 243 F HN 0.601 nan 8.300 nan 0.000 0.485 244 Q N 0.917 120.877 119.800 0.267 0.000 2.112 244 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 244 Q C 2.196 178.229 176.000 0.055 0.000 0.987 244 Q CA 2.078 57.970 55.803 0.149 0.000 0.858 244 Q CB -0.715 28.120 28.738 0.162 0.000 0.905 244 Q HN 0.357 nan 8.270 nan 0.000 0.420 245 A N -0.697 122.140 122.820 0.029 0.000 1.877 245 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 245 A C 2.322 179.839 177.584 -0.112 0.000 1.186 245 A CA 1.773 53.792 52.037 -0.030 0.000 0.620 245 A CB -0.989 17.997 19.000 -0.025 0.000 0.822 245 A HN 0.266 nan 8.150 nan 0.000 0.443 246 V N 0.001 119.773 119.914 -0.237 0.000 2.255 246 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 246 V C 3.090 179.080 176.094 -0.174 0.000 1.051 246 V CA 2.183 64.273 62.300 -0.349 0.000 1.018 246 V CB -1.423 30.018 31.823 -0.636 0.000 0.641 246 V HN 0.646 nan 8.190 nan 0.000 0.445 247 A N -0.102 122.660 122.820 -0.097 0.000 1.892 247 A HA -0.314 4.005 4.320 -0.000 0.000 0.218 247 A C 2.013 179.576 177.584 -0.035 0.000 1.188 247 A CA 2.272 54.277 52.037 -0.054 0.000 0.631 247 A CB -0.792 18.192 19.000 -0.027 0.000 0.822 247 A HN 0.577 nan 8.150 nan 0.000 0.447 248 D N -0.005 120.382 120.400 -0.022 0.000 2.106 248 D HA -0.141 4.499 4.640 -0.000 0.000 0.191 248 D C 2.278 178.581 176.300 0.006 0.000 0.997 248 D CA 1.818 55.817 54.000 -0.002 0.000 0.834 248 D CB -0.601 40.201 40.800 0.004 0.000 0.956 248 D HN 0.444 nan 8.370 nan 0.000 0.448 249 A N 0.341 123.153 122.820 -0.013 0.000 1.940 249 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 249 A C 2.394 180.010 177.584 0.053 0.000 1.176 249 A CA 2.275 54.318 52.037 0.009 0.000 0.631 249 A CB -0.846 18.138 19.000 -0.026 0.000 0.814 249 A HN 0.251 nan 8.150 nan 0.000 0.446 250 T N 0.622 115.193 114.554 0.028 0.000 2.668 250 T HA -0.043 4.307 4.350 -0.000 0.000 0.262 250 T C 1.833 176.634 174.700 0.168 0.000 1.045 250 T CA 1.374 63.524 62.100 0.082 0.000 1.152 250 T CB -0.412 68.451 68.868 -0.010 0.000 0.864 250 T HN 0.364 nan 8.240 nan 0.000 0.419 251 L N 1.021 122.289 121.223 0.074 0.000 2.127 251 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 251 L C 3.095 180.028 176.870 0.106 0.000 1.089 251 L CA 1.300 56.184 54.840 0.073 0.000 0.757 251 L CB -0.995 41.073 42.059 0.015 0.000 0.899 251 L HN 0.264 nan 8.230 nan 0.000 0.434 252 A N -0.283 122.592 122.820 0.092 0.000 1.877 252 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 252 A C 2.218 179.853 177.584 0.085 0.000 1.186 252 A CA 1.628 53.708 52.037 0.071 0.000 0.620 252 A CB -0.893 18.143 19.000 0.060 0.000 0.822 252 A HN 0.453 nan 8.150 nan 0.000 0.443 253 Y N -0.014 120.297 120.300 0.018 0.000 2.114 253 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 253 Y C 2.480 178.334 175.900 -0.077 0.000 1.143 253 Y CA 2.291 60.370 58.100 -0.034 0.000 1.135 253 Y CB -0.332 38.097 38.460 -0.051 0.000 0.980 253 Y HN 0.489 nan 8.280 nan 0.000 0.499 254 H N 0.670 119.815 119.070 0.125 0.000 2.559 254 H HA -0.036 