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 2i3t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIVQIEQAP KDYISDIKII PSKSLLLITS WDGSLTVYKF DIQAKNVDLL DATA SEQUENCE QSLRYKHPLL CCNFIDNTDL QIYVGTVQGE ILKVDLIGSP SFQALTNNEA DATA SEQUENCE NLGICRICKY GDDKLIAASW DGLIEVIDPR NYGDGVIAVK NLNSNNTKVK DATA SEQUENCE NKIFTMDTNS SRLIVGMNNS QVQWFRLPLC EDDNGTIEES GLKYQIRDVA DATA SEQUENCE LLPKEQEGYA CSSIDGRVAV EFFDDXXXXX XSSKRFAFRC HRLNLKDTNL DATA SEQUENCE AYPVNSIEFS PRHKFLYTAG SDGIISCWNL QTRKKIKNFA KFNEDSVVKI DATA SEQUENCE ACSDNILCLA TSDDTFKTNA AIDQTIELNA SSIYIIFDYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.414 176.300 0.190 0.000 1.140 1 M CA 0.000 55.418 55.300 0.196 0.000 0.988 1 M CB 0.000 32.725 32.600 0.208 0.000 1.302 2 Q N 4.661 124.600 119.800 0.231 0.000 2.305 2 Q HA 0.641 5.013 4.340 0.054 0.000 0.271 2 Q C -1.633 174.528 176.000 0.269 0.000 1.046 2 Q CA -0.560 55.373 55.803 0.217 0.000 0.798 2 Q CB 2.404 31.247 28.738 0.175 0.000 1.286 2 Q HN 0.829 nan 8.270 nan 0.000 0.435 3 I N 4.032 124.734 120.570 0.219 0.000 2.312 3 I HA 0.320 4.522 4.170 0.054 0.000 0.290 3 I C -0.384 175.877 176.117 0.241 0.000 1.008 3 I CA -0.790 60.640 61.300 0.218 0.000 1.226 3 I CB 1.514 39.642 38.000 0.213 0.000 1.371 3 I HN 0.318 nan 8.210 nan 0.000 0.468 4 V N 6.919 126.988 119.914 0.259 0.000 2.444 4 V HA 0.401 4.553 4.120 0.054 0.000 0.294 4 V C -0.384 175.801 176.094 0.151 0.000 1.022 4 V CA -0.393 62.041 62.300 0.224 0.000 0.850 4 V CB 1.768 33.749 31.823 0.263 0.000 0.992 4 V HN 0.883 nan 8.190 nan 0.000 0.426 5 Q N 5.477 125.333 119.800 0.093 0.000 2.293 5 Q HA 0.496 4.868 4.340 0.054 0.000 0.251 5 Q C -0.665 175.233 176.000 -0.170 0.000 0.930 5 Q CA -0.500 55.200 55.803 -0.170 0.000 0.893 5 Q CB 1.326 29.888 28.738 -0.293 0.000 1.215 5 Q HN 0.851 nan 8.270 nan 0.000 0.425 6 I N 3.902 124.305 120.570 -0.279 0.000 2.441 6 I HA -0.013 4.189 4.170 0.054 0.000 0.287 6 I C 0.855 176.890 176.117 -0.136 0.000 1.049 6 I CA -0.312 60.878 61.300 -0.184 0.000 1.381 6 I CB 1.120 38.933 38.000 -0.312 0.000 1.409 6 I HN 0.806 nan 8.210 nan 0.000 0.523 7 E N 3.939 124.120 120.200 -0.032 0.000 2.190 7 E HA -0.056 4.326 4.350 0.054 0.000 0.191 7 E C 0.192 176.808 176.600 0.025 0.000 0.978 7 E CA 0.765 57.158 56.400 -0.013 0.000 0.839 7 E CB 0.090 29.796 29.700 0.011 0.000 0.787 7 E HN 0.610 nan 8.360 nan 0.000 0.473 8 Q N 0.855 120.711 119.800 0.094 0.000 2.810 8 Q HA 0.499 4.872 4.340 0.054 0.000 0.236 8 Q C -0.665 175.458 176.000 0.205 0.000 1.278 8 Q CA -0.231 55.649 55.803 0.129 0.000 1.065 8 Q CB 1.259 30.078 28.738 0.136 0.000 1.364 8 Q HN 0.015 nan 8.270 nan 0.000 0.570 9 A N 1.777 124.663 122.820 0.110 0.000 2.355 9 A HA 0.801 5.153 4.320 0.054 0.000 0.324 9 A C -2.477 175.158 177.584 0.086 0.000 1.117 9 A CA -1.924 50.181 52.037 0.114 0.000 0.785 9 A CB 0.709 19.702 19.000 -0.011 0.000 1.254 9 A HN 0.296 nan 8.150 nan 0.000 0.453 10 P HA 0.121 nan 4.420 nan 0.000 0.267 10 P C 0.347 177.691 177.300 0.073 0.000 1.200 10 P CA -0.164 62.992 63.100 0.094 0.000 0.772 10 P CB 0.628 32.400 31.700 0.121 0.000 0.855 11 K N 0.535 120.979 120.400 0.073 0.000 2.186 11 K HA 0.035 4.388 4.320 0.054 0.000 0.202 11 K C 0.668 177.317 176.600 0.083 0.000 1.052 11 K CA 0.737 57.062 56.287 0.062 0.000 0.965 11 K CB -0.156 32.378 32.500 0.056 0.000 0.746 11 K HN 0.531 nan 8.250 nan 0.000 0.457 12 D N 0.138 120.608 120.400 0.118 0.000 2.363 12 D HA -0.069 4.603 4.640 0.054 0.000 0.240 12 D C -0.395 176.034 176.300 0.215 0.000 1.236 12 D CA -0.176 53.925 54.000 0.169 0.000 0.927 12 D CB 0.362 41.291 40.800 0.216 0.000 1.150 12 D HN -0.113 nan 8.370 nan 0.000 0.458 13 Y N 0.886 121.245 120.300 0.099 0.000 2.811 13 Y HA 0.021 4.603 4.550 0.054 0.000 0.334 13 Y C 0.268 176.328 175.900 0.267 0.000 1.247 13 Y CA 0.703 58.860 58.100 0.095 0.000 1.526 13 Y CB 0.215 38.573 38.460 -0.170 0.000 1.284 13 Y HN 0.177 nan 8.280 nan 0.000 0.586 14 I N 5.589 126.230 120.570 0.118 0.000 2.359 14 I HA 0.096 4.299 4.170 0.054 0.000 0.294 14 I C 0.749 177.083 176.117 0.361 0.000 0.987 14 I CA -0.001 61.426 61.300 0.213 0.000 1.225 14 I CB 1.607 39.628 38.000 0.034 0.000 1.366 14 I HN 0.792 nan 8.210 nan 0.000 0.466 15 S N 2.376 118.317 115.700 0.403 0.000 2.497 15 S HA 0.208 4.710 4.470 0.054 0.000 0.218 15 S C 0.190 174.919 174.600 0.214 0.000 1.023 15 S CA -0.117 58.316 58.200 0.389 0.000 0.913 15 S CB 0.340 63.714 63.200 0.290 0.000 0.800 15 S HN 0.687 nan 8.310 nan 0.000 0.505 16 D N -0.396 120.093 120.400 0.148 0.000 2.663 16 D HA 0.544 5.217 4.640 0.054 0.000 0.233 16 D C -1.901 174.448 176.300 0.083 0.000 1.240 16 D CA -0.471 53.592 54.000 0.105 0.000 0.774 16 D CB 1.826 42.681 40.800 0.092 0.000 1.443 16 D HN 0.212 nan 8.370 nan 0.000 0.441 17 I N 1.898 122.507 120.570 0.065 0.000 2.571 17 I HA 0.337 4.540 4.170 0.054 0.000 0.289 17 I C -0.624 175.535 176.117 0.072 0.000 1.115 17 I CA -0.779 60.549 61.300 0.047 0.000 1.045 17 I CB 1.876 39.866 38.000 -0.016 0.000 1.238 17 I HN -0.088 nan 8.210 nan 0.000 0.424 18 K N 6.895 127.362 120.400 0.112 0.000 2.443 18 K HA 0.647 4.999 4.320 0.054 0.000 0.252 18 K C -1.017 175.688 176.600 0.174 0.000 0.933 18 K CA -0.578 55.819 56.287 0.184 0.000 0.792 18 K CB 2.969 35.646 32.500 0.295 0.000 1.185 18 K HN 0.522 nan 8.250 nan 0.000 0.425 19 I N 3.801 124.485 120.570 0.189 0.000 2.377 19 I HA 0.395 4.597 4.170 0.054 0.000 0.293 19 I C 0.279 176.487 176.117 0.151 0.000 0.987 19 I CA -0.754 60.641 61.300 0.158 0.000 1.185 19 I CB 1.165 39.233 38.000 0.112 0.000 1.341 19 I HN 0.363 nan 8.210 nan 0.000 0.455 20 I N 8.447 129.001 120.570 -0.026 0.000 2.479 20 I HA 0.200 4.403 4.170 0.054 0.000 0.279 20 I C -1.348 174.751 176.117 -0.029 0.000 1.102 20 I CA -1.561 59.588 61.300 -0.253 0.000 1.196 20 I CB 0.637 38.242 38.000 -0.657 0.000 1.427 20 I HN 0.403 nan 8.210 nan 0.000 0.503 21 P HA -0.262 nan 4.420 nan 0.000 0.216 21 P C 1.605 178.948 177.300 0.071 0.000 1.157 21 P CA 1.844 65.040 63.100 0.160 0.000 0.880 21 P CB 0.112 31.914 31.700 0.170 0.000 0.791 22 S N 0.286 116.011 115.700 0.042 0.000 2.374 22 S HA -0.161 4.342 4.470 0.054 0.000 0.227 22 S C 1.627 176.202 174.600 -0.042 0.000 1.037 22 S CA 1.455 59.663 58.200 0.014 0.000 1.024 22 S CB -0.870 62.345 63.200 0.025 0.000 0.861 22 S HN 0.124 nan 8.310 nan 0.000 0.456 23 K N 0.825 121.164 120.400 -0.101 0.000 2.373 23 K HA 0.430 4.782 4.320 0.054 0.000 0.202 23 K C 0.403 176.840 176.600 -0.272 0.000 1.025 23 K CA 0.292 56.485 56.287 -0.156 0.000 1.115 23 K CB 0.184 32.585 32.500 -0.164 0.000 0.858 23 K HN 0.275 nan 8.250 nan 0.000 0.525 24 S N 0.600 116.098 115.700 -0.337 0.000 3.581 24 S HA -0.176 4.327 4.470 0.054 0.000 0.354 24 S C -0.042 173.900 174.600 -1.097 0.000 1.059 24 S CA 0.454 58.094 58.200 -0.934 0.000 1.060 24 S CB -1.574 61.128 63.200 -0.831 0.000 0.908 24 S HN 0.279 nan 8.310 nan 0.000 0.475 25 L N 0.067 121.021 121.223 -0.449 0.000 2.358 25 L HA 0.793 5.165 4.340 0.054 0.000 0.268 25 L C -0.081 176.828 176.870 0.064 0.000 1.032 25 L CA -0.979 53.737 54.840 -0.208 0.000 0.805 25 L CB 1.181 43.123 42.059 -0.194 0.000 1.253 25 L HN 0.201 nan 8.230 nan 0.000 0.452 26 L N 2.253 123.559 121.223 0.139 0.000 2.439 26 L HA 0.492 4.864 4.340 0.054 0.000 0.270 26 L C -1.023 175.955 176.870 0.180 0.000 0.972 26 L CA -0.013 54.949 54.840 0.204 0.000 0.836 26 L CB 1.631 43.851 42.059 0.268 0.000 1.255 26 L HN 0.340 nan 8.230 nan 0.000 0.404 27 L N 6.125 127.424 121.223 0.128 0.000 2.295 27 L HA 0.593 4.965 4.340 0.054 0.000 0.285 27 L C -0.662 176.298 176.870 0.150 0.000 1.035 27 L CA -0.453 54.465 54.840 0.132 0.000 0.806 27 L CB 1.554 43.685 42.059 0.120 0.000 1.214 27 L HN 0.517 nan 8.230 nan 0.000 0.426 28 I N 2.439 123.113 120.570 0.174 0.000 2.534 28 I HA 0.274 4.476 4.170 0.054 0.000 0.288 28 I C -0.184 176.020 176.117 0.145 0.000 1.077 28 I CA -0.388 61.008 61.300 0.160 0.000 1.051 28 I CB 2.560 40.682 38.000 0.203 0.000 1.234 28 I HN 0.574 nan 8.210 nan 0.000 0.425 29 T N 1.452 116.079 114.554 0.123 0.000 2.824 29 T HA 0.602 4.985 4.350 0.054 0.000 0.280 29 T C -0.341 174.440 174.700 0.135 0.000 0.995 29 T CA -0.662 61.503 62.100 0.109 0.000 1.009 29 T CB 2.071 70.981 68.868 0.070 0.000 0.955 29 T HN 0.464 nan 8.240 nan 0.000 0.452 30 S N 0.768 116.550 115.700 0.136 0.000 2.726 30 S HA 0.486 4.988 4.470 0.054 0.000 0.308 30 S C -0.458 174.260 174.600 0.197 0.000 1.115 30 S CA -0.930 57.399 58.200 0.215 0.000 0.965 30 S CB 0.893 64.211 63.200 0.197 0.000 1.145 30 S HN 0.845 nan 8.310 nan 0.000 0.532 31 W N 1.071 122.452 121.300 0.135 0.000 3.180 31 W HA 0.146 4.837 4.660 0.052 0.000 0.254 31 W C 1.320 177.882 176.519 0.070 0.000 1.318 31 W CA 0.238 57.643 57.345 0.100 0.000 1.608 31 W CB 0.030 29.550 29.460 0.100 0.000 1.124 31 W HN 0.797 nan 8.180 nan 0.000 0.694 32 D N -1.402 119.145 120.400 0.246 0.000 2.349 32 D HA 0.111 4.784 4.640 0.054 0.000 0.224 32 D C 1.868 178.225 176.300 0.094 0.000 1.029 32 D CA 0.766 54.860 54.000 0.157 0.000 0.879 32 D CB -0.461 40.418 40.800 0.133 0.000 0.906 32 D HN 0.129 nan 8.370 nan 0.000 0.528 33 G N 0.098 108.941 108.800 0.071 0.000 2.157 33 G HA2 -0.257 3.736 3.960 0.054 0.000 0.248 33 G HA3 -0.257 3.736 3.960 0.054 0.000 0.248 33 G C 0.283 175.212 174.900 0.049 0.000 0.979 33 G CA 0.379 45.496 45.100 0.030 0.000 0.650 33 G HN 0.844 nan 8.290 nan 0.000 0.529 34 S N -0.696 115.055 115.700 0.085 0.000 2.617 34 S HA 0.800 5.303 4.470 0.054 0.000 0.283 34 S C -0.432 174.247 174.600 0.132 0.000 1.189 34 S CA -0.572 57.700 58.200 0.119 0.000 1.036 34 S CB 2.418 65.680 63.200 0.104 0.000 1.014 34 S HN 1.505 nan 8.310 nan 0.000 0.522 35 L N 2.492 123.815 121.223 0.166 0.000 2.345 35 L HA 0.598 4.970 4.340 0.054 0.000 0.274 35 L C -0.231 176.685 176.870 0.077 0.000 0.999 35 L CA -0.000 54.924 54.840 0.140 0.000 0.849 35 L CB 1.490 43.658 42.059 0.182 0.000 1.220 35 L HN 0.997 nan 8.230 nan 0.000 0.422 36 T N 4.049 118.640 114.554 0.062 0.000 2.794 36 T HA 0.704 5.087 4.350 0.054 0.000 0.280 36 T C -0.773 173.885 174.700 -0.069 0.000 0.987 36 T CA -0.469 61.601 62.100 -0.050 0.000 0.993 36 T CB 1.113 69.934 68.868 -0.078 0.000 0.939 36 T HN 0.360 nan 8.240 nan 0.000 0.449 37 V N 6.299 126.101 119.914 -0.187 0.000 2.370 37 V HA 0.488 4.640 4.120 0.054 0.000 0.283 37 V C -0.932 175.028 176.094 -0.224 0.000 1.023 37 V CA -0.685 61.550 62.300 -0.109 0.000 0.857 37 V CB 0.449 32.215 31.823 -0.095 0.000 0.985 37 V HN 0.880 nan 8.190 nan 0.000 0.443 38 Y N 3.008 123.309 120.300 0.002 0.000 2.602 38 Y HA 0.708 5.291 4.550 0.055 0.000 0.330 38 Y C 0.268 176.165 175.900 -0.004 0.000 1.114 38 Y CA -1.140 56.971 58.100 0.018 0.000 1.182 38 Y CB 1.347 39.843 38.460 0.060 0.000 1.305 38 Y HN 0.300 nan 8.280 nan 0.000 0.502 39 K N 2.098 122.606 120.400 0.180 0.000 2.471 39 K HA 0.392 4.744 4.320 0.054 0.000 0.252 39 K C -1.820 174.846 176.600 0.109 0.000 0.938 39 K CA -0.543 55.746 56.287 0.003 0.000 0.796 39 K CB 1.086 33.561 32.500 -0.042 0.000 1.161 39 K HN 0.595 nan 8.250 nan 0.000 0.425 40 F N 0.366 120.384 119.950 0.112 0.000 2.579 40 F HA 0.670 5.230 4.527 0.054 0.000 0.324 40 F C -0.512 175.387 175.800 0.164 0.000 1.058 40 F CA -1.340 56.764 58.000 0.174 0.000 0.944 40 F CB 1.298 40.419 39.000 0.202 0.000 1.245 40 F HN 0.263 nan 8.300 nan 0.000 0.477 41 D N 2.818 123.504 120.400 0.476 0.000 2.542 41 D HA 0.253 4.925 4.640 0.054 0.000 0.252 41 D C 1.095 177.525 176.300 0.217 0.000 1.222 41 D CA -0.591 53.569 54.000 0.267 0.000 0.895 41 D CB 1.166 42.015 40.800 0.082 0.000 1.207 41 D HN 0.575 nan 8.370 nan 0.000 0.558 42 I N 1.414 122.198 120.570 0.357 0.000 2.264 42 I HA -0.222 3.980 