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 1nsu_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLNGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKLE HHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.637 174.600 0.062 0.000 1.055 2 S CA 0.000 58.233 58.200 0.055 0.000 1.107 2 S CB 0.000 63.228 63.200 0.046 0.000 0.593 3 I N 1.093 121.696 120.570 0.054 0.000 2.509 3 I HA 0.710 4.877 4.170 -0.005 0.000 0.293 3 I C -0.520 175.626 176.117 0.048 0.000 1.020 3 I CA -0.580 60.753 61.300 0.055 0.000 1.088 3 I CB 2.141 40.176 38.000 0.058 0.000 1.267 3 I HN 0.584 nan 8.210 nan 0.000 0.430 4 K N 5.765 126.191 120.400 0.044 0.000 2.469 4 K HA 0.761 5.077 4.320 -0.005 0.000 0.254 4 K C -1.480 175.148 176.600 0.047 0.000 0.939 4 K CA -0.339 55.973 56.287 0.042 0.000 0.812 4 K CB 2.302 34.821 32.500 0.032 0.000 1.301 4 K HN 0.461 nan 8.250 nan 0.000 0.433 5 I N 2.740 123.347 120.570 0.061 0.000 2.686 5 I HA 0.604 4.771 4.170 -0.005 0.000 0.295 5 I C -0.794 175.374 176.117 0.085 0.000 1.114 5 I CA -1.026 60.322 61.300 0.080 0.000 1.038 5 I CB 2.385 40.459 38.000 0.123 0.000 1.238 5 I HN 0.623 nan 8.210 nan 0.000 0.420 6 R N 2.370 122.928 120.500 0.097 0.000 2.734 6 R HA 0.406 4.743 4.340 -0.005 0.000 0.271 6 R C -1.746 174.641 176.300 0.145 0.000 1.021 6 R CA -1.011 55.154 56.100 0.109 0.000 0.893 6 R CB 1.159 31.519 30.300 0.099 0.000 1.244 6 R HN 0.557 nan 8.270 nan 0.000 0.464 7 D N 0.777 121.262 120.400 0.142 0.000 2.414 7 D HA -0.027 4.610 4.640 -0.005 0.000 0.242 7 D C -0.360 176.082 176.300 0.237 0.000 1.129 7 D CA -0.185 53.914 54.000 0.165 0.000 0.885 7 D CB 0.913 41.782 40.800 0.115 0.000 1.198 7 D HN 0.504 nan 8.370 nan 0.000 0.437 8 F N 0.197 120.188 119.950 0.067 0.000 2.728 8 F HA 0.314 4.837 4.527 -0.006 0.000 0.314 8 F C 0.595 176.434 175.800 0.065 0.000 1.094 8 F CA 0.876 58.915 58.000 0.066 0.000 1.217 8 F CB 0.778 39.819 39.000 0.068 0.000 1.056 8 F HN 0.816 nan 8.300 nan 0.000 0.577 9 G N 0.393 109.232 108.800 0.064 0.000 2.528 9 G HA2 0.056 4.012 3.960 -0.005 0.000 0.681 9 G HA3 0.056 4.012 3.960 -0.005 0.000 0.681 9 G C 0.157 175.072 174.900 0.025 0.000 1.340 9 G CA -0.561 44.522 45.100 -0.027 0.000 0.855 9 G HN 0.472 nan 8.290 nan 0.000 0.649 10 L N -0.266 120.964 121.223 0.012 0.000 4.555 10 L HA -0.254 4.082 4.340 -0.005 0.000 0.431 10 L C 2.065 178.969 176.870 0.056 0.000 1.136 10 L CA 1.715 56.571 54.840 0.026 0.000 0.972 10 L CB -1.369 40.702 42.059 0.019 0.000 1.999 10 L HN 2.917 nan 8.230 nan 0.000 0.900 11 G N -1.074 107.772 108.800 0.077 0.000 2.179 11 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.220 11 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.220 11 G C 0.238 175.224 174.900 0.143 0.000 0.990 11 G CA 0.453 45.611 45.100 0.097 0.000 0.646 11 G HN 0.901 nan 8.290 nan 0.000 0.517 12 S N 0.068 115.870 115.700 0.171 0.000 2.672 12 S HA 0.753 5.220 4.470 -0.005 0.000 0.276 12 S C -0.575 174.181 174.600 0.259 0.000 1.207 12 S CA -0.312 58.024 58.200 0.226 0.000 1.002 12 S CB 2.333 65.688 63.200 0.257 0.000 0.998 12 S HN 0.169 nan 8.310 nan 0.000 0.542 13 D N 0.002 120.549 120.400 0.245 0.000 2.374 13 D HA 0.531 5.167 4.640 -0.005 0.000 0.239 13 D C -1.127 175.208 176.300 0.058 0.000 0.991 13 D CA -0.473 53.651 54.000 0.207 0.000 0.960 13 D CB 1.708 42.659 40.800 0.251 0.000 1.284 13 D HN 0.452 nan 8.370 nan 0.000 0.512 14 L N 1.043 122.273 121.223 0.011 0.000 2.313 14 L HA 0.494 4.831 4.340 -0.005 0.000 0.283 14 L C -1.357 175.454 176.870 -0.099 0.000 1.013 14 L CA -0.393 54.330 54.840 -0.195 0.000 0.816 14 L CB 1.071 43.016 42.059 -0.191 0.000 1.236 14 L HN 0.254 nan 8.230 nan 0.000 0.419 15 I N 4.081 124.574 120.570 -0.129 0.000 2.355 15 I HA 0.450 4.616 4.170 -0.005 0.000 0.288 15 I C -0.293 175.790 176.117 -0.056 0.000 0.999 15 I CA 0.221 61.488 61.300 -0.054 0.000 1.163 15 I CB 1.717 39.673 38.000 -0.072 0.000 1.316 15 I HN 0.533 nan 8.210 nan 0.000 0.454 16 S N 7.027 122.704 115.700 -0.039 0.000 2.473 16 S HA 0.772 5.238 4.470 -0.005 0.000 0.307 16 S C -0.479 174.114 174.600 -0.011 0.000 1.094 16 S CA -0.679 57.480 58.200 -0.069 0.000 1.070 16 S CB 1.118 64.283 63.200 -0.058 0.000 1.019 16 S HN 0.330 nan 8.310 nan 0.000 0.480 17 L N 1.994 123.207 121.223 -0.017 0.000 2.354 17 L HA 0.729 5.066 4.340 -0.005 0.000 0.269 17 L C -0.328 176.600 176.870 0.097 0.000 1.005 17 L CA -0.765 54.118 54.840 0.071 0.000 0.819 17 L CB 2.135 44.289 42.059 0.158 0.000 1.311 17 L HN 0.450 nan 8.230 nan 0.000 0.423 18 T N 0.736 115.375 114.554 0.143 0.000 2.848 18 T HA 0.366 4.712 4.350 -0.005 0.000 0.285 18 T C -0.433 174.385 174.700 0.197 0.000 0.995 18 T CA -0.835 61.367 62.100 0.169 0.000 0.970 18 T CB 1.513 70.442 68.868 0.100 0.000 0.976 18 T HN 0.711 nan 8.240 nan 0.000 0.441 19 N N 1.801 120.653 118.700 