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 3jsx_1_F DATA FIRST_RESID 2 DATA SEQUENCE GRRALIVLAH SERTSFNYAM KEAAAAALKK KGWEVVESDL YAMNFNPIIS DATA SEQUENCE RKDITGKLKD PANFQYPAES VLAYKEGHLS PDIVAEQKKL EAADLVIFQF DATA SEQUENCE PLQWFGVPAI LKGWFERVFI GEFAYTYAAM YDKGPFRSKK AVLSITTGGS DATA SEQUENCE GSMYSLQGIH GDMNVILWPI QSGILHFCGF QVLEPQLTYS IGHTPADARI DATA SEQUENCE QILEGWKKRL ENIWDETPLY FAPSSLFDLN FQAGFLMKKE VQDEEKNKKF DATA SEQUENCE GLSVGHHLGK SIPTDNQIKA 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.050 3.960 -1.516 0.000 0.244 2 G C 0.000 174.600 174.900 -0.500 0.000 0.946 2 G CA 0.000 44.844 45.100 -0.426 0.000 0.502 3 R N -0.153 119.817 120.500 -0.884 0.000 2.577 3 R HA 0.520 3.951 4.340 -1.516 0.000 0.269 3 R C 0.109 176.189 176.300 -0.367 0.000 1.084 3 R CA -0.445 55.184 56.100 -0.785 0.000 1.163 3 R CB 0.785 30.326 30.300 -1.266 0.000 1.100 3 R HN 0.402 nan 8.270 nan 0.000 0.547 4 R N -0.011 120.425 120.500 -0.107 0.000 2.500 4 R HA 0.549 3.980 4.340 -1.516 0.000 0.277 4 R C -0.747 175.728 176.300 0.291 0.000 1.026 4 R CA -0.435 55.729 56.100 0.107 0.000 1.058 4 R CB 1.594 31.915 30.300 0.036 0.000 1.078 4 R HN 0.604 nan 8.270 nan 0.000 0.509 5 A N 2.169 125.123 122.820 0.224 0.000 2.520 5 A HA 0.507 3.917 4.320 -1.516 0.000 0.298 5 A C -1.791 175.786 177.584 -0.012 0.000 1.051 5 A CA -0.662 51.431 52.037 0.094 0.000 0.690 5 A CB 1.576 20.522 19.000 -0.089 0.000 1.281 5 A HN 0.491 nan 8.150 nan 0.000 0.402 6 L N 2.879 124.066 121.223 -0.061 0.000 2.313 6 L HA 0.742 4.173 4.340 -1.516 0.000 0.283 6 L C -1.138 175.598 176.870 -0.222 0.000 1.013 6 L CA -0.336 54.439 54.840 -0.107 0.000 0.816 6 L CB 0.903 42.926 42.059 -0.060 0.000 1.236 6 L HN 0.566 nan 8.230 nan 0.000 0.419 7 I N 5.939 126.376 120.570 -0.222 0.000 2.339 7 I HA 0.416 3.676 4.170 -1.516 0.000 0.290 7 I C -0.710 175.215 176.117 -0.320 0.000 0.994 7 I CA -0.824 60.314 61.300 -0.271 0.000 1.191 7 I CB 1.724 39.602 38.000 -0.203 0.000 1.343 7 I HN 0.259 nan 8.210 nan 0.000 0.458 8 V N 7.172 126.815 119.914 -0.452 0.000 2.398 8 V HA 0.442 3.652 4.120 -1.516 0.000 0.286 8 V C -0.346 175.584 176.094 -0.275 0.000 1.026 8 V CA -0.639 61.375 62.300 -0.477 0.000 0.868 8 V CB 1.928 33.267 31.823 -0.806 0.000 0.982 8 V HN 0.459 nan 8.190 nan 0.000 0.443 9 L N 4.598 125.693 121.223 -0.214 0.000 2.365 9 L HA 0.935 4.365 4.340 -1.516 0.000 0.273 9 L C -0.021 176.839 176.870 -0.017 0.000 1.000 9 L CA -0.257 54.536 54.840 -0.078 0.000 0.819 9 L CB 1.929 43.933 42.059 -0.092 0.000 1.284 9 L HN 0.687 nan 8.230 nan 0.000 0.418 10 A N 4.059 126.941 122.820 0.103 0.000 2.978 10 A HA 0.591 4.001 4.320 -1.516 0.000 0.341 10 A C -1.168 176.613 177.584 0.329 0.000 1.105 10 A CA -0.302 51.840 52.037 0.175 0.000 0.819 10 A CB -0.396 18.631 19.000 0.047 0.000 1.080 10 A HN 0.758 nan 8.150 nan 0.000 0.476 11 H N 0.817 120.043 119.070 0.261 0.000 3.026 11 H HA 0.269 3.915 4.556 -1.517 0.000 0.352 11 H C 0.827 176.063 175.328 -0.153 0.000 1.090 11 H CA 0.257 56.348 56.048 0.071 0.000 1.268 11 H CB 2.408 32.203 29.762 0.055 0.000 1.816 11 H HN 0.469 nan 8.280 nan 0.000 0.518 12 S N 2.640 118.014 115.700 -0.543 0.000 2.428 12 S HA 0.000 3.561 4.470 -1.516 0.000 0.230 12 S C 0.273 174.827 174.600 -0.075 0.000 1.014 12 S CA 0.393 58.209 58.200 -0.640 0.000 0.957 12 S CB 0.258 62.869 63.200 -0.982 0.000 0.784 12 S HN 0.439 nan 8.310 nan 0.000 0.499 13 E N 1.936 122.253 120.200 0.195 0.000 2.134 13 E HA 0.287 3.727 4.350 -1.516 0.000 0.278 13 E C 0.702 177.218 176.600 -0.140 0.000 0.959 13 E CA -0.414 55.992 56.400 0.011 0.000 0.783 13 E CB 1.362 31.100 29.700 0.063 0.000 1.095 13 E HN 0.658 nan 8.360 nan 0.000 0.399 14 R N 0.447 120.775 120.500 -0.287 0.000 2.276 14 R HA -0.026 3.404 4.340 -1.516 0.000 0.203 14 R C 1.130 177.167 176.300 -0.438 0.000 1.017 14 R CA 1.014 56.683 56.100 -0.717 0.000 1.010 14 R CB -0.503 29.164 30.300 -1.056 0.000 0.900 14 R HN 0.298 nan 8.270 nan 0.000 0.469 15 T N -1.517 112.894 114.554 -0.239 0.000 3.194 15 T HA 0.033 3.473 4.350 -1.516 0.000 0.251 15 T C 0.728 175.367 174.700 -0.102 0.000 1.132 15 T CA 0.003 62.018 62.100 -0.142 0.000 1.028 15 T CB -0.099 68.713 68.868 -0.092 0.000 0.976 15 T HN 0.298 nan 8.240 nan 0.000 0.535 16 S N -0.221 115.385 115.700 -0.157 0.000 2.651 16 S HA 0.534 4.094 4.470 -1.516 0.000 0.291 16 S C 0.536 175.084 174.600 -0.087 0.000 1.141 16 S CA -0.958 57.136 58.200 -0.176 0.000 1.027 16 S CB 1.031 63.877 63.200 -0.591 0.000 1.043 16 S HN 0.075 nan 8.310 nan 0.000 0.530 17 F N 2.334 122.202 119.950 -0.136 0.000 2.202 17 F HA -0.110 3.506 4.527 -1.519 0.000 0.301 17 F C 2.104 177.834 175.800 -0.117 0.000 1.082 17 F CA 1.750 59.692 58.000 -0.097 0.000 1.313 17 F CB -0.454 38.498 39.000 -0.079 0.000 1.024 17 F HN 0.680 nan 8.300 nan 0.000 0.495 18 N N -0.600 118.014 118.700 -0.145 0.000 2.058 18 N HA -0.280 3.550 4.740 -1.516 0.000 0.191 18 N C 1.930 177.309 175.510 -0.218 0.000 1.037 18 N CA 1.805 54.740 53.050 -0.191 0.000 0.848 18 N CB -0.899 37.559 38.487 -0.049 0.000 1.021 18 N HN 0.407 nan 8.380 nan 0.000 0.422 19 Y N 1.757 121.872 120.300 -0.308 0.000 2.114 19 Y HA -0.242 3.398 4.550 -1.515 0.000 0.282 19 Y C 2.416 178.186 175.900 -0.217 0.000 1.165 19 Y CA 1.939 59.909 58.100 -0.217 0.000 1.148 19 Y CB -0.331 38.012 38.460 -0.194 0.000 0.972 19 Y HN 0.093 nan 8.280 nan 0.000 0.504 20 A N -0.498 122.275 122.820 -0.078 0.000 1.972 20 A HA -0.241 3.169 4.320 -1.516 0.000 0.219 20 A C 2.176 179.575 177.584 -0.307 0.000 1.169 20 A CA 1.891 53.827 52.037 -0.170 0.000 0.635 20 A CB -0.763 18.101 19.000 -0.227 0.000 0.810 20 A HN 0.600 nan 8.150 nan 0.000 0.446 21 M N -0.091 119.236 119.600 -0.454 0.000 2.319 21 M HA -0.091 3.479 4.480 -1.516 0.000 0.265 21 M C 1.927 178.150 176.300 -0.128 0.000 1.068 21 M CA 1.997 57.088 55.300 -0.349 0.000 1.118 21 M CB -0.144 32.153 32.600 -0.504 0.000 1.395 21 M HN 0.492 nan 8.290 nan 0.000 0.435 22 K N -0.419 119.849 120.400 -0.221 0.000 2.031 22 K HA -0.053 3.357 4.320 -1.516 0.000 0.205 22 K C 1.596 178.071 176.600 -0.208 0.000 1.049 22 K CA 1.517 57.678 56.287 -0.211 0.000 0.939 22 K CB -0.807 31.492 32.500 -0.335 0.000 0.717 22 K HN 0.186 nan 8.250 nan 0.000 0.438 23 E N 1.093 121.136 120.200 -0.262 0.000 2.070 23 E HA -0.234 3.206 4.350 -1.516 0.000 0.197 23 E C 2.113 178.651 176.600 -0.104 0.000 1.004 23 E CA 1.680 57.982 56.400 -0.163 0.000 0.805 23 E CB -0.661 28.985 29.700 -0.090 0.000 0.744 23 E HN 0.488 nan 8.360 nan 0.000 0.451 24 A N 1.780 124.551 122.820 -0.082 0.000 1.841 24 A HA -0.170 3.241 4.320 -1.516 0.000 0.216 24 A C 2.520 180.044 177.584 -0.099 0.000 1.199 24 A CA 2.782 54.790 52.037 -0.048 0.000 0.621 24 A CB -1.080 17.936 19.000 0.028 0.000 0.835 24 A HN 0.302 nan 8.150 nan 0.000 0.445 25 A N -0.376 122.403 122.820 -0.068 0.000 1.903 25 A HA -0.001 3.409 4.320 -1.516 0.000 0.219 25 A C 2.547 179.980 177.584 -0.252 0.000 1.191 25 A CA 2.961 54.848 52.037 -0.251 0.000 0.638 25 A CB -1.251 17.749 19.000 -0.001 0.000 0.823 25 A HN 1.255 nan 8.150 nan 0.000 0.451 26 A N -0.352 122.364 122.820 -0.173 0.000 1.845 26 A HA 0.141 3.551 4.320 -1.516 0.000 0.215 26 A C 2.584 180.091 177.584 -0.129 0.000 1.195 26 A CA 2.504 54.447 52.037 -0.158 0.000 0.616 26 A CB -1.288 17.632 19.000 -0.133 0.000 0.832 26 A HN 1.251 nan 8.150 nan 0.000 0.443 27 A N -0.339 122.419 122.820 -0.104 0.000 1.940 27 A HA 0.132 3.543 4.320 -1.516 0.000 0.219 27 A C 2.432 179.965 177.584 -0.084 0.000 1.176 27 A CA 2.173 54.165 52.037 -0.074 0.000 0.631 27 A CB -0.958 18.008 19.000 -0.056 0.000 0.814 27 A HN 1.166 nan 8.150 nan 0.000 0.446 28 A N -0.935 121.807 122.820 -0.129 0.000 2.067 28 A HA 0.127 3.538 4.320 -1.516 0.000 0.219 28 A C 2.080 179.574 177.584 -0.151 0.000 1.158 28 A CA 1.250 53.198 52.037 -0.149 0.000 0.661 28 A CB -0.366 18.498 19.000 -0.227 0.000 0.801 28 A HN 0.479 nan 8.150 nan 0.000 0.452 29 L N -1.245 119.868 121.223 -0.184 0.000 2.168 29 L HA -0.039 3.391 4.340 -1.516 0.000 0.203 29 L C 2.370 179.282 176.870 0.070 0.000 1.078 29 L CA 0.961 55.685 54.840 -0.192 0.000 0.780 29 L CB -0.235 41.574 42.059 -0.417 0.000 0.939 29 L HN 0.271 nan 8.230 nan 0.000 0.451 30 K N 0.084 120.502 120.400 0.030 0.000 2.147 30 K HA -0.187 3.223 4.320 -1.516 0.000 0.205 30 K C 2.019 178.653 176.600 0.058 0.000 1.049 30 K CA 1.014 57.338 56.287 0.062 0.000 0.936 30 K CB -0.081 32.429 32.500 0.018 0.000 0.722 30 K HN 0.147 nan 8.250 nan 0.000 0.446 31 K N 1.045 121.464 120.400 0.032 0.000 2.089 31 K HA -0.190 3.220 4.320 -1.516 0.000 0.210 31 K C 1.734 178.364 176.600 0.049 0.000 1.048 31 K CA 1.465 57.767 56.287 0.025 0.000 0.926 31 K CB -0.006 32.495 32.500 0.001 0.000 0.714 31 K HN -0.107 nan 8.250 nan 0.000 0.448 32 K N -1.102 119.365 120.400 0.113 0.000 2.444 32 K HA 0.028 3.438 4.320 -1.516 0.000 0.193 32 K C 0.683 177.315 176.600 0.054 0.000 1.024 32 K CA 0.691 57.053 56.287 0.126 0.000 1.077 32 K CB 0.628 33.281 32.500 0.254 0.000 0.833 32 K HN 0.416 nan 8.250 nan 0.000 0.517 33 G N -0.665 108.172 108.800 0.063 0.000 2.176 33 G HA2 -0.217 2.833 3.960 -1.516 0.000 0.232 33 G HA3 -0.217 2.833 3.960 -1.516 0.000 0.232 33 G C -0.391 174.479 174.900 -0.050 0.000 0.986 33 G CA -0.315 44.770 45.100 -0.026 0.000 0.643 33 G HN 0.195 nan 8.290 nan 0.000 0.522 34 W N 1.878 123.124 121.300 -0.089 0.000 2.223 34 W HA 0.462 4.212 4.660 -1.516 0.000 0.334 34 W C 0.948 177.417 176.519 -0.084 0.000 1.334 