4.170 0.054 0.000 0.248 42 I C 1.404 177.505 176.117 -0.027 0.000 1.111 42 I CA 1.258 62.702 61.300 0.240 0.000 1.382 42 I CB -1.109 37.081 38.000 0.316 0.000 1.060 42 I HN 0.373 nan 8.210 nan 0.000 0.418 43 Q N 2.042 121.843 119.800 0.002 0.000 1.990 43 Q HA 0.007 4.379 4.340 0.054 0.000 0.200 43 Q C 2.494 178.435 176.000 -0.098 0.000 0.980 43 Q CA 2.115 57.899 55.803 -0.032 0.000 0.832 43 Q CB -0.692 28.044 28.738 -0.002 0.000 0.897 43 Q HN 0.664 nan 8.270 nan 0.000 0.427 44 A N 0.631 123.390 122.820 -0.101 0.000 2.066 44 A HA -0.066 4.286 4.320 0.054 0.000 0.218 44 A C 0.593 178.039 177.584 -0.231 0.000 1.157 44 A CA 0.895 52.861 52.037 -0.118 0.000 0.670 44 A CB -0.060 18.903 19.000 -0.062 0.000 0.804 44 A HN 0.328 nan 8.150 nan 0.000 0.453 45 K N -0.449 119.665 120.400 -0.477 0.000 3.167 45 K HA -0.135 4.217 4.320 0.054 0.000 0.272 45 K C -0.419 175.893 176.600 -0.479 0.000 1.137 45 K CA 1.033 56.745 56.287 -0.959 0.000 0.800 45 K CB -1.793 30.354 32.500 -0.589 0.000 1.253 45 K HN 0.947 nan 8.250 nan 0.000 0.497 46 N N -1.284 117.307 118.700 -0.182 0.000 2.405 46 N HA 0.661 5.433 4.740 0.054 0.000 0.285 46 N C -1.310 174.339 175.510 0.230 0.000 1.262 46 N CA -0.732 52.354 53.050 0.060 0.000 0.773 46 N CB 2.428 40.933 38.487 0.031 0.000 1.490 46 N HN -0.031 nan 8.380 nan 0.000 0.486 47 V N 0.086 120.131 119.914 0.219 0.000 2.686 47 V HA 0.444 4.596 4.120 0.054 0.000 0.306 47 V C -1.765 174.451 176.094 0.203 0.000 1.065 47 V CA -0.590 61.862 62.300 0.254 0.000 0.894 47 V CB 1.767 33.730 31.823 0.233 0.000 1.004 47 V HN 0.770 nan 8.190 nan 0.000 0.424 48 D N 5.054 125.576 120.400 0.204 0.000 2.498 48 D HA 0.347 5.019 4.640 0.054 0.000 0.247 48 D C -0.346 176.051 176.300 0.161 0.000 1.070 48 D CA -0.236 53.857 54.000 0.155 0.000 0.842 48 D CB 2.714 43.559 40.800 0.076 0.000 1.361 48 D HN 0.652 nan 8.370 nan 0.000 0.484 49 L N 2.627 123.906 121.223 0.093 0.000 2.455 49 L HA -0.014 4.359 4.340 0.054 0.000 0.272 49 L C 0.375 177.161 176.870 -0.140 0.000 1.174 49 L CA -0.120 54.621 54.840 -0.164 0.000 0.869 49 L CB 0.552 42.500 42.059 -0.184 0.000 1.130 49 L HN 0.341 nan 8.230 nan 0.000 0.474 50 L N 3.534 124.636 121.223 -0.201 0.000 2.362 50 L HA 0.329 4.702 4.340 0.054 0.000 0.204 50 L C 0.480 177.269 176.870 -0.136 0.000 1.060 50 L CA 0.976 55.740 54.840 -0.128 0.000 0.827 50 L CB 0.038 42.033 42.059 -0.107 0.000 1.027 50 L HN 0.782 nan 8.230 nan 0.000 0.474 51 Q N -2.263 117.427 119.800 -0.183 0.000 2.738 51 Q HA 0.465 4.837 4.340 0.054 0.000 0.301 51 Q C -1.681 174.224 176.000 -0.160 0.000 0.901 51 Q CA -0.517 55.200 55.803 -0.143 0.000 0.756 51 Q CB 2.040 30.707 28.738 -0.118 0.000 1.463 51 Q HN -0.098 nan 8.270 nan 0.000 0.432 52 S N 0.816 116.456 115.700 -0.100 0.000 2.584 52 S HA 0.551 5.053 4.470 0.054 0.000 0.280 52 S C -1.979 172.618 174.600 -0.005 0.000 1.162 52 S CA -0.539 57.625 58.200 -0.061 0.000 0.951 52 S CB 0.706 63.869 63.200 -0.060 0.000 1.108 52 S HN 0.459 nan 8.310 nan 0.000 0.464 53 L N 4.228 125.482 121.223 0.052 0.000 2.341 53 L HA 0.670 5.043 4.340 0.054 0.000 0.278 53 L C 0.143 177.202 176.870 0.314 0.000 1.005 53 L CA -0.832 54.095 54.840 0.145 0.000 0.818 53 L CB 1.996 44.057 42.059 0.004 0.000 1.259 53 L HN 0.566 nan 8.230 nan 0.000 0.418 54 R N 1.686 122.368 120.500 0.303 0.000 2.494 54 R HA 0.458 4.830 4.340 0.054 0.000 0.305 54 R C -1.633 174.772 176.300 0.175 0.000 0.959 54 R CA -0.540 55.682 56.100 0.203 0.000 0.864 54 R CB 1.827 32.189 30.300 0.103 0.000 1.159 54 R HN 0.487 nan 8.270 nan 0.000 0.446 55 Y N 2.595 122.748 120.300 -0.245 0.000 2.567 55 Y HA 0.190 4.773 4.550 0.054 0.000 0.333 55 Y C 0.906 176.631 175.900 -0.292 0.000 1.106 55 Y CA -0.883 56.917 58.100 -0.499 0.000 1.157 55 Y CB 1.513 39.353 38.460 -1.033 0.000 1.277 55 Y HN 0.607 nan 8.280 nan 0.000 0.490 56 K N 0.413 120.175 120.400 -1.063 0.000 2.209 56 K HA -0.063 4.289 4.320 0.054 0.000 0.204 56 K C -0.452 175.858 176.600 -0.483 0.000 1.048 56 K CA 1.455 57.276 56.287 -0.777 0.000 0.940 56 K CB -0.287 31.644 32.500 -0.948 0.000 0.729 56 K HN 0.673 nan 8.250 nan 0.000 0.451 57 H N 0.745 119.563 119.070 -0.420 0.000 2.616 57 H HA 0.322 4.910 4.556 0.053 0.000 0.353 57 H C -2.566 172.722 175.328 -0.067 0.000 1.170 57 H CA -3.075 52.890 56.048 -0.139 0.000 1.212 57 H CB 1.641 31.370 29.762 -0.056 0.000 1.653 57 H HN -0.084 nan 8.280 nan 0.000 0.537 58 P HA -0.016 nan 4.420 nan 0.000 0.268 58 P C -0.643 176.482 177.300 -0.292 0.000 1.204 58 P CA 0.248 63.242 63.100 -0.177 0.000 0.768 58 P CB 0.589 32.081 31.700 -0.348 0.000 0.842 59 L N 4.044 125.108 121.223 -0.265 0.000 2.292 59 L HA 0.282 4.654 4.340 0.054 0.000 0.284 59 L C 1.363 178.024 176.870 -0.349 0.000 1.065 59 L CA -0.341 54.357 54.840 -0.237 0.000 0.806 59 L CB 0.755 42.753 42.059 -0.100 0.000 1.175 59 L HN 0.377 nan 8.230 nan 0.000 0.431 60 L N 2.940 123.966 121.223 -0.329 0.000 2.556 60 L HA 0.176 4.548 4.340 0.054 0.000 0.226 60 L C 0.369 177.180 176.870 -0.099 0.000 1.089 60 L CA 0.099 54.771 54.840 -0.280 0.000 0.864 60 L CB 0.363 42.203 42.059 -0.365 0.000 1.067 60 L HN 0.830 nan 8.230 nan 0.000 0.477 61 C N -2.986 116.268 119.300 -0.076 0.000 3.216 61 C HA 0.687 5.179 4.460 0.054 0.000 0.346 61 C C -0.721 174.279 174.990 0.017 0.000 1.384 61 C CA -1.610 57.402 59.018 -0.009 0.000 1.208 61 C CB 1.132 28.857 27.740 -0.025 0.000 1.483 61 C HN 0.369 nan 8.230 nan 0.000 0.453 62 C N 0.895 120.229 119.300 0.055 0.000 3.312 62 C HA 0.959 5.451 4.460 0.054 0.000 0.332 62 C C -1.349 173.713 174.990 0.120 0.000 1.340 62 C CA -0.151 58.925 59.018 0.096 0.000 1.265 62 C CB 1.180 28.991 27.740 0.119 0.000 1.563 62 C HN 1.438 nan 8.230 nan 0.000 0.471 63 N N -0.822 117.978 118.700 0.167 0.000 3.227 63 N HA 0.769 5.541 4.740 0.054 0.000 0.241 63 N C -1.752 173.913 175.510 0.258 0.000 1.480 63 N CA -0.074 53.062 53.050 0.145 0.000 0.886 63 N CB 2.036 40.509 38.487 -0.023 0.000 1.406 63 N HN 1.109 nan 8.380 nan 0.000 0.514 64 F N -0.597 119.423 119.950 0.117 0.000 2.662 64 F HA 0.746 5.303 4.527 0.050 0.000 0.312 64 F C -1.252 174.616 175.800 0.114 0.000 1.113 64 F CA -0.919 57.161 58.000 0.133 0.000 0.951 64 F CB 1.105 40.154 39.000 0.082 0.000 1.344 64 F HN 0.189 nan 8.300 nan 0.000 0.462 65 I N 1.404 122.142 120.570 0.281 0.000 2.436 65 I HA 0.305 4.507 4.170 0.054 0.000 0.289 65 I C -1.224 175.064 176.117 0.285 0.000 1.010 65 I CA -0.294 61.110 61.300 0.174 0.000 1.098 65 I CB 1.830 39.915 38.000 0.142 0.000 1.266 65 I HN 0.719 nan 8.210 nan 0.000 0.434 66 D N 3.830 124.398 120.400 0.280 0.000 2.957 66 D HA 0.109 4.781 4.640 0.054 0.000 0.352 66 D C 0.867 177.246 176.300 0.131 0.000 1.352 66 D CA -0.249 53.887 54.000 0.226 0.000 0.831 66 D CB 0.295 41.276 40.800 0.302 0.000 1.147 66 D HN 0.507 nan 8.370 nan 0.000 0.467 67 N N -0.887 117.870 118.700 0.095 0.000 2.354 67 N HA -0.079 4.693 4.740 0.054 0.000 0.179 67 N C 1.050 176.588 175.510 0.045 0.000 1.021 67 N CA 1.889 54.975 53.050 0.060 0.000 0.887 67 N CB 0.020 38.532 38.487 0.042 0.000 0.974 67 N HN 0.308 nan 8.380 nan 0.000 0.437 68 T N -5.238 109.343 114.554 0.044 0.000 3.824 68 T HA 0.133 4.515 4.350 0.054 0.000 0.274 68 T C -1.039 173.675 174.700 0.023 0.000 0.906 68 T CA -0.345 61.772 62.100 0.028 0.000 1.170 68 T CB -0.209 68.671 68.868 0.020 0.000 1.047 68 T HN -0.078 nan 8.240 nan 0.000 0.421 69 D N 2.112 122.529 120.400 0.027 0.000 2.233 69 D HA 0.592 5.264 4.640 0.054 0.000 0.240 69 D C -0.789 175.531 176.300 0.034 0.000 1.074 69 D CA -0.477 53.534 54.000 0.017 0.000 0.838 69 D CB 1.683 42.489 40.800 0.010 0.000 1.124 69 D HN 0.300 nan 8.370 nan 0.000 0.475 70 L N 3.515 124.749 121.223 0.017 0.000 2.477 70 L HA 0.153 4.525 4.340 0.054 0.000 0.272 70 L C -0.443 176.441 176.870 0.023 0.000 1.157 70 L CA 0.478 55.337 54.840 0.031 0.000 0.889 70 L CB -0.070 41.974 42.059 -0.025 0.000 1.158 70 L HN 0.384 nan 8.230 nan 0.000 0.473 71 Q N 5.670 125.517 119.800 0.079 0.000 2.292 71 Q HA 0.543 4.915 4.340 0.054 0.000 0.270 71 Q C -1.206 174.823 176.000 0.049 0.000 1.024 71 Q CA -0.703 55.106 55.803 0.011 0.000 0.768 71 Q CB 1.818 30.579 28.738 0.039 0.000 1.250 71 Q HN 0.603 nan 8.270 nan 0.000 0.447 72 I N 2.521 123.025 120.570 -0.111 0.000 2.498 72 I HA 0.483 4.685 4.170 0.054 0.000 0.301 72 I C -1.012 174.941 176.117 -0.273 0.000 0.984 72 I CA -1.060 60.220 61.300 -0.034 0.000 1.204 72 I CB 1.041 39.028 38.000 -0.022 0.000 1.362 72 I HN 0.593 nan 8.210 nan 0.000 0.471 73 Y N 3.696 124.027 120.300 0.052 0.000 2.512 73 Y HA 0.658 5.240 4.550 0.053 0.000 0.348 73 Y C -0.239 175.676 175.900 0.026 0.000 0.990 73 Y CA -0.912 57.203 58.100 0.024 0.000 1.033 73 Y CB 2.166 40.630 38.460 0.007 0.000 1.259 73 Y HN 0.288 nan 8.280 nan 0.000 0.461 74 V N -1.019 118.990 119.914 0.158 0.000 3.130 74 V HA 1.074 5.226 4.120 0.054 0.000 0.310 74 V C -0.455 175.635 176.094 -0.007 0.000 1.158 74 V CA -0.983 61.357 62.300 0.067 0.000 1.029 74 V CB 1.774 33.632 31.823 0.058 0.000 1.057 74 V HN 0.954 nan 8.190 nan 0.000 0.436 75 G N 0.675 109.435 108.800 -0.067 0.000 2.513 75 G HA2 0.692 4.685 3.960 0.054 0.000 0.317 75 G HA3 0.692 4.685 3.960 0.054 0.000 0.317 75 G C -0.322 174.467 174.900 -0.184 0.000 1.277 75 G CA -0.013 45.010 45.100 -0.129 0.000 0.955 75 G HN 1.371 nan 8.290 nan 0.000 0.484 76 T N -1.257 113.188 114.554 -0.182 0.000 2.952 76 T HA 0.411 4.793 4.350 0.054 0.000 0.286 76 T C 1.495 176.039 174.700 -0.260 0.000 1.024 76 T CA -0.133 61.863 62.100 -0.172 0.000 1.029 76 T CB 1.480 70.351 68.868 0.006 0.000 1.094 76 T HN 0.612 nan 8.240 nan 0.000 0.515 77 V N 0.266 119.999 119.914 -0.303 0.000 2.759 77 V HA -0.087 4.065 4.120 0.054 0.000 0.256 77 V C 2.497 178.476 176.094 -0.191 0.000 1.080 77 V CA 0.977 63.088 62.300 -0.316 0.000 1.101 77 V CB -1.205 30.469 31.823 -0.248 0.000 0.698 77 V HN 0.758 nan 8.190 nan 0.000 0.477 78 Q N 0.738 120.432 119.800 -0.176 0.000 2.472 78 Q HA 0.145 4.518 4.340 0.054 0.000 0.208 78 Q C 1.845 177.800 176.000 -0.076 0.000 0.958 78 Q CA 1.034 56.751 55.803 -0.144 0.000 0.932 78 Q CB 0.286 28.895 28.738 -0.214 0.000 1.007 78 Q HN 0.930 nan 8.270 nan 0.000 0.508 79 G N 1.155 109.890 108.800 -0.107 0.000 2.134 79 G HA2 -0.209 3.783 3.960 0.054 0.000 0.209 79 G HA3 -0.209 3.783 3.960 0.054 0.000 0.209 79 G C -0.385 174.476 174.900 -0.065 0.000 0.993 79 G CA -0.025 45.016 45.100 -0.098 0.000 0.669 79 G HN 0.375 nan 8.290 nan 0.000 0.519 80 E N -0.451 119.721 120.200 -0.045 0.000 2.222 80 E HA 0.712 5.095 4.350 0.054 0.000 0.272 80 E C -0.003 176.560 176.600 -0.063 0.000 0.982 80 E CA -0.833 55.549 56.400 -0.029 0.000 0.842 80 E CB 1.803 31.511 29.700 0.015 0.000 1.144 80 E HN 0.288 nan 8.360 nan 0.000 0.397 81 I N 3.079 123.627 120.570 -0.036 0.000 2.382 81 I HA 0.239 4.441 4.170 0.054 0.000 0.285 81 I C -0.822 175.315 176.117 0.033 0.000 1.007 81 I CA -0.533 60.762 61.300 -0.008 0.000 1.142 81 I CB 0.587 38.583 38.000 -0.007 0.000 1.289 81 I HN 0.247 nan 8.210 nan 0.000 0.453 82 L N 5.962 127.197 121.223 0.020 0.000 2.322 82 L HA 0.521 4.893 4.340 0.054 0.000 0.279 82 L C 0.027 176.933 176.870 0.060 0.000 1.036 82 L CA -0.789 54.065 54.840 0.023 0.000 0.807 82 L CB 1.461 43.479 42.059 -0.069 0.000 1.226 82 L HN 0.495 nan 8.230 nan 0.000 0.433 83 K N 1.816 122.201 120.400 -0.025 0.000 2.234 83 K HA 0.495 4.847 4.320 0.054 0.000 0.282 83 K C -1.057 175.370 176.600 -0.288 0.000 1.039 83 K CA -0.514 55.588 56.287 -0.307 0.000 0.928 83 K CB 1.321 33.689 32.500 -0.220 0.000 1.039 83 K HN 0.394 nan 8.250 nan 0.000 0.470 84 V N 3.815 123.492 119.914 -0.396 0.000 2.427 84 V HA 0.157 4.309 4.120 0.054 0.000 0.286 84 V C -0.395 175.496 176.094 -0.339 0.000 1.034 84 V CA -0.667 61.399 62.300 -0.390 0.000 0.893 84 V CB 1.486 33.109 31.823 -0.333 0.000 0.982 84 V HN 0.802 nan 8.190 nan 0.000 0.452 85 D N 3.759 123.953 120.400 -0.344 0.000 2.440 85 D HA 0.363 5.035 4.640 0.054 0.000 0.239 85 D C 0.662 176.817 176.300 -0.241 0.000 1.084 85 D CA -0.341 53.514 54.000 -0.242 0.000 0.843 85 D CB 1.746 42.430 40.800 -0.193 0.000 1.097 85 D HN 0.378 nan 8.370 nan 0.000 0.531 86 L N 3.882 124.991 121.223 -0.190 0.000 2.179 86 L HA -0.027 4.345 4.340 0.054 0.000 0.208 86 L C 2.126 178.918 176.870 -0.129 0.000 1.096 86 L CA 0.725 55.467 54.840 -0.164 0.000 0.779 86 L CB -0.247 41.731 42.059 -0.134 0.000 0.922 86 L HN 0.557 nan 8.230 nan 0.000 0.443 87 I N -3.069 117.434 120.570 -0.112 0.000 2.681 87 I HA 0.304 4.506 4.170 0.054 0.000 0.247 87 I C 1.571 177.640 176.117 -0.080 0.000 1.091 87 I CA 0.362 61.610 61.300 -0.086 0.000 1.442 87 I CB -0.872 37.086 38.000 -0.071 0.000 1.219 87 I HN -0.046 nan 8.210 nan 0.000 0.451 88 G N 0.638 109.389 108.800 -0.081 0.000 2.516 88 G HA2 0.410 4.402 3.960 0.054 0.000 0.276 88 G HA3 0.410 4.402 3.960 0.054 0.000 0.276 88 G C -0.742 174.113 174.900 -0.076 0.000 1.390 88 G CA -0.111 44.947 45.100 -0.069 0.000 1.050 88 G HN 0.380 nan 8.290 nan 0.000 0.519 89 S N -0.654 115.012 115.700 -0.056 0.000 2.542 89 S HA 0.683 5.186 4.470 0.054 0.000 0.293 89 S C -2.400 172.179 174.600 -0.035 0.000 1.089 89 S CA -1.000 57.173 58.200 -0.046 0.000 0.961 89 S CB 1.197 64.381 63.200 -0.026 0.000 1.062 89 S HN 0.466 nan 8.310 nan 0.000 0.483 90 P HA 0.395 nan 4.420 nan 0.000 0.272 90 P C 0.304 177.559 177.300 -0.076 0.000 1.240 90 P CA -0.517 62.576 63.100 -0.011 0.000 0.791 90 P CB 0.463 32.183 31.700 0.033 0.000 0.978 91 S N -1.004 114.637 115.700 -0.098 0.000 2.395 91 S HA 0.099 4.602 4.470 0.054 0.000 0.225 91 S C 0.287 174.521 174.600 -0.610 0.000 1.027 91 S CA 0.812 58.800 58.200 -0.354 0.000 0.965 91 S CB -0.359 62.616 63.200 -0.375 0.000 0.812 91 S HN 0.361 nan 8.310 nan 0.000 0.482 92 F N 0.862 120.779 119.950 -0.054 0.000 2.546 92 F HA 0.628 5.186 4.527 0.053 0.000 0.320 92 F C -0.037 175.714 175.800 -0.082 0.000 1.076 92 F CA -0.909 57.021 58.000 -0.118 0.000 0.928 92 F CB 1.552 40.420 39.000 -0.221 0.000 1.189 92 F HN -0.131 nan 8.300 nan 0.000 0.465 93 Q N 1.882 121.727 119.800 0.075 0.000 2.309 93 Q HA 0.646 5.018 4.340 0.054 0.000 0.254 93 Q C -1.361 174.662 176.000 0.038 0.000 0.938 93 Q CA -0.750 55.082 55.803 0.047 0.000 0.789 93 Q CB 1.929 30.675 28.738 0.012 0.000 1.313 93 Q HN 0.889 nan 8.270 nan 0.000 0.438 94 A N 4.762 127.607 122.820 0.041 0.000 2.488 94 A HA 0.308 4.660 4.320 0.054 0.000 0.249 94 A C -0.125 177.490 177.584 0.051 0.000 1.083 94 A CA -0.086 51.972 52.037 0.035 0.000 0.768 94 A CB 0.123 19.149 19.000 0.043 0.000 1.017 94 A HN 0.789 nan 8.150 nan 0.000 0.496 95 L N 2.240 123.500 121.223 0.061 0.000 2.436 95 L HA 0.334 4.706 4.340 0.054 0.000 0.265 95 L C 1.341 178.240 176.870 0.048 0.000 1.168 95 L CA -0.410 54.473 54.840 0.071 0.000 0.815 95 L CB 0.817 42.926 42.059 0.082 0.000 1.109 95 L HN 0.924 nan 8.230 nan 0.000 0.462 96 T N -2.148 112.438 114.554 0.054 0.000 2.862 96 T HA 0.248 4.631 4.350 0.054 0.000 0.276 96 T C 0.632 175.352 174.700 0.032 0.000 0.974 96 T CA -0.646 61.482 62.100 0.045 0.000 0.966 96 T CB 1.144 70.046 68.868 0.057 0.000 1.072 96 T HN 0.701 nan 8.240 nan 0.000 0.538 97 N N -0.141 118.574 118.700 0.026 0.000 2.800 97 N HA -0.169 4.603 4.740 0.054 0.000 0.250 97 N C -0.619 174.879 175.510 -0.019 0.000 1.078 97 N CA 0.607 53.661 53.050 0.008 0.000 0.804 97 N CB -1.327 37.166 38.487 0.011 0.000 1.135 97 N HN 0.785 nan 8.380 nan 0.000 0.565 98 N N 1.578 120.270 118.700 -0.014 0.000 2.401 98 N HA 0.132 4.904 4.740 0.054 0.000 0.255 98 N C 0.718 176.214 175.510 -0.022 0.000 1.110 98 N CA 0.291 53.325 53.050 -0.027 0.000 0.949 98 N CB 0.592 39.066 38.487 -0.021 0.000 1.110 98 N HN 0.170 nan 8.380 nan 0.000 0.490 99 E N 1.536 121.718 120.200 -0.031 0.000 2.478 99 E HA 0.184 4.566 4.350 0.054 0.000 0.194 99 E C 0.183 176.771 176.600 -0.020 0.000 1.045 99 E CA -0.102 56.284 56.400 -0.022 0.000 0.868 99 E CB 0.294 29.978 29.700 -0.027 0.000 0.885 99 E HN 0.666 nan 8.360 nan 0.000 0.505 100 A N 1.335 124.138 122.820 -0.029 0.000 2.511 100 A HA 0.033 4.386 4.320 0.054 0.000 0.242 100 A C 0.636 178.213 177.584 -0.011 0.000 1.069 100 A CA -0.047 51.975 52.037 -0.026 0.000 0.763 100 A CB 0.231 19.200 19.000 -0.052 0.000 1.001 100 A HN 0.152 nan 8.150 nan 0.000 0.498 101 N N 0.898 119.603 118.700 0.008 0.000 2.460 101 N HA 0.170 4.942 4.740 0.054 0.000 0.193 101 N C 0.175 175.707 175.510 0.037 0.000 1.080 101 N CA 0.367 53.429 53.050 0.020 0.000 0.869 101 N CB 0.028 38.532 38.487 0.029 0.000 1.201 101 N HN 0.617 nan 8.380 nan 0.000 0.457 102 L N 0.429 121.693 121.223 0.068 0.000 2.365 102 L HA 0.493 4.865 4.340 0.054 0.000 0.267 102 L C 1.088 177.958 176.870 -0.000 0.000 1.033 102 L CA -1.089 53.837 54.840 0.143 0.000 0.802 102 L CB 0.820 43.067 42.059 0.313 0.000 1.267 102 L HN 0.007 nan 8.230 nan 0.000 0.457 103 G N 0.903 109.642 108.800 -0.102 0.000 2.464 103 G HA2 0.092 4.084 3.960 0.054 0.000 0.231 103 G HA3 0.092 4.084 3.960 0.054 0.000 0.231 103 G C -0.117 174.351 174.900 -0.719 0.000 1.267 103 G CA -0.461 44.274 45.100 -0.607 0.000 0.863 103 G HN 0.279 nan 8.290 nan 0.000 0.559 104 I N 2.622 122.871 120.570 -0.536 0.000 2.294 104 I HA 0.061 4.263 4.170 0.054 0.000 0.295 104 I C 1.708 177.537 176.117 -0.479 0.000 1.098 104 I CA -0.830 60.232 61.300 -0.397 0.000 1.277 104 I CB 0.142 37.997 38.000 -0.242 0.000 1.434 104 I HN 0.709 nan 8.210 nan 0.000 0.498 105 C N 4.892 123.884 119.300 -0.512 0.000 2.495 105 C HA 0.304 4.796 4.460 0.054 0.000 0.275 105 C C 1.084 176.011 174.990 -0.105 0.000 1.392 105 C CA -0.026 58.787 59.018 -0.341 0.000 1.766 105 C CB -0.532 27.095 27.740 -0.188 0.000 1.933 105 C HN 0.731 nan 8.230 nan 0.000 0.519 106 R N -0.413 120.029 120.500 -0.096 0.000 2.594 106 R HA 0.707 5.080 4.340 0.054 0.000 0.265 106 R C -1.782 174.483 176.300 -0.059 0.000 1.070 106 R CA -0.463 55.613 56.100 -0.040 0.000 0.909 106 R CB 1.043 31.345 30.300 0.003 0.000 1.243 106 R HN 0.413 nan 8.270 nan 0.000 0.455 107 I N 3.071 123.616 120.570 -0.041 0.000 2.439 107 I HA 0.417 4.619 4.170 0.054 0.000 0.283 107 I C -0.616 175.471 176.117 -0.050 0.000 1.023 107 I CA -0.649 60.618 61.300 -0.056 0.000 1.100 107 I CB 1.632 39.608 38.000 -0.040 0.000 1.238 107 I HN 0.489 nan 8.210 nan 0.000 0.445 108 C N 4.152 123.411 119.300 -0.067 0.000 2.401 108 C HA 0.450 4.942 4.460 0.054 0.000 0.356 108 C C 0.446 175.394 174.990 -0.069 0.000 1.192 108 C CA -0.839 58.142 59.018 -0.061 0.000 2.028 108 C CB 1.623 29.331 27.740 -0.054 0.000 2.344 108 C HN 0.583 nan 8.230 nan 0.000 0.525 109 K N 0.940 121.302 120.400 -0.064 0.000 2.412 109 K HA 0.112 4.464 4.320 0.054 0.000 0.281 109 K C -0.892 175.743 176.600 0.058 0.000 1.027 109 K CA 0.481 56.738 56.287 -0.050 0.000 0.989 109 K CB -0.063 32.397 32.500 -0.067 0.000 0.935 109 K HN 0.763 nan 8.250 nan 0.000 0.475 110 Y N 4.679 124.922 120.300 -0.095 0.000 2.748 110 Y HA 0.356 4.937 4.550 0.052 0.000 0.359 110 Y C 0.414 176.280 175.900 -0.057 0.000 1.030 110 Y CA -0.046 58.011 58.100 -0.073 0.000 1.169 110 Y CB 0.193 38.600 38.460 -0.088 0.000 1.127 110 Y HN 0.919 nan 8.280 nan 0.000 0.644 111 G N 3.557 112.427 108.800 0.117 0.000 2.542 111 G HA2 -0.340 3.652 3.960 0.054 0.000 0.235 111 G HA3 -0.340 3.652 3.960 0.054 0.000 0.235 111 G C -0.236 174.651 174.900 -0.022 0.000 1.286 111 G CA 0.287 45.381 45.100 -0.009 0.000 0.904 111 G HN 0.652 nan 8.290 nan 0.000 0.577 112 D N -0.202 120.175 120.400 -0.040 0.000 2.469 112 D HA 0.218 4.891 4.640 0.054 0.000 0.213 112 D C 1.070 177.355 176.300 -0.025 0.000 1.135 112 D CA 1.107 55.094 54.000 -0.021 0.000 0.834 112 D CB 0.317 41.117 40.800 0.001 0.000 1.009 112 D HN 0.597 nan 8.370 nan 0.000 0.507 113 D N -0.164 120.201 120.400 -0.057 0.000 2.500 113 D HA 0.108 4.780 4.640 0.054 0.000 0.217 113 D C 0.305 176.563 176.300 -0.071 0.000 1.159 113 D CA -0.026 53.945 54.000 -0.048 0.000 0.828 113 D CB 0.770 41.537 40.800 -0.055 0.000 1.039 113 D HN 0.000 nan 8.370 nan 0.000 0.512 114 K N -0.124 120.215 120.400 -0.102 0.000 2.439 114 K HA 0.705 5.058 4.320 0.054 0.000 0.260 114 K C -0.927 175.650 176.600 -0.038 0.000 1.032 114 K CA -0.823 55.403 56.287 -0.102 0.000 0.882 114 K CB 2.701 35.075 32.500 -0.211 0.000 1.420 114 K HN -0.124 nan 8.250 nan 0.000 0.455 115 L N 1.194 122.395 121.223 -0.037 0.000 2.415 115 L HA 0.637 5.010 4.340 0.054 0.000 0.256 115 L C -1.260 175.595 176.870 -0.025 0.000 1.010 115 L CA -1.065 53.742 54.840 -0.055 0.000 0.826 115 L CB 2.321 44.265 42.059 -0.193 0.000 1.405 115 L HN 0.596 nan 8.230 nan 0.000 0.410 116 I N 1.121 121.646 120.570 -0.074 0.000 2.534 116 I HA 0.719 4.921 4.170 0.054 0.000 0.288 116 I C -0.950 175.083 176.117 -0.140 0.000 1.077 116 I CA -0.227 60.995 61.300 -0.129 0.000 1.051 116 I CB 1.785 39.639 38.000 -0.244 0.000 1.234 116 I HN 0.694 nan 8.210 nan 0.000 0.425 117 A N 5.703 128.437 122.820 -0.143 0.000 2.320 117 A HA 0.966 5.318 4.320 0.054 0.000 0.334 117 A C -0.873 176.634 177.584 -0.129 0.000 1.147 117 A CA -0.341 51.620 52.037 -0.127 0.000 0.820 117 A CB 1.536 20.462 19.000 -0.124 0.000 1.218 117 A HN 0.938 nan 8.150 nan 0.000 0.482 118 A N 0.789 123.541 122.820 -0.114 0.000 2.401 118 A HA 0.815 5.167 4.320 0.054 0.000 0.310 118 A C -0.017 177.501 177.584 -0.110 0.000 1.075 118 A CA 0.044 52.022 52.037 -0.098 0.000 0.746 118 A CB 1.246 20.206 19.000 -0.066 0.000 1.277 118 A HN 1.928 nan 8.150 nan 0.000 0.425 119 S N 0.396 116.047 115.700 -0.081 0.000 2.607 119 S HA 0.529 5.031 4.470 0.054 0.000 0.303 119 S C 0.192 174.830 174.600 0.063 0.000 1.086 119 S CA -0.638 57.502 58.200 -0.099 0.000 0.995 119 S CB 0.710 63.865 63.200 -0.075 0.000 1.084 119 S HN 0.713 nan 8.310 nan 0.000 0.507 120 W N 1.791 123.122 121.300 0.052 0.000 2.350 120 W HA -0.047 4.645 4.660 0.053 0.000 0.289 120 W C 1.119 177.674 176.519 0.060 0.000 1.215 120 W CA 1.590 58.995 57.345 0.099 0.000 1.236 120 W CB -0.962 28.574 29.460 0.127 0.000 1.130 120 W HN 0.924 nan 8.180 nan 0.000 0.541 121 D N -1.252 119.299 120.400 0.251 0.000 2.323 121 D HA 0.171 4.843 4.640 0.054 0.000 0.239 121 D C 1.707 178.051 176.300 0.073 0.000 1.129 121 D CA 0.744 54.827 54.000 0.140 0.000 0.865 121 D CB -0.620 40.242 40.800 0.104 0.000 0.913 121 D HN 0.183 nan 8.370 nan 0.000 0.517 122 G N -0.142 108.698 108.800 0.068 0.000 2.157 122 G HA2 -0.257 3.736 3.960 0.054 0.000 0.248 122 G HA3 -0.257 3.736 3.960 0.054 0.000 0.248 122 G C -0.018 174.875 174.900 -0.012 0.000 0.979 122 G CA 0.095 45.208 45.100 0.021 0.000 0.650 122 G HN 0.422 nan 8.290 nan 0.000 0.529 123 L N 0.681 121.891 121.223 -0.021 0.000 2.326 123 L HA 0.616 4.988 4.340 0.054 0.000 0.278 123 L C 0.539 177.352 176.870 -0.094 0.000 1.092 123 L CA -0.635 54.170 54.840 -0.058 0.000 0.810 123 L CB 1.234 43.262 42.059 -0.052 0.000 1.153 123 L HN 0.080 nan 8.230 nan 0.000 0.439 124 I N 3.464 123.952 120.570 -0.137 0.000 2.411 124 I HA 0.279 4.481 4.170 0.054 0.000 0.284 124 I C -0.468 175.541 176.117 -0.180 0.000 1.012 124 I CA -0.389 60.800 61.300 -0.185 0.000 1.119 124 I CB 1.492 39.321 38.000 -0.286 0.000 1.261 124 I HN 0.613 nan 8.210 nan 0.000 0.448 125 E N 5.306 125.409 120.200 -0.162 0.000 2.212 125 E HA 0.562 4.944 4.350 0.054 0.000 0.268 125 E C -1.127 175.380 176.600 -0.154 0.000 0.902 125 E CA -0.882 55.426 56.400 -0.154 0.000 0.779 125 E CB 3.321 32.941 29.700 -0.134 0.000 1.172 125 E HN 0.197 nan 8.360 nan 0.000 0.409 126 