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 2zvi_1_A DATA FIRST_RESID 11 DATA SEQUENCE SELLATYLLT EPXXDTEKKA EQIATGLTVG SWTDLPLVKQ EQMQKHKGRV DATA SEQUENCE IKVEERXXXA ASEKQAVITI AYPEINFSQD IPALLTTVFG KLSLDGKIKL DATA SEQUENCE IDLHFSEAFK RALPGPKFGV YGIRKLLGEF ERPLLMSIFK GVIGRDLSDI DATA SEQUENCE KEQLRQQALG GVDLIKDDEI FFETGLAPFE TRIAEGKQIL KETYEQTGHK DATA SEQUENCE TLYAVNLTGR TADLKDKARR AAELGADALL FNVFAYGLDV MQGLAEDPEI DATA SEQUENCE PVPIMAHPAV SGAFTSSPFY GFSHALLLGK LNRYCGADFS LFPSPYGSVA DATA SEQUENCE LPRADALAIH EECVREDAFN QTFAVPSAGI HPGMVPLLMR DFGIDHIINA DATA SEQUENCE GGGVHGHPNG AQGGGRAFRA IIDAVLEAQP IDEKAEQCKD LKLALDKWGK 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.640 174.600 0.066 0.000 1.055 11 S CA 0.000 58.232 58.200 0.054 0.000 1.107 11 S CB 0.000 63.230 63.200 0.051 0.000 0.593 12 E N 1.659 121.926 120.200 0.112 0.000 2.366 12 E HA 0.637 4.987 4.350 -0.000 0.000 0.278 12 E C -1.596 175.126 176.600 0.204 0.000 0.923 12 E CA -1.067 55.420 56.400 0.144 0.000 0.761 12 E CB 1.572 31.338 29.700 0.109 0.000 1.231 12 E HN 0.364 nan 8.360 nan 0.000 0.443 13 L N 3.822 125.210 121.223 0.276 0.000 2.296 13 L HA 0.473 4.813 4.340 -0.000 0.000 0.286 13 L C -1.232 175.773 176.870 0.224 0.000 1.023 13 L CA -0.733 54.247 54.840 0.234 0.000 0.812 13 L CB 0.999 43.249 42.059 0.318 0.000 1.223 13 L HN 0.743 nan 8.230 nan 0.000 0.421 14 L N 4.992 126.303 121.223 0.147 0.000 2.289 14 L HA 0.600 4.940 4.340 -0.000 0.000 0.285 14 L C 0.187 177.112 176.870 0.092 0.000 1.049 14 L CA -0.480 54.452 54.840 0.154 0.000 0.804 14 L CB 1.537 43.677 42.059 0.136 0.000 1.195 14 L HN 0.758 nan 8.230 nan 0.000 0.428 15 A N 2.356 125.234 122.820 0.097 0.000 2.330 15 A HA 0.729 5.049 4.320 -0.000 0.000 0.313 15 A C -0.370 177.049 177.584 -0.275 0.000 1.124 15 A CA -0.415 51.527 52.037 -0.158 0.000 0.774 15 A CB 1.311 20.227 19.000 -0.141 0.000 1.198 15 A HN 0.626 nan 8.150 nan 0.000 0.465 16 T N 2.460 116.782 114.554 -0.387 0.000 2.794 16 T HA 0.631 4.981 4.350 -0.000 0.000 0.280 16 T C -1.116 173.320 174.700 -0.440 0.000 0.987 16 T CA 0.180 62.131 62.100 -0.249 0.000 0.993 16 T CB 0.355 69.180 68.868 -0.072 0.000 0.939 16 T HN 0.447 nan 8.240 nan 0.000 0.449 17 Y N 1.013 121.286 120.300 -0.045 0.000 2.570 17 Y HA 0.622 5.172 4.550 -0.000 0.000 0.345 17 Y C -0.310 175.563 175.900 -0.045 0.000 1.014 17 Y CA -1.360 56.694 58.100 -0.078 0.000 1.063 17 Y CB 1.577 40.010 38.460 -0.045 0.000 1.272 17 Y HN 0.370 nan 8.280 nan 0.000 0.477 18 L N 4.207 125.506 121.223 0.126 0.000 2.298 18 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 18 L C -1.572 175.336 176.870 0.062 0.000 1.013 18 L CA -0.657 54.227 54.840 0.073 0.000 0.824 18 L CB 0.720 42.809 42.059 0.050 0.000 1.221 18 L HN 0.590 nan 8.230 nan 0.000 0.418 19 L N 4.671 125.914 121.223 0.033 0.000 2.280 19 L HA 0.342 4.682 4.340 -0.000 0.000 0.287 19 L C 1.054 177.900 176.870 -0.041 0.000 1.023 19 L CA -0.461 54.371 54.840 -0.014 0.000 0.819 19 L CB 1.510 43.554 42.059 -0.025 0.000 1.212 19 L HN 0.552 nan 8.230 nan 0.000 0.420 20 T N 0.629 115.124 114.554 -0.098 0.000 3.023 20 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 20 T C 1.057 175.644 174.700 -0.189 0.000 1.093 20 T CA 1.290 63.294 62.100 -0.160 0.000 1.129 20 T CB 0.240 68.887 68.868 -0.368 0.000 0.899 20 T HN 0.667 nan 8.240 nan 0.000 0.491 21 E N -0.543 119.557 120.200 -0.167 0.000 3.874 21 E HA 0.173 4.523 4.350 -0.000 0.000 0.216 21 E C -1.843 174.704 176.600 -0.087 0.000 1.307 21 E CA -0.606 55.713 56.400 -0.134 0.000 1.536 21 E CB -0.786 28.811 29.700 -0.171 0.000 1.996 21 E HN 0.157 nan 8.360 nan 0.000 0.602 26 T N -2.278 112.263 114.554 -0.022 0.000 2.803 26 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 26 T C 1.498 176.184 174.700 -0.023 0.000 1.052 26 T CA 1.152 63.237 62.100 -0.024 0.000 1.136 26 T CB -0.084 68.772 68.868 -0.019 0.000 0.864 26 T HN 0.008 nan 8.240 nan 0.000 0.467 27 E N 1.044 121.232 120.200 -0.020 0.000 2.153 27 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 27 E C 2.241 178.824 176.600 -0.027 0.000 0.988 27 E CA 0.780 57.167 56.400 -0.022 0.000 0.811 27 E CB -0.242 29.446 29.700 -0.019 0.000 0.746 27 E HN 0.427 nan 8.360 nan 0.000 0.466 28 K N 1.427 121.812 120.400 -0.025 0.000 2.002 28 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 28 K C 1.977 178.559 176.600 -0.031 0.000 1.048 28 K CA 1.068 57.340 56.287 -0.025 0.000 0.930 28 K CB -0.125 32.364 32.500 -0.019 0.000 0.714 28 K HN -0.003 nan 8.250 nan 0.000 0.438 29 K N 0.165 120.544 120.400 -0.034 0.000 2.063 29 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 29 K C 2.146 178.712 176.600 -0.056 0.000 1.048 29 K CA 1.254 57.514 56.287 -0.045 0.000 0.928 29 K CB -0.187 32.283 32.500 -0.050 0.000 0.713 29 K HN 0.182 nan 8.250 nan 0.000 0.442 30 A N 1.935 124.726 122.820 -0.048 0.000 1.873 30 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 30 A C 2.013 179.560 177.584 -0.061 0.000 1.193 30 A CA 1.684 53.692 52.037 -0.048 0.000 0.629 30 A CB -0.388 18.594 19.000 -0.030 0.000 0.826 30 A HN 0.238 nan 8.150 nan 0.000 0.447 31 E N 0.036 120.201 120.200 -0.058 0.000 2.051 31 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 31 E C 2.267 178.827 176.600 -0.067 0.000 0.991 31 E CA 1.504 57.861 56.400 -0.072 0.000 0.799 31 E CB -0.568 29.094 29.700 -0.063 0.000 0.748 31 E HN 0.792 nan 8.360 nan 0.000 0.449 32 Q N 0.120 119.893 119.800 -0.046 0.000 2.096 32 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 32 Q C 2.437 178.420 176.000 -0.029 0.000 0.982 32 Q CA 1.106 56.892 55.803 -0.028 0.000 0.850 32 Q CB -0.218 28.508 28.738 -0.021 0.000 0.901 32 Q HN 0.337 nan 8.270 nan 0.000 0.422 33 I N 0.601 121.141 120.570 -0.050 0.000 2.315 33 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 33 I C 2.444 178.539 176.117 -0.037 0.000 1.117 33 I CA 0.759 62.034 61.300 -0.042 0.000 1.404 33 I CB -0.387 37.546 38.000 -0.112 0.000 1.071 33 I HN 0.136 nan 8.210 nan 0.000 0.419 34 A N 0.860 123.621 122.820 -0.097 0.000 1.877 34 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 34 A C 2.441 179.944 177.584 -0.136 0.000 1.186 34 A CA 2.595 54.524 52.037 -0.180 0.000 0.620 34 A CB -0.998 17.895 19.000 -0.178 0.000 0.822 34 A HN 0.509 nan 8.150 nan 0.000 0.443 35 T N -3.735 110.763 114.554 -0.094 0.000 2.904 35 T HA 0.192 4.542 4.350 -0.000 0.000 0.243 35 T C 2.038 176.762 174.700 0.040 0.000 1.024 35 T CA 1.355 63.420 62.100 -0.059 0.000 1.158 35 T CB -1.084 67.720 68.868 -0.107 0.000 0.867 35 T HN 0.393 nan 8.240 nan 0.000 0.429 36 G N 1.271 110.097 108.800 0.042 0.000 2.450 36 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.220 36 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.220 36 G C 1.368 176.316 174.900 0.080 0.000 1.130 36 G CA 0.537 45.677 45.100 0.067 0.000 0.760 36 G HN 0.477 nan 8.290 nan 0.000 0.557 37 L N 0.443 121.719 121.223 0.088 0.000 2.629 37 L HA 0.254 4.594 4.340 -0.000 0.000 0.230 37 L C 1.720 178.728 176.870 0.229 0.000 1.151 37 L CA 0.975 55.901 54.840 0.143 0.000 0.924 37 L CB 0.064 42.221 42.059 0.163 0.000 1.137 37 L HN 0.258 nan 8.230 nan 0.000 0.457 38 T N -2.496 112.168 114.554 0.183 0.000 3.048 38 T HA 0.121 4.471 4.350 -0.000 0.000 0.254 38 T C 1.200 176.005 174.700 0.174 0.000 0.942 38 T CA 0.421 62.651 62.100 0.217 0.000 0.931 38 T CB 0.610 69.580 68.868 0.170 0.000 1.220 38 T HN 0.023 nan 8.240 nan 0.000 0.503 39 V N 0.385 120.397 119.914 0.163 0.000 3.426 39 V HA 0.533 4.653 4.120 -0.000 0.000 0.279 39 V C 1.124 177.326 176.094 0.180 0.000 1.544 39 V CA 0.215 62.637 62.300 0.203 0.000 1.017 39 V CB 0.401 32.410 31.823 0.309 0.000 0.821 39 V HN 0.706 nan 8.190 nan 0.000 0.432 40 G N 0.867 109.753 108.800 0.144 0.000 2.681 40 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 40 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 40 G C 0.056 175.042 174.900 0.144 0.000 1.353 40 G CA -0.026 45.144 45.100 0.117 0.000 0.872 40 G HN 0.622 nan 8.290 nan 0.000 0.557 41 S N 0.488 116.256 115.700 0.113 0.000 2.507 41 S HA 0.159 4.629 4.470 -0.000 0.000 0.299 41 S C 1.140 175.847 174.600 0.179 0.000 1.214 41 S CA 0.930 59.205 58.200 0.125 0.000 1.137 41 S CB -0.369 62.875 63.200 0.075 0.000 1.009 41 S HN 1.065 nan 8.310 nan 0.000 0.512 42 W N 4.632 125.940 121.300 0.014 0.000 2.658 42 W HA -0.008 4.652 4.660 -0.000 0.000 0.263 42 W C 1.053 177.578 176.519 0.010 0.000 1.274 42 W CA 0.702 58.056 57.345 0.015 0.000 1.343 42 W CB -0.756 28.713 29.460 0.015 0.000 1.106 42 W HN 0.573 nan 8.180 nan 0.000 0.615 43 T N 1.210 115.875 114.554 0.185 0.000 3.113 43 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 43 T C 1.278 175.952 174.700 -0.043 0.000 1.143 43 T CA 1.854 63.992 62.100 0.062 0.000 1.090 43 T CB -0.410 68.531 68.868 0.121 0.000 0.922 43 T HN 0.422 nan 8.240 nan 0.000 0.521 44 D N 0.285 120.658 120.400 -0.044 0.000 2.369 44 D HA 0.380 5.020 4.640 -0.000 0.000 0.211 44 D C 0.704 176.944 176.300 -0.101 0.000 1.077 44 D CA -0.112 53.856 54.000 -0.053 0.000 0.842 44 D CB -0.118 40.673 40.800 -0.015 0.000 0.947 44 D HN 0.334 nan 8.370 nan 0.000 0.509 45 L N 0.776 121.888 121.223 -0.185 0.000 2.380 45 L HA 0.345 4.685 4.340 -0.000 0.000 0.273 45 L C -2.199 174.529 176.870 -0.237 0.000 1.138 45 L CA -1.697 53.008 54.840 -0.226 0.000 0.832 45 L CB 1.339 43.181 42.059 -0.361 0.000 1.124 45 L HN 0.023 nan 8.230 nan 0.000 0.454 46 P HA 0.050 nan 4.420 nan 0.000 0.268 46 P C 0.873 178.070 177.300 -0.172 0.000 1.204 46 P CA -0.206 62.813 63.100 -0.135 0.000 0.768 46 P CB 0.623 32.269 31.700 -0.090 0.000 0.842 47 L N 2.686 123.819 121.223 -0.149 0.000 2.054 47 L HA -0.300 4.040 4.340 -0.000 0.000 0.220 47 L C 2.138 178.932 176.870 -0.128 0.000 1.081 47 L CA 1.749 56.502 54.840 -0.144 0.000 0.780 47 L CB -1.083 40.924 42.059 -0.087 0.000 0.893 47 L HN 0.258 nan 8.230 nan 0.000 0.438 48 V N -0.851 119.007 119.914 -0.094 0.000 2.295 48 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 48 V C 2.488 178.533 176.094 -0.081 0.000 1.049 48 V CA 2.015 64.273 62.300 -0.070 0.000 1.024 48 V CB -0.591 31.203 31.823 -0.050 0.000 0.648 48 V HN 0.302 nan 8.190 nan 0.000 0.447 49 K N 0.053 120.393 120.400 -0.099 0.000 2.148 49 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 49 K C 2.261 178.770 176.600 -0.153 0.000 1.050 49 K CA 1.302 57.533 56.287 -0.094 0.000 0.942 49 K CB -0.366 32.081 32.500 -0.088 0.000 0.724 49 K HN 0.572 nan 8.250 nan 0.000 0.446 50 Q N -0.178 119.451 119.800 -0.285 0.000 2.172 50 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 50 Q C 1.069 176.920 176.000 -0.249 0.000 0.964 50 Q CA 1.316 56.780 55.803 -0.564 0.000 0.855 50 Q CB 0.101 28.389 28.738 -0.749 0.000 0.918 50 Q HN 0.121 nan 8.270 nan 0.000 0.444 51 E N -0.230 119.904 120.200 -0.110 0.000 2.489 51 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 51 E C 0.989 177.596 176.600 0.012 0.000 1.057 51 E CA 0.474 56.870 56.400 -0.006 0.000 0.866 51 E CB 0.300 29.989 29.700 -0.018 0.000 0.916 51 E HN 0.586 nan 8.360 nan 0.000 0.500 52 Q N -1.526 118.274 119.800 -0.001 0.000 2.210 52 Q HA 0.155 4.495 4.340 -0.000 0.000 0.252 52 Q C 1.593 177.579 176.000 -0.024 0.000 0.811 52 Q CA -0.098 55.696 55.803 -0.015 0.000 0.953 52 Q CB -0.271 28.455 28.738 -0.021 0.000 1.136 52 Q HN 0.256 nan 8.270 nan 0.000 0.491 53 M N 0.733 120.367 119.600 0.057 0.000 2.563 53 M HA 0.109 4.589 4.480 -0.000 0.000 0.231 53 M C 1.380 177.834 176.300 0.257 0.000 1.136 53 M CA 0.315 55.704 55.300 0.148 0.000 1.026 53 M CB 0.400 33.127 32.600 0.213 0.000 1.597 53 M HN 0.054 nan 8.290 nan 0.000 0.495 54 Q N 1.434 121.369 119.800 0.225 0.000 2.119 54 Q HA -0.175 4.165 4.340 -0.000 0.000 0.201 54 Q C 1.659 177.690 176.000 0.052 0.000 0.972 54 Q CA 1.631 57.564 55.803 0.218 0.000 0.847 54 Q CB -0.181 28.672 28.738 0.192 0.000 0.903 54 Q HN 0.720 nan 8.270 nan 0.000 0.433 55 K N -1.202 119.170 120.400 -0.047 0.000 2.439 55 K HA -0.106 4.214 4.320 -0.000 0.000 0.197 55 K C 0.954 177.547 176.600 -0.012 0.000 1.041 55 K CA 1.255 57.491 56.287 -0.084 0.000 0.970 55 K CB -0.182 32.216 32.500 -0.170 0.000 0.773 55 K HN 0.357 nan 8.250 nan 0.000 0.479 56 H N 0.150 119.262 119.070 0.070 0.000 2.575 56 H HA 0.176 4.732 4.556 -0.000 0.000 0.267 56 H C -0.088 175.281 175.328 0.069 0.000 0.966 56 H CA -0.546 55.547 56.048 0.075 0.000 1.165 56 H CB 0.593 30.414 29.762 0.099 0.000 1.433 56 H HN 0.031 nan 8.280 nan 0.000 0.544 57 K N 1.822 122.301 120.400 0.132 0.000 2.379 57 K HA 0.099 4.419 4.320 -0.000 0.000 0.284 57 K C 0.460 177.022 176.600 -0.063 0.000 1.044 57 K CA -0.262 56.016 56.287 -0.015 0.000 0.974 57 K CB 0.715 33.087 32.500 -0.213 0.000 0.962 57 K HN 0.215 nan 8.250 nan 0.000 0.474 58 G N 3.048 111.785 108.800 -0.105 0.000 2.588 58 G HA2 0.351 4.311 3.960 -0.000 0.000 0.281 58 G HA3 0.351 4.311 3.960 -0.000 0.000 0.281 58 G C -0.894 173.883 174.900 -0.205 0.000 1.236 58 G CA -0.641 44.344 45.100 -0.191 0.000 0.969 58 G HN 0.790 nan 8.290 nan 0.000 0.504 59 R N -1.558 118.820 120.500 -0.204 0.000 2.626 59 R HA 0.484 4.824 4.340 -0.000 0.000 0.274 59 R C -1.725 174.495 176.300 -0.133 0.000 1.031 59 R CA -0.823 55.182 56.100 -0.159 0.000 0.898 59 R CB 1.441 31.670 30.300 -0.119 0.000 1.222 59 R HN 0.290 nan 8.270 nan 0.000 0.455 60 V N 4.075 123.925 119.914 -0.106 0.000 2.508 60 V HA 0.050 4.170 4.120 -0.000 0.000 0.281 60 V C 1.243 177.308 176.094 -0.048 0.000 1.041 60 V CA -0.224 62.035 62.300 -0.068 0.000 1.016 60 V CB 0.944 32.733 31.823 -0.057 0.000 0.984 60 V HN 0.727 nan 8.190 nan 0.000 0.478 61 I N 3.156 123.708 120.570 -0.029 0.000 2.927 61 I HA 0.255 4.425 4.170 -0.000 0.000 0.268 61 I C 0.843 176.950 176.117 -0.016 0.000 1.153 61 I CA 0.979 62.265 61.300 -0.022 0.000 1.459 61 I CB -0.222 37.768 38.000 -0.016 0.000 1.149 61 I HN 0.618 nan 8.210 nan 0.000 0.443 62 K N -0.049 120.348 120.400 -0.006 0.000 2.578 62 K HA 0.493 4.813 4.320 -0.000 0.000 0.269 62 K C -1.812 174.792 176.600 0.007 0.000 0.941 62 K CA -0.297 55.988 56.287 -0.003 0.000 0.847 62 K CB 2.835 35.332 32.500 -0.005 0.000 1.397 62 K HN -0.306 nan 8.250 nan 0.000 0.422 63 V N 3.152 123.068 119.914 0.003 0.000 2.516 63 V HA 0.263 4.383 4.120 -0.000 0.000 0.271 63 V C -0.974 175.123 176.094 0.005 0.000 0.992 63 V CA -0.716 61.588 62.300 0.007 0.000 0.857 63 V CB 1.182 33.004 31.823 -0.001 0.000 1.047 63 V HN 0.749 nan 8.190 nan 0.000 0.455 64 E N 2.371 122.576 120.200 0.009 0.000 2.250 64 E HA 0.611 4.961 4.350 -0.000 0.000 0.265 64 E C -0.588 176.018 176.600 0.009 0.000 1.033 64 E CA -0.733 55.671 56.400 0.007 0.000 0.888 64 E CB 1.823 31.529 29.700 0.009 0.000 1.151 64 E HN 0.547 nan 8.360 nan 0.000 0.412 65 E N 0.729 120.933 120.200 0.007 0.000 2.220 65 E HA 0.374 4.724 4.350 -0.000 0.000 0.256 65 E C -0.233 176.373 176.600 0.010 0.000 0.881 65 E CA -0.426 55.978 56.400 0.007 0.000 0.766 65 E CB 1.495 31.197 29.700 0.002 0.000 1.187 65 E HN 0.473 nan 8.360 nan 0.000 0.419 71 A N -0.217 122.629 122.820 0.043 0.000 2.517 71 A HA 0.773 5.093 4.320 -0.000 0.000 0.280 71 A C 1.368 178.982 177.584 0.050 0.000 1.353 71 A CA 0.609 52.680 52.037 0.056 0.000 0.907 71 A CB 0.145 19.201 19.000 0.094 0.000 1.495 71 A HN 0.503 nan 8.150 nan 0.000 0.506 72 S N -0.431 115.305 115.700 0.061 0.000 2.446 72 S HA 0.048 4.517 4.470 -0.000 0.000 0.225 72 S C 0.363 174.982 174.600 0.031 0.000 1.016 72 S CA 0.791 59.018 58.200 0.044 0.000 0.943 72 S CB -0.201 63.029 63.200 0.050 0.000 0.786 72 S HN 0.648 nan 8.310 nan 0.000 0.508 73 E N 1.491 121.715 120.200 0.039 0.000 2.283 73 E HA 0.267 4.617 4.350 -0.000 0.000 0.271 73 E C -0.254 176.338 176.600 -0.012 0.000 1.031 73 E CA -0.371 56.021 56.400 -0.013 0.000 0.868 73 E CB 0.712 30.366 29.700 -0.078 0.000 1.094 73 E HN 0.024 nan 8.360 nan 0.000 0.401 74 K N 2.775 123.154 120.400 -0.036 0.000 2.315 74 K HA 0.039 4.359 4.320 -0.000 0.000 0.291 74 K C -0.717 175.863 176.600 -0.033 0.000 1.074 74 K CA 0.084 56.355 56.287 -0.027 0.000 0.936 74 K CB 0.182 32.663 32.500 -0.032 0.000 1.049 74 K HN 0.433 nan 8.250 nan 0.000 0.471 75 Q N 2.033 121.828 119.800 -0.009 0.000 2.348 75 Q HA 0.646 4.986 4.340 -0.000 0.000 0.271 75 Q C -1.212 174.790 176.000 0.004 0.000 1.067 75 Q CA -1.159 54.644 55.803 -0.002 0.000 0.839 75 Q CB 2.247 31.004 28.738 0.032 0.000 1.354 75 Q HN 0.648 nan 8.270 nan 0.000 0.447 76 A N 1.282 124.106 122.820 0.006 0.000 2.414 76 A HA 0.668 4.988 4.320 -0.000 0.000 0.306 76 A C -1.078 176.522 177.584 0.027 0.000 1.054 76 A CA -0.579 51.465 52.037 0.011 0.000 0.724 76 A CB 1.586 20.588 19.000 0.002 0.000 1.267 76 A HN 0.439 nan 8.150 nan 0.000 0.418 77 V N 3.104 123.036 119.914 0.030 0.000 2.394 77 V HA 0.480 4.600 4.120 -0.000 0.000 0.282 77 V C -0.327 175.798 176.094 0.052 0.000 1.031 77 V CA -0.093 62.233 62.300 0.043 0.000 0.881 77 V CB 1.054 32.895 31.823 0.031 0.000 0.982 77 V HN 0.700 nan 8.190 nan 0.000 0.451 78 I N 3.685 124.310 120.570 0.092 0.000 2.545 78 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 78 I C -0.289 175.919 176.117 0.151 0.000 1.040 78 I CA -0.289 61.076 61.300 0.108 0.000 1.068 78 I CB 2.556 40.625 38.000 0.114 0.000 1.251 78 I HN 0.494 nan 8.210 nan 0.000 0.424 79 T N 6.611 121.223 114.554 0.096 0.000 2.792 79 T HA 0.650 5.000 4.350 -0.000 0.000 0.280 79 T C -0.328 174.420 174.700 0.081 0.000 0.990 79 T CA -0.363 61.787 62.100 0.084 0.000 0.960 79 T CB 1.321 70.207 68.868 0.031 0.000 0.939 79 T HN 0.262 nan 8.240 nan 0.000 0.439 80 I N 2.127 122.770 120.570 0.122 0.000 2.509 80 I HA 0.642 4.812 4.170 -0.000 0.000 0.293 80 I C 0.036 176.147 176.117 -0.010 0.000 1.020 80 I CA -1.298 60.013 61.300 0.018 0.000 1.088 80 I CB 1.874 39.878 38.000 0.006 0.000 1.267 80 I HN 0.656 nan 8.210 nan 0.000 0.430 81 A N 5.965 128.728 122.820 -0.096 0.000 2.274 81 A HA 0.662 4.982 4.320 -0.000 0.000 0.309 81 A C -1.458 176.064 177.584 -0.103 0.000 1.226 81 A CA -0.141 51.889 52.037 -0.010 0.000 0.853 81 A CB 0.176 19.175 19.000 -0.000 0.000 1.146 81 A HN 0.574 nan 8.150 nan 0.000 0.518 82 Y N 2.615 122.997 120.300 0.137 0.000 2.328 82 Y HA 0.393 4.943 4.550 -0.000 0.000 0.337 82 Y C -2.256 173.741 175.900 0.162 0.000 0.966 82 Y CA -2.393 55.822 58.100 0.192 0.000 1.136 82 Y CB 1.573 40.230 38.460 0.328 0.000 1.170 82 Y HN 0.509 nan 8.280 nan 0.000 0.470 83 P HA 0.004 nan 4.420 nan 0.000 0.263 83 P C 0.446 177.723 177.300 -0.038 0.000 1.195 83 P CA 0.360 63.520 63.100 0.101 0.000 0.762 83 P CB 0.773 32.542 31.700 0.115 0.000 0.799 84 E N 3.009 123.130 120.200 -0.131 0.000 2.204 84 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 84 E C 1.522 177.762 176.600 -0.601 0.000 0.990 84 E CA 0.700 56.814 56.400 -0.477 0.000 0.821 84 E CB -0.361 29.213 29.700 -0.210 0.000 0.750 84 E HN 0.550 nan 8.360 nan 0.000 0.477 85 I N -2.002 118.413 120.570 -0.258 0.000 2.850 85 I HA -0.169 4.001 4.170 -0.000 0.000 0.266 85 I C 1.300 177.297 176.117 -0.199 0.000 1.257 85 I CA 1.129 62.336 61.300 -0.156 0.000 1.465 85 I CB -0.345 37.678 38.000 0.039 0.000 1.091 85 I HN 0.019 nan 8.210 nan 0.000 0.467 86 N N 0.778 119.307 118.700 -0.285 0.000 2.459 86 N HA 0.067 4.807 4.740 -0.000 0.000 0.181 86 N C -0.286 175.198 175.510 -0.044 0.000 1.046 86 N CA 0.597 53.543 53.050 -0.174 0.000 0.904 86 N CB 0.170 38.705 38.487 0.079 0.000 0.964 86 N HN 0.500 nan 8.380 nan 0.000 0.444 87 F N -1.754 118.185 119.950 -0.018 0.000 2.668 87 F HA 0.457 4.984 4.527 -0.000 0.000 0.309 87 F C -0.206 175.559 175.800 -0.057 0.000 1.117 87 F CA -1.744 56.243 58.000 -0.021 0.000 0.951 87 F CB 0.485 39.493 39.000 0.013 0.000 1.323 87 F HN -0.276 nan 8.300 nan 0.000 0.451 88 S N 0.074 115.874 115.700 0.168 0.000 2.589 88 S HA 0.211 4.681 4.470 -0.000 0.000 0.265 88 S C -0.238 174.387 174.600 0.042 0.000 1.342 88 S CA -0.773 57.455 58.200 0.047 0.000 1.005 88 S CB 0.680 63.914 63.200 0.057 0.000 0.909 88 S HN 0.756 nan 8.310 nan 0.000 0.555 89 Q N 2.032 121.744 119.800 -0.145 0.000 2.837 89 Q HA 0.258 4.597 4.340 -0.000 0.000 0.235 89 Q C -1.010 175.023 176.000 0.055 0.000 1.348 89 Q CA -0.072 55.497 55.803 -0.391 0.000 0.990 89 Q CB -0.625 27.870 28.738 -0.404 0.000 1.570 89 Q HN 0.801 nan 8.270 nan 0.000 0.575 90 D N -1.781 118.806 120.400 0.312 0.000 2.654 90 D HA 0.165 4.805 4.640 -0.000 0.000 0.231 90 D C 0.400 176.957 176.300 0.429 0.000 1.239 90 D CA -0.815 53.410 54.000 0.375 0.000 0.790 90 D CB 0.576 41.498 40.800 0.204 0.000 1.480 90 D HN -0.097 nan 8.370 nan 0.000 0.442 91 I N -0.065 120.697 120.570 0.319 0.000 2.226 91 I HA -0.058 4.112 4.170 -0.000 0.000 0.245 91 I C -0.834 175.369 176.117 0.142 0.000 1.100 91 I CA 0.655 62.089 61.300 0.224 0.000 1.374 91 I CB -2.366 35.730 38.000 0.160 0.000 1.057 91 I HN 0.426 nan 8.210 nan 0.000 0.413 92 P HA -0.114 nan 4.420 nan 0.000 0.215 92 P C 1.768 179.104 177.300 0.060 0.000 1.153 92 P CA 2.027 65.177 63.100 0.083 0.000 0.853 92 P CB 0.027 31.776 31.700 0.082 0.000 0.788 93 A N -0.042 122.829 122.820 0.086 0.000 1.902 93 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 93 A C 2.131 179.656 177.584 -0.097 0.000 1.181 93 A CA 1.245 53.319 52.037 0.062 0.000 0.623 93 A CB -1.702 17.395 19.000 0.162 0.000 0.818 93 A HN 0.133 nan 8.150 nan 0.000 0.443 94 L N 0.068 121.209 121.223 -0.137 0.000 1.970 94 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 94 L C 2.314 178.983 176.870 -0.335 0.000 1.071 94 L CA 2.176 56.741 54.840 -0.459 0.000 0.751 94 L CB -1.127 40.840 42.059 -0.154 0.000 0.889 94 L HN 0.458 nan 8.230 nan 0.000 0.432 95 L N -0.432 120.729 121.223 -0.102 0.000 2.083 95 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 95 L C 2.452 179.324 176.870 0.003 0.000 1.083 95 L CA 1.577 56.425 54.840 0.012 0.000 0.752 95 L CB -0.878 41.260 42.059 0.132 0.000 0.899 95 L HN 0.296 nan 8.230 nan 0.000 0.433 96 T N -1.293 113.242 114.554 -0.033 0.000 2.867 96 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 96 T C 1.904 176.569 174.700 -0.058 0.000 1.057 96 T CA 1.719 63.801 62.100 -0.028 0.000 1.136 96 T CB -0.087 68.775 68.868 -0.010 0.000 0.874 96 T HN 0.347 nan 8.240 nan 0.000 0.466 97 T N 1.757 116.223 114.554 -0.147 0.000 2.809 97 T HA -0.028 4.322 4.350 -0.000 0.000 0.260 97 T C 2.231 176.789 174.700 -0.237 0.000 1.039 97 T CA 1.402 63.398 62.100 -0.173 0.000 1.141 97 T CB -0.256 68.438 68.868 -0.289 0.000 0.869 97 T HN 0.416 nan 8.240 nan 0.000 0.437 98 V N -2.409 117.287 119.914 -0.363 0.000 3.354 98 V HA 0.391 4.511 4.120 -0.000 0.000 0.258 98 V C 0.703 176.917 176.094 0.200 0.000 1.159 98 V CA 0.577 62.696 62.300 -0.302 0.000 1.125 98 V CB -0.356 31.170 31.823 -0.495 0.000 0.774 98 V HN 0.323 nan 8.190 nan 0.000 0.464 99 F N 0.974 120.876 119.950 -0.079 0.000 2.481 99 F HA 0.743 5.270 4.527 0.000 0.000 0.386 99 F C 1.041 176.809 175.800 -0.054 0.000 1.454 99 F CA -0.499 57.476 58.000 -0.041 0.000 1.092 99 F CB 0.588 39.522 39.000 -0.110 0.000 1.346 99 F HN 0.093 nan 8.300 nan 0.000 0.511 100 G N 0.566 109.327 108.800 -0.066 0.000 2.600 100 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.225 100 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.225 100 G C 1.357 176.159 174.900 -0.164 0.000 1.623 100 G CA 0.252 45.286 45.100 -0.110 0.000 0.903 100 G HN 0.189 nan 8.290 nan 0.000 0.574 101 K N -0.495 119.847 120.400 -0.096 0.000 2.063 101 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 101 K C 2.490 179.012 176.600 -0.130 0.000 1.048 101 K CA 1.119 57.352 56.287 -0.089 0.000 0.928 101 K CB -0.297 32.179 32.500 -0.040 0.000 0.713 101 K HN 0.179 nan 8.250 nan 0.000 0.442 102 L N 1.349 122.497 121.223 -0.125 0.000 2.127 102 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 102 L C 2.085 178.782 176.870 -0.288 0.000 1.089 102 L CA 2.226 56.986 54.840 -0.134 0.000 0.757 102 L CB -0.800 41.242 42.059 -0.029 0.000 0.899 102 L HN 0.297 nan 8.230 nan 0.000 0.434 103 S N -1.529 113.785 115.700 -0.644 0.000 2.469 103 S HA -0.135 4.335 4.470 -0.000 0.000 0.238 103 S C 1.526 175.903 174.600 -0.371 0.000 0.998 103 S CA 1.256 58.864 58.200 -0.987 0.000 0.957 103 S CB -0.592 61.847 63.200 -1.268 0.000 0.764 103 S HN 0.431 nan 8.310 nan 0.000 0.514 104 L N 0.928 122.016 121.223 -0.225 0.000 2.640 104 L HA 0.415 4.755 4.340 -0.000 0.000 0.230 104 L C 0.487 177.330 176.870 -0.044 0.000 1.123 104 L CA 0.170 54.947 54.840 -0.106 0.000 0.900 104 L CB 0.012 42.013 42.059 -0.097 0.000 1.146 104 L HN 0.106 nan 8.230 nan 0.000 0.484 105 D N 1.432 121.803 120.400 -0.049 0.000 2.522 105 D HA 0.371 5.011 4.640 -0.000 0.000 0.218 105 D C 1.043 177.354 176.300 0.018 0.000 1.149 105 D CA 0.794 54.782 54.000 -0.020 0.000 0.981 105 D CB 0.015 40.789 40.800 -0.044 0.000 1.041 105 D HN 0.237 nan 8.370 nan 0.000 0.518 106 G N 3.279 112.116 108.800 0.060 0.000 2.578 106 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.275 106 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.275 106 G C -0.078 174.888 174.900 0.111 0.000 1.271 106 G CA -0.412 44.742 45.100 0.089 0.000 0.941 106 G HN 0.535 nan 8.290 nan 0.000 0.564 107 K N 0.654 121.007 120.400 -0.077 0.000 2.127 107 K HA 0.425 4.745 4.320 -0.000 0.000 0.261 107 K C -0.074 176.427 176.600 -0.164 0.000 1.129 107 K CA 0.321 56.398 56.287 -0.350 0.000 0.993 107 K CB -0.070 32.136 32.500 -0.490 0.000 1.410 107 K HN 0.358 nan 8.250 nan 0.000 0.380 108 I N 2.140 122.695 120.570 -0.024 0.000 2.499 108 I HA 0.267 4.437 4.170 -0.000 0.000 0.288 108 I C -0.538 175.734 176.117 0.258 0.000 1.048 108 I CA -0.835 60.526 61.300 0.103 0.000 1.062 108 I CB 2.072 40.146 38.000 0.124 0.000 1.238 108 I HN 0.278 nan 8.210 nan 0.000 0.426 109 K N 5.872 126.371 120.400 0.164 0.000 2.345 109 K HA 0.484 4.804 4.320 -0.000 0.000 0.255 109 K C -1.403 175.069 176.600 -0.214 0.000 0.934 109 K CA -0.837 55.481 56.287 0.051 0.000 0.801 109 K CB 2.217 34.737 32.500 0.033 0.000 1.137 109 K HN 0.456 nan 8.250 nan 0.000 0.424 110 L N 6.633 127.357 121.223 -0.832 0.000 2.325 110 L HA 0.159 4.498 4.340 -0.000 0.000 0.284 110 L C 0.395 176.978 176.870 -0.478 0.000 1.089 110 L CA 0.190 54.465 54.840 -0.943 0.000 0.836 110 L CB 0.425 41.488 42.059 -1.660 0.000 1.184 110 L HN 0.785 nan 8.230 nan 0.000 0.444 111 I N 2.695 123.068 120.570 -0.329 0.000 2.867 111 I HA 0.221 4.391 4.170 -0.000 0.000 0.265 111 I C 0.432 176.450 176.117 -0.164 0.000 1.162 111 I CA 0.663 61.856 61.300 -0.178 0.000 1.471 111 I CB -0.666 37.272 38.000 -0.103 0.000 1.123 111 I HN 0.636 nan 8.210 nan 0.000 0.440 112 D N -0.772 119.493 120.400 -0.225 0.000 2.653 112 D HA 0.517 5.157 4.640 -0.000 0.000 0.258 112 D C -1.470 174.681 176.300 -0.248 0.000 1.252 112 D CA -0.286 53.593 54.000 -0.202 0.000 0.777 112 D CB 1.796 42.526 40.800 -0.118 0.000 1.339 112 D HN -0.206 nan 8.370 nan 0.000 0.422 113 L N 1.673 122.723 121.223 -0.289 0.000 2.464 113 L HA 0.440 4.780 4.340 -0.000 0.000 0.266 113 L C -1.232 175.456 176.870 -0.303 0.000 0.965 113 L CA -0.686 53.996 54.840 -0.263 0.000 0.833 113 L CB 2.317 44.208 42.059 -0.280 0.000 1.296 113 L HN 0.377 nan 8.230 nan 0.000 0.405 114 H N 2.417 121.489 119.070 0.003 0.000 2.638 114 H HA 0.491 5.047 4.556 -0.000 0.000 0.317 114 H C -0.890 174.541 175.328 0.172 0.000 1.006 114 H CA -0.325 55.826 56.048 0.172 0.000 1.222 114 H CB 0.983 30.811 29.762 0.110 0.000 1.419 114 H HN 0.192 nan 8.280 nan 0.000 0.489 115 F N 0.945 121.014 119.950 0.198 0.000 2.371 115 F HA 0.266 4.793 4.527 -0.000 0.000 0.329 115 F C 1.140 177.081 175.800 0.235 0.000 1.107 115 F CA -0.821 57.302 58.000 0.205 0.000 1.137 115 F CB 0.912 40.008 39.000 0.159 0.000 1.214 115 F HN 0.447 nan 8.300 nan 0.000 0.536 116 S N 0.650 116.614 115.700 0.439 0.000 2.632 116 S HA 0.175 4.645 4.470 -0.000 0.000 0.267 116 S C 0.929 175.697 174.600 0.280 0.000 1.276 116 S CA -0.693 57.689 58.200 0.304 0.000 0.998 116 S CB 1.106 64.463 63.200 0.261 0.000 0.953 116 S HN 0.599 nan 8.310 nan 0.000 0.547 117 E N 1.220 121.521 120.200 0.169 0.000 2.160 117 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 