34 W CA 0.291 57.575 57.345 -0.102 0.000 1.246 34 W CB 0.522 29.916 29.460 -0.109 0.000 1.184 34 W HN 0.259 nan 8.180 nan 0.000 0.563 35 E N 2.413 122.699 120.200 0.144 0.000 2.283 35 E HA 0.348 3.788 4.350 -1.516 0.000 0.278 35 E C -1.338 175.333 176.600 0.118 0.000 1.027 35 E CA -0.329 56.125 56.400 0.090 0.000 0.843 35 E CB 1.060 30.781 29.700 0.035 0.000 1.062 35 E HN 0.239 nan 8.360 nan 0.000 0.401 36 V N 5.045 124.993 119.914 0.057 0.000 2.531 36 V HA 0.297 3.507 4.120 -1.516 0.000 0.301 36 V C -0.351 175.737 176.094 -0.009 0.000 1.034 36 V CA -0.779 61.529 62.300 0.014 0.000 0.865 36 V CB 1.823 33.627 31.823 -0.031 0.000 0.995 36 V HN 0.523 nan 8.190 nan 0.000 0.424 37 V N 4.128 124.031 119.914 -0.018 0.000 2.667 37 V HA 0.552 3.762 4.120 -1.516 0.000 0.308 37 V C -0.219 175.840 176.094 -0.058 0.000 1.048 37 V CA -0.679 61.609 62.300 -0.020 0.000 0.928 37 V CB 2.148 33.977 31.823 0.010 0.000 1.004 37 V HN 0.901 nan 8.190 nan 0.000 0.444 38 E N 1.237 121.403 120.200 -0.055 0.000 2.212 38 E HA 0.604 4.044 4.350 -1.516 0.000 0.268 38 E C -1.177 175.374 176.600 -0.082 0.000 0.902 38 E CA -0.487 55.858 56.400 -0.092 0.000 0.779 38 E CB 2.089 31.735 29.700 -0.090 0.000 1.172 38 E HN 0.617 nan 8.360 nan 0.000 0.409 39 S N 2.116 117.729 115.700 -0.145 0.000 2.542 39 S HA 0.099 3.660 4.470 -1.516 0.000 0.245 39 S C -0.922 173.571 174.600 -0.179 0.000 1.325 39 S CA -0.685 57.422 58.200 -0.156 0.000 1.176 39 S CB 0.495 63.553 63.200 -0.237 0.000 1.045 39 S HN 0.430 nan 8.310 nan 0.000 0.481 40 D N 3.893 124.247 120.400 -0.078 0.000 2.558 40 D HA 0.129 3.859 4.640 -1.516 0.000 0.221 40 D C 1.183 177.498 176.300 0.026 0.000 1.143 40 D CA -0.427 53.564 54.000 -0.015 0.000 1.010 40 D CB 0.109 40.938 40.800 0.048 0.000 1.068 40 D HN 0.230 nan 8.370 nan 0.000 0.511 41 L N 2.297 123.486 121.223 -0.058 0.000 2.030 41 L HA -0.290 3.140 4.340 -1.516 0.000 0.222 41 L C 1.811 178.715 176.870 0.057 0.000 1.082 41 L CA 1.800 56.601 54.840 -0.065 0.000 0.785 41 L CB -1.368 40.572 42.059 -0.199 0.000 0.895 41 L HN 0.489 nan 8.230 nan 0.000 0.439 42 Y N -1.115 119.220 120.300 0.058 0.000 2.224 42 Y HA -0.203 3.437 4.550 -1.517 0.000 0.289 42 Y C 2.357 178.307 175.900 0.083 0.000 1.146 42 Y CA 1.377 59.524 58.100 0.079 0.000 1.182 42 Y CB -0.513 37.995 38.460 0.079 0.000 0.983 42 Y HN 0.199 nan 8.280 nan 0.000 0.524 43 A N -0.133 122.830 122.820 0.239 0.000 1.898 43 A HA -0.146 3.265 4.320 -1.516 0.000 0.214 43 A C 2.067 179.730 177.584 0.133 0.000 1.183 43 A CA 1.529 53.667 52.037 0.168 0.000 0.622 43 A CB -0.723 18.367 19.000 0.151 0.000 0.824 43 A HN 0.444 nan 8.150 nan 0.000 0.444 44 M N -0.390 119.287 119.600 0.128 0.000 2.632 44 M HA -0.013 3.558 4.480 -1.516 0.000 0.256 44 M C 0.495 176.880 176.300 0.143 0.000 1.080 44 M CA 0.881 56.260 55.300 0.131 0.000 1.084 44 M CB -0.922 31.768 32.600 0.151 0.000 1.439 44 M HN 0.585 nan 8.290 nan 0.000 0.509 45 N N 1.526 120.308 118.700 0.137 0.000 2.629 45 N HA -0.219 3.611 4.740 -1.516 0.000 0.278 45 N C -1.041 174.542 175.510 0.121 0.000 1.102 45 N CA -0.333 52.782 53.050 0.108 0.000 0.759 45 N CB -0.387 38.147 38.487 0.078 0.000 0.911 45 N HN 0.293 nan 8.380 nan 0.000 0.553 46 F N 2.596 122.531 119.950 -0.025 0.000 2.438 46 F HA 0.301 3.918 4.527 -1.516 0.000 0.356 46 F C 0.646 176.429 175.800 -0.029 0.000 1.099 46 F CA -0.795 57.203 58.000 -0.003 0.000 1.185 46 F CB 0.527 39.543 39.000 0.027 0.000 1.115 46 F HN 0.287 nan 8.300 nan 0.000 0.526 47 N N 7.590 125.904 118.700 -0.644 0.000 2.438 47 N HA 0.141 3.971 4.740 -1.516 0.000 0.267 47 N C -2.226 172.869 175.510 -0.691 0.000 1.222 47 N CA -1.817 50.901 53.050 -0.554 0.000 0.930 47 N CB 0.924 39.139 38.487 -0.454 0.000 1.083 47 N HN 0.296 nan 8.380 nan 0.000 0.476 48 P HA 0.227 nan 4.420 nan 0.000 0.267 48 P C -0.309 176.950 177.300 -0.067 0.000 1.289 48 P CA 0.310 63.387 63.100 -0.038 0.000 0.866 48 P CB 0.295 32.001 31.700 0.010 0.000 1.309 49 I N 2.088 122.584 120.570 -0.123 0.000 2.321 49 I HA 0.273 3.533 4.170 -1.516 0.000 0.291 49 I C 0.957 177.006 176.117 -0.113 0.000 0.998 49 I CA -1.427 59.813 61.300 -0.101 0.000 1.227 49 I CB 1.250 39.198 38.000 -0.087 0.000 1.368 49 I HN -0.181 nan 8.210 nan 0.000 0.466 50 I N 3.977 124.459 120.570 -0.148 0.000 2.638 50 I HA 0.630 3.890 4.170 -1.516 0.000 0.286 50 I C 0.256 176.305 176.117 -0.114 0.000 1.088 50 I CA 0.268 61.437 61.300 -0.219 0.000 1.397 50 I CB 1.096 38.717 38.000 -0.632 0.000 1.414 50 I HN 0.787 nan 8.210 nan 0.000 0.566 51 S N 3.369 119.112 115.700 0.073 0.000 2.645 51 S HA 0.264 3.824 4.470 -1.516 0.000 0.268 51 S C 0.424 175.143 174.600 0.197 0.000 1.110 51 S CA -0.706 57.571 58.200 0.130 0.000 0.823 51 S CB 1.242 64.441 63.200 -0.002 0.000 1.091 51 S HN 0.977 nan 8.310 nan 0.000 0.466 52 R N 0.722 121.138 120.500 -0.139 0.000 2.211 52 R HA -0.003 3.427 4.340 -1.516 0.000 0.240 52 R C 1.189 177.426 176.300 -0.104 0.000 1.144 52 R CA 1.107 56.956 56.100 -0.419 0.000 0.992 52 R CB -0.510 29.136 30.300 -1.090 0.000 0.869 52 R HN 0.464 nan 8.270 nan 0.000 0.462 53 K N 0.936 121.301 120.400 -0.058 0.000 2.519 53 K HA -0.094 3.317 4.320 -1.516 0.000 0.196 53 K C 0.658 177.278 176.600 0.033 0.000 1.041 53 K CA 0.905 57.179 56.287 -0.022 0.000 0.954 53 K CB -0.025 32.453 32.500 -0.036 0.000 0.774 53 K HN 0.334 nan 8.250 nan 0.000 0.480 54 D N 0.373 120.840 120.400 0.112 0.000 2.312 54 D HA -0.047 3.684 4.640 -1.516 0.000 0.211 54 D C 0.134 176.493 176.300 0.098 0.000 0.964 54 D CA 0.597 54.681 54.000 0.140 0.000 0.877 54 D CB 0.153 41.136 40.800 0.304 0.000 0.924 54 D HN 0.093 nan 8.370 nan 0.000 0.515 55 I N 0.232 120.854 120.570 0.088 0.000 2.312 55 I HA 0.036 3.296 4.170 -1.516 0.000 0.290 55 I C 1.610 177.764 176.117 0.062 0.000 1.008 55 I CA -0.050 61.296 61.300 0.076 0.000 1.226 55 I CB 1.923 39.977 38.000 0.089 0.000 1.371 55 I HN -0.319 nan 8.210 nan 0.000 0.468 56 T N 4.077 118.685 114.554 0.090 0.000 2.674 56 T HA -0.016 3.424 4.350 -1.516 0.000 0.265 56 T C 1.142 175.891 174.700 0.082 0.000 1.039 56 T CA 1.708 63.859 62.100 0.085 0.000 1.150 56 T CB -0.100 68.826 68.868 0.098 0.000 0.864 56 T HN 0.802 nan 8.240 nan 0.000 0.427 57 G N 1.395 110.259 108.800 0.106 0.000 2.783 57 G HA2 0.393 3.444 3.960 -1.516 0.000 0.182 57 G HA3 0.393 3.444 3.960 -1.516 0.000 0.182 57 G C -0.137 174.751 174.900 -0.020 0.000 1.516 57 G CA -0.479 44.644 45.100 0.038 0.000 1.079 57 G HN 0.447 nan 8.290 nan 0.000 0.573 58 K N 0.147 120.513 120.400 -0.056 0.000 2.202 58 K HA 0.279 3.690 4.320 -1.516 0.000 0.264 58 K C -0.147 176.427 176.600 -0.043 0.000 1.010 58 K CA -0.211 56.049 56.287 -0.045 0.000 0.940 58 K CB 0.772 33.245 32.500 -0.045 0.000 0.983 58 K HN 0.308 nan 8.250 nan 0.000 0.475 59 L N 1.650 122.872 121.223 -0.002 0.000 2.488 59 L HA 0.221 3.651 4.340 -1.516 0.000 0.249 59 L C 1.721 178.607 176.870 0.027 0.000 1.151 59 L CA -0.817 54.053 54.840 0.050 0.000 0.806 59 L CB 0.220 42.363 42.059 0.139 0.000 1.261 59 L HN 0.673 nan 8.230 nan 0.000 0.484 60 K N 0.193 120.619 120.400 0.043 0.000 2.098 60 K HA -0.023 3.387 4.320 -1.516 0.000 0.203 60 K C 0.010 176.626 176.600 0.027 0.000 1.051 60 K CA 1.336 57.629 56.287 0.011 0.000 0.957 60 K CB 0.161 32.654 32.500 -0.012 0.000 0.738 60 K HN 0.552 nan 8.250 nan 0.000 0.447 61 D N -0.111 120.328 120.400 0.065 0.000 2.735 61 D HA 0.234 3.964 4.640 -1.516 0.000 0.291 61 D C -2.203 174.166 176.300 0.116 0.000 1.205 61 D CA -1.859 52.179 54.000 0.063 0.000 0.777 61 D CB 1.062 41.882 40.800 0.034 0.000 1.234 61 D HN -0.143 nan 8.370 nan 0.000 0.520 62 P HA -0.143 nan 4.420 nan 0.000 0.217 62 P C 0.997 178.347 177.300 0.083 0.000 1.148 62 P CA 1.135 64.288 63.100 0.088 0.000 0.834 62 P CB 0.397 32.116 31.700 0.031 0.000 0.783 63 A N -1.782 121.078 122.820 0.067 0.000 2.132 63 A HA 0.032 3.442 4.320 -1.516 0.000 0.213 63 A C 1.396 179.021 177.584 0.069 0.000 1.154 63 A CA 0.719 52.788 52.037 0.053 0.000 0.753 63 A CB -0.717 18.302 19.000 0.032 0.000 0.826 63 A HN 0.166 nan 8.150 nan 0.000 0.469 64 N N -0.740 118.011 118.700 0.086 0.000 2.679 64 N HA 0.232 4.062 4.740 -1.516 0.000 0.302 64 N C -0.960 174.618 175.510 0.112 0.000 1.941 64 N CA -0.582 52.516 53.050 0.080 0.000 0.875 64 N CB -0.221 38.289 38.487 0.038 0.000 1.278 64 N HN 0.134 nan 8.380 nan 0.000 0.490 65 F N 1.376 121.335 119.950 0.015 0.000 2.578 65 F HA 0.262 3.879 4.527 -1.516 0.000 0.381 65 F C 0.075 175.900 175.800 0.041 0.000 1.069 65 F CA 0.453 58.468 58.000 0.025 0.000 1.231 65 F CB 0.703 39.724 39.000 0.035 0.000 1.086 65 F HN 0.280 nan 8.300 nan 0.000 0.564 66 Q N 5.404 124.798 119.800 -0.677 0.000 2.337 66 Q HA 0.165 3.595 4.340 -1.516 0.000 0.264 66 Q C -0.075 175.511 176.000 -0.690 0.000 1.007 66 Q CA -0.488 55.033 55.803 -0.469 0.000 0.727 66 Q CB 0.974 29.575 28.738 -0.228 0.000 1.256 66 Q HN 0.754 nan 8.270 nan 0.000 0.467 67 Y N 5.377 125.309 120.300 -0.612 0.000 2.145 67 Y HA -0.108 3.532 4.550 -1.516 0.000 0.286 67 Y C -1.110 174.677 175.900 -0.188 0.000 1.145 67 Y CA 2.078 59.931 58.100 -0.411 0.000 1.148 67 Y CB -0.472 37.942 38.460 -0.077 0.000 0.981 67 Y HN 0.616 nan 8.280 nan 0.000 0.507 68 P HA -0.318 nan 4.420 nan 0.000 0.213 68 P C 1.472 178.740 177.300 -0.053 0.000 1.176 68 P CA 2.917 66.060 63.100 0.070 0.000 0.919 68 P CB -0.398 31.368 31.700 0.111 0.000 0.791 69 A N -0.213 122.552 122.820 -0.092 0.000 1.858 69 A HA -0.237 3.173 4.320 -1.516 0.000 0.216 69 A