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 1w5t_1_B DATA FIRST_RESID 7 DATA SEQUENCE GLFKDRRVFD ENYIPPELRV RRGEAEALAR IYLNRLLSGA GLSDVNMIYG DATA SEQUENCE SIGRVGIGKT TLAKFTVKRV SEAAAKEGLT VKQAYVNAFN APNLYTILSL DATA SEQUENCE IVRQTGYPIQ VRGAPALDIL KALVDNLYVE NHYLLVILDE FQSMLSSPRI DATA SEQUENCE AAEDLYTLLR VHEEIPSRDG VNRIGFLLVA SDVRALSYMR EKIPQVESQI DATA SEQUENCE GFKLHLPAYK SRELYTILEQ RAELGLRDTV WEPRHLELIS DVYGEDKGGD DATA SEQUENCE GSARRAIVAL KMACEMAEAM GRDSLSEDLV RKAVSENEAA SIQTHELEAL DATA SEQUENCE SIHELIILRL IAEATLGGME WINAGLLRQR YEDASLTMYN VKPRGYTQYH DATA SEQUENCE IYLKHLTSLG LVDAKPSXXX XXXXTTLFRL APHLPADRLI EVVDNIIQAK DATA SEQUENCE MASG 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.916 174.900 0.026 0.000 0.946 7 G CA 0.000 45.132 45.100 0.053 0.000 0.502 8 L N 0.854 122.058 121.223 -0.031 0.000 2.375 8 L HA 0.493 4.833 4.340 -0.000 0.000 0.215 8 L C 0.379 177.129 176.870 -0.200 0.000 1.108 8 L CA 0.482 55.217 54.840 -0.174 0.000 0.830 8 L CB -0.194 41.645 42.059 -0.367 0.000 0.959 8 L HN 0.194 nan 8.230 nan 0.000 0.457 9 F N 0.028 119.974 119.950 -0.007 0.000 2.396 9 F HA 0.174 4.700 4.527 -0.001 0.000 0.343 9 F C 1.528 177.347 175.800 0.033 0.000 1.104 9 F CA -0.322 57.686 58.000 0.014 0.000 1.161 9 F CB 0.828 39.820 39.000 -0.013 0.000 1.146 9 F HN -0.060 nan 8.300 nan 0.000 0.522 10 K N -0.014 120.524 120.400 0.231 0.000 2.354 10 K HA 0.139 4.459 4.320 -0.000 0.000 0.194 10 K C -0.527 176.150 176.600 0.128 0.000 1.045 10 K CA 0.350 56.725 56.287 0.146 0.000 1.026 10 K CB 0.573 33.136 32.500 0.106 0.000 0.866 10 K HN 0.481 nan 8.250 nan 0.000 0.530 11 D N 0.769 121.269 120.400 0.167 0.000 2.312 11 D HA 0.154 4.794 4.640 -0.000 0.000 0.229 11 D C -0.168 176.185 176.300 0.087 0.000 1.337 11 D CA -0.336 53.712 54.000 0.080 0.000 0.964 11 D CB 1.076 41.883 40.800 0.011 0.000 1.456 11 D HN 0.070 nan 8.370 nan 0.000 0.547 12 R N 1.570 122.059 120.500 -0.018 0.000 2.200 12 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 12 R C 1.524 177.767 176.300 -0.095 0.000 1.127 12 R CA 1.177 57.144 56.100 -0.221 0.000 0.989 12 R CB 0.287 30.288 30.300 -0.499 0.000 0.869 12 R HN 0.247 nan 8.270 nan 0.000 0.459 13 R N -0.846 119.593 120.500 -0.102 0.000 2.189 13 R HA -0.034 4.306 4.340 -0.000 0.000 0.218 13 R C 1.935 178.070 176.300 -0.275 0.000 1.074 13 R CA 0.718 56.751 56.100 -0.111 0.000 0.991 13 R CB 0.038 30.304 30.300 -0.057 0.000 0.883 13 R HN 0.044 nan 8.270 nan 0.000 0.457 14 V N 0.218 119.806 119.914 -0.542 0.000 2.828 14 V HA -0.213 3.907 4.120 -0.000 0.000 0.260 14 V C 1.130 176.723 176.094 -0.835 0.000 1.101 14 V CA 1.585 63.165 62.300 -1.199 0.000 1.123 14 V CB -0.432 30.827 31.823 -0.940 0.000 0.704 14 V HN 0.240 nan 8.190 nan 0.000 0.493 15 F N -1.190 118.612 119.950 -0.247 0.000 2.721 15 F HA 0.256 4.784 4.527 0.002 0.000 0.301 15 F C 0.915 176.678 175.800 -0.062 0.000 1.096 15 F CA -0.693 57.243 58.000 -0.106 0.000 1.308 15 F CB -0.013 38.958 39.000 -0.049 0.000 1.086 15 F HN 0.133 nan 8.300 nan 0.000 0.587 16 D N 0.925 121.359 120.400 0.057 0.000 2.382 16 D HA -0.006 4.634 4.640 -0.000 0.000 0.240 16 D C 1.381 177.727 176.300 0.077 0.000 1.146 16 D CA 0.164 54.199 54.000 0.058 0.000 0.897 16 D CB 0.635 41.457 40.800 0.037 0.000 1.197 16 D HN 0.332 nan 8.370 nan 0.000 0.432 17 E N 0.896 121.131 120.200 0.058 0.000 2.153 17 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 17 E C 0.291 176.913 176.600 0.037 0.000 0.988 17 E CA 0.914 57.343 56.400 0.049 0.000 0.811 17 E CB -0.372 29.352 29.700 0.040 0.000 0.746 17 E HN 0.459 nan 8.360 nan 0.000 0.466 18 N N -0.315 118.404 118.700 0.032 0.000 2.321 18 N HA -0.018 4.722 4.740 -0.000 0.000 0.242 18 N C -0.608 174.912 175.510 0.016 0.000 1.141 18 N CA -0.481 52.564 53.050 -0.008 0.000 0.864 18 N CB -0.306 38.148 38.487 -0.055 0.000 1.100 18 N HN 0.099 nan 8.380 nan 0.000 0.510 19 Y N 1.697 121.960 120.300 -0.062 0.000 2.442 19 Y HA 0.241 4.791 4.550 0.001 0.000 0.330 19 Y C -0.312 175.546 175.900 -0.070 0.000 1.129 19 Y CA -0.705 57.353 58.100 -0.069 0.000 1.365 19 Y CB 0.463 38.870 38.460 -0.087 0.000 1.233 19 Y HN 0.050 nan 8.280 nan 0.000 0.529 20 I N 9.208 129.359 120.570 -0.700 0.000 2.339 20 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 20 I C -2.254 173.249 176.117 -1.024 0.000 0.994 20 I CA -2.709 58.237 61.300 -0.589 0.000 1.191 20 I CB 0.976 38.813 38.000 -0.273 0.000 1.343 20 I HN 0.539 nan 8.210 nan 0.000 0.458 21 P HA 0.206 nan 4.420 nan 0.000 0.272 21 P C -2.075 175.145 177.300 -0.133 0.000 1.223 21 P CA -1.257 61.630 63.100 -0.355 0.000 0.784 21 P CB 0.016 31.641 31.700 -0.125 0.000 0.923 22 P HA -0.033 nan 4.420 nan 0.000 0.226 22 P C 0.179 177.607 177.300 0.213 0.000 1.153 22 P CA 1.421 64.567 63.100 0.077 0.000 0.777 22 P CB 0.647 32.383 31.700 0.060 0.000 0.794 23 E N -1.102 119.155 120.200 0.095 0.000 2.390 23 E HA 0.463 4.813 4.350 -0.000 0.000 0.277 23 E C -0.980 175.409 176.600 -0.352 0.000 0.939 23 E CA -0.876 55.541 56.400 0.030 0.000 0.769 23 E CB 2.035 31.757 29.700 0.037 0.000 1.251 23 E HN -0.091 nan 8.360 nan 0.000 0.450 24 L N 2.623 123.446 121.223 -0.667 0.000 2.309 24 L HA 0.474 4.814 4.340 -0.000 0.000 0.282 24 L C 1.074 177.782 176.870 -0.269 0.000 1.036 24 L CA -0.262 54.232 54.840 -0.577 0.000 0.806 24 L CB 1.021 42.605 42.059 -0.792 0.000 1.220 24 L HN 0.465 nan 8.230 nan 0.000 0.429 25 R N 1.775 122.160 120.500 -0.192 0.000 2.437 25 R HA 0.305 4.645 4.340 -0.000 0.000 0.257 25 R C -0.748 175.503 176.300 -0.081 0.000 0.927 25 R CA 0.020 56.055 56.100 -0.107 0.000 1.078 25 R CB 1.039 31.286 30.300 -0.088 0.000 1.161 25 R HN 0.337 nan 8.270 nan 0.000 0.529 26 V N 1.406 121.260 119.914 -0.100 0.000 2.841 26 V HA 0.300 4.420 4.120 -0.000 0.000 0.310 26 V C 0.017 176.097 176.094 -0.023 0.000 1.090 26 V CA -1.059 61.219 62.300 -0.036 0.000 0.930 26 V CB 2.018 33.816 31.823 -0.042 0.000 1.014 26 V HN 0.252 nan 8.190 nan 0.000 0.425 27 R N 1.466 121.981 120.500 0.025 0.000 3.951 27 R HA -0.206 4.134 4.340 -0.000 0.000 0.352 27 R C 1.510 177.805 176.300 -0.009 0.000 1.178 27 R CA 1.225 57.335 56.100 0.018 0.000 0.949 27 R CB -1.729 28.591 30.300 0.034 0.000 1.452 27 R HN 0.888 nan 8.270 nan 0.000 0.540 28 R N 0.654 121.138 120.500 -0.027 0.000 2.083 28 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 28 R C 2.186 178.520 176.300 0.057 0.000 1.137 28 R CA 2.159 58.254 56.100 -0.008 0.000 0.951 28 R CB -0.522 29.770 30.300 -0.014 0.000 0.851 28 R HN 0.374 nan 8.270 nan 0.000 0.434 29 G N 1.356 110.186 108.800 0.050 0.000 2.418 29 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 29 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 29 G C 1.172 176.126 174.900 0.090 0.000 1.158 29 G CA 0.875 46.014 45.100 0.065 0.000 0.771 29 G HN 0.473 nan 8.290 nan 0.000 0.545 30 E N 1.541 121.792 120.200 0.086 0.000 2.077 30 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 30 E C 2.728 179.414 176.600 0.143 0.000 0.989 30 E CA 1.155 57.622 56.400 0.112 0.000 0.800 30 E CB -1.063 28.671 29.700 0.058 0.000 0.746 30 E HN 0.381 nan 8.360 nan 0.000 0.452 31 A N 2.240 125.145 122.820 0.142 0.000 1.902 31 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 31 A C 2.146 179.845 177.584 0.192 0.000 1.181 31 A CA 1.566 53.729 52.037 0.209 0.000 0.623 31 A CB -0.340 18.859 19.000 0.331 0.000 0.818 31 A HN 0.185 nan 8.150 nan 0.000 0.443 32 E N 0.031 120.325 120.200 0.157 0.000 2.106 32 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 32 E C 2.332 178.988 176.600 0.093 0.000 0.984 32 E CA 1.105 57.574 56.400 0.115 0.000 0.806 32 E CB -0.480 29.273 29.700 0.088 0.000 0.750 32 E HN 0.598 nan 8.360 nan 0.000 0.458 33 A N 1.654 124.537 122.820 0.105 0.000 1.902 33 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 33 A C 2.335 179.973 177.584 0.090 0.000 1.181 33 A CA 0.997 53.079 52.037 0.074 0.000 0.623 33 A CB -0.676 18.397 19.000 0.122 0.000 0.818 33 A HN 0.133 nan 8.150 nan 0.000 0.443 34 L N -0.968 120.376 121.223 0.201 0.000 2.056 34 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 34 L C 3.119 180.110 176.870 0.202 0.000 1.078 34 L CA 0.928 55.906 54.840 0.229 0.000 0.749 34 L CB -0.480 41.754 42.059 0.291 0.000 0.901 34 L HN 0.453 nan 8.230 nan 0.000 0.433 35 A N -0.308 122.641 122.820 0.214 0.000 1.908 35 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 35 A C 2.295 179.959 177.584 0.134 0.000 1.181 35 A CA 1.524 53.690 52.037 0.213 0.000 0.627 35 A CB -0.447 18.615 19.000 0.103 0.000 0.818 35 A HN 0.207 nan 8.150 nan 0.000 0.445 36 R N -0.089 120.441 120.500 0.050 0.000 2.120 36 R HA 0.026 4.366 4.340 -0.000 0.000 0.234 36 R C 1.778 178.042 176.300 -0.059 0.000 1.123 36 R CA 1.136 57.231 56.100 -0.007 0.000 0.975 36 R CB -0.951 29.331 30.300 -0.029 0.000 0.866 36 R HN 0.682 nan 8.270 nan 0.000 0.446 37 I N -0.649 119.844 120.570 -0.128 0.000 2.179 37 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 37 I C 1.636 177.607 176.117 -0.242 0.000 1.088 37 I CA 1.312 62.467 61.300 -0.241 0.000 1.357 37 I CB -0.384 37.398 38.000 -0.363 0.000 1.051 37 I HN 0.094 nan 8.210 nan 0.000 0.409 38 Y N 0.039 120.328 120.300 -0.018 0.000 2.034 38 Y HA -0.287 4.263 4.550 -0.000 0.000 0.269 38 Y C 2.440 178.300 175.900 -0.067 0.000 1.125 38 Y CA 0.881 58.958 58.100 -0.038 0.000 1.097 38 Y CB -0.845 37.592 38.460 -0.038 0.000 0.978 38 Y HN -0.056 nan 8.280 nan 0.000 0.480 39 L N 0.753 122.035 121.223 0.099 0.000 2.082 39 L HA -0.367 3.973 4.340 -0.000 0.000 0.223 39 L C 1.784 178.636 176.870 -0.030 0.000 1.086 39 L CA 1.919 56.762 54.840 0.004 0.000 0.793 39 L CB -1.758 40.301 42.059 -0.000 0.000 0.896 39 L HN 0.412 nan 8.230 nan 0.000 0.441 40 N N -0.998 117.680 118.700 -0.037 0.000 2.060 40 N HA -0.269 4.471 4.740 -0.000 0.000 0.195 40 N C 1.954 177.434 175.510 -0.049 0.000 1.028 40 N CA 1.516 54.537 53.050 -0.049 0.000 0.861 40 N CB -0.138 38.311 38.487 -0.064 0.000 1.029 40 N HN 0.278 nan 8.380 nan 0.000 0.428 41 R N 0.864 121.335 120.500 -0.049 0.000 2.092 41 R HA 0.018 4.358 4.340 -0.000 0.000 0.231 41 R C 2.183 178.441 176.300 -0.069 0.000 1.119 41 R CA 0.797 56.869 56.100 -0.047 0.000 0.970 41 R CB -0.117 30.165 30.300 -0.031 0.000 0.864 41 R HN 0.244 nan 8.270 nan 0.000 0.440 42 L N -0.204 120.962 121.223 -0.096 0.000 2.127 42 L HA -0.056 4.284 4.340 -0.000 0.000 0.203 42 L C 1.365 178.151 176.870 -0.141 0.000 1.080 42 L CA 0.963 55.692 54.840 -0.185 0.000 0.768 42 L CB -0.094 41.811 42.059 -0.256 0.000 0.924 42 L HN 0.277 nan 8.230 nan 0.000 0.444 43 L N -0.047 121.121 121.223 -0.093 0.000 2.465 43 L HA -0.045 4.295 4.340 -0.000 0.000 0.224 43 L C 2.446 179.289 176.870 -0.045 0.000 1.145 43 L CA 1.366 56.168 54.840 -0.065 0.000 0.834 43 L CB -0.751 41.279 42.059 -0.049 0.000 0.944 43 L HN 0.311 nan 8.230 nan 0.000 0.451 44 S N -1.626 114.048 115.700 -0.044 0.000 2.597 44 S HA 0.310 4.779 4.470 -0.000 0.000 0.224 44 S C 1.491 176.078 174.600 -0.022 0.000 0.955 44 S CA 0.243 58.426 58.200 -0.030 0.000 0.933 44 S CB -0.148 63.035 63.200 -0.029 0.000 0.788 44 S HN 0.490 nan 8.310 nan 0.000 0.488 45 G N 0.477 109.263 108.800 -0.024 0.000 2.184 45 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 45 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 45 G C 0.678 175.579 174.900 0.003 0.000 0.975 45 G CA -0.063 45.035 45.100 -0.002 0.000 0.642 45 G HN 1.421 nan 8.290 nan 0.000 0.536 46 A N 0.026 122.836 122.820 -0.017 0.000 2.370 46 A HA 0.651 4.971 4.320 -0.000 0.000 0.238 46 A C 2.215 179.787 177.584 -0.019 0.000 1.289 46 A CA 1.450 53.480 52.037 -0.013 0.000 0.885 46 A CB -0.639 18.351 19.000 -0.018 0.000 0.961 46 A HN 2.547 nan 8.150 nan 0.000 0.499 47 G N -0.671 108.115 108.800 -0.024 0.000 2.569 47 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.259 47 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.259 47 G C -0.278 174.559 174.900 -0.104 0.000 1.263 47 G CA 0.118 45.213 45.100 -0.009 0.000 0.928 47 G HN 0.806 nan 8.290 nan 0.000 0.572 48 L N 1.072 122.289 121.223 -0.010 0.000 2.362 48 L HA 0.637 4.977 4.340 -0.000 0.000 0.275 48 L C 0.999 177.892 176.870 0.039 0.000 0.998 48 L CA 0.234 55.089 54.840 0.024 0.000 0.820 48 L CB 2.201 44.303 42.059 0.072 0.000 1.270 48 L HN 1.353 nan 8.230 nan 0.000 0.415 49 S N -0.766 115.004 115.700 0.117 0.000 2.389 49 S HA 0.114 4.584 4.470 -0.000 0.000 0.261 49 S C -0.063 174.690 174.600 0.255 0.000 0.992 49 S CA -0.616 57.715 58.200 0.218 0.000 1.497 49 S CB 0.109 63.387 63.200 0.130 0.000 1.217 49 S HN 0.520 nan 8.310 nan 0.000 0.633 50 D N 1.946 122.474 120.400 0.214 0.000 2.382 50 D HA 0.386 5.026 4.640 -0.000 0.000 0.240 50 D C -0.595 175.876 176.300 0.284 0.000 1.146 50 D CA 0.423 54.520 54.000 0.162 0.000 0.897 50 D CB 1.739 42.520 40.800 -0.033 0.000 1.197 50 D HN 0.135 nan 8.370 nan 0.000 0.432 51 V N 3.243 123.270 119.914 0.189 0.000 2.444 51 V HA 0.300 4.420 4.120 -0.000 0.000 0.294 51 V C 0.087 176.247 176.094 0.110 0.000 1.022 51 V CA -0.826 61.594 62.300 0.199 0.000 0.850 51 V CB 1.584 33.467 31.823 0.101 0.000 0.992 51 V HN 0.461 nan 8.190 nan 0.000 0.426 52 N N 3.981 122.773 118.700 0.152 0.000 2.577 52 N HA 0.722 5.462 4.740 -0.000 0.000 0.285 52 N C -0.992 174.554 175.510 0.059 0.000 1.309 52 N CA -0.724 52.388 53.050 0.103 0.000 0.798 52 N CB 2.666 41.226 38.487 0.122 0.000 1.463 52 N HN 0.671 nan 8.380 nan 0.000 0.518 53 M N 1.096 120.709 119.600 0.022 0.000 2.378 53 M HA 0.526 5.006 4.480 -0.000 0.000 0.289 53 M C -1.920 174.392 176.300 0.020 0.000 1.136 53 M CA -0.505 54.797 55.300 0.003 0.000 0.917 53 M CB 1.879 34.474 32.600 -0.007 0.000 1.669 53 M HN 0.458 nan 8.290 nan 0.000 0.461 54 I N 5.024 125.617 120.570 0.039 0.000 2.441 54 I HA 0.515 4.685 4.170 -0.000 0.000 0.295 54 I C -1.332 174.851 176.117 0.110 0.000 0.994 54 I CA -0.741 60.564 61.300 0.008 0.000 1.144 54 I CB 1.665 39.657 38.000 -0.014 0.000 1.314 54 I HN 0.729 nan 8.210 nan 0.000 0.445 55 Y N 3.506 123.770 120.300 -0.060 0.000 2.562 55 Y HA 0.915 5.465 4.550 -0.000 0.000 0.345 55 Y C -0.241 175.609 175.900 -0.083 0.000 1.045 55 Y CA -1.082 56.999 58.100 -0.032 0.000 1.028 55 Y CB 1.299 39.770 38.460 0.019 0.000 1.297 55 Y HN 0.526 