117 E C 2.255 178.918 176.600 0.105 0.000 0.991 117 E CA 1.576 58.036 56.400 0.099 0.000 0.810 117 E CB -0.912 28.817 29.700 0.049 0.000 0.742 117 E HN 0.804 nan 8.360 nan 0.000 0.466 118 A N 0.509 123.410 122.820 0.135 0.000 1.898 118 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 118 A C 2.063 179.771 177.584 0.207 0.000 1.181 118 A CA 1.017 53.124 52.037 0.117 0.000 0.620 118 A CB -0.685 18.360 19.000 0.076 0.000 0.819 118 A HN 0.228 nan 8.150 nan 0.000 0.442 119 F N 0.891 120.940 119.950 0.165 0.000 2.134 119 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 119 F C 2.085 178.018 175.800 0.222 0.000 1.097 119 F CA 1.595 59.752 58.000 0.261 0.000 1.264 119 F CB -0.360 38.912 39.000 0.453 0.000 1.001 119 F HN 0.166 nan 8.300 nan 0.000 0.479 120 K N -0.407 120.234 120.400 0.401 0.000 2.211 120 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 120 K C 2.178 178.773 176.600 -0.008 0.000 1.047 120 K CA 1.029 57.386 56.287 0.117 0.000 0.935 120 K CB -0.203 32.226 32.500 -0.118 0.000 0.728 120 K HN 0.211 nan 8.250 nan 0.000 0.452 121 R N 0.084 120.610 120.500 0.043 0.000 2.189 121 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 121 R C 1.707 178.039 176.300 0.053 0.000 1.092 121 R CA 0.890 56.985 56.100 -0.009 0.000 0.989 121 R CB 0.048 30.348 30.300 -0.000 0.000 0.876 121 R HN 0.125 nan 8.270 nan 0.000 0.457 122 A N 0.067 122.985 122.820 0.163 0.000 2.275 122 A HA 0.217 4.537 4.320 -0.000 0.000 0.212 122 A C 0.463 178.181 177.584 0.222 0.000 1.201 122 A CA -0.041 52.104 52.037 0.180 0.000 0.843 122 A CB 0.314 19.432 19.000 0.197 0.000 0.873 122 A HN 0.067 nan 8.150 nan 0.000 0.492 123 L N 0.259 121.624 121.223 0.237 0.000 2.325 123 L HA 0.339 4.679 4.340 -0.000 0.000 0.278 123 L C -1.332 175.689 176.870 0.252 0.000 1.023 123 L CA -2.018 52.971 54.840 0.249 0.000 0.811 123 L CB 2.075 44.281 42.059 0.244 0.000 1.249 123 L HN 0.048 nan 8.230 nan 0.000 0.431 124 P HA 0.056 nan 4.420 nan 0.000 0.216 124 P C 0.572 178.007 177.300 0.225 0.000 1.156 124 P CA 0.940 64.124 63.100 0.140 0.000 0.855 124 P CB 0.565 32.310 31.700 0.074 0.000 0.786 125 G N 0.557 109.482 108.800 0.208 0.000 2.795 125 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.664 125 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.664 125 G C -3.109 171.847 174.900 0.093 0.000 1.381 125 G CA -0.714 44.504 45.100 0.196 0.000 0.853 125 G HN 0.109 nan 8.290 nan 0.000 0.545 126 P HA 0.250 nan 4.420 nan 0.000 0.271 126 P C 0.858 178.191 177.300 0.055 0.000 1.216 126 P CA -0.169 62.968 63.100 0.062 0.000 0.776 126 P CB 0.809 32.535 31.700 0.043 0.000 0.881 127 K N 1.486 121.926 120.400 0.066 0.000 2.057 127 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 127 K C 1.158 177.627 176.600 -0.217 0.000 1.050 127 K CA 1.804 58.044 56.287 -0.079 0.000 0.935 127 K CB -0.231 32.218 32.500 -0.085 0.000 0.715 127 K HN 0.444 nan 8.250 nan 0.000 0.439 128 F N -0.281 119.673 119.950 0.005 0.000 2.490 128 F HA 0.204 4.731 4.527 -0.000 0.000 0.280 128 F C 1.445 177.246 175.800 0.002 0.000 1.030 128 F CA 0.480 58.490 58.000 0.016 0.000 1.367 128 F CB -0.508 38.488 39.000 -0.007 0.000 1.131 128 F HN 0.136 nan 8.300 nan 0.000 0.632 129 G N 0.898 109.771 108.800 0.123 0.000 2.806 129 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.236 129 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.236 129 G C 0.825 175.682 174.900 -0.073 0.000 1.387 129 G CA -0.210 44.885 45.100 -0.007 0.000 0.884 129 G HN 0.144 nan 8.290 nan 0.000 0.560 130 V N -0.090 119.669 119.914 -0.259 0.000 2.250 130 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 130 V C 2.285 178.272 176.094 -0.179 0.000 1.060 130 V CA 3.266 65.210 62.300 -0.593 0.000 1.030 130 V CB -1.222 30.164 31.823 -0.728 0.000 0.643 130 V HN 0.746 nan 8.190 nan 0.000 0.445 131 Y N 1.694 121.946 120.300 -0.081 0.000 2.114 131 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 131 Y C 2.328 178.315 175.900 0.145 0.000 1.165 131 Y CA 2.095 60.249 58.100 0.090 0.000 1.148 131 Y CB -0.877 37.634 38.460 0.086 0.000 0.972 131 Y HN 0.196 nan 8.280 nan 0.000 0.504 132 G N 0.637 109.537 108.800 0.167 0.000 2.418 132 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 132 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 132 G C 1.518 176.489 174.900 0.119 0.000 1.158 132 G CA 1.186 46.414 45.100 0.212 0.000 0.771 132 G HN 0.408 nan 8.290 nan 0.000 0.545 133 I N 0.740 121.357 120.570 0.079 0.000 2.252 133 I HA -0.038 4.132 4.170 -0.000 0.000 0.245 133 I C 2.779 178.870 176.117 -0.043 0.000 1.102 133 I CA 0.879 62.209 61.300 0.050 0.000 1.385 133 I CB -1.016 37.093 38.000 0.181 0.000 1.064 133 I HN 0.172 nan 8.210 nan 0.000 0.414 134 R N 0.689 121.107 120.500 -0.137 0.000 2.096 134 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 134 R C 2.281 178.142 176.300 -0.731 0.000 1.127 134 R CA 1.254 57.019 56.100 -0.558 0.000 0.968 134 R CB -0.264 29.476 30.300 -0.933 0.000 0.861 134 R HN 0.334 nan 8.270 nan 0.000 0.440 135 K N 0.773 120.947 120.400 -0.377 0.000 2.097 135 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 135 K C 1.958 178.544 176.600 -0.023 0.000 1.049 135 K CA 1.074 57.353 56.287 -0.015 0.000 0.933 135 K CB -0.042 32.372 32.500 -0.142 0.000 0.717 135 K HN 0.024 nan 8.250 nan 0.000 0.442 136 L N 1.114 122.302 121.223 -0.057 0.000 2.141 136 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 136 L C 1.787 178.608 176.870 -0.081 0.000 1.094 136 L CA 1.392 56.204 54.840 -0.046 0.000 0.763 136 L CB -0.011 42.012 42.059 -0.060 0.000 0.908 136 L HN 0.209 nan 8.230 nan 0.000 0.437 137 L N -1.499 119.653 121.223 -0.119 0.000 2.585 137 L HA 0.286 4.626 4.340 -0.000 0.000 0.226 137 L C 1.408 178.229 176.870 -0.082 0.000 1.113 137 L CA 0.464 55.231 54.840 -0.121 0.000 0.876 137 L CB -0.488 41.487 42.059 -0.141 0.000 1.072 137 L HN 0.389 nan 8.230 nan 0.000 0.468 138 G N 1.533 110.300 108.800 -0.056 0.000 2.258 138 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.274 138 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.274 138 G C 0.014 174.953 174.900 0.065 0.000 1.021 138 G CA 0.615 45.767 45.100 0.087 0.000 0.798 138 G HN 0.410 nan 8.290 nan 0.000 0.507 139 E N -0.871 119.225 120.200 -0.173 0.000 2.235 139 E HA 0.690 5.040 4.350 -0.000 0.000 0.252 139 E C 0.133 176.540 176.600 -0.321 0.000 0.886 139 E CA -1.126 55.210 56.400 -0.108 0.000 0.767 139 E CB 0.271 29.929 29.700 -0.069 0.000 1.205 139 E HN 0.071 nan 8.360 nan 0.000 0.421 140 F N 2.157 122.145 119.950 0.063 0.000 2.746 140 F HA 0.306 4.833 4.527 -0.000 0.000 0.320 140 F C 0.673 176.523 175.800 0.083 0.000 1.097 140 F CA -0.170 57.873 58.000 0.073 0.000 1.195 140 F CB 0.889 39.921 39.000 0.053 0.000 1.056 140 F HN 0.436 nan 8.300 nan 0.000 0.562 141 E N 0.987 121.315 120.200 0.213 0.000 2.609 141 E HA 0.258 4.608 4.350 -0.000 0.000 0.208 141 E C 0.104 176.775 176.600 0.119 0.000 1.013 141 E CA -0.111 56.384 56.400 0.159 0.000 1.093 141 E CB 0.782 30.563 29.700 0.135 0.000 1.129 141 E HN -0.004 nan 8.360 nan 0.000 0.450 142 R N 1.459 122.026 120.500 0.112 0.000 2.725 142 R HA 0.181 4.521 4.340 -0.000 0.000 0.254 142 R C -3.162 173.179 176.300 0.067 0.000 1.076 142 R CA -1.620 54.530 56.100 0.084 0.000 0.940 142 R CB 1.451 31.786 30.300 0.058 0.000 1.260 142 R HN -0.066 nan 8.270 nan 0.000 0.466 143 P HA 0.202 nan 4.420 nan 0.000 0.275 143 P C -0.169 177.049 177.300 -0.138 0.000 1.228 143 P CA -0.290 62.765 63.100 -0.075 0.000 0.786 143 P CB 0.872 32.429 31.700 -0.238 0.000 0.927 144 L N 1.967 123.053 121.223 -0.227 0.000 2.456 144 L HA 0.390 4.730 4.340 -0.000 0.000 0.257 144 L C 0.810 177.534 176.870 -0.242 0.000 1.162 144 L CA -0.789 53.907 54.840 -0.240 0.000 0.808 144 L CB 0.253 42.091 42.059 -0.367 0.000 1.136 144 L HN 0.284 nan 8.230 nan 0.000 0.466 145 L N 2.930 124.041 121.223 -0.187 0.000 2.333 145 L HA 0.531 4.871 4.340 -0.000 0.000 0.280 145 L C -0.627 176.105 176.870 -0.230 0.000 1.004 145 L CA -0.322 54.399 54.840 -0.198 0.000 0.820 145 L CB 1.676 43.654 42.059 -0.135 0.000 1.247 145 L HN 0.676 nan 8.230 nan 0.000 0.416 146 M N 4.070 123.498 119.600 -0.286 0.000 2.535 146 M HA 0.483 4.963 4.480 -0.000 0.000 0.314 146 M C -1.149 174.970 176.300 -0.302 0.000 1.153 146 M CA -0.143 54.991 55.300 -0.278 0.000 0.924 146 M CB 2.240 34.670 32.600 -0.284 0.000 1.710 146 M HN 0.574 nan 8.290 nan 0.000 0.451 147 S N 3.563 119.109 115.700 -0.258 0.000 2.632 147 S HA 0.845 5.315 4.470 -0.000 0.000 0.289 147 S C -1.254 173.228 174.600 -0.196 0.000 1.115 147 S CA -0.752 57.301 58.200 -0.245 0.000 0.889 147 S CB 1.478 64.528 63.200 -0.250 0.000 1.116 147 S HN 0.732 nan 8.310 nan 0.000 0.486 148 I N 1.954 122.450 120.570 -0.124 0.000 2.828 148 I HA 0.449 4.619 4.170 -0.000 0.000 0.302 148 I C -0.924 175.197 176.117 0.007 0.000 1.101 148 I CA -0.952 60.305 61.300 -0.072 0.000 1.031 148 I CB 1.726 39.727 38.000 0.001 0.000 1.231 148 I HN 0.577 nan 8.210 nan 0.000 0.427 149 F N 3.167 123.152 119.950 0.057 0.000 2.563 149 F HA 0.044 4.571 4.527 -0.000 0.000 0.363 149 F C 1.782 177.436 175.800 -0.244 0.000 1.123 149 F CA 0.225 58.183 58.000 -0.069 0.000 1.307 149 F CB 0.503 39.460 39.000 -0.071 0.000 1.115 149 F HN 0.531 nan 8.300 nan 0.000 0.592 150 K N 1.868 121.961 120.400 -0.513 0.000 2.063 150 K HA -0.006 4.314 4.320 -0.000 0.000 0.208 150 K C 0.548 177.057 176.600 -0.153 0.000 1.048 150 K CA 1.362 57.398 56.287 -0.418 0.000 0.928 150 K CB -0.186 31.933 32.500 -0.636 0.000 0.713 150 K HN 0.865 nan 8.250 nan 0.000 0.442 151 G N -1.583 107.134 108.800 -0.138 0.000 2.616 151 G HA2 0.387 4.347 3.960 -0.000 0.000 0.294 151 G HA3 0.387 4.347 3.960 -0.000 0.000 0.294 151 G C -0.452 174.314 174.900 -0.223 0.000 1.489 151 G CA -0.723 44.296 45.100 -0.135 0.000 0.836 151 G HN -0.065 nan 8.290 nan 0.000 0.527 152 V N 1.336 121.057 119.914 -0.321 0.000 3.137 152 V HA 0.256 4.376 4.120 -0.000 0.000 0.236 152 V C 1.162 176.990 176.094 -0.444 0.000 1.260 152 V CA 0.037 61.994 62.300 -0.571 0.000 1.244 152 V CB -0.067 31.129 31.823 -1.045 0.000 1.016 152 V HN 0.655 nan 8.190 nan 0.000 0.477 153 I N 2.637 123.025 120.570 -0.305 0.000 3.015 153 I HA 0.040 4.210 4.170 -0.000 0.000 0.309 153 I C 1.626 177.663 176.117 -0.133 0.000 1.229 153 I CA 1.919 63.110 61.300 -0.181 0.000 1.430 153 I CB -1.056 36.884 38.000 -0.100 0.000 1.347 153 I HN 0.588 nan 8.210 nan 0.000 0.544 154 G N 6.133 114.873 108.800 -0.100 0.000 2.168 154 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 154 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 154 G C 0.478 175.332 174.900 -0.076 0.000 0.997 154 G CA -0.006 45.054 45.100 -0.066 0.000 0.708 154 G HN 0.649 nan 8.290 nan 0.000 0.520 155 R N 0.645 121.074 120.500 -0.118 0.000 2.460 155 R HA 0.491 4.831 4.340 -0.000 0.000 0.303 155 R C -0.169 176.081 176.300 -0.083 0.000 0.968 155 R CA -0.435 55.601 56.100 -0.108 0.000 0.889 155 R CB 1.005 31.213 30.300 -0.153 0.000 1.123 155 R HN 0.419 nan 8.270 nan 0.000 0.455 156 D N 1.825 122.197 120.400 -0.046 0.000 2.358 156 D HA -0.042 4.598 4.640 -0.000 0.000 0.244 156 D C 1.180 177.471 176.300 -0.015 0.000 1.163 156 D CA -0.543 53.445 54.000 -0.019 0.000 0.945 156 D CB 0.802 41.597 40.800 -0.008 0.000 1.152 156 D HN 0.315 nan 8.370 nan 0.000 0.451 157 L N 0.441 121.670 121.223 0.010 0.000 2.051 157 L HA -0.299 4.041 4.340 -0.000 0.000 0.214 157 L C 2.294 179.168 176.870 0.006 0.000 1.076 157 L CA 2.084 56.935 54.840 0.018 0.000 0.758 157 L CB -0.463 41.611 42.059 0.025 0.000 0.890 157 L HN 0.641 nan 8.230 nan 0.000 0.433 158 S N -0.613 115.090 115.700 0.005 0.000 2.365 158 S HA -0.287 4.183 4.470 -0.000 0.000 0.225 158 S C 1.818 176.422 174.600 0.008 0.000 1.039 158 S CA 1.982 60.186 58.200 0.007 0.000 1.033 158 S CB -0.344 62.859 63.200 0.005 0.000 0.887 158 S HN 0.563 nan 8.310 nan 0.000 0.447 159 D N 0.691 121.088 120.400 -0.005 0.000 2.078 159 D HA -0.100 4.540 4.640 -0.000 0.000 0.193 159 D C 2.120 178.423 176.300 0.004 0.000 0.990 159 D CA 1.350 55.346 54.000 -0.006 0.000 0.827 159 D CB -0.300 40.479 40.800 -0.035 0.000 0.975 159 D HN 0.362 nan 8.370 nan 0.000 0.451 160 I N 1.346 121.890 120.570 -0.044 0.000 2.151 160 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 160 I C 2.407 178.575 176.117 0.084 0.000 1.080 160 I CA 1.223 62.473 61.300 -0.084 0.000 1.339 160 I CB -0.907 36.983 38.000 -0.182 0.000 1.039 160 I HN 0.119 nan 8.210 nan 0.000 0.409 161 K N 0.236 120.666 120.400 0.050 0.000 2.032 161 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 161 K C 2.053 178.697 176.600 0.074 0.000 1.048 161 K CA 1.679 58.000 56.287 0.056 0.000 0.927 161 K CB -0.190 32.324 32.500 0.023 0.000 0.712 161 K HN 0.153 nan 8.250 nan 0.000 0.441 162 E N 1.467 121.709 120.200 0.069 0.000 2.106 162 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 162 E C 1.936 178.599 176.600 0.106 0.000 0.984 162 E CA 1.447 57.888 56.400 0.067 0.000 0.806 162 E CB 0.006 29.739 29.700 0.055 0.000 0.750 162 E HN 0.231 nan 8.360 nan 0.000 0.458 163 Q N -0.176 119.732 119.800 0.180 0.000 2.096 163 Q HA -0.159 4.180 4.340 -0.000 0.000 0.204 163 Q C 2.372 178.483 176.000 0.184 0.000 0.982 163 Q CA 1.480 57.453 55.803 0.284 0.000 0.850 163 Q CB -0.200 28.799 28.738 0.435 0.000 0.901 163 Q HN 0.369 nan 8.270 nan 0.000 0.422 164 L N 0.428 121.762 121.223 0.185 0.000 2.017 164 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 164 L C 2.478 179.306 176.870 -0.070 0.000 1.073 164 L CA 1.306 56.123 54.840 -0.038 0.000 0.745 164 L CB -0.105 41.948 42.059 -0.009 0.000 0.894 164 L HN 0.142 nan 8.230 nan 0.000 0.432 165 R N -0.770 119.720 120.500 -0.017 0.000 2.094 165 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 165 R C 2.233 178.512 176.300 -0.035 0.000 1.137 165 R CA 1.600 57.686 56.100 -0.024 0.000 0.943 165 R CB -0.547 29.751 30.300 -0.003 0.000 0.850 165 R HN 0.441 nan 8.270 nan 0.000 0.433 166 Q N 0.824 120.610 119.800 -0.023 0.000 2.181 166 Q HA -0.181 4.159 