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 3hzr_1_F DATA FIRST_RESID 8 DATA SEQUENCE PSQLLQSFTT RTTDYNQLIN SVGINAITPQ QIQRIEKLSG KAPHHYLSRG DATA SEQUENCE VFLAEKSLDK FLDDVEAKKP TFIFIQKYPQ KEVALEEYIT LEFARYLQDA DATA SEQUENCE FNIQVIIQIL DDIKVLNREA TINEASKMSN DLMKYILAFG FNEDKTFIYT DATA SEQUENCE DYQYFGKMYR TISLVEKATA YNVVQPFFNF EYSDNIGKLA SPSIMTASMF DATA SEQUENCE SQSYSHFFSS PARCLVLDSI KNVQFHSIID QIATTLNFIQ PTVLFHKMVP DATA SEQUENCE LLSGVTKFDI PSDHNSILLS DNAKQVERKI NKLAFSGGRN TTEEHKKLGG DATA SEQUENCE QCDIDVSFQL LNIFSSDNAQ VKDVEEKYSK GELLSGELKK IVSASMKDFI DATA SEQUENCE VAYDAKKKPI TTAYLKAYIS KTKF 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.300 177.300 -0.000 0.000 1.155 8 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 8 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 9 S N -0.203 115.503 115.700 0.010 0.000 3.823 9 S HA 0.271 4.712 4.470 -0.049 0.000 0.560 9 S C -0.034 174.574 174.600 0.013 0.000 0.724 9 S CA 1.244 59.463 58.200 0.032 0.000 1.394 9 S CB -1.581 61.641 63.200 0.035 0.000 0.856 9 S HN 0.795 nan 8.310 nan 0.000 0.768 10 Q N 2.086 121.883 119.800 -0.005 0.000 2.418 10 Q HA 0.865 5.176 4.340 -0.049 0.000 0.276 10 Q C 0.261 176.155 176.000 -0.176 0.000 1.081 10 Q CA -0.303 55.452 55.803 -0.080 0.000 0.864 10 Q CB 0.381 29.065 28.738 -0.090 0.000 1.384 10 Q HN 1.764 nan 8.270 nan 0.000 0.467 11 L N -1.510 119.537 121.223 -0.293 0.000 2.474 11 L HA 0.670 4.981 4.340 -0.049 0.000 0.259 11 L C 1.350 177.935 176.870 -0.475 0.000 1.232 11 L CA 0.460 54.979 54.840 -0.535 0.000 0.821 11 L CB -0.185 41.623 42.059 -0.419 0.000 1.108 11 L HN 1.174 nan 8.230 nan 0.000 0.495 12 L N 1.864 122.717 121.223 -0.617 0.000 3.327 12 L HA -0.010 4.301 4.340 -0.049 0.000 0.271 12 L C 1.667 178.413 176.870 -0.207 0.000 1.182 12 L CA 1.491 56.118 54.840 -0.355 0.000 0.964 12 L CB -2.492 39.364 42.059 -0.340 0.000 1.300 12 L HN 0.943 nan 8.230 nan 0.000 0.416 13 Q N -0.792 118.918 119.800 -0.151 0.000 2.244 13 Q HA 0.206 4.516 4.340 -0.049 0.000 0.239 13 Q C 0.040 176.110 176.000 0.117 0.000 0.890 13 Q CA 0.210 56.017 55.803 0.006 0.000 0.964 13 Q CB -0.225 28.429 28.738 -0.140 0.000 1.076 13 Q HN 0.610 nan 8.270 nan 0.000 0.447 14 S N 1.226 116.943 115.700 0.028 0.000 2.537 14 S HA 0.258 4.699 4.470 -0.049 0.000 0.286 14 S C -0.776 173.921 174.600 0.162 0.000 1.299 14 S CA 0.020 58.246 58.200 0.043 0.000 1.067 14 S CB 0.081 63.248 63.200 -0.056 0.000 0.864 14 S HN 0.406 nan 8.310 nan 0.000 0.494 15 F N 1.007 120.883 119.950 -0.123 0.000 2.577 15 F HA 0.622 5.119 4.527 -0.050 0.000 0.318 15 F C 0.838 176.597 175.800 -0.067 0.000 1.065 15 F CA -0.435 57.516 58.000 -0.081 0.000 0.929 15 F CB 2.321 41.297 39.000 -0.041 0.000 1.237 15 F HN 0.687 nan 8.300 nan 0.000 0.468 16 T N -1.860 112.626 114.554 -0.114 0.000 2.598 16 T HA 0.716 5.037 4.350 -0.049 0.000 0.289 16 T C -0.749 173.890 174.700 -0.101 0.000 1.056 16 T CA -0.609 61.429 62.100 -0.103 0.000 1.088 16 T CB 1.614 70.376 68.868 -0.177 0.000 1.519 16 T HN 0.771 nan 8.240 nan 0.000 0.488 17 T N -1.406 113.091 114.554 -0.094 0.000 3.193 17 T HA 0.625 4.945 4.350 -0.049 0.000 0.332 17 T C 0.173 174.820 174.700 -0.089 0.000 1.208 17 T CA 0.571 62.625 62.100 -0.076 0.000 1.080 17 T CB 1.854 70.710 68.868 -0.019 0.000 1.180 17 T HN 1.399 nan 8.240 nan 0.000 0.469 18 R N 1.333 121.769 120.500 -0.107 0.000 1.633 18 R HA -0.198 4.112 4.340 -0.049 0.000 0.095 18 R C -0.284 175.937 176.300 -0.131 0.000 0.926 18 R CA 2.404 58.440 56.100 -0.107 0.000 1.938 18 R CB -2.293 27.964 30.300 -0.072 0.000 0.482 18 R HN 1.279 nan 8.270 nan 0.000 0.704 19 T N -2.075 112.405 114.554 -0.122 0.000 2.816 19 T HA 0.501 4.821 4.350 -0.049 0.000 0.299 19 T C -0.300 174.304 174.700 -0.161 0.000 1.230 19 T CA -0.164 61.859 62.100 -0.128 0.000 1.007 19 T CB 1.938 70.756 68.868 -0.082 0.000 1.289 19 T HN 0.427 nan 8.240 nan 0.000 0.508 20 T N -1.014 113.406 114.554 -0.223 0.000 2.795 20 T HA 0.321 4.641 4.350 -0.049 0.000 0.282 20 T C 0.668 175.076 174.700 -0.487 0.000 0.980 20 T CA -0.525 61.348 62.100 -0.378 0.000 1.012 20 T CB 1.317 69.892 68.868 -0.489 0.000 0.936 20 T HN 0.733 nan 8.240 nan 0.000 0.457 21 D N 2.154 122.352 120.400 -0.336 0.000 2.075 21 D HA -0.162 4.449 4.640 -0.049 0.000 0.196 21 D C 0.284 176.533 176.300 -0.086 0.000 0.985 21 D CA 1.847 55.744 54.000 -0.170 0.000 0.834 21 D CB -0.028 40.716 40.800 -0.092 0.000 0.987 21 D HN 0.792 nan 8.370 nan 0.000 0.452 22 Y N -1.052 119.219 120.300 -0.048 0.000 2.714 22 Y HA -0.284 4.236 4.550 -0.049 0.000 0.473 22 Y C 1.785 177.656 175.900 -0.049 0.000 1.371 22 Y CA 1.034 59.100 58.100 -0.056 0.000 2.363 22 Y CB -2.002 36.428 38.460 -0.050 0.000 1.027 22 Y HN 0.108 nan 8.280 nan 0.000 0.516 23 N N 0.870 119.640 118.700 0.117 0.000 2.142 23 N HA -0.102 4.609 4.740 -0.049 0.000 0.186 23 N C 1.541 177.066 175.510 0.025 0.000 1.023 23 N CA 1.823 54.908 53.050 0.058 0.000 0.852 23 N CB -0.396 38.117 38.487 0.043 0.000 0.998 23 N HN 0.667 nan 8.380 nan 0.000 0.424 24 Q N 0.057 119.863 119.800 0.010 0.000 2.167 24 Q HA -0.026 4.285 4.340 -0.049 0.000 0.202 24 Q C 1.892 177.882 176.000 -0.016 0.000 0.970 24 Q CA 0.555 56.353 55.803 -0.007 0.000 0.855 24 Q CB -0.098 28.630 28.738 -0.017 0.000 0.911 24 Q HN 0.194 nan 8.270 nan 0.000 0.438 25 L N 0.786 121.996 121.223 -0.021 0.000 1.976 25 L HA -0.158 4.152 4.340 -0.049 0.000 0.209 25 L C 1.931 178.783 176.870 -0.029 0.000 1.071 25 L CA 1.696 56.517 54.840 -0.031 0.000 0.746 25 L CB -0.704 41.333 42.059 -0.036 0.000 0.890 25 L HN 0.241 nan 8.230 nan 0.000 0.432 26 I N 0.123 120.689 120.570 -0.007 0.000 2.248 26 I HA -0.377 3.764 4.170 -0.049 0.000 0.248 26 I C 1.952 178.052 176.117 -0.028 0.000 1.107 26 I CA 1.497 62.780 61.300 -0.028 0.000 1.373 26 I CB -0.382 37.618 38.000 -0.001 0.000 1.055 26 I HN 0.460 nan 8.210 nan 0.000 0.418 27 N N 0.162 118.853 118.700 -0.014 0.000 2.173 27 N HA -0.090 4.620 4.740 -0.049 0.000 0.184 27 N C 1.914 177.414 175.510 -0.017 0.000 1.025 27 N CA 1.356 54.399 53.050 -0.012 0.000 0.852 27 N CB -0.404 38.081 38.487 -0.004 0.000 0.998 27 N HN 0.143 nan 8.380 nan 0.000 0.427 28 S N 0.070 115.758 115.700 -0.020 0.000 2.419 28 S HA -0.035 4.406 4.470 -0.049 0.000 0.233 28 S C 2.039 176.623 174.600 -0.027 0.000 1.016 28 S CA 0.556 58.744 58.200 -0.020 0.000 0.974 28 S CB -0.186 63.002 63.200 -0.020 0.000 0.786 28 S HN 0.081 nan 8.310 nan 0.000 0.492 29 V N 0.569 120.457 119.914 -0.043 0.000 2.719 29 V HA 0.168 4.259 4.120 -0.049 0.000 0.252 29 V C 1.449 177.514 176.094 -0.047 0.000 1.065 29 V CA 0.835 63.100 62.300 -0.059 0.000 1.086 29 V CB -1.254 30.501 31.823 -0.114 0.000 0.700 29 V HN 0.621 nan 8.190 nan 0.000 0.467 30 G N 1.775 110.553 108.800 -0.037 0.000 2.473 30 G HA2 -0.201 3.730 3.960 -0.049 0.000 0.289 30 G HA3 -0.201 3.730 3.960 -0.049 0.000 0.289 30 G C -0.354 174.535 174.900 -0.018 0.000 1.084 30 G CA 0.372 45.460 45.100 -0.020 0.000 1.215 30 G HN 0.901 nan 8.290 nan 0.000 0.527 31 I N -2.961 117.594 120.570 -0.024 0.000 2.841 31 I HA 0.544 4.684 4.170 -0.049 0.000 0.298 31 I C -0.486 175.637 176.117 0.009 0.000 1.304 31 I CA -1.567 59.731 61.300 -0.003 0.000 1.019 31 I CB 1.831 39.814 38.000 -0.029 0.000 1.282 31 I HN 0.010 nan 8.210 nan 0.000 0.432 32 N N 2.761 121.482 118.700 0.036 0.000 2.524 32 N HA 0.507 5.217 4.740 -0.049 0.000 0.283 32 N C -0.126 175.411 175.510 0.046 0.000 1.142 32 N CA -0.359 52.713 53.050 0.036 0.000 0.984 32 N CB 2.033 40.544 38.487 0.040 0.000 1.155 32 N HN 0.853 nan 8.380 nan 0.000 0.467 33 A N 1.646 124.488 122.820 0.036 0.000 2.407 33 A HA 0.255 4.546 4.320 -0.049 0.000 0.248 33 A C 0.607 178.222 177.584 0.051 0.000 1.082 33 A CA -0.406 51.654 52.037 0.038 0.000 0.785 33 A CB -0.105 18.910 19.000 0.025 0.000 1.020 33 A HN 0.683 nan 8.150 nan 0.000 0.489 34 I N 2.703 123.310 120.570 0.062 0.000 2.576 34 I HA 0.009 4.149 4.170 -0.049 0.000 0.288 34 I C 1.363 177.517 176.117 0.061 0.000 1.126 34 I CA 0.183 61.526 61.300 0.073 0.000 1.362 34 I CB -0.062 37.995 38.000 0.094 0.000 1.419 34 I HN 0.812 nan 8.210 nan 0.000 0.533 35 T N 4.286 118.875 114.554 0.058 0.000 2.903 35 T HA 0.122 4.442 4.350 -0.049 0.000 0.314 35 T C -1.674 173.061 174.700 0.058 0.000 1.078 35 T CA -1.325 60.805 62.100 0.051 0.000 1.114 35 T CB 0.992 69.888 68.868 0.046 0.000 0.987 35 T HN 0.322 nan 8.240 nan 0.000 0.548 36 P HA -0.068 nan 4.420 nan 0.000 0.218 36 P C 1.790 179.127 177.300 0.062 0.000 1.149 36 P CA 0.995 64.129 63.100 0.057 0.000 0.817 36 P CB 0.023 31.752 31.700 0.047 0.000 0.785 37 Q N -0.212 119.621 119.800 0.055 0.000 2.077 37 Q HA -0.252 4.059 4.340 -0.049 0.000 0.206 37 Q C 2.325 178.365 176.000 0.067 0.000 0.989 37 Q CA 1.577 57.413 55.803 0.055 0.000 0.853 37 Q CB -0.597 28.168 28.738 0.046 0.000 0.907 37 Q HN 0.438 nan 8.270 nan 0.000 0.418 38 Q N 0.206 120.049 119.800 0.072 0.000 2.112 38 Q HA -0.180 4.131 4.340 -0.049 0.000 0.206 38 Q C 2.139 178.206 176.000 0.112 0.000 0.987 38 Q CA 1.267 57.123 55.803 0.087 0.000 0.858 38 Q CB -0.177 28.613 28.738 0.087 0.000 0.905 38 Q HN 0.465 nan 8.270 nan 0.000 0.420 39 I N 0.559 121.195 120.570 0.110 0.000 2.286 39 I HA -0.294 3.846 4.170 -0.049 0.000 0.248 39 I C 2.212 178.404 176.117 0.125 0.000 1.115 39 I CA 1.263 62.641 61.300 0.130 0.000 1.392 39 I CB -0.460 37.609 38.000 0.115 0.000 1.065 39 I HN 0.331 nan 8.210 nan 0.000 0.418 40 Q N 0.525 120.385 119.800 0.099 0.000 2.016 40 Q HA -0.215 4.096 4.340 -0.049 0.000 0.200 40 Q C 2.367 178.426 176.000 0.099 0.000 0.978 40 Q CA 1.335 57.192 55.803 0.089 0.000 0.833 40 Q CB -0.302 28.477 28.738 0.069 0.000 0.895 40 Q HN 0.376 nan 8.270 nan 0.000 0.427 41 R N 0.803 121.360 120.500 0.095 0.000 2.119 41 R HA -0.195 4.116 4.340 -0.049 0.000 0.246 41 R C 2.147 178.530 176.300 0.140 0.000 1.146 41 R CA 1.460 57.618 56.100 0.096 0.000 0.962 41 R CB -0.283 30.065 30.300 0.080 0.000 0.863 41 R HN 0.278 nan 8.270 nan 0.000 0.442 42 I N 0.282 120.959 120.570 0.179 0.000 2.179 42 I HA -0.273 3.867 4.170 -0.049 0.000 0.242 42 I C 2.553 178.787 176.117 0.195 0.000 1.088 42 I CA 1.501 62.955 61.300 0.256 0.000 1.357 42 I CB -0.429 37.733 38.000 0.271 0.000 1.051 42 I HN 0.386 nan 8.210 nan 0.000 0.409 43 E N 1.436 121.730 120.200 0.156 0.000 2.058 43 E HA -0.273 4.048 4.350 -0.049 0.000 0.194 43 E C 2.170 178.833 176.600 0.104 0.000 0.997 43 E CA 1.509 57.984 56.400 0.125 0.000 0.801 43 E CB 0.096 29.861 29.700 0.109 0.000 0.746 43 E HN 0.391 nan 8.360 nan 0.000 0.450 44 K N 0.145 120.604 120.400 0.099 0.000 2.001 44 K HA -0.188 4.102 4.320 -0.049 0.000 0.214 44 K C 2.330 178.984 176.600 0.090 0.000 1.050 44 K CA 1.683 58.019 56.287 0.081 0.000 0.934 44 K CB -0.295 32.247 32.500 0.070 0.000 0.718 44 K HN 0.217 nan 8.250 nan 0.000 0.443 45 L N 1.104 122.404 121.223 0.127 0.000 2.156 45 L HA -0.135 4.176 4.340 -0.049 0.000 0.208 45 L C 2.684 179.656 176.870 0.170 0.000 1.095 45 L CA 1.113 56.049 54.840 0.160 0.000 0.770 45 L CB -0.536 41.648 42.059 0.209 0.000 0.914 45 L HN 0.287 nan 8.230 nan 0.000 0.439 46 S N -0.036 115.738 115.700 0.124 0.000 2.423 46 S HA -0.061 4.380 4.470 -0.049 0.000 0.231 46 S C 1.716 176.320 174.600 0.007 0.000 1.014 46 S CA 0.612 58.800 58.200 -0.021 0.000 0.965 46 S CB -0.512 62.626 63.200 -0.103 0.000 0.785 46 S HN 0.528 nan 8.310 nan 0.000 0.495 47 G N 0.900 109.726 108.800 0.044 0.000 2.225 47 G HA2 -0.222 3.708 3.960 -0.049 0.000 0.267 47 G HA3 -0.222 3.708 3.960 -0.049 0.000 0.267 47 G C -0.018 174.905 174.900 0.038 0.000 1.024 47 G CA 0.616 45.739 45.100 0.039 0.000 0.784 47 G HN 1.444 nan 8.290 nan 0.000 0.507 48 K N -2.822 117.610 120.400 0.052 0.000 2.575 48 K HA 0.925 5.215 4.320 -0.049 0.000 0.279 48 K C 0.174 176.829 176.600 0.093 0.000 0.969 48 K CA -0.058 56.269 56.287 0.067 0.000 0.868 48 K CB 0.689 33.232 32.500 0.072 0.000 1.457 48 K HN 1.875 nan 8.250 nan 0.000 0.426 49 A N 1.680 124.550 122.820 0.082 0.000 2.587 49 A HA 0.446 4.736 4.320 -0.049 0.000 0.233 49 A C -2.016 175.633 177.584 0.108 0.000 1.049 49 A CA -0.283 51.799 52.037 0.076 0.000 0.754 49 A CB -1.016 18.012 19.000 0.046 0.000 0.977 49 A HN 0.666 nan 8.150 nan 0.000 0.509 50 P HA 0.148 nan 4.420 nan 0.000 0.274 50 P C -0.045 177.247 177.300 -0.014 0.000 1.231 50 P CA -0.243 62.927 63.100 0.117 0.000 0.790 50 P CB 0.403 32.177 31.700 0.123 0.000 0.951 51 H N 2.492 121.355 119.070 -0.344 0.000 2.771 51 H HA -0.012 4.514 4.556 -0.050 0.000 0.364 51 H C 1.514 176.756 175.328 -0.144 0.000 1.133 51 H CA 0.403 56.162 56.048 -0.481 0.000 1.423 51 H CB 0.824 29.973 29.762 -1.022 0.000 1.425 51 H HN 0.628 nan 8.280 nan 0.000 0.606 52 H N 3.650 122.585 119.070 -0.225 0.000 2.529 52 H HA -0.099 4.427 4.556 -0.050 0.000 0.277 52 H C 1.190 176.634 175.328 0.194 0.000 0.999 52 H CA 0.539 56.580 56.048 -0.011 0.000 1.256 52 H CB -0.417 29.305 29.762 -0.067 0.000 1.402 52 H HN 0.671 nan 8.280 nan 0.000 0.566 53 Y N 0.989 121.075 120.300 -0.356 0.000 2.274 53 Y HA -0.127 4.393 4.550 -0.051 0.000 0.290 53 Y C 2.553 178.350 175.900 -0.171 0.000 1.145 53 Y CA 0.438 58.365 58.100 -0.288 0.000 1.203 53 Y CB 0.205 38.438 38.460 -0.379 0.000 0.984 53 Y HN 0.127 nan 8.280 nan 0.000 0.533 54 L N -0.939 