V N 3.348 123.177 119.914 -0.142 0.000 2.539 126 V HA 0.333 4.485 4.120 0.054 0.000 0.292 126 V C -0.098 175.915 176.094 -0.135 0.000 1.045 126 V CA -0.519 61.729 62.300 -0.088 0.000 0.945 126 V CB 1.169 32.995 31.823 0.005 0.000 0.993 126 V HN 0.567 nan 8.190 nan 0.000 0.464 127 I N 3.841 124.329 120.570 -0.136 0.000 2.371 127 I HA 0.357 4.559 4.170 0.054 0.000 0.282 127 I C -0.674 175.350 176.117 -0.156 0.000 1.031 127 I CA -0.092 61.077 61.300 -0.220 0.000 1.180 127 I CB 1.195 38.934 38.000 -0.435 0.000 1.336 127 I HN 0.498 nan 8.210 nan 0.000 0.467 128 D N 8.813 129.163 120.400 -0.083 0.000 2.446 128 D HA 0.308 4.981 4.640 0.054 0.000 0.251 128 D C -2.007 174.326 176.300 0.054 0.000 1.137 128 D CA -2.057 51.932 54.000 -0.019 0.000 0.890 128 D CB 2.199 43.010 40.800 0.017 0.000 1.071 128 D HN 0.125 nan 8.370 nan 0.000 0.528 129 P HA -0.079 nan 4.420 nan 0.000 0.214 129 P C 0.956 178.301 177.300 0.076 0.000 1.162 129 P CA 0.942 64.101 63.100 0.099 0.000 0.874 129 P CB 0.062 31.844 31.700 0.136 0.000 0.784 130 R N -0.927 119.603 120.500 0.049 0.000 2.362 130 R HA 0.104 4.476 4.340 0.054 0.000 0.204 130 R C 0.505 176.819 176.300 0.024 0.000 1.088 130 R CA 0.774 56.891 56.100 0.029 0.000 1.121 130 R CB -0.882 29.427 30.300 0.015 0.000 0.954 130 R HN 0.162 nan 8.270 nan 0.000 0.478 131 N N -1.565 117.166 118.700 0.052 0.000 1.938 131 N HA 0.032 4.804 4.740 0.054 0.000 0.225 131 N C -0.733 174.805 175.510 0.047 0.000 1.400 131 N CA 0.084 53.161 53.050 0.045 0.000 0.772 131 N CB 0.667 39.203 38.487 0.082 0.000 1.124 131 N HN 0.185 nan 8.380 nan 0.000 0.513 132 Y N -0.285 120.010 120.300 -0.008 0.000 2.772 132 Y HA 0.253 4.835 4.550 0.054 0.000 0.287 132 Y C 1.426 177.331 175.900 0.008 0.000 0.985 132 Y CA 0.613 58.711 58.100 -0.004 0.000 1.207 132 Y CB 0.781 39.234 38.460 -0.011 0.000 1.425 132 Y HN 0.075 nan 8.280 nan 0.000 0.587 133 G N 1.127 110.006 108.800 0.131 0.000 2.602 133 G HA2 -0.361 3.631 3.960 0.054 0.000 0.310 133 G HA3 -0.361 3.631 3.960 0.054 0.000 0.310 133 G C 0.051 175.037 174.900 0.144 0.000 1.183 133 G CA 0.783 45.947 45.100 0.106 0.000 0.979 133 G HN 0.217 nan 8.290 nan 0.000 0.545 134 D N 2.487 122.963 120.400 0.126 0.000 2.894 134 D HA 0.491 5.163 4.640 0.054 0.000 0.248 134 D C 0.597 176.973 176.300 0.127 0.000 1.291 134 D CA 0.853 54.931 54.000 0.131 0.000 0.840 134 D CB 0.113 40.970 40.800 0.095 0.000 1.044 134 D HN 0.807 nan 8.370 nan 0.000 0.484 135 G N 0.508 109.410 108.800 0.169 0.000 2.730 135 G HA2 0.458 4.450 3.960 0.054 0.000 0.291 135 G HA3 0.458 4.450 3.960 0.054 0.000 0.291 135 G C 0.194 175.118 174.900 0.039 0.000 1.456 135 G CA -0.667 44.532 45.100 0.164 0.000 0.996 135 G HN 0.087 nan 8.290 nan 0.000 0.528 136 V N 1.253 121.138 119.914 -0.049 0.000 2.924 136 V HA 0.688 4.841 4.120 0.054 0.000 0.305 136 V C 0.057 175.989 176.094 -0.269 0.000 1.073 136 V CA -0.806 61.401 62.300 -0.155 0.000 1.098 136 V CB 1.474 33.227 31.823 -0.117 0.000 1.000 136 V HN 0.614 nan 8.190 nan 0.000 0.484 137 I N 3.828 124.185 120.570 -0.355 0.000 2.411 137 I HA 0.793 4.996 4.170 0.054 0.000 0.284 137 I C 0.522 176.503 176.117 -0.227 0.000 1.012 137 I CA -0.588 60.477 61.300 -0.392 0.000 1.119 137 I CB 0.565 38.162 38.000 -0.672 0.000 1.261 137 I HN 1.181 nan 8.210 nan 0.000 0.448 138 A N 4.949 127.671 122.820 -0.163 0.000 2.504 138 A HA 0.415 4.768 4.320 0.054 0.000 0.242 138 A C 0.619 178.126 177.584 -0.127 0.000 1.100 138 A CA 0.622 52.583 52.037 -0.128 0.000 0.786 138 A CB 0.384 19.328 19.000 -0.093 0.000 1.050 138 A HN 0.866 nan 8.150 nan 0.000 0.512 139 V N -0.603 119.232 119.914 -0.131 0.000 3.273 139 V HA 0.184 4.336 4.120 0.054 0.000 0.208 139 V C -0.044 175.964 176.094 -0.142 0.000 1.464 139 V CA 0.750 62.971 62.300 -0.133 0.000 1.270 139 V CB 0.269 31.992 31.823 -0.165 0.000 1.161 139 V HN 0.787 nan 8.190 nan 0.000 0.512 140 K N 1.745 122.036 120.400 -0.183 0.000 2.469 140 K HA 0.536 4.888 4.320 0.054 0.000 0.254 140 K C -1.351 175.179 176.600 -0.117 0.000 0.939 140 K CA -0.386 55.796 56.287 -0.174 0.000 0.812 140 K CB 2.138 34.415 32.500 -0.372 0.000 1.301 140 K HN 0.144 nan 8.250 nan 0.000 0.433 141 N N 3.264 121.929 118.700 -0.058 0.000 2.607 141 N HA 0.185 4.957 4.740 0.054 0.000 0.271 141 N C 0.236 175.743 175.510 -0.004 0.000 1.142 141 N CA -0.223 52.806 53.050 -0.034 0.000 0.810 141 N CB 0.680 39.151 38.487 -0.026 0.000 1.306 141 N HN 0.532 nan 8.380 nan 0.000 0.536 142 L N 1.264 122.490 121.223 0.006 0.000 2.642 142 L HA 0.002 4.374 4.340 0.054 0.000 0.236 142 L C 0.304 177.179 176.870 0.009 0.000 1.169 142 L CA 0.637 55.494 54.840 0.028 0.000 0.851 142 L CB -0.220 41.858 42.059 0.031 0.000 0.968 142 L HN 0.345 nan 8.230 nan 0.000 0.453 143 N N -0.900 117.802 118.700 0.003 0.000 2.553 143 N HA 0.052 4.824 4.740 0.054 0.000 0.298 143 N C 0.899 176.409 175.510 -0.000 0.000 1.596 143 N CA 0.160 53.211 53.050 0.001 0.000 0.910 143 N CB 0.970 39.459 38.487 0.004 0.000 1.336 143 N HN 0.118 nan 8.380 nan 0.000 0.497 144 S N -0.923 114.776 115.700 -0.000 0.000 2.671 144 S HA 0.198 4.701 4.470 0.054 0.000 0.220 144 S C 0.619 175.217 174.600 -0.003 0.000 0.951 144 S CA -0.151 58.048 58.200 -0.002 0.000 0.932 144 S CB 0.043 63.243 63.200 -0.001 0.000 0.777 144 S HN 0.106 nan 8.310 nan 0.000 0.508 145 N N 2.927 121.625 118.700 -0.004 0.000 2.517 145 N HA 0.220 4.992 4.740 0.054 0.000 0.285 145 N C -0.788 174.718 175.510 -0.006 0.000 1.528 145 N CA -0.105 52.941 53.050 -0.006 0.000 0.892 145 N CB 0.537 39.018 38.487 -0.010 0.000 1.356 145 N HN 0.735 nan 8.380 nan 0.000 0.495 146 N N -1.510 117.188 118.700 -0.003 0.000 3.514 146 N HA -0.033 4.739 4.740 0.054 0.000 0.268 146 N C -0.251 175.259 175.510 0.000 0.000 1.391 146 N CA -0.352 52.697 53.050 -0.002 0.000 0.821 146 N CB 0.410 38.895 38.487 -0.003 0.000 1.563 146 N HN -0.128 nan 8.380 nan 0.000 0.426 147 T N -3.909 110.646 114.554 0.002 0.000 3.040 147 T HA 0.266 4.648 4.350 0.054 0.000 0.266 147 T C 0.344 175.047 174.700 0.006 0.000 1.005 147 T CA 0.221 62.324 62.100 0.004 0.000 0.906 147 T CB 0.455 69.325 68.868 0.003 0.000 1.082 147 T HN 0.447 nan 8.240 nan 0.000 0.531 148 K N 1.541 121.945 120.400 0.006 0.000 2.316 148 K HA 0.509 4.861 4.320 0.054 0.000 0.234 148 K C 1.690 178.297 176.600 0.012 0.000 1.054 148 K CA -0.185 56.108 56.287 0.009 0.000 0.879 148 K CB 1.965 34.469 32.500 0.007 0.000 1.252 148 K HN -0.047 nan 8.250 nan 0.000 0.471 149 V N -0.661 119.264 119.914 0.018 0.000 2.343 149 V HA -0.185 3.967 4.120 0.054 0.000 0.247 149 V C 1.476 177.577 176.094 0.012 0.000 1.051 149 V CA 1.372 63.686 62.300 0.024 0.000 1.036 149 V CB -0.477 31.369 31.823 0.037 0.000 0.654 149 V HN 0.840 nan 8.190 nan 0.000 0.451 150 K N 0.659 121.062 120.400 0.005 0.000 8.153 150 K HA -0.339 4.014 4.320 0.054 0.000 0.389 150 K C 0.524 177.112 176.600 -0.019 0.000 0.556 150 K CA 2.591 58.875 56.287 -0.006 0.000 1.356 150 K CB -1.731 30.764 32.500 -0.008 0.000 0.798 150 K HN 0.785 nan 8.250 nan 0.000 1.027 151 N N 2.060 120.744 118.700 -0.026 0.000 2.455 151 N HA 0.173 4.945 4.740 0.054 0.000 0.280 151 N C -0.363 175.114 175.510 -0.056 0.000 1.055 151 N CA -0.204 52.814 53.050 -0.054 0.000 0.961 151 N CB 1.087 39.546 38.487 -0.047 0.000 1.121 151 N HN 0.184 nan 8.380 nan 0.000 0.476 152 K N 1.675 121.997 120.400 -0.131 0.000 2.306 152 K HA 0.589 4.941 4.320 0.054 0.000 0.236 152 K C -0.736 175.731 176.600 -0.222 0.000 1.013 152 K CA -0.732 55.484 56.287 -0.118 0.000 0.857 152 K CB 2.018 34.457 32.500 -0.103 0.000 1.214 152 K HN 0.333 nan 8.250 nan 0.000 0.449 153 I N 2.111 122.664 120.570 -0.029 0.000 2.410 153 I HA 0.231 4.433 4.170 0.054 0.000 0.286 153 I C 0.040 176.353 176.117 0.326 0.000 1.009 153 I CA -0.361 60.952 61.300 0.022 0.000 1.111 153 I CB 0.956 39.003 38.000 0.079 0.000 1.262 153 I HN 0.642 nan 8.210 nan 0.000 0.443 154 F N 2.456 122.519 119.950 0.189 0.000 2.559 154 F HA 0.126 4.685 4.527 0.053 0.000 0.286 154 F C 1.264 177.187 175.800 0.206 0.000 1.108 154 F CA 0.086 58.225 58.000 0.232 0.000 1.436 154 F CB 0.904 39.980 39.000 0.126 0.000 1.130 154 F HN 0.443 nan 8.300 nan 0.000 0.584 155 T N -0.078 114.658 114.554 0.303 0.000 2.792 155 T HA 0.568 4.950 4.350 0.054 0.000 0.303 155 T C -1.543 173.223 174.700 0.110 0.000 1.310 155 T CA -0.543 61.674 62.100 0.194 0.000 1.007 155 T CB 2.143 71.119 68.868 0.180 0.000 1.335 155 T HN 0.093 nan 8.240 nan 0.000 0.504 156 M N 2.341 121.988 119.600 0.078 0.000 2.562 156 M HA 0.633 5.145 4.480 0.054 0.000 0.281 156 M C -2.465 173.857 176.300 0.037 0.000 1.195 156 M CA -0.468 54.856 55.300 0.040 0.000 0.888 156 M CB 2.225 34.832 32.600 0.012 0.000 1.731 156 M HN 0.742 nan 8.290 nan 0.000 0.493 157 D N 0.883 121.299 120.400 0.026 0.000 2.609 157 D HA 0.783 5.456 4.640 0.054 0.000 0.239 157 D C -1.665 174.643 176.300 0.013 0.000 1.229 157 D CA 0.335 54.355 54.000 0.033 0.000 0.808 157 D CB 2.523 43.363 40.800 0.067 0.000 1.448 157 D HN 0.842 nan 8.370 nan 0.000 0.433 158 T N -0.473 114.088 114.554 0.012 0.000 2.841 158 T HA 0.826 5.208 4.350 0.054 0.000 0.296 158 T C -0.822 173.888 174.700 0.016 0.000 1.166 158 T CA -0.848 61.252 62.100 -0.001 0.000 1.007 158 T CB 1.769 70.617 68.868 -0.033 0.000 1.253 158 T HN 0.619 nan 8.240 nan 0.000 0.511 159 N N -1.289 117.421 118.700 0.016 0.000 3.277 159 N HA 0.322 5.095 4.740 0.054 0.000 0.278 159 N C 1.134 176.666 175.510 0.036 0.000 1.544 159 N CA -0.202 52.862 53.050 0.024 0.000 0.869 159 N CB 0.467 38.959 38.487 0.009 0.000 1.584 159 N HN 0.693 nan 8.380 nan 0.000 0.564 160 S N -0.384 115.337 115.700 0.035 0.000 2.389 160 S HA -0.264 4.238 4.470 0.054 0.000 0.231 160 S C 1.188 175.821 174.600 0.055 0.000 1.052 160 S CA 2.090 60.317 58.200 0.045 0.000 1.053 160 S CB -0.968 62.250 63.200 0.030 0.000 0.886 160 S HN 1.068 nan 8.310 nan 0.000 0.456 161 S N -0.712 115.010 115.700 0.036 0.000 2.780 161 S HA 0.541 5.043 4.470 0.054 0.000 0.248 161 S C 0.087 174.713 174.600 0.042 0.000 1.036 161 S CA -0.824 57.401 58.200 0.043 0.000 1.061 161 S CB 0.308 63.522 63.200 0.024 0.000 1.037 161 S HN 0.463 nan 8.310 nan 0.000 0.584 162 R N 0.200 120.717 120.500 0.027 0.000 2.643 162 R HA 0.687 5.059 4.340 0.054 0.000 0.269 162 R C -2.308 174.014 176.300 0.035 0.000 1.037 162 R CA -0.667 55.455 56.100 0.036 0.000 0.894 162 R CB 1.779 32.050 30.300 -0.048 0.000 1.238 162 R HN 0.346 nan 8.270 nan 0.000 0.459 163 L N 4.558 125.838 121.223 0.095 0.000 2.386 163 L HA 0.711 5.084 4.340 0.054 0.000 0.271 163 L C -1.395 175.580 176.870 0.174 0.000 0.993 163 L CA -0.752 54.130 54.840 0.070 0.000 0.819 163 L CB 1.660 43.714 42.059 -0.009 0.000 1.294 163 L HN 0.746 nan 8.230 nan 0.000 0.414 164 I N 5.365 125.995 120.570 0.100 0.000 2.619 164 I HA 0.581 4.783 4.170 0.054 0.000 0.292 164 I C -1.280 174.869 176.117 0.053 0.000 1.100 164 I CA -0.722 60.639 61.300 0.102 0.000 1.043 164 I CB 2.196 40.182 38.000 -0.024 0.000 1.239 164 I HN 0.491 nan 8.210 nan 0.000 0.420 165 V N 3.480 123.432 119.914 0.064 0.000 2.628 165 V HA 0.910 5.062 4.120 0.054 0.000 0.306 165 V C 0.077 176.163 176.094 -0.013 0.000 1.045 165 V CA -0.394 61.926 62.300 0.033 0.000 0.905 165 V CB 1.352 33.207 31.823 0.053 0.000 0.997 165 V HN 0.817 nan 8.190 nan 0.000 0.436 166 G N 4.139 112.939 108.800 0.001 0.000 2.322 166 G HA2 0.654 4.646 3.960 0.054 0.000 0.309 166 G HA3 0.654 4.646 3.960 0.054 0.000 0.309 166 G C -0.691 174.165 174.900 -0.073 0.000 1.121 166 G CA -0.769 44.326 45.100 -0.008 0.000 0.886 166 G HN 0.790 nan 8.290 nan 0.000 0.447 167 M N 1.454 120.954 119.600 -0.167 0.000 2.792 167 M HA 0.408 4.920 4.480 0.054 0.000 0.290 167 M C 0.169 176.127 176.300 -0.570 0.000 1.155 167 M CA -1.254 53.800 55.300 -0.409 0.000 0.781 167 M CB 1.160 33.606 32.600 -0.257 0.000 1.741 167 M HN 0.568 nan 8.290 nan 0.000 0.473 168 N N 0.764 119.048 118.700 -0.693 0.000 2.424 168 N HA 0.166 4.938 4.740 0.054 0.000 0.257 168 N C -0.488 174.942 175.510 -0.133 0.000 1.250 168 N CA -0.143 52.669 53.050 -0.396 0.000 0.946 168 N CB 0.147 38.480 38.487 -0.257 0.000 1.175 168 N HN 0.755 nan 8.380 nan 0.000 0.477 169 N N -1.490 117.205 118.700 -0.009 0.000 2.850 169 N HA -0.208 4.564 4.740 0.054 0.000 0.249 169 N C -0.607 174.903 175.510 0.001 0.000 1.060 169 N CA 1.172 54.221 53.050 -0.002 0.000 0.825 169 N CB -1.764 36.705 38.487 -0.030 0.000 1.132 169 N HN 0.789 nan 8.380 nan 0.000 0.564 170 S N -0.989 114.725 115.700 0.023 0.000 3.641 170 S HA -0.270 4.232 4.470 0.054 0.000 0.346 170 S C 0.052 174.656 174.600 0.007 0.000 1.074 170 S CA 1.786 60.003 58.200 0.028 0.000 1.026 170 S CB -0.960 62.250 63.200 0.015 0.000 0.908 170 S HN 0.711 nan 8.310 nan 0.000 0.479 171 Q N -0.270 119.520 119.800 -0.018 0.000 2.451 171 Q HA 0.824 5.196 4.340 0.054 0.000 0.281 171 Q C -0.120 175.855 176.000 -0.042 0.000 1.099 171 Q CA -0.917 54.876 55.803 -0.017 0.000 0.806 171 Q CB 2.073 30.794 28.738 -0.028 0.000 1.419 171 Q HN 0.434 nan 8.270 nan 0.000 0.427 172 V N -1.831 118.061 119.914 -0.037 0.000 2.994 172 V HA 0.689 4.841 4.120 0.054 0.000 0.318 172 V C -0.855 175.203 176.094 -0.060 0.000 1.085 172 V CA -0.766 61.482 62.300 -0.086 0.000 0.998 172 V CB 1.691 33.366 31.823 -0.246 0.000 1.063 172 V HN 0.965 nan 8.190 nan 0.000 0.447 173 Q N 2.303 122.073 119.800 -0.049 0.000 2.268 173 Q HA 0.476 4.848 4.340 0.054 0.000 0.266 173 Q C -1.943 174.041 176.000 -0.027 0.000 1.006 173 Q CA -0.695 55.028 55.803 -0.133 0.000 0.824 173 Q CB 2.379 31.034 28.738 -0.137 0.000 1.306 173 Q HN 0.984 nan 8.270 nan 0.000 0.424 174 W N 3.576 124.717 121.300 -0.266 0.000 2.844 174 W HA 0.706 5.401 4.660 0.059 0.000 0.340 174 W C -1.897 174.423 176.519 -0.332 0.000 1.093 174 W CA -0.931 56.317 57.345 -0.161 0.000 1.212 174 W CB 0.445 29.823 29.460 -0.136 0.000 1.422 174 W HN 0.456 nan 8.180 nan 0.000 0.515 175 F N 0.961 121.024 119.950 0.188 0.000 2.618 175 F HA 0.618 5.177 4.527 0.052 0.000 0.332 175 F C 0.603 176.510 175.800 0.180 0.000 1.061 175 F CA -1.618 56.432 58.000 0.083 0.000 0.974 175 F CB 1.333 40.323 39.000 -0.017 0.000 1.310 175 F HN 0.148 nan 8.300 nan 0.000 0.491 176 R N 0.788 121.481 120.500 0.322 0.000 2.500 176 R HA 0.708 5.080 4.340 0.054 0.000 0.277 176 R C -1.410 174.984 176.300 0.156 0.000 1.026 176 R CA -0.693 55.542 56.100 0.225 0.000 1.058 176 R CB 1.068 31.478 30.300 0.184 0.000 1.078 176 R HN 0.552 nan 8.270 nan 0.000 0.509 177 L N 4.307 125.604 121.223 0.123 0.000 2.362 177 L HA 0.484 4.856 4.340 0.054 0.000 0.275 177 L C -2.023 174.929 176.870 0.136 0.000 0.998 177 L CA -2.200 52.717 54.840 0.128 0.000 0.820 177 L CB 2.217 44.342 42.059 0.110 0.000 1.270 177 L HN 0.472 nan 8.230 nan 0.000 0.415 178 P HA 0.160 nan 4.420 nan 0.000 0.271 178 P C -0.376 177.017 177.300 0.156 0.000 1.218 178 P CA -0.434 62.797 63.100 0.219 0.000 0.780 178 P CB 0.931 32.726 31.700 0.159 0.000 0.901 179 L N 1.572 122.887 121.223 0.153 0.000 2.516 179 L HA -0.021 4.352 4.340 0.054 0.000 0.288 179 L C 0.475 177.394 176.870 0.081 0.000 1.246 179 L CA 0.410 55.300 54.840 0.083 0.000 0.844 179 L CB -0.210 41.858 42.059 0.016 0.000 1.106 179 L HN 0.435 nan 8.230 nan 0.000 0.509 180 C N 1.773 121.119 119.300 0.077 0.000 2.408 180 C HA 0.239 4.731 4.460 0.054 0.000 0.321 180 C C 1.175 176.197 174.990 0.053 0.000 1.245 180 C CA -0.749 58.307 59.018 0.063 0.000 1.523 180 C CB 1.171 28.950 27.740 0.065 0.000 2.178 180 C HN 0.867 nan 8.230 nan 0.000 0.488 181 E N 0.800 121.022 120.200 0.037 0.000 2.209 181 E HA -0.125 4.258 4.350 0.054 0.000 0.196 181 E C 0.434 177.053 176.600 0.031 0.000 0.993 181 E CA 1.320 57.736 56.400 0.027 0.000 0.819 181 E CB 0.008 29.720 29.700 0.020 0.000 0.745 181 E HN 0.700 nan 8.360 nan 0.000 0.477 182 D N 0.473 120.893 120.400 0.033 0.000 2.197 182 D HA -0.059 4.613 4.640 0.054 0.000 0.290 182 D C -0.042 176.277 176.300 0.032 0.000 1.145 182 D CA -0.059 53.956 54.000 0.026 0.000 1.061 182 D CB -0.097 40.716 40.800 0.022 0.000 1.151 182 D HN -0.058 nan 8.370 nan 0.000 0.504 183 D N 1.022 121.432 120.400 0.017 0.000 8.216 183 D HA -0.165 4.508 4.640 0.054 0.000 0.154 183 D C 0.351 176.662 176.300 0.019 0.000 1.349 183 D CA 0.025 54.022 54.000 -0.005 0.000 0.887 183 D CB -0.311 40.487 40.800 -0.003 0.000 1.719 183 D HN 0.368 nan 8.370 nan 0.000 0.984 184 N N 2.412 121.118 118.700 0.010 0.000 2.273 184 N HA 0.039 4.811 4.740 0.054 0.000 0.259 184 N C 1.154 176.548 175.510 -0.193 0.000 1.320 184 N CA 0.217 53.330 53.050 0.106 0.000 0.931 184 N CB -0.878 37.673 38.487 0.108 0.000 1.075 184 N HN 0.244 nan 8.380 nan 0.000 0.433 185 G N -1.716 106.840 108.800 -0.407 0.000 2.683 185 G HA2 0.335 4.327 3.960 0.054 0.000 0.260 185 G HA3 0.335 4.327 3.960 0.054 0.000 0.260 185 G C -0.512 173.924 174.900 -0.773 0.000 1.238 185 G CA 0.361 44.825 45.100 -1.061 0.000 0.934 185 G HN 0.796 nan 8.290 nan 0.000 0.534 186 T N -0.652 113.355 114.554 -0.911 0.000 3.505 186 T HA 0.353 4.735 4.350 0.054 0.000 0.308 186 T C -0.067 174.204 174.700 -0.715 0.000 0.767 186 T CA -0.690 60.923 62.100 -0.811 0.000 1.194 186 T CB -0.649 67.520 68.868 -1.166 0.000 0.997 186 T HN 0.425 nan 8.240 nan 0.000 0.504 187 I N 2.759 123.086 120.570 -0.405 0.000 2.882 187 I HA 0.538 4.740 4.170 0.054 0.000 0.286 187 I C 0.540 176.587 176.117 -0.116 0.000 1.139 187 I CA -0.240 60.918 61.300 -0.236 0.000 1.379 187 I CB 0.925 38.829 38.000 -0.160 0.000 1.410 187 I HN 0.688 nan 8.210 nan 0.000 0.594 188 E N 2.659 122.844 120.200 -0.025 0.000 2.396 188 E HA 0.172 4.555 4.350 0.054 0.000 0.280 188 E C -1.507 175.140 176.600 0.079 0.000 1.065 188 E CA -0.739 55.703 56.400 0.070 0.000 0.831 188 E CB 1.583 31.411 29.700 0.212 0.000 1.272 188 E HN 0.395 nan 8.360 nan 0.000 0.443 189 E N 1.073 121.325 120.200 0.087 0.000 2.324 189 E HA 0.040 4.422 4.350 0.054 0.000 0.271 189 E C 0.776 177.452 176.600 0.126 0.000 1.028 189 E CA 0.438 56.881 56.400 0.071 0.000 0.890 189 E CB 1.493 31.219 29.700 0.044 0.000 1.004 189 E HN 0.587 nan 8.360 nan 0.000 0.431 190 S N 2.576 118.339 115.700 0.105 0.000 2.447 190 S HA -0.065 4.437 4.470 0.054 0.000 0.233 190 S C 1.465 176.134 174.600 0.116 0.000 1.006 190 S CA 0.779 59.077 58.200 0.163 0.000 0.957 190 S CB -0.057 63.203 63.200 0.099 0.000 0.773 190 S HN 0.768 nan 8.310 nan 0.000 0.507 191 G N 0.411 109.235 108.800 0.041 0.000 2.195 191 G HA2 -0.202 3.790 3.960 0.054 0.000 0.246 191 G HA3 -0.202 3.790 3.960 0.054 0.000 0.246 191 G C -0.029 174.842 174.900 -0.048 0.000 0.984 191 G CA 0.226 45.318 45.100 -0.014 0.000 0.633 191 G HN 0.533 nan 8.290 nan 0.000 0.525 192 L N -0.032 121.168 121.223 -0.038 0.000 2.416 192 L HA 0.509 4.881 4.340 0.054 0.000 0.262 192 L C 1.759 178.560 176.870 -0.115 0.000 1.093 192 L CA -0.850 53.951 54.840 -0.066 0.000 0.801 192 L CB 0.949 42.992 42.059 -0.028 0.000 1.191 192 L HN -0.076 nan 8.230 nan 0.000 0.459 193 K N 0.550 120.839 120.400 -0.184 0.000 2.099 193 K HA 0.052 4.405 4.320 0.054 0.000 0.203 193 K C 0.036 176.253 176.600 -0.638 0.000 1.047 193 K CA 1.172 57.189 56.287 -0.450 0.000 0.963 193 K CB 0.275 32.448 32.500 -0.546 0.000 0.759 193 K HN 0.366 nan 8.250 nan 0.000 0.451 194 Y N 0.329 120.629 120.300 -0.001 0.000 3.012 194 Y HA 0.225 4.806 4.550 0.053 0.000 0.324 194 Y C 0.389 176.308 175.900 0.031 0.000 1.342 194 Y CA -0.927 57.179 58.100 0.010 0.000 1.076 194 Y CB -0.036 38.424 38.460 -0.001 0.000 1.372 194 Y HN -0.104 nan 8.280 nan 0.000 0.688 195 Q N 1.418 121.372 119.800 0.256 0.000 2.304 195 Q HA 0.098 4.470 4.340 0.054 0.000 0.301 195 Q C -0.971 175.131 176.000 0.169 0.000 1.063 195 Q CA 0.150 56.071 55.803 0.197 0.000 0.947 195 Q CB 0.184 29.009 28.738 0.146 0.000 1.201 195 Q HN 0.413 nan 8.270 nan 0.000 0.389 196 I N 4.439 125.135 120.570 0.211 0.000 2.474 196 I HA 0.062 4.264 4.170 0.054 0.000 0.287 196 I C 1.274 177.509 176.117 0.198 0.000 1.048 196 I CA 0.029 61.435 61.300 0.177 0.000 1.383 196 I CB 0.863 38.963 38.000 0.166 0.000 1.412 196 I HN 0.749 nan 8.210 nan 0.000 0.531 197 R N 1.957 122.533 120.500 0.128 0.000 2.257 197 R HA 0.202 4.574 4.340 0.054 0.000 0.195 197 R C -0.430 175.946 176.300 0.128 0.000 0.921 197 R CA 0.151 56.318 56.100 0.112 0.000 1.069 197 R CB 0.480 30.818 30.300 0.063 0.000 1.115 197 R HN 0.611 nan 8.270 nan 0.000 0.571 198 D N -0.862 119.602 120.400 0.107 0.000 2.623 198 D HA 0.295 4.967 4.640 0.054 0.000 0.241 198 D C -1.891 174.464 176.300 0.091 0.000 1.241 198 D CA -0.412 53.650 54.000 0.103 0.000 0.788 198 D CB 2.610 43.461 40.800 0.085 0.000 1.413 198 D HN -0.195 nan 8.370 nan 0.000 0.429 199 V N 0.507 120.478 119.914 0.094 0.000 2.925 199 V HA 0.956 5.109 4.120 0.054 0.000 0.311 199 V C -1.710 174.460 176.094 0.127 0.000 1.104 199 V CA -0.216 62.143 62.300 0.098 0.000 0.954 199 V CB 1.683 33.525 31.823 0.032 0.000 1.022 199 V HN 0.833 nan 8.190 nan 0.000 0.427 200 A N 6.036 128.973 122.820 0.196 0.000 2.437 200 A HA 0.774 5.126 4.320 0.054 0.000 0.293 200 A C -1.190 176.593 177.584 0.331 0.000 1.038 200 A CA -0.627 51.569 52.037 0.265 0.000 0.708 200 A CB 1.335 20.526 19.000 0.318 0.000 1.251 200 A HN 0.968 nan 8.150 nan 0.000 0.409 201 L N 2.641 123.995 121.223 0.218 0.000 2.426 201 L HA 0.231 4.603 4.340 0.054 0.000 0.271 201 L C 0.213 177.106 176.870 0.039 0.000 1.169 201 L CA -0.178 54.735 54.840 0.122 0.000 0.836 201 L CB 0.439 42.519 42.059 0.035 0.000 1.112 201 L HN 0.604 nan 8.230 nan 0.000 0.465 202 L N 3.653 124.818 121.223 -0.097 0.000 2.473 202 L HA 0.142 4.514 4.340 0.054 0.000 0.268 202 L C -1.828 174.801 176.870 -0.403 0.000 1.215 202 L CA -1.688 52.900 54.840 -0.421 0.000 0.823 202 L CB -0.127 41.822 42.059 -0.184 0.000 1.099 202 L HN 0.373 nan 8.230 nan 0.000 0.483 203 P HA -0.077 nan 4.420 nan 0.000 0.238 203 P C 0.321 177.546 177.300 -0.126 0.000 1.434 203 P CA 0.337 63.276 63.100 -0.267 0.000 1.292 203 P CB 0.032 31.597 31.700 -0.226 0.000 1.804 204 K N 2.930 123.273 120.400 -0.095 0.000 3.631 204 K HA -0.319 4.034 4.320 0.054 0.000 0.258 204 K C 1.134 177.710 176.600 -0.040 0.000 0.760 204 K CA 2.500 58.753 56.287 -0.056 0.000 1.075 204 K CB -1.270 31.213 32.500 -0.029 0.000 1.354 204 K HN 0.359 nan 8.250 nan 0.000 0.651 205 E N 0.749 120.932 120.200 -0.027 0.000 2.492 205 E HA -0.165 4.217 4.350 0.054 0.000 0.204 205 E C 1.582 178.186 176.600 0.007 0.000 1.073 205 E CA 1.344 57.738 56.400 -0.010 0.000 0.887 205 E CB -0.110 29.586 29.700 -0.007 0.000 0.813 205 E HN 0.543 nan 8.360 nan 0.000 0.562 206 Q N -0.422 119.388 119.800 0.017 0.000 2.288 206 Q HA 0.127 4.499 4.340 0.054 0.000 0.256 206 Q C -0.648 175.410 176.000 0.095 0.000 0.835 206 Q CA -0.202 55.655 55.803 0.089 0.000 0.958 206 Q CB 0.903 29.761 28.738 0.201 0.000 1.125 206 Q HN -0.022 nan 8.270 nan 0.000 0.513 207 E N 0.315 120.512 120.200 -0.006 0.000 6.621 207 E HA -0.138 4.244 4.350 0.054 0.000 0.289 207 E C 0.008 176.538 176.600 -0.117 0.000 1.257 207 E CA 1.330 57.666 56.400 -0.108 0.000 1.311 207 E CB -1.170 28.474 29.700 -0.093 0.000 0.936 207 E HN 0.476 nan 8.360 nan 0.000 0.298 208 G N 1.133 109.791 108.800 -0.237 0.000 2.334 208 G HA2 0.364 4.356 3.960 0.054 0.000 0.249 208 G HA3 0.364 4.356 3.960 0.054 0.000 0.249 208 G C -1.453 173.401 174.900 -0.077 0.000 1.327 208 G CA 0.291 45.261 45.100 -0.217 0.000 0.979 208 G HN 1.055 nan 8.290 nan 0.000 0.471 209 Y N -2.881 117.323 120.300 -0.161 0.000 