C 2.207 179.702 177.584 -0.148 0.000 1.190 69 A CA 1.763 53.745 52.037 -0.092 0.000 0.617 69 A CB -1.351 17.595 19.000 -0.090 0.000 0.827 69 A HN 0.125 nan 8.150 nan 0.000 0.443 70 E N 0.584 120.629 120.200 -0.259 0.000 2.097 70 E HA -0.191 3.249 4.350 -1.516 0.000 0.196 70 E C 2.476 178.947 176.600 -0.216 0.000 1.000 70 E CA 1.793 58.052 56.400 -0.235 0.000 0.804 70 E CB -0.568 28.930 29.700 -0.336 0.000 0.740 70 E HN 0.786 nan 8.360 nan 0.000 0.454 71 S N 0.599 116.062 115.700 -0.395 0.000 2.383 71 S HA -0.082 3.479 4.470 -1.516 0.000 0.227 71 S C 2.344 176.875 174.600 -0.115 0.000 1.026 71 S CA 1.090 59.071 58.200 -0.365 0.000 0.981 71 S CB -0.640 62.123 63.200 -0.728 0.000 0.818 71 S HN 0.038 nan 8.310 nan 0.000 0.472 72 V N 2.123 121.985 119.914 -0.087 0.000 2.307 72 V HA -0.101 3.109 4.120 -1.516 0.000 0.245 72 V C 2.469 178.603 176.094 0.066 0.000 1.045 72 V CA 1.669 63.979 62.300 0.016 0.000 1.024 72 V CB -0.959 30.861 31.823 -0.005 0.000 0.651 72 V HN 0.443 nan 8.190 nan 0.000 0.449 73 L N 1.287 122.511 121.223 0.003 0.000 1.989 73 L HA -0.155 3.275 4.340 -1.516 0.000 0.211 73 L C 2.505 179.391 176.870 0.026 0.000 1.071 73 L CA 2.573 57.415 54.840 0.003 0.000 0.749 73 L CB -1.208 40.833 42.059 -0.029 0.000 0.890 73 L HN 0.229 nan 8.230 nan 0.000 0.431 74 A N -1.356 121.477 122.820 0.021 0.000 1.917 74 A HA -0.337 3.073 4.320 -1.516 0.000 0.219 74 A C 2.342 179.985 177.584 0.098 0.000 1.182 74 A CA 2.127 54.205 52.037 0.069 0.000 0.633 74 A CB -1.392 17.633 19.000 0.041 0.000 0.819 74 A HN 0.717 nan 8.150 nan 0.000 0.448 75 Y N 0.775 121.057 120.300 -0.029 0.000 2.165 75 Y HA -0.192 3.451 4.550 -1.512 0.000 0.286 75 Y C 2.145 178.039 175.900 -0.010 0.000 1.155 75 Y CA 2.234 60.312 58.100 -0.036 0.000 1.164 75 Y CB -0.262 38.165 38.460 -0.055 0.000 0.978 75 Y HN 0.308 nan 8.280 nan 0.000 0.513 76 K N -0.132 120.150 120.400 -0.197 0.000 2.155 76 K HA -0.114 3.296 4.320 -1.516 0.000 0.203 76 K C 1.599 178.094 176.600 -0.176 0.000 1.052 76 K CA 1.654 57.780 56.287 -0.269 0.000 0.948 76 K CB -0.088 32.361 32.500 -0.084 0.000 0.728 76 K HN 0.444 nan 8.250 nan 0.000 0.448 77 E N -0.244 119.933 120.200 -0.038 0.000 2.479 77 E HA 0.066 3.507 4.350 -1.516 0.000 0.193 77 E C 0.150 176.727 176.600 -0.038 0.000 1.049 77 E CA 0.035 56.474 56.400 0.066 0.000 0.870 77 E CB 0.717 30.585 29.700 0.280 0.000 0.944 77 E HN 0.382 nan 8.360 nan 0.000 0.492 78 G N 1.916 110.641 108.800 -0.126 0.000 2.353 78 G HA2 -0.274 2.776 3.960 -1.516 0.000 0.294 78 G HA3 -0.274 2.776 3.960 -1.516 0.000 0.294 78 G C -0.216 174.454 174.900 -0.385 0.000 1.077 78 G CA 0.199 45.163 45.100 -0.226 0.000 1.098 78 G HN 0.459 nan 8.290 nan 0.000 0.511 79 H N -1.138 117.910 119.070 -0.037 0.000 2.649 79 H HA 0.383 4.029 4.556 -1.517 0.000 0.258 79 H C 1.205 176.531 175.328 -0.004 0.000 1.165 79 H CA -0.549 55.489 56.048 -0.018 0.000 1.006 79 H CB 0.460 30.213 29.762 -0.016 0.000 1.743 79 H HN 0.441 nan 8.280 nan 0.000 0.609 80 L N 0.811 122.070 121.223 0.060 0.000 2.371 80 L HA 0.151 3.581 4.340 -1.516 0.000 0.272 80 L C 0.767 177.658 176.870 0.035 0.000 1.124 80 L CA -0.559 54.313 54.840 0.054 0.000 0.816 80 L CB 1.056 43.145 42.059 0.050 0.000 1.129 80 L HN 0.191 nan 8.230 nan 0.000 0.448 81 S N 4.323 120.048 115.700 0.041 0.000 2.810 81 S HA -0.034 3.527 4.470 -1.516 0.000 0.329 81 S C -1.068 173.547 174.600 0.024 0.000 1.231 81 S CA -0.952 57.265 58.200 0.028 0.000 1.042 81 S CB 0.482 63.696 63.200 0.024 0.000 0.756 81 S HN 0.470 nan 8.310 nan 0.000 0.504 82 P HA -0.208 nan 4.420 nan 0.000 0.216 82 P C 1.037 178.365 177.300 0.048 0.000 1.154 82 P CA 1.829 64.943 63.100 0.025 0.000 0.865 82 P CB -0.223 31.490 31.700 0.021 0.000 0.789 83 D N 0.154 120.590 120.400 0.059 0.000 2.144 83 D HA -0.165 3.566 4.640 -1.516 0.000 0.199 83 D C 2.148 178.542 176.300 0.157 0.000 0.984 83 D CA 0.979 55.050 54.000 0.119 0.000 0.834 83 D CB -1.403 39.463 40.800 0.109 0.000 0.955 83 D HN 0.243 nan 8.370 nan 0.000 0.465 84 I N 0.434 121.062 120.570 0.097 0.000 2.179 84 I HA -0.246 3.014 4.170 -1.516 0.000 0.242 84 I C 2.489 178.611 176.117 0.008 0.000 1.088 84 I CA 0.810 62.148 61.300 0.063 0.000 1.357 84 I CB -0.158 37.861 38.000 0.032 0.000 1.051 84 I HN -0.048 nan 8.210 nan 0.000 0.409 85 V N 1.150 121.070 119.914 0.010 0.000 2.295 85 V HA -0.315 2.895 4.120 -1.516 0.000 0.246 85 V C 2.773 178.884 176.094 0.029 0.000 1.049 85 V CA 1.932 64.227 62.300 -0.007 0.000 1.024 85 V CB -1.225 30.600 31.823 0.004 0.000 0.648 85 V HN 0.502 nan 8.190 nan 0.000 0.447 86 A N 0.142 123.002 122.820 0.066 0.000 1.869 86 A HA -0.299 3.111 4.320 -1.516 0.000 0.218 86 A C 2.193 179.852 177.584 0.125 0.000 1.203 86 A CA 2.238 54.333 52.037 0.096 0.000 0.638 86 A CB -0.625 18.444 19.000 0.115 0.000 0.831 86 A HN 0.560 nan 8.150 nan 0.000 0.450 87 E N -0.224 120.066 120.200 0.150 0.000 2.058 87 E HA -0.232 3.209 4.350 -1.516 0.000 0.194 87 E C 2.170 178.883 176.600 0.188 0.000 0.997 87 E CA 1.540 58.066 56.400 0.209 0.000 0.801 87 E CB -0.634 29.182 29.700 0.194 0.000 0.746 87 E HN 0.811 nan 8.360 nan 0.000 0.450 88 Q N 0.482 120.308 119.800 0.043 0.000 2.181 88 Q HA -0.133 3.297 4.340 -1.516 0.000 0.205 88 Q C 2.126 178.283 176.000 0.261 0.000 0.980 88 Q CA 1.180 56.985 55.803 0.003 0.000 0.862 88 Q CB -0.065 28.268 28.738 -0.675 0.000 0.905 88 Q HN 0.189 nan 8.270 nan 0.000 0.429 89 K N 0.475 120.976 120.400 0.168 0.000 2.155 89 K HA -0.084 3.327 4.320 -1.516 0.000 0.203 89 K C 1.869 178.577 176.600 0.181 0.000 1.052 89 K CA 0.829 57.224 56.287 0.180 0.000 0.948 89 K CB 0.143 32.714 32.500 0.117 0.000 0.728 89 K HN 0.104 nan 8.250 nan 0.000 0.448 90 K N 0.510 121.018 120.400 0.180 0.000 2.097 90 K HA -0.116 3.295 4.320 -1.516 0.000 0.205 90 K C 1.931 178.640 176.600 0.182 0.000 1.050 90 K CA 0.726 57.109 56.287 0.160 0.000 0.938 90 K CB -0.059 32.536 32.500 0.158 0.000 0.718 90 K HN -0.020 nan 8.250 nan 0.000 0.442 91 L N 2.069 123.449 121.223 0.263 0.000 2.109 91 L HA -0.103 3.327 4.340 -1.516 0.000 0.207 91 L C 1.919 178.873 176.870 0.141 0.000 1.086 91 L CA 1.685 56.670 54.840 0.242 0.000 0.760 91 L CB -0.357 41.950 42.059 0.413 0.000 0.910 91 L HN 0.155 nan 8.230 nan 0.000 0.437 92 E N -0.703 119.646 120.200 0.247 0.000 2.031 92 E HA -0.204 3.237 4.350 -1.516 0.000 0.193 92 E C 1.998 178.668 176.600 0.116 0.000 0.994 92 E CA 1.325 57.843 56.400 0.196 0.000 0.800 92 E CB -0.211 29.650 29.700 0.267 0.000 0.752 92 E HN 0.545 nan 8.360 nan 0.000 0.447 93 A N 1.075 123.962 122.820 0.111 0.000 2.167 93 A HA 0.210 3.620 4.320 -1.516 0.000 0.214 93 A C 1.211 178.833 177.584 0.063 0.000 1.151 93 A CA 0.524 52.606 52.037 0.075 0.000 0.735 93 A CB -0.042 18.998 19.000 0.067 0.000 0.802 93 A HN 0.199 nan 8.150 nan 0.000 0.467 94 A N 0.461 123.327 122.820 0.077 0.000 2.409 94 A HA 0.413 3.824 4.320 -1.516 0.000 0.267 94 A C 0.307 177.953 177.584 0.103 0.000 1.127 94 A CA -0.131 51.957 52.037 0.085 0.000 0.795 94 A CB 0.215 19.265 19.000 0.085 0.000 1.061 94 A HN 0.325 nan 8.150 nan 0.000 0.502 95 D N 0.953 121.418 120.400 0.108 0.000 2.301 95 D HA 0.104 3.834 4.640 -1.516 0.000 0.206 95 D C 0.098 176.582 176.300 0.307 0.000 0.979 95 D CA 0.758 54.832 54.000 0.123 0.000 0.874 95 D CB 0.234 40.938 40.800 -0.160 0.000 0.968 95 D HN 0.415 nan 8.370 nan 0.000 0.510 96 L N 0.569 121.960 121.223 0.280 0.000 2.401 96 L HA 0.454 3.884 4.340 -1.516 0.000 0.266 96 L C -1.563 175.349 176.870 0.071 0.000 0.991 96 L CA -0.719 54.285 54.840 0.273 0.000 0.818 96 L CB 2.583 44.772 42.059 0.216 0.000 1.321 96 L HN -0.336 nan 8.230 nan 0.000 0.413 97 V N 5.935 125.851 119.914 0.003 0.000 2.525 97 V HA 0.522 3.732 4.120 -1.516 0.000 0.299 97 V C -0.329 175.598 176.094 -0.278 0.000 1.034 97 V CA -0.368 61.815 62.300 -0.195 0.000 0.863 97 V CB 1.631 33.314 31.823 -0.234 0.000 0.999 97 V HN 0.622 nan 8.190 nan 0.000 0.423 98 I N 4.770 125.119 120.570 -0.368 0.000 2.378 98 I HA 0.497 3.757 4.170 -1.516 0.000 0.291 98 I C -1.087 174.785 176.117 -0.409 0.000 0.992 98 I CA -0.294 60.868 61.300 -0.229 0.000 1.154 98 I CB 1.665 39.623 38.000 -0.071 0.000 1.315 98 I HN 0.429 nan 8.210 nan 0.000 0.448 99 F N 4.535 124.496 119.950 0.018 0.000 2.361 99 F HA 0.388 4.017 4.527 -1.498 0.000 0.364 99 F C 0.311 176.128 175.800 0.028 0.000 1.117 99 F CA -0.657 57.379 58.000 0.060 0.000 1.071 99 F CB 1.217 40.349 39.000 0.220 0.000 1.188 99 F HN 0.382 nan 8.300 nan 0.000 0.464 100 Q N 5.478 125.341 119.800 0.106 0.000 2.314 100 Q HA 0.633 4.063 4.340 -1.516 0.000 0.259 100 Q C -1.386 174.684 176.000 0.117 0.000 0.951 100 Q CA -0.471 55.306 55.803 -0.044 0.000 0.909 100 Q CB 0.782 29.455 28.738 -0.107 0.000 1.236 100 Q HN 0.502 nan 8.270 nan 0.000 0.444 101 F N 1.533 121.465 119.950 -0.030 0.000 2.703 101 F HA 0.749 4.357 4.527 -1.530 0.000 0.308 101 F C -3.020 172.781 175.800 0.002 0.000 1.126 101 F CA -2.620 55.386 58.000 0.010 0.000 0.959 101 F CB 0.764 39.767 39.000 0.005 0.000 1.297 101 F HN 0.317 nan 8.300 nan 0.000 0.441 102 P HA 0.285 nan 4.420 nan 0.000 0.280 102 P C -0.724 176.749 177.300 0.287 0.000 1.244 102 P CA -0.169 63.027 63.100 0.159 0.000 0.784 102 P CB 1.337 33.108 31.700 0.119 0.000 0.913 103 L N 3.611 124.911 121.223 0.129 0.000 2.410 103 L HA 0.158 3.589 4.340 -1.516 0.000 0.273 103 L C -0.127 176.752 176.870 0.016 0.000 1.144 103 L CA 0.852 55.776 54.840 0.140 0.000 0.863 103 L CB -0.195 41.844 42.059 -0.033 0.000 1.140 