0.254 0.000 2.476 19 N HA 0.232 4.969 4.740 -0.005 0.000 0.287 19 N C 1.089 176.644 175.510 0.076 0.000 1.262 19 N CA -1.042 52.083 53.050 0.125 0.000 0.980 19 N CB 0.618 39.081 38.487 -0.041 0.000 1.163 19 N HN 0.614 nan 8.380 nan 0.000 0.592 20 K N -1.517 118.900 120.400 0.027 0.000 2.283 20 K HA 0.030 4.347 4.320 -0.005 0.000 0.202 20 K C 1.112 177.732 176.600 0.032 0.000 1.048 20 K CA 1.014 57.316 56.287 0.025 0.000 0.948 20 K CB -0.357 32.148 32.500 0.008 0.000 0.742 20 K HN 0.530 nan 8.250 nan 0.000 0.458 21 A N 0.544 123.386 122.820 0.038 0.000 2.238 21 A HA 0.247 4.564 4.320 -0.005 0.000 0.208 21 A C 1.528 179.154 177.584 0.069 0.000 1.177 21 A CA 0.641 52.707 52.037 0.048 0.000 0.804 21 A CB -0.441 18.587 19.000 0.047 0.000 0.823 21 A HN 0.625 nan 8.150 nan 0.000 0.482 22 G N -1.720 107.133 108.800 0.089 0.000 2.175 22 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.244 22 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.244 22 G C 0.215 175.190 174.900 0.126 0.000 0.982 22 G CA 0.109 45.262 45.100 0.089 0.000 0.641 22 G HN 0.744 nan 8.290 nan 0.000 0.527 23 V N 2.122 122.161 119.914 0.209 0.000 2.614 23 V HA 0.610 4.727 4.120 -0.005 0.000 0.291 23 V C 1.001 177.292 176.094 0.328 0.000 1.049 23 V CA 0.635 63.111 62.300 0.292 0.000 1.038 23 V CB 1.344 33.440 31.823 0.455 0.000 0.980 23 V HN 0.815 nan 8.190 nan 0.000 0.481 24 T N 3.535 118.201 114.554 0.186 0.000 2.885 24 T HA 0.810 5.156 4.350 -0.005 0.000 0.285 24 T C -0.741 173.902 174.700 -0.096 0.000 1.019 24 T CA -0.614 61.521 62.100 0.058 0.000 1.010 24 T CB 1.931 70.806 68.868 0.012 0.000 1.022 24 T HN 0.582 nan 8.240 nan 0.000 0.466 25 I N 1.672 122.026 120.570 -0.361 0.000 2.802 25 I HA 0.670 4.837 4.170 -0.005 0.000 0.298 25 I C -1.161 174.538 176.117 -0.696 0.000 1.176 25 I CA -0.600 60.270 61.300 -0.716 0.000 1.025 25 I CB 2.227 39.355 38.000 -1.455 0.000 1.243 25 I HN 1.080 nan 8.210 nan 0.000 0.424 26 S N 4.803 119.957 115.700 -0.909 0.000 2.549 26 S HA 0.767 5.234 4.470 -0.005 0.000 0.280 26 S C -1.227 172.695 174.600 -1.130 0.000 1.109 26 S CA -0.595 57.137 58.200 -0.781 0.000 0.905 26 S CB 1.671 64.616 63.200 -0.424 0.000 1.081 26 S HN 0.440 nan 8.310 nan 0.000 0.477 27 F N 0.219 119.917 119.950 -0.420 0.000 2.620 27 F HA 0.829 5.353 4.527 -0.005 0.000 0.320 27 F C 0.497 176.036 175.800 -0.436 0.000 1.069 27 F CA -0.715 57.012 58.000 -0.455 0.000 0.953 27 F CB 2.368 41.164 39.000 -0.341 0.000 1.322 27 F HN 0.733 nan 8.300 nan 0.000 0.479 28 T N -0.079 114.313 114.554 -0.269 0.000 2.909 28 T HA 0.232 4.579 4.350 -0.005 0.000 0.299 28 T C 0.269 174.795 174.700 -0.289 0.000 1.073 28 T CA -0.791 61.140 62.100 -0.282 0.000 0.999 28 T CB 0.969 69.612 68.868 -0.374 0.000 1.098 28 T HN 0.695 nan 8.240 nan 0.000 0.477 29 N N 3.083 121.748 118.700 -0.059 0.000 2.515 29 N HA 0.002 4.739 4.740 -0.005 0.000 0.185 29 N C 0.574 176.086 175.510 0.004 0.000 1.109 29 N CA -0.018 53.063 53.050 0.052 0.000 0.903 29 N CB -0.433 38.341 38.487 0.478 0.000 0.969 29 N HN 0.454 nan 8.380 nan 0.000 0.450 30 L N 1.194 122.400 121.223 -0.028 0.000 2.454 30 L HA 0.404 4.740 4.340 -0.005 0.000 0.284 30 L C 0.990 177.792 176.870 -0.113 0.000 1.139 30 L CA 0.667 55.520 54.840 0.021 0.000 0.911 30 L CB -0.374 41.719 42.059 0.057 0.000 1.262 30 L HN 0.428 nan 8.230 nan 0.000 0.453 31 G N 3.734 112.519 108.800 -0.025 0.000 2.143 31 G HA2 -0.085 3.872 3.960 -0.005 0.000 0.248 31 G HA3 -0.085 3.872 3.960 -0.005 0.000 0.248 31 G C 0.728 175.255 174.900 -0.620 0.000 0.991 31 G CA 0.065 45.104 45.100 -0.101 0.000 0.689 31 G HN 2.067 nan 8.290 nan 0.000 0.522 32 A N -1.190 120.912 122.820 -1.197 0.000 2.312 32 A HA -0.066 4.250 4.320 -0.005 0.000 0.286 32 A C 0.737 177.809 177.584 -0.853 0.000 1.425 32 A CA 2.441 53.480 52.037 -1.663 0.000 0.748 32 A CB -1.077 16.783 19.000 -1.899 0.000 1.126 32 A HN 1.828 nan 8.150 nan 0.000 0.368 33 R N 0.637 120.726 120.500 -0.684 0.000 2.740 33 R HA 0.737 5.074 4.340 -0.005 0.000 0.282 33 R C -0.211 175.887 176.300 -0.336 0.000 0.969 33 R CA -0.870 54.999 56.100 -0.385 0.000 0.918 33 R CB 1.086 31.160 30.300 -0.377 0.000 1.175 33 R HN 0.769 nan 8.270 nan 0.000 0.464 34 I N 4.548 124.950 120.570 -0.279 0.000 2.441 34 I HA 0.043 4.210 4.170 -0.005 0.000 0.287 34 I C 0.127 175.971 176.117 -0.455 0.000 1.049 34 I CA -0.124 60.844 61.300 -0.554 0.000 1.381 34 I CB 1.415 38.930 38.000 -0.807 0.000 1.409 34 I HN 0.543 nan 8.210 nan 0.000 0.523 35 V N 5.639 125.234 119.914 -0.532 0.000 2.788 35 V HA 0.216 4.333 4.120 -0.005 0.000 0.241 35 V C 0.140 176.122 176.094 -0.186 0.000 1.083 35 V CA 0.681 62.826 62.300 -0.258 0.000 1.103 35 V CB -0.081 31.546 31.823 -0.325 0.000 0.800 35 V HN 0.803 nan 8.190 nan 0.000 0.476 36 D N -2.700 117.500 120.400 -0.332 0.000 2.599 36 D HA 0.393 