2.814 209 Y HA 0.854 5.436 4.550 0.053 0.000 0.348 209 Y C -0.549 175.309 175.900 -0.070 0.000 1.245 209 Y CA -0.906 57.144 58.100 -0.083 0.000 1.086 209 Y CB 0.721 39.138 38.460 -0.073 0.000 1.373 209 Y HN 1.998 nan 8.280 nan 0.000 0.451 210 A N 0.521 123.482 122.820 0.236 0.000 2.435 210 A HA 0.925 5.278 4.320 0.054 0.000 0.304 210 A C -0.901 176.814 177.584 0.217 0.000 1.064 210 A CA -0.226 51.873 52.037 0.102 0.000 0.727 210 A CB 0.957 20.039 19.000 0.136 0.000 1.284 210 A HN 1.847 nan 8.150 nan 0.000 0.415 211 C N 0.364 119.719 119.300 0.090 0.000 3.086 211 C HA 0.931 5.423 4.460 0.054 0.000 0.311 211 C C -0.158 174.814 174.990 -0.029 0.000 1.260 211 C CA -0.361 58.707 59.018 0.083 0.000 1.426 211 C CB 0.993 28.826 27.740 0.154 0.000 1.826 211 C HN 1.427 nan 8.230 nan 0.000 0.474 212 S N 1.353 117.045 115.700 -0.013 0.000 2.568 212 S HA 0.914 5.416 4.470 0.054 0.000 0.302 212 S C -0.256 174.344 174.600 0.001 0.000 1.082 212 S CA 0.005 58.176 58.200 -0.048 0.000 1.009 212 S CB 1.537 64.713 63.200 -0.039 0.000 1.069 212 S HN 1.924 nan 8.310 nan 0.000 0.500 213 S N 0.655 116.351 115.700 -0.007 0.000 2.766 213 S HA 0.528 5.030 4.470 0.054 0.000 0.307 213 S C 0.966 175.591 174.600 0.042 0.000 1.121 213 S CA -0.662 57.563 58.200 0.041 0.000 0.980 213 S CB 0.034 63.271 63.200 0.061 0.000 1.159 213 S HN 0.984 nan 8.310 nan 0.000 0.546 214 I N -1.136 119.468 120.570 0.056 0.000 2.928 214 I HA 0.179 4.381 4.170 0.054 0.000 0.266 214 I C 0.491 176.612 176.117 0.007 0.000 1.234 214 I CA 0.429 61.738 61.300 0.016 0.000 1.483 214 I CB -0.615 37.375 38.000 -0.017 0.000 1.097 214 I HN 0.674 nan 8.210 nan 0.000 0.455 215 D N 1.371 121.797 120.400 0.044 0.000 2.483 215 D HA 0.214 4.886 4.640 0.054 0.000 0.281 215 D C 0.935 177.266 176.300 0.051 0.000 1.174 215 D CA -0.391 53.627 54.000 0.030 0.000 0.938 215 D CB 0.282 41.098 40.800 0.028 0.000 1.002 215 D HN 0.329 nan 8.370 nan 0.000 0.501 216 G N 2.526 111.369 108.800 0.073 0.000 2.424 216 G HA2 -0.325 3.668 3.960 0.054 0.000 0.290 216 G HA3 -0.325 3.668 3.960 0.054 0.000 0.290 216 G C 0.116 175.022 174.900 0.011 0.000 0.912 216 G CA 0.805 45.968 45.100 0.106 0.000 1.142 216 G HN 0.754 nan 8.290 nan 0.000 0.501 217 R N -1.069 119.390 120.500 -0.068 0.000 2.651 217 R HA 0.618 4.990 4.340 0.054 0.000 0.278 217 R C -1.350 174.730 176.300 -0.367 0.000 1.010 217 R CA -0.805 55.162 56.100 -0.222 0.000 0.896 217 R CB 1.982 32.202 30.300 -0.133 0.000 1.211 217 R HN 0.137 nan 8.270 nan 0.000 0.456 218 V N 2.719 122.185 119.914 -0.747 0.000 2.531 218 V HA 0.715 4.868 4.120 0.054 0.000 0.301 218 V C -0.572 175.078 176.094 -0.739 0.000 1.034 218 V CA -0.647 61.176 62.300 -0.795 0.000 0.865 218 V CB 1.600 32.712 31.823 -1.184 0.000 0.995 218 V HN 0.922 nan 8.190 nan 0.000 0.424 219 A N 4.768 127.332 122.820 -0.427 0.000 2.337 219 A HA 0.945 5.297 4.320 0.054 0.000 0.329 219 A C -0.904 176.421 177.584 -0.432 0.000 1.146 219 A CA -0.542 51.263 52.037 -0.387 0.000 0.800 219 A CB 1.682 20.550 19.000 -0.219 0.000 1.220 219 A HN 0.681 nan 8.150 nan 0.000 0.472 220 V N 1.218 120.741 119.914 -0.651 0.000 2.823 220 V HA 0.625 4.777 4.120 0.054 0.000 0.312 220 V C -0.305 175.350 176.094 -0.732 0.000 1.072 220 V CA -0.566 61.287 62.300 -0.745 0.000 0.937 220 V CB 1.906 33.160 31.823 -0.948 0.000 1.013 220 V HN 0.989 nan 8.190 nan 0.000 0.430 221 E N 1.995 121.695 120.200 -0.834 0.000 2.278 221 E HA 0.586 4.969 4.350 0.054 0.000 0.272 221 E C -2.105 174.225 176.600 -0.450 0.000 0.890 221 E CA -0.463 55.600 56.400 -0.562 0.000 0.770 221 E CB 1.731 31.133 29.700 -0.497 0.000 1.212 221 E HN 0.500 nan 8.360 nan 0.000 0.415 222 F N 3.299 123.308 119.950 0.098 0.000 2.469 222 F HA 0.516 5.072 4.527 0.049 0.000 0.332 222 F C -0.286 175.671 175.800 0.262 0.000 1.103 222 F CA -0.538 57.570 58.000 0.181 0.000 0.979 222 F CB 1.095 40.169 39.000 0.124 0.000 1.137 222 F HN 0.346 nan 8.300 nan 0.000 0.463 223 F N 1.354 121.392 119.950 0.148 0.000 2.470 223 F HA 0.385 4.943 4.527 0.052 0.000 0.329 223 F C 0.555 176.399 175.800 0.072 0.000 1.072 223 F CA -0.550 57.496 58.000 0.077 0.000 0.989 223 F CB 1.563 40.571 39.000 0.014 0.000 1.193 223 F HN 0.455 nan 8.300 nan 0.000 0.481 224 D N 0.805 121.317 120.400 0.187 0.000 2.594 224 D HA 0.104 4.776 4.640 0.054 0.000 0.256 224 D C -0.610 175.745 176.300 0.091 0.000 1.393 224 D CA 0.064 54.130 54.000 0.110 0.000 0.797 224 D CB 0.071 40.904 40.800 0.054 0.000 1.110 224 D HN 0.681 nan 8.370 nan 0.000 0.495 233 S N 1.018 116.615 115.700 -0.171 0.000 2.582 233 S HA 0.509 5.011 4.470 0.054 0.000 0.296 233 S C -1.588 172.942 174.600 -0.116 0.000 1.118 233 S CA -0.861 57.162 58.200 -0.295 0.000 0.947 233 S CB 1.086 63.821 63.200 -0.775 0.000 1.131 233 S HN 0.320 nan 8.310 nan 0.000 0.453 234 K N 1.853 122.276 120.400 0.038 0.000 2.110 234 K HA 0.662 5.015 4.320 0.054 0.000 0.263 234 K C -0.202 176.495 176.600 0.162 0.000 0.975 234 K CA -0.825 55.549 56.287 0.145 0.000 0.895 234 K CB 1.540 34.202 32.500 0.271 0.000 1.060 234 K HN 0.669 nan 8.250 nan 0.000 0.448 235 R N 2.595 123.189 120.500 0.156 0.000 2.673 235 R HA 0.487 4.859 4.340 0.054 0.000 0.281 235 R C -1.748 174.696 176.300 0.239 0.000 0.991 235 R CA -0.631 55.521 56.100 0.087 0.000 0.896 235 R CB 1.076 31.374 30.300 -0.003 0.000 1.201 235 R HN 0.643 nan 8.270 nan 0.000 0.457 236 F N 0.463 120.419 119.950 0.011 0.000 2.703 236 F HA 0.829 5.385 4.527 0.049 0.000 0.308 236 F C -2.058 173.777 175.800 0.059 0.000 1.126 236 F CA -0.717 57.317 58.000 0.057 0.000 0.959 236 F CB 1.329 40.398 39.000 0.115 0.000 1.297 236 F HN 0.651 nan 8.300 nan 0.000 0.441 237 A N 2.138 125.058 122.820 0.165 0.000 2.527 237 A HA 0.957 5.310 4.320 0.054 0.000 0.293 237 A C -1.867 175.866 177.584 0.248 0.000 1.117 237 A CA -0.644 51.391 52.037 -0.003 0.000 0.723 237 A CB 1.662 20.600 19.000 -0.104 0.000 1.313 237 A HN 1.570 nan 8.150 nan 0.000 0.411 238 F N -1.119 118.790 119.950 -0.069 0.000 2.654 238 F HA 0.764 5.324 4.527 0.055 0.000 0.308 238 F C -0.377 175.364 175.800 -0.099 0.000 1.108 238 F CA -1.095 56.876 58.000 -0.048 0.000 0.957 238 F CB 1.236 40.203 39.000 -0.054 0.000 1.309 238 F HN 0.576 nan 8.300 nan 0.000 0.446 239 R N 0.837 121.390 120.500 0.088 0.000 2.459 239 R HA 0.572 4.944 4.340 0.054 0.000 0.281 239 R C -0.255 176.114 176.300 0.116 0.000 1.050 239 R CA -0.023 56.095 56.100 0.030 0.000 1.055 239 R CB 1.344 31.692 30.300 0.081 0.000 1.045 239 R HN 1.133 nan 8.270 nan 0.000 0.495 240 C N -2.062 117.285 119.300 0.078 0.000 4.061 240 C HA 0.257 4.750 4.460 0.054 0.000 0.568 240 C C 0.668 175.684 174.990 0.043 0.000 1.261 240 C CA -0.459 58.662 59.018 0.170 0.000 2.569 240 C CB 0.130 27.920 27.740 0.083 0.000 3.702 240 C HN 0.740 nan 8.230 nan 0.000 0.477 241 H N 1.785 120.978 119.070 0.205 0.000 2.375 241 H HA 0.514 5.102 4.556 0.052 0.000 0.230 241 H C -0.172 175.331 175.328 0.292 0.000 1.511 241 H CA 0.160 56.346 56.048 0.229 0.000 1.215 241 H CB 0.395 30.276 29.762 0.199 0.000 1.580 241 H HN 0.371 nan 8.280 nan 0.000 0.537 242 R N 0.663 121.322 120.500 0.265 0.000 2.700 242 R HA 0.508 4.881 4.340 0.054 0.000 0.253 242 R C -1.021 175.431 176.300 0.253 0.000 1.091 242 R CA -0.816 55.424 56.100 0.234 0.000 1.104 242 R CB 1.058 31.442 30.300 0.140 0.000 1.202 242 R HN 0.224 nan 8.270 nan 0.000 0.532 243 L N 1.297 122.643 121.223 0.206 0.000 2.611 243 L HA 0.425 4.797 4.340 0.054 0.000 0.263 243 L C -1.756 175.175 176.870 0.103 0.000 0.969 243 L CA -0.279 54.673 54.840 0.186 0.000 0.894 243 L CB 1.783 44.029 42.059 0.312 0.000 1.229 243 L HN 0.541 nan 8.230 nan 0.000 0.416 244 N N 6.330 125.075 118.700 0.075 0.000 2.402 244 N HA 0.327 5.099 4.740 0.054 0.000 0.259 244 N C -0.033 175.502 175.510 0.042 0.000 1.167 244 N CA 0.080 53.160 53.050 0.049 0.000 0.949 244 N CB 0.682 39.193 38.487 0.040 0.000 1.212 244 N HN 0.704 nan 8.380 nan 0.000 0.493 245 L N 1.149 122.393 121.223 0.034 0.000 2.793 245 L HA 0.504 4.877 4.340 0.054 0.000 0.188 245 L C 1.747 178.628 176.870 0.018 0.000 1.949 245 L CA -0.813 54.044 54.840 0.028 0.000 2.556 245 L CB 0.054 42.130 42.059 0.028 0.000 2.898 245 L HN 0.159 nan 8.230 nan 0.000 0.621 246 K N -0.755 119.653 120.400 0.014 0.000 2.019 246 K HA 0.048 4.400 4.320 0.054 0.000 0.209 246 K C 1.266 177.870 176.600 0.006 0.000 1.032 246 K CA 1.063 57.356 56.287 0.009 0.000 0.947 246 K CB -0.473 32.031 32.500 0.008 0.000 0.757 246 K HN 0.524 nan 8.250 nan 0.000 0.444 247 D N 1.058 121.459 120.400 0.003 0.000 2.201 247 D HA -0.024 4.648 4.640 0.054 0.000 0.209 247 D C 1.011 177.310 176.300 -0.002 0.000 0.961 247 D CA 1.477 55.477 54.000 0.000 0.000 0.861 247 D CB 0.231 41.030 40.800 -0.003 0.000 0.997 247 D HN 0.530 nan 8.370 nan 0.000 0.486 248 T N -2.019 112.533 114.554 -0.005 0.000 2.883 248 T HA 0.454 4.836 4.350 0.054 0.000 0.284 248 T C -0.426 174.270 174.700 -0.006 0.000 1.041 248 T CA -0.888 61.207 62.100 -0.009 0.000 1.007 248 T CB 1.906 70.760 68.868 -0.023 0.000 1.220 248 T HN -0.214 nan 8.240 nan 0.000 0.552 249 N N 0.426 119.120 118.700 -0.010 0.000 2.479 249 N HA 0.443 5.215 4.740 0.054 0.000 0.261 249 N C -1.526 173.964 175.510 -0.034 0.000 0.979 249 N CA -0.619 52.429 53.050 -0.002 0.000 0.930 249 N CB 1.309 39.804 38.487 0.013 0.000 1.172 249 N HN 0.406 nan 8.380 nan 0.000 0.499 250 L N 3.106 124.296 121.223 -0.055 0.000 2.290 250 L HA 0.511 4.883 4.340 0.054 0.000 0.284 250 L C -0.381 176.368 176.870 -0.202 0.000 1.078 250 L CA -0.161 54.575 54.840 -0.173 0.000 0.815 250 L CB 0.716 42.631 42.059 -0.240 0.000 1.162 250 L HN 0.506 nan 8.230 nan 0.000 0.435 251 A N 4.951 127.626 122.820 -0.241 0.000 2.288 251 A HA 0.623 4.975 4.320 0.054 0.000 0.320 251 A C -1.337 176.094 177.584 -0.254 0.000 1.217 251 A CA -0.410 51.551 52.037 -0.127 0.000 0.840 251 A CB 0.269 19.245 19.000 -0.041 0.000 1.179 251 A HN 0.642 nan 8.150 nan 0.000 0.504 252 Y N 1.909 122.239 120.300 0.050 0.000 2.453 252 Y HA 0.471 5.054 4.550 0.054 0.000 0.326 252 Y C -2.150 173.755 175.900 0.007 0.000 1.186 252 Y CA -2.321 55.793 58.100 0.023 0.000 1.200 252 Y CB 0.927 39.413 38.460 0.044 0.000 1.247 252 Y HN 0.453 nan 8.280 nan 0.000 0.482 253 P HA 0.074 nan 4.420 nan 0.000 0.271 253 P C -1.099 176.205 177.300 0.006 0.000 1.216 253 P CA -0.092 63.034 63.100 0.043 0.000 0.776 253 P CB 0.618 32.321 31.700 0.005 0.000 0.881 254 V N 4.658 124.563 119.914 -0.014 0.000 2.304 254 V HA 0.111 4.263 4.120 0.054 0.000 0.262 254 V C 1.207 177.274 176.094 -0.044 0.000 1.061 254 V CA -0.117 62.131 62.300 -0.087 0.000 0.872 254 V CB 0.153 31.968 31.823 -0.013 0.000 1.077 254 V HN 0.531 nan 8.190 nan 0.000 0.480 255 N N 2.094 120.760 118.700 -0.057 0.000 2.250 255 N HA -0.032 4.740 4.740 0.054 0.000 0.181 255 N C 0.773 176.300 175.510 0.029 0.000 1.017 255 N CA 0.616 53.668 53.050 0.003 0.000 0.866 255 N CB 0.385 38.877 38.487 0.008 0.000 0.985 255 N HN 0.559 nan 8.380 nan 0.000 0.429 256 S N 0.053 115.759 115.700 0.011 0.000 2.619 256 S HA 0.624 5.126 4.470 0.054 0.000 0.280 256 S C -1.046 173.584 174.600 0.050 0.000 1.150 256 S CA -0.873 57.350 58.200 0.037 0.000 0.978 256 S CB 0.659 63.876 63.200 0.028 0.000 1.041 256 S HN 0.208 nan 8.310 nan 0.000 0.485 257 I N 1.302 121.906 120.570 0.057 0.000 2.689 257 I HA 0.914 5.116 4.170 0.054 0.000 0.299 257 I C -0.857 175.290 176.117 0.049 0.000 1.059 257 I CA -0.675 60.657 61.300 0.053 0.000 1.055 257 I CB 2.140 40.142 38.000 0.004 0.000 1.243 257 I HN 0.679 nan 8.210 nan 0.000 0.425 258 E N 3.484 123.710 120.200 0.043 0.000 2.388 258 E HA 0.501 4.883 4.350 0.054 0.000 0.280 258 E C -2.114 174.552 176.600 0.111 0.000 1.019 258 E CA -0.614 55.842 