4.520 4.556 -0.000 0.000 0.273 254 H C 0.480 175.780 175.328 -0.048 0.000 1.000 254 H CA 1.180 57.248 56.048 0.033 0.000 1.195 254 H CB 0.237 30.033 29.762 0.057 0.000 1.368 254 H HN 0.220 nan 8.280 nan 0.000 0.592 255 K N 0.159 120.582 120.400 0.038 0.000 3.130 255 K HA -0.217 4.103 4.320 -0.000 0.000 0.282 255 K C 0.194 176.804 176.600 0.016 0.000 1.145 255 K CA 1.136 57.421 56.287 -0.004 0.000 0.831 255 K CB -1.730 30.737 32.500 -0.055 0.000 1.226 255 K HN 0.685 nan 8.250 nan 0.000 0.478 256 K N -2.935 117.492 120.400 0.045 0.000 2.617 256 K HA 0.649 4.969 4.320 -0.000 0.000 0.293 256 K C -0.083 176.519 176.600 0.003 0.000 1.034 256 K CA -0.632 55.667 56.287 0.019 0.000 0.884 256 K CB 1.467 33.977 32.500 0.017 0.000 1.541 256 K HN 0.411 nan 8.250 nan 0.000 0.409 257 G N 0.020 108.809 108.800 -0.017 0.000 2.692 257 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.686 257 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.686 257 G C -1.563 173.314 174.900 -0.037 0.000 1.243 257 G CA -0.215 44.860 45.100 -0.040 0.000 0.782 257 G HN 0.788 nan 8.290 nan 0.000 0.625 258 Q N 0.047 119.818 119.800 -0.048 0.000 2.289 258 Q HA 0.539 4.879 4.340 -0.000 0.000 0.270 258 Q C 0.235 176.189 176.000 -0.077 0.000 1.038 258 Q CA -1.202 54.574 55.803 -0.045 0.000 0.812 258 Q CB 1.271 29.995 28.738 -0.024 0.000 1.300 258 Q HN 0.690 nan 8.270 nan 0.000 0.427 259 I N 3.133 123.641 120.570 -0.102 0.000 2.741 259 I HA -0.051 4.119 4.170 -0.000 0.000 0.288 259 I C 0.368 176.337 176.117 -0.247 0.000 1.192 259 I CA 1.067 62.242 61.300 -0.207 0.000 1.426 259 I CB 0.275 38.115 38.000 -0.266 0.000 1.367 259 I HN 0.737 nan 8.210 nan 0.000 0.563 260 E N 6.644 126.679 120.200 -0.276 0.000 2.199 260 E HA 0.333 4.683 4.350 -0.000 0.000 0.269 260 E C -1.664 174.753 176.600 -0.306 0.000 0.899 260 E CA -0.631 55.648 56.400 -0.202 0.000 0.772 260 E CB 1.268 30.917 29.700 -0.084 0.000 1.155 260 E HN 0.372 nan 8.360 nan 0.000 0.408 261 Y N 4.275 124.592 120.300 0.029 0.000 2.367 261 Y HA 0.278 4.828 4.550 -0.000 0.000 0.342 261 Y C 0.372 176.303 175.900 0.051 0.000 0.979 261 Y CA -0.763 57.366 58.100 0.050 0.000 1.161 261 Y CB 0.699 39.186 38.460 0.045 0.000 1.155 261 Y HN 0.418 nan 8.280 nan 0.000 0.503 262 I N 1.900 122.590 120.570 0.200 0.000 2.664 262 I HA 0.657 4.827 4.170 -0.000 0.000 0.308 262 I C -2.704 173.486 176.117 0.123 0.000 0.984 262 I CA -2.925 58.454 61.300 0.132 0.000 1.213 262 I CB 1.342 39.401 38.000 0.099 0.000 1.379 262 I HN 0.266 nan 8.210 nan 0.000 0.501 263 P HA 0.008 nan 4.420 nan 0.000 0.266 263 P C -0.832 176.406 177.300 -0.103 0.000 1.195 263 P CA 0.184 63.292 63.100 0.012 0.000 0.768 263 P CB 0.168 31.862 31.700 -0.010 0.000 0.838 264 F N 5.165 124.984 119.950 -0.219 0.000 2.541 264 F HA 0.186 4.713 4.527 -0.000 0.000 0.378 264 F C -1.721 173.825 175.800 -0.422 0.000 1.068 264 F CA -1.863 55.869 58.000 -0.447 0.000 1.199 264 F CB -0.048 38.794 39.000 -0.262 0.000 1.091 264 F HN 0.254 nan 8.300 nan 0.000 0.555 265 P HA 0.030 nan 4.420 nan 0.000 