5.030 4.640 -0.005 0.000 0.252 36 D C -2.364 173.805 176.300 -0.219 0.000 1.232 36 D CA -0.377 53.529 54.000 -0.156 0.000 0.819 36 D CB 2.275 43.079 40.800 0.006 0.000 1.401 36 D HN -0.061 nan 8.370 nan 0.000 0.429 37 W N 2.732 123.875 121.300 -0.262 0.000 3.268 37 W HA 0.410 5.067 4.660 -0.005 0.000 0.330 37 W C -1.628 174.817 176.519 -0.122 0.000 1.074 37 W CA -0.392 56.779 57.345 -0.291 0.000 1.263 37 W CB 0.676 29.948 29.460 -0.313 0.000 1.250 37 W HN 0.335 nan 8.180 nan 0.000 0.425 38 Q N 3.690 123.539 119.800 0.081 0.000 2.394 38 Q HA 0.517 4.854 4.340 -0.005 0.000 0.273 38 Q C -1.053 174.898 176.000 -0.082 0.000 1.089 38 Q CA -1.033 54.731 55.803 -0.066 0.000 0.812 38 Q CB 3.827 32.504 28.738 -0.101 0.000 1.353 38 Q HN 0.293 nan 8.270 nan 0.000 0.438 39 K N 1.808 122.135 120.400 -0.123 0.000 2.471 39 K HA 0.152 4.469 4.320 -0.005 0.000 0.252 39 K C -1.243 175.313 176.600 -0.072 0.000 0.938 39 K CA -0.325 55.910 56.287 -0.087 0.000 0.796 39 K CB 0.992 33.417 32.500 -0.124 0.000 1.161 39 K HN 0.614 nan 8.250 nan 0.000 0.425 40 D N 3.033 123.407 120.400 -0.043 0.000 2.751 40 D HA -0.195 4.442 4.640 -0.005 0.000 0.233 40 D C 0.636 176.898 176.300 -0.064 0.000 1.149 40 D CA 1.821 55.797 54.000 -0.041 0.000 0.682 40 D CB -1.171 39.610 40.800 -0.031 0.000 1.068 40 D HN 1.096 nan 8.370 nan 0.000 0.429 41 G N -0.407 108.340 108.800 -0.089 0.000 2.162 41 G HA2 -0.378 3.579 3.960 -0.005 0.000 0.260 41 G HA3 -0.378 3.579 3.960 -0.005 0.000 0.260 41 G C 0.275 175.055 174.900 -0.200 0.000 0.976 41 G CA 0.788 45.808 45.100 -0.132 0.000 0.655 41 G HN 0.624 nan 8.290 nan 0.000 0.533 42 K N 0.567 120.863 120.400 -0.175 0.000 2.221 42 K HA 0.484 4.801 4.320 -0.005 0.000 0.258 42 K C -0.066 176.428 176.600 -0.176 0.000 0.944 42 K CA -0.967 55.216 56.287 -0.174 0.000 0.823 42 K CB 0.577 33.029 32.500 -0.080 0.000 1.113 42 K HN 0.222 nan 8.250 nan 0.000 0.431 43 H N 5.057 124.115 119.070 -0.020 0.000 2.803 43 H HA 0.035 4.588 4.556 -0.005 0.000 0.330 43 H C 0.891 176.219 175.328 0.001 0.000 1.057 43 H CA 0.321 56.367 56.048 -0.003 0.000 1.458 43 H CB 0.948 30.737 29.762 0.045 0.000 1.470 43 H HN 0.563 nan 8.280 nan 0.000 0.560 44 L N 3.862 125.150 121.223 0.108 0.000 2.416 44 L HA 0.178 4.515 4.340 -0.005 0.000 0.216 44 L C 1.088 178.083 176.870 0.208 0.000 1.098 44 L CA 0.576 55.466 54.840 0.084 0.000 0.840 44 L CB 0.231 42.211 42.059 -0.131 0.000 0.981 44 L HN 0.486 nan 8.230 nan 0.000 0.462 45 I N -3.490 117.158 120.570 0.130 0.000 3.145 45 I HA 0.404 4.570 4.170 -0.005 0.000 0.313 45 I C -0.837 175.238 176.117 -0.071 0.000 1.122 45 I CA -1.041 60.254 61.300 -0.008 0.000 0.987 45 I CB 1.973 39.893 38.000 -0.134 0.000 1.236 45 I HN -0.261 nan 8.210 nan 0.000 0.453 46 L N 2.032 123.153 121.223 -0.170 0.000 2.334 46 L HA 0.859 5.196 4.340 -0.005 0.000 0.277 46 L C 0.348 177.069 176.870 -0.249 0.000 1.075 46 L CA -0.266 54.356 54.840 -0.364 0.000 0.804 46 L CB 1.185 42.818 42.059 -0.710 0.000 1.174 46 L HN 0.969 nan 8.230 nan 0.000 0.438 47 G N 1.553 110.194 108.800 -0.266 0.000 2.523 47 G HA2 0.504 4.461 3.960 -0.005 0.000 0.291 47 G HA3 0.504 4.461 3.960 -0.005 0.000 0.291 47 G C -1.551 173.081 174.900 -0.446 0.000 1.450 47 G CA -0.627 44.329 45.100 -0.240 0.000 0.790 47 G HN 0.303 nan 8.290 nan 0.000 0.496 48 F N -0.656 119.183 119.950 -0.186 0.000 2.461 48 F HA 0.417 4.941 4.527 -0.006 0.000 0.337 48 F C 0.949 176.798 175.800 0.081 0.000 1.079 48 F CA -0.908 56.889 58.000 -0.338 0.000 1.032 48 F CB 1.751 40.272 39.000 -0.798 0.000 1.327 48 F HN 0.321 nan 8.300 nan 0.000 0.491 49 D N -0.270 120.280 120.400 0.250 0.000 2.369 49 D HA 0.077 4.713 4.640 -0.005 0.000 0.211 49 D C -0.203 176.090 176.300 -0.012 0.000 1.077 49 D CA 0.513 54.665 54.000 0.253 0.000 0.842 49 D CB 0.552 41.471 40.800 0.198 0.000 0.947 49 D HN 0.401 nan 8.370 nan 0.000 0.509 50 S N -1.399 114.127 115.700 -0.290 0.000 2.587 50 S HA 0.533 4.999 4.470 -0.005 0.000 0.269 50 S C 0.721 174.911 174.600 -0.684 0.000 1.154 50 S CA -0.314 57.325 58.200 -0.935 0.000 0.824 50 S CB 1.751 64.653 63.200 -0.496 0.000 1.118 50 S HN -0.110 nan 8.310 nan 0.000 0.462 51 A N 1.686 124.004 122.820 -0.836 0.000 1.883 51 A HA -0.075 4.242 4.320 -0.005 0.000 0.217 51 A C 1.989 179.572 177.584 -0.002 0.000 1.186 51 A CA 2.059 54.033 52.037 -0.106 0.000 0.624 51 A CB -1.057 17.924 19.000 -0.032 0.000 0.822 51 A HN 0.902 nan 8.150 nan 0.000 0.444 52 K N -0.378 119.941 120.400 -0.135 0.000 2.152 52 K HA -0.195 4.122 4.320 -0.005 0.000 0.206 52 K C 1.921 178.395 176.600 -0.210 0.000 1.048 52 K CA 1.643 57.848 56.287 -0.137 0.000 0.933 52 K CB -0.146 32.258 32.500 -0.160 0.000 0.721 52 K HN 0.670 nan 8.250 nan 0.000 0.447 53 E N -0.818 119.185 120.200 -0.329 0.000 2.072 53 E HA -0.196 4.151 4.350 -0.005 0.000 0.191 53 E C 1.813 