56.400 0.092 0.000 0.806 258 E CB 2.056 31.828 29.700 0.120 0.000 1.246 258 E HN 0.577 nan 8.360 nan 0.000 0.443 259 F N 1.795 121.915 119.950 0.284 0.000 2.421 259 F HA 0.342 4.894 4.527 0.042 0.000 0.337 259 F C 0.650 176.641 175.800 0.318 0.000 1.105 259 F CA -0.507 57.698 58.000 0.340 0.000 1.049 259 F CB 1.844 40.993 39.000 0.249 0.000 1.139 259 F HN 0.375 nan 8.300 nan 0.000 0.479 260 S N 2.665 118.727 115.700 0.604 0.000 2.565 260 S HA 0.254 4.756 4.470 0.054 0.000 0.276 260 S C -2.161 172.607 174.600 0.281 0.000 1.326 260 S CA -1.082 57.372 58.200 0.423 0.000 1.045 260 S CB 1.392 64.881 63.200 0.481 0.000 0.918 260 S HN 0.376 nan 8.310 nan 0.000 0.505 261 P HA -0.023 nan 4.420 nan 0.000 0.217 261 P C 1.414 178.763 177.300 0.083 0.000 1.151 261 P CA 0.947 64.125 63.100 0.130 0.000 0.828 261 P CB 0.179 31.947 31.700 0.113 0.000 0.788 262 R N -1.084 119.439 120.500 0.039 0.000 2.046 262 R HA 0.045 4.418 4.340 0.054 0.000 0.223 262 R C 2.180 178.524 176.300 0.074 0.000 1.179 262 R CA 1.085 57.200 56.100 0.026 0.000 0.952 262 R CB -1.058 29.209 30.300 -0.055 0.000 0.843 262 R HN 0.378 nan 8.270 nan 0.000 0.439 263 H N 1.685 120.620 119.070 -0.225 0.000 2.547 263 H HA 0.117 4.619 4.556 -0.090 0.000 0.266 263 H C -0.147 174.857 175.328 -0.538 0.000 0.988 263 H CA -0.297 55.424 56.048 -0.545 0.000 1.147 263 H CB 0.211 29.348 29.762 -1.043 0.000 1.365 263 H HN 0.126 nan 8.280 nan 0.000 0.589 264 K N 0.347 120.747 120.400 0.000 0.000 3.078 264 K HA -0.231 4.122 4.320 0.054 0.000 0.261 264 K C -0.718 176.135 176.600 0.422 0.000 0.947 264 K CA 0.617 57.025 56.287 0.201 0.000 0.702 264 K CB -2.284 30.282 32.500 0.110 0.000 1.318 264 K HN 0.364 nan 8.250 nan 0.000 0.473 265 F N -0.027 120.208 119.950 0.475 0.000 2.370 265 F HA 0.357 4.990 4.527 0.177 0.000 0.319 265 F C 0.984 176.990 175.800 0.344 0.000 1.129 265 F CA -1.619 56.586 58.000 0.341 0.000 1.109 265 F CB 0.672 39.736 39.000 0.107 0.000 1.262 265 F HN 0.002 nan 8.300 nan 0.000 0.534 266 L N 2.592 124.018 121.223 0.339 0.000 2.276 266 L HA 0.362 4.734 4.340 0.054 0.000 0.286 266 L C -1.487 175.455 176.870 0.120 0.000 1.024 266 L CA -0.420 54.407 54.840 -0.020 0.000 0.826 266 L CB -0.027 41.949 42.059 -0.138 0.000 1.211 266 L HN 0.284 nan 8.230 nan 0.000 0.422 267 Y N 2.782 123.207 120.300 0.209 0.000 2.326 267 Y HA 0.560 5.130 4.550 0.035 0.000 0.337 267 Y C 0.701 176.753 175.900 0.253 0.000 1.023 267 Y CA -0.495 57.780 58.100 0.292 0.000 1.143 267 Y CB 1.508 40.111 38.460 0.238 0.000 1.183 267 Y HN 0.650 nan 8.280 nan 0.000 0.485 268 T N 0.099 114.955 114.554 0.503 0.000 2.829 268 T HA 0.888 5.270 4.350 0.054 0.000 0.280 268 T C -0.584 174.352 174.700 0.393 0.000 0.999 268 T CA -0.985 61.373 62.100 0.430 0.000 0.983 268 T CB 1.661 70.874 68.868 0.574 0.000 0.968 268 T HN 0.745 nan 8.240 nan 0.000 0.446 269 A N 2.069 124.959 122.820 0.116 0.000 2.304 269 A HA 0.890 5.243 4.320 0.054 0.000 0.314 269 A C 0.335 177.717 177.584 -0.338 0.000 1.187 269 A CA -0.614 51.405 52.037 -0.030 0.000 0.810 269 A CB 0.965 19.956 19.000 -0.014 0.000 1.183 269 A HN 1.315 nan 8.150 nan 0.000 0.487 270 G N -0.255 108.190 108.800 -0.592 0.000 2.644 270 G HA2 0.475 4.467 3.960 0.054 0.000 0.307 270 G HA3 0.475 4.467 3.960 0.054 0.000 0.307 270 G C 0.435 175.212 174.900 -0.205 0.000 1.250 270 G CA -0.224 44.523 45.100 -0.588 0.000 0.996 270 G HN 0.592 nan 8.290 nan 0.000 0.489 271 S N 0.002 115.647 115.700 -0.091 0.000 2.660 271 S HA -0.019 4.484 4.470 0.054 0.000 0.223 271 S C 1.350 175.805 174.600 -0.243 0.000 0.963 271 S CA 0.702 58.873 58.200 -0.048 0.000 0.932 271 S CB -0.046 63.205 63.200 0.085 0.000 0.775 271 S HN 0.738 nan 8.310 nan 0.000 0.531 272 D N 0.414 120.545 120.400 -0.448 0.000 2.328 272 D HA 0.143 4.815 4.640 0.054 0.000 0.221 272 D C 1.245 177.355 176.300 -0.316 0.000 1.072 272 D CA 0.571 54.049 54.000 -0.870 0.000 0.850 272 D CB -0.410 39.925 40.800 -0.774 0.000 0.922 272 D HN 0.324 nan 8.370 nan 0.000 0.516 273 G N 0.619 109.332 108.800 -0.146 0.000 2.162 273 G HA2 -0.272 3.720 3.960 0.054 0.000 0.260 273 G HA3 -0.272 3.720 3.960 0.054 0.000 0.260 273 G C 0.166 175.130 174.900 0.107 0.000 0.976 273 G CA 0.489 45.582 45.100 -0.012 0.000 0.655 273 G HN 0.469 nan 8.290 nan 0.000 0.533 274 I N 0.185 120.834 120.570 0.131 0.000 2.693 274 I HA 0.592 4.794 4.170 0.054 0.000 0.303 274 I C 0.266 176.613 176.117 0.382 0.000 1.025 274 I CA -1.280 60.154 61.300 0.223 0.000 1.086 274 I CB 1.989 40.076 38.000 0.146 0.000 1.268 274 I HN -0.087 nan 8.210 nan 0.000 0.440 275 I N 3.116 123.943 120.570 0.429 0.000 2.362 275 I HA 0.289 4.491 4.170 0.054 0.000 0.289 275 I C -0.298 176.097 176.117 0.464 0.000 0.994 275 I CA -0.064 61.526 61.300 0.484 0.000 1.158 275 I CB 1.778 40.051 38.000 0.455 0.000 1.315 275 I HN 0.519 nan 8.210 nan 0.000 0.451 276 S N 4.485 120.435 115.700 0.417 0.000 2.638 276 S HA 0.447 4.949 4.470 0.054 0.000 0.298 276 S C -0.908 173.655 174.600 -0.063 0.000 1.111 276 S CA -0.543 57.702 58.200 0.074 0.000 1.027 276 S CB 2.007 65.235 63.200 0.047 0.000 1.064 276 S HN 0.707 nan 8.310 nan 0.000 0.525 277 C N 3.259 122.203 119.300 -0.593 0.000 2.369 277 C HA 0.822 5.314 4.460 0.054 0.000 0.322 277 C C -1.816 172.606 174.990 -0.947 0.000 1.258 277 C CA -0.759 57.842 59.018 -0.695 0.000 1.487 277 C CB -0.943 26.438 27.740 -0.597 0.000 2.165 277 C HN 0.876 nan 8.230 nan 0.000 0.483 278 W N 4.266 125.371 121.300 -0.326 0.000 2.844 278 W HA 0.449 5.138 4.660 0.049 0.000 0.340 278 W C -0.087 176.334 176.519 -0.163 0.000 1.093 278 W CA -0.646 56.554 57.345 -0.242 0.000 1.212 278 W CB 0.771 30.160 29.460 -0.119 0.000 1.422 278 W HN 0.595 nan 8.180 nan 0.000 0.515 279 N N 2.896 121.639 118.700 0.072 0.000 2.546 279 N HA 0.216 4.988 4.740 0.054 0.000 0.238 279 N C 0.383 176.057 175.510 0.273 0.000 0.984 279 N CA -0.088 53.084 53.050 0.202 0.000 0.935 279 N CB 0.838 39.361 38.487 0.061 0.000 1.122 279 N HN 0.600 nan 8.380 nan 0.000 0.510 280 L N 2.332 123.804 121.223 0.414 0.000 2.141 280 L HA -0.156 4.216 4.340 0.054 0.000 0.209 280 L C 1.836 178.939 176.870 0.388 0.000 1.094 280 L CA 0.974 56.106 54.840 0.486 0.000 0.763 280 L CB -0.042 42.413 42.059 0.659 0.000 0.908 280 L HN 0.455 nan 8.230 nan 0.000 0.437 281 Q N -0.718 119.255 119.800 0.289 0.000 2.020 281 Q HA -0.182 4.191 4.340 0.054 0.000 0.202 281 Q C 2.169 178.197 176.000 0.046 0.000 0.982 281 Q CA 2.041 57.919 55.803 0.125 0.000 0.838 281 Q CB -0.640 28.158 28.738 0.101 0.000 0.899 281 Q HN 0.172 nan 8.270 nan 0.000 0.423 282 T N -0.198 114.398 114.554 0.069 0.000 3.148 282 T HA 0.035 4.417 4.350 0.054 0.000 0.253 282 T C -0.297 174.390 174.700 -0.022 0.000 1.134 282 T CA -0.110 61.997 62.100 0.012 0.000 1.051 282 T CB -0.198 68.685 68.868 0.026 0.000 0.959 282 T HN 0.260 nan 8.240 nan 0.000 0.525 283 R N 1.142 121.641 120.500 -0.002 0.000 3.322 283 R HA -0.148 4.224 4.340 0.054 0.000 0.253 283 R C -0.690 175.579 176.300 -0.052 0.000 0.987 283 R CA 0.743 56.806 56.100 -0.061 0.000 0.666 283 R CB -1.484 28.674 30.300 -0.237 0.000 1.072 283 R HN 0.455 nan 8.270 nan 0.000 0.447 284 K N 0.518 120.908 120.400 -0.017 0.000 2.469 284 K HA 0.321 4.673 4.320 0.054 0.000 0.254 284 K C -0.507 176.053 176.600 -0.066 0.000 0.939 284 K CA -1.025 55.236 56.287 -0.044 0.000 0.812 284 K CB 2.332 34.787 32.500 -0.076 0.000 1.301 284 K HN -0.025 nan 8.250 nan 0.000 0.433 285 K N 2.687 123.002 120.400 -0.142 0.000 2.285 285 K HA 0.119 4.471 4.320 0.054 0.000 0.286 285 K C 0.337 176.641 176.600 -0.493 0.000 1.072 285 K CA -0.183 55.817 56.287 -0.479 0.000 0.913 285 K CB 0.498 32.584 32.500 -0.690 0.000 1.067 285 K HN 0.435 nan 8.250 nan 0.000 0.479 286 I N 4.220 124.429 120.570 -0.602 0.000 2.162 286 I HA -0.159 4.043 4.170 0.054 0.000 0.238 286 I C 0.597 176.429 176.117 -0.475 0.000 1.076 286 I CA 1.378 62.355 61.300 -0.539 0.000 1.353 286 I CB -0.279 37.279 38.000 -0.736 0.000 1.063 286 I HN 0.771 nan 8.210 nan 0.000 0.408 287 K N -1.307 118.761 120.400 -0.554 0.000 2.454 287 K HA 0.426 4.778 4.320 0.054 0.000 0.279 287 K C -1.207 175.104 176.600 -0.481 0.000 1.020 287 K CA -0.850 55.151 56.287 -0.476 0.000 0.850 287 K CB 1.297 33.516 32.500 -0.469 0.000 1.529 287 K HN -0.085 nan 8.250 nan 0.000 0.390 288 N N -0.094 118.362 118.700 -0.407 0.000 2.397 288 N HA 0.381 5.153 4.740 0.054 0.000 0.291 288 N C -1.677 173.667 175.510 -0.278 0.000 1.065 288 N CA -0.623 52.269 53.050 -0.263 0.000 0.884 288 N CB 1.341 39.710 38.487 -0.196 0.000 1.551 288 N HN 0.231 nan 8.380 nan 0.000 0.487 289 F N 1.627 121.534 119.950 -0.071 0.000 2.389 289 F HA 0.428 4.982 4.527 0.045 0.000 0.337 289 F C 1.249 176.866 175.800 -0.304 0.000 1.112 289 F CA -0.548 57.373 58.000 -0.132 0.000 1.192 289 F CB 0.734 39.718 39.000 -0.027 0.000 1.185 289 F HN 0.357 nan 8.300 nan 0.000 0.552 290 A N 2.865 125.560 122.820 -0.208 0.000 2.531 290 A HA 0.086 4.439 4.320 0.054 0.000 0.236 290 A C 0.367 177.607 177.584 -0.573 0.000 1.062 290 A CA -0.510 51.339 52.037 -0.313 0.000 0.760 290 A CB -0.099 18.752 19.000 -0.248 0.000 0.995 290 A HN 0.797 nan 8.150 nan 0.000 0.501 291 K N 1.699 121.894 120.400 -0.342 0.000 2.504 291 K HA 0.008 4.360 4.320 0.054 0.000 0.278 291 K C -0.137 176.239 176.600 -0.373 0.000 1.025 291 K CA 0.401 56.524 56.287 -0.274 0.000 1.093 291 K CB -0.086 32.339 32.500 -0.126 0.000 0.873 291 K HN 0.597 nan 8.250 nan 0.000 0.483 292 F N 2.950 122.817 119.950 -0.139 0.000 2.163 292 F HA -0.104 4.453 4.527 0.050 0.000 0.297 292 F C 0.971 176.713 175.800 -0.097 0.000 1.094 292 F CA 0.897 58.759 58.000 -0.230 0.000 1.290 292 F CB -0.151 38.550 39.000 -0.498 0.000 1.017 292 F HN 0.727 nan 8.300 nan 0.000 0.483 293 N N -2.894 115.878 118.700 0.120 0.000 3.496 293 N HA 0.077 4.849 4.740 0.054 0.000 0.331 293 N C -0.171 175.372 175.510 0.054 0.000 1.532 293 N CA -0.575 52.532 53.050 0.095 0.000 0.863 293 N CB 0.190 38.767 38.487 0.149 0.000 1.927 293 N HN -0.307 nan 8.380 nan 0.000 0.529 294 E N -0.263 119.966 120.200 0.048 0.000 2.502 294 E HA 0.137 4.519 4.350 0.054 0.000 0.194 294 E C -0.656 175.954 176.600 0.017 0.000 1.062 294 E CA 0.473 56.888 56.400 0.026 0.000 0.867 294 E CB -0.339 29.377 29.700 0.028 0.000 0.888 294 E HN 0.437 nan 8.360 nan 0.000 0.510 295 D N 0.037 120.453 120.400 0.026 0.000 2.384 295 D HA 0.228 4.900 4.640 0.054 0.000 0.250 295 D C -0.083 176.207 176.300 -0.016 0.000 1.029 295 D CA -0.451 53.552 54.000 0.005 0.000 0.990 295 D CB 1.311 42.117 40.800 0.010 0.000 1.175 295 D HN -0.259 nan 8.370 nan 0.000 0.532 296 S N -0.052 115.623 115.700 -0.042 0.000 2.580 296 S HA 0.202 4.705 4.470 0.054 0.000 0.274 296 S C 0.131 174.684 174.600 -0.079 0.000 1.329 296 S CA -0.719 57.442 58.200 -0.063 0.000 1.036 296 S CB 1.016 64.177 63.200 -0.064 0.000 0.919 296 S HN 0.163 nan 8.310 nan 0.000 0.515 297 V N 4.282 124.150 119.914 -0.076 0.000 2.372 297 V HA 0.104 4.256 4.120 0.054 0.000 0.261 297 V C 0.851 176.882 176.094 -0.104 0.000 1.055 297 V CA -0.072 62.167 62.300 -0.103 0.000 0.930 297 V CB 0.792 32.569 31.823 -0.076 0.000 1.031 297 V HN 0.823 nan 8.190 nan 0.000 0.479 298 V N 3.824 123.661 119.914 -0.129 0.000 3.354 298 V HA 0.248 4.400 4.120 0.054 0.000 0.258 298 V C 0.740 176.810 176.094 -0.039 0.000 1.159 298 V CA 1.027 63.270 62.300 -0.095 0.000 1.125 298 V CB -0.007 31.671 31.823 -0.241 0.000 0.774 298 V HN 0.701 nan 8.190 nan 0.000 0.464 299 K N 0.684 121.042 120.400 -0.069 0.000 2.542 299 K HA 0.563 4.915 4.320 0.054 0.000 0.259 299 K C -1.410 175.139 176.600 -0.085 0.000 0.932 299 K CA -0.405 55.858 56.287 -0.039 0.000 0.820 299 K CB 2.887 35.380 32.500 -0.012 0.000 1.345 299 K HN 