4.340 -0.000 0.000 0.205 166 Q C 2.023 177.956 176.000 -0.113 0.000 0.980 166 Q CA 1.562 57.335 55.803 -0.051 0.000 0.862 166 Q CB -0.163 28.561 28.738 -0.022 0.000 0.905 166 Q HN 0.516 nan 8.270 nan 0.000 0.429 167 Q N -0.275 119.441 119.800 -0.141 0.000 2.049 167 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 167 Q C 2.077 177.995 176.000 -0.137 0.000 0.971 167 Q CA 1.257 56.941 55.803 -0.199 0.000 0.833 167 Q CB -0.149 28.440 28.738 -0.248 0.000 0.896 167 Q HN 0.386 nan 8.270 nan 0.000 0.434 168 A N 1.073 123.832 122.820 -0.102 0.000 1.845 168 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 168 A C 2.040 179.620 177.584 -0.007 0.000 1.195 168 A CA 1.248 53.262 52.037 -0.039 0.000 0.616 168 A CB -0.940 18.040 19.000 -0.034 0.000 0.832 168 A HN 0.326 nan 8.150 nan 0.000 0.443 169 L N -0.333 120.872 121.223 -0.031 0.000 2.263 169 L HA -0.166 4.174 4.340 -0.000 0.000 0.216 169 L C 2.570 179.398 176.870 -0.069 0.000 1.111 169 L CA 0.766 55.584 54.840 -0.036 0.000 0.773 169 L CB -0.650 41.386 42.059 -0.039 0.000 0.906 169 L HN 0.537 nan 8.230 nan 0.000 0.439 170 G N -0.999 107.746 108.800 -0.092 0.000 2.484 170 G HA2 0.122 4.082 3.960 -0.000 0.000 0.218 170 G HA3 0.122 4.082 3.960 -0.000 0.000 0.218 170 G C 1.267 176.082 174.900 -0.141 0.000 1.130 170 G CA 0.649 45.676 45.100 -0.121 0.000 0.784 170 G HN 0.536 nan 8.290 nan 0.000 0.543 171 G N -1.177 107.537 108.800 -0.143 0.000 2.168 171 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.197 171 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.197 171 G C 0.459 175.253 174.900 -0.177 0.000 0.997 171 G CA 0.389 45.294 45.100 -0.325 0.000 0.658 171 G HN 1.428 nan 8.290 nan 0.000 0.513 172 V N -1.557 118.333 119.914 -0.041 0.000 2.963 172 V HA 0.492 4.612 4.120 -0.000 0.000 0.306 172 V C 1.105 177.282 176.094 0.138 0.000 1.077 172 V CA 0.744 63.029 62.300 -0.024 0.000 1.124 172 V CB 1.158 32.905 31.823 -0.126 0.000 0.987 172 V HN 0.117 nan 8.190 nan 0.000 0.487 173 D N 2.350 122.773 120.400 0.039 0.000 2.271 173 D HA 0.198 4.838 4.640 -0.000 0.000 0.206 173 D C 0.144 176.379 176.300 -0.107 0.000 0.967 173 D CA 1.045 55.038 54.000 -0.012 0.000 0.867 173 D CB 0.418 41.182 40.800 -0.061 0.000 0.960 173 D HN 0.492 nan 8.370 nan 0.000 0.509 174 L N 0.544 121.681 121.223 -0.143 0.000 2.422 174 L HA 0.443 4.783 4.340 -0.000 0.000 0.264 174 L C -0.714 176.050 176.870 -0.176 0.000 0.984 174 L CA -0.439 54.296 54.840 -0.176 0.000 0.819 174 L CB 3.070 44.970 42.059 -0.265 0.000 1.330 174 L HN -0.261 nan 8.230 nan 0.000 0.410 175 I N 2.641 123.133 120.570 -0.131 0.000 2.418 175 I HA 0.440 4.610 4.170 -0.000 0.000 0.287 175 I C -0.542 175.572 176.117 -0.005 0.000 1.008 175 I CA -0.601 60.611 61.300 -0.147 0.000 1.104 175 I CB 1.886 39.751 38.000 -0.224 0.000 1.264 175 I HN 0.628 nan 8.210 nan 0.000 0.438 176 K N 4.687 125.058 120.400 -0.048 0.000 2.259 176 K HA 0.504 4.824 4.320 -0.000 0.000 0.249 176 K C -0.922 175.823 176.600 0.242 0.000 0.942 176 K CA -0.818 55.498 56.287 0.047 0.000 0.816 176 K CB 1.884 34.352 32.500 -0.053 0.000 1.155 176 K HN 0.243 nan 8.250 nan 0.000 0.428 177 D N 1.293 121.897 120.400 0.340 0.000 2.363 177 D HA -0.015 4.625 4.640 -0.000 0.000 0.240 177 D C -0.580 175.904 176.300 0.306 0.000 1.236 177 D CA 0.226 54.540 54.000 0.523 0.000 0.927 177 D CB 0.647 41.632 40.800 0.309 0.000 1.150 177 D HN 0.590 nan 8.370 nan 0.000 0.458 178 D N -0.098 120.467 120.400 0.275 0.000 2.350 178 D HA 0.003 4.643 4.640 -0.000 0.000 0.249 178 D C 0.521 176.790 176.300 -0.052 0.000 1.119 178 D CA -0.194 53.846 54.000 0.067 0.000 0.886 178 D CB 0.806 41.589 40.800 -0.028 0.000 1.195 178 D HN 0.208 nan 8.370 nan 0.000 0.437 179 E N 2.437 122.529 120.200 -0.181 0.000 2.333 179 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 179 E C 1.363 177.726 176.600 -0.395 0.000 1.007 179 E CA 0.864 57.079 56.400 -0.309 0.000 0.845 179 E CB -0.537 28.827 29.700 -0.560 0.000 0.766 179 E HN 0.655 nan 8.360 nan 0.000 0.507 180 I N -2.638 117.714 120.570 -0.363 0.000 3.884 180 I HA 0.249 4.419 4.170 -0.000 0.000 0.330 180 I C -0.103 175.596 176.117 -0.697 0.000 1.451 180 I CA -0.539 60.431 61.300 -0.550 0.000 1.165 180 I CB -0.143 37.811 38.000 -0.076 0.000 1.097 180 I HN -0.124 nan 8.210 nan 0.000 0.404 181 F N 2.924 122.438 119.950 -0.726 0.000 2.423 181 F HA 0.455 4.982 4.527 -0.000 0.000 0.356 181 F C -0.510 174.979 175.800 -0.518 0.000 1.170 181 F CA -0.762 56.973 58.000 -0.441 0.000 1.163 181 F CB 0.298 39.151 39.000 -0.245 0.000 1.318 181 F HN -0.053 nan 8.300 nan 0.000 0.569 182 F N 2.246 122.403 119.950 0.345 0.000 2.525 182 F HA 0.303 4.830 4.527 0.000 0.000 0.346 182 F C 0.501 176.393 175.800 0.152 0.000 1.072 182 F CA -1.156 56.946 58.000 0.169 0.000 1.033 182 F CB 0.538 39.598 39.000 0.100 0.000 1.324 182 F HN 0.129 nan 8.300 nan 0.000 0.491 183 E N 0.995 121.372 120.200 0.295 0.000 1.775 183 E HA 0.065 4.415 4.350 -0.000 0.000 0.266 183 E C 0.755 177.451 176.600 0.159 0.000 1.191 183 E CA 0.135 56.637 56.400 0.171 0.000 1.048 183 E CB -0.247 29.516 29.700 0.105 0.000 1.081 183 E HN 0.664 nan 8.360 nan 0.000 0.434 184 T N -2.123 112.540 114.554 0.182 0.000 3.054 184 T HA 0.291 4.641 4.350 -0.000 0.000 0.255 184 T C 1.332 176.093 174.700 0.102 0.000 1.035 184 T CA 0.238 62.420 62.100 0.138 0.000 0.941 184 T CB 0.437 69.397 68.868 0.153 0.000 1.026 184 T HN 0.408 nan 8.240 nan 0.000 0.533 185 G N 1.275 110.136 108.800 0.103 0.000 2.199 185 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 185 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 185 G C 0.681 175.627 174.900 0.078 0.000 0.982 185 G CA 0.363 45.508 45.100 0.076 0.000 0.632 185 G HN 0.525 nan 8.290 nan 0.000 0.529 186 L N -0.204 121.081 121.223 0.104 0.000 2.162 186 L HA 0.511 4.851 4.340 -0.000 0.000 0.205 186 L C 1.683 178.620 176.870 0.113 0.000 1.086 186 L CA 1.428 56.323 54.840 0.092 0.000 0.778 186 L CB 0.034 42.140 42.059 0.078 0.000 0.928 186 L HN 0.680 nan 8.230 nan 0.000 0.446 187 A N -0.385 122.539 122.820 0.174 0.000 3.005 187 A HA 0.500 4.820 4.320 -0.000 0.000 0.308 187 A C -2.593 175.015 177.584 0.040 0.000 1.173 187 A CA -0.928 51.192 52.037 0.139 0.000 0.796 187 A CB -0.000 19.167 19.000 0.279 0.000 1.325 187 A HN -0.128 nan 8.150 nan 0.000 0.467 188 P HA 0.050 nan 4.420 nan 0.000 0.267 188 P C 0.949 178.239 177.300 -0.016 0.000 1.201 188 P CA -0.068 63.048 63.100 0.026 0.000 0.775 188 P CB 0.346 32.073 31.700 0.045 0.000 0.854 189 F N 2.411 122.277 119.950 -0.141 0.000 2.043 189 F HA -0.286 4.241 4.527 0.000 0.000 0.297 189 F C 1.924 177.656 175.800 -0.113 0.000 1.118 189 F CA 1.814 59.714 58.000 -0.168 0.000 1.202 189 F CB -0.191 38.737 39.000 -0.120 0.000 0.965 189 F HN 0.397 nan 8.300 nan 0.000 0.482 190 E N -0.806 119.353 120.200 -0.068 0.000 2.204 190 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 190 E C 2.029 178.544 176.600 -0.141 0.000 0.989 190 E CA 1.594 57.895 56.400 -0.165 0.000 0.824 190 E CB -0.233 29.470 29.700 0.005 0.000 0.756 190 E HN 0.449 nan 8.360 nan 0.000 0.477 191 T N 0.613 115.119 114.554 -0.081 0.000 2.857 191 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 191 T C 1.754 176.421 174.700 -0.055 0.000 1.048 191 T CA 0.575 62.645 62.100 -0.050 0.000 1.139 191 T CB -0.007 68.851 68.868 -0.016 0.000 0.874 191 T HN 0.103 nan 8.240 nan 0.000 0.455 192 R N 0.562 121.009 120.500 -0.087 0.000 2.073 192 R HA 0.055 4.395 4.340 -0.000 0.000 0.234 192 R C 2.430 178.773 176.300 0.072 0.000 1.134 192 R CA 1.135 57.235 56.100 -0.001 0.000 0.952 192 R CB -0.571 29.700 30.300 -0.048 0.000 0.850 192 R HN 0.399 nan 8.270 nan 0.000 0.433 193 I N 0.726 121.219 120.570 -0.129 0.000 2.208 193 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 193 I C 2.661 178.753 176.117 -0.042 0.000 1.097 193 I CA 1.356 62.577 61.300 -0.132 0.000 1.363 193 I CB -0.452 37.332 38.000 -0.360 0.000 1.051 193 I HN 0.182 nan 8.210 nan 0.000 0.413 194 A N 0.498 123.281 122.820 -0.061 0.000 1.841 194 A HA -0.176 4.144 4.320 -0.000 0.000 0.214 194 A C 2.272 179.848 177.584 -0.013 0.000 1.195 194 A CA 1.425 53.441 52.037 -0.035 0.000 0.611 194 A CB -0.500 18.478 19.000 -0.036 0.000 0.835 194 A HN 0.317 nan 8.150 nan 0.000 0.443 195 E N -0.339 119.857 120.200 -0.007 0.000 2.110 195 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 195 E C 2.162 178.751 176.600 -0.017 0.000 0.988 195 E CA 1.180 57.575 56.400 -0.008 0.000 0.804 195 E CB -0.764 28.934 29.700 -0.004 0.000 0.745 195 E HN 0.582 nan 8.360 nan 0.000 0.458 196 G N 1.753 110.550 108.800 -0.005 0.000 2.418 196 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 196 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 196 G C 1.611 176.499 174.900 -0.020 0.000 1.158 196 G CA 1.023 46.077 45.100 -0.078 0.000 0.771 196 G HN 0.242 nan 8.290 nan 0.000 0.545 197 K N 0.159 120.574 120.400 0.026 0.000 2.026 197 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 197 K C 2.497 179.089 176.600 -0.014 0.000 1.048 197 K CA 1.741 58.030 56.287 0.004 0.000 0.929 197 K CB -0.262 32.233 32.500 -0.008 0.000 0.713 197 K HN 0.468 nan 8.250 nan 0.000 0.439 198 Q N 0.718 120.511 119.800 -0.013 0.000 2.020 198 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 198 Q C 2.118 178.113 176.000 -0.008 0.000 0.982 198 Q CA 1.874 57.672 55.803 -0.009 0.000 0.838 198 Q CB -0.144 28.589 28.738 -0.008 0.000 0.899 198 Q HN 0.415 nan 8.270 nan 0.000 0.423 199 I N 0.771 121.330 120.570 -0.019 0.000 2.208 199 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 199 I C 2.220 178.327 176.117 -0.016 0.000 1.097 199 I CA 1.080 62.367 61.300 -0.022 0.000 1.363 199 I CB -0.225 37.748 38.000 -0.044 0.000 1.051 199 I HN 0.335 nan 8.210 nan 0.000 0.413 200 L N 0.123 121.331 121.223 -0.026 0.000 2.217 200 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 200 L C 2.444 179.333 176.870 0.032 0.000 1.107 200 L CA 1.143 55.977 54.840 -0.011 0.000 0.783 200 L CB -0.478 41.561 42.059 -0.034 0.000 0.919 200 L HN 0.220 nan 8.230 nan 0.000 0.442 201 K N 0.121 120.534 120.400 0.021 0.000 2.103 201 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 201 K C 1.934 178.594 176.600 0.099 0.000 1.052 201 K CA 1.028 57.346 56.287 0.051 0.000 0.945 201 K CB 0.084 32.592 32.500 0.013 0.000 0.722 201 K HN 0.361 nan 8.250 nan 0.000 0.443 202 E N 0.049 120.281 120.200 0.054 0.000 2.047 202 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 202 E C 2.067 178.694 176.600 0.045 0.000 0.987 202 E CA 1.834 58.260 56.400 0.043 0.000 0.799 202 E CB -0.202 29.510 29.700 0.019 0.000 0.752 202 E HN 0.405 nan 8.360 nan 0.000 0.449 203 T N -0.916 113.665 114.554 0.044 0.000 2.788 203 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 203 T C 1.923 176.655 174.700 0.053 0.000 1.044 203 T CA 1.166 63.288 62.100 0.036 0.000 1.139 203 T CB -0.568 68.318 68.868 0.030 0.000 0.867 203 T HN 0.269 nan 8.240 nan 0.000 0.454 204 Y N 2.138 122.428 120.300 -0.016 0.000 2.200 204 Y HA -0.043 4.507 4.550 -0.000 0.000 0.290 204 Y C 2.539 178.436 175.900 -0.004 0.000 1.137 204 Y CA 1.582 59.673 58.100 -0.015 0.000 1.163 204 Y CB -0.185 38.252 38.460 -0.038 0.000 0.988 204 Y HN 0.067 nan 8.280 nan 0.000 0.518 205 E N 0.292 120.516 120.200 0.040 0.000 2.153 205 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 205 E C 2.009 178.553 176.600 -0.094 0.000 0.988 205 E CA 1.336 57.721 56.400 -0.025 0.000 0.811 205 E CB -0.226 29.504 29.700 0.050 0.000 0.746 205 E HN 0.681 nan 8.360 nan 0.000 0.466 206 Q N -0.135 119.622 119.800 -0.071 0.000 2.163 206 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 206 Q C 1.735 177.679 176.000 -0.093 0.000 0.954 206 Q CA 1.632 57.396 55.803 -0.065 0.000 0.851 206 Q CB 0.304 29.021 28.738 -0.034 0.000 0.928 206 Q HN 0.327 nan 8.270 nan 0.000 0.459 207 T N -5.451 109.029 114.554 -0.123 0.000 2.969 207 T HA 0.307 4.657 4.350 -0.000 0.000 0.250 207 T C 1.259 175.852 174.700 -0.179 0.000 1.021 207 T CA 0.668 62.701 62.100 -0.111 0.000 1.003 207 T CB 0.817 69.663 68.868 -0.037 0.000 1.040 207 T HN 0.409 nan 8.240 nan 0.000 0.492 208 G N 1.239 109.788 108.800 -0.418 0.000 2.179 208 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 208 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 208 G C -0.106 174.590 174.900 -0.341 0.000 0.977 208 G CA 0.406 45.159 45.100 -0.578 0.000 0.641 208 G HN 1.005 nan 8.290 nan 0.000 0.533 209 H N 0.200 119.128 119.070 -0.237 0.000 2.476 209 H HA 0.690 5.246 4.556 -0.000 0.000 0.328 209 H C 0.182 175.662 175.328 0.254 0.000 1.073 209 H CA -0.737 55.324 56.048 0.021 0.000 1.229 209 H CB 1.169 30.919 29.762 -0.020 0.000 1.432 209 H HN 0.137 nan 8.280 nan 0.000 0.477 210 K N 3.143 123.411 120.400 -0.219 0.000 2.276 210 K HA 0.327 4.647 4.320 -0.000 0.000 0.283 210 K C -0.955 175.369 176.600 -0.462 0.000 1.044 210 K CA -0.166 56.009 56.287 -0.187 0.000 0.944 210 K CB 0.701 33.100 32.500 -0.168 0.000 1.012 210 K HN 0.705 nan 8.250 nan 0.000 0.472 211 T N 4.390 118.807 114.554 -0.228 0.000 2.876 211 T HA 0.509 4.859 4.350 -0.000 0.000 0.289 211 T C -0.800 173.831 174.700 -0.114 0.000 1.014 211 T CA -0.732 61.269 62.100 -0.165 0.000 0.986 211 T CB 0.754 69.573 68.868 -0.081 0.000 1.021 211 T HN 0.392 nan 8.240 nan 0.000 0.458 212 L N 2.391 123.554 121.223 -0.100 0.000 2.334 212 L HA 0.560 4.900 4.340 -0.000 0.000 0.276 212 L C -1.238 175.631 176.870 -0.003 0.000 1.014 212 L CA -1.200 53.599 54.840 -0.069 0.000 0.815 212 L CB 1.381 43.380 42.059 -0.100 0.000 1.268 212 L HN 0.598 nan 8.230 nan 0.000 0.428 213 Y N 2.484 122.705 120.300 -0.132 0.000 2.356 213 Y HA 0.616 5.166 4.550 -0.000 0.000 0.334 213 Y C -0.188 175.644 175.900 -0.113 0.000 0.958 213 Y CA -1.627 56.406 58.100 -0.112 0.000 1.196 213 Y CB 1.392 39.810 38.460 -0.069 0.000 1.137 213 Y HN 0.555 nan 8.280 nan 0.000 0.485 214 A N 6.940 129.647 122.820 -0.189 0.000 2.343 214 A HA 0.585 4.905 4.320 -0.000 0.000 0.305 214 A C -0.930 176.383 177.584 -0.452 0.000 