0.267 265 P C 0.152 177.330 177.300 -0.203 0.000 1.205 265 P CA 0.013 62.822 63.100 -0.485 0.000 0.765 265 P CB 0.723 32.078 31.700 -0.575 0.000 0.828 266 D N 3.249 123.608 120.400 -0.069 0.000 2.133 266 D HA -0.212 4.428 4.640 -0.000 0.000 0.192 266 D C 1.654 177.970 176.300 0.027 0.000 1.001 266 D CA 1.567 55.573 54.000 0.010 0.000 0.844 266 D CB -0.117 40.679 40.800 -0.006 0.000 0.944 266 D HN 0.572 nan 8.370 nan 0.000 0.447 267 K N 0.699 121.099 120.400 0.001 0.000 2.442 267 K HA -0.108 4.212 4.320 -0.000 0.000 0.199 267 K C 1.717 178.392 176.600 0.126 0.000 1.044 267 K CA 0.863 57.183 56.287 0.055 0.000 0.941 267 K CB -0.138 32.405 32.500 0.072 0.000 0.759 267 K HN 0.237 nan 8.250 nan 0.000 0.472 268 L N 0.755 122.033 121.223 0.092 0.000 2.638 268 L HA 0.166 4.506 4.340 -0.000 0.000 0.232 268 L C 0.209 177.309 176.870 0.382 0.000 1.099 268 L CA -0.382 54.583 54.840 0.207 0.000 0.883 268 L CB 0.245 42.306 42.059 0.003 0.000 1.136 268 L HN 0.004 nan 8.230 nan 0.000 0.492 269 K N 1.288 121.898 120.400 0.349 0.000 2.472 269 K HA 0.170 4.490 4.320 -0.000 0.000 0.280 269 K C 1.141 177.842 176.600 0.168 0.000 1.028 269 K CA 0.828 57.259 56.287 0.240 0.000 1.045 269 K CB 0.425 32.997 32.500 0.121 0.000 0.902 269 K HN 0.255 nan 8.250 nan 0.000 0.478 270 G N 2.872 111.761 108.800 0.147 0.000 2.205 270 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.261 270 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.261 270 G C 0.712 175.729 174.900 0.195 0.000 0.980 270 G CA -0.062 45.118 45.100 0.133 0.000 0.632 270 G HN 0.585 nan 8.290 nan 0.000 0.533 271 R N -0.958 119.709 120.500 0.277 0.000 2.437 271 R HA 0.293 4.633 4.340 -0.000 0.000 0.257 271 R C 0.001 176.510 176.300 0.349 0.000 0.927 271 R CA -0.339 55.958 56.100 0.327 0.000 1.078 271 R CB 0.219 30.767 30.300 0.413 0.000 1.161 271 R HN 0.452 nan 8.270 nan 0.000 0.529 272 Y N 1.985 122.403 120.300 0.197 0.000 2.330 272 Y HA 0.256 4.806 4.550 -0.000 0.000 0.336 272 Y C -0.157 175.818 175.900 0.124 0.000 1.036 272 Y CA -0.897 57.315 58.100 0.186 0.000 1.125 272 Y CB 1.185 39.820 38.460 0.293 0.000 1.194 272 Y HN -0.083 nan 8.280 nan 0.000 0.469 273 Q N 4.514 124.062 119.800 -0.420 0.000 2.314 273 Q HA 0.431 4.771 4.340 -0.000 0.000 0.257 273 Q C 0.292 175.962 176.000 -0.550 0.000 0.975 273 Q CA 0.041 55.664 55.803 -0.301 0.000 0.933 273 Q CB 1.440 30.108 28.738 -0.116 0.000 1.195 273 Q HN 0.911 nan 8.270 nan 0.000 0.426 274 A N 3.743 126.486 122.820 -0.127 0.000 2.132 274 A HA 0.123 4.443 4.320 -0.000 0.000 0.213 274 A C -0.020 177.784 177.584 0.367 0.000 1.154 274 A CA 0.592 52.677 52.037 0.080 0.000 0.753 274 A CB 0.412 19.615 19.000 0.340 0.000 0.826 274 A HN 0.655 nan 8.150 nan 0.000 0.469 275 F N -0.046 119.981 119.950 0.128 0.000 2.604 275 F HA 0.482 5.009 4.527 -0.000 0.000 0.316 275 F C -0.617 175.233 175.800 0.084 0.000 1.136 275 F CA -0.025 58.059 58.000 0.140 0.000 0.989 275 F CB 1.698 40.819 39.000 0.202 0.000 1.258 275 F HN 0.009 nan 8.300 nan 0.000 0.451 276 T N 2.671 116.814 