120.343 121.223 0.099 0.000 2.102 54 L HA -0.152 4.158 4.340 -0.049 0.000 0.202 54 L C 2.686 179.605 176.870 0.082 0.000 1.076 54 L CA 1.195 56.100 54.840 0.109 0.000 0.761 54 L CB -0.491 41.687 42.059 0.199 0.000 0.921 54 L HN 0.177 nan 8.230 nan 0.000 0.444 55 S N -0.046 115.704 115.700 0.084 0.000 2.368 55 S HA -0.157 4.284 4.470 -0.049 0.000 0.224 55 S C 1.951 176.579 174.600 0.047 0.000 1.029 55 S CA 0.687 58.928 58.200 0.069 0.000 0.988 55 S CB -0.318 62.926 63.200 0.073 0.000 0.838 55 S HN 0.347 nan 8.310 nan 0.000 0.462 56 R N 0.963 121.488 120.500 0.041 0.000 2.310 56 R HA 0.264 4.575 4.340 -0.049 0.000 0.202 56 R C 1.192 177.462 176.300 -0.049 0.000 0.933 56 R CA 0.363 56.464 56.100 0.002 0.000 1.054 56 R CB -0.276 30.025 30.300 0.002 0.000 0.985 56 R HN 0.612 nan 8.270 nan 0.000 0.489 57 G N 1.096 109.868 108.800 -0.046 0.000 2.246 57 G HA2 -0.244 3.687 3.960 -0.049 0.000 0.273 57 G HA3 -0.244 3.687 3.960 -0.049 0.000 0.273 57 G C 0.730 175.515 174.900 -0.192 0.000 1.055 57 G CA 0.282 45.331 45.100 -0.085 0.000 0.851 57 G HN 0.191 nan 8.290 nan 0.000 0.500 58 V N -1.179 118.583 119.914 -0.253 0.000 2.343 58 V HA 0.055 4.145 4.120 -0.049 0.000 0.247 58 V C 1.437 177.236 176.094 -0.492 0.000 1.051 58 V CA 1.644 63.664 62.300 -0.466 0.000 1.036 58 V CB -0.353 31.017 31.823 -0.754 0.000 0.654 58 V HN 0.391 nan 8.190 nan 0.000 0.451 59 F N 0.467 120.225 119.950 -0.320 0.000 2.391 59 F HA 0.420 4.916 4.527 -0.052 0.000 0.359 59 F C 0.767 176.488 175.800 -0.131 0.000 1.122 59 F CA -0.455 57.417 58.000 -0.213 0.000 1.120 59 F CB 1.115 39.934 39.000 -0.302 0.000 1.142 59 F HN -0.050 nan 8.300 nan 0.000 0.483 60 L N 1.035 122.258 121.223 -0.000 0.000 2.547 60 L HA 0.692 5.002 4.340 -0.049 0.000 0.218 60 L C 0.663 177.560 176.870 0.045 0.000 1.048 60 L CA -0.084 54.737 54.840 -0.031 0.000 0.859 60 L CB -0.227 41.724 42.059 -0.181 0.000 1.128 60 L HN 0.415 nan 8.230 nan 0.000 0.483 61 A N 0.259 123.147 122.820 0.114 0.000 2.346 61 A HA 0.807 5.098 4.320 -0.049 0.000 0.313 61 A C -1.016 176.738 177.584 0.285 0.000 1.140 61 A CA -0.384 51.752 52.037 0.165 0.000 0.826 61 A CB 1.423 20.483 19.000 0.100 0.000 1.332 61 A HN 0.242 nan 8.150 nan 0.000 0.457 62 E N 0.304 120.655 120.200 0.252 0.000 2.366 62 E HA 0.371 4.692 4.350 -0.049 0.000 0.278 62 E C -0.926 175.784 176.600 0.183 0.000 0.923 62 E CA -0.467 56.038 56.400 0.175 0.000 0.761 62 E CB 2.053 31.816 29.700 0.105 0.000 1.231 62 E HN 0.625 nan 8.360 nan 0.000 0.443 63 K N 1.068 121.540 120.400 0.120 0.000 2.274 63 K HA 0.266 4.556 4.320 -0.049 0.000 0.219 63 K C 0.392 177.026 176.600 0.057 0.000 1.058 63 K CA 0.385 56.737 56.287 0.108 0.000 0.920 63 K CB 0.406 32.964 32.500 0.097 0.000 1.124 63 K HN 0.307 nan 8.250 nan 0.000 0.464 64 S N 1.310 117.025 115.700 0.025 0.000 2.617 64 S HA 0.224 4.665 4.470 -0.049 0.000 0.237 64 S C 0.457 175.085 174.600 0.046 0.000 1.142 64 S CA -0.327 57.894 58.200 0.035 0.000 1.167 64 S CB 0.616 63.838 63.200 0.036 0.000 1.068 64 S HN 0.256 nan 8.310 nan 0.000 0.470 65 L N 1.128 122.376 121.223 0.040 0.000 2.056 65 L HA -0.131 4.180 4.340 -0.049 0.000 0.207 65 L C 1.663 178.587 176.870 0.090 0.000 1.078 65 L CA 1.574 56.449 54.840 0.059 0.000 0.749 65 L CB -0.135 41.955 42.059 0.051 0.000 0.901 65 L HN 0.306 nan 8.230 nan 0.000 0.433 66 D N 0.233 120.670 120.400 0.061 0.000 2.116 66 D HA -0.229 4.382 4.640 -0.049 0.000 0.193 66 D C 2.151 178.469 176.300 0.029 0.000 0.998 66 D CA 1.390 55.416 54.000 0.042 0.000 0.836 66 D CB -0.018 40.802 40.800 0.033 0.000 0.951 66 D HN 0.342 nan 8.370 nan 0.000 0.449 67 K N -0.393 120.029 120.400 0.038 0.000 2.057 67 K HA -0.124 4.167 4.320 -0.049 0.000 0.207 67 K C 2.115 178.718 176.600 0.004 0.000 1.049 67 K CA 0.593 56.890 56.287 0.017 0.000 0.931 67 K CB -0.279 32.238 32.500 0.029 0.000 0.714 67 K HN 0.107 nan 8.250 nan 0.000 0.440 68 F N 1.655 121.547 119.950 -0.097 0.000 2.186 68 F HA -0.115 4.382 4.527 -0.049 0.000 0.299 68 F C 1.701 177.386 175.800 -0.193 0.000 1.090 68 F CA 1.130 59.044 58.000 -0.144 0.000 1.307 68 F CB 0.029 38.937 39.000 -0.153 0.000 1.019 68 F HN -0.104 nan 8.300 nan 0.000 0.489 69 L N -0.383 120.816 121.223 -0.040 0.000 2.072 69 L HA -0.188 4.123 4.340 -0.049 0.000 0.205 69 L C 2.165 178.914 176.870 -0.202 0.000 1.079 69 L CA 1.119 55.862 54.840 -0.161 0.000 0.752 69 L CB -0.845 41.190 42.059 -0.041 0.000 0.906 69 L HN 0.011 nan 8.230 nan 0.000 0.436 70 D N 0.333 120.655 120.400 -0.131 0.000 2.149 70 D HA -0.220 4.391 4.640 -0.049 0.000 0.194 70 D C 1.724 177.913 176.300 -0.185 0.000 1.001 70 D CA 1.516 55.442 54.000 -0.122 0.000 0.849 70 D CB -0.199 40.553 40.800 -0.078 0.000 0.939 70 D HN 0.327 nan 8.370 nan 0.000 0.449 71 D N -0.056 120.182 120.400 -0.271 0.000 2.103 71 D HA -0.077 4.534 4.640 -0.049 0.000 0.199 71 D C 2.403 178.478 176.300 -0.374 0.000 0.978 71 D CA 0.344 54.152 54.000 -0.319 0.000 0.829 71 D CB -0.364 40.196 40.800 -0.401 0.000 0.981 71 D HN 0.049 nan 8.370 nan 0.000 0.464 72 V N 1.134 120.720 119.914 -0.547 0.000 2.287 72 V HA -0.259 3.831 4.120 -0.049 0.000 0.248 72 V C 2.457 178.375 176.094 -0.293 0.000 1.053 72 V CA 1.960 63.956 62.300 -0.506 0.000 1.027 72 V CB -0.492 30.879 31.823 -0.754 0.000 0.646 72 V HN 0.224 nan 8.190 nan 0.000 0.447 73 E N 0.282 120.333 120.200 -0.247 0.000 2.118 73 E HA -0.193 4.127 4.350 -0.049 0.000 0.195 73 E C 1.900 178.435 176.600 -0.109 0.000 0.992 73 E CA 1.257 57.572 56.400 -0.141 0.000 0.804 73 E CB -0.247 29.387 29.700 -0.109 0.000 0.741 73 E HN 0.594 nan 8.360 nan 0.000 0.458 74 A N -0.076 122.670 122.820 -0.125 0.000 2.261 74 A HA 0.203 4.494 4.320 -0.049 0.000 0.208 74 A C 1.217 178.748 177.584 -0.087 0.000 1.223 74 A CA 1.120 53.101 52.037 -0.093 0.000 0.833 74 A CB -0.995 17.949 19.000 -0.093 0.000 0.830 74 A HN 0.338 nan 8.150 nan 0.000 0.483 75 K N -0.081 120.260 120.400 -0.098 0.000 3.020 75 K HA -0.244 4.047 4.320 -0.049 0.000 0.266 75 K C 0.021 176.576 176.600 -0.075 0.000 1.067 75 K CA 2.175 58.416 56.287 -0.077 0.000 0.780 75 K CB -2.764 29.709 32.500 -0.045 0.000 1.220 75 K HN 0.789 nan 8.250 nan 0.000 0.483 76 K N 0.747 121.080 120.400 -0.112 0.000 2.144 76 K HA 0.334 4.625 4.320 -0.049 0.000 0.270 76 K C -2.090 174.454 176.600 -0.093 0.000 1.005 76 K CA -1.674 54.554 56.287 -0.097 0.000 0.932 76 K CB 1.015 33.440 32.500 -0.125 0.000 1.021 76 K HN 0.270 nan 8.250 nan 0.000 0.462 77 P HA -0.039 nan 4.420 nan 0.000 0.264 77 P C -0.900 176.371 177.300 -0.049 0.000 1.193 77 P CA 0.140 63.254 63.100 0.023 0.000 0.763 77 P CB 0.498 32.244 31.700 0.076 0.000 0.810 78 T N 0.552 115.116 114.554 0.017 0.000 2.821 78 T HA 0.776 5.096 4.350 -0.049 0.000 0.306 78 T C -0.793 174.086 174.700 0.299 0.000 1.313 78 T CA -0.833 61.276 62.100 0.015 0.000 1.012 78 T CB 1.527 70.217 68.868 -0.298 0.000 1.298 78 T HN 0.415 nan 8.240 nan 0.000 0.502 79 F N -0.608 119.444 119.950 0.171 0.000 2.641 79 F HA 0.821 5.317 4.527 -0.051 0.000 0.308 79 F C -2.020 173.885 175.800 0.176 0.000 1.105 79 F CA -1.653 56.468 58.000 0.202 0.000 0.964 79 F CB 1.052 40.197 39.000 0.241 0.000 1.294 79 F HN 0.633 nan 8.300 nan 0.000 0.442 80 I N 3.651 124.337 120.570 0.193 0.000 2.353 80 I HA 0.411 4.552 4.170 -0.049 0.000 0.293 80 I C -1.240 174.983 176.117 0.177 0.000 0.992 80 I CA -0.661 60.653 61.300 0.024 0.000 1.268 80 I CB 1.534 39.541 38.000 0.013 0.000 1.387 80 I HN 0.640 nan 8.210 nan 0.000 0.478 81 F N 7.889 127.789 119.950 -0.082 0.000 2.540 81 F HA 0.734 5.234 4.527 -0.045 0.000 0.317 81 F C -1.049 174.749 175.800 -0.004 0.000 1.104 81 F CA -0.723 57.293 58.000 0.027 0.000 0.913 81 F CB 1.176 40.219 39.000 0.073 0.000 1.170 81 F HN 0.167 nan 8.300 nan 0.000 0.450 82 I N 4.775 124.777 120.570 -0.947 0.000 2.769 82 I HA 0.396 4.537 4.170 -0.049 0.000 0.298 82 I C -1.421 174.029 176.117 -1.111 0.000 1.128 82 I CA -0.962 59.852 61.300 -0.810 0.000 1.031 82 I CB 2.395 40.180 38.000 -0.359 0.000 1.235 82 I HN 0.620 nan 8.210 nan 0.000 0.423 83 Q N 4.040 123.490 119.800 -0.582 0.000 2.353 83 Q HA 0.620 4.930 4.340 -0.049 0.000 0.268 83 Q C -1.637 174.316 176.000 -0.077 0.000 1.045 83 Q CA -1.163 54.480 55.803 -0.267 0.000 0.811 83 Q CB 3.075 31.850 28.738 0.061 0.000 1.305 83 Q HN 0.372 nan 8.270 nan 0.000 0.447 84 K N 2.511 122.882 120.400 -0.048 0.000 2.378 84 K HA 0.278 4.569 4.320 -0.049 0.000 0.252 84 K C -1.746 174.915 176.600 0.102 0.000 0.931 84 K CA -0.762 55.540 56.287 0.025 0.000 0.794 84 K CB 1.855 34.336 32.500 -0.031 0.000 1.181 84 K HN 0.711 nan 8.250 nan 0.000 0.425 85 Y N 5.272 125.586 120.300 0.023 0.000 2.425 85 Y HA 0.213 4.737 4.550 -0.044 0.000 0.347 85 Y C -1.986 173.933 175.900 0.032 0.000 0.976 85 Y CA -2.101 56.023 58.100 0.039 0.000 1.190 85 Y CB 0.728 39.223 38.460 0.058 0.000 1.136 85 Y HN 0.355 nan 8.280 nan 0.000 0.517 86 P HA 0.102 nan 4.420 nan 0.000 0.271 86 P C -1.251 175.936 177.300 -0.189 0.000 1.216 86 P CA 0.163 63.164 63.100 -0.165 0.000 0.771 86 P CB 1.261 32.874 31.700 -0.145 0.000 0.864 87 Q N 0.794 120.565 119.800 -0.049 0.000 2.553 87 Q HA 0.245 4.555 4.340 -0.049 0.000 0.293 87 Q C 0.786 176.795 176.000 0.015 0.000 1.038 87 Q CA -0.854 54.949 55.803 0.001 0.000 0.777 87 Q CB 2.445 31.234 28.738 0.086 0.000 1.487 87 Q HN 0.291 nan 8.270 nan 0.000 0.426 88 K N 0.566 120.987 120.400 0.035 0.000 2.044 88 K HA -0.006 4.285 4.320 -0.049 0.000 0.204 88 K C -0.294 176.332 176.600 0.043 0.000 1.049 88 K CA 1.119 57.433 56.287 0.044 0.000 0.945 88 K CB 0.367 32.897 32.500 0.049 0.000 0.724 88 K HN 0.447 nan 8.250 nan 0.000 0.440 89 E N 1.101 121.326 120.200 0.041 0.000 2.167 89 E HA 0.123 4.444 4.350 -0.049 0.000 0.284 89 E C -1.345 175.252 176.600 -0.005 0.000 1.016 89 E CA -0.454 55.964 56.400 0.030 0.000 0.817 89 E CB 2.002 31.730 29.700 0.047 0.000 1.080 89 E HN -0.075 nan 8.360 nan 0.000 0.397 90 V N 3.670 123.542 119.914 -0.070 0.000 2.339 90 V HA 0.256 4.347 4.120 -0.049 0.000 0.261 90 V C 0.522 176.563 176.094 -0.088 0.000 1.058 90 V CA -0.491 61.716 62.300 -0.156 0.000 0.897 90 V CB 0.433 31.958 31.823 -0.495 0.000 1.052 90 V HN 0.748 nan 8.190 nan 0.000 0.480 91 A N 4.351 127.157 122.820 -0.023 0.000 2.346 91 A HA 0.429 4.719 4.320 -0.049 0.000 0.252 91 A C 1.352 178.943 177.584 0.012 0.000 1.089 91 A CA -0.288 51.753 52.037 0.006 0.000 0.797 91 A CB 0.329 19.353 19.000 0.039 0.000 1.047 91 A HN 0.842 nan 8.150 nan 0.000 0.494 92 L N -0.164 121.059 121.223 -0.000 0.000 2.079 92 L HA -0.196 4.115 4.340 -0.049 0.000 0.210 92 L C 2.464 179.407 176.870 0.121 0.000 1.081 92 L CA 2.059 56.883 54.840 -0.026 0.000 0.752 92 L CB -0.472 41.477 42.059 -0.184 0.000 0.896 92 L HN 0.958 nan 8.230 nan 0.000 0.433 93 E N -0.392 119.890 120.200 0.136 0.000 2.114 93 E HA -0.280 4.040 4.350 -0.049 0.000 0.199 93 E C 1.844 178.551 176.600 0.178 0.000 1.008 93 E CA 1.372 57.868 56.400 0.160 0.000 0.810 93 E CB -0.224 29.549 29.700 0.123 0.000 0.739 93 E HN 0.524 nan 8.360 nan 0.000 0.456 94 E N 0.511 120.806 120.200 0.159 0.000 2.171 94 E HA -0.224 4.096 4.350 -0.049 0.000 0.197 94 E C 1.808 178.540 176.600 0.220 0.000 0.997 94 E CA 0.917 57.406 56.400 0.148 0.000 0.810 94 E CB -0.455 29.296 29.700 0.084 0.000 0.738 94 E HN 0.467 nan 8.360 nan 0.000 0.467 95 Y N 0.968 121.392 120.300 0.207 0.000 2.151 95 Y HA -0.276 4.244 4.550 -0.049 0.000 0.284 95 Y C 2.139 178.245 175.900 0.344 0.000 1.166 95 Y CA 1.306 59.635 58.100 0.381 0.000 1.163 95 Y CB -0.158 38.579 38.460 0.461 0.000 0.974 95 Y HN -0.059 nan 8.280 nan 0.000 0.511 96 I N -0.084 120.759 120.570 0.455 0.000 2.069 96 I HA -0.399 3.742 4.170 -0.049 0.000 0.237 96 I C 2.766 179.096 176.117 0.354 0.000 1.053 96 I CA 2.467 63.994 61.300 0.378 0.000 1.311 96 I CB -1.199 36.676 38.000 -0.208 0.000 1.030 96 I HN 0.393 nan 8.210 nan 0.000 0.398 97 T N -0.915 113.780 114.554 0.234 0.000 2.788 97 T HA -0.142 4.178 4.350 -0.049 0.000 0.268 97 T C 1.946 176.693 174.700 0.079 0.000 1.044 97 T CA 1.255 63.526 62.100 0.285 0.000 1.139 97 T CB -0.892 68.116 68.868 0.233 0.000 0.867 97 T HN 0.255 nan 8.240 nan 0.000 0.454 98 L N 0.919 122.056 121.223 -0.143 0.000 1.976 98 L HA -0.052 4.259 4.340 -0.049 0.000 0.209 98 L C 3.069 179.598 176.870 -0.569 0.000 1.071 98 L CA 1.984 56.533 54.840 -0.485 0.000 0.746 98 L CB -0.707 40.672 42.059 -1.134 0.000 0.890 98 L HN 0.303 nan 8.230 nan 0.000 0.432 99 E N 0.442 120.303 120.200 -0.565 0.000 2.085 99 E HA -0.301 4.020 4.350 -0.049 0.000 0.194 99 E C 2.020 178.536 176.600 -0.140 0.000 0.994 99 E CA 1.699 57.967 56.400 -0.221 0.000 0.801 99 E CB -0.482 29.238 29.700 0.033 0.000 0.743 99 E HN 0.422 nan 8.360 nan 0.000 0.453 100 F N -0.235 119.578 119.950 -0.229 0.000 2.325 100 F HA 0.051 4.547 4.527 -0.052 0.000 0.299 100 F C 2.071 177.750 175.800 -0.201 0.000 1.090 100 F CA 0.812 58.637 58.000 -0.293 0.000 1.392 100 F CB -0.069 38.844 39.000 -0.145 0.000 1.053 100 F HN 0.190 nan 8.300 nan 0.000 0.521 101 A N 0.735 123.476 122.820 -0.132 0.000 1.873 101 A HA -0.201 4.090 4.320 -0.049 0.000 0.215 101 A C 2.314 179.851 177.584 -0.079 0.000 1.186 101 A CA 1.508 53.477 52.037 -0.114 0.000 0.616 101 A CB -0.843 18.189 19.000 0.054 0.000 0.823 101 A HN 0.402 nan 8.150 nan 