nan 8.280 nan 0.000 0.463 56 G N 0.542 109.307 108.800 -0.059 0.000 2.597 56 G HA2 0.497 4.457 3.960 -0.000 0.000 0.317 56 G HA3 0.497 4.457 3.960 -0.000 0.000 0.317 56 G C -1.146 173.702 174.900 -0.087 0.000 1.230 56 G CA -1.291 43.664 45.100 -0.242 0.000 0.996 56 G HN 0.742 nan 8.290 nan 0.000 0.490 57 S N -0.722 114.885 115.700 -0.156 0.000 2.558 57 S HA 0.010 4.480 4.470 -0.000 0.000 0.287 57 S C 0.504 175.153 174.600 0.082 0.000 1.321 57 S CA -0.147 58.109 58.200 0.093 0.000 1.048 57 S CB 0.726 63.948 63.200 0.036 0.000 0.844 57 S HN 0.525 nan 8.310 nan 0.000 0.512 58 I N 2.076 122.718 120.570 0.120 0.000 2.496 58 I HA 0.429 4.599 4.170 -0.000 0.000 0.285 58 I C 1.240 177.399 176.117 0.070 0.000 1.080 58 I CA 1.083 62.440 61.300 0.094 0.000 1.404 58 I CB -0.028 38.026 38.000 0.090 0.000 1.403 58 I HN 0.883 nan 8.210 nan 0.000 0.539 59 G N 5.995 114.834 108.800 0.065 0.000 2.320 59 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 59 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 59 G C 0.325 175.269 174.900 0.074 0.000 1.033 59 G CA -0.350 44.795 45.100 0.075 0.000 0.620 59 G HN 0.541 nan 8.290 nan 0.000 0.517 60 R N 0.672 121.187 120.500 0.025 0.000 2.438 60 R HA 0.572 4.912 4.340 -0.000 0.000 0.287 60 R C 0.631 176.924 176.300 -0.012 0.000 1.077 60 R CA 0.312 56.394 56.100 -0.029 0.000 1.034 60 R CB 1.031 31.275 30.300 -0.094 0.000 0.993 60 R HN 1.043 nan 8.270 nan 0.000 0.459 61 V N -1.934 117.975 119.914 -0.009 0.000 3.001 61 V HA 0.831 4.951 4.120 -0.000 0.000 0.314 61 V C 0.807 176.900 176.094 -0.002 0.000 1.099 61 V CA -0.338 61.966 62.300 0.007 0.000 0.989 61 V CB 1.725 33.571 31.823 0.038 0.000 1.040 61 V HN 0.868 nan 8.190 nan 0.000 0.434 62 G N 2.111 110.921 108.800 0.016 0.000 2.198 62 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.257 62 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.257 62 G C 0.180 175.128 174.900 0.080 0.000 1.042 62 G CA 0.644 45.767 45.100 0.038 0.000 0.791 62 G HN 2.037 nan 8.290 nan 0.000 0.502 63 I N -3.721 116.865 120.570 0.027 0.000 3.927 63 I HA 0.574 4.744 4.170 -0.000 0.000 0.332 63 I C 1.393 177.494 176.117 -0.026 0.000 1.485 63 I CA 0.163 61.435 61.300 -0.047 0.000 1.131 63 I CB 0.264 38.099 38.000 -0.274 0.000 1.092 63 I HN 1.052 nan 8.210 nan 0.000 0.410 64 G N 2.005 110.854 108.800 0.082 0.000 2.131 64 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.223 64 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.223 64 G C 0.754 175.663 174.900 0.014 0.000 0.990 64 G CA 0.350 45.502 45.100 0.085 0.000 0.671 64 G HN 0.477 nan 8.290 nan 0.000 0.521 65 K N -0.404 119.989 120.400 -0.012 0.000 2.002 65 K HA -0.064 4.256 4.320 -0.000 0.000 0.209 65 K C 2.615 179.236 176.600 0.034 0.000 1.048 65 K CA 1.958 58.238 56.287 -0.011 0.000 0.930 65 K CB -0.293 32.199 32.500 -0.013 0.000 0.714 65 K HN 0.352 nan 8.250 nan 0.000 0.438 66 T N 0.520 115.104 114.554 0.050 0.000 2.770 66 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 66 T C 1.959 176.681 174.700 0.037 0.000 1.039 66 T CA 1.615 63.761 62.100 0.076 0.000 1.142 66 T CB -0.331 68.580 68.868 0.071 0.000 0.868 66 T HN 0.251 nan 8.240 nan 0.000 0.435 67 T N 2.621 117.186 114.554 0.018 0.000 2.684 67 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 67 T C 1.902 176.634 174.700 0.054 0.000 1.036 67 T CA 1.051 63.155 62.100 0.007 0.000 1.148 67 T CB -0.542 68.320 68.868 -0.011 0.000 0.863 67 T HN 0.102 nan 8.240 nan 0.000 0.436 68 L N 1.303 122.559 121.223 0.055 0.000 2.042 68 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 68 L C 2.599 179.546 176.870 0.128 0.000 1.076 68 L CA 2.002 56.897 54.840 0.091 0.000 0.749 68 L CB -1.050 41.038 42.059 0.049 0.000 0.893 68 L HN 0.238 nan 8.230 nan 0.000 0.432 69 A N -0.751 122.128 122.820 0.098 0.000 1.877 69 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 69 A C 2.348 179.985 177.584 0.087 0.000 1.186 69 A CA 2.012 54.111 52.037 0.104 0.000 0.620 69 A CB -0.499 18.573 19.000 0.120 0.000 0.822 69 A HN 0.502 nan 8.150 nan 0.000 0.443 70 K N -1.711 118.731 120.400 0.071 0.000 2.057 70 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 70 K C 1.792 178.407 176.600 0.024 0.000 1.050 70 K CA 1.454 57.748 56.287 0.013 0.000 0.935 70 K CB -0.293 32.164 32.500 -0.071 0.000 0.715 70 K HN 0.509 nan 8.250 nan 0.000 0.439 71 F N 2.011 121.924 119.950 -0.062 0.000 2.146 71 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 71 F C 2.156 177.934 175.800 -0.037 0.000 1.096 71 F CA 1.460 59.422 58.000 -0.064 0.000 1.275 71 F CB -0.386 38.576 39.000 -0.063 0.000 1.008 71 F HN -0.088 nan 8.300 nan 0.000 0.480 72 T N 0.324 114.938 114.554 0.099 0.000 2.635 72 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 72 T C 2.131 176.775 174.700 -0.094 0.000 1.040 72 T CA 1.963 64.084 62.100 0.034 0.000 1.156 72 T CB -0.754 68.194 68.868 0.133 0.000 0.863 72 T HN 0.133 nan 8.240 nan 0.000 0.430 73 V N 1.502 121.351 119.914 -0.108 0.000 2.287 73 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 73 V C 2.489 178.465 176.094 -0.197 0.000 1.053 73 V CA 1.935 64.133 62.300 -0.170 0.000 1.027 73 V CB -0.584 31.155 31.823 -0.139 0.000 0.646 73 V HN 0.464 nan 8.190 nan 0.000 0.447 74 K N -0.272 119.987 120.400 -0.235 0.000 2.074 74 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 74 K C 2.422 178.828 176.600 -0.324 0.000 1.048 74 K CA 1.526 57.642 56.287 -0.284 0.000 0.926 74 K CB -0.113 32.182 32.500 -0.341 0.000 0.713 74 K HN 0.290 nan 8.250 nan 0.000 0.444 75 R N 0.225 120.475 120.500 -0.417 0.000 2.092 75 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 75 R C 2.316 178.511 176.300 -0.175 0.000 1.119 75 R CA 1.075 56.976 56.100 -0.331 0.000 0.970 75 R CB -0.492 29.598 30.300 -0.351 0.000 0.864 75 R HN 0.123 nan 8.270 nan 0.000 0.440 76 V N 0.536 120.364 119.914 -0.142 0.000 2.287 76 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 76 V C 2.475 178.502 176.094 -0.112 0.000 1.053 76 V CA 2.031 64.273 62.300 -0.097 0.000 1.027 76 V CB -0.591 31.164 31.823 -0.113 0.000 0.646 76 V HN 0.318 nan 8.190 nan 0.000 0.447 77 S N -0.510 115.109 115.700 -0.136 0.000 2.359 77 S HA -0.255 4.215 4.470 -0.000 0.000 0.224 77 S C 1.934 176.472 174.600 -0.104 0.000 1.035 77 S CA 2.124 60.253 58.200 -0.119 0.000 1.018 77 S CB -0.254 62.867 63.200 -0.132 0.000 0.876 77 S HN 0.820 nan 8.310 nan 0.000 0.448 78 E N 1.129 121.258 120.200 -0.120 0.000 2.047 78 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 78 E C 2.365 178.921 176.600 -0.073 0.000 0.987 78 E CA 1.075 57.417 56.400 -0.096 0.000 0.799 78 E CB -0.363 29.273 29.700 -0.107 0.000 0.752 78 E HN 0.544 nan 8.360 nan 0.000 0.449 79 A N 1.735 124.510 122.820 -0.076 0.000 1.933 79 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 79 A C 2.445 179.999 177.584 -0.050 0.000 1.175 79 A CA 1.578 53.582 52.037 -0.054 0.000 0.628 79 A CB -0.634 18.338 19.000 -0.046 0.000 0.814 79 A HN 0.298 nan 8.150 nan 0.000 0.444 80 A N -0.188 122.597 122.820 -0.060 0.000 1.969 80 A HA 0.222 4.542 4.320 -0.000 0.000 0.218 80 A C 2.448 180.011 177.584 -0.035 0.000 1.169 80 A CA 1.780 53.783 52.037 -0.057 0.000 0.635 80 A CB -0.862 18.093 19.000 -0.076 0.000 0.810 80 A HN 0.996 nan 8.150 nan 0.000 0.445 81 A N 0.015 122.813 122.820 -0.037 0.000 1.933 81 A HA -0.170 4.149 4.320 -0.000 0.000 0.218 81 A C 2.047 179.620 177.584 -0.019 0.000 1.175 81 A CA 1.920 53.942 52.037 -0.025 0.000 0.628 81 A CB -0.436 18.543 19.000 -0.036 0.000 0.814 81 A HN 0.514 nan 8.150 nan 0.000 0.444 82 K N -0.131 120.255 120.400 -0.023 0.000 2.160 82 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 82 K C 1.175 177.769 176.600 -0.011 0.000 1.047 82 K CA 1.470 57.746 56.287 -0.017 0.000 0.930 82 K CB -0.010 32.479 32.500 -0.019 0.000 0.720 82 K HN 0.413 nan 8.250 nan 0.000 0.450 83 E N -0.644 119.548 120.200 -0.013 0.000 2.465 83 E HA 0.054 4.404 4.350 -0.000 0.000 0.191 83 E C 0.764 177.368 176.600 0.006 0.000 1.053 83 E CA 0.531 56.928 56.400 -0.006 0.000 0.869 83 E CB 0.613 30.305 29.700 -0.014 0.000 0.977 83 E HN 0.439 nan 8.360 nan 0.000 0.483 84 G N 1.592 110.397 108.800 0.008 0.000 2.160 84 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.251 84 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.251 84 G C 0.879 175.807 174.900 0.048 0.000 1.008 84 G CA 0.642 45.755 45.100 0.022 0.000 0.724 84 G HN 0.360 nan 8.290 nan 0.000 0.514 85 L N -0.569 120.685 121.223 0.053 0.000 2.102 85 L HA 0.168 4.508 4.340 -0.000 0.000 0.202 85 L C 1.491 178.478 176.870 0.196 0.000 1.076 85 L CA 1.461 56.376 54.840 0.126 0.000 0.761 85 L CB -0.327 41.773 42.059 0.068 0.000 0.921 85 L HN 0.452 nan 8.230 nan 0.000 0.444 86 T N -0.105 114.510 114.554 0.102 0.000 2.058 86 T HA -0.091 4.259 4.350 -0.000 0.000 0.581 86 T C -0.619 174.128 174.700 0.078 0.000 0.892 86 T CA 0.290 62.408 62.100 0.029 0.000 3.090 86 T CB -1.192 67.631 68.868 -0.075 0.000 1.855 86 T HN 0.195 nan 8.240 nan 0.000 0.478 87 V N 3.541 123.456 119.914 0.002 0.000 2.384 87 V HA 0.691 4.811 4.120 -0.000 0.000 0.287 87 V C 0.261 176.302 176.094 -0.087 0.000 1.020 87 V CA -0.865 61.435 62.300 0.000 0.000 0.850 87 V CB 1.432 33.251 31.823 -0.006 0.000 0.987 87 V HN 0.629 nan 8.190 nan 0.000 0.436 88 K N 5.009 125.352 120.400 -0.094 0.000 2.098 88 K HA 0.509 4.829 4.320 -0.000 0.000 0.257 88 K C -0.793 175.742 176.600 -0.110 0.000 0.999 88 K CA -0.513 55.697 56.287 -0.128 0.000 0.924 88 K CB 1.308 33.720 32.500 -0.147 0.000 1.028 88 K HN 0.823 nan 8.250 nan 0.000 0.466 89 Q N 0.189 119.923 119.800 -0.109 0.000 2.333 89 Q HA 0.570 4.910 4.340 -0.000 0.000 0.267 89 Q C -1.218 174.745 176.000 -0.061 0.000 1.012 89 Q CA -0.881 54.868 55.803 -0.089 0.000 0.824 89 Q CB 2.229 30.916 28.738 -0.085 0.000 1.290 89 Q HN 0.683 nan 8.270 nan 0.000 0.449 90 A N 2.494 125.290 122.820 -0.040 0.000 2.355 90 A HA 0.619 4.939 4.320 -0.000 0.000 0.317 90 A C -1.977 175.644 177.584 0.062 0.000 1.094 90 A CA -0.535 51.502 52.037 -0.001 0.000 0.764 90 A CB 0.930 19.914 19.000 -0.027 0.000 1.230 90 A HN 0.731 nan 8.150 nan 0.000 0.448 91 Y N 2.323 122.605 120.300 -0.030 0.000 2.350 91 Y HA 0.615 5.165 4.550 -0.000 0.000 0.338 91 Y C -1.244 174.661 175.900 0.008 0.000 0.961 91 Y CA -0.679 57.414 58.100 -0.011 0.000 1.100 91 Y CB 1.812 40.261 38.460 -0.018 0.000 1.179 91 Y HN 0.497 nan 8.280 nan 0.000 0.454 92 V N 6.160 125.706 119.914 -0.614 0.000 2.577 92 V HA 0.293 4.413 4.120 -0.000 0.000 0.303 92 V C -0.860 174.877 176.094 -0.596 0.000 1.042 92 V CA -1.113 60.935 62.300 -0.420 0.000 0.872 92 V CB 1.748 33.475 31.823 -0.160 0.000 0.998 92 V HN 0.799 nan 8.190 nan 0.000 0.423 93 N N 3.194 121.680 118.700 -0.357 0.000 2.462 93 N HA 0.356 5.096 4.740 -0.000 0.000 0.242 93 N C 0.769 176.242 175.510 -0.061 0.000 1.010 93 N CA 0.097 53.032 53.050 -0.190 0.000 0.939 93 N CB 1.983 40.489 38.487 0.031 0.000 1.127 93 N HN 0.817 nan 8.380 nan 0.000 0.509 94 A N 4.165 126.936 122.820 -0.081 0.000 2.209 94 A HA -0.023 4.297 4.320 -0.000 0.000 0.212 94 A C 1.416 179.048 177.584 0.079 0.000 1.158 94 A CA 0.333 52.356 52.037 -0.022 0.000 0.742 94 A CB -0.548 18.422 19.000 -0.052 0.000 0.790 94 A HN 0.633 nan 8.150 nan 0.000 0.472 95 F N 1.095 121.019 119.950 -0.044 0.000 2.161 95 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 95 F C 1.795 177.577 175.800 -0.030 0.000 1.089 95 F CA 0.929 58.904 58.000 -0.042 0.000 1.282 95 F CB -0.616 38.365 39.000 -0.030 0.000 1.010 95 F HN 0.364 nan 8.300 nan 0.000 0.485 96 N N -0.132 118.683 118.700 0.192 0.000 2.413 96 N HA 0.247 4.986 4.740 -0.000 0.000 0.207 96 N C -0.259 175.289 175.510 0.063 0.000 1.206 96 N CA 0.443 53.553 53.050 0.100 0.000 0.832 96 N CB 0.187 38.730 38.487 0.094 0.000 1.037 96 N HN 0.041 nan 8.380 nan 0.000 0.467 97 A N 1.060 123.918 122.820 0.062 0.000 2.686 97 A HA 0.264 4.584 4.320 -0.000 0.000 0.299 97 A C -1.877 175.732 177.584 0.041 0.000 1.151 97 A CA -0.832 51.233 52.037 0.046 0.000 0.851 97 A CB 0.994 20.012 19.000 0.031 0.000 1.448 97 A HN -0.103 nan 8.150 nan 0.000 0.404 98 P HA -0.155 nan 4.420 nan 0.000 0.215 98 P C 0.266 177.583 177.300 0.029 0.000 1.157 98 P CA 1.795 64.912 63.100 0.028 0.000 0.874 98 P CB -0.106 31.609 31.700 0.026 0.000 0.790 99 N N -1.988 116.744 118.700 0.053 0.000 2.453 99 N HA 0.190 4.930 4.740 -0.000 0.000 0.290 99 N C 0.479 176.035 175.510 0.076 0.000 1.250 99 N CA -0.898 52.190 53.050 0.064 0.000 0.815 99 N CB 0.048 38.587 38.487 0.087 0.000 1.381 99 N HN -0.262 nan 8.380 nan 0.000 0.510 100 L N -0.222 121.047 121.223 0.077 0.000 2.083 100 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 100 L C 1.901 178.823 176.870 0.086 0.000 1.083 100 L CA 1.543 56.425 54.840 0.070 0.000 0.752 100 L CB -0.932 41.167 42.059 0.066 0.000 0.899 100 L HN 0.738 nan 8.230 nan 0.000 0.433 101 Y N -0.223 120.090 120.300 0.021 0.000 2.114 101 Y HA -0.325 4.225 4.550 -0.000 0.000 0.282 101 Y C 2.351 178.266 175.900 0.025 0.000 1.165 101 Y CA 2.506 60.620 58.100 0.024 0.000 1.148 101 Y CB -0.591 37.880 38.460 0.019 0.000 0.972 101 Y HN 0.187 nan 8.280 nan 0.000 0.504 102 T N 1.137 115.750 114.554 0.098 0.000 2.737 102 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 102 T C 1.935 176.605 174.700 -0.049 0.000 1.038 102 T CA 1.891 64.000 62.100 0.015 0.000 1.144 102 T CB -0.489 68.440 68.868 0.101 0.000 0.866 102 T HN 0.349 nan 8.240 nan 0.000 0.434 103 I N 0.950 121.511 120.570 -0.014 0.000 2.151 103 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 103 I C 2.316 178.412 176.117 -0.036 0.000 1.080 103 I CA 1.379 62.671 61.300 -0.013 0.000 1.339 103 I CB -0.440 37.568 38.000 0.013 0.000 1.039 103 I HN 0.202 nan 8.210 nan 0.000 0.409 104 L N 0.176 121.362 121.223 -0.063 0.000 2.046 104 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 104 L C 2.784 179.575 176.870 -0.130 0.000 1.077 104 L CA 1.877 56.670 54.840 -0.078 0.000 0.747 104 L CB -0.753 41.255 42.059 -0.085 0.000 0.896 104 L HN 0.421 nan 8.230 nan 0.000 0.432 105 S N -0.249 115.306 115.700 -0.242 0.000 2.406 105 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 105 S C 1.951 176.492 174.600 -0.099 0.000 1.020 105 S CA 0.575 58.649 58.200 -0.210 