177.984 176.600 -0.715 0.000 0.985 53 E CA 1.302 57.302 56.400 -0.666 0.000 0.801 53 E CB -0.088 29.055 29.700 -0.927 0.000 0.750 53 E HN 0.405 nan 8.360 nan 0.000 0.452 54 Y N 0.770 120.952 120.300 -0.196 0.000 2.181 54 Y HA -0.183 4.363 4.550 -0.005 0.000 0.288 54 Y C 2.228 178.083 175.900 -0.075 0.000 1.146 54 Y CA 0.923 59.047 58.100 0.040 0.000 1.164 54 Y CB -0.083 38.489 38.460 0.187 0.000 0.982 54 Y HN 0.006 nan 8.280 nan 0.000 0.515 55 L N -0.446 120.810 121.223 0.055 0.000 2.141 55 L HA -0.166 4.171 4.340 -0.005 0.000 0.209 55 L C 1.751 178.562 176.870 -0.098 0.000 1.094 55 L CA 1.433 56.260 54.840 -0.022 0.000 0.763 55 L CB -0.397 41.647 42.059 -0.025 0.000 0.908 55 L HN 0.326 nan 8.230 nan 0.000 0.437 56 E N -0.219 119.875 120.200 -0.176 0.000 2.276 56 E HA -0.052 4.295 4.350 -0.005 0.000 0.193 56 E C 1.804 178.253 176.600 -0.253 0.000 0.983 56 E CA 0.366 56.645 56.400 -0.201 0.000 0.861 56 E CB 0.310 29.884 29.700 -0.211 0.000 0.817 56 E HN 0.450 nan 8.360 nan 0.000 0.485 57 K N 0.077 120.248 120.400 -0.381 0.000 2.157 57 K HA 0.069 4.386 4.320 -0.005 0.000 0.207 57 K C 0.197 176.679 176.600 -0.197 0.000 1.030 57 K CA 0.586 56.639 56.287 -0.390 0.000 0.965 57 K CB 0.493 32.554 32.500 -0.732 0.000 0.877 57 K HN -0.120 nan 8.250 nan 0.000 0.460 58 D N -1.232 119.124 120.400 -0.074 0.000 2.738 58 D HA 0.243 4.879 4.640 -0.005 0.000 0.218 58 D C -0.961 175.471 176.300 0.220 0.000 1.345 58 D CA -0.317 53.731 54.000 0.080 0.000 0.943 58 D CB 1.807 42.695 40.800 0.146 0.000 1.514 58 D HN 0.113 nan 8.370 nan 0.000 0.585 59 A N 3.212 126.066 122.820 0.057 0.000 2.251 59 A HA 0.081 4.398 4.320 -0.005 0.000 0.209 59 A C 0.843 178.500 177.584 0.122 0.000 1.187 59 A CA 0.448 52.560 52.037 0.126 0.000 0.823 59 A CB -0.395 18.601 19.000 -0.007 0.000 0.846 59 A HN 0.647 nan 8.150 nan 0.000 0.486 60 Y N 0.165 120.587 120.300 0.203 0.000 2.436 60 Y HA 0.080 4.627 4.550 -0.006 0.000 0.288 60 Y C -1.432 174.493 175.900 0.041 0.000 1.112 60 Y CA -0.755 57.320 58.100 -0.041 0.000 1.220 60 Y CB -0.770 37.420 38.460 -0.450 0.000 1.073 60 Y HN 0.155 nan 8.280 nan 0.000 0.552 61 P HA -0.019 nan 4.420 nan 0.000 0.260 61 P C 0.834 178.326 177.300 0.320 0.000 1.185 61 P CA 1.987 65.374 63.100 0.478 0.000 0.763 61 P CB 0.286 32.207 31.700 0.369 0.000 0.776 62 G N 2.058 111.027 108.800 0.282 0.000 2.196 62 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.268 62 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.268 62 G C 0.509 175.474 174.900 0.108 0.000 0.975 62 G CA 0.201 45.382 45.100 0.134 0.000 0.648 62 G HN 0.862 nan 8.290 nan 0.000 0.538 63 A N -0.593 122.321 122.820 0.155 0.000 2.272 63 A HA 0.752 5.069 4.320 -0.005 0.000 0.275 63 A C 0.691 178.380 177.584 0.176 0.000 1.096 63 A CA 0.803 52.906 52.037 0.110 0.000 0.822 63 A CB 0.510 19.619 19.000 0.183 0.000 1.088 63 A HN 0.659 nan 8.150 nan 0.000 0.495 64 T N 0.818 115.430 114.554 0.096 0.000 2.780 64 T HA 0.459 4.806 4.350 -0.005 0.000 0.294 64 T C -0.078 174.758 174.700 0.226 0.000 0.949 64 T CA 0.091 62.287 62.100 0.160 0.000 1.074 64 T CB 0.374 69.245 68.868 0.004 0.000 0.910 64 T HN 1.242 nan 8.240 nan 0.000 0.501 65 V N 1.722 121.749 119.914 0.189 0.000 2.680 65 V HA 1.079 5.196 4.120 -0.005 0.000 0.309 65 V C 0.012 176.117 176.094 0.019 0.000 1.052 65 V CA -0.038 62.344 62.300 0.136 0.000 0.908 65 V CB 1.365 33.232 31.823 0.072 0.000 1.001 65 V HN 1.051 nan 8.190 nan 0.000 0.431 66 G N 3.968 112.770 108.800 0.003 0.000 2.356 66 G HA2 0.408 4.364 3.960 -0.005 0.000 0.281 66 G HA3 0.408 4.364 3.960 -0.005 0.000 0.281 66 G C -2.856 171.956 174.900 -0.147 0.000 1.246 66 G CA 0.181 45.180 45.100 -0.167 0.000 0.889 66 G HN 0.470 nan 8.290 nan 0.000 0.486 67 P HA 0.060 nan 4.420 nan 0.000 0.221 67 P C 0.819 177.801 177.300 -0.530 0.000 1.145 67 P CA 1.912 64.708 63.100 -0.506 0.000 0.795 67 P CB -0.039 31.294 31.700 -0.612 0.000 0.775 68 T N -3.213 111.187 114.554 -0.256 0.000 2.809 68 T HA 0.749 5.096 4.350 -0.005 0.000 0.284 68 T C -0.343 174.291 174.700 -0.111 0.000 0.992 68 T CA -1.082 60.931 62.100 -0.145 0.000 0.957 68 T CB 1.808 70.698 68.868 0.037 0.000 0.942 68 T HN 0.018 nan 8.240 nan 0.000 0.439 69 A N 2.700 125.431 122.820 -0.148 0.000 2.327 69 A HA 0.924 5.241 4.320 -0.005 0.000 0.283 69 A C 1.113 178.637 177.584 -0.100 0.000 1.127 69 A CA 0.303 52.267 52.037 -0.122 0.000 0.810 69 A CB -0.352 18.565 19.000 -0.137 0.000 1.066 69 A HN 2.318 nan 8.150 nan 0.000 0.492 70 G N 1.401 110.134 108.800 -0.111 0.000 2.627 70 G HA2 -0.079 3.877 3.960 -0.005 0.000 0.214 70 G HA3 -0.079 3.877 3.960 -0.005 0.000 0.214 70 G C -0.478 174.374 174.900 -0.081 0.000 1.331 70 G CA -0.410 44.622 45.100 -0.113 0.000 0.891 70 G HN 1.001 nan 8.290 nan 0.000 0.539 71 R N -0.710 119.743 120.500 -0.078 0.000 2.368 71 R