0.000 0.442 102 R N -1.569 118.841 120.500 -0.150 0.000 2.096 102 R HA -0.243 4.068 4.340 -0.049 0.000 0.240 102 R C 2.093 178.256 176.300 -0.229 0.000 1.139 102 R CA 2.342 58.222 56.100 -0.366 0.000 0.952 102 R CB -0.670 29.243 30.300 -0.645 0.000 0.854 102 R HN 0.624 nan 8.270 nan 0.000 0.436 103 Y N 1.327 121.417 120.300 -0.350 0.000 2.097 103 Y HA -0.215 4.304 4.550 -0.051 0.000 0.282 103 Y C 2.031 177.674 175.900 -0.428 0.000 1.152 103 Y CA 1.821 59.709 58.100 -0.353 0.000 1.136 103 Y CB -0.616 37.559 38.460 -0.475 0.000 0.975 103 Y HN 0.058 nan 8.280 nan 0.000 0.498 104 L N 0.197 120.915 121.223 -0.842 0.000 2.046 104 L HA -0.254 4.057 4.340 -0.049 0.000 0.208 104 L C 2.780 179.321 176.870 -0.549 0.000 1.077 104 L CA 1.881 56.175 54.840 -0.911 0.000 0.747 104 L CB -0.715 40.962 42.059 -0.636 0.000 0.896 104 L HN 0.341 nan 8.230 nan 0.000 0.432 105 Q N 0.349 119.987 119.800 -0.271 0.000 2.030 105 Q HA -0.313 3.998 4.340 -0.049 0.000 0.204 105 Q C 1.848 177.766 176.000 -0.137 0.000 0.986 105 Q CA 2.474 58.229 55.803 -0.080 0.000 0.843 105 Q CB -0.101 28.672 28.738 0.059 0.000 0.904 105 Q HN 0.492 nan 8.270 nan 0.000 0.420 106 D N -0.505 119.773 120.400 -0.203 0.000 2.123 106 D HA -0.176 4.435 4.640 -0.049 0.000 0.196 106 D C 1.713 177.855 176.300 -0.263 0.000 0.992 106 D CA 1.732 55.628 54.000 -0.174 0.000 0.833 106 D CB -0.202 40.515 40.800 -0.139 0.000 0.954 106 D HN 0.392 nan 8.370 nan 0.000 0.455 107 A N -0.928 121.560 122.820 -0.553 0.000 1.933 107 A HA -0.043 4.248 4.320 -0.049 0.000 0.218 107 A C 1.896 179.166 177.584 -0.523 0.000 1.175 107 A CA 1.213 52.811 52.037 -0.731 0.000 0.628 107 A CB -0.745 17.405 19.000 -1.415 0.000 0.814 107 A HN 0.456 nan 8.150 nan 0.000 0.444 108 F N -2.474 117.384 119.950 -0.153 0.000 2.727 108 F HA 0.218 4.715 4.527 -0.049 0.000 0.302 108 F C 0.692 176.467 175.800 -0.042 0.000 1.107 108 F CA 0.078 58.029 58.000 -0.080 0.000 1.277 108 F CB 0.260 39.226 39.000 -0.056 0.000 1.079 108 F HN 0.246 nan 8.300 nan 0.000 0.594 109 N N 2.316 121.079 118.700 0.106 0.000 2.568 109 N HA -0.206 4.504 4.740 -0.049 0.000 0.277 109 N C -1.130 174.450 175.510 0.117 0.000 1.200 109 N CA 0.311 53.413 53.050 0.087 0.000 0.702 109 N CB -1.059 37.467 38.487 0.066 0.000 0.889 109 N HN 0.473 nan 8.380 nan 0.000 0.546 110 I N 0.366 121.018 120.570 0.136 0.000 2.913 110 I HA 0.237 4.378 4.170 -0.049 0.000 0.302 110 I C -0.101 176.120 176.117 0.173 0.000 1.246 110 I CA -0.932 60.469 61.300 0.168 0.000 1.010 110 I CB 1.866 40.004 38.000 0.230 0.000 1.259 110 I HN 0.394 nan 8.210 nan 0.000 0.434 111 Q N 3.212 123.136 119.800 0.206 0.000 2.352 111 Q HA 0.393 4.703 4.340 -0.049 0.000 0.260 111 Q C -1.668 174.449 176.000 0.195 0.000 0.976 111 Q CA 0.122 56.029 55.803 0.172 0.000 0.881 111 Q CB 1.242 30.070 28.738 0.150 0.000 1.235 111 Q HN 0.386 nan 8.270 nan 0.000 0.419 112 V N 5.990 125.968 119.914 0.106 0.000 2.495 112 V HA 0.509 4.600 4.120 -0.049 0.000 0.298 112 V C -0.348 175.742 176.094 -0.007 0.000 1.031 112 V CA -0.614 61.727 62.300 0.069 0.000 0.871 112 V CB 1.565 33.377 31.823 -0.017 0.000 0.988 112 V HN 0.747 nan 8.190 nan 0.000 0.432 113 I N 5.748 126.356 120.570 0.063 0.000 2.466 113 I HA 0.547 4.687 4.170 -0.049 0.000 0.289 113 I C -0.846 175.250 176.117 -0.036 0.000 1.026 113 I CA -0.401 60.903 61.300 0.007 0.000 1.078 113 I CB 2.057 40.020 38.000 -0.061 0.000 1.249 113 I HN 0.394 nan 8.210 nan 0.000 0.429 114 I N 5.585 126.012 120.570 -0.237 0.000 2.447 114 I HA 0.284 4.424 4.170 -0.049 0.000 0.287 114 I C -0.402 175.375 176.117 -0.568 0.000 1.023 114 I CA -0.510 60.543 61.300 -0.412 0.000 1.083 114 I CB 1.984 39.741 38.000 -0.406 0.000 1.245 114 I HN 0.589 nan 8.210 nan 0.000 0.434 115 Q N 7.112 126.573 119.800 -0.564 0.000 2.303 115 Q HA 0.528 4.839 4.340 -0.049 0.000 0.257 115 Q C -1.240 174.525 176.000 -0.391 0.000 0.941 115 Q CA -0.534 54.829 55.803 -0.733 0.000 0.931 115 Q CB 1.401 30.087 28.738 -0.086 0.000 1.215 115 Q HN 0.608 nan 8.270 nan 0.000 0.437 116 I N 5.585 125.938 120.570 -0.362 0.000 2.321 116 I HA 0.129 4.270 4.170 -0.049 0.000 0.291 116 I C 0.015 176.107 176.117 -0.041 0.000 0.998 116 I CA -0.568 60.647 61.300 -0.143 0.000 1.227 116 I CB 1.224 39.160 38.000 -0.107 0.000 1.368 116 I HN 0.609 nan 8.210 nan 0.000 0.466 117 L N 6.269 127.493 121.223 0.001 0.000 2.727 117 L HA 0.046 4.357 4.340 -0.049 0.000 0.237 117 L C 1.160 178.000 176.870 -0.050 0.000 1.370 117 L CA -0.333 54.534 54.840 0.045 0.000 1.248 117 L CB -0.792 41.371 42.059 0.173 0.000 1.556 117 L HN 0.666 nan 8.230 nan 0.000 0.420 118 D N 0.008 120.375 120.400 -0.055 0.000 2.117 118 D HA -0.259 4.351 4.640 -0.049 0.000 0.197 118 D C 1.411 177.638 176.300 -0.122 0.000 0.987 118 D CA 1.615 55.588 54.000 -0.045 0.000 0.829 118 D CB -0.165 40.704 40.800 0.114 0.000 0.961 118 D HN 0.482 nan 8.370 nan 0.000 0.460 119 D N 1.432 121.560 120.400 -0.454 0.000 2.123 119 D HA -0.196 4.414 4.640 -0.049 0.000 0.196 119 D C 2.298 178.516 176.300 -0.136 0.000 0.992 119 D CA 0.758 54.393 54.000 -0.608 0.000 0.833 119 D CB -0.886 39.384 40.800 -0.883 0.000 0.954 119 D HN 0.383 nan 8.370 nan 0.000 0.455 120 I N 0.023 120.577 120.570 -0.028 0.000 2.361 120 I HA -0.222 3.919 4.170 -0.049 0.000 0.251 120 I C 2.538 178.764 176.117 0.182 0.000 1.133 120 I CA 0.961 62.334 61.300 0.121 0.000 1.413 120 I CB -0.269 37.875 38.000 0.240 0.000 1.073 120 I HN -0.023 nan 8.210 nan 0.000 0.424 121 K N 1.268 121.690 120.400 0.037 0.000 2.002 121 K HA -0.148 4.142 4.320 -0.049 0.000 0.209 121 K C 1.998 178.639 176.600 0.069 0.000 1.048 121 K CA 1.508 57.773 56.287 -0.035 0.000 0.930 121 K CB -0.316 32.015 32.500 -0.280 0.000 0.714 121 K HN 0.032 nan 8.250 nan 0.000 0.438 122 V N 1.260 121.216 119.914 0.069 0.000 2.380 122 V HA -0.260 3.831 4.120 -0.049 0.000 0.251 122 V C 2.206 178.355 176.094 0.091 0.000 1.063 122 V CA 1.838 64.200 62.300 0.102 0.000 1.055 122 V CB -0.426 31.509 31.823 0.186 0.000 0.657 122 V HN 0.330 nan 8.190 nan 0.000 0.455 123 L N -0.071 121.204 121.223 0.086 0.000 2.313 123 L HA -0.012 4.298 4.340 -0.049 0.000 0.214 123 L C 1.487 178.409 176.870 0.086 0.000 1.119 123 L CA 0.788 55.671 54.840 0.071 0.000 0.809 123 L CB -0.395 41.695 42.059 0.051 0.000 0.933 123 L HN 0.370 nan 8.230 nan 0.000 0.449 124 N N 1.051 119.828 118.700 0.129 0.000 2.375 124 N HA 0.050 4.760 4.740 -0.049 0.000 0.220 124 N C 0.031 175.610 175.510 0.115 0.000 1.170 124 N CA 0.031 53.164 53.050 0.139 0.000 0.833 124 N CB 0.173 38.785 38.487 0.207 0.000 1.069 124 N HN 0.147 nan 8.380 nan 0.000 0.479 125 R N -0.091 120.462 120.500 0.087 0.000 3.722 125 R HA -0.212 4.098 4.340 -0.049 0.000 0.284 125 R C 0.052 176.396 176.300 0.073 0.000 1.165 125 R CA 0.832 56.972 56.100 0.068 0.000 0.779 125 R CB -1.486 28.846 30.300 0.054 0.000 1.179 125 R HN 0.448 nan 8.270 nan 0.000 0.491 126 E N -0.661 119.593 120.200 0.091 0.000 2.481 126 E HA 0.326 4.646 4.350 -0.049 0.000 0.198 126 E C 0.064 176.700 176.600 0.059 0.000 1.027 126 E CA 0.474 56.927 56.400 0.088 0.000 0.900 126 E CB 0.944 30.727 29.700 0.138 0.000 0.993 126 E HN 0.448 nan 8.360 nan 0.000 0.482 127 A N 0.555 123.405 122.820 0.050 0.000 2.594 127 A HA 0.362 4.652 4.320 -0.049 0.000 0.296 127 A C -0.133 177.476 177.584 0.041 0.000 1.056 127 A CA -0.888 51.172 52.037 0.037 0.000 0.693 127 A CB 0.698 19.711 19.000 0.022 0.000 1.278 127 A HN 0.061 nan 8.150 nan 0.000 0.408 128 T N -0.428 114.144 114.554 0.030 0.000 2.788 128 T HA 0.483 4.804 4.350 -0.049 0.000 0.287 128 T C 1.397 176.111 174.700 0.024 0.000 1.007 128 T CA 0.076 62.189 62.100 0.021 0.000 1.005 128 T CB 0.199 69.071 68.868 0.005 0.000 1.012 128 T HN 0.500 nan 8.240 nan 0.000 0.530 129 I N 1.274 121.840 120.570 -0.008 0.000 2.264 129 I HA -0.203 3.937 4.170 -0.049 0.000 0.248 129 I C 2.188 178.283 176.117 -0.038 0.000 1.111 129 I CA 1.405 62.673 61.300 -0.053 0.000 1.382 129 I CB -0.538 37.329 38.000 -0.221 0.000 1.060 129 I HN 0.627 nan 8.210 nan 0.000 0.418 130 N N 0.768 119.449 118.700 -0.031 0.000 2.109 130 N HA -0.148 4.563 4.740 -0.049 0.000 0.188 130 N C 1.688 177.203 175.510 0.009 0.000 1.034 130 N CA 1.087 54.128 53.050 -0.015 0.000 0.846 130 N CB -0.293 38.185 38.487 -0.015 0.000 1.010 130 N HN 0.308 nan 8.380 nan 0.000 0.425 131 E N 0.570 120.777 120.200 0.013 0.000 2.070 131 E HA -0.212 4.109 4.350 -0.049 0.000 0.197 131 E C 1.906 178.521 176.600 0.026 0.000 1.004 131 E CA 1.411 57.823 56.400 0.021 0.000 0.805 131 E CB -0.206 29.507 29.700 0.021 0.000 0.744 131 E HN 0.415 nan 8.360 nan 0.000 0.451 132 A N 0.765 123.605 122.820 0.034 0.000 1.933 132 A HA -0.224 4.066 4.320 -0.049 0.000 0.218 132 A C 2.238 179.854 177.584 0.053 0.000 1.175 132 A CA 1.876 53.938 52.037 0.041 0.000 0.628 132 A CB -0.634 18.420 19.000 0.090 0.000 0.814 132 A HN 0.268 nan 8.150 nan 0.000 0.444 133 S N -0.455 115.281 115.700 0.060 0.000 2.368 133 S HA -0.203 4.238 4.470 -0.049 0.000 0.224 133 S C 2.086 176.717 174.600 0.052 0.000 1.029 133 S CA 1.865 60.103 58.200 0.063 0.000 0.988 133 S CB -0.318 62.908 63.200 0.043 0.000 0.838 133 S HN 0.586 nan 8.310 nan 0.000 0.462 134 K N -0.006 120.419 120.400 0.041 0.000 2.147 134 K HA -0.005 4.286 4.320 -0.049 0.000 0.205 134 K C 2.181 178.813 176.600 0.053 0.000 1.049 134 K CA 1.496 57.809 56.287 0.044 0.000 0.936 134 K CB -0.177 32.345 32.500 0.037 0.000 0.722 134 K HN 0.481 nan 8.250 nan 0.000 0.446 135 M N -0.431 119.197 119.600 0.046 0.000 2.156 135 M HA -0.102 4.349 4.480 -0.049 0.000 0.264 135 M C 2.162 178.495 176.300 0.056 0.000 1.067 135 M CA 1.351 56.680 55.300 0.048 0.000 1.131 135 M CB -0.010 32.598 32.600 0.014 0.000 1.368 135 M HN 0.011 nan 8.290 nan 0.000 0.416 136 S N 0.783 116.509 115.700 0.043 0.000 2.382 136 S HA -0.096 4.345 4.470 -0.049 0.000 0.228 136 S C 1.630 176.268 174.600 0.063 0.000 1.027 136 S CA 1.190 59.417 58.200 0.044 0.000 0.991 136 S CB -0.480 62.749 63.200 0.048 0.000 0.823 136 S HN 0.417 nan 8.310 nan 0.000 0.469 137 N N 1.887 120.628 118.700 0.069 0.000 2.058 137 N HA -0.096 4.614 4.740 -0.049 0.000 0.191 137 N C 1.278 176.837 175.510 0.082 0.000 1.037 137 N CA 1.351 54.444 53.050 0.071 0.000 0.848 137 N CB -0.748 37.778 38.487 0.064 0.000 1.021 137 N HN 0.277 nan 8.380 nan 0.000 0.422 138 D N 0.611 121.071 120.400 0.099 0.000 2.116 138 D HA -0.150 4.461 4.640 -0.049 0.000 0.193 138 D C 2.036 178.492 176.300 0.259 0.000 0.998 138 D CA 0.523 54.609 54.000 0.143 0.000 0.836 138 D CB -0.485 40.430 40.800 0.191 0.000 0.951 138 D HN 0.112 nan 8.370 nan 0.000 0.449 139 L N 0.535 121.903 121.223 0.242 0.000 1.989 139 L HA -0.159 4.152 4.340 -0.049 0.000 0.211 139 L C 2.296 179.290 176.870 0.208 0.000 1.071 139 L CA 1.669 56.664 54.840 0.259 0.000 0.749 139 L CB -0.666 41.456 42.059 0.106 0.000 0.890 139 L HN 0.028 nan 8.230 nan 0.000 0.431 140 M N -0.924 118.735 119.600 0.098 0.000 2.144 140 M HA -0.293 4.158 4.480 -0.049 0.000 0.260 140 M C 2.169 178.484 176.300 0.025 0.000 1.067 140 M CA 1.886 57.204 55.300 0.029 0.000 1.095 140 M CB -0.473 32.134 32.600 0.012 0.000 1.365 140 M HN 0.256 nan 8.290 nan 0.000 0.406 141 K N -0.532 119.885 120.400 0.028 0.000 2.057 141 K HA -0.161 4.130 4.320 -0.049 0.000 0.207 141 K C 1.775 178.342 176.600 -0.054 0.000 1.049 141 K CA 1.523 57.767 56.287 -0.073 0.000 0.931 141 K CB -0.323 32.090 32.500 -0.145 0.000 0.714 141 K HN 0.298 nan 8.250 nan 0.000 0.440 142 Y N 1.201 121.554 120.300 0.087 0.000 2.224 142 Y HA -0.175 4.375 4.550 0.001 0.000 0.289 142 Y C 2.122 178.246 175.900 0.373 0.000 1.146 142 Y CA 1.083 59.323 58.100 0.234 0.000 1.182 142 Y CB -0.256 38.373 38.460 0.281 0.000 0.983 142 Y HN 0.001 nan 8.280 nan 0.000 0.524 143 I N -0.730 120.088 120.570 0.413 0.000 2.233 143 I HA -0.290 3.851 4.170 -0.049 0.000 0.243 143 I C 2.030 178.421 176.117 0.456 0.000 1.093 143 I CA 1.195 62.734 61.300 0.398 0.000 1.380 143 I CB -0.489 37.562 38.000 0.084 0.000 1.067 143 I HN 0.157 nan 8.210 nan 0.000 0.413 144 L N 0.670 121.995 121.223 0.170 0.000 2.191 144 L HA -0.192 4.118 4.340 -0.049 0.000 0.212 144 L C 2.796 179.718 176.870 0.086 0.000 1.103 144 L CA 0.995 55.897 54.840 0.102 0.000 0.769 144 L CB -0.713 41.291 42.059 -0.092 0.000 0.908 144 L HN 0.255 nan 8.230 nan 0.000 0.438 145 A N 0.022 122.845 122.820 0.005 0.000 1.978 145 A HA -0.221 4.069 4.320 -0.049 0.000 0.220 145 A C 1.945 179.429 177.584 -0.166 0.000 1.170 145 A CA 1.481 53.386 52.037 -0.220 0.000 0.636 145 A CB -0.852 17.858 19.000 -0.484 0.000 0.810 145 A HN 0.383 nan 8.150 nan 0.000 0.448 146 F N -0.116 119.835 119.950 0.001 0.000 2.546 146 F HA 0.196 4.683 4.527 -0.066 0.000 0.298 146 F C 1.741 177.390 175.800 -0.251 0.000 1.120 146 F CA 0.914 58.835 58.000 -0.132 0.000 1.456 146 F CB -0.374 38.474 39.000 -0.254 0.000 1.088 146 F HN 0.376 nan 8.300 nan 0.000 0.572 147 G N 0.701 109.528 108.800 0.045 0.000 2.422 147 G HA2 -0.296 3.634 3.960 -0.049 0.000 0.290 147 G HA3 -0.296 3.634 3.960 -0.049 0.000 0.290 147 G C -0.116 174.778 174.900 -0.010 0.000 1.059 147 G CA -0.600 44.519 45.100 0.033 0.000 1.242 147 G HN 0.195 nan 8.290 nan 0.000 0.520 148 F N -0.049 119.959 119.950 0.096 0.000 2.368 148 F HA 0.430 4.919 4.527 -0.062 