103 L HN 0.318 nan 8.230 nan 0.000 0.463 104 Q N 4.625 124.460 119.800 0.057 0.000 2.310 104 Q HA 0.198 3.629 4.340 -1.516 0.000 0.270 104 Q C -1.131 174.965 176.000 0.160 0.000 1.025 104 Q CA -0.642 55.187 55.803 0.044 0.000 0.772 104 Q CB 1.171 29.975 28.738 0.110 0.000 1.253 104 Q HN 0.752 nan 8.270 nan 0.000 0.450 105 W N 3.332 124.613 121.300 -0.031 0.000 6.719 105 W HA -0.287 3.459 4.660 -1.524 0.000 0.406 105 W C -0.626 176.034 176.519 0.235 0.000 1.551 105 W CA 0.517 57.914 57.345 0.087 0.000 1.103 105 W CB -1.667 27.865 29.460 0.120 0.000 2.735 105 W HN 0.857 nan 8.180 nan 0.000 1.586 106 F N -1.396 118.640 119.950 0.145 0.000 3.043 106 F HA -0.150 3.461 4.527 -1.526 0.000 0.290 106 F C 1.154 177.031 175.800 0.129 0.000 0.844 106 F CA 1.235 59.309 58.000 0.123 0.000 1.184 106 F CB -1.531 37.543 39.000 0.123 0.000 1.246 106 F HN 0.358 nan 8.300 nan 0.000 0.536 107 G N -1.176 107.748 108.800 0.206 0.000 2.494 107 G HA2 0.553 3.603 3.960 -1.516 0.000 0.308 107 G HA3 0.553 3.603 3.960 -1.516 0.000 0.308 107 G C -0.775 174.144 174.900 0.032 0.000 1.263 107 G CA -0.181 45.003 45.100 0.140 0.000 0.840 107 G HN 0.801 nan 8.290 nan 0.000 0.479 108 V N -0.664 119.160 119.914 -0.149 0.000 2.715 108 V HA 0.576 3.787 4.120 -1.516 0.000 0.299 108 V C -2.173 173.802 176.094 -0.198 0.000 1.054 108 V CA -1.517 60.511 62.300 -0.453 0.000 1.077 108 V CB 0.529 32.035 31.823 -0.528 0.000 0.972 108 V HN 0.495 nan 8.190 nan 0.000 0.484 109 P HA 0.085 nan 4.420 nan 0.000 0.264 109 P C 0.855 178.114 177.300 -0.068 0.000 1.179 109 P CA 0.824 63.895 63.100 -0.049 0.000 0.763 109 P CB 0.529 32.218 31.700 -0.019 0.000 0.806 110 A N 3.600 126.411 122.820 -0.016 0.000 2.032 110 A HA -0.210 3.200 4.320 -1.516 0.000 0.221 110 A C 1.946 179.500 177.584 -0.050 0.000 1.165 110 A CA 1.462 53.483 52.037 -0.026 0.000 0.645 110 A CB -1.315 17.680 19.000 -0.010 0.000 0.807 110 A HN 0.679 nan 8.150 nan 0.000 0.453 111 I N -1.407 119.113 120.570 -0.084 0.000 2.928 111 I HA -0.098 3.163 4.170 -1.516 0.000 0.266 111 I C 2.002 178.062 176.117 -0.096 0.000 1.234 111 I CA 0.687 61.930 61.300 -0.095 0.000 1.483 111 I CB 0.100 37.940 38.000 -0.266 0.000 1.097 111 I HN 0.384 nan 8.210 nan 0.000 0.455 112 L N 0.752 121.856 121.223 -0.198 0.000 2.168 112 L HA -0.047 3.383 4.340 -1.516 0.000 0.203 112 L C 2.243 178.884 176.870 -0.383 0.000 1.078 112 L CA 1.628 56.237 54.840 -0.386 0.000 0.780 112 L CB -0.731 41.020 42.059 -0.513 0.000 0.939 112 L HN -0.028 nan 8.230 nan 0.000 0.451 113 K N 0.100 120.407 120.400 -0.156 0.000 2.000 113 K HA -0.167 3.244 4.320 -1.516 0.000 0.218 113 K C 2.004 178.629 176.600 0.042 0.000 1.053 113 K CA 2.113 58.419 56.287 0.030 0.000 0.946 113 K CB -1.271 31.242 32.500 0.020 0.000 0.723 113 K HN 0.401 nan 8.250 nan 0.000 0.446 114 G N -0.523 108.298 108.800 0.035 0.000 2.503 114 G HA2 -0.305 2.745 3.960 -1.516 0.000 0.221 114 G HA3 -0.305 2.745 3.960 -1.516 0.000 0.221 114 G C 1.444 176.471 174.900 0.211 0.000 1.131 114 G CA 1.069 46.224 45.100 0.091 0.000 0.756 114 G HN 0.630 nan 8.290 nan 0.000 0.572 115 W N 0.546 121.822 121.300 -0.040 0.000 2.388 115 W HA 0.075 3.820 4.660 -1.526 0.000 0.294 115 W C 2.055 178.426 176.519 -0.248 0.000 1.212 115 W CA 0.928 58.182 57.345 -0.152 0.000 1.271 115 W CB -0.145 28.939 29.460 -0.627 0.000 1.126 115 W HN 0.124 nan 8.180 nan 0.000 0.535 116 F N 1.096 121.011 119.950 -0.057 0.000 2.113 116 F HA -0.144 3.490 4.527 -1.488 0.000 0.297 116 F C 2.322 177.960 175.800 -0.269 0.000 1.103 116 F CA 1.939 59.645 58.000 -0.491 0.000 1.248 116 F CB -1.321 37.454 39.000 -0.375 0.000 0.999 116 F HN -0.049 nan 8.300 nan 0.000 0.475 117 E N -0.303 119.943 120.200 0.076 0.000 2.153 117 E HA -0.164 3.276 4.350 -1.516 0.000 0.194 117 E C 2.201 178.829 176.600 0.047 0.000 0.988 117 E CA 0.938 57.366 56.400 0.047 0.000 0.811 117 E CB -0.093 29.601 29.700 -0.009 0.000 0.746 117 E HN 0.438 nan 8.360 nan 0.000 0.466 118 R N -0.182 120.341 120.500 0.038 0.000 2.175 118 R HA 0.054 3.485 4.340 -1.516 0.000 0.202 118 R C 2.255 178.587 176.300 0.053 0.000 1.018 118 R CA 0.432 56.581 56.100 0.082 0.000 1.029 118 R CB 0.293 30.646 30.300 0.087 0.000 0.959 118 R HN 0.002 nan 8.270 nan 0.000 0.480 119 V N 0.379 120.225 119.914 -0.114 0.000 2.500 119 V HA -0.016 3.195 4.120 -1.516 0.000 0.243 119 V C 0.671 176.887 176.094 0.202 0.000 1.039 119 V CA 0.875 63.071 62.300 -0.173 0.000 1.053 119 V CB -0.192 31.182 31.823 -0.748 0.000 0.695 119 V HN 0.078 nan 8.190 nan 0.000 0.463 120 F N 2.372 122.356 119.950 0.057 0.000 2.678 120 F HA 0.304 3.913 4.527 -1.530 0.000 0.358 120 F C 0.391 176.317 175.800 0.211 0.000 1.256 120 F CA -1.198 56.953 58.000 0.252 0.000 1.278 120 F CB -1.156 38.041 39.000 0.328 0.000 1.681 120 F HN -0.020 nan 8.300 nan 0.000 0.661 121 I N 0.706 121.401 120.570 0.207 0.000 2.472 121 I HA 0.216 3.476 4.170 -1.516 0.000 0.290 121 I C 1.280 177.147 176.117 -0.416 0.000 1.016 121 I CA -0.581 60.708 61.300 -0.018 0.000 1.348 121 I CB 0.654 38.579 38.000 -0.125 0.000 1.417 121 I HN 0.365 nan 8.210 nan 0.000 0.521 122 G N 3.326 111.705 108.800 -0.702 0.000 2.568 122 G HA2 0.027 3.077 3.960 -1.516 0.000 0.231 122 G HA3 0.027 3.077 3.960 -1.516 0.000 0.231 122 G C 0.668 175.113 174.900 -0.758 0.000 1.261 122 G CA 0.357 44.671 45.100 -1.311 0.000 0.855 122 G HN 0.889 nan 8.290 nan 0.000 0.576 123 E N -0.467 119.305 120.200 -0.715 0.000 4.562 123 E HA -0.303 3.137 4.350 -1.516 0.000 0.293 123 E C 1.113 177.468 176.600 -0.408 0.000 0.724 123 E CA 2.044 58.219 56.400 -0.375 0.000 1.636 123 E CB -1.545 28.111 29.700 -0.074 0.000 1.797 123 E HN 0.547 nan 8.360 nan 0.000 0.420 124 F N -0.501 118.952 119.950 -0.828 0.000 2.315 124 F HA 0.460 4.077 4.527 -1.518 0.000 0.284 124 F C 1.876 177.269 175.800 -0.679 0.000 1.049 124 F CA 1.377 58.928 58.000 -0.749 0.000 1.323 124 F CB -0.173 38.217 39.000 -1.016 0.000 1.113 124 F HN 0.082 nan 8.300 nan 0.000 0.544 125 A N -1.193 121.234 122.820 -0.654 0.000 2.169 125 A HA 0.249 3.659 4.320 -1.516 0.000 0.210 125 A C -0.673 176.437 177.584 -0.789 0.000 1.168 125 A CA 0.490 51.956 52.037 -0.951 0.000 0.813 125 A CB -0.684 18.095 19.000 -0.369 0.000 0.861 125 A HN 0.593 nan 8.150 nan 0.000 0.481 126 Y N -3.855 116.075 120.300 -0.617 0.000 2.581 126 Y HA 0.696 4.342 4.550 -1.506 0.000 0.337 126 Y C -0.934 174.633 175.900 -0.555 0.000 1.108 126 Y CA -1.184 56.556 58.100 -0.600 0.000 1.033 126 Y CB 0.559 38.781 38.460 -0.398 0.000 1.318 126 Y HN -0.202 nan 8.280 nan 0.000 0.459 127 T N 2.937 117.250 114.554 -0.402 0.000 2.812 127 T HA 0.221 3.662 4.350 -1.516 0.000 0.282 127 T C -0.182 174.369 174.700 -0.247 0.000 0.990 127 T CA -0.396 61.509 62.100 -0.325 0.000 0.960 127 T CB 0.536 69.246 68.868 -0.262 0.000 0.948 127 T HN 0.699 nan 8.240 nan 0.000 0.438 128 Y N 1.582 121.870 120.300 -0.020 0.000 2.403 128 Y HA 0.038 3.677 4.550 -1.518 0.000 0.291 128 Y C 2.372 178.273 175.900 0.001 0.000 1.143 128 Y CA 0.860 58.964 58.100 0.007 0.000 1.257 128 Y CB -0.239 38.257 38.460 0.059 0.000 0.984 128 Y HN 0.793 nan 8.280 nan 0.000 0.550 129 A N -1.113 121.778 122.820 0.118 0.000 2.147 129 A HA 0.527 3.938 4.320 -1.516 0.000 0.211 129 A C 1.578 179.176 177.584 0.023 0.000 1.160 129 A CA 0.627 52.720 52.037 0.093 0.000 0.781 129 A CB -0.252 18.789 19.000 0.068 0.000 0.842 129 A HN 0.167 nan 8.150 nan 0.000 0.475 130 A N -0.044 122.734 122.820 -0.070 0.000 2.985 130 A HA 0.612 4.022 4.320 -1.516 0.000 0.303 130 A C 0.335 177.759 177.584 -0.266 0.000 1.048 130 A CA -0.496 51.463 52.037 -0.129 0.000 1.016 130 A CB -0.534 18.381 19.000 -0.142 0.000 1.118 130 A HN 0.392 nan 8.150 nan 0.000 0.529 131 M N -0.135 119.282 119.600 -0.306 0.000 2.245 131 M HA 0.181 3.752 4.480 -1.516 0.000 0.312 131 M C 0.837 176.818 176.300 -0.531 0.000 1.070 131 M CA 0.724 55.630 55.300 -0.657 0.000 1.162 131 M CB -0.155 32.059 32.600 -0.644 0.000 1.448 131 M HN 0.605 nan 8.290 nan 0.000 0.446 132 Y N -0.834 118.991 120.300 -0.790 0.000 2.835 132 Y HA -0.496 3.125 4.550 -1.547 0.000 0.470 132 Y C 1.580 177.104 175.900 -0.626 0.000 1.154 132 Y CA 1.938 59.573 58.100 -0.774 0.000 2.680 132 Y CB -1.919 36.159 38.460 -0.636 0.000 1.184 132 Y HN 0.772 nan 8.280 nan 0.000 0.622 133 D N 0.009 120.266 120.400 -0.238 0.000 2.370 133 D HA -0.228 3.502 4.640 -1.516 0.000 0.190 133 D C 1.196 177.464 176.300 -0.053 0.000 1.019 133 D CA 2.578 56.558 54.000 -0.034 0.000 0.869 133 D CB -0.211 40.629 40.800 0.066 0.000 0.944 133 D HN 0.483 nan 8.370 nan 0.000 0.456 134 K N 0.052 120.394 120.400 -0.097 0.000 2.500 134 K HA 0.298 3.708 4.320 -1.516 0.000 0.206 134 K C 0.804 177.298 176.600 -0.177 0.000 1.034 134 K CA -0.056 56.175 56.287 -0.093 0.000 1.179 134 K CB 0.598 33.062 32.500 -0.060 0.000 0.884 134 K HN 0.100 nan 8.250 nan 0.000 0.493 135 G N 2.282 110.924 108.800 -0.263 0.000 2.667 135 G HA2 0.087 3.137 3.960 -1.516 0.000 0.250 135 G HA3 0.087 3.137 3.960 -1.516 0.000 0.250 135 G C -1.750 172.921 174.900 -0.383 0.000 1.212 135 G CA -0.964 43.903 45.100 -0.390 0.000 0.874 135 G HN -0.097 nan 8.290 nan 0.000 0.561 136 P HA -0.059 nan 4.420 nan 0.000 0.219 136 P C 0.757 177.797 177.300 -0.433 0.000 1.146 136 P CA 0.925 63.693 63.100 -0.553 0.000 0.808 136 P CB 0.088 31.277 31.700 -0.852 0.000 0.779 137 F N -0.458 119.200 119.950 -0.486 0.000 2.660 137 F HA 0.223 3.835 4.527 -1.525 0.000 0.297 137 F C 1.849 177.449 175.800 -0.333 0.000 1.132 