0.000 0.965 105 S CB -0.555 62.450 63.200 -0.325 0.000 0.798 105 S HN 0.338 nan 8.310 nan 0.000 0.488 106 L N 0.739 121.917 121.223 -0.076 0.000 2.046 106 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 106 L C 2.600 179.454 176.870 -0.027 0.000 1.077 106 L CA 1.460 56.280 54.840 -0.034 0.000 0.747 106 L CB -0.635 41.414 42.059 -0.018 0.000 0.896 106 L HN 0.312 nan 8.230 nan 0.000 0.432 107 I N -0.584 119.970 120.570 -0.027 0.000 2.226 107 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 107 I C 2.610 178.711 176.117 -0.026 0.000 1.100 107 I CA 1.483 62.773 61.300 -0.017 0.000 1.374 107 I CB -0.375 37.629 38.000 0.007 0.000 1.057 107 I HN 0.196 nan 8.210 nan 0.000 0.413 108 V N 0.485 120.386 119.914 -0.022 0.000 2.358 108 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 108 V C 2.541 178.618 176.094 -0.029 0.000 1.047 108 V CA 1.595 63.890 62.300 -0.008 0.000 1.035 108 V CB -0.602 31.235 31.823 0.024 0.000 0.658 108 V HN 0.323 nan 8.190 nan 0.000 0.452 109 R N -0.338 120.145 120.500 -0.028 0.000 2.113 109 R HA -0.247 4.093 4.340 -0.000 0.000 0.244 109 R C 2.614 178.887 176.300 -0.045 0.000 1.142 109 R CA 2.763 58.848 56.100 -0.025 0.000 0.953 109 R CB -0.488 29.803 30.300 -0.015 0.000 0.860 109 R HN 0.671 nan 8.270 nan 0.000 0.438 110 Q N -0.865 118.905 119.800 -0.051 0.000 2.167 110 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 110 Q C 2.073 177.992 176.000 -0.135 0.000 0.970 110 Q CA 1.815 57.578 55.803 -0.067 0.000 0.855 110 Q CB 0.065 28.780 28.738 -0.038 0.000 0.911 110 Q HN 0.525 nan 8.270 nan 0.000 0.438 111 T N -3.735 110.696 114.554 -0.205 0.000 2.995 111 T HA 0.052 4.402 4.350 -0.000 0.000 0.269 111 T C 1.557 175.990 174.700 -0.445 0.000 1.091 111 T CA 0.886 62.724 62.100 -0.437 0.000 1.128 111 T CB 0.013 68.438 68.868 -0.737 0.000 0.891 111 T HN 0.460 nan 8.240 nan 0.000 0.492 112 G N 0.365 109.030 108.800 -0.224 0.000 2.212 112 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.266 112 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.266 112 G C 0.096 174.996 174.900 -0.000 0.000 0.978 112 G CA 0.248 45.284 45.100 -0.107 0.000 0.632 112 G HN 0.711 nan 8.290 nan 0.000 0.537 113 Y N 1.460 121.769 120.300 0.016 0.000 2.511 113 Y HA 0.366 4.916 4.550 0.000 0.000 0.332 113 Y C -1.426 174.477 175.900 0.006 0.000 1.177 113 Y CA -1.473 56.634 58.100 0.011 0.000 1.422 113 Y CB 0.828 39.295 38.460 0.011 0.000 1.271 113 Y HN 0.037 nan 8.280 nan 0.000 0.550 114 P HA 0.257 nan 4.420 nan 0.000 0.256 114 P C -0.796 176.549 177.300 0.074 0.000 1.689 114 P CA 0.362 63.517 63.100 0.092 0.000 1.124 114 P CB -0.077 31.661 31.700 0.063 0.000 1.766 115 I N 2.263 122.880 120.570 0.080 0.000 2.436 115 I HA 0.234 4.403 4.170 -0.000 0.000 0.289 115 I C 0.201 176.347 176.117 0.049 0.000 1.010 115 I CA -0.983 60.355 61.300 0.062 0.000 1.098 115 I CB 2.296 40.345 38.000 0.081 0.000 1.266 115 I HN 0.068 nan 8.210 nan 0.000 0.434 116 Q N 4.970 124.796 119.800 0.044 0.000 2.295 116 Q HA 0.197 4.537 4.340 -0.000 0.000 0.259 116 Q C -0.059 175.975 176.000 0.056 0.000 0.976 116 Q CA 0.337 56.169 55.803 0.047 0.000 0.923 116 Q CB 1.679 30.443 28.738 0.044 0.000 1.185 116 Q HN 0.553 nan 8.270 nan 0.000 0.410 117 V N 4.376 124.327 119.914 0.062 0.000 3.565 117 V HA 0.234 4.354 4.120 -0.000 0.000 0.260 117 V C 0.362 176.574 176.094 0.196 0.000 1.231 117 V CA 0.164 62.513 62.300 0.081 0.000 1.100 117 V CB 0.010 31.824 31.823 -0.015 0.000 0.807 117 V HN 0.737 nan 8.190 nan 0.000 0.454 118 R N 0.542 121.131 120.500 0.147 0.000 2.504 118 R HA 0.197 4.537 4.340 -0.000 0.000 0.291 118 R C 1.434 177.807 176.300 0.122 0.000 0.974 118 R CA 0.993 57.174 56.100 0.136 0.000 1.077 118 R CB -0.112 30.234 30.300 0.078 0.000 0.926 118 R HN 0.522 nan 8.270 nan 0.000 0.407 119 G N 1.758 110.613 108.800 0.091 0.000 2.200 119 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.267 119 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.267 119 G C 0.142 175.091 174.900 0.081 0.000 0.993 119 G CA 0.473 45.596 45.100 0.038 0.000 0.701 119 G HN 0.818 nan 8.290 nan 0.000 0.524 120 A N 0.476 123.405 122.820 0.182 0.000 2.289 120 A HA 0.742 5.062 4.320 -0.000 0.000 0.298 120 A C -1.510 176.209 177.584 0.226 0.000 1.208 120 A CA -1.292 50.846 52.037 0.169 0.000 0.845 120 A CB 0.870 19.958 19.000 0.146 0.000 1.125 120 A HN 0.165 nan 8.150 nan 0.000 0.517 121 P HA 0.193 nan 4.420 nan 0.000 0.269 121 P C 1.042 178.442 177.300 0.166 0.000 1.215 121 P CA 0.455 63.639 63.100 0.141 0.000 0.780 121 P CB 0.780 32.526 31.700 0.077 0.000 0.898 122 A N 2.465 125.393 122.820 0.180 0.000 1.903 122 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 122 A C 1.928 179.563 177.584 0.084 0.000 1.191 122 A CA 2.112 54.228 52.037 0.132 0.000 0.638 122 A CB -1.680 17.392 19.000 0.121 0.000 0.823 122 A HN 0.603 nan 8.150 nan 0.000 0.451 123 L N 0.040 121.308 121.223 0.075 0.000 2.012 123 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 123 L C 1.681 178.584 176.870 0.055 0.000 1.073 123 L CA 2.808 57.683 54.840 0.059 0.000 0.748 123 L CB -0.784 41.305 42.059 0.049 0.000 0.891 123 L HN 0.350 nan 8.230 nan 0.000 0.431 124 D N -0.232 120.204 120.400 0.059 0.000 2.149 124 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 124 D C 2.273 178.604 176.300 0.053 0.000 0.990 124 D CA 1.861 55.894 54.000 0.054 0.000 0.839 124 D CB -0.192 40.644 40.800 0.059 0.000 0.948 124 D HN 0.476 nan 8.370 nan 0.000 0.460 125 I N -0.093 120.511 120.570 0.056 0.000 2.315 125 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 125 I C 2.119 178.262 176.117 0.044 0.000 1.117 125 I CA 0.335 61.658 61.300 0.039 0.000 1.404 125 I CB -0.057 37.944 38.000 0.002 0.000 1.071 125 I HN 0.027 nan 8.210 nan 0.000 0.419 126 L N 1.010 122.263 121.223 0.050 0.000 2.056 126 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 126 L C 2.424 179.328 176.870 0.055 0.000 1.078 126 L CA 1.880 56.755 54.840 0.058 0.000 0.749 126 L CB -0.565 41.530 42.059 0.060 0.000 0.901 126 L HN 0.081 nan 8.230 nan 0.000 0.433 127 K N -1.045 119.383 120.400 0.047 0.000 2.026 127 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 127 K C 2.074 178.696 176.600 0.037 0.000 1.048 127 K CA 1.314 57.625 56.287 0.039 0.000 0.929 127 K CB -0.388 32.131 32.500 0.032 0.000 0.713 127 K HN 0.389 nan 8.250 nan 0.000 0.439 128 A N 1.388 124.230 122.820 0.038 0.000 1.933 128 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 128 A C 2.061 179.664 177.584 0.032 0.000 1.175 128 A CA 1.146 53.201 52.037 0.029 0.000 0.628 128 A CB -0.459 18.561 19.000 0.033 0.000 0.814 128 A HN 0.154 nan 8.150 nan 0.000 0.444 129 L N -0.166 121.095 121.223 0.062 0.000 1.994 129 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 129 L C 2.568 179.488 176.870 0.084 0.000 1.071 129 L CA 1.766 56.666 54.840 0.100 0.000 0.745 129 L CB -0.898 41.226 42.059 0.108 0.000 0.892 129 L HN 0.192 nan 8.230 nan 0.000 0.431 130 V N -0.227 119.735 119.914 0.079 0.000 2.287 130 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 130 V C 2.316 178.454 176.094 0.074 0.000 1.053 130 V CA 2.062 64.414 62.300 0.088 0.000 1.027 130 V CB -0.648 31.227 31.823 0.087 0.000 0.646 130 V HN 0.431 nan 8.190 nan 0.000 0.447 131 D N -0.076 120.354 120.400 0.050 0.000 2.104 131 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 131 D C 2.153 178.459 176.300 0.010 0.000 0.994 131 D CA 1.382 55.422 54.000 0.067 0.000 0.830 131 D CB -0.265 40.556 40.800 0.034 0.000 0.959 131 D HN 0.394 nan 8.370 nan 0.000 0.452 132 N N -0.312 118.312 118.700 -0.127 0.000 2.244 132 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 132 N C 1.944 177.185 175.510 -0.449 0.000 1.016 132 N CA 0.441 53.246 53.050 -0.409 0.000 0.866 132 N CB 0.018 38.095 38.487 -0.684 0.000 0.980 132 N HN 0.243 nan 8.380 nan 0.000 0.430 133 L N -0.010 121.113 121.223 -0.168 0.000 2.056 133 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 133 L C 2.473 179.274 176.870 -0.114 0.000 1.078 133 L CA 1.061 55.867 54.840 -0.056 0.000 0.749 133 L CB -0.587 41.516 42.059 0.075 0.000 0.901 133 L HN 0.181 nan 8.230 nan 0.000 0.433 134 Y N 0.317 120.523 120.300 -0.157 0.000 2.114 134 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 134 Y C 2.373 178.165 175.900 -0.179 0.000 1.143 134 Y CA 1.672 59.682 58.100 -0.150 0.000 1.135 134 Y CB -0.580 37.823 38.460 -0.095 0.000 0.980 134 Y HN -0.158 nan 8.280 nan 0.000 0.499 135 V N 1.101 120.702 119.914 -0.521 0.000 2.332 135 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 135 V C 2.267 178.054 176.094 -0.512 0.000 1.055 135 V CA 2.406 64.356 62.300 -0.583 0.000 1.038 135 V CB -0.560 31.061 31.823 -0.337 0.000 0.651 135 V HN 0.455 nan 8.190 nan 0.000 0.450 136 E N -0.595 119.301 120.200 -0.508 0.000 2.299 136 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 136 E C 0.925 177.210 176.600 -0.525 0.000 0.998 136 E CA 0.348 56.383 56.400 -0.609 0.000 0.851 136 E CB -0.230 28.906 29.700 -0.941 0.000 0.795 136 E HN 0.616 nan 8.360 nan 0.000 0.492 137 N N 1.127 119.590 118.700 -0.395 0.000 2.758 137 N HA -0.188 4.551 4.740 -0.000 0.000 0.248 137 N C -1.269 174.152 175.510 -0.147 0.000 1.076 137 N CA 0.605 53.496 53.050 -0.266 0.000 0.696 137 N CB -2.000 36.384 38.487 -0.172 0.000 0.979 137 N HN 0.390 nan 8.380 nan 0.000 0.550 138 H N -0.632 118.278 119.070 -0.268 0.000 2.567 138 H HA 0.467 5.023 4.556 -0.000 0.000 0.345 138 H C -0.462 174.624 175.328 -0.404 0.000 1.169 138 H CA -0.731 55.201 56.048 -0.195 0.000 1.227 138 H CB 0.866 30.656 29.762 0.047 0.000 1.607 138 H HN 0.110 nan 8.280 nan 0.000 0.534 139 Y N 0.666 121.045 120.300 0.132 0.000 2.509 139 Y HA 0.363 4.913 4.550 -0.000 0.000 0.341 139 Y C -0.748 175.158 175.900 0.009 0.000 1.038 139 Y CA -1.057 57.076 58.100 0.055 0.000 1.089 139 Y CB 1.730 40.195 38.460 0.009 0.000 1.241 139 Y HN 0.299 nan 8.280 nan 0.000 0.468 140 L N 3.598 124.900 121.223 0.132 0.000 2.409 140 L HA 0.626 4.966 4.340 -0.000 0.000 0.272 140 L C -2.143 174.665 176.870 -0.103 0.000 0.980 140 L CA -0.782 54.060 54.840 0.003 0.000 0.826 140 L CB 1.574 43.636 42.059 0.005 0.000 1.268 140 L HN 0.570 nan 8.230 nan 0.000 0.407 141 L N 6.675 127.804 121.223 -0.155 0.000 2.316 141 L HA 0.607 4.947 4.340 -0.000 0.000 0.280 141 L C -1.125 175.613 176.870 -0.219 0.000 1.006 141 L CA -0.405 54.282 54.840 -0.256 0.000 0.836 141 L CB 1.606 43.474 42.059 -0.318 0.000 1.221 141 L HN 0.403 nan 8.230 nan 0.000 0.418 142 V N 6.747 126.496 119.914 -0.274 0.000 2.383 142 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 142 V C 0.474 176.559 176.094 -0.014 0.000 1.036 142 V CA -0.447 61.774 62.300 -0.131 0.000 0.889 142 V CB 1.175 32.923 31.823 -0.126 0.000 0.985 142 V HN 0.563 nan 8.190 nan 0.000 0.459 143 I N 6.141 126.716 120.570 0.008 0.000 2.325 143 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 143 I C -0.270 175.814 176.117 -0.055 0.000 1.019 143 I CA -0.119 61.197 61.300 0.026 0.000 1.302 143 I CB 0.866 38.944 38.000 0.130 0.000 1.401 143 I HN 0.391 nan 8.210 nan 0.000 0.485 144 L N 6.230 127.449 121.223 -0.006 0.000 2.272 144 L HA 0.351 4.691 4.340 -0.000 0.000 0.284 144 L C -0.121 176.728 176.870 -0.036 0.000 1.045 144 L CA -0.426 54.401 54.840 -0.021 0.000 0.842 144 L CB 0.616 42.750 42.059 0.126 0.000 1.224 144 L HN 0.534 nan 8.230 nan 0.000 0.430 145 D N 3.146 123.442 120.400 -0.173 0.000 2.312 145 D HA 0.074 4.714 4.640 -0.000 0.000 0.248 145 D C 0.474 176.705 176.300 -0.116 0.000 1.086 145 D CA 0.060 53.989 54.000 -0.118 0.000 0.948 145 D CB 0.981 41.685 40.800 -0.161 0.000 1.162 145 D HN 0.382 nan 8.370 nan 0.000 0.446 146 E N 1.456 121.573 120.200 -0.139 0.000 2.360 146 E HA -0.285 4.065 4.350 -0.000 0.000 0.238 146 E C 0.796 177.285 176.600 -0.185 0.000 1.186 146 E CA 0.137 56.350 56.400 -0.311 0.000 0.719 146 E CB -1.873 27.385 29.700 -0.737 0.000 1.236 146 E HN 0.519 nan 8.360 nan 0.000 0.386 147 F N 1.903 121.744 119.950 -0.181 0.000 2.250 147 F HA -0.242 4.285 4.527 -0.000 0.000 0.301 147 F C 2.597 178.314 175.800 -0.138 0.000 1.077 147 F CA 2.143 60.063 58.000 -0.134 0.000 1.348 147 F CB 0.158 39.105 39.000 -0.089 0.000 1.040 147 F HN 0.183 nan 8.300 nan 0.000 0.509 148 Q N 0.582 120.307 119.800 -0.126 0.000 2.226 148 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 148 Q C 2.065 177.895 176.000 -0.282 0.000 0.975 148 Q CA 1.972 57.646 55.803 -0.214 0.000 0.866 148 Q CB -1.648 27.027 28.738 -0.105 0.000 0.915 148 Q HN 0.531 nan 8.270 nan 0.000 0.440 149 S N -0.275 115.279 115.700 -0.243 0.000 2.453 149 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 149 S C 1.944 176.422 174.600 -0.203 0.000 1.005 149 S CA 0.658 58.774 58.200 -0.140 0.000 0.949 149 S CB -0.334 62.891 63.200 0.042 0.000 0.774 149 S HN 0.368 nan 8.310 nan 0.000 0.510 150 M N 0.291 119.678 119.600 -0.355 0.000 2.562 150 M HA 0.249 4.729 4.480 -0.000 0.000 0.257 150 M C 1.313 177.345 176.300 -0.445 0.000 1.099 150 M CA 0.753 55.810 55.300 -0.405 0.000 1.099 150 M CB -0.139 32.116 32.600 -0.576 0.000 1.427 150 M HN 0.370 nan 8.290 nan 0.000 0.489 151 L N -1.466 119.454 121.223 -0.504 0.000 2.470 151 L HA 0.094 4.434 4.340 -0.000 0.000 0.219 151 L C 1.000 177.576 176.870 -0.490 0.000 1.071 151 L CA 0.053 54.596 54.840 -0.495 0.000 0.850 151 L CB 0.185 41.864 42.059 -0.633 0.000 1.040 151 L HN 0.114 nan 8.230 nan 0.000 0.475 152 S N -1.031 114.437 115.700 -0.387 0.000 3.158 152 S HA 0.479 4.949 4.470 -0.000 0.000 0.215 152 S C 0.015 174.542 174.600 -0.122 0.000 1.359 152 S CA -0.451 57.604 58.200 -0.242 0.000 0.974 152 S CB 0.795 63.874 63.200 -0.202 0.000 1.336 152 S HN 0.081 nan 8.310 nan 0.000 0.488 153 S N 2.283 117.927 115.700 -0.093 0.000 2.545 153 S HA 0.431 4.901 4.470 -0.000 0.000 0.259 153 S C -2.414 172.168 174.600 -0.029 0.000 1.092 153 S CA -0.870 57.296 58.200 -0.056 0.000 1.054 153 S CB 1.152 64.311 63.200 -0.069 0.000 1.146 153 S HN 0.287 nan 8.310 nan 0.000 0.447 154 P HA -0.009 nan 4.420 nan 0.000 0.218 154 P C 1.454 178.754 177.300 0.001 0.000 1.149 154 P CA 0.609 63.711 63.100 0.002 0.000 0.817 154 P CB 0.171 31.873 31.700 0.004 0.000 0.785 155 R N -0.749 119.750 120.500 -0.003 0.000 2.193 155 R HA 