HA 0.636 4.972 4.340 -0.005 0.000 0.302 71 R C -0.102 176.176 176.300 -0.037 0.000 1.002 71 R CA -0.510 55.558 56.100 -0.052 0.000 0.929 71 R CB 1.210 31.472 30.300 -0.063 0.000 1.073 71 R HN 0.417 nan 8.270 nan 0.000 0.464 72 I N 2.733 123.292 120.570 -0.019 0.000 2.354 72 I HA 0.165 4.331 4.170 -0.005 0.000 0.286 72 I C 0.258 176.365 176.117 -0.016 0.000 1.007 72 I CA -0.748 60.543 61.300 -0.014 0.000 1.167 72 I CB 1.528 39.525 38.000 -0.005 0.000 1.320 72 I HN 0.414 nan 8.210 nan 0.000 0.458 73 K N 6.840 127.228 120.400 -0.020 0.000 2.466 73 K HA -0.106 4.211 4.320 -0.005 0.000 0.278 73 K C 0.030 176.622 176.600 -0.013 0.000 1.048 73 K CA 0.669 56.945 56.287 -0.018 0.000 1.088 73 K CB 0.224 32.712 32.500 -0.020 0.000 0.884 73 K HN 0.620 nan 8.250 nan 0.000 0.478 74 D N 2.961 123.355 120.400 -0.011 0.000 3.070 74 D HA -0.199 4.437 4.640 -0.005 0.000 0.220 74 D C 0.580 176.874 176.300 -0.011 0.000 1.176 74 D CA 1.510 55.505 54.000 -0.009 0.000 0.924 74 D CB -1.377 39.417 40.800 -0.010 0.000 1.124 74 D HN 1.038 nan 8.370 nan 0.000 0.411 75 G N -0.032 108.761 108.800 -0.013 0.000 2.283 75 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.280 75 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.280 75 G C 0.017 174.899 174.900 -0.030 0.000 1.029 75 G CA 0.653 45.739 45.100 -0.023 0.000 0.840 75 G HN 0.512 nan 8.290 nan 0.000 0.505 76 L N 0.578 121.790 121.223 -0.017 0.000 2.313 76 L HA 0.781 5.118 4.340 -0.005 0.000 0.283 76 L C 0.279 177.152 176.870 0.004 0.000 1.013 76 L CA -0.855 53.981 54.840 -0.006 0.000 0.816 76 L CB 1.939 43.995 42.059 -0.005 0.000 1.236 76 L HN 0.551 nan 8.230 nan 0.000 0.419 77 V N 1.284 121.215 119.914 0.028 0.000 2.962 77 V HA 0.640 4.757 4.120 -0.005 0.000 0.313 77 V C -0.795 175.361 176.094 0.102 0.000 1.099 77 V CA -1.000 61.326 62.300 0.044 0.000 0.971 77 V CB 1.984 33.817 31.823 0.018 0.000 1.028 77 V HN 0.683 nan 8.190 nan 0.000 0.430 78 K N 2.771 123.224 120.400 0.089 0.000 2.339 78 K HA 0.698 5.015 4.320 -0.005 0.000 0.264 78 K C -1.364 175.312 176.600 0.127 0.000 0.986 78 K CA -0.484 55.873 56.287 0.116 0.000 0.866 78 K CB 1.717 34.256 32.500 0.065 0.000 1.103 78 K HN 0.730 nan 8.250 nan 0.000 0.441 79 I N 2.686 123.386 120.570 0.217 0.000 2.390 79 I HA 0.073 4.240 4.170 -0.005 0.000 0.283 79 I C -0.215 176.000 176.117 0.163 0.000 1.016 79 I CA -0.423 60.961 61.300 0.139 0.000 1.151 79 I CB 1.657 39.643 38.000 -0.024 0.000 1.293 79 I HN 0.648 nan 8.210 nan 0.000 0.458 80 S N 4.467 120.224 115.700 0.095 0.000 3.706 80 S HA -0.191 4.276 4.470 -0.005 0.000 0.363 80 S C 1.205 175.854 174.600 0.081 0.000 0.999 80 S CA 0.751 58.999 58.200 0.079 0.000 1.143 80 S CB -1.248 61.995 63.200 0.070 0.000 0.902 80 S HN 1.331 nan 8.310 nan 0.000 0.476 81 G N -0.245 108.597 108.800 0.070 0.000 2.184 81 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.264 81 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.264 81 G C -0.123 174.802 174.900 0.042 0.000 0.975 81 G CA 0.930 46.058 45.100 0.047 0.000 0.642 81 G HN 0.691 nan 8.290 nan 0.000 0.536 82 K N 0.495 120.946 120.400 0.085 0.000 2.221 82 K HA 0.423 4.740 4.320 -0.005 0.000 0.258 82 K C -1.113 175.501 176.600 0.023 0.000 0.944 82 K CA -0.878 55.418 56.287 0.015 0.000 0.823 82 K CB 0.923 33.432 32.500 0.015 0.000 1.113 82 K HN 0.029 nan 8.250 nan 0.000 0.431 83 D N 1.884 122.209 120.400 -0.125 0.000 2.264 83 D HA 0.194 4.831 4.640 -0.005 0.000 0.250 83 D C -1.030 175.106 176.300 -0.274 0.000 1.113 83 D CA 0.357 54.302 54.000 -0.091 0.000 0.871 83 D CB 0.481 41.227 40.800 -0.089 0.000 1.167 83 D HN 0.247 nan 8.370 nan 0.000 0.447 84 Y N 1.060 121.334 120.300 -0.043 0.000 2.442 84 Y HA 0.462 5.012 4.550 -0.000 0.000 0.344 84 Y C 0.009 175.859 175.900 -0.083 0.000 0.976 84 Y CA -0.905 57.158 58.100 -0.062 0.000 1.040 84 Y CB 1.420 39.831 38.460 -0.081 0.000 1.228 84 Y HN 0.157 nan 8.280 nan 0.000 0.451 85 I N 4.764 125.367 120.570 0.055 0.000 2.339 85 I HA 0.361 4.528 4.170 -0.005 0.000 0.290 85 I C -0.578 175.520 176.117 -0.031 0.000 0.994 85 I CA -0.301 60.998 61.300 -0.001 0.000 1.191 85 I CB 0.736 38.727 38.000 -0.016 0.000 1.343 85 I HN 0.358 nan 8.210 nan 0.000 0.458 86 L N 4.618 125.785 121.223 -0.093 0.000 2.448 86 L HA 0.397 4.733 4.340 -0.005 0.000 0.258 86 L C 0.830 177.665 176.870 -0.058 0.000 1.104 86 L CA -0.860 53.882 54.840 -0.163 0.000 0.800 86 L CB 0.336 42.187 42.059 -0.347 0.000 1.241 86 L HN 0.597 nan 8.230 nan 0.000 0.472 87 N N 1.121 119.811 118.700 -0.017 0.000 2.412 87 N HA -0.039 4.697 4.740 -0.005 0.000 0.258 87 N C -1.050 174.485 175.510 0.040 0.000 1.236 87 N CA 0.160 53.233 53.050 0.038 0.000 0.882 87 N CB 0.559 39.100 38.487 0.089 0.000 1.066 87 N HN 0.524 nan 8.380 nan 0.000 0.465 88 Q N 2.283 122.103 119.800 0.034 0.000 2.372 88 Q HA 0.187 