0.000 0.308 148 F C 1.145 176.999 175.800 0.091 0.000 1.198 148 F CA -0.544 57.502 58.000 0.077 0.000 1.130 148 F CB 0.522 39.557 39.000 0.060 0.000 1.300 148 F HN 0.238 nan 8.300 nan 0.000 0.537 149 N N 1.360 120.241 118.700 0.302 0.000 2.421 149 N HA -0.002 4.709 4.740 -0.049 0.000 0.260 149 N C 0.533 176.191 175.510 0.247 0.000 1.173 149 N CA 0.265 53.443 53.050 0.213 0.000 0.960 149 N CB 0.028 38.608 38.487 0.156 0.000 1.273 149 N HN 0.535 nan 8.380 nan 0.000 0.497 150 E N 1.309 121.667 120.200 0.263 0.000 2.265 150 E HA -0.148 4.172 4.350 -0.049 0.000 0.196 150 E C 0.101 176.856 176.600 0.257 0.000 0.996 150 E CA 0.765 57.362 56.400 0.328 0.000 0.832 150 E CB 0.256 30.188 29.700 0.386 0.000 0.756 150 E HN 0.590 nan 8.360 nan 0.000 0.491 151 D N 0.775 121.281 120.400 0.177 0.000 2.312 151 D HA -0.045 4.566 4.640 -0.049 0.000 0.211 151 D C 0.715 177.097 176.300 0.137 0.000 0.964 151 D CA 0.958 55.037 54.000 0.131 0.000 0.877 151 D CB 0.152 41.005 40.800 0.089 0.000 0.924 151 D HN 0.116 nan 8.370 nan 0.000 0.515 152 K N -0.133 120.359 120.400 0.153 0.000 2.792 152 K HA 0.192 4.483 4.320 -0.049 0.000 0.207 152 K C -0.510 176.171 176.600 0.135 0.000 1.103 152 K CA -0.056 56.312 56.287 0.136 0.000 1.048 152 K CB 1.372 33.943 32.500 0.118 0.000 0.777 152 K HN -0.161 nan 8.250 nan 0.000 0.468 153 T N 1.033 115.694 114.554 0.178 0.000 2.864 153 T HA 0.289 4.609 4.350 -0.049 0.000 0.299 153 T C -1.466 173.386 174.700 0.254 0.000 1.011 153 T CA -0.513 61.654 62.100 0.112 0.000 0.975 153 T CB 0.645 69.511 68.868 -0.003 0.000 0.962 153 T HN 0.077 nan 8.240 nan 0.000 0.448 154 F N 5.237 125.166 119.950 -0.036 0.000 2.347 154 F HA 0.647 5.149 4.527 -0.040 0.000 0.366 154 F C -0.974 174.849 175.800 0.039 0.000 1.107 154 F CA -1.789 56.231 58.000 0.033 0.000 1.058 154 F CB 0.224 39.087 39.000 -0.229 0.000 1.236 154 F HN 0.437 nan 8.300 nan 0.000 0.456 155 I N 8.252 128.673 120.570 -0.250 0.000 2.378 155 I HA 0.337 4.477 4.170 -0.049 0.000 0.291 155 I C -1.103 174.770 176.117 -0.407 0.000 0.992 155 I CA -0.963 60.131 61.300 -0.344 0.000 1.154 155 I CB 1.128 39.015 38.000 -0.188 0.000 1.315 155 I HN 0.565 nan 8.210 nan 0.000 0.448 156 Y N 3.043 123.039 120.300 -0.507 0.000 2.581 156 Y HA 0.783 5.305 4.550 -0.047 0.000 0.345 156 Y C -0.409 175.440 175.900 -0.085 0.000 1.036 156 Y CA -1.257 56.633 58.100 -0.351 0.000 1.042 156 Y CB 1.261 39.383 38.460 -0.564 0.000 1.289 156 Y HN 0.533 nan 8.280 nan 0.000 0.471 157 T N -1.004 113.689 114.554 0.231 0.000 2.859 157 T HA 0.285 4.606 4.350 -0.049 0.000 0.281 157 T C 0.049 175.009 174.700 0.433 0.000 1.005 157 T CA -0.478 61.751 62.100 0.215 0.000 1.025 157 T CB 1.486 70.460 68.868 0.177 0.000 0.977 157 T HN 0.699 nan 8.240 nan 0.000 0.458 158 D N 1.051 121.658 120.400 0.345 0.000 2.092 158 D HA -0.108 4.503 4.640 -0.049 0.000 0.193 158 D C 1.592 178.123 176.300 0.385 0.000 0.994 158 D CA 1.717 55.977 54.000 0.433 0.000 0.828 158 D CB -0.432 40.524 40.800 0.260 0.000 0.963 158 D HN 0.788 nan 8.370 nan 0.000 0.450 159 Y N 0.805 121.249 120.300 0.240 0.000 2.241 159 Y HA -0.213 4.304 4.550 -0.054 0.000 0.286 159 Y C 2.664 178.664 175.900 0.166 0.000 1.166 159 Y CA 1.162 59.342 58.100 0.132 0.000 1.203 159 Y CB 0.054 38.549 38.460 0.057 0.000 0.977 159 Y HN 0.049 nan 8.280 nan 0.000 0.529 160 Q N -0.773 119.245 119.800 0.364 0.000 2.212 160 Q HA -0.205 4.105 4.340 -0.049 0.000 0.199 160 Q C 1.228 177.408 176.000 0.300 0.000 0.950 160 Q CA 1.225 57.194 55.803 0.278 0.000 0.863 160 Q CB -0.201 28.683 28.738 0.243 0.000 0.944 160 Q HN 0.655 nan 8.270 nan 0.000 0.465 161 Y N -0.450 119.985 120.300 0.225 0.000 2.467 161 Y HA 0.145 4.667 4.550 -0.046 0.000 0.250 161 Y C 1.327 177.310 175.900 0.138 0.000 1.155 161 Y CA -0.661 57.513 58.100 0.122 0.000 1.249 161 Y CB -0.049 38.397 38.460 -0.023 0.000 1.146 161 Y HN 0.061 nan 8.280 nan 0.000 0.524 162 F N 0.277 120.243 119.950 0.026 0.000 2.095 162 F HA -0.128 4.368 4.527 -0.052 0.000 0.298 162 F C 2.410 178.151 175.800 -0.097 0.000 1.104 162 F CA 2.231 60.226 58.000 -0.007 0.000 1.232 162 F CB -0.619 38.405 39.000 0.040 0.000 0.987 162 F HN 0.112 nan 8.300 nan 0.000 0.475 163 G N 0.027 108.880 108.800 0.089 0.000 2.469 163 G HA2 -0.281 3.649 3.960 -0.049 0.000 0.219 163 G HA3 -0.281 3.649 3.960 -0.049 0.000 0.219 163 G C 1.691 176.520 174.900 -0.119 0.000 1.150 163 G CA 0.799 45.912 45.100 0.022 0.000 0.763 163 G HN 0.211 nan 8.290 nan 0.000 0.561 164 K N -0.466 119.728 120.400 -0.343 0.000 2.360 164 K HA 0.070 4.361 4.320 -0.049 0.000 0.201 164 K C 2.008 178.363 176.600 -0.408 0.000 1.046 164 K CA 0.755 56.785 56.287 -0.428 0.000 0.945 164 K CB -0.040 32.005 32.500 -0.758 0.000 0.750 164 K HN 0.496 nan 8.250 nan 0.000 0.464 165 M N -1.175 118.165 119.600 -0.434 0.000 2.279 165 M HA 0.019 4.469 4.480 -0.049 0.000 0.299 165 M C 1.506 177.662 176.300 -0.239 0.000 0.970 165 M CA 0.059 55.151 55.300 -0.345 0.000 1.065 165 M CB 0.282 32.647 32.600 -0.392 0.000 1.669 165 M HN -0.071 nan 8.290 nan 0.000 0.582 166 Y N 1.634 121.728 120.300 -0.342 0.000 2.145 166 Y HA -0.197 4.324 4.550 -0.049 0.000 0.286 166 Y C 1.983 177.808 175.900 -0.125 0.000 1.145 166 Y CA 2.047 59.982 58.100 -0.275 0.000 1.148 166 Y CB -0.417 37.995 38.460 -0.080 0.000 0.981 166 Y HN 0.154 nan 8.280 nan 0.000 0.507 167 R N -0.441 119.925 120.500 -0.222 0.000 2.136 167 R HA -0.228 4.082 4.340 -0.049 0.000 0.242 167 R C 2.608 178.775 176.300 -0.220 0.000 1.131 167 R CA 2.703 58.644 56.100 -0.264 0.000 0.937 167 R CB -1.214 29.017 30.300 -0.116 0.000 0.863 167 R HN 0.550 nan 8.270 nan 0.000 0.435 168 T N -1.245 113.231 114.554 -0.130 0.000 3.055 168 T HA 0.055 4.376 4.350 -0.049 0.000 0.265 168 T C 1.823 176.513 174.700 -0.017 0.000 1.111 168 T CA 0.621 62.700 62.100 -0.035 0.000 1.118 168 T CB -0.140 68.710 68.868 -0.030 0.000 0.909 168 T HN 0.168 nan 8.240 nan 0.000 0.501 169 I N 2.366 122.882 120.570 -0.090 0.000 2.142 169 I HA -0.168 3.973 4.170 -0.049 0.000 0.240 169 I C 3.058 179.147 176.117 -0.047 0.000 1.078 169 I CA 1.634 62.913 61.300 -0.035 0.000 1.343 169 I CB -0.470 37.504 38.000 -0.044 0.000 1.046 169 I HN 0.467 nan 8.210 nan 0.000 0.405 170 S N 1.048 116.617 115.700 -0.219 0.000 2.383 170 S HA -0.186 4.255 4.470 -0.049 0.000 0.229 170 S C 1.966 176.502 174.600 -0.107 0.000 1.030 170 S CA 0.986 59.056 58.200 -0.216 0.000 1.002 170 S CB -0.638 62.285 63.200 -0.462 0.000 0.829 170 S HN 0.234 nan 8.310 nan 0.000 0.467 171 L N 1.455 122.620 121.223 -0.097 0.000 2.046 171 L HA 0.057 4.367 4.340 -0.049 0.000 0.208 171 L C 2.768 179.605 176.870 -0.056 0.000 1.077 171 L CA 1.053 55.847 54.840 -0.076 0.000 0.747 171 L CB -1.028 40.991 42.059 -0.067 0.000 0.896 171 L HN 0.244 nan 8.230 nan 0.000 0.432 172 V N -0.678 119.239 119.914 0.006 0.000 2.343 172 V HA -0.268 3.823 4.120 -0.049 0.000 0.247 172 V C 2.389 178.519 176.094 0.060 0.000 1.051 172 V CA 1.514 63.844 62.300 0.050 0.000 1.036 172 V CB -0.525 31.386 31.823 0.146 0.000 0.654 172 V HN 0.484 nan 8.190 nan 0.000 0.451 173 E N 0.137 120.375 120.200 0.063 0.000 2.038 173 E HA -0.298 4.022 4.350 -0.049 0.000 0.195 173 E C 2.305 178.936 176.600 0.051 0.000 1.000 173 E CA 1.497 57.944 56.400 0.078 0.000 0.803 173 E CB -0.243 29.508 29.700 0.084 0.000 0.750 173 E HN 0.492 nan 8.360 nan 0.000 0.448 174 K N 0.509 120.917 120.400 0.014 0.000 2.113 174 K HA -0.176 4.114 4.320 -0.049 0.000 0.208 174 K C 1.962 178.560 176.600 -0.002 0.000 1.047 174 K CA 1.319 57.605 56.287 -0.002 0.000 0.928 174 K CB -0.083 32.396 32.500 -0.034 0.000 0.716 174 K HN 0.092 nan 8.250 nan 0.000 0.446 175 A N 0.471 123.284 122.820 -0.013 0.000 2.169 175 A HA -0.018 4.272 4.320 -0.049 0.000 0.212 175 A C 0.874 178.469 177.584 0.017 0.000 1.153 175 A CA 0.979 53.001 52.037 -0.025 0.000 0.756 175 A CB -0.132 18.824 19.000 -0.073 0.000 0.813 175 A HN 0.444 nan 8.150 nan 0.000 0.471 176 T N -1.571 113.017 114.554 0.057 0.000 2.772 176 T HA 0.687 5.007 4.350 -0.049 0.000 0.288 176 T C -0.231 174.538 174.700 0.115 0.000 0.994 176 T CA -0.101 62.055 62.100 0.093 0.000 0.951 176 T CB 1.246 70.197 68.868 0.138 0.000 0.933 176 T HN 0.591 nan 8.240 nan 0.000 0.447 177 A N 3.741 126.627 122.820 0.110 0.000 2.354 177 A HA 0.437 4.727 4.320 -0.049 0.000 0.269 177 A C 0.781 178.480 177.584 0.191 0.000 1.109 177 A CA -0.761 51.357 52.037 0.136 0.000 0.800 177 A CB -0.028 19.034 19.000 0.102 0.000 1.045 177 A HN 1.042 nan 8.150 nan 0.000 0.489 178 Y N 3.195 123.563 120.300 0.113 0.000 2.165 178 Y HA -0.325 4.195 4.550 -0.050 0.000 0.286 178 Y C 2.098 178.107 175.900 0.181 0.000 1.155 178 Y CA 2.927 61.119 58.100 0.154 0.000 1.164 178 Y CB -0.232 38.298 38.460 0.117 0.000 0.978 178 Y HN 0.861 nan 8.280 nan 0.000 0.513 179 N N -0.188 118.543 118.700 0.052 0.000 2.289 179 N HA -0.151 4.559 4.740 -0.049 0.000 0.184 179 N C 1.511 177.001 175.510 -0.033 0.000 1.016 179 N CA 1.736 54.758 53.050 -0.046 0.000 0.872 179 N CB -1.187 37.336 38.487 0.061 0.000 0.973 179 N HN 0.328 nan 8.380 nan 0.000 0.433 180 V N -0.348 119.583 119.914 0.029 0.000 2.626 180 V HA -0.061 4.030 4.120 -0.049 0.000 0.252 180 V C 2.030 178.172 176.094 0.081 0.000 1.067 180 V CA 1.056 63.388 62.300 0.053 0.000 1.081 180 V CB -0.166 31.701 31.823 0.073 0.000 0.686 180 V HN 0.269 nan 8.190 nan 0.000 0.468 181 V N -1.183 118.788 119.914 0.094 0.000 3.212 181 V HA 0.023 4.114 4.120 -0.049 0.000 0.244 181 V C 2.529 178.712 176.094 0.147 0.000 1.151 181 V CA 1.260 63.705 62.300 0.242 0.000 1.119 181 V CB 0.219 32.292 31.823 0.416 0.000 0.838 181 V HN 0.574 nan 8.190 nan 0.000 0.470 182 Q N 0.404 120.128 119.800 -0.127 0.000 2.547 182 Q HA -0.055 4.255 4.340 -0.049 0.000 0.217 182 Q C -0.899 175.031 176.000 -0.117 0.000 0.978 182 Q CA 1.241 56.919 55.803 -0.208 0.000 0.962 182 Q CB -1.263 27.073 28.738 -0.671 0.000 0.990 182 Q HN 0.657 nan 8.270 nan 0.000 0.538 183 P HA 0.140 nan 4.420 nan 0.000 0.219 183 P C 1.025 178.255 177.300 -0.116 0.000 1.129 183 P CA -0.044 63.016 63.100 -0.066 0.000 0.910 183 P CB -0.058 31.629 31.700 -0.021 0.000 0.853 184 F N 0.070 119.867 119.950 -0.255 0.000 2.216 184 F HA 0.043 4.540 4.527 -0.051 0.000 0.300 184 F C 0.276 175.607 175.800 -0.781 0.000 1.085 184 F CA 1.115 58.822 58.000 -0.488 0.000 1.326 184 F CB -0.109 38.551 39.000 -0.566 0.000 1.027 184 F HN -0.281 nan 8.300 nan 0.000 0.497 185 F N -0.414 119.294 119.950 -0.404 0.000 2.507 185 F HA 0.321 4.817 4.527 -0.050 0.000 0.327 185 F C 0.380 175.836 175.800 -0.573 0.000 1.068 185 F CA -1.246 56.374 58.000 -0.633 0.000 0.965 185 F CB 0.343 38.718 39.000 -1.041 0.000 1.192 185 F HN -0.363 nan 8.300 nan 0.000 0.476 186 N N 2.692 121.271 118.700 -0.201 0.000 2.968 186 N HA 0.175 4.886 4.740 -0.049 0.000 0.271 186 N C -1.029 174.529 175.510 0.080 0.000 1.174 186 N CA -0.043 52.963 53.050 -0.074 0.000 1.096 186 N CB -0.083 38.385 38.487 -0.032 0.000 1.403 186 N HN 0.453 nan 8.380 nan 0.000 0.522 187 F N 0.388 120.445 119.950 0.178 0.000 2.504 187 F HA 0.039 4.535 4.527 -0.050 0.000 0.369 187 F C 1.713 177.667 175.800 0.257 0.000 1.082 187 F CA -0.140 57.997 58.000 0.229 0.000 1.216 187 F CB 1.095 40.300 39.000 0.341 0.000 1.108 187 F HN 0.258 nan 8.300 nan 0.000 0.554 188 E N 2.649 123.102 120.200 0.422 0.000 2.526 188 E HA -0.045 4.275 4.350 -0.049 0.000 0.208 188 E C 0.303 177.127 176.600 0.373 0.000 0.997 188 E CA -0.123 56.477 56.400 0.334 0.000 0.961 188 E CB 0.167 29.986 29.700 0.197 0.000 1.030 188 E HN 0.784 nan 8.360 nan 0.000 0.483 189 Y N -1.020 119.364 120.300 0.139 0.000 4.776 189 Y HA -0.396 4.124 4.550 -0.049 0.000 0.268 189 Y C 1.191 177.104 175.900 0.022 0.000 0.987 189 Y CA 1.416 59.544 58.100 0.046 0.000 1.944 189 Y CB -2.189 36.298 38.460 0.045 0.000 1.281 189 Y HN 0.136 nan 8.280 nan 0.000 0.480 190 S N -0.864 114.608 115.700 -0.380 0.000 2.503 190 S HA 0.130 4.571 4.470 -0.049 0.000 0.217 190 S C 0.419 174.955 174.600 -0.108 0.000 0.999 190 S CA 0.318 58.338 58.200 -0.301 0.000 0.914 190 S CB 0.054 63.096 63.200 -0.264 0.000 0.782 190 S HN 0.485 nan 8.310 nan 0.000 0.520 191 D N 3.777 124.164 120.400 -0.021 0.000 2.449 191 D HA 0.158 4.769 4.640 -0.049 0.000 0.236 191 D C 0.229 176.508 176.300 -0.035 0.000 1.149 191 D CA 0.326 54.334 54.000 0.014 0.000 0.878 191 D CB 0.296 41.154 40.800 0.096 0.000 1.198 191 D HN 0.705 nan 8.370 nan 0.000 0.446 192 N N 1.082 119.761 118.700 -0.035 0.000 2.482 192 N HA 0.008 4.719 4.740 -0.049 0.000 0.260 192 N C 1.297 176.757 175.510 -0.084 0.000 1.236 192 N CA -0.383 52.637 53.050 -0.049 0.000 0.938 192 N CB 0.687 39.157 38.487 -0.028 0.000 1.128 192 N HN 0.409 nan 8.380 nan 0.000 0.448 193 I N 0.427 120.952 120.570 -0.076 0.000 2.113 193 I HA -0.330 3.810 4.170 -0.049 0.000 0.242 193 I C 2.251 178.311 176.117 -0.095 0.000 1.057 193 I CA 2.129 63.377 61.300 -0.087 0.000 1.314 193 I CB -0.814 37.155 38.000 -0.053 0.000 1.022 193 I HN 0.919 nan 8.210 nan 0.000 0.408 194 G N 0.065 108.828 108.800 -0.063 0.000 2.422 194 G HA2 -0.289 3.642 3.960 -0.049 0.000 0.218 194 G HA3 -0.289 3.642 3.960 -0.049 0.000 0.218 194 G C 1.694 176.551 174.900 -0.073 0.000 1.146 194 G CA 0.802 45.875 45.100 -0.046 0.000 0.769 194 G HN 0.322 