0.003 4.343 4.340 -0.000 0.000 0.229 155 R C 0.592 176.896 176.300 0.007 0.000 1.110 155 R CA 0.759 56.861 56.100 0.003 0.000 0.988 155 R CB -0.533 29.770 30.300 0.005 0.000 0.871 155 R HN 0.308 nan 8.270 nan 0.000 0.458 156 I N 0.569 121.137 120.570 -0.003 0.000 2.378 156 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 156 I C -0.235 175.884 176.117 0.004 0.000 0.992 156 I CA -0.612 60.687 61.300 -0.002 0.000 1.154 156 I CB 1.916 39.900 38.000 -0.027 0.000 1.315 156 I HN -0.111 nan 8.210 nan 0.000 0.448 157 A N 4.567 127.398 122.820 0.018 0.000 2.301 157 A HA 0.691 5.011 4.320 -0.000 0.000 0.298 157 A C 1.267 178.876 177.584 0.042 0.000 1.185 157 A CA 0.068 52.121 52.037 0.027 0.000 0.830 157 A CB 0.996 20.009 19.000 0.022 0.000 1.112 157 A HN 0.965 nan 8.150 nan 0.000 0.508 158 A N 1.953 124.807 122.820 0.056 0.000 1.935 158 A HA -0.304 4.016 4.320 -0.000 0.000 0.224 158 A C 1.887 179.537 177.584 0.110 0.000 1.324 158 A CA 2.424 54.513 52.037 0.087 0.000 0.686 158 A CB -0.743 18.304 19.000 0.078 0.000 0.837 158 A HN 0.956 nan 8.150 nan 0.000 0.481 159 E N -0.424 119.811 120.200 0.057 0.000 2.153 159 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 159 E C 1.126 177.777 176.600 0.084 0.000 0.988 159 E CA 1.435 57.851 56.400 0.025 0.000 0.811 159 E CB -0.664 29.014 29.700 -0.038 0.000 0.746 159 E HN 0.642 nan 8.360 nan 0.000 0.466 160 D N 1.567 122.011 120.400 0.072 0.000 2.084 160 D HA -0.053 4.587 4.640 -0.000 0.000 0.196 160 D C 2.382 178.733 176.300 0.085 0.000 0.985 160 D CA 0.732 54.774 54.000 0.071 0.000 0.826 160 D CB -0.369 40.461 40.800 0.051 0.000 0.978 160 D HN 0.171 nan 8.370 nan 0.000 0.456 161 L N 0.013 121.286 121.223 0.083 0.000 2.043 161 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 161 L C 2.526 179.441 176.870 0.076 0.000 1.075 161 L CA 1.205 56.085 54.840 0.067 0.000 0.752 161 L CB -0.499 41.608 42.059 0.079 0.000 0.891 161 L HN 0.083 nan 8.230 nan 0.000 0.432 162 Y N 1.195 121.495 120.300 -0.001 0.000 2.097 162 Y HA -0.343 4.207 4.550 -0.000 0.000 0.282 162 Y C 3.030 178.922 175.900 -0.014 0.000 1.152 162 Y CA 2.351 60.449 58.100 -0.003 0.000 1.136 162 Y CB -0.536 37.928 38.460 0.007 0.000 0.975 162 Y HN 0.353 nan 8.280 nan 0.000 0.498 163 T N -1.713 112.994 114.554 0.255 0.000 2.857 163 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 163 T C 1.908 176.645 174.700 0.061 0.000 1.048 163 T CA 1.183 63.378 62.100 0.157 0.000 1.139 163 T CB -0.977 67.958 68.868 0.111 0.000 0.874 163 T HN 0.296 nan 8.240 nan 0.000 0.455 164 L N 0.425 121.664 121.223 0.027 0.000 1.989 164 L HA 0.056 4.396 4.340 -0.000 0.000 0.211 164 L C 2.100 178.871 176.870 -0.165 0.000 1.071 164 L CA 1.732 56.552 54.840 -0.034 0.000 0.749 164 L CB -0.835 41.185 42.059 -0.064 0.000 0.890 164 L HN 0.217 nan 8.230 nan 0.000 0.431 165 L N -0.738 120.340 121.223 -0.241 0.000 2.446 165 L HA 0.112 4.452 4.340 -0.000 0.000 0.219 165 L C 1.538 178.321 176.870 -0.145 0.000 1.116 165 L CA 0.999 55.622 54.840 -0.362 0.000 0.844 165 L CB -0.782 41.072 42.059 -0.343 0.000 0.970 165 L HN 0.307 nan 8.230 nan 0.000 0.457 166 R N -1.347 119.092 120.500 -0.102 0.000 2.865 166 R HA 0.145 4.485 4.340 -0.000 0.000 0.370 166 R C 1.497 177.795 176.300 -0.003 0.000 1.168 166 R CA -0.122 55.951 56.100 -0.046 0.000 1.058 166 R CB 0.641 30.878 30.300 -0.106 0.000 1.419 166 R HN -0.047 nan 8.270 nan 0.000 0.580 167 V N 0.614 120.488 119.914 -0.068 0.000 2.407 167 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 167 V C 1.552 177.550 176.094 -0.159 0.000 1.055 167 V CA 1.823 64.045 62.300 -0.131 0.000 1.049 167 V CB -0.181 31.538 31.823 -0.173 0.000 0.662 167 V HN 0.565 nan 8.190 nan 0.000 0.455 168 H N -0.174 118.964 119.070 0.112 0.000 2.555 168 H HA 0.060 4.615 4.556 -0.000 0.000 0.269 168 H C 2.093 177.462 175.328 0.068 0.000 0.988 168 H CA 1.291 57.390 56.048 0.085 0.000 1.178 168 H CB 0.179 29.993 29.762 0.086 0.000 1.373 168 H HN 0.642 nan 8.280 nan 0.000 0.588 169 E N 0.390 120.671 120.200 0.135 0.000 2.216 169 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 169 E C 1.709 178.363 176.600 0.090 0.000 0.973 169 E CA 0.102 56.568 56.400 0.108 0.000 0.851 169 E CB 0.451 30.215 29.700 0.108 0.000 0.804 169 E HN 0.438 nan 8.360 nan 0.000 0.477 170 E N 0.221 120.470 120.200 0.082 0.000 2.190 170 E HA 0.065 4.415 4.350 -0.000 0.000 0.191 170 E C 0.502 177.134 176.600 0.053 0.000 0.978 170 E CA 0.620 57.061 56.400 0.069 0.000 0.839 170 E CB 0.684 30.430 29.700 0.076 0.000 0.787 170 E HN 0.201 nan 8.360 nan 0.000 0.473 171 I N 2.368 122.969 120.570 0.053 0.000 2.623 171 I HA 0.223 4.393 4.170 -0.000 0.000 0.275 171 I C -2.634 173.525 176.117 0.070 0.000 1.108 171 I CA -1.949 59.380 61.300 0.048 0.000 1.120 171 I CB 1.667 39.691 38.000 0.040 0.000 1.249 171 I HN -0.250 nan 8.210 nan 0.000 0.500 172 P HA 0.163 nan 4.420 nan 0.000 0.275 172 P C -0.148 177.162 177.300 0.017 0.000 1.228 172 P CA -0.199 62.935 63.100 0.056 0.000 0.786 172 P CB 0.799 32.515 31.700 0.027 0.000 0.927 173 S N 1.942 117.646 115.700 0.008 0.000 2.603 173 S HA 0.285 4.755 4.470 -0.000 0.000 0.268 173 S C 1.226 175.708 174.600 -0.197 0.000 1.317 173 S CA -0.608 57.543 58.200 -0.082 0.000 1.012 173 S CB 0.930 64.101 63.200 -0.048 0.000 0.926 173 S HN 0.299 nan 8.310 nan 0.000 0.539 174 R N 0.810 121.062 120.500 -0.413 0.000 2.117 174 R HA -0.134 4.206 4.340 -0.000 0.000 0.243 174 R C 0.964 177.037 176.300 -0.379 0.000 1.143 174 R CA 1.930 57.733 56.100 -0.494 0.000 0.968 174 R CB -0.311 29.486 30.300 -0.838 0.000 0.863 174 R HN 0.902 nan 8.270 nan 0.000 0.444 175 D N -2.158 118.018 120.400 -0.372 0.000 2.369 175 D HA 0.088 4.728 4.640 -0.000 0.000 0.211 175 D C 0.920 177.191 176.300 -0.048 0.000 1.077 175 D CA 0.600 54.529 54.000 -0.120 0.000 0.842 175 D CB 0.386 41.203 40.800 0.030 0.000 0.947 175 D HN 0.212 nan 8.370 nan 0.000 0.509 176 G N 0.048 108.813 108.800 -0.059 0.000 2.168 176 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 176 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 176 G C 0.100 175.000 174.900 0.000 0.000 0.997 176 G CA 0.393 45.482 45.100 -0.018 0.000 0.708 176 G HN 0.398 nan 8.290 nan 0.000 0.520 177 V N 1.468 121.390 119.914 0.014 0.000 2.385 177 V HA 0.294 4.414 4.120 -0.000 0.000 0.269 177 V C 0.409 176.497 176.094 -0.011 0.000 1.043 177 V CA -1.317 61.004 62.300 0.034 0.000 0.906 177 V CB 1.091 32.969 31.823 0.091 0.000 0.995 177 V HN 0.336 nan 8.190 nan 0.000 0.467 178 N N 5.136 123.763 118.700 -0.122 0.000 2.447 178 N HA 0.172 4.912 4.740 -0.000 0.000 0.263 178 N C 0.693 176.096 175.510 -0.179 0.000 1.226 178 N CA 0.186 52.949 53.050 -0.478 0.000 0.906 178 N CB 0.678 38.740 38.487 -0.708 0.000 1.060 178 N HN 0.567 nan 8.380 nan 0.000 0.468 179 R N 1.455 121.933 120.500 -0.037 0.000 2.566 179 R HA 0.399 4.739 4.340 -0.000 0.000 0.388 179 R C -0.308 176.133 176.300 0.236 0.000 0.989 179 R CA -0.057 56.165 56.100 0.204 0.000 1.164 179 R CB 0.518 30.861 30.300 0.073 0.000 1.459 179 R HN 0.444 nan 8.270 nan 0.000 0.553 180 I N 0.404 121.159 120.570 0.309 0.000 2.512 180 I HA 0.466 4.636 4.170 -0.000 0.000 0.287 180 I C -0.038 176.112 176.117 0.056 0.000 1.069 180 I CA -0.950 60.425 61.300 0.125 0.000 1.056 180 I CB 2.226 40.243 38.000 0.029 0.000 1.229 180 I HN 0.003 nan 8.210 nan 0.000 0.429 181 G N 4.636 113.302 108.800 -0.224 0.000 2.714 181 G HA2 0.859 4.819 3.960 -0.000 0.000 0.292 181 G HA3 0.859 4.819 3.960 -0.000 0.000 0.292 181 G C -1.575 173.004 174.900 -0.535 0.000 1.308 181 G CA -0.479 44.527 45.100 -0.157 0.000 0.964 181 G HN 0.340 nan 8.290 nan 0.000 0.484 182 F N -0.904 119.121 119.950 0.125 0.000 2.601 182 F HA 0.548 5.075 4.527 -0.000 0.000 0.309 182 F C -0.342 175.516 175.800 0.096 0.000 1.089 182 F CA -0.763 57.263 58.000 0.043 0.000 0.940 182 F CB 2.724 41.725 39.000 0.001 0.000 1.273 182 F HN 0.215 nan 8.300 nan 0.000 0.450 183 L N 4.660 126.006 121.223 0.205 0.000 2.377 183 L HA 0.545 4.885 4.340 -0.000 0.000 0.270 183 L C -1.302 175.598 176.870 0.050 0.000 0.991 183 L CA -0.561 54.376 54.840 0.161 0.000 0.851 183 L CB 1.050 43.175 42.059 0.109 0.000 1.218 183 L HN 0.547 nan 8.230 nan 0.000 0.420 184 L N 5.012 126.196 121.223 -0.065 0.000 2.350 184 L HA 0.536 4.876 4.340 -0.000 0.000 0.275 184 L C -0.453 176.369 176.870 -0.080 0.000 1.099 184 L CA -0.820 53.880 54.840 -0.234 0.000 0.808 184 L CB 1.566 43.209 42.059 -0.694 0.000 1.149 184 L HN 0.245 nan 8.230 nan 0.000 0.442 185 V N 1.780 121.683 119.914 -0.020 0.000 2.443 185 V HA 0.717 4.837 4.120 -0.000 0.000 0.293 185 V C 0.060 176.199 176.094 0.074 0.000 1.021 185 V CA -0.473 61.850 62.300 0.038 0.000 0.848 185 V CB 1.359 33.211 31.823 0.049 0.000 0.998 185 V HN 0.902 nan 8.190 nan 0.000 0.424 186 A N 3.054 125.935 122.820 0.102 0.000 2.356 186 A HA 0.727 5.047 4.320 -0.000 0.000 0.323 186 A C 1.094 178.731 177.584 0.089 0.000 1.119 186 A CA 0.120 52.223 52.037 0.110 0.000 0.790 186 A CB 1.734 20.825 19.000 0.151 0.000 1.273 186 A HN 1.071 nan 8.150 nan 0.000 0.452 187 S N 0.309 116.037 115.700 0.047 0.000 2.402 187 S HA 0.028 4.498 4.470 -0.000 0.000 0.229 187 S C 0.360 175.026 174.600 0.110 0.000 1.021 187 S CA 1.457 59.689 58.200 0.053 0.000 0.974 187 S CB -0.694 62.530 63.200 0.040 0.000 0.800 187 S HN 1.002 nan 8.310 nan 0.000 0.484 188 D N -2.236 118.254 120.400 0.148 0.000 2.738 188 D HA 0.273 4.913 4.640 -0.000 0.000 0.308 188 D C 0.331 176.721 176.300 0.150 0.000 1.311 188 D CA -0.380 53.755 54.000 0.225 0.000 0.799 188 D CB 0.950 41.846 40.800 0.159 0.000 1.332 188 D HN -0.162 nan 8.370 nan 0.000 0.441 189 V N 0.328 120.329 119.914 0.146 0.000 2.546 189 V HA -0.264 3.856 4.120 -0.000 0.000 0.254 189 V C 2.027 178.071 176.094 -0.084 0.000 1.076 189 V CA 2.122 64.335 62.300 -0.145 0.000 1.087 189 V CB -0.656 31.156 31.823 -0.018 0.000 0.674 189 V HN 0.550 nan 8.190 nan 0.000 0.470 190 R N 0.071 120.580 120.500 0.015 0.000 2.120 190 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 190 R C 2.399 178.734 176.300 0.059 0.000 1.123 190 R CA 1.347 57.477 56.100 0.050 0.000 0.975 190 R CB -0.636 29.711 30.300 0.078 0.000 0.866 190 R HN 0.597 nan 8.270 nan 0.000 0.446 191 A N 1.316 124.150 122.820 0.024 0.000 1.940 191 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 191 A C 2.140 179.766 177.584 0.070 0.000 1.176 191 A CA 1.209 53.272 52.037 0.042 0.000 0.631 191 A CB -0.439 18.597 19.000 0.060 0.000 0.814 191 A HN 0.191 nan 8.150 nan 0.000 0.446 192 L N -0.745 120.453 121.223 -0.041 0.000 2.044 192 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 192 L C 2.911 179.780 176.870 -0.002 0.000 1.075 192 L CA 1.343 56.145 54.840 -0.064 0.000 0.747 192 L CB -0.538 41.380 42.059 -0.236 0.000 0.903 192 L HN 0.350 nan 8.230 nan 0.000 0.435 193 S N -0.649 115.050 115.700 -0.001 0.000 2.368 193 S HA -0.307 4.163 4.470 -0.000 0.000 0.226 193 S C 1.810 176.448 174.600 0.063 0.000 1.044 193 S CA 1.900 60.115 58.200 0.026 0.000 1.062 193 S CB -0.647 62.577 63.200 0.039 0.000 0.931 193 S HN 0.398 nan 8.310 nan 0.000 0.440 194 Y N 1.921 122.215 120.300 -0.010 0.000 2.070 194 Y HA -0.231 4.319 4.550 0.000 0.000 0.280 194 Y C 2.438 178.338 175.900 0.001 0.000 1.148 194 Y CA 1.841 59.940 58.100 -0.003 0.000 1.125 194 Y CB -0.447 38.011 38.460 -0.004 0.000 0.975 194 Y HN 0.134 nan 8.280 nan 0.000 0.492 195 M N -0.430 119.331 119.600 0.269 0.000 2.143 195 M HA -0.313 4.166 4.480 -0.000 0.000 0.258 195 M C 2.294 178.609 176.300 0.024 0.000 1.071 195 M CA 1.613 57.010 55.300 0.162 0.000 1.088 195 M CB -0.380 32.321 32.600 0.167 0.000 1.360 195 M HN 0.170 nan 8.290 nan 0.000 0.404 196 R N 0.458 120.959 120.500 0.002 0.000 2.075 196 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 196 R C 1.795 178.064 176.300 -0.052 0.000 1.126 196 R CA 1.489 57.577 56.100 -0.020 0.000 0.963 196 R CB -0.465 29.824 30.300 -0.018 0.000 0.858 196 R HN 0.473 nan 8.270 nan 0.000 0.435 197 E N -0.096 120.044 120.200 -0.100 0.000 2.230 197 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 197 E C 1.705 178.196 176.600 -0.182 0.000 0.987 197 E CA 0.831 57.153 56.400 -0.131 0.000 0.841 197 E CB 0.287 29.900 29.700 -0.145 0.000 0.783 197 E HN 0.243 nan 8.360 nan 0.000 0.481 198 K N 0.737 120.973 120.400 -0.272 0.000 2.262 198 K HA 0.033 4.353 4.320 -0.000 0.000 0.200 198 K C 1.246 177.789 176.600 -0.094 0.000 1.058 198 K CA 0.597 56.724 56.287 -0.266 0.000 0.974 198 K CB 0.312 32.475 32.500 -0.561 0.000 0.910 198 K HN 0.048 nan 8.250 nan 0.000 0.484 199 I N -1.772 118.777 120.570 -0.036 0.000 2.953 199 I HA 0.418 4.588 4.170 -0.000 0.000 0.325 199 I C -2.258 173.886 176.117 0.046 0.000 1.421 199 I CA -1.925 59.402 61.300 0.046 0.000 0.845 199 I CB 1.676 39.736 38.000 0.100 0.000 2.186 199 I HN -0.133 nan 8.210 nan 0.000 0.604 200 P HA -0.148 nan 4.420 nan 0.000 0.228 200 P C 1.025 178.336 177.300 0.018 0.000 1.151 200 P CA 1.278 64.388 63.100 0.016 0.000 0.770 200 P CB 0.337 32.042 31.700 0.008 0.000 0.786 201 Q N -0.339 119.489 119.800 0.048 0.000 2.245 201 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 201 Q C 2.238 178.152 176.000 -0.142 0.000 0.955 201 Q CA 1.037 56.857 55.803 0.029 0.000 0.870 201 Q CB -0.345 28.532 28.738 0.233 0.000 0.945 201 Q HN 0.242 nan 8.270 nan 0.000 0.461 202 V N -0.387 119.453 119.914 -0.123 0.000 2.426 202 V HA -0.103 4.017 4.120 -0.000 0.000 0.242 202 V C 2.108 178.155 176.094 -0.078 0.000 1.036 202 V CA 1.454 63.650 62.300 -0.174 0.000 1.044 202 V CB -0.031 31.721 31.823 -0.118 0.000 0.688 202 V HN 0.198 nan 8.190 nan 0.000 0.462 203 E N 1.523 121.713 120.200 -0.017 0.000 2.130 203 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 203 E C 2.297 178.886 176.600 -0.018 0.000 0.998 203 E CA 2.042 58.440 56.400 -0.003 0.000 0.806 203 E CB -0.298 29.410 29.700 0.014 0.000 0.738 203 E HN 0.893 nan 8.360 nan 0.000 0.459 204 S N 0.021 115.706 115.700 -0.024 0.000 2.419 204 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 204 S C 1.874 176.460 174.600 -0.024 0.000 1.016 204 S CA 1.013 59.202 58.200 -0.018 0.000 0.974 204 S CB -0.197 62.995 63.200 -0.013 0.000 0.786 204 S HN 0.096 nan 8.310 nan 0.000 0.492 205 