4.524 4.340 -0.005 0.000 0.259 88 Q C 0.168 176.195 176.000 0.045 0.000 0.993 88 Q CA -0.662 55.161 55.803 0.033 0.000 0.854 88 Q CB 0.887 29.636 28.738 0.019 0.000 1.231 88 Q HN 0.642 nan 8.270 nan 0.000 0.462 89 N N 1.483 120.218 118.700 0.058 0.000 2.171 89 N HA -0.015 4.721 4.740 -0.005 0.000 0.212 89 N C -0.393 175.155 175.510 0.064 0.000 1.184 89 N CA -0.038 53.053 53.050 0.069 0.000 0.888 89 N CB 0.878 39.425 38.487 0.100 0.000 1.038 89 N HN 0.497 nan 8.380 nan 0.000 0.517 90 E N 0.825 121.054 120.200 0.049 0.000 2.675 90 E HA 0.408 4.755 4.350 -0.005 0.000 0.236 90 E C 0.244 176.860 176.600 0.026 0.000 1.059 90 E CA -0.185 56.240 56.400 0.041 0.000 0.775 90 E CB 0.166 29.887 29.700 0.035 0.000 1.356 90 E HN 0.290 nan 8.360 nan 0.000 0.403 91 G N 4.807 113.623 108.800 0.026 0.000 2.583 91 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.292 91 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.292 91 G C -1.593 173.316 174.900 0.016 0.000 1.203 91 G CA 0.134 45.245 45.100 0.019 0.000 0.987 91 G HN 0.539 nan 8.290 nan 0.000 0.554 92 P HA 0.204 nan 4.420 nan 0.000 0.249 92 P C 0.492 177.795 177.300 0.005 0.000 1.229 92 P CA 0.649 63.752 63.100 0.006 0.000 0.788 92 P CB 0.353 32.053 31.700 0.002 0.000 1.072 93 Q N -0.167 119.637 119.800 0.007 0.000 2.230 93 Q HA 0.379 4.715 4.340 -0.005 0.000 0.248 93 Q C -0.178 175.832 176.000 0.017 0.000 0.915 93 Q CA 0.248 56.053 55.803 0.005 0.000 0.900 93 Q CB 0.716 29.453 28.738 -0.002 0.000 1.229 93 Q HN -0.169 nan 8.270 nan 0.000 0.439 94 T N 2.790 117.354 114.554 0.016 0.000 2.738 94 T HA 0.460 4.807 4.350 -0.005 0.000 0.298 94 T C -1.071 173.652 174.700 0.038 0.000 0.962 94 T CA -0.441 61.682 62.100 0.038 0.000 0.972 94 T CB 0.032 68.919 68.868 0.031 0.000 0.928 94 T HN 0.314 nan 8.240 nan 0.000 0.474 95 L N 4.624 125.876 121.223 0.049 0.000 2.322 95 L HA 0.538 4.875 4.340 -0.005 0.000 0.281 95 L C 0.078 176.969 176.870 0.036 0.000 1.014 95 L CA -0.122 54.727 54.840 0.016 0.000 0.815 95 L CB 0.845 42.913 42.059 0.014 0.000 1.247 95 L HN 0.514 nan 8.230 nan 0.000 0.421 96 N N 4.343 123.028 118.700 -0.025 0.000 2.707 96 N HA -0.216 4.521 4.740 -0.005 0.000 0.253 96 N C 0.926 176.480 175.510 0.074 0.000 0.998 96 N CA 1.372 54.403 53.050 -0.031 0.000 0.751 96 N CB -1.246 37.148 38.487 -0.156 0.000 0.920 96 N HN 1.289 nan 8.380 nan 0.000 0.539 97 G N -2.138 106.730 108.800 0.113 0.000 2.148 97 G HA2 0.124 4.080 3.960 -0.005 0.000 0.254 97 G HA3 0.124 4.080 3.960 -0.005 0.000 0.254 97 G C 0.711 175.768 174.900 0.261 0.000 0.981 97 G CA 0.841 46.052 45.100 0.186 0.000 0.670 97 G HN 1.715 nan 8.290 nan 0.000 0.528 98 G N -0.839 108.090 108.800 0.215 0.000 2.655 98 G HA2 0.371 4.328 3.960 -0.005 0.000 0.680 98 G HA3 0.371 4.328 3.960 -0.005 0.000 0.680 98 G C -0.087 174.934 174.900 0.201 0.000 1.302 98 G CA 0.519 45.737 45.100 0.198 0.000 0.872 98 G HN 1.943 nan 8.290 nan 0.000 0.540 99 E N 0.369 120.662 120.200 0.155 0.000 2.408 99 E HA 0.434 4.781 4.350 -0.005 0.000 0.259 99 E C 0.067 176.742 176.600 0.125 0.000 1.110 99 E CA 0.296 56.780 56.400 0.140 0.000 0.929 99 E CB 0.490 30.244 29.700 0.090 0.000 0.971 99 E HN 0.605 nan 8.360 nan 0.000 0.438 100 E N -0.076 120.175 120.200 0.085 0.000 2.238 100 E HA -0.211 4.135 4.350 -0.005 0.000 0.219 100 E C -0.473 176.136 176.600 0.015 0.000 1.275 100 E CA 0.881 57.279 56.400 -0.003 0.000 0.714 100 E CB -1.548 28.156 29.700 0.007 0.000 1.154 100 E HN 0.537 nan 8.360 nan 0.000 0.363 101 S N -0.516 115.248 115.700 0.107 0.000 2.598 101 S HA 0.375 4.842 4.470 -0.005 0.000 0.267 101 S C 1.964 176.639 174.600 0.126 0.000 1.189 101 S CA -0.005 58.305 58.200 0.184 0.000 1.010 101 S CB 0.545 63.941 63.200 0.327 0.000 1.084 101 S HN 0.437 nan 8.310 nan 0.000 0.541 102 I N 0.881 121.591 120.570 0.234 0.000 2.657 102 I HA -0.148 4.019 4.170 -0.005 0.000 0.261 102 I C 1.829 178.196 176.117 0.416 0.000 1.212 102 I CA 1.758 63.222 61.300 0.274 0.000 1.453 102 I CB -0.770 37.423 38.000 0.322 0.000 1.092 102 I HN 0.706 nan 8.210 nan 0.000 0.452 103 H N 1.185 120.397 119.070 0.236 0.000 2.555 103 H HA 0.056 4.608 4.556 -0.006 0.000 0.269 103 H C 1.678 177.074 175.328 0.113 0.000 0.988 103 H CA 1.220 57.376 56.048 0.180 0.000 1.178 103 H CB -0.815 29.045 29.762 0.163 0.000 1.373 103 H HN 0.560 nan 8.280 nan 0.000 0.588 104 T N -2.185 112.161 114.554 -0.348 0.000 3.054 104 T HA 0.201 4.548 4.350 -0.005 0.000 0.255 104 T C 0.528 175.200 174.700 -0.047 0.000 1.035 104 T CA -0.649 61.291 62.100 -0.267 0.000 0.941 104 T CB 0.597 69.236 68.868 -0.383 0.000 1.026 104 T HN -0.026 nan 8.240 nan 0.000 0.533 105 K N 1.303 121.746 120.400 0.072 0.000 2.095 105 K HA 0.520 4.837 4.320 -0.005 0.000 0.252 105 K C -0.429 176.324 176.600 0.256 0.000 0.977 105 K CA -0.828 55.519 56.287 0.100 0.000 