114.554 -0.686 0.000 2.933 276 T HA 0.578 4.928 4.350 -0.000 0.000 0.305 276 T C -1.515 172.439 174.700 -1.244 0.000 1.092 276 T CA -0.689 60.858 62.100 -0.922 0.000 1.008 276 T CB 1.967 70.624 68.868 -0.351 0.000 1.102 276 T HN 0.850 nan 8.240 nan 0.000 0.469 277 Q N 1.912 120.870 119.800 -1.403 0.000 2.296 277 Q HA 0.594 4.934 4.340 -0.000 0.000 0.254 277 Q C -1.165 174.329 176.000 -0.843 0.000 0.936 277 Q CA -0.840 54.416 55.803 -0.911 0.000 0.834 277 Q CB 1.779 30.198 28.738 -0.532 0.000 1.340 277 Q HN 1.178 nan 8.270 nan 0.000 0.428 278 A N 3.355 125.508 122.820 -1.112 0.000 2.492 278 A HA 0.138 4.458 4.320 -0.000 0.000 0.254 278 A C -0.217 177.120 177.584 -0.411 0.000 1.091 278 A CA 0.085 51.495 52.037 -1.045 0.000 0.768 278 A CB 0.330 18.448 19.000 -1.471 0.000 1.028 278 A HN 0.744 nan 8.150 nan 0.000 0.498 279 D N 2.904 123.209 120.400 -0.158 0.000 2.339 279 D HA 0.245 4.885 4.640 -0.000 0.000 0.241 279 D C 0.361 176.654 176.300 -0.012 0.000 1.183 279 D CA -0.081 53.885 54.000 -0.057 0.000 0.859 279 D CB 0.655 41.451 40.800 -0.007 0.000 1.067 279 D HN 0.485 nan 8.370 nan 0.000 0.484 280 L N 3.372 124.584 121.223 -0.019 0.000 2.653 280 L HA 0.038 4.378 4.340 -0.000 0.000 0.231 280 L C 1.996 178.928 176.870 0.103 0.000 1.153 280 L CA -0.117 54.749 54.840 0.043 0.000 0.933 280 L CB -0.062 42.008 42.059 0.020 0.000 1.175 280 L HN 0.335 nan 8.230 nan 0.000 0.473 281 T N -0.139 114.469 114.554 0.091 0.000 2.622 281 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 281 T C 1.733 176.530 174.700 0.160 0.000 1.047 281 T CA 1.685 63.846 62.100 0.103 0.000 1.159 281 T CB -0.129 68.787 68.868 0.080 0.000 0.863 281 T HN 0.370 nan 8.240 nan 0.000 0.422 282 N N 1.229 120.057 118.700 0.214 0.000 2.084 282 N HA -0.048 4.692 4.740 -0.000 0.000 0.190 282 N C 1.845 177.631 175.510 0.461 0.000 1.030 282 N CA 0.739 53.992 53.050 0.338 0.000 0.849 282 N CB -0.731 37.955 38.487 0.332 0.000 1.012 282 N HN 0.193 nan 8.380 nan 0.000 0.423 283 L N 1.957 123.438 121.223 0.430 0.000 1.990 283 L HA -0.153 4.187 4.340 -0.000 0.000 0.213 283 L C 2.147 179.114 176.870 0.161 0.000 1.072 283 L CA 1.744 56.759 54.840 0.291 0.000 0.755 283 L CB -0.377 41.846 42.059 0.272 0.000 0.889 283 L HN 0.006 nan 8.230 nan 0.000 0.432 284 R N 0.020 120.610 120.500 0.150 0.000 2.081 284 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 284 R C 2.244 178.584 176.300 0.066 0.000 1.131 284 R CA 1.387 57.533 56.100 0.075 0.000 0.960 284 R CB -1.621 28.719 30.300 0.065 0.000 0.856 284 R HN 0.540 nan 8.270 nan 0.000 0.436 285 A N 1.241 124.133 122.820 0.121 0.000 1.972 285 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 285 A C 2.290 179.960 177.584 0.144 0.000 1.169 285 A CA 1.669 53.783 52.037 0.129 0.000 0.635 285 A CB -0.490 18.604 19.000 0.157 0.000 0.810 285 A HN 0.332 nan 8.150 nan 0.000 0.446 286 A N -2.020 120.899 122.820 0.165 0.000 2.121 286 A HA 0.333 4.653 4.320 -0.000 0.000 0.218 286 A C 1.944 179.603 177.584 0.124 0.000 1.154 286 A CA 1.682 53.807 52.037 0.146 