Q N 0.972 120.742 119.800 -0.051 0.000 2.439 205 Q HA 0.250 4.590 4.340 -0.000 0.000 0.211 205 Q C 0.123 176.115 176.000 -0.014 0.000 0.978 205 Q CA 0.533 56.310 55.803 -0.043 0.000 0.897 205 Q CB -0.535 28.152 28.738 -0.084 0.000 0.956 205 Q HN 0.708 nan 8.270 nan 0.000 0.483 206 I N -0.112 120.450 120.570 -0.014 0.000 2.396 206 I HA 0.094 4.264 4.170 -0.000 0.000 0.289 206 I C 1.337 177.476 176.117 0.036 0.000 1.056 206 I CA -0.101 61.202 61.300 0.005 0.000 1.365 206 I CB 1.377 39.370 38.000 -0.013 0.000 1.407 206 I HN 0.102 nan 8.210 nan 0.000 0.509 207 G N 6.559 115.391 108.800 0.054 0.000 2.453 207 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.215 207 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.215 207 G C 0.061 175.072 174.900 0.184 0.000 1.147 207 G CA 0.449 45.592 45.100 0.071 0.000 0.802 207 G HN 0.430 nan 8.290 nan 0.000 0.535 208 F N 0.577 120.512 119.950 -0.025 0.000 2.607 208 F HA 0.590 5.117 4.527 0.000 0.000 0.322 208 F C -1.225 174.598 175.800 0.038 0.000 1.176 208 F CA -1.897 56.100 58.000 -0.005 0.000 0.977 208 F CB 1.767 40.743 39.000 -0.039 0.000 1.242 208 F HN -0.252 nan 8.300 nan 0.000 0.465 209 K N 6.227 126.519 120.400 -0.179 0.000 2.389 209 K HA 0.513 4.833 4.320 -0.000 0.000 0.261 209 K C -1.485 174.916 176.600 -0.331 0.000 1.014 209 K CA -0.759 55.456 56.287 -0.120 0.000 0.920 209 K CB 1.511 34.070 32.500 0.099 0.000 1.149 209 K HN 0.451 nan 8.250 nan 0.000 0.444 210 L N 3.923 124.891 121.223 -0.425 0.000 2.265 210 L HA 0.223 4.563 4.340 -0.000 0.000 0.289 210 L C -0.659 175.931 176.870 -0.468 0.000 1.033 210 L CA -0.336 54.200 54.840 -0.506 0.000 0.814 210 L CB 0.599 42.349 42.059 -0.514 0.000 1.203 210 L HN 0.599 nan 8.230 nan 0.000 0.423 211 H N 5.837 124.535 119.070 -0.619 0.000 2.604 211 H HA 0.284 4.840 4.556 0.000 0.000 0.306 211 H C -1.331 173.718 175.328 -0.464 0.000 1.075 211 H CA -0.806 54.734 56.048 -0.846 0.000 1.357 211 H CB 1.267 30.638 29.762 -0.651 0.000 1.426 211 H HN 0.422 nan 8.280 nan 0.000 0.470 212 L N 9.269 129.980 121.223 -0.853 0.000 2.264 212 L HA 0.332 4.672 4.340 -0.000 0.000 0.289 212 L C -2.088 174.262 176.870 -0.868 0.000 1.044 212 L CA -2.113 52.333 54.840 -0.656 0.000 0.807 212 L CB 1.318 43.111 42.059 -0.442 0.000 1.192 212 L HN 0.643 nan 8.230 nan 0.000 0.425 213 P HA 0.371 nan 4.420 nan 0.000 0.283 213 P C -1.109 175.945 177.300 -0.410 0.000 1.278 213 P CA -0.776 62.081 63.100 -0.404 0.000 0.834 213 P CB 1.126 32.736 31.700 -0.149 0.000 1.150 214 A N 0.777 123.430 122.820 -0.279 0.000 2.425 214 A HA 0.222 4.542 4.320 -0.000 0.000 0.242 214 A C -0.339 177.103 177.584 -0.236 0.000 1.077 214 A CA -0.034 51.838 52.037 -0.274 0.000 0.781 214 A CB -0.800 18.101 19.000 -0.164 0.000 1.020 214 A HN 0.462 nan 8.150 nan 0.000 0.494 215 Y N 1.209 121.482 120.300 -0.045 0.000 2.346 215 Y HA 0.226 4.776 4.550 -0.000 0.000 0.330 215 Y C 1.078 176.979 175.900 0.003 0.000 1.178 215 Y CA 0.346 58.434 58.100 -0.020 0.000 1.331 215 Y CB 0.880 39.332 38.460 -0.013 0.000 1.253 215 Y HN 0.599 nan 8.280 nan 0.000 0.529 216 K N 0.356 120.870 120.400 0.191 0.000 2.127 216 K HA 0.130 4.450 4.320 -0.000 0.000 0.240 216 K C 1.174 177.852 176.600 0.130 0.000 1.024 216 K CA 0.154 56.516 56.287 0.125 0.000 0.918 216 K CB 0.926 33.480 32.500 0.091 0.000 1.108 216 K HN 0.757 nan 8.250 nan 0.000 0.485 217 S N 0.609 116.370 115.700 0.100 0.000 2.383 217 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 217 S C 1.803 176.467 174.600 0.108 0.000 1.026 217 S CA 0.809 59.067 58.200 0.098 0.000 0.981 217 S CB -0.135 63.108 63.200 0.071 0.000 0.818 217 S HN 0.456 nan 8.310 nan 0.000 0.472 218 R N 1.182 121.735 120.500 0.088 0.000 2.091 218 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 218 R C 2.380 178.754 176.300 0.123 0.000 1.136 218 R CA 1.872 58.029 56.100 0.095 0.000 0.959 218 R CB -0.300 30.036 30.300 0.059 0.000 0.856 218 R HN 0.687 nan 8.270 nan 0.000 0.437 219 E N 0.309 120.564 120.200 0.092 0.000 2.112 219 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 219 E C 2.104 178.655 176.600 -0.082 0.000 0.979 219 E CA 0.529 56.950 56.400 0.035 0.000 0.814 219 E CB -0.017 29.755 29.700 0.119 0.000 0.762 219 E HN 0.229 nan 8.360 nan 0.000 0.460 220 L N 0.426 121.627 121.223 -0.037 0.000 2.079 220 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 220 L C 2.529 179.371 176.870 -0.046 0.000 1.081 220 L CA 1.415 56.212 54.840 -0.071 0.000 0.752 220 L CB -0.510 41.575 42.059 0.045 0.000 0.896 220 L HN 0.228 nan 8.230 nan 0.000 0.433 221 Y N 0.876 121.145 120.300 -0.052 0.000 2.089 221 Y HA -0.307 4.243 4.550 -0.000 0.000 0.282 221 Y C 2.737 178.595 175.900 -0.070 0.000 1.139 221 Y CA 2.355 60.430 58.100 -0.042 0.000 1.123 221 Y CB -0.515 37.937 38.460 -0.012 0.000 0.980 221 Y HN 0.020 nan 8.280 nan 0.000 0.493 222 T N 1.633 116.169 114.554 -0.029 0.000 2.665 222 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 222 T C 1.932 176.492 174.700 -0.233 0.000 1.035 222 T CA 2.294 64.327 62.100 -0.111 0.000 1.151 222 T CB -0.587 68.274 68.868 -0.011 0.000 0.862 222 T HN 0.404 nan 8.240 nan 0.000 0.438 223 I N 0.449 120.875 120.570 -0.241 0.000 2.264 223 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 223 I C 2.223 178.168 176.117 -0.287 0.000 1.111 223 I CA 1.259 62.394 61.300 -0.274 0.000 1.382 223 I CB -0.368 37.430 38.000 -0.337 0.000 1.060 223 I HN 0.223 nan 8.210 nan 0.000 0.418 224 L N 0.110 121.141 121.223 -0.319 0.000 2.131 224 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 224 L C 2.591 179.173 176.870 -0.481 0.000 1.087 224 L CA 1.101 55.743 54.840 -0.329 0.000 0.767 224 L CB -0.540 41.358 42.059 -0.268 0.000 0.917 224 L HN 0.265 nan 8.230 nan 0.000 0.441 225 E N 0.225 120.054 120.200 -0.618 0.000 2.153 225 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 225 E C 2.152 178.472 176.600 -0.467 0.000 0.988 225 E CA 1.305 57.297 56.400 -0.680 0.000 0.811 225 E CB 0.063 29.398 29.700 -0.609 0.000 0.746 225 E HN 0.488 nan 8.360 nan 0.000 0.466 226 Q N -0.132 119.468 119.800 -0.332 0.000 2.049 226 Q HA -0.161 4.179 4.340 -0.000 0.000 0.198 226 Q C 2.125 177.968 176.000 -0.261 0.000 0.971 226 Q CA 0.815 56.482 55.803 -0.226 0.000 0.833 226 Q CB 0.073 28.708 28.738 -0.172 0.000 0.896 226 Q HN 0.058 nan 8.270 nan 0.000 0.434 227 R N 0.515 120.816 120.500 -0.331 0.000 2.091 227 R HA -0.075 4.265 4.340 -0.000 0.000 0.238 227 R C 2.143 178.201 176.300 -0.402 0.000 1.136 227 R CA 1.364 57.195 56.100 -0.449 0.000 0.959 227 R CB -1.376 28.570 30.300 -0.589 0.000 0.856 227 R HN 0.444 nan 8.270 nan 0.000 0.437 228 A N 1.140 123.679 122.820 -0.468 0.000 1.858 228 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 228 A C 2.078 179.462 177.584 -0.333 0.000 1.190 228 A CA 1.682 53.341 52.037 -0.629 0.000 0.617 228 A CB -0.485 17.551 19.000 -1.608 0.000 0.827 228 A HN 0.407 nan 8.150 nan 0.000 0.443 229 E N -0.317 119.744 120.200 -0.232 0.000 2.097 229 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 229 E C 1.901 178.521 176.600 0.034 0.000 1.000 229 E CA 1.446 57.879 56.400 0.056 0.000 0.804 229 E CB -0.290 29.447 29.700 0.061 0.000 0.740 229 E HN 0.646 nan 8.360 nan 0.000 0.454 230 L N -0.923 120.269 121.223 -0.051 0.000 2.270 230 L HA 0.046 4.386 4.340 -0.000 0.000 0.210 230 L C 2.240 179.084 176.870 -0.044 0.000 1.104 230 L CA 0.916 55.730 54.840 -0.044 0.000 0.804 230 L CB 0.010 42.021 42.059 -0.080 0.000 0.937 230 L HN 0.185 nan 8.230 nan 0.000 0.450 231 G N -0.825 107.950 108.800 -0.041 0.000 2.747 231 G HA2 0.282 4.242 3.960 -0.000 0.000 0.202 231 G HA3 0.282 4.242 3.960 -0.000 0.000 0.202 231 G C 0.583 175.650 174.900 0.278 0.000 1.090 231 G CA -0.245 44.917 45.100 0.104 0.000 0.779 231 G HN -0.011 nan 8.290 nan 0.000 0.535 232 L N 0.838 122.164 121.223 0.171 0.000 2.334 232 L HA 0.541 4.881 4.340 -0.000 0.000 0.272 232 L C 0.182 177.160 176.870 0.180 0.000 1.020 232 L CA -1.063 53.852 54.840 0.125 0.000 0.812 232 L CB 1.843 43.941 42.059 0.065 0.000 1.264 232 L HN -0.045 nan 8.230 nan 0.000 0.439 233 R N 0.787 121.364 120.500 0.128 0.000 2.537 233 R HA -0.013 4.327 4.340 -0.000 0.000 0.280 233 R C 0.341 176.735 176.300 0.157 0.000 1.058 233 R CA -0.481 55.689 56.100 0.117 0.000 1.057 233 R CB 0.579 30.913 30.300 0.057 0.000 0.973 233 R HN 0.542 nan 8.270 nan 0.000 0.438 234 D N 0.788 121.254 120.400 0.110 0.000 2.271 234 D HA -0.159 4.481 4.640 -0.000 0.000 0.207 234 D C 1.620 177.839 176.300 -0.136 0.000 0.983 234 D CA 1.908 55.927 54.000 0.031 0.000 0.878 234 D CB -0.023 40.780 40.800 0.004 0.000 0.920 234 D HN 0.668 nan 8.370 nan 0.000 0.479 235 T N -2.692 111.821 114.554 -0.069 0.000 3.067 235 T HA 0.057 4.407 4.350 -0.000 0.000 0.257 235 T C 2.014 176.665 174.700 -0.081 0.000 1.105 235 T CA 0.008 62.050 62.100 -0.096 0.000 1.104 235 T CB -0.170 68.668 68.868 -0.050 0.000 0.925 235 T HN -0.039 nan 8.240 nan 0.000 0.498 236 V N 1.053 120.957 119.914 -0.017 0.000 2.548 236 V HA 0.129 4.249 4.120 -0.000 0.000 0.249 236 V C 1.130 177.284 176.094 0.100 0.000 1.055 236 V CA 0.776 63.093 62.300 0.029 0.000 1.065 236 V CB -0.487 31.362 31.823 0.044 0.000 0.681 236 V HN 0.790 nan 8.190 nan 0.000 0.462 237 W N 0.022 121.330 121.300 0.014 0.000 2.950 237 W HA 0.725 5.384 4.660 -0.001 0.000 0.340 237 W C -0.966 175.675 176.519 0.204 0.000 1.139 237 W CA -0.933 56.484 57.345 0.120 0.000 1.188 237 W CB 1.337 30.828 29.460 0.051 0.000 1.426 237 W HN -0.080 nan 8.180 nan 0.000 0.531 238 E N 1.538 122.054 120.200 0.527 0.000 2.299 238 E HA 0.285 4.635 4.350 -0.000 0.000 0.265 238 E C -2.014 174.810 176.600 0.373 0.000 0.911 238 E CA -1.971 54.481 56.400 0.087 0.000 0.789 238 E CB 2.241 31.839 29.700 -0.170 0.000 1.246 238 E HN -0.053 nan 8.360 nan 0.000 0.427 239 P HA -0.255 nan 4.420 nan 0.000 0.217 239 P C 1.210 178.691 177.300 0.302 0.000 1.158 239 P CA 1.932 65.302 63.100 0.450 0.000 0.887 239 P CB 0.031 31.900 31.700 0.283 0.000 0.792 240 R N -1.674 118.860 120.500 0.057 0.000 2.159 240 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 240 R C 2.015 178.328 176.300 0.022 0.000 1.131 240 R CA 1.340 57.429 56.100 -0.018 0.000 0.982 240 R CB -1.557 28.665 30.300 -0.131 0.000 0.868 240 R HN 0.345 nan 8.270 nan 0.000 0.453 241 H N 1.419 120.581 119.070 0.153 0.000 2.357 241 H HA 0.010 4.567 4.556 0.001 0.000 0.301 241 H C 2.271 177.662 175.328 0.105 0.000 1.082 241 H CA 1.464 57.582 56.048 0.116 0.000 1.342 241 H CB -0.111 29.737 29.762 0.142 0.000 1.389 241 H HN 0.219 nan 8.280 nan 0.000 0.511 242 L N 0.306 121.698 121.223 0.281 0.000 2.109 242 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 242 L C 2.370 179.361 176.870 0.202 0.000 1.086 242 L CA 0.883 55.826 54.840 0.172 0.000 0.760 242 L CB -0.396 41.694 42.059 0.050 0.000 0.910 242 L HN 0.179 nan 8.230 nan 0.000 0.437 243 E N 0.705 121.059 120.200 0.256 0.000 2.118 243 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 243 E C 2.336 178.975 176.600 0.064 0.000 0.992 243 E CA 1.092 57.587 56.400 0.158 0.000 0.804 243 E CB -0.201 29.539 29.700 0.066 0.000 0.741 243 E HN 0.430 nan 8.360 nan 0.000 0.458 244 L N 0.426 121.679 121.223 0.050 0.000 2.081 244 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 244 L C 2.257 179.083 176.870 -0.074 0.000 1.080 244 L CA 1.104 55.944 54.840 0.000 0.000 0.754 244 L CB -0.362 41.714 42.059 0.028 0.000 0.893 244 L HN 0.197 nan 8.230 nan 0.000 0.433 245 I N -1.190 119.338 120.570 -0.070 0.000 2.296 245 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 245 I C 2.658 178.654 176.117 -0.200 0.000 1.087 245 I CA 1.128 62.299 61.300 -0.214 0.000 1.393 245 I CB -0.293 37.651 38.000 -0.093 0.000 1.093 245 I HN 0.220 nan 8.210 nan 0.000 0.421 246 S N 0.282 115.972 115.700 -0.018 0.000 2.399 246 S HA -0.192 4.278 4.470 -0.000 0.000 0.231 246 S C 1.562 176.179 174.600 0.028 0.000 1.022 246 S CA 1.332 59.563 58.200 0.050 0.000 0.983 246 S CB -0.548 62.731 63.200 0.133 0.000 0.803 246 S HN 0.326 nan 8.310 nan 0.000 0.480 247 D N 1.266 121.665 120.400 -0.002 0.000 2.178 247 D HA -0.023 4.617 4.640 -0.000 0.000 0.201 247 D C 1.872 178.165 176.300 -0.012 0.000 0.980 247 D CA 0.813 54.811 54.000 -0.002 0.000 0.842 247 D CB -0.201 40.593 40.800 -0.011 0.000 0.948 247 D HN 0.387 nan 8.370 nan 0.000 0.472 248 V N -0.751 119.114 119.914 -0.081 0.000 2.575 248 V HA -0.096 4.024 4.120 -0.000 0.000 0.242 248 V C 1.744 177.871 176.094 0.054 0.000 1.045 248 V CA 0.858 63.111 62.300 -0.080 0.000 1.065 248 V CB -0.586 31.089 31.823 -0.245 0.000 0.717 248 V HN 0.274 nan 8.190 nan 0.000 0.467 249 Y N 1.189 121.519 120.300 0.050 0.000 2.475 249 Y HA 0.263 4.813 4.550 -0.001 0.000 0.289 249 Y C 1.952 177.881 175.900 0.050 0.000 1.121 249 Y CA -0.137 57.993 58.100 0.050 0.000 1.257 249 Y CB -0.251 38.238 38.460 0.048 0.000 1.026 249 Y HN 0.358 nan 8.280 nan 0.000 0.555 250 G N 1.561 110.475 108.800 0.189 0.000 2.287 250 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.235 250 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.235 250 G C 0.699 175.664 174.900 0.107 0.000 1.258 250 G CA 0.063 45.245 45.100 0.137 0.000 0.884 250 G HN 0.502 nan 8.290 nan 0.000 0.518 251 E N 0.745 120.993 120.200 0.081 0.000 2.208 251 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 251 E C 1.466 178.097 176.600 0.051 0.000 0.988 251 E CA 1.583 58.008 56.400 0.042 0.000 0.828 251 E CB 0.007 29.706 29.700 -0.001 0.000 0.763 251 E HN 0.512 nan 8.360 nan 0.000 0.478 252 D N 0.693 121.128 120.400 0.058 0.000 2.371 252 D HA -0.117 4.523 4.640 -0.000 0.000 0.221 252 D C 0.894 177.228 176.300 0.058 0.000 0.986 252 D CA 0.601 54.634 54.000 0.055 0.000 0.899 252 D CB -0.059 40.770 40.800 0.050 0.000 0.902 252 D HN 0.186 nan 8.370 nan 0.000 0.530 253 K N -0.462 119.977 120.400 0.065 0.000 2.414 253 K HA 0.336 4.656 4.320 -0.000 0.000 0.204 253 K C 1.053 177.697 176.600 0.073 0.000 1.026 253 K CA 0.341 56.666 56.287 0.063 0.000 1.108 253 K CB 1.516 34.050 32.500 0.058 0.000 0.855 253 K HN 0.248 nan 8.250 nan 0.000 0.517 254 G N 1.123 109.971 108.800 0.080 0.000 2.176 254 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 254 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 