137 F CA -0.832 56.835 58.000 -0.556 0.000 1.372 137 F CB -1.009 37.256 39.000 -1.225 0.000 1.003 137 F HN -0.057 nan 8.300 nan 0.000 0.524 138 R N -1.001 119.461 120.500 -0.063 0.000 2.200 138 R HA -0.083 3.348 4.340 -1.516 0.000 0.234 138 R C 0.776 177.127 176.300 0.085 0.000 1.127 138 R CA 1.564 57.670 56.100 0.011 0.000 0.989 138 R CB -0.751 29.538 30.300 -0.018 0.000 0.869 138 R HN 0.069 nan 8.270 nan 0.000 0.459 139 S N -0.137 115.625 115.700 0.103 0.000 2.614 139 S HA 0.214 3.775 4.470 -1.516 0.000 0.230 139 S C -0.459 174.307 174.600 0.277 0.000 0.952 139 S CA -0.307 57.994 58.200 0.168 0.000 0.949 139 S CB 0.287 63.570 63.200 0.139 0.000 0.786 139 S HN 0.268 nan 8.310 nan 0.000 0.478 140 K N 1.159 121.730 120.400 0.285 0.000 2.385 140 K HA 0.501 3.911 4.320 -1.516 0.000 0.248 140 K C -0.802 176.117 176.600 0.532 0.000 0.955 140 K CA -0.690 55.858 56.287 0.434 0.000 0.816 140 K CB 1.753 34.456 32.500 0.337 0.000 1.250 140 K HN -0.051 nan 8.250 nan 0.000 0.434 141 K N 0.926 121.676 120.400 0.584 0.000 2.270 141 K HA 0.678 4.088 4.320 -1.516 0.000 0.255 141 K C -1.320 175.467 176.600 0.311 0.000 0.936 141 K CA -0.795 55.743 56.287 0.418 0.000 0.809 141 K CB 2.088 34.756 32.500 0.280 0.000 1.131 141 K HN 0.626 nan 8.250 nan 0.000 0.427 142 A N 1.789 124.703 122.820 0.157 0.000 2.401 142 A HA 0.719 4.130 4.320 -1.516 0.000 0.310 142 A C -1.517 176.130 177.584 0.105 0.000 1.075 142 A CA -0.755 51.258 52.037 -0.041 0.000 0.746 142 A CB 1.859 20.536 19.000 -0.539 0.000 1.277 142 A HN 0.452 nan 8.150 nan 0.000 0.425 143 V N 3.421 123.426 119.914 0.152 0.000 2.760 143 V HA 0.601 3.812 4.120 -1.516 0.000 0.309 143 V C -1.325 174.910 176.094 0.234 0.000 1.077 143 V CA -0.690 61.720 62.300 0.182 0.000 0.910 143 V CB 1.681 33.616 31.823 0.185 0.000 1.008 143 V HN 0.823 nan 8.190 nan 0.000 0.424 144 L N 5.020 126.343 121.223 0.166 0.000 2.289 144 L HA 0.597 4.027 4.340 -1.516 0.000 0.285 144 L C 0.162 176.958 176.870 -0.123 0.000 1.049 144 L CA -0.151 54.753 54.840 0.106 0.000 0.804 144 L CB 1.761 43.885 42.059 0.109 0.000 1.195 144 L HN 0.684 nan 8.230 nan 0.000 0.428 145 S N 4.766 120.290 115.700 -0.294 0.000 2.667 145 S HA 0.636 4.196 4.470 -1.516 0.000 0.304 145 S C -0.530 173.650 174.600 -0.699 0.000 1.135 145 S CA -0.512 57.364 58.200 -0.541 0.000 1.125 145 S CB 0.124 62.949 63.200 -0.625 0.000 0.996 145 S HN 0.413 nan 8.310 nan 0.000 0.474 146 I N 3.357 123.523 120.570 -0.672 0.000 2.693 146 I HA 0.569 3.829 4.170 -1.516 0.000 0.303 146 I C 0.237 176.064 176.117 -0.484 0.000 1.025 146 I CA -0.896 59.961 61.300 -0.738 0.000 1.086 146 I CB 2.459 40.053 38.000 -0.675 0.000 1.268 146 I HN 0.546 nan 8.210 nan 0.000 0.440 147 T N -0.015 114.324 114.554 -0.358 0.000 2.893 147 T HA 0.744 4.184 4.350 -1.516 0.000 0.291 147 T C -0.414 174.176 174.700 -0.183 0.000 1.028 147 T CA -0.647 61.316 62.100 -0.229 0.000 0.995 147 T CB 1.966 70.784 68.868 -0.083 0.000 1.051 147 T HN 0.784 nan 8.240 nan 0.000 0.470 148 T N -1.320 113.144 114.554 -0.151 0.000 2.916 148 T HA 0.677 4.118 4.350 -1.516 0.000 0.292 148 T C 1.306 176.015 174.700 0.015 0.000 1.064 148 T CA -0.342 61.712 62.100 -0.077 0.000 1.011 148 T CB 1.457 70.295 68.868 -0.049 0.000 1.152 148 T HN 0.834 nan 8.240 nan 0.000 0.510 149 G N 0.152 108.973 108.800 0.036 0.000 2.430 149 G HA2 0.382 3.432 3.960 -1.516 0.000 0.216 149 G HA3 0.382 3.432 3.960 -1.516 0.000 0.216 149 G C 0.769 175.743 174.900 0.124 0.000 1.146 149 G CA 0.105 45.249 45.100 0.074 0.000 0.793 149 G HN 1.098 nan 8.290 nan 0.000 0.537 150 G N 0.106 109.047 108.800 0.235 0.000 2.539 150 G HA2 0.421 3.471 3.960 -1.516 0.000 0.258 150 G HA3 0.421 3.471 3.960 -1.516 0.000 0.258 150 G C 0.235 175.347 174.900 0.352 0.000 1.202 150 G CA 0.506 45.806 45.100 0.334 0.000 0.851 150 G HN 0.599 nan 8.290 nan 0.000 0.556 151 S N -0.414 115.378 115.700 0.152 0.000 2.616 151 S HA 0.473 4.034 4.470 -1.516 0.000 0.277 151 S C 1.500 175.988 174.600 -0.186 0.000 1.234 151 S CA 0.041 58.254 58.200 0.022 0.000 1.028 151 S CB 1.632 64.773 63.200 -0.100 0.000 0.988 151 S HN 1.045 nan 8.310 nan 0.000 0.522 152 G N 0.792 109.124 108.800 -0.780 0.000 2.564 152 G HA2 -0.143 2.907 3.960 -1.516 0.000 0.216 152 G HA3 -0.143 2.907 3.960 -1.516 0.000 0.216 152 G C 1.303 175.924 174.900 -0.465 0.000 1.124 152 G CA 0.758 45.051 45.100 -1.343 0.000 0.764 152 G HN 0.747 nan 8.290 nan 0.000 0.550 153 S N -0.338 115.198 115.700 -0.274 0.000 2.371 153 S HA 0.050 3.610 4.470 -1.516 0.000 0.221 153 S C 2.403 176.911 174.600 -0.153 0.000 1.036 153 S CA 0.622 58.720 58.200 -0.170 0.000 0.965 153 S CB -0.227 62.887 63.200 -0.143 0.000 0.845 153 S HN 0.340 nan 8.310 nan 0.000 0.475 154 M N -0.125 119.357 119.600 -0.198 0.000 2.267 154 M HA -0.076 3.494 4.480 -1.516 0.000 0.263 154 M C 0.491 176.616 176.300 -0.293 0.000 1.063 154 M CA 1.357 56.465 55.300 -0.319 0.000 1.090 154 M CB -0.269 32.035 32.600 -0.495 0.000 1.392 154 M HN 0.394 nan 8.290 nan 0.000 0.422 155 Y N -0.303 120.001 120.300 0.007 0.000 2.625 155 Y HA 0.188 3.829 4.550 -1.516 0.000 0.285 155 Y C 1.256 177.175 175.900 0.030 0.000 1.168 155 Y CA -0.695 57.465 58.100 0.100 0.000 1.250 155 Y CB -0.161 38.412 38.460 0.187 0.000 1.130 155 Y HN 0.085 nan 8.280 nan 0.000 0.526 156 S N -1.472 114.268 115.700 0.067 0.000 2.745 156 S HA 0.324 3.884 4.470 -1.516 0.000 0.292 156 S C 1.015 175.637 174.600 0.037 0.000 1.127 156 S CA -0.703 57.520 58.200 0.039 0.000 1.007 156 S CB 0.634 63.824 63.200 -0.017 0.000 1.165 156 S HN 0.293 nan 8.310 nan 0.000 0.544 157 L N -0.172 121.066 121.223 0.025 0.000 2.353 157 L HA -0.073 3.357 4.340 -1.516 0.000 0.220 157 L C 2.146 179.017 176.870 0.002 0.000 1.133 157 L CA 1.182 56.032 54.840 0.018 0.000 0.798 157 L CB -0.688 41.379 42.059 0.014 0.000 0.922 157 L HN 0.714 nan 8.230 nan 0.000 0.445 158 Q N -0.825 118.969 119.800 -0.011 0.000 2.214 158 Q HA 0.203 3.633 4.340 -1.516 0.000 0.229 158 Q C 1.080 177.053 176.000 -0.044 0.000 0.835 158 Q CA -0.081 55.707 55.803 -0.025 0.000 0.953 158 Q CB 1.004 29.726 28.738 -0.027 0.000 1.131 158 Q HN 0.403 nan 8.270 nan 0.000 0.501 159 G N 0.713 109.481 108.800 -0.053 0.000 2.630 159 G HA2 -0.041 3.009 3.960 -1.516 0.000 0.236 159 G HA3 -0.041 3.009 3.960 -1.516 0.000 0.236 159 G C 0.672 175.512 174.900 -0.100 0.000 1.248 159 G CA -0.354 44.686 45.100 -0.100 0.000 0.844 159 G HN 0.277 nan 8.290 nan 0.000 0.588 160 I N -0.154 120.320 120.570 -0.161 0.000 2.423 160 I HA -0.142 3.119 4.170 -1.516 0.000 0.254 160 I C 2.161 178.232 176.117 -0.076 0.000 1.151 160 I CA 1.650 62.866 61.300 -0.141 0.000 1.421 160 I CB -0.363 37.516 38.000 -0.202 0.000 1.079 160 I HN 0.694 nan 8.210 nan 0.000 0.431 161 H N 0.108 119.083 119.070 -0.159 0.000 2.482 161 H HA 0.310 3.958 4.556 -1.513 0.000 0.286 161 H C 1.150 176.433 175.328 -0.075 0.000 1.017 161 H CA 0.137 56.091 56.048 -0.156 0.000 1.322 161 H CB 0.010 29.532 29.762 -0.400 0.000 1.426 161 H HN 0.458 nan 8.280 nan 0.000 0.546 162 G N 1.128 109.973 108.800 0.075 0.000 2.699 162 G HA2 -0.240 2.810 3.960 -1.516 0.000 0.686 162 G HA3 -0.240 2.810 3.960 -1.516 0.000 0.686 162 G C -1.129 173.858 174.900 0.144 0.000 1.301 162 G CA -0.443 44.701 45.100 0.073 0.000 0.816 162 G HN 0.338 nan 8.290 nan 0.000 0.595 163 D N -0.004 120.461 120.400 0.109 0.000 2.581 163 D HA 0.187 3.917 4.640 -1.516 0.000 0.238 163 D C 1.634 178.057 176.300 0.206 0.000 1.145 163 D CA 0.553 54.633 54.000 0.133 0.000 0.866 163 D CB 0.763 41.606 40.800 0.072 0.000 1.151 163 D HN 0.669 nan 8.370 nan 0.000 0.500 164 M N 4.019 123.779 119.600 0.266 0.000 2.557 164 M HA -0.034 3.536 4.480 -1.516 0.000 0.259 164 M C 1.061 177.476 176.300 0.192 0.000 1.086 164 M CA 1.065 56.534 55.300 0.281 0.000 1.096 164 M CB -0.100 32.660 32.600 0.266 0.000 1.424 164 M HN 0.314 nan 8.290 nan 0.000 0.488 165 N N -0.146 118.648 118.700 0.157 0.000 2.166 165 N HA -0.110 3.721 4.740 -1.516 0.000 0.186 165 N C 1.541 177.156 175.510 0.175 0.000 1.019 165 N CA 1.724 54.858 53.050 0.140 0.000 0.856 165 N CB -0.130 38.411 38.487 0.091 0.000 0.993 165 N HN 0.355 nan 8.380 nan 0.000 0.426 166 V N 1.617 121.620 119.914 0.148 0.000 2.591 166 V HA -0.086 3.124 4.120 -1.516 0.000 0.249 166 V C 2.219 178.450 176.094 0.227 0.000 1.053 166 V CA 0.874 63.263 62.300 0.149 0.000 1.068 166 V CB -0.244 31.621 31.823 0.070 0.000 0.689 166 V HN 0.205 nan 8.190 nan 0.000 0.462 167 I N -0.394 120.308 120.570 0.220 0.000 2.315 167 I HA -0.200 3.061 4.170 -1.516 0.000 0.248 167 I C 2.168 178.422 176.117 0.227 0.000 1.117 167 I CA 1.523 62.964 61.300 0.234 0.000 1.404 167 I CB -0.235 37.932 38.000 0.279 0.000 1.071 167 I HN 0.252 nan 8.210 nan 0.000 0.419 168 L N -0.138 121.218 121.223 0.223 0.000 2.395 168 L HA -0.131 3.299 4.340 -1.516 0.000 0.218 168 L C 2.351 179.361 176.870 0.234 0.000 1.130 168 L CA 0.529 55.488 54.840 0.199 0.000 0.826 168 L CB -0.409 41.751 42.059 0.168 0.000 0.941 168 L HN 0.525 nan 8.230 nan 0.000 0.451 169 W N 2.843 124.213 121.300 0.117 0.000 2.332 169 W HA -0.164 4.600 4.660 0.174 0.000 0.321 169 W C -0.881 175.711 176.519 0.121 0.000 1.219 169 W CA 1.515 58.942 57.345 0.137 0.000 1.277 169 W CB -1.616 27.910 29.460 0.110 0.000 1.161 169 W HN 0.078 nan 8.180 nan 0.000 0.476 170 P HA -0.209 nan 4.420 nan 0.000 0.217 170 P C 1.642 178.819 177.300 -0.206 0.000 1.148 170 P CA 2.363 65.352 63.100 -0.185 0.000 0.828 170 P CB -0.300 31.418 31.700 0.029 