0.900 105 K CB 1.667 34.165 32.500 -0.002 0.000 1.060 105 K HN 0.235 nan 8.250 nan 0.000 0.449 106 L N 2.217 123.556 121.223 0.192 0.000 2.278 106 L HA 0.222 4.559 4.340 -0.005 0.000 0.287 106 L C -0.565 176.510 176.870 0.342 0.000 1.072 106 L CA -0.654 54.351 54.840 0.274 0.000 0.819 106 L CB 0.239 42.408 42.059 0.185 0.000 1.176 106 L HN 0.337 nan 8.230 nan 0.000 0.435 107 W N 2.103 123.495 121.300 0.154 0.000 2.448 107 W HA 0.409 5.066 4.660 -0.005 0.000 0.339 107 W C 0.742 177.448 176.519 0.311 0.000 1.124 107 W CA -0.793 56.682 57.345 0.217 0.000 1.262 107 W CB 1.043 30.670 29.460 0.280 0.000 1.251 107 W HN 0.413 nan 8.180 nan 0.000 0.597 108 T N -0.041 114.776 114.554 0.438 0.000 2.849 108 T HA 0.649 4.996 4.350 -0.005 0.000 0.284 108 T C -0.890 174.057 174.700 0.412 0.000 1.004 108 T CA -0.222 62.064 62.100 0.309 0.000 1.021 108 T CB 0.991 69.934 68.868 0.124 0.000 1.013 108 T HN 0.458 nan 8.240 nan 0.000 0.527 109 Y N -2.259 118.100 120.300 0.098 0.000 2.656 109 Y HA 0.787 5.333 4.550 -0.006 0.000 0.334 109 Y C -1.295 174.542 175.900 -0.104 0.000 1.179 109 Y CA -1.319 56.730 58.100 -0.085 0.000 1.050 109 Y CB 1.325 39.559 38.460 -0.376 0.000 1.308 109 Y HN 0.755 nan 8.280 nan 0.000 0.456 110 E N 1.214 121.404 120.200 -0.016 0.000 2.331 110 E HA 0.585 4.932 4.350 -0.005 0.000 0.275 110 E C -1.784 174.819 176.600 0.005 0.000 0.895 110 E CA -1.174 55.197 56.400 -0.048 0.000 0.753 110 E CB 3.396 33.063 29.700 -0.054 0.000 1.216 110 E HN 0.519 nan 8.360 nan 0.000 0.434 111 V N 1.919 121.851 119.914 0.030 0.000 2.483 111 V HA 0.428 4.544 4.120 -0.005 0.000 0.295 111 V C -0.289 175.807 176.094 0.003 0.000 1.035 111 V CA -0.334 61.977 62.300 0.018 0.000 0.896 111 V CB 1.843 33.705 31.823 0.065 0.000 0.986 111 V HN 0.690 nan 8.190 nan 0.000 0.447 112 T N 3.101 117.653 114.554 -0.004 0.000 2.847 112 T HA 0.264 4.611 4.350 -0.005 0.000 0.291 112 T C -0.800 173.905 174.700 0.009 0.000 0.998 112 T CA -0.391 61.709 62.100 -0.000 0.000 0.967 112 T CB 1.083 69.947 68.868 -0.006 0.000 0.954 112 T HN 0.721 nan 8.240 nan 0.000 0.441 113 D N 3.224 123.632 120.400 0.013 0.000 2.313 113 D HA 0.252 4.889 4.640 -0.005 0.000 0.239 113 D C 0.315 176.622 176.300 0.011 0.000 1.142 113 D CA -0.534 53.477 54.000 0.018 0.000 0.847 113 D CB 0.765 41.578 40.800 0.022 0.000 1.082 113 D HN 0.434 nan 8.370 nan 0.000 0.480 114 L N 3.320 124.550 121.223 0.011 0.000 2.965 114 L HA 0.345 4.682 4.340 -0.005 0.000 0.254 114 L C 1.744 178.616 176.870 0.003 0.000 1.220 114 L CA -0.111 54.731 54.840 0.003 0.000 1.023 114 L CB 0.070 42.127 42.059 -0.002 0.000 1.355 114 L HN 0.711 nan 8.230 nan 0.000 0.545 115 G N 1.326 110.131 108.800 0.008 0.000 5.306 115 G HA2 -0.453 3.503 3.960 -0.005 0.000 0.318 115 G HA3 -0.453 3.503 3.960 -0.005 0.000 0.318 115 G C 1.023 175.925 174.900 0.002 0.000 1.413 115 G CA 0.547 45.651 45.100 0.006 0.000 0.981 115 G HN 0.383 nan 8.290 nan 0.000 0.788 116 A N 1.156 123.971 122.820 -0.008 0.000 2.208 116 A HA 0.539 4.856 4.320 -0.005 0.000 0.209 116 A C 0.913 178.479 177.584 -0.030 0.000 1.161 116 A CA 2.049 54.073 52.037 -0.021 0.000 0.782 116 A CB -0.101 18.883 19.000 -0.027 0.000 0.816 116 A HN 0.930 nan 8.150 nan 0.000 0.477 117 E N -0.616 119.578 120.200 -0.010 0.000 2.314 117 E HA 0.550 4.896 4.350 -0.005 0.000 0.272 117 E C -1.970 174.648 176.600 0.030 0.000 0.884 117 E CA -0.546 55.855 56.400 0.002 0.000 0.753 117 E CB 2.243 31.940 29.700 -0.006 0.000 1.213 117 E HN -0.064 nan 8.360 nan 0.000 0.432 118 V N 3.861 123.815 119.914 0.067 0.000 2.487 118 V HA 0.328 4.445 4.120 -0.005 0.000 0.298 118 V C -0.668 175.466 176.094 0.067 0.000 1.028 118 V CA -0.660 61.682 62.300 0.070 0.000 0.860 118 V CB 1.754 33.637 31.823 0.100 0.000 0.991 118 V HN 0.720 nan 8.190 nan 0.000 0.427 119 Q N 2.893 122.707 119.800 0.024 0.000 2.312 119 Q HA 0.718 5.055 4.340 -0.005 0.000 0.263 119 Q C -1.317 174.644 176.000 -0.066 0.000 0.995 119 Q CA -0.708 55.091 55.803 -0.007 0.000 0.853 119 Q CB 2.858 31.588 28.738 -0.013 0.000 1.300 119 Q HN 0.573 nan 8.270 nan 0.000 0.448 120 V N 2.621 122.447 119.914 -0.146 0.000 2.349 120 V HA 0.321 4.438 4.120 -0.005 0.000 0.284 120 V C -0.535 175.326 176.094 -0.389 0.000 1.014 120 V CA -0.737 61.368 62.300 -0.325 0.000 0.826 120 V CB 1.303 32.842 31.823 -0.472 0.000 1.009 120 V HN 0.594 nan 8.190 nan 0.000 0.431 121 K N 4.868 125.073 120.400 -0.325 0.000 2.281 121 K HA 0.585 4.902 4.320 -0.005 0.000 0.272 121 K C -1.341 175.134 176.600 -0.208 0.000 1.048 121 K CA -0.413 55.768 56.287 -0.178 0.000 0.898 121 K CB 0.689 33.163 32.500 -0.044 0.000 1.128 121 K HN 0.461 nan 8.250 nan 0.000 0.460 122 F N 1.599 121.628 119.950 0.132 0.000 2.422 122 F HA 0.342 4.866 4.527 -0.006 0.000 0.333 122 F C 0.321 176.412 175.800 0.485 0.000 1.095 122 F CA -0.351 