1.308 214 A CA -0.508 51.347 52.037 -0.303 0.000 0.949 214 A CB -0.507 18.340 19.000 -0.254 0.000 1.148 214 A HN 0.528 nan 8.150 nan 0.000 0.545 215 V N 3.468 123.058 119.914 -0.540 0.000 2.498 215 V HA 0.104 4.224 4.120 -0.000 0.000 0.279 215 V C 0.649 176.690 176.094 -0.088 0.000 1.048 215 V CA -0.827 61.178 62.300 -0.492 0.000 0.967 215 V CB 1.031 32.487 31.823 -0.613 0.000 0.988 215 V HN 0.901 nan 8.190 nan 0.000 0.473 216 N N 3.968 122.645 118.700 -0.038 0.000 2.447 216 N HA 0.084 4.824 4.740 -0.000 0.000 0.263 216 N C -0.724 174.850 175.510 0.106 0.000 1.226 216 N CA 0.225 53.294 53.050 0.032 0.000 0.906 216 N CB 0.414 38.877 38.487 -0.040 0.000 1.060 216 N HN 0.692 nan 8.380 nan 0.000 0.468 217 L N 3.710 124.985 121.223 0.087 0.000 2.262 217 L HA 0.389 4.729 4.340 -0.000 0.000 0.288 217 L C 0.112 177.000 176.870 0.031 0.000 1.035 217 L CA -0.177 54.632 54.840 -0.052 0.000 0.820 217 L CB 0.327 42.384 42.059 -0.004 0.000 1.204 217 L HN 0.753 nan 8.230 nan 0.000 0.424 218 T N 0.614 115.144 114.554 -0.039 0.000 2.742 218 T HA 0.939 5.289 4.350 -0.000 0.000 0.282 218 T C 0.074 174.846 174.700 0.120 0.000 1.025 218 T CA -0.101 62.115 62.100 0.193 0.000 1.020 218 T CB 2.057 71.158 68.868 0.388 0.000 1.317 218 T HN 0.943 nan 8.240 nan 0.000 0.538 219 G N 0.384 109.327 108.800 0.237 0.000 2.549 219 G HA2 0.090 4.050 3.960 -0.000 0.000 0.404 219 G HA3 0.090 4.050 3.960 -0.000 0.000 0.404 219 G C -1.072 173.951 174.900 0.205 0.000 1.292 219 G CA -1.009 44.171 45.100 0.133 0.000 0.935 219 G HN 0.817 nan 8.290 nan 0.000 0.512 220 R N 0.106 120.675 120.500 0.115 0.000 2.570 220 R HA 0.307 4.647 4.340 -0.000 0.000 0.277 220 R C 1.941 178.336 176.300 0.159 0.000 1.039 220 R CA 0.584 56.763 56.100 0.131 0.000 1.065 220 R CB -0.258 30.078 30.300 0.060 0.000 0.964 220 R HN 0.693 nan 8.270 nan 0.000 0.428 221 T N 2.279 116.975 114.554 0.236 0.000 2.685 221 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 221 T C 1.715 176.452 174.700 0.062 0.000 1.034 221 T CA 2.150 64.365 62.100 0.193 0.000 1.149 221 T CB -0.032 68.980 68.868 0.240 0.000 0.860 221 T HN 0.722 nan 8.240 nan 0.000 0.449 222 A N 1.359 124.211 122.820 0.053 0.000 2.125 222 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 222 A C 1.823 179.404 177.584 -0.006 0.000 1.156 222 A CA 1.316 53.365 52.037 0.020 0.000 0.671 222 A CB -0.241 18.772 19.000 0.022 0.000 0.794 222 A HN 0.386 nan 8.150 nan 0.000 0.459 223 D N -0.619 119.773 120.400 -0.013 0.000 2.360 223 D HA 0.131 4.771 4.640 -0.000 0.000 0.210 223 D C 1.740 177.989 176.300 -0.085 0.000 1.047 223 D CA 0.016 53.992 54.000 -0.040 0.000 0.854 223 D CB 0.069 40.849 40.800 -0.035 0.000 0.936 223 D HN 0.422 nan 8.370 nan 0.000 0.514 224 L N 0.675 121.833 121.223 -0.109 0.000 2.012 224 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 224 L C 2.490 179.261 176.870 -0.165 0.000 1.073 224 L CA 1.239 55.968 54.840 -0.184 0.000 0.748 224 L CB -0.372 41.537 42.059 -0.250 0.000 0.891 224 L HN -0.052 nan 8.230 nan 0.000 0.431 225 K N 0.473 120.800 120.400 -0.121 0.000 2.001 225 K HA -0.232 4.088 4.320 -0.000 0.000 0.214 225 K C 1.730 178.289 176.600 -0.069 0.000 1.050 225 K CA 2.107 58.338 56.287 -0.092 0.000 0.934 225 K CB -0.179 32.284 32.500 -0.061 0.000 0.718 225 K HN 0.212 nan 8.250 nan 0.000 0.443 226 D N -0.097 120.270 120.400 -0.055 0.000 2.178 226 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 226 D C 1.692 177.973 176.300 -0.032 0.000 0.974 226 D CA 0.918 54.898 54.000 -0.034 0.000 0.841 226 D CB -0.003 40.782 40.800 -0.025 0.000 0.953 226 D HN 0.292 nan 8.370 nan 0.000 0.478 227 K N 0.455 120.809 120.400 -0.077 0.000 2.062 227 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 227 K C 1.961 178.548 176.600 -0.020 0.000 1.051 227 K CA 0.894 57.119 56.287 -0.104 0.000 0.941 227 K CB 0.098 32.420 32.500 -0.298 0.000 0.719 227 K HN -0.003 nan 8.250 nan 0.000 0.440 228 A N 1.277 124.059 122.820 -0.064 0.000 1.930 228 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 228 A C 2.013 179.611 177.584 0.024 0.000 1.175 228 A CA 1.002 53.030 52.037 -0.016 0.000 0.627 228 A CB -0.298 18.642 19.000 -0.100 0.000 0.815 228 A HN 0.255 nan 8.150 nan 0.000 0.443 229 R N -1.093 119.411 120.500 0.005 0.000 2.075 229 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 229 R C 2.430 178.751 176.300 0.035 0.000 1.126 229 R CA 1.443 57.552 56.100 0.014 0.000 0.963 229 R CB -0.259 30.042 30.300 0.002 0.000 0.858 229 R HN 0.410 nan 8.270 nan 0.000 0.435 230 R N 1.367 121.900 120.500 0.055 0.000 2.083 230 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 230 R C 1.985 178.333 176.300 0.080 0.000 1.137 230 R CA 1.953 58.097 56.100 0.073 0.000 0.951 230 R CB -0.814 29.550 30.300 0.107 0.000 0.851 230 R HN 0.230 nan 8.270 nan 0.000 0.434 231 A N 0.245 123.153 122.820 0.146 0.000 1.908 231 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 231 A C 2.402 179.989 177.584 0.003 0.000 1.181 231 A CA 2.070 54.147 52.037 0.067 0.000 0.627 231 A CB -1.155 17.958 19.000 0.188 0.000 0.818 231 A HN 0.513 nan 8.150 nan 0.000 0.445 232 A N 0.786 123.622 122.820 0.027 0.000 1.858 232 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 232 A C 1.975 179.564 177.584 0.009 0.000 1.190 232 A CA 1.808 53.856 52.037 0.018 0.000 0.617 232 A CB -0.751 18.268 19.000 0.031 0.000 0.827 232 A HN 0.796 nan 8.150 nan 0.000 0.443 233 E N -0.047 120.159 120.200 0.011 0.000 2.338 233 E HA -0.071 4.279 4.350 -0.000 0.000 0.197 233 E C 1.520 178.116 176.600 -0.007 0.000 1.007 233 E CA 0.941 57.345 56.400 0.005 0.000 0.849 233 E CB -0.369 29.337 29.700 0.009 0.000 0.774 233 E HN 0.594 nan 8.360 nan 0.000 0.506 234 L N 0.248 121.460 121.223 -0.018 0.000 2.558 234 L HA 0.195 4.535 4.340 -0.000 0.000 0.225 234 L C 1.314 178.156 176.870 -0.047 0.000 1.128 234 L CA 0.462 55.278 54.840 -0.039 0.000 0.868 234 L CB -0.049 41.968 42.059 -0.070 0.000 1.006 234 L HN 0.492 nan 8.230 nan 0.000 0.454 235 G N 0.392 109.169 108.800 -0.038 0.000 2.137 235 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.237 235 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.237 235 G C 0.429 175.293 174.900 -0.061 0.000 1.002 235 G CA -0.003 45.073 45.100 -0.039 0.000 0.702 235 G HN 0.487 nan 8.290 nan 0.000 0.515 236 A N -0.234 122.535 122.820 -0.085 0.000 2.555 236 A HA 0.457 4.777 4.320 -0.000 0.000 0.233 236 A C 1.336 178.857 177.584 -0.104 0.000 1.060 236 A CA 1.054 53.017 52.037 -0.123 0.000 0.759 236 A CB 0.326 19.225 19.000 -0.167 0.000 0.995 236 A HN 0.272 nan 8.150 nan 0.000 0.506 237 D N 0.416 120.748 120.400 -0.114 0.000 2.162 237 D HA 0.294 4.934 4.640 -0.000 0.000 0.205 237 D C 0.710 176.925 176.300 -0.142 0.000 0.964 237 D CA 1.910 55.839 54.000 -0.119 0.000 0.847 237 D CB 0.099 40.845 40.800 -0.090 0.000 0.988 237 D HN 0.778 nan 8.370 nan 0.000 0.480 238 A N -0.100 122.636 122.820 -0.141 0.000 2.612 238 A HA 0.620 4.940 4.320 -0.000 0.000 0.293 238 A C -1.710 175.814 177.584 -0.099 0.000 1.075 238 A CA -0.625 51.353 52.037 -0.099 0.000 0.680 238 A CB 1.029 19.962 19.000 -0.111 0.000 1.279 238 A HN 0.043 nan 8.150 nan 0.000 0.411 239 L N 1.687 122.897 121.223 -0.022 0.000 2.298 239 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 239 L C -0.693 176.209 176.870 0.053 0.000 1.013 239 L CA -0.782 54.063 54.840 0.009 0.000 0.824 239 L CB 1.513 43.583 42.059 0.018 0.000 1.221 239 L HN 0.679 nan 8.230 nan 0.000 0.418 240 L N 4.198 125.446 121.223 0.041 0.000 2.361 240 L HA 0.388 4.728 4.340 -0.000 0.000 0.278 240 L C -1.045 175.950 176.870 0.208 0.000 1.113 240 L CA 0.562 55.453 54.840 0.084 0.000 0.849 240 L CB 0.343 42.418 42.059 0.026 0.000 1.155 240 L HN 0.366 nan 8.230 nan 0.000 0.452 241 F N 5.042 125.010 119.950 0.030 0.000 2.539 241 F HA 0.468 4.995 4.527 -0.000 0.000 0.318 241 F C -0.256 175.589 175.800 0.075 0.000 1.135 241 F CA -0.869 57.146 58.000 0.025 0.000 0.915 241 F CB 1.257 40.241 39.000 -0.026 0.000 1.176 241 F HN 0.467 nan 8.300 nan 0.000 0.440 242 N N 6.351 124.810 118.700 -0.402 0.000 2.719 242 N HA 0.135 4.875 4.740 -0.000 0.000 0.243 242 N C 1.292 176.438 175.510 -0.607 0.000 1.104 242 N CA 0.075 52.946 53.050 -0.298 0.000 0.981 242 N CB 1.307 39.733 38.487 -0.102 0.000 1.290 242 N HN 0.522 nan 8.380 nan 0.000 0.513 243 V N 0.196 119.699 119.914 -0.684 0.000 2.252 243 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 243 V C 1.384 177.157 176.094 -0.536 0.000 1.056 243 V CA 1.565 63.449 62.300 -0.692 0.000 1.022 243 V CB -0.991 30.294 31.823 -0.897 0.000 0.641 243 V HN 0.444 nan 8.190 nan 0.000 0.445 244 F N 0.803 120.771 119.950 0.030 0.000 2.772 244 F HA 0.400 4.927 4.527 -0.000 0.000 0.302 244 F C 1.782 177.612 175.800 0.050 0.000 1.225 244 F CA 0.556 58.631 58.000 0.126 0.000 1.429 244 F CB -0.554 38.582 39.000 0.226 0.000 1.104 244 F HN 0.178 nan 8.300 nan 0.000 0.550 245 A N -2.163 120.625 122.820 -0.053 0.000 2.390 245 A HA 0.246 4.566 4.320 -0.000 0.000 0.225 245 A C 0.912 178.231 177.584 -0.442 0.000 1.232 245 A CA 0.093 51.995 52.037 -0.225 0.000 0.964 245 A CB -0.052 18.753 19.000 -0.325 0.000 1.064 245 A HN 0.413 nan 8.150 nan 0.000 0.525 246 Y N -0.763 119.465 120.300 -0.121 0.000 2.585 246 Y HA 0.453 5.003 4.550 -0.000 0.000 0.272 246 Y C 1.160 177.078 175.900 0.030 0.000 1.119 246 Y CA 0.286 58.368 58.100 -0.030 0.000 1.255 246 Y CB 1.047 39.521 38.460 0.023 0.000 1.284 246 Y HN 0.467 nan 8.280 nan 0.000 0.499 247 G N 0.322 109.208 108.800 0.143 0.000 2.885 247 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.685 247 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.685 247 G C 0.038 175.008 174.900 0.115 0.000 1.216 247 G CA -0.501 44.669 45.100 0.116 0.000 0.790 247 G HN 0.160 nan 8.290 nan 0.000 0.631 248 L N 0.628 121.893 121.223 0.071 0.000 2.129 248 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 248 L C 2.549 179.475 176.870 0.093 0.000 1.087 248 L CA 2.185 57.063 54.840 0.064 0.000 0.757 248 L CB -0.194 41.904 42.059 0.066 0.000 0.896 248 L HN 0.800 nan 8.230 nan 0.000 0.434 249 D N -0.516 119.945 120.400 0.102 0.000 2.144 249 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 249 D C 2.120 178.474 176.300 0.089 0.000 0.978 249 D CA 0.860 54.919 54.000 0.099 0.000 0.833 249 D CB 0.217 41.077 40.800 0.099 0.000 0.961 249 D HN 0.019 nan 8.370 nan 0.000 0.470 250 V N 0.585 120.571 119.914 0.121 0.000 2.343 250 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 250 V C 2.470 178.577 176.094 0.022 0.000 1.051 250 V CA 1.840 64.203 62.300 0.104 0.000 1.036 250 V CB -0.549 31.406 31.823 0.219 0.000 0.654 250 V HN 0.379 nan 8.190 nan 0.000 0.451 251 M N -0.452 119.214 119.600 0.110 0.000 2.117 251 M HA -0.251 4.229 4.480 -0.000 0.000 0.262 251 M C 2.341 178.614 176.300 -0.045 0.000 1.065 251 M CA 1.990 57.282 55.300 -0.013 0.000 1.114 251 M CB -0.235 32.472 32.600 0.178 0.000 1.361 251 M HN 0.357 nan 8.290 nan 0.000 0.408 252 Q N -0.368 119.443 119.800 0.017 0.000 2.096 252 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 252 Q C 1.872 177.873 176.000 0.003 0.000 0.982 252 Q CA 1.879 57.696 55.803 0.023 0.000 0.850 252 Q CB -0.423 28.350 28.738 0.059 0.000 0.901 252 Q HN 0.715 nan 8.270 nan 0.000 0.422 253 G N 0.664 109.460 108.800 -0.008 0.000 2.422 253 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 253 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 253 G C 1.266 176.132 174.900 -0.058 0.000 1.146 253 G CA 0.574 45.661 45.100 -0.021 0.000 0.769 253 G HN 0.242 nan 8.290 nan 0.000 0.547 254 L N 1.309 122.463 121.223 -0.115 0.000 2.005 254 L HA 0.138 4.478 4.340 -0.000 0.000 0.207 254 L C 3.258 180.079 176.870 -0.081 0.000 1.072 254 L CA 1.636 56.385 54.840 -0.151 0.000 0.744 254 L CB -1.312 40.563 42.059 -0.306 0.000 0.895 254 L HN 0.295 nan 8.230 nan 0.000 0.433 255 A N -0.896 121.890 122.820 -0.056 0.000 2.019 255 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 255 A C 2.075 179.659 177.584 -0.001 0.000 1.164 255 A CA 1.442 53.474 52.037 -0.008 0.000 0.644 255 A CB -0.444 18.562 19.000 0.011 0.000 0.805 255 A HN 0.561 nan 8.150 nan 0.000 0.449 256 E N -0.206 119.991 120.200 -0.004 0.000 2.435 256 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 256 E C -0.188 176.407 176.600 -0.009 0.000 1.029 256 E CA -0.041 56.359 56.400 0.001 0.000 0.865 256 E CB 0.074 29.781 29.700 0.012 0.000 0.833 256 E HN 0.422 nan 8.360 nan 0.000 0.510 257 D N 1.683 122.074 120.400 -0.016 0.000 2.338 257 D HA 0.003 4.643 4.640 -0.000 0.000 0.255 257 D C -1.465 174.828 176.300 -0.011 0.000 1.237 257 D CA -2.236 51.754 54.000 -0.016 0.000 0.883 257 D CB 1.162 41.945 40.800 -0.027 0.000 1.087 257 D HN -0.047 nan 8.370 nan 0.000 0.485 258 P HA -0.077 nan 4.420 nan 0.000 0.230 258 P C 0.529 177.828 177.300 -0.001 0.000 1.158 258 P CA 0.536 63.629 63.100 -0.012 0.000 0.769 258 P CB 0.578 32.268 31.700 -0.016 0.000 0.807 259 E N -0.200 120.000 120.200 -0.001 0.000 2.502 259 E HA 0.118 4.468 4.350 -0.000 0.000 0.194 259 E C 0.855 177.463 176.600 0.013 0.000 1.062 259 E CA 0.205 56.608 56.400 0.005 0.000 0.867 259 E CB 0.028 29.728 29.700 -0.001 0.000 0.888 259 E HN 0.468 nan 8.360 nan 0.000 0.510 260 I N 2.638 123.218 120.570 0.017 0.000 2.859 260 I HA 0.124 4.294 4.170 -0.000 0.000 0.296 260 I C -2.117 174.050 176.117 0.082 0.000 1.300 260 I CA -1.468 59.852 61.300 0.032 0.000 1.020 260 I CB 1.295 39.297 38.000 0.002 0.000 1.823 260 I HN -0.277 nan 8.210 nan 0.000 0.599 261 P HA 0.146 nan 4.420 nan 0.000 0.228 261 P C -0.311 177.220 177.300 0.385 0.000 1.748 261 P CA 0.232 63.457 63.100 0.209 0.000 0.909 261 P CB 0.190 31.975 31.700 0.141 0.000 1.882 262 V N 1.456 121.558 119.914 0.314 0.000 2.789 262 V HA 0.401 4.521 4.120 -0.000 0.000 0.311 262 V C -2.396 173.790 176.094 0.153 0.000 1.073 262 V CA -2.560 59.822 62.300 0.137 0.000 0.921 262 V CB 2.441 34.285 31.823 0.035 0.000 1.009 262 V HN -0.004 nan 8.190 nan 0.000 0.426 263 P HA 0.373 nan 4.420 nan 0.000 0.272 263 P C -0.871 