0.000 0.679 286 A CB -0.698 18.313 19.000 0.018 0.000 0.795 286 A HN 1.822 nan 8.150 nan 0.000 0.458 287 G N -3.270 105.550 108.800 0.033 0.000 2.229 287 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.189 287 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.189 287 G C 0.071 174.760 174.900 -0.351 0.000 1.000 287 G CA 0.065 45.177 45.100 0.019 0.000 0.663 287 G HN 0.658 nan 8.290 nan 0.000 0.493 288 Y N 3.062 122.850 120.300 -0.852 0.000 2.531 288 Y HA 0.443 4.993 4.550 -0.000 0.000 0.347 288 Y C 1.043 176.612 175.900 -0.551 0.000 1.024 288 Y CA 0.308 57.692 58.100 -1.194 0.000 1.306 288 Y CB 0.883 38.657 38.460 -1.143 0.000 1.149 288 Y HN 0.217 nan 8.280 nan 0.000 0.527 289 D N 2.995 122.849 120.400 -0.910 0.000 2.500 289 D HA 0.069 4.709 4.640 -0.000 0.000 0.217 289 D C -0.344 175.619 176.300 -0.562 0.000 1.159 289 D CA -0.161 53.534 54.000 -0.509 0.000 0.828 289 D CB 0.016 40.628 40.800 -0.313 0.000 1.039 289 D HN 0.373 nan 8.370 nan 0.000 0.512 290 K N 1.857 121.663 120.400 -0.989 0.000 2.258 290 K HA 0.313 4.633 4.320 -0.000 0.000 0.264 290 K C -2.166 174.112 176.600 -0.537 0.000 1.007 290 K CA -1.241 54.608 56.287 -0.730 0.000 0.941 290 K CB 0.491 32.485 32.500 -0.844 0.000 0.966 290 K HN 0.124 nan 8.250 nan 0.000 0.480 291 P HA 0.192 nan 4.420 nan 0.000 0.278 291 P C -1.007 176.080 177.300 -0.356 0.000 1.258 291 P CA -0.283 62.679 63.100 -0.229 0.000 0.811 291 P CB 0.530 32.160 31.700 -0.116 0.000 1.063 292 F N -0.283 119.664 119.950 -0.005 0.000 2.480 292 F HA 0.373 4.900 4.527 -0.000 0.000 0.329 292 F C 1.193 176.994 175.800 0.001 0.000 1.091 292 F CA -0.821 57.184 58.000 0.009 0.000 0.972 292 F CB 1.514 40.519 39.000 0.009 0.000 1.150 292 F HN -0.004 nan 8.300 nan 0.000 0.467 293 K N 1.711 122.216 120.400 0.175 0.000 2.451 293 K HA 0.176 4.495 4.320 -0.000 0.000 0.280 293 K C 0.386 177.070 176.600 0.140 0.000 1.020 293 K CA -0.209 56.132 56.287 0.090 0.000 1.008 293 K CB 0.399 32.891 32.500 -0.014 0.000 0.917 293 K HN 0.762 nan 8.250 nan 0.000 0.478 294 T N -1.199 113.411 114.554 0.094 0.000 2.766 294 T HA 0.015 4.365 4.350 -0.000 0.000 0.295 294 T C 1.578 176.350 174.700 0.119 0.000 1.024 294 T CA -0.919 61.237 62.100 0.095 0.000 1.018 294 T CB 0.814 69.714 68.868 0.053 0.000 1.002 294 T HN 0.213 nan 8.240 nan 0.000 0.532 295 V N 1.899 121.871 119.914 0.096 0.000 2.282 295 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 295 V C 3.102 179.204 176.094 0.013 0.000 1.057 295 V CA 2.530 64.849 62.300 0.031 0.000 1.032 295 V CB -1.719 30.049 31.823 -0.093 0.000 0.645 295 V HN 1.101 nan 8.190 nan 0.000 0.447 296 A N -0.445 122.380 122.820 0.010 0.000 1.873 296 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 296 A C 2.134 179.730 177.584 0.020 0.000 1.193 296 A CA 2.356 54.400 52.037 0.010 0.000 0.629 296 A CB -0.579 18.428 19.000 0.012 0.000 0.826 296 A HN 0.666 nan 8.150 nan 0.000 0.447 297 E N -0.930 119.279 120.200 0.015 0.000 2.017 297 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 297 E C 2.262 178.828 