nan 8.290 nan 0.000 0.547 195 K N -0.040 120.302 120.400 -0.096 0.000 2.103 195 K HA 0.027 4.317 4.320 -0.049 0.000 0.207 195 K C 2.480 178.844 176.600 -0.393 0.000 1.048 195 K CA 0.861 57.072 56.287 -0.127 0.000 0.930 195 K CB -0.243 32.223 32.500 -0.057 0.000 0.716 195 K HN 0.338 nan 8.250 nan 0.000 0.444 196 L N -0.182 120.712 121.223 -0.548 0.000 2.093 196 L HA -0.118 4.192 4.340 -0.049 0.000 0.208 196 L C 2.434 179.084 176.870 -0.368 0.000 1.085 196 L CA 1.177 55.504 54.840 -0.855 0.000 0.755 196 L CB -0.488 41.283 42.059 -0.480 0.000 0.904 196 L HN 0.236 nan 8.230 nan 0.000 0.435 197 A N -0.475 122.253 122.820 -0.153 0.000 2.123 197 A HA -0.043 4.247 4.320 -0.049 0.000 0.214 197 A C 2.403 180.022 177.584 0.059 0.000 1.152 197 A CA 0.955 52.993 52.037 0.002 0.000 0.728 197 A CB -0.285 18.741 19.000 0.043 0.000 0.814 197 A HN 0.381 nan 8.150 nan 0.000 0.464 198 S N 1.465 117.173 115.700 0.013 0.000 2.372 198 S HA -0.163 4.277 4.470 -0.049 0.000 0.227 198 S C -0.413 174.264 174.600 0.128 0.000 1.044 198 S CA 1.901 60.143 58.200 0.069 0.000 1.050 198 S CB -1.673 61.535 63.200 0.014 0.000 0.901 198 S HN 0.487 nan 8.310 nan 0.000 0.447 199 P HA -0.061 nan 4.420 nan 0.000 0.217 199 P C 1.515 179.033 177.300 0.364 0.000 1.148 199 P CA 1.232 64.503 63.100 0.285 0.000 0.828 199 P CB -0.203 31.720 31.700 0.371 0.000 0.783 200 S N -0.482 115.378 115.700 0.267 0.000 2.359 200 S HA -0.197 4.243 4.470 -0.049 0.000 0.222 200 S C 1.822 176.572 174.600 0.250 0.000 1.038 200 S CA 1.417 59.762 58.200 0.242 0.000 1.051 200 S CB -1.202 62.121 63.200 0.205 0.000 0.944 200 S HN 0.140 nan 8.310 nan 0.000 0.433 201 I N 1.223 121.950 120.570 0.262 0.000 2.264 201 I HA -0.233 3.907 4.170 -0.049 0.000 0.248 201 I C 2.255 178.551 176.117 0.298 0.000 1.111 201 I CA 1.265 62.732 61.300 0.278 0.000 1.382 201 I CB -0.335 37.868 38.000 0.339 0.000 1.060 201 I HN 0.310 nan 8.210 nan 0.000 0.418 202 M N -0.467 119.329 119.600 0.328 0.000 2.447 202 M HA -0.070 4.381 4.480 -0.049 0.000 0.264 202 M C 2.301 178.822 176.300 0.368 0.000 1.095 202 M CA 1.654 57.184 55.300 0.384 0.000 1.125 202 M CB -0.434 32.419 32.600 0.421 0.000 1.389 202 M HN 0.426 nan 8.290 nan 0.000 0.459 203 T N -1.850 112.886 114.554 0.304 0.000 2.983 203 T HA 0.208 4.529 4.350 -0.049 0.000 0.250 203 T C 1.946 176.715 174.700 0.116 0.000 1.037 203 T CA 0.658 62.837 62.100 0.131 0.000 1.142 203 T CB -0.239 68.685 68.868 0.093 0.000 0.876 203 T HN 0.246 nan 8.240 nan 0.000 0.455 204 A N 2.433 125.389 122.820 0.228 0.000 1.978 204 A HA -0.049 4.241 4.320 -0.049 0.000 0.220 204 A C 2.596 180.256 177.584 0.127 0.000 1.170 204 A CA 2.228 54.432 52.037 0.279 0.000 0.636 204 A CB -1.250 17.849 19.000 0.165 0.000 0.810 204 A HN 0.829 nan 8.150 nan 0.000 0.448 205 S N -0.903 114.830 115.700 0.054 0.000 2.595 205 S HA 0.041 4.482 4.470 -0.049 0.000 0.235 205 S C 1.202 175.578 174.600 -0.374 0.000 0.974 205 S CA 1.110 59.313 58.200 0.006 0.000 0.942 205 S CB -0.511 62.872 63.200 0.305 0.000 0.766 205 S HN 0.555 nan 8.310 nan 0.000 0.536 206 M N 0.644 119.932 119.600 -0.520 0.000 2.549 206 M HA 0.425 4.875 4.480 -0.049 0.000 0.273 206 M C -1.180 174.703 176.300 -0.695 0.000 1.213 206 M CA -0.033 54.819 55.300 -0.747 0.000 0.976 206 M CB 0.102 32.239 32.600 -0.772 0.000 1.457 206 M HN 0.166 nan 8.290 nan 0.000 0.485 207 F N -0.807 119.157 119.950 0.024 0.000 2.556 207 F HA 0.280 4.778 4.527 -0.048 0.000 0.314 207 F C 1.350 177.159 175.800 0.015 0.000 1.106 207 F CA -1.199 56.763 58.000 -0.063 0.000 0.911 207 F CB 1.483 40.263 39.000 -0.367 0.000 1.190 207 F HN 0.019 nan 8.300 nan 0.000 0.448 208 S N 0.858 116.706 115.700 0.247 0.000 2.400 208 S HA -0.262 4.179 4.470 -0.049 0.000 0.232 208 S C 1.527 176.210 174.600 0.137 0.000 1.025 208 S CA 1.497 59.805 58.200 0.179 0.000 0.993 208 S CB -0.365 62.762 63.200 -0.121 0.000 0.808 208 S HN 0.748 nan 8.310 nan 0.000 0.478 209 Q N 1.455 121.191 119.800 -0.107 0.000 2.308 209 Q HA 0.028 4.338 4.340 -0.049 0.000 0.209 209 Q C 2.254 178.172 176.000 -0.136 0.000 0.985 209 Q CA 1.572 57.269 55.803 -0.176 0.000 0.881 209 Q CB -0.618 27.832 28.738 -0.481 0.000 0.917 209 Q HN 0.655 nan 8.270 nan 0.000 0.443 210 S N -0.844 114.721 115.700 -0.224 0.000 2.522 210 S HA -0.023 4.417 4.470 -0.049 0.000 0.227 210 S C -0.278 174.101 174.600 -0.369 0.000 0.986 210 S CA 0.449 58.409 58.200 -0.401 0.000 0.929 210 S CB 0.098 62.885 63.200 -0.688 0.000 0.769 210 S HN 0.361 nan 8.310 nan 0.000 0.529 211 Y N 1.104 121.534 120.300 0.217 0.000 2.525 211 Y HA 0.287 4.807 4.550 -0.049 0.000 0.365 211 Y C 1.377 177.417 175.900 0.234 0.000 0.929 211 Y CA -1.179 57.100 58.100 0.299 0.000 1.196 211 Y CB -0.410 38.163 38.460 0.189 0.000 1.232 211 Y HN 0.138 nan 8.280 nan 0.000 0.613 212 S N -2.175 113.672 115.700 0.243 0.000 2.469 212 S HA -0.256 4.184 4.470 -0.049 0.000 0.238 212 S C 1.636 176.234 174.600 -0.003 0.000 0.998 212 S CA 1.538 59.810 58.200 0.120 0.000 0.957 212 S CB -0.378 62.863 63.200 0.069 0.000 0.764 212 S HN 0.707 nan 8.310 nan 0.000 0.514 213 H N 0.530 119.487 119.070 -0.187 0.000 2.495 213 H HA 0.183 4.709 4.556 -0.049 0.000 0.287 213 H C 0.851 175.648 175.328 -0.886 0.000 1.033 213 H CA 1.083 56.732 56.048 -0.665 0.000 1.307 213 H CB -0.177 28.807 29.762 -1.295 0.000 1.401 213 H HN 0.525 nan 8.280 nan 0.000 0.555 214 F N -1.743 117.854 119.950 -0.587 0.000 2.717 214 F HA 0.263 4.760 4.527 -0.051 0.000 0.297 214 F C -0.402 174.766 175.800 -1.052 0.000 1.113 214 F CA -0.310 57.119 58.000 -0.951 0.000 1.319 214 F CB 0.636 38.882 39.000 -1.256 0.000 1.097 214 F HN -0.087 nan 8.300 nan 0.000 0.595 215 F N -1.177 118.791 119.950 0.030 0.000 2.576 215 F HA 0.437 4.935 4.527 -0.049 0.000 0.313 215 F C 0.852 176.641 175.800 -0.017 0.000 1.078 215 F CA -1.092 56.916 58.000 0.013 0.000 0.921 215 F CB 1.679 40.710 39.000 0.051 0.000 1.232 215 F HN -0.403 nan 8.300 nan 0.000 0.459 216 S N -0.808 114.996 115.700 0.173 0.000 2.549 216 S HA 0.178 4.619 4.470 -0.049 0.000 0.225 216 S C 0.279 174.924 174.600 0.076 0.000 1.039 216 S CA -0.124 58.124 58.200 0.080 0.000 0.942 216 S CB 0.398 63.614 63.200 0.026 0.000 0.881 216 S HN 0.453 nan 8.310 nan 0.000 0.503 217 S N 2.332 118.087 115.700 0.091 0.000 2.747 217 S HA 0.591 5.032 4.470 -0.049 0.000 0.300 217 S C -2.799 171.828 174.600 0.045 0.000 1.121 217 S CA -1.240 56.991 58.200 0.053 0.000 0.995 217 S CB 0.379 63.598 63.200 0.032 0.000 1.113 217 S HN 0.018 nan 8.310 nan 0.000 0.547 218 P HA 0.369 nan 4.420 nan 0.000 0.268 218 P C -1.515 175.744 177.300 -0.068 0.000 1.205 218 P CA -0.019 63.070 63.100 -0.017 0.000 0.771 218 P CB 0.321 32.026 31.700 0.009 0.000 0.858 219 A N 2.921 125.650 122.820 -0.153 0.000 2.359 219 A HA 0.451 4.741 4.320 -0.049 0.000 0.303 219 A C -0.073 177.448 177.584 -0.106 0.000 1.066 219 A CA -0.785 51.117 52.037 -0.225 0.000 0.730 219 A CB 1.131 19.730 19.000 -0.668 0.000 1.211 219 A HN 0.374 nan 8.150 nan 0.000 0.439 220 R N 0.321 120.770 120.500 -0.084 0.000 2.698 220 R HA 0.144 4.455 4.340 -0.049 0.000 0.266 220 R C -0.495 175.719 176.300 -0.144 0.000 1.026 220 R CA 0.392 56.465 56.100 -0.045 0.000 1.102 220 R CB 0.693 30.993 30.300 -0.001 0.000 0.978 220 R HN 0.725 nan 8.270 nan 0.000 0.436 221 C N 5.399 124.545 119.300 -0.257 0.000 2.345 221 C HA 0.412 4.843 4.460 -0.049 0.000 0.323 221 C C -0.665 174.064 174.990 -0.434 0.000 1.276 221 C CA -0.940 57.668 59.018 -0.683 0.000 1.543 221 C CB 0.465 27.754 27.740 -0.753 0.000 2.211 221 C HN 0.635 nan 8.230 nan 0.000 0.493 222 L N 8.483 129.366 121.223 -0.567 0.000 2.283 222 L HA 0.611 4.922 4.340 -0.049 0.000 0.281 222 L C -0.408 176.234 176.870 -0.380 0.000 1.033 222 L CA 0.124 54.565 54.840 -0.664 0.000 0.848 222 L CB 0.791 42.062 42.059 -1.314 0.000 1.226 222 L HN 0.545 nan 8.230 nan 0.000 0.429 223 V N 5.962 125.725 119.914 -0.251 0.000 2.607 223 V HA 0.398 4.489 4.120 -0.049 0.000 0.289 223 V C 0.391 176.392 176.094 -0.155 0.000 1.053 223 V CA -0.570 61.694 62.300 -0.059 0.000 0.996 223 V CB 1.464 33.346 31.823 0.099 0.000 0.995 223 V HN 0.594 nan 8.190 nan 0.000 0.476 224 L N 3.945 125.138 121.223 -0.049 0.000 2.329 224 L HA 0.771 5.081 4.340 -0.049 0.000 0.279 224 L C -0.641 176.282 176.870 0.089 0.000 1.014 224 L CA -0.253 54.613 54.840 0.044 0.000 0.814 224 L CB 1.818 43.968 42.059 0.151 0.000 1.257 224 L HN 0.638 nan 8.230 nan 0.000 0.424 225 D N 0.177 120.626 120.400 0.082 0.000 2.728 225 D HA 0.102 4.713 4.640 -0.049 0.000 0.249 225 D C -1.267 174.907 176.300 -0.211 0.000 1.225 225 D CA -0.346 53.676 54.000 0.036 0.000 0.748 225 D CB 2.342 43.214 40.800 0.119 0.000 1.326 225 D HN 0.329 nan 8.370 nan 0.000 0.426 226 S N 1.106 116.593 115.700 -0.356 0.000 2.564 226 S HA 0.134 4.575 4.470 -0.049 0.000 0.278 226 S C 1.688 176.245 174.600 -0.072 0.000 1.333 226 S CA -0.359 57.446 58.200 -0.659 0.000 1.048 226 S CB 0.411 63.413 63.200 -0.330 0.000 0.900 226 S HN 0.452 nan 8.310 nan 0.000 0.505 227 I N 4.981 125.501 120.570 -0.084 0.000 2.423 227 I HA -0.163 3.977 4.170 -0.049 0.000 0.254 227 I C 2.345 178.432 176.117 -0.051 0.000 1.151 227 I CA 1.698 62.972 61.300 -0.043 0.000 1.421 227 I CB -0.302 37.649 38.000 -0.082 0.000 1.079 227 I HN 0.924 nan 8.210 nan 0.000 0.431 228 K N 0.597 120.970 120.400 -0.044 0.000 2.248 228 K HA -0.277 4.014 4.320 -0.049 0.000 0.208 228 K C 0.725 177.366 176.600 0.068 0.000 1.044 228 K CA 2.204 58.466 56.287 -0.041 0.000 0.933 228 K CB -0.213 32.259 32.500 -0.046 0.000 0.723 228 K HN 0.473 nan 8.250 nan 0.000 0.475 229 N N -0.059 118.761 118.700 0.200 0.000 2.234 229 N HA 0.031 4.741 4.740 -0.049 0.000 0.227 229 N C 0.976 176.719 175.510 0.390 0.000 1.151 229 N CA 0.171 53.468 53.050 0.413 0.000 0.865 229 N CB 0.975 39.745 38.487 0.471 0.000 1.066 229 N HN -0.029 nan 8.380 nan 0.000 0.515 230 V N 1.065 121.068 119.914 0.149 0.000 2.380 230 V HA -0.273 3.817 4.120 -0.049 0.000 0.251 230 V C 2.366 178.516 176.094 0.092 0.000 1.063 230 V CA 1.698 63.975 62.300 -0.037 0.000 1.055 230 V CB -0.435 31.146 31.823 -0.402 0.000 0.657 230 V HN 0.347 nan 8.190 nan 0.000 0.455 231 Q N -1.102 118.757 119.800 0.098 0.000 2.084 231 Q HA -0.200 4.111 4.340 -0.049 0.000 0.202 231 Q C 2.218 178.161 176.000 -0.096 0.000 0.978 231 Q CA 1.844 57.677 55.803 0.050 0.000 0.844 231 Q CB -0.306 28.523 28.738 0.152 0.000 0.898 231 Q HN 0.648 nan 8.270 nan 0.000 0.426 232 F N 1.297 120.877 119.950 -0.617 0.000 2.126 232 F HA -0.254 4.243 4.527 -0.050 0.000 0.299 232 F C 2.118 177.703 175.800 -0.358 0.000 1.096 232 F CA 1.585 59.057 58.000 -0.879 0.000 1.255 232 F CB -0.304 37.870 39.000 -1.377 0.000 0.997 232 F HN 0.182 nan 8.300 nan 0.000 0.479 233 H N -0.925 118.042 119.070 -0.173 0.000 2.421 233 H HA -0.079 4.447 4.556 -0.050 0.000 0.298 233 H C 2.368 177.624 175.328 -0.120 0.000 1.087 233 H CA 1.512 57.476 56.048 -0.140 0.000 1.330 233 H CB -0.340 29.500 29.762 0.131 0.000 1.388 233 H HN 0.258 nan 8.280 nan 0.000 0.526 234 S N 0.466 116.184 115.700 0.029 0.000 2.423 234 S HA -0.051 4.390 4.470 -0.049 0.000 0.231 234 S C 2.325 176.898 174.600 -0.044 0.000 1.014 234 S CA 0.474 58.678 58.200 0.007 0.000 0.965 234 S CB -0.008 63.198 63.200 0.010 0.000 0.785 234 S HN 0.312 nan 8.310 nan 0.000 0.495 235 I N 1.377 121.874 120.570 -0.120 0.000 2.163 235 I HA -0.151 3.990 4.170 -0.049 0.000 0.240 235 I C 2.064 178.104 176.117 -0.129 0.000 1.081 235 I CA 1.259 62.487 61.300 -0.119 0.000 1.353 235 I CB -0.478 37.434 38.000 -0.147 0.000 1.054 235 I HN 0.244 nan 8.210 nan 0.000 0.407 236 I N 0.981 121.395 120.570 -0.260 0.000 2.248 236 I HA -0.329 3.812 4.170 -0.049 0.000 0.248 236 I C 2.020 178.161 176.117 0.040 0.000 1.107 236 I CA 1.403 62.613 61.300 -0.150 0.000 1.373 236 I CB -0.530 37.283 38.000 -0.312 0.000 1.055 236 I HN 0.237 nan 8.210 nan 0.000 0.418 237 D N 0.511 120.926 120.400 0.025 0.000 2.123 237 D HA -0.217 4.393 4.640 -0.049 0.000 0.196 237 D C 2.254 178.585 176.300 0.051 0.000 0.992 237 D CA 1.259 55.300 54.000 0.067 0.000 0.833 237 D CB -0.206 40.625 40.800 0.052 0.000 0.954 237 D HN 0.389 nan 8.370 nan 0.000 0.455 238 Q N -0.423 119.389 119.800 0.019 0.000 2.167 238 Q HA -0.005 4.305 4.340 -0.049 0.000 0.202 238 Q C 2.285 178.281 176.000 -0.007 0.000 0.970 238 Q CA 0.564 56.370 55.803 0.005 0.000 0.855 238 Q CB 0.100 28.837 28.738 -0.001 0.000 0.911 238 Q HN 0.349 nan 8.270 nan 0.000 0.438 239 I N 0.179 120.755 120.570 0.009 0.000 2.202 239 I HA -0.263 3.878 4.170 -0.049 0.000 0.242 239 I C 2.375 178.444 176.117 -0.080 0.000 1.091 239 I CA 0.853 62.143 61.300 -0.017 0.000 1.368 239 I CB -0.439 37.589 38.000 0.045 0.000 1.058 239 I HN 0.165 nan 8.210 nan 0.000 0.410 240 A N 1.156 123.999 122.820 0.040 0.000 1.903 240 A HA -0.297 3.993 4.320 -0.049 0.000 0.219 240 A C 2.457 179.993 177.584 -0.079 0.000 1.191 240 A CA 3.006 55.050 52.037 0.011 0.000 0.638 240 A CB -1.402 17.759 19.000 0.268 0.000 0.823 240 A HN 0.552 nan 8.150 nan 0.000 0.451 241 T N -1.948 112.582 114.554 -0.039 0.000 2.737 241 T HA -0.157 4.163 4.350 -0.049 0.000 0.265 241 T C 1.870 176.502 174.700 -0.113 0.000 1.038 241 T CA 2.099 64.165 62.100 -0.056 0.000 1.144 241 T CB -1.536 67.317 68.868 -0.024 