176.522 177.300 0.155 0.000 1.223 263 P CA -0.016 63.100 63.100 0.027 0.000 0.784 263 P CB 0.589 32.221 31.700 -0.113 0.000 0.923 264 I N 2.150 122.850 120.570 0.216 0.000 2.406 264 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 264 I C 0.138 176.483 176.117 0.380 0.000 0.999 264 I CA -0.636 60.789 61.300 0.208 0.000 1.124 264 I CB 1.510 39.577 38.000 0.111 0.000 1.289 264 I HN 0.212 nan 8.210 nan 0.000 0.441 265 M N 6.386 126.180 119.600 0.324 0.000 2.047 265 M HA 0.576 5.056 4.480 -0.000 0.000 0.342 265 M C -0.515 175.931 176.300 0.243 0.000 1.058 265 M CA -0.492 54.998 55.300 0.317 0.000 0.991 265 M CB 0.985 33.563 32.600 -0.036 0.000 1.474 265 M HN 0.699 nan 8.290 nan 0.000 0.419 266 A N 4.627 127.597 122.820 0.249 0.000 2.354 266 A HA 0.281 4.601 4.320 -0.000 0.000 0.281 266 A C -0.762 176.931 177.584 0.182 0.000 1.174 266 A CA -0.318 51.835 52.037 0.192 0.000 0.828 266 A CB 0.051 19.138 19.000 0.145 0.000 1.099 266 A HN 0.888 nan 8.150 nan 0.000 0.516 267 H N 4.619 123.736 119.070 0.077 0.000 2.472 267 H HA 0.368 4.924 4.556 -0.000 0.000 0.335 267 H C -2.036 173.390 175.328 0.163 0.000 1.136 267 H CA -1.795 54.305 56.048 0.087 0.000 1.264 267 H CB 2.192 31.979 29.762 0.041 0.000 1.486 267 H HN 0.423 nan 8.280 nan 0.000 0.517 268 P HA 0.080 nan 4.420 nan 0.000 0.255 268 P C -0.113 177.371 177.300 0.307 0.000 1.301 268 P CA -0.094 63.156 63.100 0.249 0.000 0.817 268 P CB -0.186 31.542 31.700 0.047 0.000 1.259 269 A N 0.685 123.823 122.820 0.530 0.000 2.591 269 A HA 0.126 4.446 4.320 -0.000 0.000 0.244 269 A C 1.496 179.186 177.584 0.178 0.000 1.031 269 A CA 0.799 53.013 52.037 0.296 0.000 0.767 269 A CB -0.640 18.454 19.000 0.157 0.000 0.942 269 A HN 0.143 nan 8.150 nan 0.000 0.514 270 V N 0.809 120.759 119.914 0.061 0.000 0.742 270 V HA -0.383 3.737 4.120 -0.000 0.000 0.052 270 V C 2.266 178.181 176.094 -0.298 0.000 2.606 270 V CA 2.869 65.154 62.300 -0.026 0.000 3.582 270 V CB -2.709 29.159 31.823 0.075 0.000 1.239 270 V HN 1.795 nan 8.190 nan 0.000 1.110 271 S N 1.336 116.810 115.700 -0.378 0.000 2.419 271 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 271 S C 1.914 175.962 174.600 -0.921 0.000 1.019 271 S CA 2.168 59.738 58.200 -1.051 0.000 0.982 271 S CB -0.707 61.955 63.200 -0.896 0.000 0.789 271 S HN 1.473 nan 8.310 nan 0.000 0.490 272 G N 1.368 109.909 108.800 -0.432 0.000 2.462 272 G HA2 0.047 4.007 3.960 -0.000 0.000 0.220 272 G HA3 0.047 4.007 3.960 -0.000 0.000 0.220 272 G C 1.630 176.371 174.900 -0.264 0.000 1.121 272 G CA 0.727 45.676 45.100 -0.251 0.000 0.758 272 G HN 0.827 nan 8.290 nan 0.000 0.559 273 A N 0.773 123.391 122.820 -0.336 0.000 1.978 273 A HA 0.084 4.404 4.320 -0.000 0.000 0.220 273 A C 1.657 179.248 177.584 0.011 0.000 1.170 273 A CA 1.482 53.441 52.037 -0.130 0.000 0.636 273 A CB -0.474 18.520 19.000 -0.011 0.000 0.810 273 A HN 0.816 nan 8.150 nan 0.000 0.448 274 F N -2.158 117.792 119.950 0.000 0.000 2.814 274 F HA 0.383 4.910 4.527 -0.000 0.000 0.326 274 F C 0.956 176.798 175.800 0.069 0.000 1.159 274 F CA 0.261 58.314 58.000 0.087 0.000 1.234 274 F CB -0.349 38.769 39.000 0.197 0.000 1.016 274 F HN 0.063 nan 8.300 nan 0.000 0.510 275 T N -5.737 108.767 114.554 -0.084 0.000 3.051 275 T HA 0.095 4.445 4.350 -0.000 0.000 0.254 275 T C 1.619 176.179 174.700 -0.233 0.000 0.916 275 T CA 0.684 62.623 62.100 -0.268 0.000 0.894 275 T CB -0.302 68.157 68.868 -0.680 0.000 1.251 275 T HN 0.029 nan 8.240 nan 0.000 0.517 276 S N 2.259 117.918 115.700 -0.068 0.000 2.370 276 S HA 0.017 4.487 4.470 -0.000 0.000 0.226 276 S C 1.281 175.897 174.600 0.025 0.000 1.033 276 S CA 1.066 59.291 58.200 0.042 0.000 1.011 276 S CB -0.439 62.777 63.200 0.025 0.000 0.852 276 S HN 0.703 nan 8.310 nan 0.000 0.457 277 S N 2.410 118.132 115.700 0.037 0.000 2.549 277 S HA 0.089 4.559 4.470 -0.000 0.000 0.286 277 S C -1.520 173.044 174.600 -0.061 0.000 1.314 277 S CA -1.251 56.973 58.200 0.040 0.000 1.062 277 S CB 0.889 64.230 63.200 0.235 0.000 0.865 277 S HN 0.152 nan 8.310 nan 0.000 0.498 278 P HA 0.139 nan 4.420 nan 0.000 0.249 278 P C 0.374 177.468 177.300 -0.344 0.000 1.229 278 P CA 0.593 63.451 63.100 -0.403 0.000 0.788 278 P CB -0.065 31.249 31.700 -0.643 0.000 1.072 279 F N -2.424 117.502 119.950 -0.040 0.000 2.740 279 F HA 0.246 4.773 4.527 -0.000 0.000 0.304 279 F C 0.833 176.383 175.800 -0.417 0.000 1.098 279 F CA -0.523 57.306 58.000 -0.284 0.000 1.258 279 F CB 0.294 38.995 39.000 -0.498 0.000 1.061 279 F HN -0.229 nan 8.300 nan 0.000 0.598 280 Y N -0.304 120.126 120.300 0.217 0.000 2.693 280 Y HA 0.687 5.237 4.550 -0.000 0.000 0.331 280 Y C 0.955 176.960 175.900 0.175 0.000 1.092 280 Y CA -0.993 57.220 58.100 0.189 0.000 1.131 280 Y CB 0.328 38.882 38.460 0.157 0.000 1.318 280 Y HN 0.063 nan 8.280 nan 0.000 0.510 281 G N 0.423 109.481 108.800 0.429 0.000 2.550 281 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.277 281 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.277 281 G C -1.033 173.913 174.900 0.076 0.000 1.190 281 G CA -0.016 45.308 45.100 0.375 0.000 0.971 281 G HN 0.466 nan 8.290 nan 0.000 0.559 282 F N 1.191 121.210 119.950 0.115 0.000 2.556 282 F HA 0.689 5.216 4.527 -0.000 0.000 0.327 282 F C 1.046 176.752 175.800 -0.156 0.000 1.059 282 F CA -0.135 57.825 58.000 -0.066 0.000 0.953 282 F CB 1.984 40.958 39.000 -0.044 0.000 1.227 282 F HN 0.784 nan 8.300 nan 0.000 0.478 283 S N -1.037 114.679 115.700 0.026 0.000 2.592 283 S HA 0.201 4.671 4.470 -0.000 0.000 0.271 283 S C 0.516 175.051 174.600 -0.108 0.000 1.326 283 S CA -0.354 57.811 58.200 -0.058 0.000 1.024 283 S CB 0.609 63.786 63.200 -0.038 0.000 0.921 283 S HN 0.697 nan 8.310 nan 0.000 0.527 284 H N 1.797 120.840 119.070 -0.045 0.000 2.353 284 H HA 0.042 4.598 4.556 -0.000 0.000 0.300 284 H C 2.400 177.653 175.328 -0.126 0.000 1.090 284 H CA 2.002 57.992 56.048 -0.097 0.000 1.327 284 H CB -0.559 29.134 29.762 -0.115 0.000 1.383 284 H HN 0.808 nan 8.280 nan 0.000 0.508 285 A N 0.861 123.677 122.820 -0.006 0.000 1.908 285 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 285 A C 2.353 179.875 177.584 -0.104 0.000 1.181 285 A CA 1.474 53.464 52.037 -0.078 0.000 0.627 285 A CB -0.809 18.151 19.000 -0.066 0.000 0.818 285 A HN 0.419 nan 8.150 nan 0.000 0.445 286 L N -0.992 120.178 121.223 -0.089 0.000 2.005 286 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 286 L C 2.580 179.387 176.870 -0.105 0.000 1.072 286 L CA 1.284 56.060 54.840 -0.106 0.000 0.744 286 L CB -0.262 41.766 42.059 -0.052 0.000 0.895 286 L HN 0.441 nan 8.230 nan 0.000 0.433 287 L N -0.631 120.537 121.223 -0.093 0.000 1.993 287 L HA -0.222 4.118 4.340 -0.000 0.000 0.206 287 L C 2.446 179.310 176.870 -0.009 0.000 1.074 287 L CA 1.523 56.283 54.840 -0.132 0.000 0.746 287 L CB -0.410 41.468 42.059 -0.300 0.000 0.896 287 L HN 0.273 nan 8.230 nan 0.000 0.435 288 L N -0.408 120.799 121.223 -0.026 0.000 2.291 288 L HA 0.013 4.352 4.340 -0.000 0.000 0.214 288 L C 2.204 179.082 176.870 0.013 0.000 1.120 288 L CA 1.425 56.306 54.840 0.069 0.000 0.799 288 L CB -1.363 40.724 42.059 0.047 0.000 0.925 288 L HN 0.264 nan 8.230 nan 0.000 0.446 289 G N -1.250 107.505 108.800 -0.075 0.000 2.726 289 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.221 289 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.221 289 G C 1.537 176.334 174.900 -0.171 0.000 1.327 289 G CA 0.365 45.395 45.100 -0.117 0.000 0.884 289 G HN 0.205 nan 8.290 nan 0.000 0.581 290 K N -0.021 120.221 120.400 -0.262 0.000 1.985 290 K HA 0.064 4.384 4.320 -0.000 0.000 0.210 290 K C 2.580 178.815 176.600 -0.608 0.000 1.047 290 K CA 1.133 57.113 56.287 -0.511 0.000 0.932 290 K CB -0.386 31.771 32.500 -0.572 0.000 0.716 290 K HN 0.264 nan 8.250 nan 0.000 0.439 291 L N 0.974 121.977 121.223 -0.367 0.000 2.046 291 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 291 L C 2.289 179.083 176.870 -0.126 0.000 1.077 291 L CA 1.008 55.700 54.840 -0.245 0.000 0.747 291 L CB -0.646 41.359 42.059 -0.089 0.000 0.896 291 L HN 0.293 nan 8.230 nan 0.000 0.432 292 N N 0.198 118.872 118.700 -0.044 0.000 2.069 292 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 292 N C 1.883 177.375 175.510 -0.029 0.000 1.031 292 N CA 1.244 54.305 53.050 0.019 0.000 0.852 292 N CB -0.211 38.334 38.487 0.097 0.000 1.018 292 N HN 0.223 nan 8.380 nan 0.000 0.423 293 R N -0.561 119.888 120.500 -0.084 0.000 2.070 293 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 293 R C 1.709 177.925 176.300 -0.141 0.000 1.138 293 R CA 1.300 57.350 56.100 -0.083 0.000 0.936 293 R CB -0.412 29.835 30.300 -0.088 0.000 0.839 293 R HN 0.192 nan 8.270 nan 0.000 0.429 294 Y N 0.219 120.160 120.300 -0.598 0.000 2.256 294 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 294 Y C 2.247 177.886 175.900 -0.435 0.000 1.155 294 Y CA 0.441 57.982 58.100 -0.932 0.000 1.203 294 Y CB -0.706 37.151 38.460 -1.006 0.000 0.980 294 Y HN 0.225 nan 8.280 nan 0.000 0.530 295 C N -0.666 118.586 119.300 -0.080 0.000 2.613 295 C HA 0.459 4.919 4.460 -0.000 0.000 0.273 295 C C 1.882 176.876 174.990 0.005 0.000 1.304 295 C CA 0.742 59.752 59.018 -0.014 0.000 1.702 295 C CB -0.995 26.751 27.740 0.010 0.000 1.792 295 C HN 0.804 nan 8.230 nan 0.000 0.588 296 G N 0.072 108.871 108.800 -0.002 0.000 2.168 296 G HA2 0.014 3.974 3.960 -0.000 0.000 0.197 296 G HA3 0.014 3.974 3.960 -0.000 0.000 0.197 296 G C 0.079 175.008 174.900 0.049 0.000 0.997 296 G CA -0.027 45.089 45.100 0.027 0.000 0.658 296 G HN 0.818 nan 8.290 nan 0.000 0.513 297 A N 0.504 123.353 122.820 0.050 0.000 2.404 297 A HA 0.569 4.889 4.320 -0.000 0.000 0.273 297 A C 1.073 178.695 177.584 0.063 0.000 1.144 297 A CA 0.634 52.726 52.037 0.091 0.000 0.806 297 A CB 0.252 19.315 19.000 0.106 0.000 1.080 297 A HN 0.240 nan 8.150 nan 0.000 0.509 298 D N 1.358 121.789 120.400 0.053 0.000 2.249 298 D HA 0.082 4.722 4.640 -0.000 0.000 0.205 298 D C -0.499 175.592 176.300 -0.347 0.000 0.962 298 D CA 1.406 55.306 54.000 -0.167 0.000 0.860 298 D CB 0.175 40.814 40.800 -0.267 0.000 0.955 298 D HN 0.570 nan 8.370 nan 0.000 0.505 299 F N -0.373 119.661 119.950 0.140 0.000 2.576 299 F HA 0.363 4.890 4.527 -0.000 0.000 0.313 299 F C 0.024 175.899 175.800 0.125 0.000 1.078 299 F CA -0.966 57.119 58.000 0.142 0.000 0.921 299 F CB 2.288 41.330 39.000 0.070 0.000 1.232 299 F HN -0.451 nan 8.300 nan 0.000 0.459 300 S N 2.660 118.560 115.700 0.333 0.000 2.776 300 S HA 0.659 5.129 4.470 -0.000 0.000 0.284 300 S C -1.258 173.508 174.600 0.277 0.000 1.160 300 S CA -0.425 57.939 58.200 0.274 0.000 1.051 300 S CB 0.311 63.658 63.200 0.245 0.000 1.037 300 S HN 0.474 nan 8.310 nan 0.000 0.485 301 L N 5.817 127.122 121.223 0.138 0.000 2.395 301 L HA 0.739 5.079 4.340 -0.000 0.000 0.269 301 L C -0.228 176.685 176.870 0.071 0.000 1.133 301 L CA 0.180 54.989 54.840 -0.051 0.000 0.812 301 L CB 0.388 42.313 42.059 -0.223 0.000 1.125 301 L HN 0.686 nan 8.230 nan 0.000 0.452 302 F N 0.304 120.189 119.950 -0.108 0.000 2.719 302 F HA 0.666 5.193 4.527 -0.000 0.000 0.309 302 F C -2.978 172.760 175.800 -0.104 0.000 1.138 302 F CA -2.671 55.269 58.000 -0.100 0.000 0.943 302 F CB 0.742 39.702 39.000 -0.066 0.000 1.304 302 F HN 0.178 nan 8.300 nan 0.000 0.445 303 P HA 0.196 nan 4.420 nan 0.000 0.271 303 P C -0.271 177.049 177.300 0.032 0.000 1.220 303 P CA -0.075 63.005 63.100 -0.033 0.000 0.768 303 P CB 1.182 32.863 31.700 -0.032 0.000 0.848 304 S N 4.513 120.185 115.700 -0.045 0.000 2.606 304 S HA 0.198 4.668 4.470 -0.000 0.000 0.257 304 S C -1.712 172.862 174.600 -0.043 0.000 1.327 304 S CA -0.706 57.526 58.200 0.052 0.000 0.984 304 S CB -0.331 62.925 63.200 0.094 0.000 0.941 304 S HN 0.257 nan 8.310 nan 0.000 0.576 305 P HA 0.185 nan 4.420 nan 0.000 0.249 305 P C -0.255 176.635 177.300 -0.682 0.000 1.229 305 P CA 0.652 63.421 63.100 -0.552 0.000 0.788 305 P CB -0.179 31.014 31.700 -0.844 0.000 1.072 306 Y N -2.235 118.069 120.300 0.007 0.000 2.500 306 Y HA 0.412 4.962 4.550 -0.000 0.000 0.246 306 Y C 1.689 177.572 175.900 -0.029 0.000 1.146 306 Y CA -0.573 57.523 58.100 -0.007 0.000 1.230 306 Y CB -0.231 38.228 38.460 -0.003 0.000 1.214 306 Y HN -0.162 nan 8.280 nan 0.000 0.526 307 G N 0.376 109.204 108.800 0.046 0.000 2.535 307 G HA2 0.238 4.198 3.960 -0.000 0.000 0.282 307 G HA3 0.238 4.198 3.960 -0.000 0.000 0.282 307 G C 1.084 175.971 174.900 -0.022 0.000 1.350 307 G CA 0.140 45.222 45.100 -0.030 0.000 1.039 307 G HN 0.225 nan 8.290 nan 0.000 0.509 308 S N -1.298 114.376 115.700 -0.044 0.000 2.369 308 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 308 S C 1.346 175.941 174.600 -0.008 0.000 1.043 308 S CA 1.595 59.790 58.200 -0.010 0.000 1.074 308 S CB -1.139 62.051 63.200 -0.017 0.000 0.962 308 S HN 1.507 nan 8.310 nan 0.000 0.433 309 V N -0.834 119.065 119.914 -0.025 0.000 2.435 309 V HA 0.929 5.049 4.120 -0.000 0.000 0.290 309 V C -0.300 175.770 176.094 -0.040 0.000 1.030 309 V CA -0.567 61.719 62.300 -0.024 0.000 0.881 309 V CB 0.810 32.621 31.823 -0.020 0.000 0.983 309 V HN 0.782 nan 8.190 nan 0.000 0.445 310 A N 4.778 127.569 122.820 -0.048 0.000 2.564 310 A HA 0.961 5.281 4.320 -0.000 0.000 0.288 310 A C -1.620 175.904 177.584 -0.099 0.000 1.164 310 A CA -0.808 51.186 52.037 -0.072 0.000 0.712 310 A CB 1.806 20.757 19.000 -0.082 0.000 1.303 310 A HN 0.986 nan 8.150 nan 0.000 0.418 311 L N 0.457 121.606 121.223 -0.125 0.000 2.354 311 L HA 0.651 4.991 4.340 -0.000 0.000 0.269 311 L C -2.465 174.310 176.870 -0.158 0.000 1.005 311 L CA -1.927 52.804 54.840 -0.182 0.000 0.819 311 L CB 1.629 43.557 42.059 -0.219 0.000 1.311 311 L HN 0.389 nan 8.230 nan 0.000 0.423 312 P HA 0.235 nan 4.420 nan 0.000 0.268 312 P C 0.401 177.628 177.300 -0.122 0.000 1.204 312 P CA -0.148 62.883 63.100 -0.116 0.000 0.768 312 P CB 0.627 32.280 31.700 -0.077 0.000 0.842 313 R N 2.957 123.369 120.500 -0.147 0.000 2.159 313 R HA -0.299 4.041 4.340 -0.000 0.000 0.249 313 R C 2.041 178.294 176.300 -0.078 0.000 1.136 313 R CA 2.365 