254 G C 0.451 175.419 174.900 0.115 0.000 0.986 254 G CA -0.126 45.028 45.100 0.090 0.000 0.643 254 G HN 0.489 nan 8.290 nan 0.000 0.522 255 G N -0.709 108.163 108.800 0.119 0.000 2.528 255 G HA2 0.480 4.440 3.960 -0.000 0.000 0.289 255 G HA3 0.480 4.440 3.960 -0.000 0.000 0.289 255 G C 0.679 175.615 174.900 0.060 0.000 1.192 255 G CA 0.665 45.855 45.100 0.150 0.000 0.921 255 G HN 0.006 nan 8.290 nan 0.000 0.512 256 D N 0.483 120.903 120.400 0.034 0.000 2.565 256 D HA -0.214 4.426 4.640 -0.000 0.000 0.189 256 D C 2.273 178.500 176.300 -0.122 0.000 1.052 256 D CA 2.687 56.618 54.000 -0.116 0.000 0.889 256 D CB -0.393 40.353 40.800 -0.090 0.000 0.911 256 D HN 1.103 nan 8.370 nan 0.000 0.464 257 G N -0.418 108.383 108.800 0.002 0.000 2.198 257 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 257 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 257 G C 0.223 175.180 174.900 0.094 0.000 1.025 257 G CA 0.901 46.040 45.100 0.065 0.000 0.769 257 G HN 0.631 nan 8.290 nan 0.000 0.507 258 S N -0.311 115.406 115.700 0.028 0.000 2.452 258 S HA 0.701 5.171 4.470 -0.000 0.000 0.284 258 S C 1.570 176.205 174.600 0.059 0.000 1.171 258 S CA 0.598 58.814 58.200 0.027 0.000 1.064 258 S CB 1.156 64.311 63.200 -0.075 0.000 0.967 258 S HN 1.480 nan 8.310 nan 0.000 0.484 259 A N 5.554 128.452 122.820 0.131 0.000 1.968 259 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 259 A C 2.068 179.658 177.584 0.010 0.000 1.169 259 A CA 1.306 53.353 52.037 0.017 0.000 0.638 259 A CB -0.501 18.434 19.000 -0.110 0.000 0.812 259 A HN 0.935 nan 8.150 nan 0.000 0.446 260 R N -0.243 120.270 120.500 0.021 0.000 2.083 260 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 260 R C 2.290 178.590 176.300 0.002 0.000 1.137 260 R CA 2.022 58.132 56.100 0.017 0.000 0.951 260 R CB -0.356 29.955 30.300 0.018 0.000 0.851 260 R HN 0.446 nan 8.270 nan 0.000 0.434 261 R N -0.300 120.159 120.500 -0.069 0.000 2.081 261 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 261 R C 2.247 178.528 176.300 -0.032 0.000 1.131 261 R CA 1.678 57.671 56.100 -0.179 0.000 0.960 261 R CB -0.358 29.649 30.300 -0.489 0.000 0.856 261 R HN 0.411 nan 8.270 nan 0.000 0.436 262 A N 0.458 123.333 122.820 0.092 0.000 1.902 262 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 262 A C 2.120 179.815 177.584 0.185 0.000 1.181 262 A CA 1.309 53.536 52.037 0.316 0.000 0.623 262 A CB -0.458 18.697 19.000 0.257 0.000 0.818 262 A HN 0.326 nan 8.150 nan 0.000 0.443 263 I N -0.640 120.000 120.570 0.117 0.000 2.315 263 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 263 I C 2.275 178.521 176.117 0.216 0.000 1.117 263 I CA 0.838 62.228 61.300 0.150 0.000 1.404 263 I CB -0.089 37.963 38.000 0.087 0.000 1.071 263 I HN 0.153 nan 8.210 nan 0.000 0.419 264 V N 0.746 120.750 119.914 0.151 0.000 2.379 264 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 264 V C 2.668 178.829 176.094 0.111 0.000 1.044 264 V CA 1.789 64.162 62.300 0.121 0.000 1.036 264 V CB -0.860 31.009 31.823 0.077 0.000 0.664 264 V HN 0.473 nan 8.190 nan 0.000 0.453 265 A N 0.129 123.042 122.820 0.155 0.000 1.865 265 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 265 A C 2.182 179.808 177.584 0.070 0.000 1.191 265 A CA 2.311 54.435 52.037 0.144 0.000 0.623 265 A CB -0.722 18.422 19.000 0.240 0.000 0.826 265 A HN 0.448 nan 8.150 nan 0.000 0.444 266 L N 0.002 121.273 121.223 0.080 0.000 2.042 266 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 266 L C 2.293 179.098 176.870 -0.108 0.000 1.076 266 L CA 2.736 57.587 54.840 0.018 0.000 0.749 266 L CB -0.659 41.460 42.059 0.100 0.000 0.893 266 L HN 0.491 nan 8.230 nan 0.000 0.432 267 K N -0.902 119.431 120.400 -0.111 0.000 1.991 267 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 267 K C 2.136 178.685 176.600 -0.085 0.000 1.049 267 K CA 2.346 58.477 56.287 -0.260 0.000 0.932 267 K CB -0.270 32.153 32.500 -0.128 0.000 0.717 267 K HN 0.343 nan 8.250 nan 0.000 0.441 268 M N 0.207 119.791 119.600 -0.028 0.000 2.082 268 M HA -0.225 4.255 4.480 -0.000 0.000 0.258 268 M C 2.325 178.607 176.300 -0.030 0.000 1.069 268 M CA 1.859 57.154 55.300 -0.008 0.000 1.102 268 M CB -0.347 32.262 32.600 0.016 0.000 1.336 268 M HN 0.339 nan 8.290 nan 0.000 0.404 269 A N -0.479 122.310 122.820 -0.051 0.000 1.883 269 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 269 A C 2.260 179.770 177.584 -0.123 0.000 1.186 269 A CA 1.937 53.928 52.037 -0.077 0.000 0.624 269 A CB -1.335 17.616 19.000 -0.082 0.000 0.822 269 A HN 0.639 nan 8.150 nan 0.000 0.444 270 C N 0.271 119.455 119.300 -0.194 0.000 2.440 270 C HA -0.079 4.381 4.460 -0.000 0.000 0.278 270 C C 2.659 177.560 174.990 -0.148 0.000 1.295 270 C CA 1.048 59.879 59.018 -0.312 0.000 1.738 270 C CB -1.270 26.025 27.740 -0.742 0.000 1.987 270 C HN 0.832 nan 8.230 nan 0.000 0.492 271 E N 0.527 120.729 120.200 0.004 0.000 2.274 271 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 271 E C 1.877 178.483 176.600 0.009 0.000 0.996 271 E CA 0.905 57.347 56.400 0.070 0.000 0.840 271 E CB -0.395 29.360 29.700 0.093 0.000 0.772 271 E HN 0.623 nan 8.360 nan 0.000 0.491 272 M N 1.018 120.606 119.600 -0.020 0.000 2.175 272 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 272 M C 2.453 178.733 176.300 -0.034 0.000 1.063 272 M CA 1.546 56.832 55.300 -0.023 0.000 1.119 272 M CB -0.122 32.462 32.600 -0.027 0.000 1.377 272 M HN 0.290 nan 8.290 nan 0.000 0.415 273 A N -0.168 122.616 122.820 -0.059 0.000 1.897 273 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 273 A C 1.879 179.436 177.584 -0.045 0.000 1.181 273 A CA 1.581 53.579 52.037 -0.065 0.000 0.620 273 A CB -0.598 18.340 19.000 -0.104 0.000 0.821 273 A HN 0.454 nan 8.150 nan 0.000 0.443 274 E N -0.213 119.965 120.200 -0.036 0.000 2.023 274 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 274 E C 2.258 178.857 176.600 -0.001 0.000 1.003 274 E CA 1.273 57.669 56.400 -0.007 0.000 0.809 274 E CB -0.296 29.426 29.700 0.035 0.000 0.755 274 E HN 0.554 nan 8.360 nan 0.000 0.449 275 A N 0.432 123.254 122.820 0.002 0.000 1.986 275 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 275 A C 2.075 179.657 177.584 -0.003 0.000 1.171 275 A CA 1.750 53.787 52.037 0.001 0.000 0.640 275 A CB -0.486 18.514 19.000 0.001 0.000 0.811 275 A HN 0.281 nan 8.150 nan 0.000 0.451 276 M N -2.019 117.575 119.600 -0.009 0.000 2.558 276 M HA 0.138 4.618 4.480 -0.000 0.000 0.255 276 M C 1.499 177.793 176.300 -0.010 0.000 1.113 276 M CA 0.846 56.140 55.300 -0.010 0.000 1.097 276 M CB 0.154 32.745 32.600 -0.015 0.000 1.426 276 M HN 0.672 nan 8.290 nan 0.000 0.488 277 G N 1.272 110.066 108.800 -0.010 0.000 2.176 277 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.253 277 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.253 277 G C 0.192 175.084 174.900 -0.014 0.000 0.979 277 G CA -0.073 45.021 45.100 -0.009 0.000 0.641 277 G HN 0.373 nan 8.290 nan 0.000 0.530 278 R N 0.607 121.094 120.500 -0.022 0.000 2.694 278 R HA 0.421 4.761 4.340 -0.000 0.000 0.268 278 R C 1.083 177.363 176.300 -0.034 0.000 1.061 278 R CA 0.797 56.880 56.100 -0.029 0.000 1.133 278 R CB 0.302 30.579 30.300 -0.039 0.000 1.020 278 R HN 0.382 nan 8.270 nan 0.000 0.475 279 D N -0.938 119.442 120.400 -0.034 0.000 2.479 279 D HA 0.065 4.705 4.640 -0.000 0.000 0.218 279 D C -0.716 175.554 176.300 -0.050 0.000 1.177 279 D CA -0.346 53.630 54.000 -0.039 0.000 0.830 279 D CB 0.357 41.142 40.800 -0.024 0.000 1.014 279 D HN 0.330 nan 8.370 nan 0.000 0.503 280 S N -1.055 114.610 115.700 -0.058 0.000 2.651 280 S HA 0.632 5.102 4.470 -0.000 0.000 0.279 280 S C -0.368 174.162 174.600 -0.118 0.000 1.148 280 S CA -1.046 57.112 58.200 -0.070 0.000 0.837 280 S CB 1.330 64.508 63.200 -0.035 0.000 1.138 280 S HN 0.079 nan 8.310 nan 0.000 0.478 281 L N 2.105 123.209 121.223 -0.199 0.000 2.453 281 L HA 0.599 4.939 4.340 -0.000 0.000 0.261 281 L C 0.618 177.311 176.870 -0.295 0.000 1.179 281 L CA -0.270 54.363 54.840 -0.346 0.000 0.813 281 L CB 1.247 42.919 42.059 -0.645 0.000 1.110 281 L HN 1.014 nan 8.230 nan 0.000 0.466 282 S N -0.913 114.670 115.700 -0.194 0.000 2.632 282 S HA 0.341 4.811 4.470 -0.000 0.000 0.289 282 S C 0.308 174.938 174.600 0.051 0.000 1.115 282 S CA -0.918 57.286 58.200 0.006 0.000 0.889 282 S CB 1.756 64.965 63.200 0.014 0.000 1.116 282 S HN 0.640 nan 8.310 nan 0.000 0.486 283 E N 0.640 120.944 120.200 0.175 0.000 2.110 283 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 283 E C 0.721 177.362 176.600 0.068 0.000 0.988 283 E CA 1.379 57.874 56.400 0.158 0.000 0.804 283 E CB -0.216 29.556 29.700 0.120 0.000 0.745 283 E HN 0.626 nan 8.360 nan 0.000 0.458 284 D N 1.067 121.492 120.400 0.041 0.000 2.123 284 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 284 D C 2.107 178.412 176.300 0.007 0.000 0.992 284 D CA 0.916 54.927 54.000 0.020 0.000 0.833 284 D CB -0.259 40.549 40.800 0.013 0.000 0.954 284 D HN 0.178 nan 8.370 nan 0.000 0.455 285 L N 0.300 121.518 121.223 -0.008 0.000 2.093 285 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 285 L C 2.567 179.425 176.870 -0.021 0.000 1.085 285 L CA 0.518 55.343 54.840 -0.024 0.000 0.755 285 L CB -0.295 41.732 42.059 -0.052 0.000 0.904 285 L HN -0.067 nan 8.230 nan 0.000 0.435 286 V N -0.324 119.582 119.914 -0.014 0.000 2.307 286 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 286 V C 2.623 178.718 176.094 0.001 0.000 1.045 286 V CA 1.639 63.937 62.300 -0.004 0.000 1.024 286 V CB -0.548 31.296 31.823 0.036 0.000 0.651 286 V HN 0.381 nan 8.190 nan 0.000 0.449 287 R N 0.007 120.513 120.500 0.009 0.000 2.081 287 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 287 R C 2.383 178.686 176.300 0.005 0.000 1.131 287 R CA 1.603 57.704 56.100 0.001 0.000 0.960 287 R CB -0.342 29.963 30.300 0.009 0.000 0.856 287 R HN 0.341 nan 8.270 nan 0.000 0.436 288 K N 1.061 121.465 120.400 0.008 0.000 2.020 288 K HA -0.177 4.143 4.320 -0.000 0.000 0.212 288 K C 1.915 178.525 176.600 0.018 0.000 1.050 288 K CA 1.941 58.234 56.287 0.011 0.000 0.929 288 K CB -0.461 32.041 32.500 0.005 0.000 0.714 288 K HN 0.164 nan 8.250 nan 0.000 0.443 289 A N -0.013 122.816 122.820 0.015 0.000 1.908 289 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 289 A C 2.354 179.975 177.584 0.061 0.000 1.181 289 A CA 1.986 54.041 52.037 0.030 0.000 0.627 289 A CB -0.848 18.164 19.000 0.019 0.000 0.818 289 A HN 0.170 nan 8.150 nan 0.000 0.445 290 V N 0.632 120.570 119.914 0.040 0.000 2.490 290 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 290 V C 2.903 179.058 176.094 0.102 0.000 1.061 290 V CA 2.354 64.686 62.300 0.053 0.000 1.064 290 V CB -0.558 31.220 31.823 -0.076 0.000 0.670 290 V HN 0.846 nan 8.190 nan 0.000 0.461 291 S N -0.505 115.232 115.700 0.062 0.000 2.486 291 S HA -0.020 4.450 4.470 -0.000 0.000 0.220 291 S C 1.588 176.224 174.600 0.060 0.000 1.011 291 S CA 0.471 58.707 58.200 0.059 0.000 0.921 291 S CB -0.116 63.106 63.200 0.036 0.000 0.785 291 S HN 0.720 nan 8.310 nan 0.000 0.517 292 E N 1.504 121.738 120.200 0.056 0.000 2.400 292 E HA 0.055 4.405 4.350 -0.000 0.000 0.195 292 E C 0.364 177.000 176.600 0.060 0.000 1.012 292 E CA -0.114 56.315 56.400 0.048 0.000 0.875 292 E CB -0.443 29.278 29.700 0.035 0.000 0.859 292 E HN 0.626 nan 8.360 nan 0.000 0.498 293 N N 2.567 121.320 118.700 0.089 0.000 2.670 293 N HA -0.060 4.680 4.740 -0.000 0.000 0.296 293 N C -0.123 175.434 175.510 0.080 0.000 1.216 293 N CA 0.095 53.203 53.050 0.098 0.000 1.123 293 N CB 0.175 38.767 38.487 0.175 0.000 1.459 293 N HN 0.111 nan 8.380 nan 0.000 0.509 294 E N 1.173 121.403 120.200 0.051 0.000 2.405 294 E HA 0.058 4.408 4.350 -0.000 0.000 0.214 294 E C 0.066 176.680 176.600 0.023 0.000 1.101 294 E CA -0.249 56.175 56.400 0.040 0.000 1.254 294 E CB 0.565 30.286 29.700 0.035 0.000 1.240 294 E HN 0.482 nan 8.360 nan 0.000 0.439 295 A N 1.137 123.964 122.820 0.011 0.000 2.728 295 A HA 0.354 4.674 4.320 -0.000 0.000 0.258 295 A C 0.897 178.477 177.584 -0.006 0.000 1.454 295 A CA -0.175 51.863 52.037 0.002 0.000 1.146 295 A CB -0.381 18.615 19.000 -0.005 0.000 0.985 295 A HN 0.248 nan 8.150 nan 0.000 0.603 296 A N 0.519 123.342 122.820 0.005 0.000 2.524 296 A HA 0.398 4.718 4.320 -0.000 0.000 0.250 296 A C 0.864 178.458 177.584 0.017 0.000 1.078 296 A CA 0.354 52.398 52.037 0.012 0.000 0.761 296 A CB -0.130 18.880 19.000 0.018 0.000 1.012 296 A HN 0.743 nan 8.150 nan 0.000 0.500 297 S N 1.685 117.405 115.700 0.034 0.000 2.481 297 S HA 0.354 4.824 4.470 -0.000 0.000 0.282 297 S C -0.324 174.289 174.600 0.021 0.000 1.243 297 S CA -0.077 58.147 58.200 0.041 0.000 1.078 297 S CB -0.463 62.780 63.200 0.070 0.000 0.916 297 S HN 1.169 nan 8.310 nan 0.000 0.495 298 I N 4.922 125.501 120.570 0.015 0.000 2.576 298 I HA 0.323 4.493 4.170 -0.000 0.000 0.279 298 I C -1.054 175.063 176.117 0.000 0.000 1.114 298 I CA -0.130 61.166 61.300 -0.006 0.000 1.076 298 I CB 1.544 39.533 38.000 -0.019 0.000 1.212 298 I HN 0.597 nan 8.210 nan 0.000 0.472 299 Q N 4.524 124.312 119.800 -0.020 0.000 2.423 299 Q HA 0.220 4.560 4.340 -0.000 0.000 0.235 299 Q C 1.431 177.355 176.000 -0.127 0.000 1.100 299 Q CA 0.313 56.099 55.803 -0.027 0.000 0.908 299 Q CB 0.748 29.434 28.738 -0.087 0.000 1.312 299 Q HN 0.761 nan 8.270 nan 0.000 0.497 300 T N -1.511 113.029 114.554 -0.024 0.000 3.007 300 T HA -0.208 4.142 4.350 -0.000 0.000 0.270 300 T C 1.501 176.184 174.700 -0.029 0.000 1.107 300 T CA 1.467 63.548 62.100 -0.032 0.000 1.118 300 T CB -0.214 68.655 68.868 0.002 0.000 0.889 300 T HN 0.818 nan 8.240 nan 0.000 0.506 301 H N 0.182 119.255 119.070 0.004 0.000 2.421 301 H HA 0.118 4.674 4.556 -0.000 0.000 0.298 301 H C 2.144 177.482 175.328 0.017 0.000 1.087 301 H CA 1.481 57.534 56.048 0.007 0.000 1.330 301 H CB -0.417 29.350 29.762 0.009 0.000 1.388 301 H HN 0.282 nan 8.280 nan 0.000 0.526 302 E N 0.843 120.673 120.200 -0.618 0.000 2.072 302 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 302 E C 2.241 178.757 176.600 -0.141 0.000 0.985 302 E CA 0.943 57.132 56.400 -0.353 0.000 0.801 302 E CB -0.164 29.302 29.700 -0.390 0.000 0.750 302 E HN 0.604 nan 8.360 nan 0.000 0.452 303 L N 0.100 121.246 121.223 -0.128 0.000 2.131 303 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 303 L C 2.188 179.031 176.870 -0.045 0.000 1.087 303 L CA 0.936 55.730 54.840 -0.076 0.000 0.767 303 L CB -0.305 41.711 42.059 -0.072 0.000 0.917 303 L HN 0.092 nan 8.230 nan 0.000 0.441 304 E N 0.407 120.590 120.200 -0.028 0.000 2.265 304 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 304 E C 2.133 178.736 176.600 0.005 0.000 0.996 304 E CA 0.925 57.321 56.400 -0.007 0.000 0.832 304 E CB -0.049 29.659 29.700 0.013 0.000 0.756 304 E HN 0.476 nan 8.360 nan 0.000 0.491 305 A N 0.502 123.331 122.820 0.016 0.000 2.167 305 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 305 A C 0.734 178.342 177.584 0.040 0.000 1.151 305 A CA 0.324 52.384 52.037 0.039 0.000 0.735 305 A CB 0.072 19.111 19.000 0.064 0.000 0.802 305 A HN 0.014 nan 8.150 nan 0.000 0.467 306 L N 0.772 122.005 121.223 0.017 0.000 2.375 306 L HA 0.280 4.620 4.340 -0.000 0.000 0.271 306 L C 1.174 178.024 176.870 -0.034 0.000 1.107 306 L CA -0.176 54.670 54.840 0.011 0.000 0.806 306 L CB 0.997 43.048 42.059 -0.014 0.000 1.146 306 L HN 0.340 nan 8.230 nan 0.000 0.447 307 S N 2.026 117.693 115.700 -0.054 0.000 2.579 307 S HA 0.144 4.614 4.470 -0.000 0.000 0.275 307 S C 1.548 176.049 174.600 -0.166 0.000 1.345 307 S CA -0.413 57.732 58.200 -0.091 0.000 1.031 307 S CB 0.226 63.378 63.200 -0.080 0.000 0.892 307 S HN 0.458 nan 8.310 nan 0.000 0.529 308 I N 1.423 121.895 120.570 -0.163 0.000 2.181 308 I HA -0.277 3.893 4.170 -0.000 0.000 0.247 308 I C 2.602 178.500 176.117 -0.365 0.000 1.081 308 I CA 1.860 62.998 61.300 -0.269 0.000 1.340 308 I CB -0.434 37.385 38.000 -0.302 0.000 1.036 308 I HN 0.764 nan 8.210 nan 0.000 0.417 309 H N 0.586 119.484 119.070 -0.287 0.000 2.363 309 H HA -0.077 4.479 4.556 0.000 0.000 0.301 309 H C 2.131 177.227 175.328 -0.387 0.000 1.074 309 H CA 1.531 57.414 56.048 -0.276 0.000 1.354 309 H CB -0.115 29.493 29.762 -0.256 0.000 1.397 309 H HN 0.518 nan 8.280 nan 0.000 0.516 310 E N 0.693 120.596 120.200 -0.495 0.000 2.110 310 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 310 E C 2.070 178.559 176.600 -0.184 0.000 0.988 310 E CA 0.565 56.776 56.400 -0.316 0.000 0.804 310 E CB -0.092 29.477 29.700 -0.219 0.000 0.745 310 E HN 0.172 nan 8.360 nan 0.000 0.458 311 L N 1.065 122.173 121.223 -0.191 0.000 2.083 311 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 311 L C 2.367 179.131 176.870 -0.177 0.000 1.083 311 L CA 1.327 56.069 54.840 -0.164 0.000 0.752 311 L CB -0.795 41.160 42.059 -0.173 0.000 0.899 311 L HN 0.180 nan 8.230 nan 0.000 0.433 312 I N -1.066 119.365 120.570 -0.232 0.000 2.252 312 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 312 I C 2.366 178.486 176.117 0.005 0.000 1.102 312 I CA 1.022 62.195 61.300 -0.212 0.000 1.385 312 I CB -0.136 37.692 38.000 -0.286 0.000 1.064 312 I HN 0.133 nan 8.210 nan 0.000 0.414 313 I N 0.067 120.654 120.570 0.028 0.000 2.142 313 I HA -0.305 3.865 4.170 -0.000 0.000 0.240 313 I C 2.462 178.563 176.117 -0.025 0.000 1.078 313 I CA 1.160 62.471 61.300 0.019 0.000 1.343 313 I CB -0.393 37.544 38.000 -0.104 0.000 1.046 313 I HN 0.193 nan 8.210 nan 0.000 0.405 314 L N 0.824 122.010 121.223 -0.061 0.000 2.043 314 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 314 L C 2.557 179.410 176.870 -0.029 0.000 1.075 314 L CA 1.858 56.665 54.840 -0.056 0.000 0.752 314 L CB -0.860 41.157 42.059 -0.070 0.000 0.891 314 L HN 0.171 nan 8.230 nan 0.000 0.432 315 R N -0.567 119.924 120.500 -0.016 0.000 2.092 315 R HA -0.097 4.242 4.340 -0.000 0.000 0.231 315 R C 2.274 178.599 176.300 0.041 0.000 1.119 315 R CA 1.566 57.675 56.100 0.014 0.000 0.970 315 R CB -0.412 29.910 30.300 0.037 0.000 0.864 315 R HN 0.452 nan 8.270 nan 0.000 0.440 316 L N 0.209 121.468 121.223 0.061 0.000 2.056 316 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 316 L C 2.525 179.428 176.870 0.055 0.000 1.078 316 L CA 1.145 56.032 54.840 0.078 0.000 0.749 316 L CB -0.351 41.779 42.059 0.118 0.000 0.901 316 L HN 0.144 nan 8.230 nan 0.000 0.433 317 I N -0.254 120.336 120.570 0.033 0.000 2.226 317 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 317 I C 2.781 178.901 176.117 0.005 0.000 1.100 317 I CA 1.137 62.453 61.300 0.027 0.000 1.374 317 I CB -0.396 37.608 38.000 0.006 0.000 1.057 317 I HN 0.211 nan 8.210 nan 0.000 0.413 318 A N 0.877 123.693 122.820 -0.007 0.000 1.851 318 A HA -0.294 4.026 4.320 -0.000 0.000 0.216 318 A C 2.328 179.907 177.584 -0.008 0.000 1.195 318 A CA 2.158 54.183 52.037 -0.021 0.000 0.622 318 A CB -0.874 18.113 19.000 -0.022 0.000 0.831 318 A HN 0.600 nan 8.150 nan 0.000 0.444 319 E N 0.260 120.468 120.200 0.012 0.000 2.153 319 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 319 E C 1.945 178.557 176.600 0.021 0.000 0.988 319 E CA 1.190 57.601 56.400 0.018 0.000 0.811 319 E CB -0.392 29.326 29.700 0.030 0.000 0.746 319 E HN 0.474 nan 8.360 nan 0.000 0.466 320 A N 0.889 123.727 122.820 0.030 0.000 1.986 320 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 320 A C 2.336 179.927 177.584 0.012 0.000 1.171 320 A CA 2.080 54.139 52.037 0.036 0.000 0.640 320 A CB -0.870 18.166 19.000 0.060 0.000 0.811 320 A HN 0.392 nan 8.150 nan 0.000 0.451 321 T N -0.583 113.962 114.554 -0.016 0.000 2.894 321 T HA -0.007 4.343 4.350 -0.000 0.000 0.258 321 T C 1.775 176.460 174.700 -0.025 0.000 1.043 321 T CA 1.144 63.217 62.100 -0.045 0.000 1.141 321 T CB -0.268 68.551 68.868 -0.081 0.000 0.873 321 T HN 0.278 nan 8.240 nan 0.000 0.449 322 L N 1.284 122.498 121.223 -0.015 0.000 2.127 322 L HA 0.096 4.436 4.340 -0.000 0.000 0.211 322 L C 1.974 178.846 176.870 0.003 0.000 1.089 322 L CA 1.275 56.111 54.840 -0.006 0.000 0.757 322 L CB -0.499 41.558 42.059 -0.002 0.000 0.899 322 L HN 0.326 nan 8.230 nan 0.000 0.434 323 G N -2.089 106.717 108.800 0.009 0.000 3.496 323 G HA2 0.351 4.311 3.960 -0.000 0.000 0.273 323 G HA3 0.351 4.311 3.960 -0.000 0.000 0.273 323 G C 1.103 176.015 174.900 0.020 0.000 1.279 323 G CA 0.163 45.272 45.100 0.016 0.000 1.041 323 G HN 0.614 nan 8.290 nan 0.000 0.539 324 G N 0.190 108.999 108.800 0.015 0.000 2.180 324 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.263 324 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.263 324 G C 0.732 175.652 174.900 0.034 0.000 0.989 324 G CA 0.624 45.736 45.100 0.021 0.000 0.692 324 G HN 0.580 nan 8.290 nan 0.000 0.526 325 M N 1.521 121.144 119.600 0.038 0.000 3.371 325 M HA 0.269 4.749 4.480 -0.000 0.000 0.212 325 M C 0.478 176.814 176.300 0.060 0.000 1.200 325 M CA -0.284 55.055 55.300 0.064 0.000 1.211 325 M CB 0.018 32.660 32.600 0.070 0.000 1.210 325 M HN 0.296 nan 8.290 nan 0.000 0.601 326 E N 2.588 122.805 120.200 0.027 0.000 2.406 326 E HA -0.060 4.290 4.350 -0.000 0.000 0.258 326 E C -1.615 174.990 176.600 0.009 0.000 1.043 326 E CA 0.724 57.066 56.400 -0.097 0.000 0.929 326 E CB 0.312 29.919 29.700 -0.156 0.000 0.969 326 E HN 0.631 nan 8.360 nan 0.000 0.462 327 W N 2.663 124.001 121.300 0.063 0.000 3.078 327 W HA -0.116 4.545 4.660 0.001 0.000 0.464 327 W C -0.830 175.741 176.519 0.087 0.000 1.837 327 W CA -0.424 56.962 57.345 0.068 0.000 0.460 327 W CB -0.965 28.519 29.460 0.041 0.000 2.859 327 W HN 0.514 nan 8.180 nan 0.000 0.418 328 I N 5.331 126.125 120.570 0.372 0.000 2.474 328 I HA 0.390 4.560 4.170 -0.000 0.000 0.294 328 I C 0.440 176.759 176.117 0.336 0.000 1.005 328 I CA -0.822 60.653 61.300 0.291 0.000 1.113 328 I CB 0.732 38.866 38.000 0.223 0.000 1.289 328 I HN 0.350 nan 8.210 nan 0.000 0.436 329 N N 6.294 125.148 118.700 0.257 0.000 2.503 329 N HA 0.101 4.841 4.740 -0.000 0.000 0.267 329 N C 0.663 176.364 175.510 0.318 0.000 1.214 329 N CA 0.087 53.284 53.050 0.245 0.000 0.959 329 N CB 1.666 40.247 38.487 0.157 0.000 1.142 329 N HN 0.750 nan 8.380 nan 0.000 0.455 330 A N 2.293 125.331 122.820 0.364 0.000 1.940 330 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 330 A C 2.092 179.868 177.584 0.320 0.000 1.176 330 A CA 1.989 54.284 52.037 0.430 0.000 0.631 330 A CB -1.463 17.812 19.000 0.458 0.000 0.814 330 A HN 0.873 nan 8.150 nan 0.000 0.446 331 G N -0.333 108.608 108.800 0.236 0.000 2.459 331 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 331 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 331 G C 1.581 176.584 174.900 0.172 0.000 1.183 331 G CA 0.986 46.198 45.100 0.187 0.000 0.776 331 G HN 0.416 nan 8.290 nan 0.000 0.552 332 L N -0.338 120.984 121.223 0.165 0.000 2.042 332 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 332 L C 2.804 179.771 176.870 0.162 0.000 1.076 332 L CA 1.321 56.249 54.840 0.146 0.000 0.749 332 L CB -0.297 41.846 42.059 0.140 0.000 0.893 332 L HN 0.289 nan 8.230 nan 0.000 0.432 333 L N 0.258 121.604 121.223 0.204 0.000 2.017 333 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 333 L C 2.703 179.710 176.870 0.228 0.000 1.073 333 L CA 1.789 56.755 54.840 0.212 0.000 0.745 333 L CB -0.683 41.499 42.059 0.205 0.000 0.894 333 L HN 0.169 nan 8.230 nan 0.000 0.432 334 R N -0.383 120.241 120.500 0.207 0.000 2.080 334 R HA -0.177 4.163 4.340 -0.000 0.000 0.236 334 R C 2.256 178.589 176.300 0.055 0.000 1.137 334 R CA 1.911 58.008 56.100 -0.005 0.000 0.943 334 R CB -0.711 29.557 30.300 -0.053 0.000 0.846 334 R HN 0.550 nan 8.270 nan 0.000 0.431 335 Q N 0.070 119.924 119.800 0.089 0.000 1.967 335 Q HA -0.239 4.101 4.340 -0.000 0.000 0.210 335 Q C 2.051 178.092 176.000 0.068 0.000 1.005 335 Q CA 2.442 58.288 55.803 0.071 0.000 0.862 335 Q CB -0.278 28.508 28.738 0.079 0.000 0.939 335 Q HN 0.430 nan 8.270 nan 0.000 0.417 336 R N -0.432 120.127 120.500 0.097 0.000 2.159 336 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 336 R C 2.142 178.509 176.300 0.112 0.000 1.131 336 R CA 1.314 57.471 56.100 0.095 0.000 0.982 336 R CB -0.629 29.735 30.300 0.107 0.000 0.868 336 R HN 0.428 nan 8.270 nan 0.000 0.453 337 Y N 2.410 122.724 120.300 0.024 0.000 2.220 337 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 337 Y C 1.890 177.787 175.900 -0.006 0.000 1.129 337 Y CA 1.416 59.528 58.100 0.021 0.000 1.161 337 Y CB -0.050 38.412 38.460 0.002 0.000 0.997 337 Y HN 0.014 nan 8.280 nan 0.000 0.522 338 E N 0.073 120.164 120.200 -0.182 0.000 2.047 338 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 338 E C 1.784 178.278 176.600 -0.176 0.000 0.987 338 E CA 1.369 57.614 56.400 -0.258 0.000 0.799 338 E CB -0.147 29.477 29.700 -0.125 0.000 0.752 338 E HN 0.497 nan 8.360 nan 0.000 0.449 339 D N 0.740 121.091 120.400 -0.082 0.000 2.116 339 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 339 D C 1.870 178.141 176.300 -0.049 0.000 0.998 339 D CA 1.607 55.578 54.000 -0.047 0.000 0.836 339 D CB -0.406 40.388 40.800 -0.009 0.000 0.951 339 D HN 0.206 nan 8.370 nan 0.000 0.449 340 A N 0.629 123.430 122.820 -0.031 0.000 1.929 340 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 340 A C 2.393 180.023 177.584 0.078 0.000 1.176 340 A CA 1.603 53.661 52.037 0.035 0.000 0.628 340 A CB -0.422 18.656 19.000 0.130 0.000 0.816 340 A HN 0.184 nan 8.150 nan 0.000 0.444 341 S N 0.094 115.743 115.700 -0.085 0.000 2.351 341 S HA -0.188 4.282 4.470 -0.000 0.000 0.220 341 S C 1.869 176.465 174.600 -0.006 0.000 1.035 341 S CA 1.586 59.736 58.200 -0.083 0.000 1.031 341 S CB -0.629 62.366 63.200 -0.342 0.000 0.928 341 S HN 0.413 nan 8.310 nan 0.000 0.433 342 L N 1.211 122.395 121.223 -0.065 0.000 1.970 342 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 342 L C 3.029 179.878 176.870 -0.036 0.000 1.071 342 L CA 2.168 56.982 54.840 -0.043 0.000 0.751 342 L CB -0.920 41.105 42.059 -0.056 0.000 0.889 342 L HN 0.614 nan 8.230 nan 0.000 0.432 343 T N -3.591 110.933 114.554 -0.049 0.000 2.706 343 T HA -0.200 4.150 4.350 -0.000 0.000 0.255 343 T C 1.910 176.539 174.700 -0.118 0.000 1.048 343 T CA 1.263 63.322 62.100 -0.068 0.000 1.153 343 T CB -0.450 68.380 68.868 -0.064 0.000 0.865 343 T HN 0.198 nan 8.240 nan 0.000 0.414 344 M N -0.281 119.209 119.600 -0.183 0.000 2.175 344 M HA 0.047 4.527 4.480 -0.000 0.000 0.264 344 M C 1.230 177.201 176.300 -0.548 0.000 1.063 344 M CA 1.725 56.765 55.300 -0.434 0.000 1.119 344 M CB -0.061 32.143 32.600 -0.660 0.000 1.377 344 M HN 0.436 nan 8.290 nan 0.000 0.415 345 Y N -1.153 119.104 120.300 -0.071 0.000 2.500 345 Y HA 0.208 4.758 4.550 -0.000 0.000 0.246 345 Y C 0.254 176.110 175.900 -0.073 0.000 1.146 345 Y CA -0.394 57.659 58.100 -0.079 0.000 1.230 345 Y CB 0.019 38.413 38.460 -0.110 0.000 1.214 345 Y HN 0.338 nan 8.280 nan 0.000 0.526 346 N N -0.086 118.638 118.700 0.041 0.000 2.721 346 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 346 N C -1.166 174.360 175.510 0.027 0.000 1.072 346 N CA 0.585 53.646 53.050 0.017 0.000 0.710 346 N CB -1.773 36.715 38.487 0.003 0.000 0.993 346 N HN 0.130 nan 8.380 nan 0.000 0.547 347 V N -2.665 117.269 119.914 0.034 0.000 2.823 347 V HA 0.558 4.678 4.120 -0.000 0.000 0.312 347 V C 0.342 176.467 176.094 0.052 0.000 1.072 347 V CA -1.455 60.873 62.300 0.046 0.000 0.937 347 V CB 2.098 33.944 31.823 0.038 0.000 1.013 347 V HN 0.261 nan 8.190 nan 0.000 0.430 348 K N 3.387 123.824 120.400 0.062 0.000 2.322 348 K HA 0.500 4.820 4.320 -0.000 0.000 0.283 348 K C -2.524 174.092 176.600 0.026 0.000 1.042 348 K CA -1.019 55.279 56.287 0.019 0.000 0.958 348 K CB 0.503 33.006 32.500 0.005 0.000 0.984 348 K HN 0.533 nan 8.250 nan 0.000 0.473 349 P HA 0.015 nan 4.420 nan 0.000 0.268 349 P C -0.692 176.584 177.300 -0.039 0.000 1.204 349 P CA -0.085 62.929 63.100 -0.144 0.000 0.768 349 P CB 0.571 32.082 31.700 -0.315 0.000 0.842 350 R N 1.405 121.930 120.500 0.043 0.000 2.637 350 R HA 0.384 4.724 4.340 -0.000 0.000 0.269 350 R C 1.119 177.363 176.300 -0.095 0.000 1.089 350 R CA -0.292 55.775 56.100 -0.055 0.000 1.177 350 R CB 0.241 30.474 30.300 -0.112 0.000 1.091 350 R HN 0.571 nan 8.270 nan 0.000 0.540 351 G N 0.138 108.853 108.800 -0.143 0.000 2.636 351 G HA2 0.014 3.974 3.960 -0.000 0.000 0.246 351 G HA3 0.014 3.974 3.960 -0.000 0.000 0.246 351 G C 0.399 175.148 174.900 -0.252 0.000 1.216 351 G CA -0.327 44.652 45.100 -0.202 0.000 0.854 351 G HN 0.600 nan 8.290 nan 0.000 0.572 352 Y N -0.007 120.216 120.300 -0.129 