0.000 0.783 171 I N -1.296 119.218 120.570 -0.093 0.000 2.206 171 I HA -0.181 3.079 4.170 -1.516 0.000 0.239 171 I C 2.473 178.519 176.117 -0.118 0.000 1.078 171 I CA 1.394 62.627 61.300 -0.112 0.000 1.367 171 I CB -0.707 37.280 38.000 -0.022 0.000 1.078 171 I HN -0.143 nan 8.210 nan 0.000 0.413 172 Q N -0.277 119.515 119.800 -0.014 0.000 2.311 172 Q HA -0.120 3.310 4.340 -1.516 0.000 0.203 172 Q C 2.279 178.309 176.000 0.050 0.000 0.954 172 Q CA 1.477 57.339 55.803 0.098 0.000 0.885 172 Q CB 0.110 28.992 28.738 0.239 0.000 0.963 172 Q HN 0.462 nan 8.270 nan 0.000 0.471 173 S N -0.775 114.782 115.700 -0.239 0.000 2.370 173 S HA 0.020 3.580 4.470 -1.516 0.000 0.214 173 S C 1.933 176.317 174.600 -0.360 0.000 1.033 173 S CA 0.793 58.625 58.200 -0.612 0.000 0.941 173 S CB -0.335 62.002 63.200 -1.439 0.000 0.886 173 S HN 0.396 nan 8.310 nan 0.000 0.521 174 G N 1.048 109.592 108.800 -0.425 0.000 2.471 174 G HA2 0.066 3.116 3.960 -1.516 0.000 0.219 174 G HA3 0.066 3.116 3.960 -1.516 0.000 0.219 174 G C 1.288 176.023 174.900 -0.274 0.000 1.125 174 G CA 0.855 45.788 45.100 -0.277 0.000 0.775 174 G HN 0.569 nan 8.290 nan 0.000 0.548 175 I N -0.930 119.500 120.570 -0.233 0.000 3.132 175 I HA 0.173 3.433 4.170 -1.516 0.000 0.255 175 I C 2.420 178.558 176.117 0.035 0.000 1.118 175 I CA 0.074 61.238 61.300 -0.228 0.000 1.463 175 I CB -0.217 37.438 38.000 -0.576 0.000 1.356 175 I HN 0.034 nan 8.210 nan 0.000 0.463 176 L N 0.355 121.611 121.223 0.055 0.000 1.993 176 L HA -0.176 3.254 4.340 -1.516 0.000 0.206 176 L C 2.797 179.920 176.870 0.422 0.000 1.074 176 L CA 1.575 56.621 54.840 0.343 0.000 0.746 176 L CB -0.901 41.280 42.059 0.203 0.000 0.896 176 L HN 0.274 nan 8.230 nan 0.000 0.435 177 H N -0.140 118.962 119.070 0.054 0.000 2.387 177 H HA -0.231 3.399 4.556 -1.543 0.000 0.299 177 H C 1.928 177.237 175.328 -0.031 0.000 1.090 177 H CA 1.302 57.300 56.048 -0.084 0.000 1.332 177 H CB -0.312 29.032 29.762 -0.698 0.000 1.386 177 H HN 0.235 nan 8.280 nan 0.000 0.516 178 F N 0.091 119.876 119.950 -0.276 0.000 2.184 178 F HA -0.295 3.312 4.527 -1.533 0.000 0.301 178 F C 2.087 177.550 175.800 -0.561 0.000 1.076 178 F CA 1.699 59.270 58.000 -0.715 0.000 1.295 178 F CB -0.538 38.056 39.000 -0.677 0.000 1.026 178 F HN 0.254 nan 8.300 nan 0.000 0.494 179 C N 0.073 119.244 119.300 -0.214 0.000 2.618 179 C HA 0.431 3.981 4.460 -1.516 0.000 0.264 179 C C 1.961 176.668 174.990 -0.472 0.000 1.334 179 C CA 0.714 59.501 59.018 -0.385 0.000 1.731 179 C CB -0.819 26.752 27.740 -0.282 0.000 1.852 179 C HN 0.872 nan 8.230 nan 0.000 0.566 180 G N -0.353 108.269 108.800 -0.296 0.000 2.184 180 G HA2 -0.199 2.851 3.960 -1.516 0.000 0.206 180 G HA3 -0.199 2.851 3.960 -1.516 0.000 0.206 180 G C -0.044 174.882 174.900 0.043 0.000 0.995 180 G CA -0.578 44.410 45.100 -0.187 0.000 0.651 180 G HN 0.318 nan 8.290 nan 0.000 0.511 181 F N 2.273 122.350 119.950 0.212 0.000 2.578 181 F HA 0.350 3.961 4.527 -1.527 0.000 0.381 181 F C 1.378 177.346 175.800 0.279 0.000 1.069 181 F CA 0.368 58.525 58.000 0.262 0.000 1.231 181 F CB 0.542 39.709 39.000 0.280 0.000 1.086 181 F HN 0.170 nan 8.300 nan 0.000 0.564 182 Q N 2.122 122.174 119.800 0.422 0.000 2.297 182 Q HA 0.302 3.732 4.340 -1.516 0.000 0.267 182 Q C -0.832 175.344 176.000 0.293 0.000 1.006 182 Q CA -0.255 55.720 55.803 0.287 0.000 0.896 182 Q CB 1.054 29.883 28.738 0.152 0.000 1.186 182 Q HN 0.380 nan 8.270 nan 0.000 0.392 183 V N 5.420 125.495 119.914 0.267 0.000 2.347 183 V HA 0.278 3.489 4.120 -1.516 0.000 0.280 183 V C 0.087 176.271 176.094 0.150 0.000 1.021 183 V CA -0.528 61.918 62.300 0.244 0.000 0.847 183 V CB 0.684 32.718 31.823 0.351 0.000 0.990 183 V HN 0.637 nan 8.190 nan 0.000 0.444 184 L N 3.093 124.392 121.223 0.126 0.000 2.456 184 L HA 0.431 3.861 4.340 -1.516 0.000 0.257 184 L C 0.789 177.711 176.870 0.087 0.000 1.162 184 L CA -0.644 54.251 54.840 0.090 0.000 0.808 184 L CB 0.487 42.603 42.059 0.094 0.000 1.136 184 L HN 0.567 nan 8.230 nan 0.000 0.466 185 E N 1.280 121.521 120.200 0.067 0.000 2.467 185 E HA 0.012 3.452 4.350 -1.516 0.000 0.264 185 E C -2.249 174.390 176.600 0.064 0.000 1.020 185 E CA -1.185 55.249 56.400 0.056 0.000 0.945 185 E CB 0.067 29.796 29.700 0.049 0.000 0.942 185 E HN 0.306 nan 8.360 nan 0.000 0.449 186 P HA 0.062 nan 4.420 nan 0.000 0.286 186 P C -1.122 176.132 177.300 -0.076 0.000 1.269 186 P CA -0.450 62.637 63.100 -0.022 0.000 0.787 186 P CB 0.780 32.455 31.700 -0.043 0.000 0.920 187 Q N 2.875 122.581 119.800 -0.156 0.000 2.300 187 Q HA 0.224 3.654 4.340 -1.516 0.000 0.262 187 Q C -0.944 174.850 176.000 -0.344 0.000 1.109 187 Q CA 0.490 56.136 55.803 -0.263 0.000 0.905 187 Q CB -0.598 27.776 28.738 -0.607 0.000 1.280 187 Q HN 0.413 nan 8.270 nan 0.000 0.426 188 L N 3.876 124.925 121.223 -0.289 0.000 2.276 188 L HA 0.441 3.871 4.340 -1.516 0.000 0.286 188 L C -0.288 176.306 176.870 -0.461 0.000 1.024 188 L CA -0.542 54.027 54.840 -0.450 0.000 0.826 188 L CB 1.493 43.261 42.059 -0.485 0.000 1.211 188 L HN 0.457 nan 8.230 nan 0.000 0.422 189 T N 2.338 116.612 114.554 -0.467 0.000 2.929 189 T HA 0.402 3.842 4.350 -1.516 0.000 0.331 189 T C -0.341 174.167 174.700 -0.320 0.000 1.120 189 T CA -0.359 61.559 62.100 -0.304 0.000 0.973 189 T CB -0.126 68.626 68.868 -0.194 0.000 1.036 189 T HN 0.117 nan 8.240 nan 0.000 0.502 190 Y N 1.552 121.802 120.300 -0.083 0.000 2.298 190 Y HA 0.268 3.906 4.550 -1.520 0.000 0.329 190 Y C 1.469 177.341 175.900 -0.045 0.000 1.293 190 Y CA -0.793 57.277 58.100 -0.051 0.000 1.388 190 Y CB 0.532 38.988 38.460 -0.007 0.000 1.309 190 Y HN 0.795 nan 8.280 nan 0.000 0.544 191 S N 0.047 115.852 115.700 0.175 0.000 3.280 191 S HA -0.266 3.295 4.470 -1.516 0.000 0.349 191 S C 0.727 175.364 174.600 0.061 0.000 0.936 191 S CA 0.484 58.746 58.200 0.103 0.000 1.301 191 S CB -1.682 61.544 63.200 0.044 0.000 0.907 191 S HN 0.671 nan 8.310 nan 0.000 0.516 192 I N 1.634 122.201 120.570 -0.006 0.000 2.353 192 I HA 0.164 3.425 4.170 -1.516 0.000 0.248 192 I C 2.164 178.226 176.117 -0.092 0.000 1.119 192 I CA 1.542 62.763 61.300 -0.132 0.000 1.417 192 I CB -0.900 36.980 38.000 -0.200 0.000 1.078 192 I HN 0.655 nan 8.210 nan 0.000 0.421 193 G N -0.966 107.838 108.800 0.006 0.000 3.155 193 G HA2 -0.097 2.953 3.960 -1.516 0.000 0.213 193 G HA3 -0.097 2.953 3.960 -1.516 0.000 0.213 193 G C 1.056 175.863 174.900 -0.156 0.000 1.196 193 G CA 0.243 45.319 45.100 -0.041 0.000 0.846 193 G HN 0.555 nan 8.290 nan 0.000 0.516 194 H N -1.147 117.887 119.070 -0.059 0.000 3.680 194 H HA 0.078 3.724 4.556 -1.516 0.000 0.260 194 H C 0.023 175.317 175.328 -0.058 0.000 1.183 194 H CA -0.059 55.962 56.048 -0.046 0.000 1.159 194 H CB 1.090 30.835 29.762 -0.029 0.000 1.567 194 H HN 0.143 nan 8.280 nan 0.000 0.648 195 T N 4.753 119.309 114.554 0.004 0.000 2.780 195 T HA 0.215 3.655 4.350 -1.516 0.000 0.294 195 T C -2.256 172.400 174.700 -0.073 0.000 0.949 195 T CA -1.214 60.858 62.100 -0.046 0.000 1.074 195 T CB 1.821 70.621 68.868 -0.114 0.000 0.910 195 T HN 0.101 nan 8.240 nan 0.000 0.501 196 P HA 0.287 nan 4.420 nan 0.000 0.272 196 P C 0.766 178.040 177.300 -0.043 0.000 1.240 196 P CA -0.454 62.622 63.100 -0.040 0.000 0.791 196 P CB 0.400 32.087 31.700 -0.021 0.000 0.978 197 A N 2.374 125.177 122.820 -0.029 0.000 1.859 197 A HA -0.290 3.121 4.320 -1.516 0.000 0.218 197 A C 1.567 179.151 177.584 -0.001 0.000 1.242 197 A CA 2.799 54.827 52.037 -0.014 0.000 0.661 197 A CB -1.928 17.069 19.000 -0.005 0.000 0.842 197 A HN 0.699 nan 8.150 nan 0.000 0.455 198 D N -0.220 120.183 120.400 0.004 0.000 2.347 198 D HA 0.241 3.971 4.640 -1.516 0.000 0.215 198 D C 1.596 177.904 176.300 0.014 0.000 0.976 198 D CA 1.051 55.060 54.000 0.015 0.000 0.884 198 D CB -0.472 40.337 40.800 0.015 0.000 0.915 198 D HN 0.471 nan 8.370 nan 0.000 0.526 199 A N 1.272 124.091 122.820 -0.002 0.000 1.883 199 A HA -0.206 3.204 4.320 -1.516 0.000 0.217 199 A C 2.251 179.826 177.584 -0.015 0.000 1.186 199 A CA 1.364 53.395 52.037 -0.009 0.000 0.624 199 A CB -0.486 18.500 19.000 -0.023 0.000 0.822 199 A HN 0.147 nan 8.150 nan 0.000 0.444 200 R N -0.573 119.903 120.500 -0.040 0.000 2.092 200 R HA 0.037 3.467 4.340 -1.516 0.000 0.231 200 R C 1.985 178.357 176.300 0.120 0.000 1.119 200 R CA 1.326 57.398 56.100 -0.047 0.000 0.970 200 R CB -0.466 29.747 30.300 -0.145 0.000 0.864 200 R HN 0.563 nan 8.270 nan 0.000 0.440 201 I N 1.040 121.664 120.570 0.090 0.000 2.264 201 I HA -0.293 2.968 4.170 -1.516 0.000 0.248 201 I C 1.885 178.060 176.117 0.096 0.000 1.111 201 I CA 1.539 62.898 61.300 0.100 0.000 1.382 201 I CB -0.269 37.768 38.000 0.061 0.000 1.060 201 I HN 0.254 nan 8.210 nan 0.000 0.418 202 Q N 0.103 119.948 119.800 0.075 0.000 2.451 202 Q HA 0.052 3.482 4.340 -1.516 0.000 0.206 202 Q C 2.125 178.181 176.000 0.092 0.000 0.947 202 Q CA 0.606 56.451 55.803 0.069 0.000 0.937 202 Q CB 0.364 29.130 28.738 0.047 0.000 1.025 202 Q HN 0.555 nan 8.270 nan 0.000 0.511 203 I N -0.279 120.365 120.570 0.122 0.000 2.400 203 I HA -0.189 3.071 4.170 -1.516 0.000 0.248 203 I C 1.506 177.762 176.117 0.232 0.000 1.109 203 I CA 0.392 61.790 61.300 0.164 0.000 1.425 203 I CB 0.090 38.182 38.000 0.153 0.000 1.094 203 I HN 0.225 nan 8.210 nan 0.000 0.425 204 L N 0.536 121.911 121.223 0.253 0.000 2.127 204 L HA -0.202 3.228 4.340 -1.516 0.000 0.211 204 L C 2.491 179.453 176.870 0.154 0.000 1.089 204 L CA 1.821 56.771 54.840 0.182 0.000 0.757 204 