58.379 56.100 -0.144 0.000 0.951 313 R CB -1.127 29.087 30.300 -0.142 0.000 0.876 313 R HN 0.567 nan 8.270 nan 0.000 0.440 314 A N 1.411 124.196 122.820 -0.059 0.000 1.915 314 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 314 A C 1.737 179.306 177.584 -0.025 0.000 1.198 314 A CA 2.261 54.279 52.037 -0.032 0.000 0.647 314 A CB -0.634 18.352 19.000 -0.023 0.000 0.825 314 A HN 0.338 nan 8.150 nan 0.000 0.456 315 D N -0.437 119.938 120.400 -0.043 0.000 2.117 315 D HA -0.004 4.636 4.640 -0.000 0.000 0.198 315 D C 2.319 178.565 176.300 -0.090 0.000 0.982 315 D CA 1.393 55.361 54.000 -0.054 0.000 0.828 315 D CB -0.415 40.334 40.800 -0.084 0.000 0.967 315 D HN 0.458 nan 8.370 nan 0.000 0.464 316 A N 1.190 123.981 122.820 -0.048 0.000 1.858 316 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 316 A C 2.436 180.138 177.584 0.197 0.000 1.190 316 A CA 0.967 53.046 52.037 0.069 0.000 0.617 316 A CB -0.904 18.293 19.000 0.328 0.000 0.827 316 A HN 0.175 nan 8.150 nan 0.000 0.443 317 L N -0.739 120.586 121.223 0.170 0.000 2.079 317 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 317 L C 3.082 180.050 176.870 0.164 0.000 1.081 317 L CA 1.111 56.076 54.840 0.208 0.000 0.752 317 L CB -0.541 41.546 42.059 0.046 0.000 0.896 317 L HN 0.457 nan 8.230 nan 0.000 0.433 318 A N 0.271 123.120 122.820 0.047 0.000 1.902 318 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 318 A C 2.205 179.760 177.584 -0.047 0.000 1.181 318 A CA 1.460 53.500 52.037 0.004 0.000 0.623 318 A CB -0.616 18.373 19.000 -0.018 0.000 0.818 318 A HN 0.366 nan 8.150 nan 0.000 0.443 319 I N -1.330 119.153 120.570 -0.145 0.000 2.179 319 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 319 I C 2.528 178.547 176.117 -0.164 0.000 1.088 319 I CA 1.851 62.984 61.300 -0.278 0.000 1.357 319 I CB -0.585 36.976 38.000 -0.731 0.000 1.051 319 I HN 0.548 nan 8.210 nan 0.000 0.409 320 H N 1.164 120.151 119.070 -0.139 0.000 2.319 320 H HA -0.251 4.305 4.556 -0.000 0.000 0.299 320 H C 2.174 177.532 175.328 0.051 0.000 1.092 320 H CA 2.308 58.368 56.048 0.020 0.000 1.302 320 H CB -0.118 29.798 29.762 0.257 0.000 1.373 320 H HN 0.343 nan 8.280 nan 0.000 0.497 321 E N -0.220 119.971 120.200 -0.016 0.000 2.118 321 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 321 E C 1.859 178.401 176.600 -0.097 0.000 0.992 321 E CA 1.409 57.768 56.400 -0.068 0.000 0.804 321 E CB 0.076 29.791 29.700 0.024 0.000 0.741 321 E HN 0.556 nan 8.360 nan 0.000 0.458 322 E N -0.042 120.103 120.200 -0.091 0.000 2.150 322 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 322 E C 2.210 178.750 176.600 -0.099 0.000 0.985 322 E CA 0.895 57.236 56.400 -0.099 0.000 0.814 322 E CB -0.345 29.275 29.700 -0.134 0.000 0.752 322 E HN 0.423 nan 8.360 nan 0.000 0.466 323 C N 0.126 119.356 119.300 -0.116 0.000 2.450 323 C HA 0.012 4.472 4.460 -0.000 0.000 0.279 323 C C 2.661 177.588 174.990 -0.106 0.000 1.335 323 C CA 0.210 59.175 59.018 -0.087 0.000 1.749 323 C CB -0.480 27.236 27.740 -0.040 0.000 1.963 323 C HN 0.153 nan 8.230 nan 0.000 0.501 324 V N -0.121 119.683 119.914 -0.182 0.000 3.431 324 V HA 0.087 4.207 4.120 -0.000 0.000 0.253 324 V C 1.214 177.266 176.094 -0.070 0.000 1.184 324 V CA 0.128 62.334 62.300 -0.156 0.000 1.104 324 V CB -0.399 31.256 31.823 -0.279 0.000 0.799 324 V HN 0.442 nan 8.190 nan 0.000 0.462 325 R N 2.003 122.474 120.500 -0.048 0.000 2.638 325 R HA -0.061 4.279 4.340 -0.000 0.000 0.268 325 R C 0.136 176.458 176.300 0.036 0.000 1.006 325 R CA 0.227 56.330 56.100 0.006 0.000 1.088 325 R CB 0.223 30.539 30.300 0.027 0.000 0.950 325 R HN 0.466 nan 8.270 nan 0.000 0.419 326 E N 2.255 122.477 120.200 0.036 0.000 2.415 326 E HA -0.061 4.289 4.350 -0.000 0.000 0.263 326 E C -0.562 176.077 176.600 0.066 0.000 0.995 326 E CA 0.710 57.132 56.400 0.037 0.000 0.915 326 E CB 0.621 30.335 29.700 0.024 0.000 0.951 326 E HN 0.438 nan 8.360 nan 0.000 0.449 327 D N 0.036 120.477 120.400 0.068 0.000 2.725 327 D HA 0.190 4.829 4.640 -0.000 0.000 0.292 327 D C -1.310 174.981 176.300 -0.015 0.000 1.288 327 D CA -0.553 53.505 54.000 0.096 0.000 0.784 327 D CB 1.033 41.992 40.800 0.265 0.000 1.308 327 D HN 0.284 nan 8.370 nan 0.000 0.429 328 A N 1.161 123.864 122.820 -0.195 0.000 2.604 328 A HA 0.455 4.775 4.320 -0.000 0.000 0.248 328 A C -0.656 176.389 177.584 -0.898 0.000 1.466 328 A CA 0.406 52.138 52.037 -0.508 0.000 1.222 328 A CB -1.259 17.371 19.000 -0.616 0.000 0.945 328 A HN 0.252 nan 8.150 nan 0.000 0.600 329 F N -1.600 118.262 119.950 -0.148 0.000 2.693 329 F HA 0.300 4.827 4.527 -0.000 0.000 0.309 329 F C -0.090 175.660 175.800 -0.082 0.000 1.129 329 F CA -1.271 56.646 58.000 -0.138 0.000 0.948 329 F CB 1.039 39.935 39.000 -0.173 0.000 1.315 329 F HN -0.040 nan 8.300 nan 0.000 0.447 330 N N 1.074 119.854 118.700 0.132 0.000 2.453 330 N HA 0.137 4.877 4.740 -0.000 0.000 0.253 330 N C -0.467 175.080 175.510 0.060 0.000 1.252 330 N CA -0.222 52.864 53.050 0.060 0.000 0.917 330 N CB 0.479 38.993 38.487 0.045 0.000 1.117 330 N HN 0.530 nan 8.380 nan 0.000 0.442 331 Q N 0.157 119.964 119.800 0.010 0.000 2.340 331 Q HA 0.270 4.610 4.340 -0.000 0.000 0.249 331 Q C -0.207 175.751 176.000 -0.070 0.000 0.957 331 Q CA 0.317 56.103 55.803 -0.030 0.000 0.882 331 Q CB 0.614 29.309 28.738 -0.071 0.000 1.235 331 Q HN 0.401 nan 8.270 nan 0.000 0.439 332 T N 1.926 116.446 114.554 -0.057 0.000 2.875 332 T HA 0.384 4.734 4.350 -0.000 0.000 0.284 332 T C -0.554 174.143 174.700 -0.005 0.000 0.995 332 T CA -0.418 61.660 62.100 -0.035 0.000 1.060 332 T CB 0.288 69.165 68.868 0.015 0.000 0.967 332 T HN 0.345 nan 8.240 nan 0.000 0.476 333 F N 2.546 122.468 119.950 -0.048 0.000 2.438 333 F HA 0.449 4.976 4.527 -0.000 0.000 0.360 333 F C 0.939 176.823 175.800 0.140 0.000 1.118 333 F CA -0.939 57.083 58.000 0.035 0.000 1.164 333 F CB 0.394 39.380 39.000 -0.023 0.000 1.131 333 F HN 0.587 nan 8.300 nan 0.000 0.527 334 A N 4.530 127.627 122.820 0.462 0.000 2.401 334 A HA 0.535 4.855 4.320 -0.000 0.000 0.259 334 A C -0.606 177.124 177.584 0.244 0.000 1.103 334 A CA -0.422 51.876 52.037 0.435 0.000 0.789 334 A CB 0.555 19.841 19.000 0.477 0.000 1.035 334 A HN 0.546 nan 8.150 nan 0.000 0.491 335 V N 5.729 125.649 119.914 0.011 0.000 2.380 335 V HA 0.251 4.371 4.120 -0.000 0.000 0.268 335 V C -2.348 173.251 176.094 -0.825 0.000 1.008 335 V CA -1.343 60.781 62.300 -0.294 0.000 0.823 335 V CB 1.077 32.812 31.823 -0.147 0.000 1.053 335 V HN 0.842 nan 8.190 nan 0.000 0.446 336 P HA 0.223 nan 4.420 nan 0.000 0.268 336 P C -0.065 176.946 177.300 -0.480 0.000 1.204 336 P CA 0.617 63.149 63.100 -0.947 0.000 0.768 336 P CB 1.784 33.292 31.700 -0.320 0.000 0.842 337 S N 1.917 117.375 115.700 -0.403 0.000 4.413 337 S HA 0.616 5.086 4.470 -0.000 0.000 0.213 337 S C -0.164 174.330 174.600 -0.178 0.000 1.104 337 S CA 0.072 58.116 58.200 -0.259 0.000 1.790 337 S CB -0.504 62.540 63.200 -0.260 0.000 0.973 337 S HN 0.678 nan 8.310 nan 0.000 0.757 338 A N 0.671 123.402 122.820 -0.149 0.000 1.463 338 A HA 0.241 4.560 4.320 -0.000 0.000 0.231 338 A C 1.183 178.674 177.584 -0.155 0.000 1.159 338 A CA 0.940 52.907 52.037 -0.118 0.000 0.916 338 A CB -1.865 17.084 19.000 -0.084 0.000 1.047 338 A HN 2.377 nan 8.150 nan 0.000 0.190 339 G N 1.808 110.490 108.800 -0.197 0.000 2.395 339 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.300 339 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.300 339 G C 0.121 174.670 174.900 -0.584 0.000 0.998 339 G CA 0.552 45.437 45.100 -0.358 0.000 1.046 339 G HN 1.435 nan 8.290 nan 0.000 0.513 340 I N -0.333 119.987 120.570 -0.418 0.000 2.532 340 I HA 0.453 4.622 4.170 -0.000 0.000 0.292 340 I C 0.787 176.701 176.117 -0.338 0.000 1.014 340 I CA -0.593 60.534 61.300 -0.288 0.000 1.340 340 I CB 0.906 38.888 38.000 -0.030 0.000 1.422 340 I HN 0.277 nan 8.210 nan 0.000 0.528 341 H N 4.755 123.845 119.070 0.034 0.000 2.797 341 H HA 0.250 4.806 4.556 -0.000 0.000 0.372 341 H C -1.925 173.237 175.328 -0.277 0.000 1.168 341 H CA -1.711 54.273 56.048 -0.106 0.000 1.163 341 H CB 1.555 31.126 29.762 -0.318 0.000 1.778 341 H HN 0.282 nan 8.280 nan 0.000 0.551 342 P HA -0.201 nan 4.420 nan 0.000 0.216 342 P C 1.546 178.689 177.300 -0.261 0.000 1.154 342 P CA 2.032 64.700 63.100 -0.719 0.000 0.865 342 P CB -0.062 31.270 31.700 -0.614 0.000 0.789 343 G N -1.445 107.289 108.800 -0.109 0.000 2.501 343 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 343 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 343 G C 1.259 176.108 174.900 -0.085 0.000 1.114 343 G CA 0.640 45.703 45.100 -0.062 0.000 0.757 343 G HN 0.271 nan 8.290 nan 0.000 0.559 344 M N -0.180 119.370 119.600 -0.083 0.000 2.514 344 M HA 0.126 4.606 4.480 -0.000 0.000 0.258 344 M C 2.401 178.643 176.300 -0.096 0.000 1.119 344 M CA 0.006 55.225 55.300 -0.135 0.000 1.111 344 M CB 0.362 32.921 32.600 -0.069 0.000 1.390 344 M HN 0.045 nan 8.290 nan 0.000 0.475 345 V N 1.384 121.282 119.914 -0.026 0.000 2.282 345 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 345 V C -0.625 175.479 176.094 0.017 0.000 1.057 345 V CA 2.157 64.486 62.300 0.049 0.000 1.032 345 V CB -1.826 30.027 31.823 0.050 0.000 0.645 345 V HN 0.292 nan 8.190 nan 0.000 0.447 346 P HA -0.143 nan 4.420 nan 0.000 0.216 346 P C 1.881 179.135 177.300 -0.077 0.000 1.150 346 P CA 1.440 64.515 63.100 -0.041 0.000 0.837 346 P CB -0.052 31.613 31.700 -0.058 0.000 0.786 347 L N -1.611 119.511 121.223 -0.168 0.000 2.005 347 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 347 L C 2.499 179.291 176.870 -0.130 0.000 1.072 347 L CA 1.379 56.063 54.840 -0.261 0.000 0.744 347 L CB -1.159 40.456 42.059 -0.739 0.000 0.895 347 L HN -0.053 nan 8.230 nan 0.000 0.433 348 L N -0.835 120.366 121.223 -0.037 0.000 2.042 348 L HA -0.259 4.080 4.340 -0.000 0.000 0.210 348 L C 2.648 179.511 176.870 -0.011 0.000 1.076 348 L CA 1.497 56.396 54.840 0.098 0.000 0.749 348 L CB -0.368 41.864 42.059 0.289 0.000 0.893 348 L HN 0.332 nan 8.230 nan 0.000 0.432 349 M N -1.235 118.406 119.600 0.070 0.000 2.319 349 M HA -0.138 4.341 4.480 -0.000 0.000 0.265 349 M C 2.402 178.701 176.300 -0.002 0.000 1.068 349 M CA 1.134 56.498 55.300 0.106 0.000 1.118 349 M CB -0.274 32.421 32.600 0.158 0.000 1.395 349 M HN 0.182 nan 8.290 nan 0.000 0.435 350 R N 0.753 121.221 120.500 -0.053 0.000 2.075 350 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 350 R C 1.201 177.423 176.300 -0.129 0.000 1.126 350 R CA 1.856 57.916 56.100 -0.066 0.000 0.963 350 R CB -0.104 30.157 30.300 -0.066 0.000 0.858 350 R HN 0.285 nan 8.270 nan 0.000 0.435 351 D N -0.192 120.048 120.400 -0.267 0.000 2.120 351 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 351 D C 1.635 177.619 176.300 -0.527 0.000 0.972 351 D CA 1.318 55.037 54.000 -0.468 0.000 0.837 351 D CB -0.248 40.060 40.800 -0.820 0.000 0.989 351 D HN 0.312 nan 8.370 nan 0.000 0.469 352 F N 0.378 120.118 119.950 -0.350 0.000 2.776 352 F HA 0.279 4.806 4.527 -0.000 0.000 0.300 352 F C 1.808 177.395 175.800 -0.355 0.000 1.116 352 F CA 0.042 57.636 58.000 -0.678 0.000 1.375 352 F CB 0.377 38.720 39.000 -1.094 0.000 1.109 352 F HN 0.012 nan 8.300 nan 0.000 0.585 353 G N 2.171 110.990 108.800 0.031 0.000 2.562 353 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.250 353 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.250 353 G C 0.495 175.595 174.900 0.334 0.000 1.269 353 G CA 0.107 45.312 45.100 0.175 0.000 0.919 353 G HN 0.440 nan 8.290 nan 0.000 0.574 354 I N -2.557 118.200 120.570 0.312 0.000 3.427 354 I HA 0.418 4.588 4.170 -0.000 0.000 0.288 354 I C 0.627 176.965 176.117 0.369 0.000 1.249 354 I CA 1.023 62.511 61.300 0.314 0.000 1.421 354 I CB 0.368 38.495 38.000 0.211 0.000 1.086 354 I HN 0.150 nan 8.210 nan 0.000 0.448 355 D N 3.498 124.150 120.400 0.421 0.000 2.741 355 D HA 0.210 4.850 4.640 -0.000 0.000 0.233 355 D C -0.463 176.230 176.300 0.655 0.000 1.160 355 D CA 0.292 54.550 54.000 0.431 0.000 1.003 355 D CB -0.205 40.737 40.800 0.237 0.000 1.064 355 D HN 0.602 nan 8.370 nan 0.000 0.503 356 H N -1.074 118.297 119.070 0.502 0.000 2.967 356 H HA 0.444 5.000 4.556 -0.000 0.000 0.318 356 H C -1.396 174.023 175.328 0.151 0.000 1.375 356 H CA -0.867 55.400 56.048 0.364 0.000 1.132 356 H CB 0.541 30.356 29.762 0.089 0.000 1.848 356 H HN -0.112 nan 8.280 nan 0.000 0.524 357 I N 2.116 122.592 120.570 -0.157 0.000 2.436 357 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 357 I C 0.022 175.994 176.117 -0.241 0.000 1.010 357 I CA -0.866 60.219 61.300 -0.359 0.000 1.098 357 I CB 2.052 39.818 38.000 -0.391 0.000 1.266 357 I HN 0.364 nan 8.210 nan 0.000 0.434 358 I N 5.709 126.129 120.570 -0.250 0.000 2.308 358 I HA 0.076 4.246 4.170 -0.000 0.000 0.293 358 I C 0.370 176.340 176.117 -0.245 0.000 1.078 358 I CA -0.096 61.127 61.300 -0.128 0.000 1.292 358 I CB 0.233 38.223 38.000 -0.016 0.000 1.423 358 I HN 0.500 nan 8.210 nan 0.000 0.493 359 N N 6.144 124.696 118.700 -0.246 0.000 2.448 359 N HA 0.188 4.928 4.740 -0.000 0.000 0.250 359 N C 0.734 176.034 175.510 -0.351 0.000 1.136 359 N CA -0.095 52.780 53.050 -0.292 0.000 0.953 359 N CB 1.285 39.619 38.487 -0.256 0.000 1.251 359 N HN 0.684 nan 8.380 nan 0.000 0.502 360 A N 2.721 125.213 122.820 -0.548 0.000 2.239 360 A HA 0.283 4.603 4.320 -0.000 0.000 0.209 360 A C 1.375 178.745 177.584 -0.356 0.000 1.171 360 A CA 0.617 52.211 52.037 -0.739 0.000 0.768 360 A CB -1.073 17.116 19.000 -1.351 0.000 0.790 360 A HN 0.903 nan 8.150 nan 0.000 0.478 361 G N -1.163 107.486 108.800 -0.252 0.000 2.591 361 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.278 361 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.278 361 G C 1.086 175.955 174.900 -0.052 0.000 1.293 361 G CA 0.053 45.074 45.100 -0.131 0.000 0.930 361 G HN 1.263 nan 8.290 nan 0.000 0.562 362 G N -0.111 108.703 108.800 0.024 0.000 2.813 362 G HA2 0.373 4.333 3.960 -0.000 0.000 0.209 362 G HA3 0.373 4.333 3.960 -0.000 0.000 0.209 362 G C 1.703 176.732 