0.000 0.866 241 T HN 0.708 nan 8.240 nan 0.000 0.434 242 T N -0.056 114.425 114.554 -0.121 0.000 3.098 242 T HA 0.190 4.510 4.350 -0.049 0.000 0.266 242 T C 1.550 176.108 174.700 -0.237 0.000 1.145 242 T CA 0.442 62.458 62.100 -0.141 0.000 1.092 242 T CB -0.560 68.246 68.868 -0.102 0.000 0.908 242 T HN 0.402 nan 8.240 nan 0.000 0.526 243 L N -0.104 120.891 121.223 -0.380 0.000 2.766 243 L HA 0.333 4.643 4.340 -0.049 0.000 0.242 243 L C 0.299 176.790 176.870 -0.632 0.000 1.136 243 L CA -0.269 54.175 54.840 -0.660 0.000 0.933 243 L CB -0.080 41.242 42.059 -1.228 0.000 1.241 243 L HN 0.156 nan 8.230 nan 0.000 0.522 244 N N -0.431 118.064 118.700 -0.342 0.000 2.741 244 N HA -0.196 4.515 4.740 -0.049 0.000 0.250 244 N C -0.296 175.204 175.510 -0.017 0.000 1.115 244 N CA 0.893 53.849 53.050 -0.156 0.000 0.724 244 N CB -1.316 37.109 38.487 -0.104 0.000 1.090 244 N HN 0.116 nan 8.380 nan 0.000 0.558 245 F N 0.814 120.651 119.950 -0.187 0.000 2.362 245 F HA 0.480 4.978 4.527 -0.048 0.000 0.311 245 F C 1.669 177.448 175.800 -0.035 0.000 1.161 245 F CA -1.255 56.622 58.000 -0.205 0.000 1.085 245 F CB 0.297 38.902 39.000 -0.659 0.000 1.311 245 F HN -0.174 nan 8.300 nan 0.000 0.524 246 I N 1.101 121.851 120.570 0.300 0.000 2.371 246 I HA 0.131 4.272 4.170 -0.049 0.000 0.290 246 I C 0.007 176.307 176.117 0.304 0.000 1.028 246 I CA -0.560 60.877 61.300 0.228 0.000 1.345 246 I CB 0.486 38.576 38.000 0.149 0.000 1.407 246 I HN 0.367 nan 8.210 nan 0.000 0.501 247 Q N 7.329 127.249 119.800 0.200 0.000 2.247 247 Q HA 0.105 4.415 4.340 -0.049 0.000 0.288 247 Q C -2.194 173.865 176.000 0.099 0.000 1.079 247 Q CA -1.477 54.428 55.803 0.171 0.000 0.932 247 Q CB 0.073 28.874 28.738 0.106 0.000 1.133 247 Q HN 0.321 nan 8.270 nan 0.000 0.377 248 P HA -0.040 nan 4.420 nan 0.000 0.271 248 P C -0.491 176.776 177.300 -0.055 0.000 1.220 248 P CA -0.129 62.935 63.100 -0.060 0.000 0.768 248 P CB 0.657 32.274 31.700 -0.138 0.000 0.848 249 T N 0.726 115.227 114.554 -0.089 0.000 2.907 249 T HA 0.417 4.738 4.350 -0.049 0.000 0.298 249 T C -0.242 174.314 174.700 -0.240 0.000 1.017 249 T CA -0.339 61.690 62.100 -0.118 0.000 1.118 249 T CB 0.050 68.863 68.868 -0.091 0.000 0.948 249 T HN 0.079 nan 8.240 nan 0.000 0.531 250 V N 4.639 124.386 119.914 -0.279 0.000 2.686 250 V HA 0.486 4.577 4.120 -0.049 0.000 0.306 250 V C -0.299 175.444 176.094 -0.585 0.000 1.065 250 V CA -0.982 60.995 62.300 -0.539 0.000 0.894 250 V CB 1.791 33.114 31.823 -0.834 0.000 1.004 250 V HN 0.901 nan 8.190 nan 0.000 0.424 251 L N 4.467 125.368 121.223 -0.537 0.000 2.313 251 L HA 0.644 4.954 4.340 -0.049 0.000 0.283 251 L C -1.182 175.570 176.870 -0.197 0.000 1.013 251 L CA -0.245 54.453 54.840 -0.237 0.000 0.816 251 L CB 1.650 43.681 42.059 -0.046 0.000 1.236 251 L HN 0.470 nan 8.230 nan 0.000 0.419 252 F N 0.815 120.856 119.950 0.151 0.000 2.443 252 F HA 0.405 4.904 4.527 -0.048 0.000 0.335 252 F C 0.420 176.132 175.800 -0.146 0.000 1.104 252 F CA -0.727 57.258 58.000 -0.025 0.000 1.013 252 F CB 1.193 40.129 39.000 -0.106 0.000 1.136 252 F HN 0.489 nan 8.300 nan 0.000 0.470 253 H N -0.246 118.672 119.070 -0.253 0.000 2.533 253 H HA 0.751 5.278 4.556 -0.049 0.000 0.343 253 H C -0.240 174.851 175.328 -0.394 0.000 1.160 253 H CA -1.210 54.424 56.048 -0.690 0.000 1.218 253 H CB 0.282 29.247 29.762 -1.327 0.000 1.566 253 H HN 0.679 nan 8.280 nan 0.000 0.522 254 K N 2.535 122.771 120.400 -0.273 0.000 2.380 254 K HA 0.182 4.472 4.320 -0.049 0.000 0.267 254 K C 0.401 177.023 176.600 0.036 0.000 0.990 254 K CA -0.342 55.793 56.287 -0.253 0.000 0.946 254 K CB -0.245 32.022 32.500 -0.388 0.000 0.937 254 K HN 0.672 nan 8.250 nan 0.000 0.491 255 M N 1.578 121.269 119.600 0.152 0.000 2.248 255 M HA 0.089 4.540 4.480 -0.049 0.000 0.345 255 M C -0.166 176.182 176.300 0.081 0.000 1.243 255 M CA -0.382 55.012 55.300 0.156 0.000 1.090 255 M CB 0.437 33.163 32.600 0.209 0.000 1.683 255 M HN 0.341 nan 8.290 nan 0.000 0.450 256 V N 7.131 127.083 119.914 0.062 0.000 2.385 256 V HA 0.255 4.346 4.120 -0.049 0.000 0.269 256 V C -1.645 174.492 176.094 0.071 0.000 1.043 256 V CA -1.290 61.024 62.300 0.023 0.000 0.906 256 V CB 0.844 32.694 31.823 0.046 0.000 0.995 256 V HN 0.708 nan 8.190 nan 0.000 0.467 257 P HA 0.289 nan 4.420 nan 0.000 0.275 257 P C -0.345 176.972 177.300 0.028 0.000 1.228 257 P CA -0.386 62.735 63.100 0.034 0.000 0.786 257 P CB 1.074 32.775 31.700 0.002 0.000 0.927 258 L N 1.957 123.185 121.223 0.008 0.000 2.472 258 L HA 0.126 4.436 4.340 -0.049 0.000 0.260 258 L C 2.107 178.982 176.870 0.008 0.000 1.209 258 L CA -0.551 54.296 54.840 0.011 0.000 0.817 258 L CB -0.074 41.986 42.059 0.001 0.000 1.106 258 L HN 0.327 nan 8.230 nan 0.000 0.479 259 L N 0.388 121.628 121.223 0.029 0.000 2.549 259 L HA -0.095 4.216 4.340 -0.049 0.000 0.229 259 L C 1.805 178.733 176.870 0.096 0.000 1.158 259 L CA 0.436 55.309 54.840 0.054 0.000 0.842 259 L CB -0.278 41.809 42.059 0.048 0.000 0.952 259 L HN 0.651 nan 8.230 nan 0.000 0.452 260 S N -0.391 115.341 115.700 0.053 0.000 2.593 260 S HA 0.325 4.766 4.470 -0.049 0.000 0.217 260 S C 0.891 175.442 174.600 -0.081 0.000 0.966 260 S CA 0.440 58.682 58.200 0.070 0.000 0.914 260 S CB 0.254 63.459 63.200 0.009 0.000 0.776 260 S HN 0.569 nan 8.310 nan 0.000 0.523 261 G N 0.110 108.806 108.800 -0.172 0.000 2.907 261 G HA2 0.081 4.011 3.960 -0.049 0.000 0.686 261 G HA3 0.081 4.011 3.960 -0.049 0.000 0.686 261 G C 0.030 174.753 174.900 -0.295 0.000 1.115 261 G CA -0.664 44.201 45.100 -0.392 0.000 0.760 261 G HN 0.719 nan 8.290 nan 0.000 0.620 262 V N -0.121 119.634 119.914 -0.265 0.000 0.476 262 V HA -0.348 3.742 4.120 -0.049 0.000 0.092 262 V C 2.536 178.415 176.094 -0.360 0.000 2.421 262 V CA 3.184 65.341 62.300 -0.238 0.000 3.656 262 V CB -1.803 29.874 31.823 -0.244 0.000 0.936 262 V HN 2.673 nan 8.190 nan 0.000 0.982 263 T N -2.256 111.994 114.554 -0.505 0.000 3.069 263 T HA 0.301 4.621 4.350 -0.049 0.000 0.252 263 T C 0.263 174.279 174.700 -1.139 0.000 1.053 263 T CA 0.484 62.147 62.100 -0.727 0.000 0.964 263 T CB 0.052 68.643 68.868 -0.461 0.000 1.005 263 T HN 0.568 nan 8.240 nan 0.000 0.532 264 K N 1.023 120.902 120.400 -0.869 0.000 2.240 264 K HA 0.474 4.764 4.320 -0.049 0.000 0.271 264 K C -1.091 175.173 176.600 -0.561 0.000 1.018 264 K CA -0.709 55.192 56.287 -0.645 0.000 0.874 264 K CB 1.004 33.326 32.500 -0.297 0.000 1.098 264 K HN 0.093 nan 8.250 nan 0.000 0.458 265 F N 0.902 120.826 119.950 -0.043 0.000 2.735 265 F HA 0.145 4.642 4.527 -0.050 0.000 0.304 265 F C 0.340 176.138 175.800 -0.004 0.000 1.119 265 F CA -0.864 57.118 58.000 -0.030 0.000 1.280 265 F CB 0.006 38.983 39.000 -0.038 0.000 0.994 265 F HN 0.429 nan 8.300 nan 0.000 0.520 266 D N 0.683 121.153 120.400 0.118 0.000 2.273 266 D HA -0.014 4.596 4.640 -0.049 0.000 0.247 266 D C 0.371 176.720 176.300 0.082 0.000 1.313 266 D CA 0.084 54.135 54.000 0.085 0.000 0.974 266 D CB 0.927 41.754 40.800 0.046 0.000 1.157 266 D HN 0.086 nan 8.370 nan 0.000 0.533 267 I N 0.962 121.568 120.570 0.061 0.000 2.315 267 I HA 0.183 4.323 4.170 -0.049 0.000 0.291 267 I C -2.302 173.854 176.117 0.066 0.000 1.006 267 I CA -2.143 59.193 61.300 0.059 0.000 1.265 267 I CB 1.245 39.273 38.000 0.046 0.000 1.387 267 I HN -0.018 nan 8.210 nan 0.000 0.475 268 P HA 0.058 nan 4.420 nan 0.000 0.264 268 P C -0.937 176.406 177.300 0.073 0.000 1.193 268 P CA 0.131 63.273 63.100 0.070 0.000 0.763 268 P CB 0.638 32.380 31.700 0.070 0.000 0.810 269 S N 1.128 116.876 115.700 0.080 0.000 2.794 269 S HA 0.336 4.777 4.470 -0.049 0.000 0.299 269 S C 0.840 175.494 174.600 0.089 0.000 1.179 269 S CA -0.441 57.816 58.200 0.095 0.000 0.838 269 S CB 1.103 64.377 63.200 0.123 0.000 1.206 269 S HN 0.250 nan 8.310 nan 0.000 0.523 270 D N 0.015 120.468 120.400 0.089 0.000 2.123 270 D HA -0.139 4.472 4.640 -0.049 0.000 0.196 270 D C 1.676 177.972 176.300 -0.007 0.000 0.992 270 D CA 1.826 55.838 54.000 0.021 0.000 0.833 270 D CB -0.410 40.381 40.800 -0.015 0.000 0.954 270 D HN 0.623 nan 8.370 nan 0.000 0.455 271 H N -0.460 118.622 119.070 0.020 0.000 2.387 271 H HA -0.070 4.456 4.556 -0.050 0.000 0.299 271 H C 1.585 176.924 175.328 0.018 0.000 1.099 271 H CA 1.438 57.497 56.048 0.019 0.000 1.315 271 H CB 0.161 29.936 29.762 0.020 0.000 1.380 271 H HN 0.259 nan 8.280 nan 0.000 0.513 272 N N 0.273 119.055 118.700 0.137 0.000 2.368 272 N HA -0.050 4.660 4.740 -0.049 0.000 0.178 272 N C 1.103 176.643 175.510 0.051 0.000 1.021 272 N CA 0.645 53.745 53.050 0.084 0.000 0.875 272 N CB 0.361 38.892 38.487 0.073 0.000 1.020 272 N HN 0.202 nan 8.380 nan 0.000 0.433 273 S N -0.307 115.416 115.700 0.039 0.000 2.697 273 S HA 0.575 5.016 4.470 -0.049 0.000 0.289 273 S C -0.534 174.064 174.600 -0.004 0.000 1.149 273 S CA -0.921 57.288 58.200 0.016 0.000 0.850 273 S CB 1.133 64.346 63.200 0.021 0.000 1.151 273 S HN 0.011 nan 8.310 nan 0.000 0.491 274 I N 1.811 122.362 120.570 -0.031 0.000 2.588 274 I HA 0.202 4.342 4.170 -0.049 0.000 0.283 274 I C -0.729 175.367 176.117 -0.035 0.000 1.119 274 I CA -0.655 60.618 61.300 -0.045 0.000 1.419 274 I CB 0.422 38.368 38.000 -0.090 0.000 1.394 274 I HN 0.412 nan 8.210 nan 0.000 0.562 275 L N 6.177 127.391 121.223 -0.015 0.000 2.322 275 L HA 0.287 4.598 4.340 -0.049 0.000 0.279 275 L C 0.844 177.723 176.870 0.015 0.000 1.036 275 L CA -0.137 54.702 54.840 -0.002 0.000 0.807 275 L CB 1.320 43.389 42.059 0.017 0.000 1.226 275 L HN 0.538 nan 8.230 nan 0.000 0.433 276 L N 1.002 122.234 121.223 0.015 0.000 2.549 276 L HA -0.108 4.202 4.340 -0.049 0.000 0.229 276 L C 1.585 178.607 176.870 0.254 0.000 1.158 276 L CA 0.865 55.754 54.840 0.082 0.000 0.842 276 L CB -0.370 41.717 42.059 0.046 0.000 0.952 276 L HN 0.865 nan 8.230 nan 0.000 0.452 277 S N -3.171 112.655 115.700 0.210 0.000 2.597 277 S HA 0.106 4.547 4.470 -0.049 0.000 0.224 277 S C 0.328 174.995 174.600 0.111 0.000 0.955 277 S CA -0.660 57.669 58.200 0.215 0.000 0.933 277 S CB -0.194 63.137 63.200 0.219 0.000 0.788 277 S HN 0.138 nan 8.310 nan 0.000 0.488 278 D N 2.861 123.307 120.400 0.078 0.000 2.304 278 D HA 0.353 4.964 4.640 -0.049 0.000 0.247 278 D C 0.095 176.415 176.300 0.032 0.000 1.089 278 D CA -0.252 53.773 54.000 0.041 0.000 0.910 278 D CB 0.554 41.365 40.800 0.019 0.000 1.199 278 D HN 0.141 nan 8.370 nan 0.000 0.426 279 N N 0.053 118.764 118.700 0.018 0.000 2.307 279 N HA 0.037 4.748 4.740 -0.049 0.000 0.230 279 N C 0.939 176.452 175.510 0.006 0.000 1.297 279 N CA -0.042 53.014 53.050 0.009 0.000 0.884 279 N CB 0.405 38.893 38.487 0.002 0.000 1.115 279 N HN 0.435 nan 8.380 nan 0.000 0.436 280 A N 1.877 124.698 122.820 0.002 0.000 1.865 280 A HA -0.247 4.044 4.320 -0.049 0.000 0.217 280 A C 1.794 179.376 177.584 -0.004 0.000 1.191 280 A CA 2.148 54.185 52.037 -0.000 0.000 0.623 280 A CB -0.562 18.436 19.000 -0.003 0.000 0.826 280 A HN 0.823 nan 8.150 nan 0.000 0.444 281 K N -0.458 119.939 120.400 -0.005 0.000 2.097 281 K HA -0.168 4.122 4.320 -0.049 0.000 0.206 281 K C 2.028 178.622 176.600 -0.011 0.000 1.049 281 K CA 1.536 57.818 56.287 -0.008 0.000 0.933 281 K CB -0.351 32.144 32.500 -0.008 0.000 0.717 281 K HN 0.591 nan 8.250 nan 0.000 0.442 282 Q N 1.060 120.854 119.800 -0.009 0.000 2.079 282 Q HA -0.090 4.221 4.340 -0.049 0.000 0.200 282 Q C 2.315 178.305 176.000 -0.017 0.000 0.974 282 Q CA 1.480 57.274 55.803 -0.014 0.000 0.840 282 Q CB -0.139 28.593 28.738 -0.010 0.000 0.898 282 Q HN 0.155 nan 8.270 nan 0.000 0.430 283 V N 1.216 121.122 119.914 -0.014 0.000 2.261 283 V HA -0.290 3.800 4.120 -0.049 0.000 0.246 283 V C 2.215 178.295 176.094 -0.023 0.000 1.047 283 V CA 2.117 64.404 62.300 -0.021 0.000 1.015 283 V CB -0.622 31.192 31.823 -0.016 0.000 0.642 283 V HN 0.431 nan 8.190 nan 0.000 0.446 284 E N 0.242 120.432 120.200 -0.018 0.000 2.070 284 E HA -0.310 4.010 4.350 -0.049 0.000 0.197 284 E C 2.525 179.113 176.600 -0.019 0.000 1.004 284 E CA 1.600 57.989 56.400 -0.018 0.000 0.805 284 E CB -0.193 29.499 29.700 -0.014 0.000 0.744 284 E HN 0.341 nan 8.360 nan 0.000 0.451 285 R N 1.107 121.596 120.500 -0.018 0.000 2.083 285 R HA -0.174 4.137 4.340 -0.049 0.000 0.237 285 R C 2.088 178.376 176.300 -0.020 0.000 1.137 285 R CA 1.920 58.008 56.100 -0.019 0.000 0.951 285 R CB -0.242 30.046 30.300 -0.021 0.000 0.851 285 R HN 0.139 nan 8.270 nan 0.000 0.434 286 K N 0.096 120.483 120.400 -0.022 0.000 2.026 286 K HA -0.093 4.197 4.320 -0.049 0.000 0.208 286 K C 2.195 178.786 176.600 -0.015 0.000 1.048 286 K CA 1.405 57.680 56.287 -0.020 0.000 0.929 286 K CB -0.176 32.310 32.500 -0.024 0.000 0.713 286 K HN 0.159 nan 8.250 nan 0.000 0.439 287 I N 2.051 122.608 120.570 -0.021 0.000 2.226 287 I HA -0.263 3.878 4.170 -0.049 0.000 0.245 287 I C 1.793 177.901 176.117 -0.015 0.000 1.100 287 I CA 1.476 62.764 61.300 -0.019 0.000 1.374 287 I CB -1.072 36.911 38.000 -0.029 0.000 1.057 287 I HN 0.229 nan 8.210 nan 0.000 0.413 288 N N 0.869 119.558 118.700 -0.018 0.000 2.207 288 N HA -0.109 4.602 4.740 -0.049 0.000 0.182 288 N C 1.857 177.355 175.510 -0.020 0.000 1.020 288 N CA 1.206 54.245 53.050 -0.019 0.000 0.858 288 N CB 0.008 38.484 38.487 -0.019 0.000 0.991 288 N HN 0.402 nan 8.380 nan 0.000 0.427 289 K N -0.369 120.020 