0.253 nan 8.250 nan 0.000 0.432 300 I N -1.032 119.499 120.570 -0.066 0.000 2.802 300 I HA 0.869 5.071 4.170 0.054 0.000 0.298 300 I C -1.126 174.935 176.117 -0.094 0.000 1.176 300 I CA -1.007 60.222 61.300 -0.118 0.000 1.025 300 I CB 2.483 40.416 38.000 -0.112 0.000 1.243 300 I HN 0.511 nan 8.210 nan 0.000 0.424 301 A N 4.090 126.816 122.820 -0.157 0.000 2.422 301 A HA 0.802 5.155 4.320 0.054 0.000 0.302 301 A C -1.219 176.236 177.584 -0.216 0.000 1.041 301 A CA -0.486 51.481 52.037 -0.117 0.000 0.708 301 A CB 1.568 20.522 19.000 -0.077 0.000 1.257 301 A HN 0.854 nan 8.150 nan 0.000 0.414 302 C N 1.151 120.368 119.300 -0.139 0.000 2.417 302 C HA 0.882 5.374 4.460 0.054 0.000 0.324 302 C C 0.924 175.894 174.990 -0.034 0.000 1.240 302 C CA -0.300 58.608 59.018 -0.183 0.000 1.632 302 C CB 1.071 28.764 27.740 -0.077 0.000 2.241 302 C HN 1.000 nan 8.230 nan 0.000 0.499 303 S N 0.843 116.524 115.700 -0.031 0.000 2.806 303 S HA 0.348 4.851 4.470 0.054 0.000 0.315 303 S C 0.669 175.367 174.600 0.163 0.000 1.127 303 S CA -0.327 57.912 58.200 0.066 0.000 0.918 303 S CB 1.097 64.304 63.200 0.012 0.000 1.240 303 S HN 0.772 nan 8.310 nan 0.000 0.552 304 D N 0.489 120.969 120.400 0.134 0.000 2.183 304 D HA -0.008 4.664 4.640 0.054 0.000 0.203 304 D C 0.796 177.164 176.300 0.113 0.000 0.969 304 D CA 1.267 55.332 54.000 0.109 0.000 0.842 304 D CB -0.126 40.727 40.800 0.087 0.000 0.957 304 D HN 0.509 nan 8.370 nan 0.000 0.484 305 N N -0.344 118.444 118.700 0.147 0.000 2.332 305 N HA 0.162 4.935 4.740 0.054 0.000 0.190 305 N C 0.506 176.125 175.510 0.181 0.000 1.117 305 N CA 0.037 53.178 53.050 0.152 0.000 0.883 305 N CB 1.189 39.767 38.487 0.152 0.000 1.089 305 N HN 0.228 nan 8.380 nan 0.000 0.480 306 I N -2.424 118.154 120.570 0.012 0.000 3.002 306 I HA 0.549 4.752 4.170 0.054 0.000 0.310 306 I C -1.394 174.301 176.117 -0.704 0.000 1.087 306 I CA -1.240 59.858 61.300 -0.338 0.000 1.017 306 I CB 2.561 40.117 38.000 -0.741 0.000 1.226 306 I HN -0.220 nan 8.210 nan 0.000 0.443 307 L N 4.518 125.159 121.223 -0.969 0.000 2.372 307 L HA 0.550 4.922 4.340 0.054 0.000 0.274 307 L C -1.260 175.191 176.870 -0.699 0.000 0.988 307 L CA -0.368 53.831 54.840 -1.068 0.000 0.833 307 L CB 1.345 42.533 42.059 -1.451 0.000 1.236 307 L HN 0.948 nan 8.230 nan 0.000 0.410 308 C N 6.865 125.844 119.300 -0.534 0.000 2.295 308 C HA 0.758 5.250 4.460 0.054 0.000 0.331 308 C C -0.120 174.661 174.990 -0.348 0.000 1.280 308 C CA -0.693 58.071 59.018 -0.423 0.000 1.746 308 C CB 0.071 27.604 27.740 -0.345 0.000 2.328 308 C HN 0.786 nan 8.230 nan 0.000 0.521 309 L N 4.656 125.676 121.223 -0.339 0.000 2.350 309 L HA 1.065 5.437 4.340 0.054 0.000 0.260 309 L C -0.492 176.244 176.870 -0.223 0.000 1.015 309 L CA -0.511 54.141 54.840 -0.313 0.000 0.821 309 L CB 1.879 43.652 42.059 -0.477 0.000 1.370 309 L HN 0.706 nan 8.230 nan 0.000 0.416 310 A N 0.678 123.385 122.820 -0.189 0.000 2.386 310 A HA 0.839 5.191 4.320 0.054 0.000 0.311 310 A C -0.393 177.107 177.584 -0.141 0.000 1.068 310 A CA -0.139 51.817 52.037 -0.135 0.000 0.743 310 A CB 1.625 20.557 19.000 -0.114 0.000 1.258 310 A HN 0.899 nan 8.150 nan 0.000 0.429 311 T N -0.657 113.845 114.554 -0.087 0.000 2.823 311 T HA 0.810 5.192 4.350 0.054 0.000 0.279 311 T C -0.163 174.466 174.700 -0.118 0.000 0.998 311 T CA -0.501 61.548 62.100 -0.085 0.000 0.994 311 T CB 1.305 70.182 68.868 0.015 0.000 0.960 311 T HN 0.601 nan 8.240 nan 0.000 0.448 312 S N 1.076 116.664 115.700 -0.186 0.000 2.588 312 S HA 0.478 4.980 4.470 0.054 0.000 0.275 312 S C -1.421 173.115 174.600 -0.105 0.000 1.130 312 S CA -0.879 57.190 58.200 -0.219 0.000 0.855 312 S CB 1.831 64.662 63.200 -0.614 0.000 1.116 312 S HN 0.894 nan 8.310 nan 0.000 0.472 313 D N 2.062 122.470 120.400 0.013 0.000 2.339 313 D HA 0.228 4.900 4.640 0.054 0.000 0.241 313 D C -0.450 175.959 176.300 0.182 0.000 1.183 313 D CA -0.188 53.858 54.000 0.076 0.000 0.859 313 D CB 0.639 41.498 40.800 0.098 0.000 1.067 313 D HN 0.554 nan 8.370 nan 0.000 0.484 314 D N 1.152 121.570 120.400 0.029 0.000 2.593 314 D HA -0.055 4.618 4.640 0.054 0.000 0.241 314 D C 1.169 177.140 176.300 -0.548 0.000 1.257 314 D CA -0.195 53.651 54.000 -0.256 0.000 0.828 314 D CB -0.321 40.382 40.800 -0.161 0.000 1.049 314 D HN 0.293 nan 8.370 nan 0.000 0.490 315 T N -1.794 112.639 114.554 -0.202 0.000 3.051 315 T HA -0.148 4.235 4.350 0.054 0.000 0.269 315 T C 1.732 176.337 174.700 -0.159 0.000 1.127 315 T CA 0.519 62.531 62.100 -0.146 0.000 1.107 315 T CB -1.136 67.718 68.868 -0.023 0.000 0.898 315 T HN 0.320 nan 8.240 nan 0.000 0.517 316 F N 2.906 122.843 119.950 -0.022 0.000 2.333 316 F HA 0.086 4.646 4.527 0.054 0.000 0.300 316 F C 1.999 177.760 175.800 -0.064 0.000 1.083 316 F CA 0.561 58.529 58.000 -0.053 0.000 1.395 316 F CB -0.710 38.236 39.000 -0.091 0.000 1.056 316 F HN 0.214 nan 8.300 nan 0.000 0.529 317 K N -0.163 119.876 120.400 -0.602 0.000 2.515 317 K HA -0.033 4.320 4.320 0.054 0.000 0.196 317 K C 1.356 177.862 176.600 -0.156 0.000 1.038 317 K CA 1.446 57.528 56.287 -0.342 0.000 0.967 317 K CB -0.514 31.709 32.500 -0.462 0.000 0.780 317 K HN 0.274 nan 8.250 nan 0.000 0.483 318 T N 0.499 114.980 114.554 -0.123 0.000 3.014 318 T HA 0.090 4.472 4.350 0.054 0.000 0.250 318 T C -0.024 174.655 174.700 -0.036 0.000 1.060 318 T CA -0.401 61.653 62.100 -0.076 0.000 1.040 318 T CB -0.070 68.754 68.868 -0.072 0.000 0.971 318 T HN 0.249 nan 8.240 nan 0.000 0.497 319 N N 1.603 120.300 118.700 -0.004 0.000 2.283 319 N HA 0.068 4.841 4.740 0.054 0.000 0.236 319 N C 1.158 176.666 175.510 -0.004 0.000 1.252 319 N CA 0.522 53.579 53.050 0.012 0.000 0.856 319 N CB 0.465 38.978 38.487 0.044 0.000 1.099 319 N HN 0.253 nan 8.380 nan 0.000 0.444 320 A N 0.779 123.595 122.820 -0.005 0.000 1.897 320 A HA 0.308 4.660 4.320 0.054 0.000 0.215 320 A C 0.713 178.290 177.584 -0.012 0.000 1.181 320 A CA 1.611 53.640 52.037 -0.012 0.000 0.620 320 A CB -0.227 18.767 19.000 -0.011 0.000 0.821 320 A HN 0.745 nan 8.150 nan 0.000 0.443 321 A N -1.007 121.808 122.820 -0.008 0.000 2.435 321 A HA 0.605 4.957 4.320 0.054 0.000 0.304 321 A C 0.935 178.512 177.584 -0.010 0.000 1.064 321 A CA -0.214 51.816 52.037 -0.011 0.000 0.727 321 A CB 0.654 19.647 19.000 -0.012 0.000 1.284 321 A HN 0.530 nan 8.150 nan 0.000 0.415 322 I N 1.102 121.661 120.570 -0.018 0.000 2.194 322 I HA -0.187 4.015 4.170 0.054 0.000 0.246 322 I C 1.337 177.433 176.117 -0.035 0.000 1.093 322 I CA 2.789 64.072 61.300 -0.029 0.000 1.355 322 I CB -0.532 37.444 38.000 -0.041 0.000 1.046 322 I HN 0.828 nan 8.210 nan 0.000 0.413 323 D N 0.883 121.266 120.400 -0.028 0.000 2.371 323 D HA -0.171 4.501 4.640 0.054 0.000 0.234 323 D C 0.972 177.259 176.300 -0.021 0.000 1.049 323 D CA -0.135 53.849 54.000 -0.027 0.000 0.907 323 D CB -0.403 40.385 40.800 -0.021 0.000 0.891 323 D HN 0.560 nan 8.370 nan 0.000 0.531 324 Q N 0.954 120.744 119.800 -0.016 0.000 2.392 324 Q HA 0.055 4.427 4.340 0.054 0.000 0.262 324 Q C -0.052 175.943 176.000 -0.009 0.000 1.003 324 Q CA 0.018 55.816 55.803 -0.008 0.000 0.888 324 Q CB 0.838 29.577 28.738 0.002 0.000 1.260 324 Q HN 0.007 nan 8.270 nan 0.000 0.435 325 T N 2.622 117.174 114.554 -0.004 0.000 2.663 325 T HA 0.209 4.591 4.350 0.054 0.000 0.325 325 T C 0.081 174.782 174.700 0.002 0.000 1.059 325 T CA 0.237 62.335 62.100 -0.004 0.000 1.039 325 T CB 0.226 69.095 68.868 0.002 0.000 0.996 325 T HN 0.457 nan 8.240 nan 0.000 0.539 326 I N 1.300 121.871 120.570 0.001 0.000 2.571 326 I HA 0.247 4.449 4.170 0.054 0.000 0.286 326 I C -0.644 175.484 176.117 0.019 0.000 1.134 326 I CA -0.554 60.753 61.300 0.011 0.000 1.052 326 I CB 2.087 40.076 38.000 -0.018 0.000 1.237 326 I HN 0.513 nan 8.210 nan 0.000 0.435 327 E N 6.981 127.201 120.200 0.033 0.000 2.751 327 E HA 0.387 4.769 4.350 0.054 0.000 0.219 327 E C -1.613 175.015 176.600 0.047 0.000 1.060 327 E CA -0.450 55.970 56.400 0.033 0.000 0.893 327 E CB 0.398 30.115 29.700 0.028 0.000 1.300 327 E HN 0.306 nan 8.360 nan 0.000 0.433 328 L N 3.116 124.372 121.223 0.055 0.000 2.292 328 L HA 0.381 4.753 4.340 0.054 0.000 0.284 328 L C 0.423 177.329 176.870 0.061 0.000 1.065 328 L CA -0.342 54.543 54.840 0.075 0.000 0.806 328 L CB 0.781 42.900 42.059 0.100 0.000 1.175 328 L HN 0.396 nan 8.230 nan 0.000 0.431 329 N N 1.360 120.095 118.700 0.058 0.000 2.371 329 N HA 0.262 5.034 4.740 0.054 0.000 0.243 329 N C -0.071 175.467 175.510 0.046 0.000 1.287 329 N CA -0.190 52.888 53.050 0.047 0.000 0.911 329 N CB 0.585 39.097 38.487 0.041 0.000 1.142 329 N HN 0.704 nan 8.380 nan 0.000 0.451 330 A N 0.485 123.328 122.820 0.038 0.000 2.371 330 A HA 0.335 4.687 4.320 0.054 0.000 0.257 330 A C 0.499 178.097 177.584 0.022 0.000 1.089 330 A CA -0.289 51.768 52.037 0.034 0.000 0.794 330 A CB 0.163 19.180 19.000 0.028 0.000 1.029 330 A HN 0.569 nan 8.150 nan 0.000 0.488 331 S N 0.207 115.916 115.700 0.015 0.000 2.624 331 S HA 0.563 5.065 4.470 0.054 0.000 0.263 331 S C 0.309 174.891 174.600 -0.030 0.000 1.287 331 S CA -0.315 57.877 58.200 -0.014 0.000 0.990 331 S CB 0.715 63.904 63.200 -0.019 0.000 0.950 331 S HN 0.809 nan 8.310 nan 0.000 0.561 332 S N 0.338 116.006 115.700 -0.053 0.000 2.569 332 S HA 0.672 5.175 4.470 0.054 0.000 0.280 332 S C -1.028 173.448 174.600 -0.207 0.000 1.111 332 S CA -0.684 57.426 58.200 -0.149 0.000 0.887 332 S CB 1.089 64.249 63.200 -0.068 0.000 1.095 332 S HN 0.550 nan 8.310 nan 0.000 0.476 333 I N 1.850 122.158 120.570 -0.437 0.000 2.619 333 I HA 0.538 4.740 4.170 0.054 0.000 0.292 333 I C -1.726 174.061 176.117 -0.550 0.000 1.100 333 I CA -0.683 60.405 61.300 -0.353 0.000 1.043 333 I CB 1.874 39.686 38.000 -0.313 0.000 1.239 333 I HN 0.604 nan 8.210 nan 0.000 0.420 334 Y N 5.026 125.140 120.300 -0.310 0.000 2.581 334 Y HA 0.648 5.230 4.550 0.053 0.000 0.345 334 Y C -0.444 175.238 175.900 -0.365 0.000 1.036 334 Y CA -0.971 56.956 58.100 -0.287 0.000 1.042 334 Y CB 1.855 40.143 38.460 -0.286 0.000 1.289 334 Y HN 0.240 nan 8.280 nan 0.000 0.471 335 I N 3.690 124.152 120.570 -0.181 0.000 2.436 335 I HA 0.355 4.557 4.170 0.054 0.000 0.289 335 I C -1.010 174.859 176.117 -0.413 0.000 1.010 335 I CA -0.761 60.263 61.300 -0.460 0.000 1.098 335 I CB 1.596 39.154 38.000 -0.736 0.000 1.266 335 I HN 0.389 nan 8.210 nan 0.000 0.434 336 I N 6.338 126.628 120.570 -0.466 0.000 2.287 336 I HA 0.237 4.439 4.170 0.054 0.000 0.290 336 I C -0.351 175.614 176.117 -0.254 0.000 1.069 336 I CA -0.199 60.946 61.300 -0.257 0.000 1.237 336 I CB -0.024 37.796 38.000 -0.300 0.000 1.418 336 I HN 0.325 nan 8.210 nan 0.000 0.481 337 F N 4.911 124.859 119.950 -0.004 0.000 2.438 337 F HA 0.180 4.738 4.527 0.051 0.000 0.356 337 F C 0.855 176.716 175.800 0.102 0.000 1.099 337 F CA 0.185 58.199 58.000 0.023 0.000 1.185 337 F CB 0.249 39.261 39.000 0.019 0.000 1.115 337 F HN 0.491 nan 8.300 nan 0.000 0.526 338 D N 2.409 122.984 120.400 0.292 0.000 2.760 338 D HA -0.290 4.382 4.640 0.054 0.000 0.244 338 D C 0.517 176.955 176.300 0.230 0.000 1.123 338 D CA 0.798 54.923 54.000 0.208 0.000 0.719 338 D CB -1.581 39.325 40.800 0.176 0.000 1.045 338 D HN 0.796 nan 8.370 nan 0.000 0.426 339 Y N -0.135 120.207 120.300 0.071 0.000 2.571 339 Y HA 0.095 4.698 4.550 0.088 0.000 0.294 339 Y C 0.965 177.010 175.900 0.241 0.000 1.141 339 Y CA 0.649 58.852 58.100 0.172 0.000 1.308 339 Y CB 0.168 38.656 38.460 0.047 0.000 1.002 339 Y HN 0.296 nan 8.280 nan 0.000 0.551 340 E N 0.000 120.027 120.200 -0.289 0.000 2.725 340 E HA 0.000 4.382 4.350 0.054 0.000 0.291 340 E CA 0.000 56.239 56.400 -0.268 0.000 0.976 340 E CB 0.000 29.340 29.700 -0.599 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440