174.900 0.215 0.000 1.150 362 G CA 1.329 46.516 45.100 0.144 0.000 0.785 362 G HN 1.701 nan 8.290 nan 0.000 0.535 363 G N 0.611 109.482 108.800 0.118 0.000 2.479 363 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.220 363 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.220 363 G C 1.665 176.713 174.900 0.246 0.000 1.115 363 G CA 0.918 46.126 45.100 0.180 0.000 0.757 363 G HN 0.287 nan 8.290 nan 0.000 0.560 364 V N 0.607 120.613 119.914 0.153 0.000 2.380 364 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 364 V C 2.509 178.627 176.094 0.041 0.000 1.063 364 V CA 2.401 64.746 62.300 0.075 0.000 1.055 364 V CB -0.509 31.231 31.823 -0.138 0.000 0.657 364 V HN 0.594 nan 8.190 nan 0.000 0.455 365 H N -0.540 118.595 119.070 0.108 0.000 2.524 365 H HA 0.072 4.628 4.556 -0.000 0.000 0.282 365 H C 2.078 177.494 175.328 0.146 0.000 1.016 365 H CA 1.072 57.184 56.048 0.106 0.000 1.270 365 H CB -0.358 29.450 29.762 0.076 0.000 1.394 365 H HN 0.474 nan 8.280 nan 0.000 0.568 366 G N -0.464 108.515 108.800 0.299 0.000 2.920 366 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.208 366 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.208 366 G C 0.402 175.444 174.900 0.237 0.000 1.159 366 G CA -0.204 45.053 45.100 0.261 0.000 0.784 366 G HN 0.399 nan 8.290 nan 0.000 0.535 367 H N 1.224 120.393 119.070 0.166 0.000 2.815 367 H HA 0.089 4.645 4.556 -0.000 0.000 0.350 367 H C -1.398 173.965 175.328 0.059 0.000 1.080 367 H CA -1.176 54.945 56.048 0.122 0.000 1.433 367 H CB 1.833 31.662 29.762 0.111 0.000 1.432 367 H HN -0.070 nan 8.280 nan 0.000 0.592 368 P HA -0.147 nan 4.420 nan 0.000 0.216 368 P C 0.882 178.243 177.300 0.102 0.000 1.150 368 P CA 1.280 64.322 63.100 -0.097 0.000 0.843 368 P CB 0.308 31.872 31.700 -0.228 0.000 0.787 369 N N -0.832 118.106 118.700 0.398 0.000 2.276 369 N HA 0.156 4.896 4.740 -0.000 0.000 0.212 369 N C 0.649 176.262 175.510 0.173 0.000 1.127 369 N CA 0.560 53.773 53.050 0.271 0.000 0.834 369 N CB -0.377 38.259 38.487 0.249 0.000 1.014 369 N HN 0.031 nan 8.380 nan 0.000 0.491 370 G N -0.165 108.750 108.800 0.191 0.000 2.741 370 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.222 370 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.222 370 G C 0.889 175.791 174.900 0.003 0.000 1.364 370 G CA -0.124 45.032 45.100 0.093 0.000 0.866 370 G HN 0.399 nan 8.290 nan 0.000 0.555 371 A N -1.065 121.691 122.820 -0.106 0.000 1.978 371 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 371 A C 2.362 179.825 177.584 -0.201 0.000 1.170 371 A CA 2.534 54.402 52.037 -0.280 0.000 0.636 371 A CB -0.491 18.207 19.000 -0.503 0.000 0.810 371 A HN 0.808 nan 8.150 nan 0.000 0.448 372 Q N -1.018 118.697 119.800 -0.142 0.000 2.050 372 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 372 Q C 2.268 178.152 176.000 -0.193 0.000 0.980 372 Q CA 1.375 57.097 55.803 -0.135 0.000 0.840 372 Q CB -0.457 28.229 28.738 -0.088 0.000 0.898 372 Q HN 0.698 nan 8.270 nan 0.000 0.424 373 G N 0.112 108.753 108.800 -0.264 0.000 2.408 373 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 373 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 373 G C 1.323 175.710 174.900 -0.856 0.000 1.150 373 G CA 0.767 45.518 45.100 -0.581 0.000 0.776 373 G HN 0.470 nan 8.290 nan 0.000 0.542 374 G N 0.849 109.312 108.800 -0.563 0.000 2.421 374 G HA2 0.064 4.024 3.960 -0.000 0.000 0.216 374 G HA3 0.064 4.024 3.960 -0.000 0.000 0.216 374 G C 1.772 176.702 174.900 0.050 0.000 1.171 374 G CA 1.350 46.370 45.100 -0.134 0.000 0.775 374 G HN 0.546 nan 8.290 nan 0.000 0.543 375 G N 0.437 109.197 108.800 -0.066 0.000 2.421 375 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 375 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 375 G C 1.927 176.819 174.900 -0.012 0.000 1.171 375 G CA 0.701 45.777 45.100 -0.040 0.000 0.775 375 G HN 0.413 nan 8.290 nan 0.000 0.543 376 R N 0.451 120.898 120.500 -0.089 0.000 2.120 376 R HA 0.049 4.389 4.340 -0.000 0.000 0.234 376 R C 2.974 179.243 176.300 -0.051 0.000 1.123 376 R CA 0.911 56.961 56.100 -0.083 0.000 0.975 376 R CB -0.289 29.946 30.300 -0.109 0.000 0.866 376 R HN 0.370 nan 8.270 nan 0.000 0.446 377 A N 0.683 123.468 122.820 -0.060 0.000 1.877 377 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 377 A C 1.864 179.408 177.584 -0.066 0.000 1.186 377 A CA 1.159 53.164 52.037 -0.053 0.000 0.620 377 A CB -0.563 18.420 19.000 -0.029 0.000 0.822 377 A HN 0.186 nan 8.150 nan 0.000 0.443 378 F N -0.180 119.743 119.950 -0.046 0.000 2.113 378 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 378 F C 2.641 178.411 175.800 -0.051 0.000 1.103 378 F CA 1.474 59.451 58.000 -0.039 0.000 1.248 378 F CB -0.126 38.841 39.000 -0.056 0.000 0.999 378 F HN 0.047 nan 8.300 nan 0.000 0.475 379 R N 0.271 120.837 120.500 0.109 0.000 2.096 379 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 379 R C 2.295 178.595 176.300 0.001 0.000 1.127 379 R CA 1.200 57.312 56.100 0.021 0.000 0.968 379 R CB -1.361 28.908 30.300 -0.051 0.000 0.861 379 R HN 0.325 nan 8.270 nan 0.000 0.440 380 A N 0.903 123.716 122.820 -0.012 0.000 1.898 380 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 380 A C 2.226 179.800 177.584 -0.018 0.000 1.181 380 A CA 1.129 53.154 52.037 -0.021 0.000 0.620 380 A CB -0.454 18.529 19.000 -0.029 0.000 0.819 380 A HN 0.299 nan 8.150 nan 0.000 0.442 381 I N -0.377 120.176 120.570 -0.029 0.000 2.439 381 I HA -0.123 4.047 4.170 -0.000 0.000 0.251 381 I C 2.128 178.245 176.117 -0.000 0.000 1.139 381 I CA 0.911 62.192 61.300 -0.031 0.000 1.438 381 I CB 0.012 37.967 38.000 -0.075 0.000 1.085 381 I HN 0.438 nan 8.210 nan 0.000 0.427 382 I N 0.742 121.327 120.570 0.024 0.000 2.361 382 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 382 I C 1.699 177.837 176.117 0.034 0.000 1.133 382 I CA 1.871 63.198 61.300 0.046 0.000 1.413 382 I CB -0.962 37.075 38.000 0.062 0.000 1.073 382 I HN 0.242 nan 8.210 nan 0.000 0.424 383 D N 1.578 121.990 120.400 0.020 0.000 2.117 383 D HA -0.050 4.589 4.640 -0.000 0.000 0.198 383 D C 2.328 178.637 176.300 0.015 0.000 0.982 383 D CA 1.665 55.675 54.000 0.017 0.000 0.828 383 D CB -0.082 40.721 40.800 0.005 0.000 0.967 383 D HN 0.469 nan 8.370 nan 0.000 0.464 384 A N 0.587 123.411 122.820 0.007 0.000 1.883 384 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 384 A C 2.519 180.109 177.584 0.010 0.000 1.186 384 A CA 1.515 53.554 52.037 0.003 0.000 0.624 384 A CB -0.835 18.162 19.000 -0.006 0.000 0.822 384 A HN 0.154 nan 8.150 nan 0.000 0.444 385 V N 0.032 119.955 119.914 0.015 0.000 2.343 385 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 385 V C 2.558 178.671 176.094 0.031 0.000 1.051 385 V CA 1.975 64.288 62.300 0.022 0.000 1.036 385 V CB -0.782 31.060 31.823 0.031 0.000 0.654 385 V HN 0.565 nan 8.190 nan 0.000 0.451 386 L N -0.274 120.972 121.223 0.039 0.000 2.093 386 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 386 L C 2.301 179.192 176.870 0.035 0.000 1.085 386 L CA 1.549 56.416 54.840 0.045 0.000 0.755 386 L CB -0.497 41.592 42.059 0.051 0.000 0.904 386 L HN 0.396 nan 8.230 nan 0.000 0.435 387 E N -0.104 120.112 120.200 0.027 0.000 2.489 387 E HA 0.141 4.491 4.350 -0.000 0.000 0.193 387 E C 1.016 177.627 176.600 0.017 0.000 1.057 387 E CA 0.455 56.868 56.400 0.021 0.000 0.866 387 E CB 0.183 29.893 29.700 0.016 0.000 0.916 387 E HN 0.397 nan 8.360 nan 0.000 0.500 388 A N 1.793 124.623 122.820 0.017 0.000 2.832 388 A HA -0.296 4.024 4.320 -0.000 0.000 0.280 388 A C 0.440 178.029 177.584 0.007 0.000 1.464 388 A CA 1.164 53.208 52.037 0.012 0.000 0.804 388 A CB -2.080 16.928 19.000 0.014 0.000 1.020 388 A HN 0.460 nan 8.150 nan 0.000 0.563 389 Q N -0.309 119.494 119.800 0.006 0.000 2.256 389 Q HA 0.493 4.833 4.340 -0.000 0.000 0.254 389 Q C -2.517 173.482 176.000 -0.002 0.000 0.916 389 Q CA -2.193 53.611 55.803 0.002 0.000 0.932 389 Q CB 0.846 29.585 28.738 0.001 0.000 1.207 389 Q HN 0.345 nan 8.270 nan 0.000 0.426 390 P HA -0.045 nan 4.420 nan 0.000 0.260 390 P C 0.214 177.507 177.300 -0.010 0.000 1.185 390 P CA 0.460 63.556 63.100 -0.007 0.000 0.763 390 P CB 0.421 32.117 31.700 -0.007 0.000 0.776 391 I N 1.944 122.506 120.570 -0.014 0.000 2.248 391 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 391 I C 1.494 177.600 176.117 -0.018 0.000 1.107 391 I CA 1.494 62.783 61.300 -0.018 0.000 1.373 391 I CB -0.441 37.544 38.000 -0.025 0.000 1.055 391 I HN 0.427 nan 8.210 nan 0.000 0.418 392 D N 0.687 121.077 120.400 -0.016 0.000 2.123 392 D HA -0.242 4.398 4.640 -0.000 0.000 0.196 392 D C 1.992 178.284 176.300 -0.013 0.000 0.992 392 D CA 1.411 55.402 54.000 -0.015 0.000 0.833 392 D CB -0.223 40.569 40.800 -0.014 0.000 0.954 392 D HN 0.491 nan 8.370 nan 0.000 0.455 393 E N 0.649 120.842 120.200 -0.011 0.000 2.077 393 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 393 E C 1.955 178.549 176.600 -0.010 0.000 0.989 393 E CA 0.955 57.349 56.400 -0.010 0.000 0.800 393 E CB 0.176 29.872 29.700 -0.008 0.000 0.746 393 E HN -0.091 nan 8.360 nan 0.000 0.452 394 K N 0.638 121.031 120.400 -0.012 0.000 2.097 394 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 394 K C 1.723 178.315 176.600 -0.014 0.000 1.050 394 K CA 1.337 57.616 56.287 -0.013 0.000 0.938 394 K CB -0.432 32.059 32.500 -0.015 0.000 0.718 394 K HN 0.145 nan 8.250 nan 0.000 0.442 395 A N 0.860 123.671 122.820 -0.015 0.000 2.024 395 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 395 A C 1.746 179.323 177.584 -0.011 0.000 1.164 395 A CA 1.659 53.688 52.037 -0.014 0.000 0.643 395 A CB -0.408 18.582 19.000 -0.017 0.000 0.806 395 A HN 0.328 nan 8.150 nan 0.000 0.451 396 E N -0.216 119.977 120.200 -0.011 0.000 2.299 396 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 396 E C 1.924 178.519 176.600 -0.009 0.000 0.998 396 E CA 0.880 57.273 56.400 -0.010 0.000 0.851 396 E CB -0.183 29.511 29.700 -0.010 0.000 0.795 396 E HN 0.834 nan 8.360 nan 0.000 0.492 397 Q N -0.924 118.870 119.800 -0.010 0.000 2.376 397 Q HA 0.087 4.427 4.340 -0.000 0.000 0.206 397 Q C 0.715 176.709 176.000 -0.010 0.000 0.921 397 Q CA 0.238 56.035 55.803 -0.010 0.000 0.911 397 Q CB 0.763 29.495 28.738 -0.010 0.000 1.032 397 Q HN 0.021 nan 8.270 nan 0.000 0.510 398 C N 1.427 120.721 119.300 -0.010 0.000 2.335 398 C HA 0.312 4.772 4.460 -0.000 0.000 0.318 398 C C 1.326 176.317 174.990 0.001 0.000 1.150 398 C CA -0.766 58.246 59.018 -0.009 0.000 1.466 398 C CB 0.243 27.973 27.740 -0.016 0.000 2.024 398 C HN 0.399 nan 8.230 nan 0.000 0.429 399 K N 2.328 122.733 120.400 0.007 0.000 2.097 399 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 399 K C 1.380 178.013 176.600 0.055 0.000 1.049 399 K CA 1.899 58.197 56.287 0.020 0.000 0.933 399 K CB 0.138 32.648 32.500 0.017 0.000 0.717 399 K HN 0.752 nan 8.250 nan 0.000 0.442 400 D N 0.881 121.321 120.400 0.066 0.000 2.123 400 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 400 D C 1.824 178.226 176.300 0.169 0.000 0.992 400 D CA 0.881 54.964 54.000 0.139 0.000 0.833 400 D CB -0.130 40.650 40.800 -0.032 0.000 0.954 400 D HN 0.156 nan 8.370 nan 0.000 0.455 401 L N 1.415 122.671 121.223 0.054 0.000 2.027 401 L HA -0.144 4.195 4.340 -0.000 0.000 0.206 401 L C 2.168 179.055 176.870 0.029 0.000 1.074 401 L CA 1.885 56.739 54.840 0.023 0.000 0.745 401 L CB -0.613 41.436 42.059 -0.017 0.000 0.898 401 L HN -0.137 nan 8.230 nan 0.000 0.433 402 K N -0.550 119.861 120.400 0.018 0.000 2.063 402 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 402 K C 2.079 178.672 176.600 -0.011 0.000 1.048 402 K CA 2.035 58.321 56.287 -0.002 0.000 0.928 402 K CB -0.359 32.136 32.500 -0.008 0.000 0.713 402 K HN 0.447 nan 8.250 nan 0.000 0.442 403 L N 0.431 121.657 121.223 0.005 0.000 2.017 403 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 403 L C 2.691 179.502 176.870 -0.098 0.000 1.073 403 L CA 1.358 56.155 54.840 -0.072 0.000 0.745 403 L CB -0.599 41.392 42.059 -0.114 0.000 0.894 403 L HN 0.364 nan 8.230 nan 0.000 0.432 404 A N -0.120 122.721 122.820 0.035 0.000 1.902 404 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 404 A C 2.233 179.856 177.584 0.064 0.000 1.181 404 A CA 1.394 53.496 52.037 0.108 0.000 0.623 404 A CB -0.646 18.485 19.000 0.218 0.000 0.818 404 A HN 0.371 nan 8.150 nan 0.000 0.443 405 L N -0.722 120.511 121.223 0.015 0.000 2.109 405 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 405 L C 1.942 178.794 176.870 -0.030 0.000 1.086 405 L CA 1.267 56.109 54.840 0.003 0.000 0.760 405 L CB -0.638 41.412 42.059 -0.015 0.000 0.910 405 L HN 0.278 nan 8.230 nan 0.000 0.437 406 D N 0.150 120.509 120.400 -0.068 0.000 2.144 406 D HA -0.184 4.455 4.640 -0.000 0.000 0.200 406 D C 2.089 178.287 176.300 -0.169 0.000 0.978 406 D CA 1.146 55.087 54.000 -0.100 0.000 0.833 406 D CB 0.091 40.830 40.800 -0.103 0.000 0.961 406 D HN 0.231 nan 8.370 nan 0.000 0.470 407 K N -0.573 119.670 120.400 -0.261 0.000 2.031 407 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 407 K C 1.646 177.878 176.600 -0.613 0.000 1.049 407 K CA 0.955 56.931 56.287 -0.518 0.000 0.939 407 K CB -0.206 31.839 32.500 -0.757 0.000 0.717 407 K HN 0.153 nan 8.250 nan 0.000 0.438 408 W N 0.657 121.850 121.300 -0.179 0.000 3.114 408 W HA 0.336 4.996 4.660 -0.000 0.000 0.279 408 W C 0.551 177.010 176.519 -0.100 0.000 1.277 408 W CA 0.121 57.335 57.345 -0.218 0.000 1.630 408 W CB 0.672 29.891 29.460 -0.401 0.000 1.087 408 W HN 0.424 nan 8.180 nan 0.000 0.637 409 G N 1.095 109.951 108.800 0.093 0.000 2.710 409 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.668 409 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.668 409 G C -0.101 174.827 174.900 0.047 0.000 1.320 409 G CA -0.706 44.428 45.100 0.057 0.000 0.860 409 G HN 0.150 nan 8.290 nan 0.000 0.538 410 K N 0.000 120.413 120.400 0.021 0.000 2.780 410 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 410 K CA 0.000 56.287 56.287 0.001 0.000 0.838 410 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543