L CB -1.284 40.842 42.059 0.112 0.000 0.899 204 L HN 0.308 nan 8.230 nan 0.000 0.434 205 E N -0.635 119.637 120.200 0.121 0.000 2.112 205 E HA -0.046 3.394 4.350 -1.516 0.000 0.190 205 E C 2.168 178.820 176.600 0.086 0.000 0.979 205 E CA 1.020 57.467 56.400 0.079 0.000 0.814 205 E CB -0.194 29.541 29.700 0.058 0.000 0.762 205 E HN 0.455 nan 8.360 nan 0.000 0.460 206 G N 0.522 109.394 108.800 0.120 0.000 2.432 206 G HA2 -0.242 2.808 3.960 -1.516 0.000 0.219 206 G HA3 -0.242 2.808 3.960 -1.516 0.000 0.219 206 G C 1.405 176.419 174.900 0.191 0.000 1.135 206 G CA 0.399 45.575 45.100 0.127 0.000 0.767 206 G HN 0.336 nan 8.290 nan 0.000 0.550 207 W N 1.485 122.778 121.300 -0.010 0.000 2.407 207 W HA -0.010 3.740 4.660 -1.517 0.000 0.305 207 W C 2.151 178.639 176.519 -0.051 0.000 1.196 207 W CA 1.001 58.323 57.345 -0.037 0.000 1.311 207 W CB 0.131 29.558 29.460 -0.056 0.000 1.135 207 W HN 0.181 nan 8.180 nan 0.000 0.514 208 K N 0.227 120.560 120.400 -0.112 0.000 2.280 208 K HA -0.182 3.228 4.320 -1.516 0.000 0.202 208 K C 1.914 178.420 176.600 -0.157 0.000 1.047 208 K CA 0.817 56.970 56.287 -0.224 0.000 0.942 208 K CB -0.194 32.241 32.500 -0.107 0.000 0.739 208 K HN -0.129 nan 8.250 nan 0.000 0.457 209 K N 1.922 122.281 120.400 -0.068 0.000 1.973 209 K HA -0.096 3.315 4.320 -1.516 0.000 0.210 209 K C 2.044 178.608 176.600 -0.059 0.000 1.045 209 K CA 1.290 57.557 56.287 -0.034 0.000 0.937 209 K CB -0.323 32.187 32.500 0.016 0.000 0.721 209 K HN 0.030 nan 8.250 nan 0.000 0.438 210 R N 0.173 120.640 120.500 -0.055 0.000 2.083 210 R HA -0.132 3.299 4.340 -1.516 0.000 0.237 210 R C 2.083 178.282 176.300 -0.169 0.000 1.137 210 R CA 1.429 57.492 56.100 -0.062 0.000 0.951 210 R CB -0.397 29.916 30.300 0.022 0.000 0.851 210 R HN 0.060 nan 8.270 nan 0.000 0.434 211 L N 1.966 122.960 121.223 -0.382 0.000 2.197 211 L HA -0.193 3.238 4.340 -1.516 0.000 0.215 211 L C 2.013 178.756 176.870 -0.211 0.000 1.095 211 L CA 1.693 56.257 54.840 -0.459 0.000 0.764 211 L CB -0.911 40.714 42.059 -0.724 0.000 0.897 211 L HN 0.322 nan 8.230 nan 0.000 0.436 212 E N -0.507 119.623 120.200 -0.117 0.000 2.118 212 E HA -0.174 3.266 4.350 -1.516 0.000 0.195 212 E C 0.812 177.460 176.600 0.079 0.000 0.992 212 E CA 1.275 57.671 56.400 -0.006 0.000 0.804 212 E CB -0.088 29.608 29.700 -0.007 0.000 0.741 212 E HN 0.676 nan 8.360 nan 0.000 0.458 213 N N 0.002 118.742 118.700 0.066 0.000 2.240 213 N HA 0.128 3.959 4.740 -1.516 0.000 0.240 213 N C 1.206 176.804 175.510 0.147 0.000 1.277 213 N CA -0.013 53.109 53.050 0.119 0.000 0.873 213 N CB 0.784 39.319 38.487 0.079 0.000 1.222 213 N HN 0.066 nan 8.380 nan 0.000 0.507 214 I N 0.510 121.159 120.570 0.132 0.000 2.264 214 I HA -0.214 3.046 4.170 -1.516 0.000 0.248 214 I C 2.055 178.312 176.117 0.233 0.000 1.111 214 I CA 1.337 62.711 61.300 0.123 0.000 1.382 214 I CB 0.117 38.130 38.000 0.022 0.000 1.060 214 I HN 0.395 nan 8.210 nan 0.000 0.418 215 W N 1.540 122.941 121.300 0.169 0.000 2.387 215 W HA -0.220 3.531 4.660 -1.514 0.000 0.272 215 W C 1.167 177.757 176.519 0.119 0.000 1.224 215 W CA 1.227 58.685 57.345 0.189 0.000 1.210 215 W CB -0.067 29.543 29.460 0.251 0.000 1.125 215 W HN 0.283 nan 8.180 nan 0.000 0.572 216 D N 0.170 120.654 120.400 0.141 0.000 2.349 216 D HA -0.003 3.727 4.640 -1.516 0.000 0.215 216 D C 0.354 176.643 176.300 -0.018 0.000 1.016 216 D CA 0.544 54.565 54.000 0.035 0.000 0.870 216 D CB -0.142 40.711 40.800 0.089 0.000 0.917 216 D HN 0.247 nan 8.370 nan 0.000 0.524 217 E N 0.520 120.713 120.200 -0.011 0.000 2.409 217 E HA 0.155 3.595 4.350 -1.516 0.000 0.257 217 E C 0.265 176.837 176.600 -0.046 0.000 1.150 217 E CA 0.224 56.618 56.400 -0.011 0.000 0.942 217 E CB 0.592 30.302 29.700 0.016 0.000 0.979 217 E HN 0.049 nan 8.360 nan 0.000 0.447 218 T N 0.125 114.667 114.554 -0.019 0.000 2.767 218 T HA 0.376 3.817 4.350 -1.516 0.000 0.284 218 T C -2.427 172.272 174.700 -0.001 0.000 0.973 218 T CA -2.209 59.880 62.100 -0.018 0.000 0.996 218 T CB 1.138 70.004 68.868 -0.003 0.000 0.927 218 T HN 0.096 nan 8.240 nan 0.000 0.456 219 P HA 0.088 nan 4.420 nan 0.000 0.267 219 P C -0.007 177.302 177.300 0.014 0.000 1.195 219 P CA -0.645 62.469 63.100 0.024 0.000 0.773 219 P CB 0.303 32.029 31.700 0.044 0.000 0.837 220 L N 2.120 123.331 121.223 -0.020 0.000 2.492 220 L HA 0.031 3.461 4.340 -1.516 0.000 0.280 220 L C 0.139 176.902 176.870 -0.178 0.000 1.240 220 L CA -0.006 54.764 54.840 -0.117 0.000 0.831 220 L CB -0.855 41.068 42.059 -0.228 0.000 1.100 220 L HN 0.330 nan 8.230 nan 0.000 0.505 221 Y N 2.224 122.346 120.300 -0.296 0.000 2.313 221 Y HA 0.466 4.113 4.550 -1.505 0.000 0.332 221 Y C -0.875 174.808 175.900 -0.363 0.000 1.071 221 Y CA -0.465 57.507 58.100 -0.214 0.000 1.169 221 Y CB 0.550 38.956 38.460 -0.090 0.000 1.192 221 Y HN 0.300 nan 8.280 nan 0.000 0.487 222 F N 3.650 123.099 119.950 -0.835 0.000 2.551 222 F HA 0.626 4.165 4.527 -1.648 0.000 0.316 222 F C 0.051 175.415 175.800 -0.728 0.000 1.089 222 F CA -1.244 56.436 58.000 -0.534 0.000 0.915 222 F CB 1.506 40.325 39.000 -0.302 0.000 1.186 222 F HN 0.670 nan 8.300 nan 0.000 0.456 223 A N 4.520 127.339 122.820 -0.002 0.000 2.553 223 A HA 0.358 3.768 4.320 -1.516 0.000 0.258 223 A C -2.361 175.375 177.584 0.253 0.000 1.069 223 A CA -0.829 51.316 52.037 0.180 0.000 0.767 223 A CB -0.982 18.242 19.000 0.373 0.000 0.997 223 A HN 0.397 nan 8.150 nan 0.000 0.512 224 P HA 0.083 nan 4.420 nan 0.000 0.270 224 P C 1.038 178.522 177.300 0.307 0.000 1.223 224 P CA 0.191 63.428 63.100 0.228 0.000 0.785 224 P CB 0.673 32.485 31.700 0.187 0.000 0.923 225 S N -0.349 115.502 115.700 0.252 0.000 2.428 225 S HA -0.139 3.421 4.470 -1.516 0.000 0.230 225 S C 1.790 176.587 174.600 0.328 0.000 1.014 225 S CA 1.098 59.486 58.200 0.313 0.000 0.957 225 S CB -1.421 61.879 63.200 0.166 0.000 0.784 225 S HN 0.547 nan 8.310 nan 0.000 0.499 226 S N 2.102 117.922 115.700 0.201 0.000 2.440 226 S HA -0.028 3.533 4.470 -1.516 0.000 0.238 226 S C 1.464 176.113 174.600 0.082 0.000 1.010 226 S CA 0.819 59.097 58.200 0.130 0.000 0.972 226 S CB -0.771 62.485 63.200 0.093 0.000 0.774 226 S HN 0.381 nan 8.310 nan 0.000 0.501 227 L N 0.042 121.298 121.223 0.054 0.000 2.551 227 L HA 0.399 3.829 4.340 -1.516 0.000 0.228 227 L C -0.012 176.589 176.870 -0.449 0.000 1.153 227 L CA 0.692 55.400 54.840 -0.221 0.000 0.851 227 L CB -0.828 41.003 42.059 -0.379 0.000 0.959 227 L HN 0.278 nan 8.230 nan 0.000 0.451 228 F N -1.737 118.223 119.950 0.016 0.000 2.538 228 F HA 0.341 3.961 4.527 -1.512 0.000 0.325 228 F C 0.492 176.310 175.800 0.030 0.000 1.066 228 F CA -1.272 56.745 58.000 0.030 0.000 0.946 228 F CB 0.959 40.005 39.000 0.076 0.000 1.199 228 F HN -0.262 nan 8.300 nan 0.000 0.473 229 D N 3.025 123.536 120.400 0.185 0.000 2.393 229 D HA 0.219 3.949 4.640 -1.516 0.000 0.232 229 D C -0.108 176.181 176.300 -0.017 0.000 1.192 229 D CA 0.123 54.156 54.000 0.055 0.000 0.882 229 D CB 0.965 41.756 40.800 -0.015 0.000 1.038 229 D HN 0.374 nan 8.370 nan 0.000 0.499 230 L N 3.893 125.123 121.223 0.012 0.000 2.583 230 L HA 0.143 3.573 4.340 -1.516 0.000 0.239 230 L C -0.018 176.640 176.870 -0.353 0.000 1.347 230 L CA -0.415 54.439 54.840 0.023 0.000 1.246 230 L CB -0.986 41.228 42.059 0.258 0.000 1.496 230 L HN 0.272 nan 8.230 nan 0.000 0.413 231 N N -1.716 116.418 118.700 -0.942 0.000 2.484 231 N HA 0.151 3.981 4.740 -1.516 0.000 0.269 231 N C -0.010 174.943 175.510 -0.927 0.000 1.237 231 N CA -0.890 51.688 53.050 -0.787 0.000 0.838 231 N CB 0.578 38.911 38.487 -0.257 0.000 1.593 231 N HN -0.072 nan 8.380 nan 0.000 0.485 232 F N 0.308 119.963 119.950 -0.492 0.000 2.293 232 F HA -0.001 3.614 4.527 -1.519 0.000 0.300 232 F C 2.250 177.993 175.800 -0.095 0.000 1.086 232 F CA 1.329 59.254 58.000 -0.124 0.000 1.375 232 F CB 0.198 39.253 39.000 0.092 0.000 1.045 232 F HN 0.776 nan 8.300 nan 0.000 0.516 233 Q N -0.084 119.720 119.800 0.007 0.000 2.119 233 Q HA -0.135 3.295 4.340 -1.516 0.000 0.201 233 Q C 2.062 177.994 176.000 -0.112 0.000 0.972 233 Q CA 1.292 57.090 55.803 -0.010 0.000 0.847 233 Q CB -0.220 28.524 28.738 0.010 0.000 0.903 233 Q HN 0.426 nan 8.270 nan 0.000 0.433 234 A N -0.544 122.175 122.820 -0.168 0.000 2.208 234 A HA 0.245 3.655 4.320 -1.516 0.000 0.209 234 A C 1.458 178.948 177.584 -0.157 0.000 1.161 234 A CA 0.870 52.818 52.037 -0.149 0.000 0.782 234 A CB -0.318 18.597 19.000 -0.142 0.000 0.816 234 A HN 0.603 nan 8.150 nan 0.000 0.477 235 G N -2.159 106.493 108.800 -0.248 0.000 2.143 235 G HA2 -0.259 2.791 3.960 -1.516 0.000 0.249 235 G HA3 -0.259 2.791 3.960 -1.516 0.000 0.249 235 G C 0.379 175.315 174.900 0.060 0.000 0.981 235 G CA -0.050 44.940 45.100 -0.183 0.000 0.665 235 G HN 0.876 nan 8.290 nan 0.000 0.528 236 F N -1.739 118.201 119.950 -0.017 0.000 3.079 236 F HA -0.219 3.403 4.527 -1.508 0.000 0.274 236 F C 1.298 177.192 175.800 0.157 0.000 0.940 236 F CA 1.073 59.115 58.000 0.070 0.000 0.932 236 F CB -1.580 37.450 39.000 0.049 0.000 0.891 236 F HN 0.411 nan 8.300 nan 0.000 0.722 237 L N 0.096 121.450 121.223 0.220 0.000 2.418 237 L HA 0.279 3.709 4.340 -1.516 0.000 0.265 237 L C 1.070 178.082 176.870 0.236 0.000 1.143 237 L CA -0.684 54.291 54.840 0.225 0.000 0.809 237 L CB 0.601 42.711 42.059 0.085 0.000 1.124 237 L HN 0.065 nan 8.230 nan 0.000 0.456 238 M N 1.954 121.624 119.600 0.116 0.000 2.248 238 M HA 0.001 3.571 4.480 -1.516 0.000 0.343 238 M C 0.224 176.441 176.300 -0.138 0.000 1.243 238 M CA 0.428 55.567 55.300 -0.269 0.000 1.025 238 M CB 0.065 32.442 32.600 -0.372 0.000 1.759 238 M HN 0.424 nan 8.290 nan 0.000 0.452 239 K N 2.014 122.319 120.400 -0.157 0.000 2.469 239 K HA -0.102 3.308 4.320 -1.516 0.000 0.274 239 K C 0.840 177.390 176.600 -0.084 0.000 0.983 239 K CA -0.085 56.149 56.287 -0.090 0.000 0.974 239 K CB 0.440 32.893 32.500 -0.079 0.000 0.913 239 K HN 0.383 nan 8.250 nan 0.000 0.493 240 K N 2.918 123.286 120.400 -0.054 0.000 2.032 240 K HA -0.223 3.187 4.320 -1.516 0.000 0.209 240 K C 1.035 177.607 176.600 -0.047 0.000 1.048 240 K CA 1.984 58.243 56.287 -0.045 0.000 0.927 240 K CB -0.046 32.434 32.500 -0.032 0.000 0.712 240 K HN 0.568 nan 8.250 nan 0.000 0.441 241 E N 0.179 120.352 120.200 -0.045 0.000 2.048 241 E HA -0.200 3.240 4.350 -1.516 0.000 0.202 241 E C 2.042 178.612 176.600 -0.051 0.000 1.021 241 E CA 1.925 58.301 56.400 -0.040 0.000 0.825 241 E CB -0.714 28.965 29.700 -0.035 0.000 0.756 241 E HN 0.130 nan 8.360 nan 0.000 0.454 242 V N 0.532 120.401 119.914 -0.075 0.000 2.343 242 V HA -0.308 2.902 4.120 -1.516 0.000 0.247 242 V C 2.472 178.513 176.094 -0.088 0.000 1.051 242 V CA 2.137 64.380 62.300 -0.095 0.000 1.036 242 V CB -0.550 31.174 31.823 -0.165 0.000 0.654 242 V HN 0.263 nan 8.190 nan 0.000 0.451 243 Q N -0.436 119.312 119.800 -0.088 0.000 2.124 243 Q HA -0.229 3.202 4.340 -1.516 0.000 0.202 243 Q C 1.990 177.962 176.000 -0.046 0.000 0.977 243 Q CA 1.828 57.589 55.803 -0.069 0.000 0.850 243 Q CB -0.082 28.619 28.738 -0.062 0.000 0.901 243 Q HN 0.640 nan 8.270 nan 0.000 0.429 244 D N 0.338 120.714 120.400 -0.039 0.000 2.117 244 D HA -0.176 3.554 4.640 -1.516 0.000 0.197 244 D C 1.535 177.820 176.300 -0.025 0.000 0.987 244 D CA 1.184 55.166 54.000 -0.029 0.000 0.829 244 D CB -0.118 40.666 40.800 -0.025 0.000 0.961 244 D HN 0.405 nan 8.370 nan 0.000 0.460 245 E N 0.429 120.613 120.200 -0.027 0.000 2.160 245 E HA -0.135 3.305 4.350 -1.516 0.000 0.195 245 E C 0.920 177.511 176.600 -0.016 0.000 0.991 245 E CA 0.679 57.066 56.400 -0.020 0.000 0.810 245 E CB 0.080 29.767 29.700 -0.021 0.000 0.742 245 E HN 0.286 nan 8.360 nan 0.000 0.466 246 E N 0.405 120.592 120.200 -0.021 0.000 2.423 246 E HA 0.028 3.468 4.350 -1.516 0.000 0.198 246 E C 0.851 177.443 176.600 -0.014 0.000 1.038 246 E CA -0.010 56.383 56.400 -0.011 0.000 1.011 246 E CB 0.727 30.421 29.700 -0.009 0.000 1.118 246 E HN -0.011 nan 8.360 nan 0.000 0.451 247 K N 1.633 122.022 120.400 -0.018 0.000 2.044 247 K HA -0.067 3.343 4.320 -1.516 0.000 0.204 247 K C 1.513 178.100 176.600 -0.023 0.000 1.045 247 K CA 1.290 57.566 56.287 -0.020 0.000 0.951 247 K CB 0.104 32.592 32.500 -0.020 0.000 0.738 247 K HN 0.070 nan 8.250 nan 0.000 0.443 248 N N 0.209 118.896 118.700 -0.022 0.000 2.398 248 N HA -0.045 3.785 4.740 -1.516 0.000 0.188 248 N C -0.461 175.028 175.510 -0.036 0.000 1.122 248 N CA 0.296 53.330 53.050 -0.028 0.000 0.866 248 N CB 0.020 38.494 38.487 -0.022 0.000 0.970 248 N HN -0.051 nan 8.380 nan 0.000 0.462 249 K N 0.591 120.975 120.400 -0.028 0.000 2.295 249 K HA 0.034 3.445 4.320 -1.516 0.000 0.270 249 K C 0.727 177.278 176.600 -0.080 0.000 1.011 249 K CA -0.180 56.090 56.287 -0.027 0.000 0.953 249 K CB 1.493 34.000 32.500 0.012 0.000 0.956 249 K HN 0.029 nan 8.250 nan 0.000 0.477 250 K N 1.316 121.616 120.400 -0.166 0.000 2.166 250 K HA 0.081 3.491 4.320 -1.516 0.000 0.201 250 K C -0.169 176.119 176.600 -0.519 0.000 1.052 250 K CA 1.011 57.049 56.287 -0.415 0.000 0.969 250 K CB 0.204 32.299 32.500 -0.675 0.000 0.761 250 K HN 0.382 nan 8.250 nan 0.000 0.459 251 F N 0.112 120.070 119.950 0.014 0.000 2.458 251 F HA 0.522 4.139 4.527 -1.518 0.000 0.330 251 F C 1.254 177.077 175.800 0.040 0.000 1.082 251 F CA -1.018 56.997 58.000 0.025 0.000 0.995 251 F CB 1.144 40.154 39.000 0.017 0.000 1.170 251 F HN 0.012 nan 8.300 nan 0.000 0.478 252 G N 0.937 109.886 108.800 0.248 0.000 2.590 252 G HA2 0.205 3.255 3.960 -1.516 0.000 0.276 252 G HA3 0.205 3.255 3.960 -1.516 0.000 0.276 252 G C 0.400 175.426 174.900 0.209 0.000 1.337 252 G CA -0.289 44.928 45.100 0.195 0.000 1.030 252 G HN 0.540 nan 8.290 nan 0.000 0.534 253 L N -1.012 120.345 121.223 0.224 0.000 2.463 253 L HA 0.352 3.783 4.340 -1.516 0.000 0.219 253 L C 1.251 178.340 176.870 0.364 0.000 1.088 253 L CA 0.868 55.891 54.840 0.305 0.000 0.849 253 L CB 0.080 42.340 42.059 0.334 0.000 1.012 253 L HN 0.468 nan 8.230 nan 0.000 0.468 254 S N -3.343 112.504 115.700 0.245 0.000 2.669 254 S HA 0.309 3.869 4.470 -1.516 0.000 0.266 254 S C 0.578 175.151 174.600 -0.044 0.000 1.149 254 S CA -0.364 57.921 58.200 0.141 0.000 0.842 254 S CB 0.822 64.146 63.200 0.207 0.000 1.160 254 S HN -0.327 nan 8.310 nan 0.000 0.487 255 V N 1.412 121.183 119.914 -0.238 0.000 2.427 255 V HA 0.015 3.225 4.120 -1.516 0.000 0.248 255 V C 2.326 177.951 176.094 -0.781 0.000 1.051 255 V CA 2.571 64.621 62.300 -0.417 0.000 1.048 255 V CB -0.908 30.720 31.823 -0.325 0.000 0.666 255 V HN 0.947 nan 8.190 nan 0.000 0.456 256 G N -1.400 106.391 108.800 -1.683 0.000 2.426 256 G HA2 -0.104 2.947 3.960 -1.516 0.000 0.214 256 G HA3 -0.104 2.947 3.960 -1.516 0.000 0.214 256 G C 0.834 175.415 174.900 -0.531 0.000 1.156 256 G CA 0.074 44.306 45.100 -1.445 0.000 0.802 256 G HN 0.587 nan 8.290 nan 0.000 0.534 257 H N 0.452 119.430 119.070 -0.152 0.000 2.483 257 H HA 0.229 3.901 4.556 -1.472 0.000 0.224 257 H C 0.796 176.124 175.328 -0.001 0.000 1.690 257 H CA -0.115 55.934 56.048 0.002 0.000 1.217 257 H CB -0.201 29.666 29.762 0.175 0.000 1.619 257 H HN 0.732 nan 8.280 nan 0.000 0.528 258 H N -1.181 117.909 119.070 0.032 0.000 2.575 258 H HA 0.193 3.831 4.556 -1.529 0.000 0.267 258 H C 1.094 176.453 175.328 0.052 0.000 0.966 258 H CA -0.205 55.859 56.048 0.028 0.000 1.165 258 H CB 0.293 30.033 29.762 -0.037 0.000 1.433 258 H HN 0.233 nan 8.280 nan 0.000 0.544 259 L N 0.361 121.411 121.223 -0.290 0.000 4.179 259 L HA -0.255 3.175 4.340 -1.516 0.000 0.418 259 L C 1.268 178.094 176.870 -0.073 0.000 1.168 259 L CA 0.709 55.463 54.840 -0.143 0.000 0.972 259 L CB -1.916 40.130 42.059 -0.021 0.000 2.005 259 L HN 0.853 nan 8.230 nan 0.000 0.935 260 G N -0.357 108.419 108.800 -0.040 0.000 2.246 260 G HA2 -0.281 2.770 3.960 -1.516 0.000 0.273 260 G HA3 -0.281 2.770 3.960 -1.516 0.000 0.273 260 G C 0.181 175.177 174.900 0.160 0.000 1.055 260 G CA 1.048 46.253 45.100 0.176 0.000 0.851 260 G HN 0.544 nan 8.290 nan 0.000 0.500 261 K N -0.817 119.713 120.400 0.217 0.000 2.399 261 K HA 0.617 4.028 4.320 -1.516 0.000 0.260 261 K C 0.132 176.811 176.600 0.132 0.000 1.049 261 K CA -0.739 55.614 56.287 0.110 0.000 0.890 261 K CB 1.100 33.635 32.500 0.058 0.000 1.430 261 K HN 0.085 nan 8.250 nan 0.000 0.459 262 S N 1.230 116.983 115.700 0.088 0.000 2.525 262 S HA 0.084 3.644 4.470 -1.516 0.000 0.285 262 S C 0.358 175.140 174.600 0.304 0.000 1.283 262 S CA -0.227 58.085 58.200 0.186 0.000 1.072 262 S CB -0.343 62.988 63.200 0.218 0.000 0.867 262 S HN 0.272 nan 8.310 nan 0.000 0.492 263 I N 5.095 125.773 120.570 0.179 0.000 2.471 263 I HA 0.155 3.415 4.170 -1.516 0.000 0.286 263 I C -1.958 174.211 176.117 0.087 0.000 1.079 263 I CA -2.141 59.231 61.300 0.120 0.000 1.398 263 I CB 0.203 38.206 38.000 0.005 0.000 1.403 263 I HN 0.346 nan 8.210 nan 0.000 0.530 264 P HA -0.050 nan 4.420 nan 0.000 0.260 264 P C -0.312 176.906 177.300 -0.136 0.000 1.172 264 P CA 0.141 63.125 63.100 -0.193 0.000 0.760 264 P CB 0.068 31.694 31.700 -0.123 0.000 0.773 265 T N 3.697 118.135 114.554 -0.193 0.000 2.933 265 T HA -0.051 3.389 4.350 -1.516 0.000 0.306 265 T C 0.416 175.078 174.700 -0.063 0.000 1.045 265 T CA 0.455 62.498 62.100 -0.096 0.000 1.143 265 T CB -0.453 68.358 68.868 -0.095 0.000 1.003 265 T HN 0.531 nan 8.240 nan 0.000 0.540 266 D N 1.966 122.354 120.400 -0.019 0.000 2.692 266 D HA -0.182 3.549 4.640 -1.516 0.000 0.233 266 D C 1.095 177.394 176.300 -0.001 0.000 1.172 266 D CA 0.517 54.519 54.000 0.004 0.000 0.636 266 D CB -1.040 39.765 40.800 0.008 0.000 1.028 266 D HN 0.691 nan 8.370 nan 0.000 0.419 267 N N 0.276 118.977 118.700 0.001 0.000 2.149 267 N HA -0.201 3.629 4.740 -1.516 0.000 0.188 267 N C 1.310 176.815 175.510 -0.009 0.000 1.019 267 N CA 1.482 54.533 53.050 0.002 0.000 0.857 267 N CB 0.185 38.685 38.487 0.023 0.000 0.997 267 N HN 0.214 nan 8.380 nan 0.000 0.426 268 Q N -0.907 118.916 119.800 0.038 0.000 2.319 268 Q HA 0.238 3.669 4.340 -1.516 0.000 0.202 268 Q C 1.162 177.190 176.000 0.047 0.000 0.896 268 Q CA 0.120 55.957 55.803 0.057 0.000 0.942 268 Q CB 0.801 29.635 28.738 0.160 0.000 1.083 268 Q HN 0.539 nan 8.270 nan 0.000 0.510 269 I N -0.753 119.839 120.570 0.036 0.000 3.673 269 I HA 0.041 3.301 4.170 -1.516 0.000 0.281 269 I C 0.190 176.322 176.117 0.025 0.000 1.182 269 I CA 0.366 61.689 61.300 0.038 0.000 1.391 269 I CB 0.615 38.648 38.000 0.056 0.000 1.383 269 I HN -0.211 nan 8.210 nan 0.000 0.456 270 K N 1.715 122.123 120.400 0.014 0.000 2.207 270 K HA 0.670 4.080 4.320 -1.516 0.000 0.255 270 K C -0.563 176.034 176.600 -0.005 0.000 0.941 270 K CA -0.428 55.864 56.287 0.007 0.000 0.825 270 K CB 2.093 34.594 32.500 0.003 0.000 1.119 270 K HN 0.025 nan 8.250 nan 0.000 0.430 271 A N 0.000 122.819 122.820 -0.001 0.000 2.254 271 A HA 0.000 3.410 4.320 -1.516 0.000 0.244 271 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 271 A CB 0.000 19.004 19.000 0.007 0.000 0.831 271 A HN 0.000 nan 8.150 nan 0.000 0.486