176.600 -0.056 0.000 0.997 297 E CA 0.858 57.246 56.400 -0.020 0.000 0.804 297 E CB -0.506 29.173 29.700 -0.036 0.000 0.757 297 E HN 0.576 nan 8.360 nan 0.000 0.448 298 G N 0.912 109.697 108.800 -0.026 0.000 2.459 298 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 298 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 298 G C 1.772 176.797 174.900 0.208 0.000 1.183 298 G CA 1.055 46.111 45.100 -0.074 0.000 0.776 298 G HN 0.132 nan 8.290 nan 0.000 0.552 299 V N 1.797 121.878 119.914 0.279 0.000 2.295 299 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 299 V C 3.351 179.520 176.094 0.125 0.000 1.049 299 V CA 2.548 64.986 62.300 0.230 0.000 1.024 299 V CB -1.094 30.725 31.823 -0.007 0.000 0.648 299 V HN 0.653 nan 8.190 nan 0.000 0.447 300 T N -1.417 113.171 114.554 0.057 0.000 2.746 300 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 300 T C 1.758 176.457 174.700 -0.001 0.000 1.039 300 T CA 1.651 63.766 62.100 0.026 0.000 1.142 300 T CB -0.377 68.545 68.868 0.091 0.000 0.866 300 T HN 0.614 nan 8.240 nan 0.000 0.444 301 E N -0.164 120.042 120.200 0.010 0.000 2.058 301 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 301 E C 2.071 178.770 176.600 0.165 0.000 0.997 301 E CA 1.034 57.442 56.400 0.014 0.000 0.801 301 E CB -0.291 29.313 29.700 -0.160 0.000 0.746 301 E HN 0.538 nan 8.360 nan 0.000 0.450 302 Y N 0.924 121.277 120.300 0.088 0.000 2.128 302 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 302 Y C 2.143 178.106 175.900 0.106 0.000 1.154 302 Y CA 1.460 59.695 58.100 0.225 0.000 1.149 302 Y CB -0.389 38.280 38.460 0.349 0.000 0.976 302 Y HN 0.110 nan 8.280 nan 0.000 0.505 303 M N -0.256 119.265 119.600 -0.133 0.000 2.108 303 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 303 M C 2.471 178.352 176.300 -0.699 0.000 1.066 303 M CA 1.653 56.577 55.300 -0.627 0.000 1.107 303 M CB -1.810 30.138 32.600 -1.086 0.000 1.356 303 M HN 0.366 nan 8.290 nan 0.000 0.406 304 A N -1.076 121.483 122.820 -0.436 0.000 1.877 304 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 304 A C 2.074 179.701 177.584 0.072 0.000 1.186 304 A CA 1.636 53.641 52.037 -0.053 0.000 0.620 304 A CB -1.373 17.695 19.000 0.114 0.000 0.822 304 A HN 0.689 nan 8.150 nan 0.000 0.443 305 W N 0.482 121.780 121.300 -0.003 0.000 2.363 305 W HA -0.081 4.579 4.660 -0.000 0.000 0.296 305 W C 1.499 178.038 176.519 0.034 0.000 1.212 305 W CA 1.599 58.983 57.345 0.064 0.000 1.260 305 W CB -0.162 29.398 29.460 0.166 0.000 1.131 305 W HN 0.240 nan 8.180 nan 0.000 0.530 306 L N 0.846 122.139 121.223 0.118 0.000 2.465 306 L HA -0.040 4.300 4.340 -0.000 0.000 0.224 306 L C 0.447 177.204 176.870 -0.189 0.000 1.145 306 L CA 0.612 55.397 54.840 -0.093 0.000 0.834 306 L CB -0.757 41.226 42.059 -0.127 0.000 0.944 306 L HN 0.003 nan 8.230 nan 0.000 0.451 307 N N 0.000 118.608 118.700 -0.154 0.000 1.763 307 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 307 N CA 0.000 52.996 53.050 -0.089 0.000 0.885 307 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667