120.400 -0.018 0.000 2.214 289 K HA 0.229 4.519 4.320 -0.049 0.000 0.201 289 K C 1.466 178.057 176.600 -0.015 0.000 1.049 289 K CA 0.115 56.390 56.287 -0.019 0.000 0.978 289 K CB 0.420 32.909 32.500 -0.018 0.000 0.842 289 K HN -0.040 nan 8.250 nan 0.000 0.474 290 L N 0.738 121.959 121.223 -0.005 0.000 2.354 290 L HA 0.221 4.532 4.340 -0.049 0.000 0.212 290 L C 0.703 177.594 176.870 0.034 0.000 1.091 290 L CA 0.417 55.265 54.840 0.013 0.000 0.828 290 L CB -0.555 41.513 42.059 0.015 0.000 0.973 290 L HN -0.016 nan 8.230 nan 0.000 0.461 291 A N 0.415 123.252 122.820 0.029 0.000 2.438 291 A HA 0.048 4.339 4.320 -0.049 0.000 0.280 291 A C -0.175 177.465 177.584 0.094 0.000 1.160 291 A CA -0.315 51.760 52.037 0.063 0.000 0.821 291 A CB -0.785 18.237 19.000 0.036 0.000 1.101 291 A HN 0.149 nan 8.150 nan 0.000 0.515 292 F N 3.346 123.297 119.950 0.002 0.000 2.635 292 F HA 0.177 4.674 4.527 -0.050 0.000 0.379 292 F C 1.016 176.832 175.800 0.027 0.000 1.094 292 F CA 1.531 59.537 58.000 0.010 0.000 1.300 292 F CB 0.604 39.604 39.000 -0.000 0.000 1.035 292 F HN 0.494 nan 8.300 nan 0.000 0.581 293 S N 3.199 118.840 115.700 -0.099 0.000 2.549 293 S HA 0.607 5.047 4.470 -0.049 0.000 0.297 293 S C 0.630 175.357 174.600 0.211 0.000 1.115 293 S CA -0.151 58.095 58.200 0.077 0.000 1.059 293 S CB 1.364 64.557 63.200 -0.011 0.000 1.046 293 S HN 0.914 nan 8.310 nan 0.000 0.506 294 G N 2.384 111.378 108.800 0.323 0.000 3.277 294 G HA2 0.420 4.351 3.960 -0.049 0.000 0.243 294 G HA3 0.420 4.351 3.960 -0.049 0.000 0.243 294 G C 0.582 175.619 174.900 0.229 0.000 1.107 294 G CA 0.025 45.314 45.100 0.315 0.000 0.771 294 G HN 0.888 nan 8.290 nan 0.000 0.544 295 G N 0.112 109.072 108.800 0.267 0.000 2.588 295 G HA2 0.476 4.406 3.960 -0.049 0.000 0.278 295 G HA3 0.476 4.406 3.960 -0.049 0.000 0.278 295 G C 0.187 175.178 174.900 0.152 0.000 1.307 295 G CA -0.632 44.618 45.100 0.251 0.000 1.016 295 G HN 0.142 nan 8.290 nan 0.000 0.503 296 R N -0.978 119.652 120.500 0.217 0.000 2.603 296 R HA 0.326 4.637 4.340 -0.049 0.000 0.231 296 R C 0.718 177.056 176.300 0.063 0.000 1.263 296 R CA -0.831 55.324 56.100 0.091 0.000 1.102 296 R CB -0.095 30.240 30.300 0.058 0.000 1.527 296 R HN 0.511 nan 8.270 nan 0.000 0.554 297 N N 0.506 119.222 118.700 0.028 0.000 2.288 297 N HA -0.048 4.663 4.740 -0.049 0.000 0.199 297 N C -0.249 175.264 175.510 0.004 0.000 1.043 297 N CA 1.230 54.283 53.050 0.006 0.000 0.947 297 N CB -0.813 37.672 38.487 -0.003 0.000 1.140 297 N HN 0.628 nan 8.380 nan 0.000 0.490 298 T N -0.010 114.547 114.554 0.005 0.000 2.866 298 T HA -0.016 4.305 4.350 -0.049 0.000 0.293 298 T C 1.182 175.893 174.700 0.019 0.000 1.005 298 T CA 0.248 62.350 62.100 0.004 0.000 1.162 298 T CB 0.330 69.200 68.868 0.003 0.000 0.968 298 T HN 0.435 nan 8.240 nan 0.000 0.530 299 T N -0.073 114.483 114.554 0.002 0.000 3.051 299 T HA -0.081 4.240 4.350 -0.049 0.000 0.269 299 T C 1.455 176.178 174.700 0.038 0.000 1.127 299 T CA 0.419 62.521 62.100 0.003 0.000 1.107 299 T CB -0.137 68.704 68.868 -0.046 0.000 0.898 299 T HN 0.644 nan 8.240 nan 0.000 0.517 300 E N 1.774 121.987 120.200 0.022 0.000 2.028 300 E HA -0.045 4.276 4.350 -0.049 0.000 0.190 300 E C 2.684 179.296 176.600 0.021 0.000 0.984 300 E CA 1.622 58.032 56.400 0.018 0.000 0.800 300 E CB -1.036 28.666 29.700 0.004 0.000 0.758 300 E HN 0.847 nan 8.360 nan 0.000 0.448 301 E N 1.436 121.646 120.200 0.018 0.000 2.118 301 E HA -0.268 4.053 4.350 -0.049 0.000 0.195 301 E C 1.871 178.466 176.600 -0.009 0.000 0.992 301 E CA 1.891 58.291 56.400 -0.001 0.000 0.804 301 E CB -1.227 28.471 29.700 -0.003 0.000 0.741 301 E HN 0.546 nan 8.360 nan 0.000 0.458 302 H N 0.097 119.126 119.070 -0.068 0.000 2.319 302 H HA -0.054 4.472 4.556 -0.049 0.000 0.299 302 H C 2.585 177.852 175.328 -0.102 0.000 1.092 302 H CA 3.607 59.595 56.048 -0.099 0.000 1.302 302 H CB -0.070 29.639 29.762 -0.088 0.000 1.373 302 H HN 0.495 nan 8.280 nan 0.000 0.497 303 K N 0.442 120.882 120.400 0.068 0.000 2.001 303 K HA 0.059 4.349 4.320 -0.049 0.000 0.208 303 K C 1.969 178.541 176.600 -0.046 0.000 1.048 303 K CA 1.792 58.087 56.287 0.013 0.000 0.932 303 K CB -1.205 31.311 32.500 0.027 0.000 0.715 303 K HN 0.532 nan 8.250 nan 0.000 0.437 304 K N 0.836 121.212 120.400 -0.040 0.000 3.129 304 K HA 0.665 4.956 4.320 -0.049 0.000 0.241 304 K C 0.687 177.247 176.600 -0.067 0.000 1.239 304 K CA 0.350 56.609 56.287 -0.047 0.000 1.239 304 K CB -0.463 32.019 32.500 -0.029 0.000 1.347 304 K HN 0.393 nan 8.250 nan 0.000 0.435 305 L N -2.896 118.264 121.223 -0.106 0.000 2.899 305 L HA 0.216 4.526 4.340 -0.049 0.000 0.329 305 L C 0.846 177.601 176.870 -0.192 0.000 1.061 305 L CA 1.127 55.894 54.840 -0.122 0.000 1.569 305 L CB -0.154 41.844 42.059 -0.101 0.000 2.617 305 L HN 0.782 nan 8.230 nan 0.000 0.549 306 G N 0.177 108.800 108.800 -0.296 0.000 2.408 306 G HA2 0.213 4.143 3.960 -0.049 0.000 0.204 306 G HA3 0.213 4.143 3.960 -0.049 0.000 0.204 306 G C -0.152 174.298 174.900 -0.750 0.000 1.186 306 G CA 0.028 44.870 45.100 -0.430 0.000 1.139 306 G HN 0.931 nan 8.290 nan 0.000 0.563 307 G N -0.962 107.413 108.800 -0.709 0.000 2.759 307 G HA2 0.642 4.573 3.960 -0.049 0.000 0.297 307 G HA3 0.642 4.573 3.960 -0.049 0.000 0.297 307 G C -1.038 173.594 174.900 -0.447 0.000 1.434 307 G CA -0.233 44.328 45.100 -0.898 0.000 0.980 307 G HN 0.620 nan 8.290 nan 0.000 0.531 308 Q N 1.372 121.078 119.800 -0.158 0.000 2.430 308 Q HA 0.268 4.579 4.340 -0.049 0.000 0.245 308 Q C 0.554 176.615 176.000 0.102 0.000 1.021 308 Q CA -0.791 54.998 55.803 -0.022 0.000 0.867 308 Q CB 1.340 30.076 28.738 -0.003 0.000 1.210 308 Q HN 0.618 nan 8.270 nan 0.000 0.487 309 C N 1.470 120.778 119.300 0.013 0.000 2.496 309 C HA -0.164 4.267 4.460 -0.049 0.000 0.281 309 C C 1.885 176.926 174.990 0.084 0.000 1.250 309 C CA 0.796 59.768 59.018 -0.076 0.000 1.717 309 C CB -0.447 26.976 27.740 -0.529 0.000 2.082 309 C HN 1.034 nan 8.230 nan 0.000 0.472 310 D N 0.583 121.015 120.400 0.054 0.000 2.947 310 D HA -0.272 4.339 4.640 -0.049 0.000 0.540 310 D C 0.860 177.186 176.300 0.043 0.000 0.783 310 D CA 2.953 56.979 54.000 0.043 0.000 1.558 310 D CB -0.839 39.969 40.800 0.013 0.000 0.353 310 D HN 0.586 nan 8.370 nan 0.000 0.433 311 I N -0.879 119.722 120.570 0.052 0.000 4.227 311 I HA 0.158 4.298 4.170 -0.049 0.000 0.334 311 I C 0.380 176.557 176.117 0.100 0.000 1.341 311 I CA -0.298 61.004 61.300 0.003 0.000 1.123 311 I CB 0.214 38.179 38.000 -0.059 0.000 1.097 311 I HN 0.024 nan 8.210 nan 0.000 0.399 312 D N 2.513 123.031 120.400 0.197 0.000 2.348 312 D HA 0.046 4.657 4.640 -0.049 0.000 0.259 312 D C 1.293 177.708 176.300 0.193 0.000 1.296 312 D CA 0.258 54.407 54.000 0.247 0.000 0.931 312 D CB 1.478 42.417 40.800 0.232 0.000 1.067 312 D HN -0.076 nan 8.370 nan 0.000 0.503 313 V N 3.708 123.725 119.914 0.171 0.000 2.332 313 V HA -0.273 3.817 4.120 -0.049 0.000 0.248 313 V C 2.447 178.585 176.094 0.074 0.000 1.055 313 V CA 1.804 64.165 62.300 0.101 0.000 1.038 313 V CB -0.413 31.471 31.823 0.102 0.000 0.651 313 V HN 0.526 nan 8.190 nan 0.000 0.450 314 S N -0.219 115.526 115.700 0.076 0.000 2.370 314 S HA -0.222 4.219 4.470 -0.049 0.000 0.226 314 S C 1.757 176.363 174.600 0.009 0.000 1.033 314 S CA 2.006 60.219 58.200 0.022 0.000 1.011 314 S CB -0.492 62.710 63.200 0.003 0.000 0.852 314 S HN 0.634 nan 8.310 nan 0.000 0.457 315 F N 2.684 122.571 119.950 -0.105 0.000 2.084 315 F HA -0.105 4.394 4.527 -0.047 0.000 0.296 315 F C 2.494 178.254 175.800 -0.067 0.000 1.111 315 F CA 1.313 59.242 58.000 -0.119 0.000 1.224 315 F CB -0.517 38.392 39.000 -0.150 0.000 0.991 315 F HN 0.014 nan 8.300 nan 0.000 0.471 316 Q N 0.945 120.724 119.800 -0.034 0.000 2.062 316 Q HA -0.244 4.066 4.340 -0.049 0.000 0.209 316 Q C 2.488 178.345 176.000 -0.239 0.000 0.996 316 Q CA 2.324 58.042 55.803 -0.141 0.000 0.859 316 Q CB -1.141 27.602 28.738 0.008 0.000 0.920 316 Q HN 0.515 nan 8.270 nan 0.000 0.415 317 L N 0.221 121.373 121.223 -0.118 0.000 2.012 317 L HA -0.195 4.116 4.340 -0.049 0.000 0.210 317 L C 2.441 179.258 176.870 -0.089 0.000 1.073 317 L CA 0.763 55.591 54.840 -0.020 0.000 0.748 317 L CB -0.608 41.454 42.059 0.004 0.000 0.891 317 L HN 0.261 nan 8.230 nan 0.000 0.431 318 L N 0.543 121.631 121.223 -0.224 0.000 2.042 318 L HA -0.251 4.060 4.340 -0.049 0.000 0.210 318 L C 2.130 178.782 176.870 -0.364 0.000 1.076 318 L CA 2.121 56.800 54.840 -0.269 0.000 0.749 318 L CB -0.991 40.903 42.059 -0.276 0.000 0.893 318 L HN 0.398 nan 8.230 nan 0.000 0.432 319 N N -0.093 118.253 118.700 -0.590 0.000 2.453 319 N HA -0.116 4.594 4.740 -0.049 0.000 0.183 319 N C 1.720 177.019 175.510 -0.353 0.000 1.041 319 N CA 0.935 53.669 53.050 -0.528 0.000 0.900 319 N CB -0.029 38.031 38.487 -0.712 0.000 0.961 319 N HN 0.462 nan 8.380 nan 0.000 0.443 320 I N -1.462 118.856 120.570 -0.420 0.000 2.385 320 I HA -0.065 4.076 4.170 -0.049 0.000 0.244 320 I C 0.653 176.431 176.117 -0.565 0.000 1.089 320 I CA 0.709 61.616 61.300 -0.654 0.000 1.410 320 I CB -0.064 37.303 38.000 -1.056 0.000 1.117 320 I HN 0.004 nan 8.210 nan 0.000 0.429 321 F N 0.159 119.972 119.950 -0.229 0.000 2.749 321 F HA 0.185 4.682 4.527 -0.049 0.000 0.300 321 F C 1.531 177.245 175.800 -0.143 0.000 1.103 321 F CA -0.119 57.743 58.000 -0.229 0.000 1.342 321 F CB -0.085 38.450 39.000 -0.774 0.000 1.098 321 F HN -0.150 nan 8.300 nan 0.000 0.586 322 S N -0.725 114.935 115.700 -0.067 0.000 2.603 322 S HA 0.167 4.608 4.470 -0.049 0.000 0.268 322 S C 1.422 175.773 174.600 -0.415 0.000 1.317 322 S CA -0.221 57.882 58.200 -0.161 0.000 1.012 322 S CB 1.180 64.279 63.200 -0.169 0.000 0.926 322 S HN 0.142 nan 8.310 nan 0.000 0.539 323 S N 1.217 116.736 115.700 -0.302 0.000 2.371 323 S HA 0.024 4.464 4.470 -0.049 0.000 0.219 323 S C 0.380 174.781 174.600 -0.332 0.000 1.040 323 S CA 0.515 58.480 58.200 -0.392 0.000 0.958 323 S CB -0.246 62.868 63.200 -0.144 0.000 0.860 323 S HN 0.940 nan 8.310 nan 0.000 0.487 324 D N 1.320 121.610 120.400 -0.184 0.000 2.316 324 D HA 0.132 4.742 4.640 -0.049 0.000 0.245 324 D C -0.311 175.927 176.300 -0.105 0.000 1.171 324 D CA -0.246 53.683 54.000 -0.119 0.000 0.856 324 D CB 0.763 41.523 40.800 -0.066 0.000 1.090 324 D HN -0.032 nan 8.370 nan 0.000 0.476 325 N N 2.524 121.175 118.700 -0.082 0.000 2.381 325 N HA -0.104 4.606 4.740 -0.049 0.000 0.182 325 N C 1.842 177.342 175.510 -0.017 0.000 1.025 325 N CA 1.210 54.233 53.050 -0.043 0.000 0.888 325 N CB -0.170 38.308 38.487 -0.015 0.000 0.965 325 N HN 0.641 nan 8.380 nan 0.000 0.438 326 A N 1.435 124.245 122.820 -0.017 0.000 1.859 326 A HA -0.296 3.995 4.320 -0.049 0.000 0.217 326 A C 2.171 179.758 177.584 0.006 0.000 1.198 326 A CA 2.204 54.240 52.037 -0.002 0.000 0.629 326 A CB -0.834 18.163 19.000 -0.006 0.000 0.830 326 A HN 0.532 nan 8.150 nan 0.000 0.446 327 Q N -0.838 118.960 119.800 -0.004 0.000 2.389 327 Q HA 0.115 4.425 4.340 -0.049 0.000 0.204 327 Q C 1.423 177.436 176.000 0.021 0.000 0.944 327 Q CA 1.318 57.126 55.803 0.008 0.000 0.908 327 Q CB -0.491 28.246 28.738 -0.003 0.000 1.002 327 Q HN 0.263 nan 8.270 nan 0.000 0.493 328 V N 1.122 121.038 119.914 0.003 0.000 2.295 328 V HA -0.223 3.867 4.120 -0.049 0.000 0.246 328 V C 2.314 178.476 176.094 0.113 0.000 1.049 328 V CA 1.960 64.272 62.300 0.021 0.000 1.024 328 V CB -0.498 31.299 31.823 -0.045 0.000 0.648 328 V HN 0.344 nan 8.190 nan 0.000 0.447 329 K N -0.167 120.281 120.400 0.080 0.000 2.097 329 K HA -0.200 4.090 4.320 -0.049 0.000 0.205 329 K C 1.947 178.599 176.600 0.087 0.000 1.050 329 K CA 1.697 58.039 56.287 0.092 0.000 0.938 329 K CB -0.531 32.004 32.500 0.057 0.000 0.718 329 K HN 0.533 nan 8.250 nan 0.000 0.442 330 D N 0.536 120.977 120.400 0.068 0.000 2.104 330 D HA -0.138 4.472 4.640 -0.049 0.000 0.194 330 D C 1.834 178.183 176.300 0.081 0.000 0.994 330 D CA 1.054 55.090 54.000 0.060 0.000 0.830 330 D CB 0.133 40.960 40.800 0.044 0.000 0.959 330 D HN -0.129 nan 8.370 nan 0.000 0.452 331 V N 0.493 120.474 119.914 0.111 0.000 2.261 331 V HA -0.189 3.901 4.120 -0.049 0.000 0.246 331 V C 2.760 178.941 176.094 0.144 0.000 1.047 331 V CA 2.622 65.009 62.300 0.145 0.000 1.015 331 V CB -1.348 30.585 31.823 0.184 0.000 0.642 331 V HN 0.485 nan 8.190 nan 0.000 0.446 332 E N 0.034 120.350 120.200 0.193 0.000 2.086 332 E HA -0.387 3.934 4.350 -0.049 0.000 0.200 332 E C 2.088 178.684 176.600 -0.007 0.000 1.012 332 E CA 2.150 58.559 56.400 0.014 0.000 0.812 332 E CB -0.745 29.043 29.700 0.147 0.000 0.743 332 E HN 0.816 nan 8.360 nan 0.000 0.453 333 E N -0.090 120.133 120.200 0.039 0.000 2.028 333 E HA -0.190 4.130 4.350 -0.049 0.000 0.191 333 E C 2.371 178.983 176.600 0.021 0.000 0.988 333 E CA 1.390 57.802 56.400 0.021 0.000 0.799 333 E CB -0.072 29.645 29.700 0.028 0.000 0.755 333 E HN 0.497 nan 8.360 nan 0.000 0.447 334 K N -0.642 119.791 120.400 0.054 0.000 2.097 334 K HA -0.162 4.128 4.320 -0.049 0.000 0.205 334 K C 2.148 178.802 176.600 0.090 0.000 1.050 334 K CA 1.169 57.494 56.287 0.064 0.000 0.938 334 K CB -0.256 32.292 32.500 0.081 0.000 0.718 334 K HN 0.212 nan 8.250 nan 0.000 0.442 335 Y N 1.775 122.050 120.300 -0.041 0.000 2.242 335 Y HA -0.177 4.344 4.550 -0.048 0.000 0.291 335 