0.000 2.151 352 Y HA -0.187 4.363 4.550 0.000 0.000 0.284 352 Y C 3.339 178.985 175.900 -0.423 0.000 1.166 352 Y CA 1.976 59.916 58.100 -0.267 0.000 1.163 352 Y CB -0.559 37.811 38.460 -0.149 0.000 0.974 352 Y HN 0.482 nan 8.280 nan 0.000 0.511 353 T N -0.696 113.830 114.554 -0.045 0.000 2.684 353 T HA -0.272 4.078 4.350 -0.000 0.000 0.267 353 T C 1.869 176.478 174.700 -0.152 0.000 1.036 353 T CA 1.787 63.866 62.100 -0.035 0.000 1.148 353 T CB -0.289 68.584 68.868 0.007 0.000 0.863 353 T HN 0.229 nan 8.240 nan 0.000 0.436 354 Q N -0.423 119.240 119.800 -0.227 0.000 2.167 354 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 354 Q C 1.833 177.451 176.000 -0.638 0.000 0.970 354 Q CA 1.218 56.752 55.803 -0.449 0.000 0.855 354 Q CB -0.459 28.039 28.738 -0.400 0.000 0.911 354 Q HN 0.689 nan 8.270 nan 0.000 0.438 355 Y N 0.010 120.017 120.300 -0.488 0.000 2.097 355 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 355 Y C 1.755 177.516 175.900 -0.231 0.000 1.152 355 Y CA 2.504 60.376 58.100 -0.380 0.000 1.136 355 Y CB -0.535 37.654 38.460 -0.452 0.000 0.975 355 Y HN 0.381 nan 8.280 nan 0.000 0.498 356 H N -0.832 118.138 119.070 -0.166 0.000 2.421 356 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 356 H C 2.311 177.547 175.328 -0.152 0.000 1.087 356 H CA 1.325 57.270 56.048 -0.172 0.000 1.330 356 H CB -0.136 29.624 29.762 -0.004 0.000 1.388 356 H HN 0.335 nan 8.280 nan 0.000 0.526 357 I N 0.292 120.809 120.570 -0.089 0.000 2.179 357 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 357 I C 1.726 177.831 176.117 -0.021 0.000 1.088 357 I CA 1.454 62.690 61.300 -0.106 0.000 1.357 357 I CB -0.370 37.496 38.000 -0.223 0.000 1.051 357 I HN 0.339 nan 8.210 nan 0.000 0.409 358 Y N 0.350 120.600 120.300 -0.083 0.000 2.165 358 Y HA -0.276 4.274 4.550 0.000 0.000 0.286 358 Y C 2.518 178.344 175.900 -0.122 0.000 1.155 358 Y CA 0.697 58.743 58.100 -0.089 0.000 1.164 358 Y CB -0.265 38.099 38.460 -0.160 0.000 0.978 358 Y HN 0.133 nan 8.280 nan 0.000 0.513 359 L N -0.296 120.868 121.223 -0.100 0.000 2.027 359 L HA -0.207 4.133 4.340 -0.000 0.000 0.206 359 L C 2.479 179.360 176.870 0.019 0.000 1.074 359 L CA 1.083 55.808 54.840 -0.192 0.000 0.745 359 L CB -0.441 41.381 42.059 -0.395 0.000 0.898 359 L HN 0.062 nan 8.230 nan 0.000 0.433 360 K N -0.342 120.100 120.400 0.070 0.000 2.015 360 K HA -0.288 4.032 4.320 -0.000 0.000 0.216 360 K C 2.227 178.911 176.600 0.139 0.000 1.052 360 K CA 1.833 58.189 56.287 0.114 0.000 0.937 360 K CB -0.563 31.996 32.500 0.097 0.000 0.719 360 K HN 0.322 nan 8.250 nan 0.000 0.446 361 H N -0.152 118.947 119.070 0.048 0.000 2.319 361 H HA -0.125 4.431 4.556 0.000 0.000 0.299 361 H C 2.032 177.386 175.328 0.043 0.000 1.092 361 H CA 2.037 58.117 56.048 0.053 0.000 1.302 361 H CB -0.062 29.745 29.762 0.075 0.000 1.373 361 H HN 0.137 nan 8.280 nan 0.000 0.497 362 L N -0.051 121.156 121.223 -0.028 0.000 2.043 362 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 362 L C 2.722 179.565 176.870 -0.046 0.000 1.075 362 L CA 1.694 56.481 54.840 -0.089 0.000 0.752 362 L CB -0.617 41.411 42.059 -0.051 0.000 0.891 362 L HN 0.313 nan 8.230 nan 0.000 0.432 363 T N -0.866 113.707 114.554 0.033 0.000 2.777 363 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 363 T C 2.075 176.799 174.700 0.040 0.000 1.040 363 T CA 1.645 63.793 62.100 0.080 0.000 1.141 363 T CB -0.154 68.803 68.868 0.148 0.000 0.868 363 T HN 0.552 nan 8.240 nan 0.000 0.444 364 S N 1.175 116.886 115.700 0.017 0.000 2.447 364 S HA 0.079 4.549 4.470 -0.000 0.000 0.233 364 S C 1.749 176.332 174.600 -0.029 0.000 1.006 364 S CA 0.588 58.795 58.200 0.012 0.000 0.957 364 S CB -0.588 62.639 63.200 0.044 0.000 0.773 364 S HN 0.470 nan 8.310 nan 0.000 0.507 365 L N 0.981 122.142 121.223 -0.103 0.000 2.612 365 L HA 0.327 4.667 4.340 -0.000 0.000 0.230 365 L C 1.872 178.724 176.870 -0.031 0.000 1.140 365 L CA 0.297 55.073 54.840 -0.105 0.000 0.896 365 L CB -0.636 41.292 42.059 -0.218 0.000 1.065 365 L HN 0.582 nan 8.230 nan 0.000 0.447 366 G N 0.140 108.943 108.800 0.005 0.000 2.168 366 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.263 366 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.263 366 G C 0.921 175.845 174.900 0.039 0.000 0.977 366 G CA 0.590 45.719 45.100 0.048 0.000 0.659 366 G HN 0.357 nan 8.290 nan 0.000 0.533 367 L N -0.670 120.549 121.223 -0.007 0.000 2.109 367 L HA 0.289 4.629 4.340 -0.000 0.000 0.207 367 L C 1.572 178.427 176.870 -0.025 0.000 1.086 367 L CA 1.580 56.398 54.840 -0.037 0.000 0.760 367 L CB 0.051 42.072 42.059 -0.062 0.000 0.910 367 L HN 0.508 nan 8.230 nan 0.000 0.437 368 V N -2.336 117.591 119.914 0.021 0.000 2.789 368 V HA 0.451 4.571 4.120 -0.000 0.000 0.311 368 V C -1.444 174.721 176.094 0.117 0.000 1.073 368 V CA -0.946 61.392 62.300 0.063 0.000 0.921 368 V CB 2.396 34.285 31.823 0.110 0.000 1.009 368 V HN -0.088 nan 8.190 nan 0.000 0.426 369 D N 4.119 124.585 120.400 0.109 0.000 2.177 369 D HA 0.726 5.366 4.640 -0.000 0.000 0.247 369 D C -0.061 176.394 176.300 0.260 0.000 1.063 369 D CA 0.270 54.375 54.000 0.174 0.000 0.867 369 D CB 1.972 42.886 40.800 0.191 0.000 1.168 369 D HN 1.073 nan 8.370 nan 0.000 0.445 370 A N 2.322 125.231 122.820 0.148 0.000 2.342 370 A HA 0.629 4.949 4.320 -0.000 0.000 0.323 370 A C -0.437 177.095 177.584 -0.087 0.000 1.125 370 A CA -0.719 51.252 52.037 -0.109 0.000 0.785 370 A CB 1.278 20.178 19.000 -0.168 0.000 1.221 370 A HN 0.537 nan 8.150 nan 0.000 0.463 371 K N 2.576 122.839 120.400 -0.229 0.000 2.543 371 K HA 0.602 4.922 4.320 -0.000 0.000 0.255 371 K C -3.446 172.978 176.600 -0.293 0.000 0.934 371 K CA -1.582 54.553 56.287 -0.254 0.000 0.810 371 K CB 2.472 34.786 32.500 -0.310 0.000 1.315 371 K HN 0.319 nan 8.250 nan 0.000 0.433 372 P HA 0.041 nan 4.420 nan 0.000 0.274 372 P C -0.398 176.795 177.300 -0.178 0.000 1.246 372 P CA 0.213 63.209 63.100 -0.174 0.000 0.795 372 P CB 0.982 32.609 31.700 -0.122 0.000 1.006 382 T N 3.074 117.622 114.554 -0.011 0.000 2.829 382 T HA 0.735 5.085 4.350 -0.000 0.000 0.282 382 T C -0.421 174.190 174.700 -0.147 0.000 0.990 382 T CA -0.516 61.497 62.100 -0.146 0.000 1.028 382 T CB 1.305 70.039 68.868 -0.224 0.000 0.951 382 T HN 0.250 nan 8.240 nan 0.000 0.460 383 L N 3.545 124.609 121.223 -0.265 0.000 2.295 383 L HA 0.616 4.956 4.340 -0.000 0.000 0.285 383 L C -0.931 175.879 176.870 -0.101 0.000 1.035 383 L CA -0.733 54.067 54.840 -0.067 0.000 0.806 383 L CB 0.844 42.803 42.059 -0.166 0.000 1.214 383 L HN 0.566 nan 8.230 nan 0.000 0.426 384 F N 1.990 122.186 119.950 0.410 0.000 2.532 384 F HA 0.687 5.214 4.527 -0.000 0.000 0.321 384 F C 0.083 175.997 175.800 0.189 0.000 1.089 384 F CA -0.714 57.472 58.000 0.311 0.000 0.926 384 F CB 1.978 41.071 39.000 0.156 0.000 1.168 384 F HN 0.423 nan 8.300 nan 0.000 0.459 385 R N 1.654 122.200 120.500 0.075 0.000 2.774 385 R HA 0.747 5.087 4.340 -0.000 0.000 0.272 385 R C -1.966 174.233 176.300 -0.169 0.000 1.000 385 R CA -1.191 54.739 56.100 -0.283 0.000 0.906 385 R CB 1.443 31.099 30.300 -1.073 0.000 1.227 385 R HN 0.552 nan 8.270 nan 0.000 0.468 386 L N 1.754 122.877 121.223 -0.166 0.000 2.485 386 L HA 0.343 4.683 4.340 -0.000 0.000 0.275 386 L C -0.005 176.763 176.870 -0.169 0.000 1.207 386 L CA 0.507 55.267 54.840 -0.134 0.000 0.855 386 L CB 0.774 42.760 42.059 -0.122 0.000 1.114 386 L HN 0.900 nan 8.230 nan 0.000 0.485 387 A N 6.560 129.300 122.820 -0.133 0.000 2.548 387 A HA 0.248 4.568 4.320 -0.000 0.000 0.247 387 A C -1.531 175.971 177.584 -0.137 0.000 1.067 387 A CA -0.677 51.299 52.037 -0.101 0.000 0.757 387 A CB -0.552 18.411 19.000 -0.061 0.000 0.996 387 A HN 0.802 nan 8.150 nan 0.000 0.504 388 P HA -0.200 nan 4.420 nan 0.000 0.220 388 P C 0.999 178.310 177.300 0.019 0.000 1.144 388 P CA 1.816 64.902 63.100 -0.024 0.000 0.800 388 P CB -0.079 31.637 31.700 0.026 0.000 0.772 389 H N -1.770 117.295 119.070 -0.008 0.000 2.548 389 H HA 0.138 4.694 4.556 -0.000 0.000 0.265 389 H C 0.421 175.747 175.328 -0.003 0.000 0.969 389 H CA -0.047 56.004 56.048 0.006 0.000 1.155 389 H CB -0.751 29.018 29.762 0.013 0.000 1.394 389 H HN 0.120 nan 8.280 nan 0.000 0.570 390 L N 4.098 125.052 121.223 -0.447 0.000 2.319 390 L HA 0.246 4.586 4.340 -0.000 0.000 0.280 390 L C -1.997 174.793 176.870 -0.134 0.000 1.099 390 L CA -2.038 52.621 54.840 -0.303 0.000 0.828 390 L CB 0.847 42.710 42.059 -0.327 0.000 1.150 390 L HN 0.013 nan 8.230 nan 0.000 0.442 391 P HA 0.058 nan 4.420 nan 0.000 0.269 391 P C 0.343 177.615 177.300 -0.046 0.000 1.263 391 P CA -0.126 62.949 63.100 -0.042 0.000 0.813 391 P CB 1.361 33.049 31.700 -0.021 0.000 0.868 392 A N 4.901 127.695 122.820 -0.043 0.000 1.883 392 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 392 A C 1.679 179.248 177.584 -0.025 0.000 1.186 392 A CA 2.178 54.191 52.037 -0.040 0.000 0.624 392 A CB -0.980 17.997 19.000 -0.037 0.000 0.822 392 A HN 0.524 nan 8.150 nan 0.000 0.444 393 D N -1.292 119.099 120.400 -0.016 0.000 2.194 393 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 393 D C 1.957 178.252 176.300 -0.009 0.000 0.964 393 D CA 0.723 54.718 54.000 -0.009 0.000 0.846 393 D CB -0.440 40.358 40.800 -0.003 0.000 0.962 393 D HN 0.279 nan 8.370 nan 0.000 0.490 394 R N -0.133 120.360 120.500 -0.011 0.000 2.080 394 R HA -0.099 4.241 4.340 -0.000 0.000 0.236 394 R C 2.205 178.496 176.300 -0.015 0.000 1.137 394 R CA 0.932 57.025 56.100 -0.011 0.000 0.943 394 R CB -0.784 29.509 30.300 -0.012 0.000 0.846 394 R HN 0.297 nan 8.270 nan 0.000 0.431 395 L N 1.146 122.354 121.223 -0.025 0.000 1.976 395 L HA -0.160 4.179 4.340 -0.000 0.000 0.209 395 L C 2.310 179.167 176.870 -0.021 0.000 1.071 395 L CA 1.615 56.436 54.840 -0.031 0.000 0.746 395 L CB -0.527 41.503 42.059 -0.048 0.000 0.890 395 L HN 0.156 nan 8.230 nan 0.000 0.432 396 I N -0.426 120.136 120.570 -0.014 0.000 2.113 396 I HA -0.424 3.746 4.170 -0.000 0.000 0.242 396 I C 2.566 178.688 176.117 0.008 0.000 1.057 396 I CA 1.936 63.237 61.300 0.002 0.000 1.314 396 I CB -0.481 37.523 38.000 0.005 0.000 1.022 396 I HN 0.455 nan 8.210 nan 0.000 0.408 397 E N 0.332 120.534 120.200 0.003 0.000 2.021 397 E HA -0.237 4.113 4.350 -0.000 0.000 0.200 397 E C 2.326 178.927 176.600 0.003 0.000 1.015 397 E CA 2.017 58.419 56.400 0.004 0.000 0.824 397 E CB -0.100 29.601 29.700 0.001 0.000 0.762 397 E HN 0.262 nan 8.360 nan 0.000 0.454 398 V N 0.672 120.583 119.914 -0.005 0.000 2.282 398 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 398 V C 2.403 178.490 176.094 -0.012 0.000 1.057 398 V CA 1.595 63.890 62.300 -0.009 0.000 1.032 398 V CB -0.355 31.459 31.823 -0.016 0.000 0.645 398 V HN 0.180 nan 8.190 nan 0.000 0.447 399 V N -0.082 119.823 119.914 -0.015 0.000 2.343 399 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 399 V C 2.268 178.358 176.094 -0.007 0.000 1.051 399 V CA 2.216 64.501 62.300 -0.024 0.000 1.036 399 V CB -0.692 31.112 31.823 -0.032 0.000 0.654 399 V HN 0.584 nan 8.190 nan 0.000 0.451 400 D N 0.346 120.762 120.400 0.026 0.000 2.104 400 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 400 D C 2.021 178.348 176.300 0.045 0.000 0.994 400 D CA 1.320 55.361 54.000 0.068 0.000 0.830 400 D CB -0.453 40.391 40.800 0.073 0.000 0.959 400 D HN 0.391 nan 8.370 nan 0.000 0.452 401 N N 0.440 119.152 118.700 0.020 0.000 2.223 401 N HA -0.070 4.670 4.740 -0.000 0.000 0.185 401 N C 2.039 177.550 175.510 0.003 0.000 1.016 401 N CA 0.406 53.463 53.050 0.011 0.000 0.863 401 N CB -0.150 38.340 38.487 0.005 0.000 0.983 401 N HN 0.336 nan 8.380 nan 0.000 0.429 402 I N 0.599 121.164 120.570 -0.008 0.000 2.353 402 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 402 I C 1.958 178.055 176.117 -0.033 0.000 1.119 402 I CA 0.674 61.962 61.300 -0.021 0.000 1.417 402 I CB -0.145 37.836 38.000 -0.032 0.000 1.078 402 I HN 0.014 nan 8.210 nan 0.000 0.421 403 I N 0.478 121.024 120.570 -0.040 0.000 2.226 403 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 403 I C 2.681 178.793 176.117 -0.010 0.000 1.100 403 I CA 1.392 62.653 61.300 -0.065 0.000 1.374 403 I CB -0.458 37.472 38.000 -0.116 0.000 1.057 403 I HN 0.320 nan 8.210 nan 0.000 0.413 404 Q N 0.600 120.417 119.800 0.028 0.000 2.045 404 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 404 Q C 2.450 178.455 176.000 0.008 0.000 0.991 404 Q CA 2.184 58.004 55.803 0.029 0.000 0.851 404 Q CB -0.289 28.465 28.738 0.027 0.000 0.911 404 Q HN 0.603 nan 8.270 nan 0.000 0.418 405 A N 0.983 123.803 122.820 -0.000 0.000 1.930 405 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 405 A C 1.969 179.548 177.584 -0.008 0.000 1.175 405 A CA 1.130 53.165 52.037 -0.004 0.000 0.627 405 A CB -0.215 18.783 19.000 -0.004 0.000 0.815 405 A HN 0.133 nan 8.150 nan 0.000 0.443 406 K N -0.886 119.503 120.400 -0.017 0.000 2.097 406 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 406 K C 2.080 178.669 176.600 -0.018 0.000 1.050 406 K CA 1.381 57.656 56.287 -0.021 0.000 0.938 406 K CB -0.283 32.194 32.500 -0.039 0.000 0.718 406 K HN 0.527 nan 8.250 nan 0.000 0.442 407 M N 0.147 119.736 119.600 -0.018 0.000 2.086 407 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 407 M C 2.406 178.705 176.300 -0.000 0.000 1.067 407 M CA 1.519 56.813 55.300 -0.009 0.000 1.116 407 M CB -0.399 32.202 32.600 0.001 0.000 1.348 407 M HN 0.131 nan 8.290 nan 0.000 0.407 408 A N -0.822 121.998 122.820 0.001 0.000 1.986 408 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 408 A C 2.206 179.791 177.584 0.001 0.000 1.171 408 A CA 2.294 54.332 52.037 0.002 0.000 0.640 408 A CB -0.707 18.294 19.000 0.001 0.000 0.811 408 A HN 0.494 nan 8.150 nan 0.000 0.451 409 S N -1.945 113.755 115.700 0.000 0.000 2.556 409 S HA 0.464 4.934 4.470 -0.000 0.000 0.216 409 S C 0.600 175.202 174.600 0.003 0.000 0.970 409 S CA 0.832 59.033 58.200 0.001 0.000 0.912 409 S CB -0.299 62.901 63.200 0.000 0.000 0.790 409 S HN 1.243 nan 8.310 nan 0.000 0.504 410 G N 0.000 108.802 108.800 0.004 0.000 5.446 410 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 410 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 410 G CA 0.000 nan 45.100 nan 0.000 0.502 410 G HN 0.000 nan 8.290 nan 0.000 0.925