Y C 2.273 178.096 175.900 -0.129 0.000 1.137 335 Y CA 1.141 59.207 58.100 -0.057 0.000 1.181 335 Y CB -0.109 38.289 38.460 -0.103 0.000 0.989 335 Y HN -0.055 nan 8.280 nan 0.000 0.527 336 S N -0.423 115.217 115.700 -0.101 0.000 2.356 336 S HA -0.165 4.275 4.470 -0.049 0.000 0.223 336 S C 1.555 176.043 174.600 -0.188 0.000 1.032 336 S CA 1.658 59.751 58.200 -0.178 0.000 1.005 336 S CB -0.422 62.713 63.200 -0.108 0.000 0.867 336 S HN 0.440 nan 8.310 nan 0.000 0.449 337 K N 0.633 120.962 120.400 -0.119 0.000 2.708 337 K HA 0.514 4.805 4.320 -0.049 0.000 0.219 337 K C 0.988 177.528 176.600 -0.100 0.000 1.068 337 K CA 0.426 56.654 56.287 -0.099 0.000 1.212 337 K CB -0.770 31.700 32.500 -0.051 0.000 0.978 337 K HN 0.586 nan 8.250 nan 0.000 0.475 338 G N 0.405 109.097 108.800 -0.179 0.000 2.186 338 G HA2 -0.393 3.537 3.960 -0.049 0.000 0.266 338 G HA3 -0.393 3.537 3.960 -0.049 0.000 0.266 338 G C 0.775 175.698 174.900 0.039 0.000 0.982 338 G CA 0.736 45.755 45.100 -0.135 0.000 0.670 338 G HN 0.613 nan 8.290 nan 0.000 0.533 339 E N -0.991 119.231 120.200 0.036 0.000 2.435 339 E HA 0.348 4.668 4.350 -0.049 0.000 0.195 339 E C 0.792 177.454 176.600 0.103 0.000 1.029 339 E CA 0.065 56.502 56.400 0.061 0.000 0.865 339 E CB 0.078 29.802 29.700 0.041 0.000 0.833 339 E HN 0.502 nan 8.360 nan 0.000 0.510 340 L N 1.970 123.300 121.223 0.178 0.000 2.372 340 L HA 0.345 4.656 4.340 -0.049 0.000 0.273 340 L C -0.623 176.428 176.870 0.302 0.000 0.989 340 L CA -0.915 54.061 54.840 0.227 0.000 0.841 340 L CB 1.361 43.594 42.059 0.291 0.000 1.225 340 L HN 0.042 nan 8.230 nan 0.000 0.414 341 L N 0.756 122.006 121.223 0.044 0.000 2.464 341 L HA 0.351 4.662 4.340 -0.049 0.000 0.264 341 L C 1.514 178.382 176.870 -0.002 0.000 1.199 341 L CA -0.112 54.565 54.840 -0.273 0.000 0.818 341 L CB 0.604 42.484 42.059 -0.298 0.000 1.102 341 L HN 0.677 nan 8.230 nan 0.000 0.473 342 S N 1.680 117.373 115.700 -0.012 0.000 2.370 342 S HA -0.134 4.307 4.470 -0.049 0.000 0.226 342 S C 1.858 176.483 174.600 0.041 0.000 1.033 342 S CA 1.077 59.377 58.200 0.167 0.000 1.011 342 S CB -1.184 62.111 63.200 0.158 0.000 0.852 342 S HN 0.982 nan 8.310 nan 0.000 0.457 343 G N 1.191 109.986 108.800 -0.008 0.000 2.476 343 G HA2 -0.227 3.703 3.960 -0.049 0.000 0.218 343 G HA3 -0.227 3.703 3.960 -0.049 0.000 0.218 343 G C 1.409 176.305 174.900 -0.007 0.000 1.164 343 G CA 1.034 46.124 45.100 -0.016 0.000 0.768 343 G HN 0.706 nan 8.290 nan 0.000 0.560 344 E N -0.403 119.798 120.200 0.003 0.000 2.150 344 E HA -0.048 4.273 4.350 -0.049 0.000 0.193 344 E C 2.372 178.981 176.600 0.014 0.000 0.985 344 E CA 0.521 56.928 56.400 0.012 0.000 0.814 344 E CB -0.118 29.598 29.700 0.026 0.000 0.752 344 E HN 0.372 nan 8.360 nan 0.000 0.466 345 L N 1.677 122.908 121.223 0.014 0.000 2.027 345 L HA -0.165 4.146 4.340 -0.049 0.000 0.206 345 L C 1.834 178.676 176.870 -0.047 0.000 1.074 345 L CA 1.816 56.629 54.840 -0.046 0.000 0.745 345 L CB -0.093 41.845 42.059 -0.202 0.000 0.898 345 L HN -0.124 nan 8.230 nan 0.000 0.433 346 K N -0.071 120.308 120.400 -0.035 0.000 2.211 346 K HA -0.137 4.154 4.320 -0.049 0.000 0.203 346 K C 2.230 178.816 176.600 -0.023 0.000 1.050 346 K CA 1.368 57.638 56.287 -0.029 0.000 0.945 346 K CB -0.360 32.127 32.500 -0.021 0.000 0.732 346 K HN 0.473 nan 8.250 nan 0.000 0.451 347 K N 1.879 122.269 120.400 -0.017 0.000 2.002 347 K HA -0.094 4.196 4.320 -0.049 0.000 0.209 347 K C 1.979 178.571 176.600 -0.014 0.000 1.048 347 K CA 1.474 57.754 56.287 -0.013 0.000 0.930 347 K CB -0.985 31.511 32.500 -0.008 0.000 0.714 347 K HN 0.099 nan 8.250 nan 0.000 0.438 348 I N 0.799 121.362 120.570 -0.012 0.000 2.286 348 I HA -0.234 3.906 4.170 -0.049 0.000 0.248 348 I C 2.387 178.490 176.117 -0.022 0.000 1.115 348 I CA 1.136 62.429 61.300 -0.012 0.000 1.392 348 I CB -0.077 37.920 38.000 -0.004 0.000 1.065 348 I HN 0.152 nan 8.210 nan 0.000 0.418 349 V N -0.245 119.650 119.914 -0.032 0.000 2.379 349 V HA -0.209 3.882 4.120 -0.049 0.000 0.245 349 V C 2.483 178.550 176.094 -0.044 0.000 1.044 349 V CA 1.757 64.029 62.300 -0.047 0.000 1.036 349 V CB -0.394 31.397 31.823 -0.053 0.000 0.664 349 V HN 0.343 nan 8.190 nan 0.000 0.453 350 S N 0.538 116.218 115.700 -0.033 0.000 2.365 350 S HA -0.262 4.179 4.470 -0.049 0.000 0.225 350 S C 2.252 176.840 174.600 -0.019 0.000 1.039 350 S CA 1.694 59.877 58.200 -0.027 0.000 1.033 350 S CB -0.572 62.616 63.200 -0.021 0.000 0.887 350 S HN 0.662 nan 8.310 nan 0.000 0.447 351 A N 0.749 123.559 122.820 -0.016 0.000 1.883 351 A HA -0.124 4.166 4.320 -0.049 0.000 0.217 351 A C 2.327 179.910 177.584 -0.003 0.000 1.186 351 A CA 2.092 54.124 52.037 -0.008 0.000 0.624 351 A CB -1.161 17.835 19.000 -0.007 0.000 0.822 351 A HN 0.462 nan 8.150 nan 0.000 0.444 352 S N -1.297 114.395 115.700 -0.013 0.000 2.368 352 S HA -0.139 4.301 4.470 -0.049 0.000 0.225 352 S C 2.048 176.656 174.600 0.013 0.000 1.030 352 S CA 1.796 59.991 58.200 -0.008 0.000 0.999 352 S CB -0.340 62.835 63.200 -0.041 0.000 0.844 352 S HN 0.411 nan 8.310 nan 0.000 0.459 353 M N 1.138 120.726 119.600 -0.020 0.000 2.254 353 M HA 0.092 4.542 4.480 -0.049 0.000 0.265 353 M C 1.885 178.220 176.300 0.058 0.000 1.066 353 M CA 1.153 56.447 55.300 -0.010 0.000 1.123 353 M CB -1.230 31.319 32.600 -0.085 0.000 1.388 353 M HN 0.236 nan 8.290 nan 0.000 0.425 354 K N 0.535 120.951 120.400 0.026 0.000 2.020 354 K HA -0.192 4.098 4.320 -0.049 0.000 0.212 354 K C 1.589 178.214 176.600 0.041 0.000 1.050 354 K CA 1.643 57.946 56.287 0.026 0.000 0.929 354 K CB -0.207 32.298 32.500 0.009 0.000 0.714 354 K HN 0.296 nan 8.250 nan 0.000 0.443 355 D N 0.181 120.611 120.400 0.049 0.000 2.144 355 D HA -0.177 4.434 4.640 -0.049 0.000 0.199 355 D C 1.713 178.056 176.300 0.072 0.000 0.984 355 D CA 0.912 54.941 54.000 0.049 0.000 0.834 355 D CB -0.311 40.519 40.800 0.049 0.000 0.955 355 D HN 0.102 nan 8.370 nan 0.000 0.465 356 F N 1.603 121.522 119.950 -0.052 0.000 2.075 356 F HA -0.189 4.313 4.527 -0.043 0.000 0.297 356 F C 2.155 177.925 175.800 -0.049 0.000 1.113 356 F CA 1.204 59.160 58.000 -0.072 0.000 1.218 356 F CB -0.116 38.792 39.000 -0.153 0.000 0.984 356 F HN -0.172 nan 8.300 nan 0.000 0.472 357 I N -0.327 120.239 120.570 -0.008 0.000 2.252 357 I HA -0.201 3.940 4.170 -0.049 0.000 0.245 357 I C 2.505 178.598 176.117 -0.040 0.000 1.102 357 I CA 0.971 62.237 61.300 -0.058 0.000 1.385 357 I CB -1.346 36.675 38.000 0.035 0.000 1.064 357 I HN 0.063 nan 8.210 nan 0.000 0.414 358 V N 1.474 121.371 119.914 -0.027 0.000 2.295 358 V HA -0.282 3.809 4.120 -0.049 0.000 0.246 358 V C 2.852 178.907 176.094 -0.064 0.000 1.049 358 V CA 1.900 64.179 62.300 -0.034 0.000 1.024 358 V CB -1.028 30.782 31.823 -0.021 0.000 0.648 358 V HN 0.454 nan 8.190 nan 0.000 0.447 359 A N -0.954 121.820 122.820 -0.077 0.000 1.883 359 A HA -0.304 3.986 4.320 -0.049 0.000 0.217 359 A C 2.167 179.676 177.584 -0.125 0.000 1.186 359 A CA 2.359 54.340 52.037 -0.092 0.000 0.624 359 A CB -0.839 18.113 19.000 -0.079 0.000 0.822 359 A HN 0.649 nan 8.150 nan 0.000 0.444 360 Y N 0.778 120.899 120.300 -0.298 0.000 2.114 360 Y HA -0.220 4.300 4.550 -0.049 0.000 0.284 360 Y C 2.105 177.873 175.900 -0.219 0.000 1.143 360 Y CA 2.118 60.037 58.100 -0.301 0.000 1.135 360 Y CB -0.567 37.674 38.460 -0.365 0.000 0.980 360 Y HN 0.434 nan 8.280 nan 0.000 0.499 361 D N -0.063 120.236 120.400 -0.168 0.000 2.158 361 D HA -0.234 4.377 4.640 -0.049 0.000 0.197 361 D C 2.146 178.288 176.300 -0.264 0.000 0.995 361 D CA 1.521 55.392 54.000 -0.216 0.000 0.846 361 D CB -0.402 40.352 40.800 -0.077 0.000 0.941 361 D HN 0.470 nan 8.370 nan 0.000 0.456 362 A N 0.260 122.953 122.820 -0.212 0.000 1.933 362 A HA -0.157 4.133 4.320 -0.049 0.000 0.218 362 A C 2.108 179.551 177.584 -0.235 0.000 1.175 362 A CA 1.238 53.166 52.037 -0.182 0.000 0.628 362 A CB -0.323 18.600 19.000 -0.129 0.000 0.814 362 A HN 0.087 nan 8.150 nan 0.000 0.444 363 K N -0.345 119.861 120.400 -0.324 0.000 2.217 363 K HA -0.037 4.254 4.320 -0.049 0.000 0.202 363 K C 1.815 178.149 176.600 -0.444 0.000 1.051 363 K CA 0.894 56.965 56.287 -0.359 0.000 0.952 363 K CB -0.087 32.163 32.500 -0.416 0.000 0.736 363 K HN 0.377 nan 8.250 nan 0.000 0.453 364 K N 1.502 121.564 120.400 -0.563 0.000 2.211 364 K HA -0.027 4.263 4.320 -0.049 0.000 0.201 364 K C 1.898 178.267 176.600 -0.386 0.000 1.052 364 K CA 0.517 56.467 56.287 -0.561 0.000 0.973 364 K CB 0.197 32.271 32.500 -0.711 0.000 0.766 364 K HN -0.045 nan 8.250 nan 0.000 0.466 365 K N 1.054 121.272 120.400 -0.304 0.000 2.059 365 K HA -0.132 4.158 4.320 -0.049 0.000 0.212 365 K C -0.948 175.541 176.600 -0.184 0.000 1.050 365 K CA 1.833 57.995 56.287 -0.209 0.000 0.927 365 K CB -0.595 31.810 32.500 -0.159 0.000 0.714 365 K HN 0.131 nan 8.250 nan 0.000 0.447 366 P HA -0.052 nan 4.420 nan 0.000 0.233 366 P C -0.012 177.163 177.300 -0.209 0.000 1.167 366 P CA 0.587 63.602 63.100 -0.142 0.000 0.770 366 P CB -0.005 31.630 31.700 -0.108 0.000 0.837 367 I N 2.348 122.693 120.570 -0.374 0.000 2.366 367 I HA 0.019 4.160 4.170 -0.049 0.000 0.302 367 I C 1.387 177.376 176.117 -0.213 0.000 1.194 367 I CA 0.071 61.062 61.300 -0.515 0.000 1.667 367 I CB -1.200 36.467 38.000 -0.557 0.000 1.501 367 I HN -0.021 nan 8.210 nan 0.000 0.776 368 T N -0.701 113.821 114.554 -0.053 0.000 2.770 368 T HA 0.178 4.499 4.350 -0.049 0.000 0.281 368 T C 1.493 176.227 174.700 0.057 0.000 0.981 368 T CA -0.399 61.703 62.100 0.003 0.000 0.955 368 T CB 0.687 69.576 68.868 0.036 0.000 1.060 368 T HN 0.362 nan 8.240 nan 0.000 0.531 369 T N 1.048 115.628 114.554 0.044 0.000 2.684 369 T HA -0.090 4.231 4.350 -0.049 0.000 0.267 369 T C 2.389 177.147 174.700 0.096 0.000 1.036 369 T CA 1.750 63.887 62.100 0.062 0.000 1.148 369 T CB -1.092 67.802 68.868 0.042 0.000 0.863 369 T HN 0.783 nan 8.240 nan 0.000 0.436 370 A N 0.342 123.214 122.820 0.088 0.000 1.903 370 A HA -0.223 4.067 4.320 -0.049 0.000 0.219 370 A C 2.065 179.725 177.584 0.127 0.000 1.191 370 A CA 2.181 54.271 52.037 0.088 0.000 0.638 370 A CB -1.222 17.820 19.000 0.071 0.000 0.823 370 A HN 0.695 nan 8.150 nan 0.000 0.451 371 Y N -0.497 119.823 120.300 0.033 0.000 2.114 371 Y HA -0.152 4.373 4.550 -0.042 0.000 0.284 371 Y C 2.169 178.122 175.900 0.089 0.000 1.143 371 Y CA 1.822 59.952 58.100 0.051 0.000 1.135 371 Y CB -0.200 38.276 38.460 0.025 0.000 0.980 371 Y HN 0.296 nan 8.280 nan 0.000 0.499 372 L N 1.031 122.482 121.223 0.380 0.000 2.083 372 L HA -0.188 4.122 4.340 -0.049 0.000 0.209 372 L C 2.076 179.093 176.870 0.245 0.000 1.083 372 L CA 1.834 56.858 54.840 0.307 0.000 0.752 372 L CB -0.681 41.484 42.059 0.176 0.000 0.899 372 L HN 0.097 nan 8.230 nan 0.000 0.433 373 K N -0.474 120.023 120.400 0.162 0.000 2.057 373 K HA -0.109 4.181 4.320 -0.049 0.000 0.207 373 K C 2.111 178.762 176.600 0.086 0.000 1.049 373 K CA 1.290 57.644 56.287 0.112 0.000 0.931 373 K CB -0.387 32.158 32.500 0.075 0.000 0.714 373 K HN 0.506 nan 8.250 nan 0.000 0.440 374 A N 0.906 123.761 122.820 0.058 0.000 1.883 374 A HA -0.232 4.059 4.320 -0.049 0.000 0.217 374 A C 2.085 179.677 177.584 0.013 0.000 1.186 374 A CA 1.539 53.574 52.037 -0.004 0.000 0.624 374 A CB -0.878 18.067 19.000 -0.093 0.000 0.822 374 A HN 0.470 nan 8.150 nan 0.000 0.444 375 Y N 0.394 120.677 120.300 -0.029 0.000 2.145 375 Y HA -0.202 4.332 4.550 -0.027 0.000 0.286 375 Y C 1.996 177.944 175.900 0.079 0.000 1.145 375 Y CA 1.859 59.979 58.100 0.033 0.000 1.148 375 Y CB -0.284 38.247 38.460 0.118 0.000 0.981 375 Y HN 0.268 nan 8.280 nan 0.000 0.507 376 I N -0.753 119.881 120.570 0.106 0.000 2.163 376 I HA -0.352 3.789 4.170 -0.049 0.000 0.243 376 I C 2.828 178.919 176.117 -0.044 0.000 1.085 376 I CA 1.704 63.028 61.300 0.041 0.000 1.347 376 I CB -0.688 37.396 38.000 0.141 0.000 1.044 376 I HN 0.272 nan 8.210 nan 0.000 0.408 377 S N 0.754 116.442 115.700 -0.019 0.000 2.353 377 S HA -0.246 4.194 4.470 -0.049 0.000 0.222 377 S C 2.062 176.634 174.600 -0.046 0.000 1.035 377 S CA 1.619 59.806 58.200 -0.022 0.000 1.025 377 S CB -0.149 63.045 63.200 -0.009 0.000 0.902 377 S HN 0.294 nan 8.310 nan 0.000 0.440 378 K N -0.288 120.061 120.400 -0.086 0.000 2.059 378 K HA -0.120 4.170 4.320 -0.049 0.000 0.212 378 K C 2.280 178.832 176.600 -0.079 0.000 1.050 378 K CA 1.848 58.082 56.287 -0.090 0.000 0.927 378 K CB -0.742 31.683 32.500 -0.125 0.000 0.714 378 K HN 0.324 nan 8.250 nan 0.000 0.447 379 T N 1.044 115.491 114.554 -0.179 0.000 2.962 379 T HA -0.063 4.257 4.350 -0.049 0.000 0.270 379 T C 0.747 175.546 174.700 0.165 0.000 1.088 379 T CA 0.970 63.056 62.100 -0.024 0.000 1.127 379 T CB -0.195 68.579 68.868 -0.156 0.000 0.883 379 T HN 0.377 nan 8.240 nan 0.000 0.493 380 K N 1.277 121.713 120.400 0.060 0.000 2.436 380 K HA 0.490 4.781 4.320 -0.049 0.000 0.275 380 K C -0.180 176.466 176.600 0.076 0.000 0.999 380 K CA -0.032 56.263 56.287 0.014 0.000 0.980 380 K CB -0.663 31.831 32.500 -0.009 0.000 0.919 380 K HN 0.549 nan 8.250 nan 0.000 0.484 381 F N 0.000 119.885 119.950 -0.108 0.000 2.286 381 F HA 0.000 4.497 4.527 -0.050 0.000 0.279 381 F CA 0.000 57.866 58.000 -0.223 0.000 1.383 381 F CB 0.000 38.659 39.000 -0.568 0.000 1.145 381 F HN 0.000 nan 8.300 nan 0.000 0.574