57.822 58.000 0.289 0.000 1.038 122 F CB 2.061 41.099 39.000 0.064 0.000 1.156 122 F HN 0.356 nan 8.300 nan 0.000 0.483 123 S N 3.325 119.447 115.700 0.703 0.000 2.548 123 S HA 0.843 5.310 4.470 -0.005 0.000 0.286 123 S C -1.584 173.119 174.600 0.171 0.000 1.098 123 S CA -0.643 57.828 58.200 0.452 0.000 0.930 123 S CB 2.237 65.564 63.200 0.212 0.000 1.070 123 S HN 0.498 nan 8.310 nan 0.000 0.480 124 L N 1.783 122.910 121.223 -0.160 0.000 2.653 124 L HA 0.670 5.007 4.340 -0.005 0.000 0.257 124 L C -1.887 174.794 176.870 -0.315 0.000 0.969 124 L CA -0.427 54.124 54.840 -0.482 0.000 0.869 124 L CB 1.830 43.054 42.059 -1.391 0.000 1.439 124 L HN 0.493 nan 8.230 nan 0.000 0.414 125 V N 2.320 122.085 119.914 -0.248 0.000 2.417 125 V HA 0.540 4.657 4.120 -0.005 0.000 0.291 125 V C -0.066 175.930 176.094 -0.162 0.000 1.024 125 V CA -0.461 61.741 62.300 -0.164 0.000 0.861 125 V CB 1.666 33.426 31.823 -0.105 0.000 0.985 125 V HN 0.769 nan 8.190 nan 0.000 0.436 126 S N 4.988 120.608 115.700 -0.133 0.000 2.399 126 S HA 0.333 4.799 4.470 -0.005 0.000 0.301 126 S C 0.231 174.796 174.600 -0.058 0.000 1.093 126 S CA -0.739 57.404 58.200 -0.096 0.000 1.077 126 S CB -0.355 62.794 63.200 -0.084 0.000 0.980 126 S HN 0.814 nan 8.310 nan 0.000 0.494 127 N N 3.425 122.101 118.700 -0.041 0.000 2.344 127 N HA 0.049 4.786 4.740 -0.005 0.000 0.236 127 N C -0.321 175.190 175.510 0.003 0.000 1.279 127 N CA -0.006 53.032 53.050 -0.020 0.000 0.882 127 N CB 0.254 38.734 38.487 -0.012 0.000 1.110 127 N HN 0.657 nan 8.380 nan 0.000 0.436 128 D N -0.441 119.962 120.400 0.006 0.000 2.458 128 D HA 0.265 4.902 4.640 -0.005 0.000 0.243 128 D C 1.181 177.506 176.300 0.041 0.000 1.146 128 D CA 1.365 55.378 54.000 0.022 0.000 0.877 128 D CB 0.079 40.888 40.800 0.015 0.000 1.176 128 D HN 0.673 nan 8.370 nan 0.000 0.461 129 G N 2.554 111.393 108.800 0.065 0.000 2.199 129 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.254 129 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.254 129 G C 0.594 175.553 174.900 0.098 0.000 0.982 129 G CA 0.368 45.516 45.100 0.079 0.000 0.632 129 G HN 0.706 nan 8.290 nan 0.000 0.529 130 T N 1.832 116.449 114.554 0.105 0.000 2.792 130 T HA 0.336 4.683 4.350 -0.005 0.000 0.286 130 T C 1.075 175.902 174.700 0.212 0.000 0.970 130 T CA 0.975 63.143 62.100 0.113 0.000 1.187 130 T CB 0.209 69.118 68.868 0.069 0.000 0.915 130 T HN 0.574 nan 8.240 nan 0.000 0.529 131 N N 2.112 120.913 118.700 0.168 0.000 2.713 131 N HA -0.239 4.498 4.740 -0.005 0.000 0.251 131 N C 1.130 176.718 175.510 0.130 0.000 1.117 131 N CA 1.856 55.025 53.050 0.198 0.000 0.770 131 N CB -1.373 37.295 38.487 0.301 0.000 1.137 131 N HN 1.146 nan 8.380 nan 0.000 0.566 132 G N -2.688 106.166 108.800 0.089 0.000 2.195 132 G HA2 -0.353 3.604 3.960 -0.005 0.000 0.246 132 G HA3 -0.353 3.604 3.960 -0.005 0.000 0.246 132 G C -0.092 174.767 174.900 -0.069 0.000 0.984 132 G CA 0.219 45.315 45.100 -0.006 0.000 0.633 132 G HN 0.420 nan 8.290 nan 0.000 0.525 133 Y N 1.894 122.198 120.300 0.007 0.000 2.402 133 Y HA 0.460 5.008 4.550 -0.004 0.000 0.333 133 Y C -1.717 174.138 175.900 -0.075 0.000 1.076 133 Y CA -1.928 56.143 58.100 -0.049 0.000 1.299 133 Y CB 0.822 39.273 38.460 -0.014 0.000 1.197 133 Y HN -0.003 nan 8.280 nan 0.000 0.517 134 P HA 0.212 nan 4.420 nan 0.000 0.271 134 P C 0.155 177.454 177.300 -0.001 0.000 1.218 134 P CA 0.214 63.279 63.100 -0.059 0.000 0.780 134 P CB 1.153 32.733 31.700 -0.201 0.000 0.901 135 G N 1.393 110.193 108.800 -0.000 0.000 2.772 135 G HA2 0.441 4.398 3.960 -0.005 0.000 0.284 135 G HA3 0.441 4.398 3.960 -0.005 0.000 0.284 135 G C -1.156 173.734 174.900 -0.017 0.000 1.217 135 G CA -0.773 44.319 45.100 -0.014 0.000 0.831 135 G HN 0.551 nan 8.290 nan 0.000 0.523 136 K N -0.647 119.738 120.400 -0.024 0.000 2.219 136 K HA 0.575 4.892 4.320 -0.005 0.000 0.258 136 K C -0.731 175.829 176.600 -0.066 0.000 1.008 136 K CA -0.175 56.089 56.287 -0.037 0.000 0.928 136 K CB 1.184 33.661 32.500 -0.037 0.000 0.983 136 K HN 0.302 nan 8.250 nan 0.000 0.484 137 I N 1.982 122.499 120.570 -0.089 0.000 2.410 137 I HA 0.145 4.312 4.170 -0.005 0.000 0.286 137 I C -0.560 175.470 176.117 -0.145 0.000 1.009 137 I CA -0.767 60.443 61.300 -0.149 0.000 1.111 137 I CB 1.821 39.705 38.000 -0.194 0.000 1.262 137 I HN 0.648 nan 8.210 nan 0.000 0.443 138 E N 7.772 127.892 120.200 -0.134 0.000 2.152 138 E HA 0.489 4.835 4.350 -0.005 0.000 0.285 138 E C -0.824 175.721 176.600 -0.092 0.000 1.043 138 E CA -0.267 56.076 56.400 -0.095 0.000 0.839 138 E CB 1.331 30.997 29.700 -0.058 0.000 1.069 138 E HN 0.486 nan 8.360 nan 0.000 0.399 139 M N 1.662 121.234 119.600 -0.047 0.000 2.602 139 M HA 0.392 4.869 4.480 -0.005 0.000 0.312 139 M C -0.362 176.068 176.300 0.216 0.000 1.181 139 M CA -0.814 54.526 55.300 0.067 0.000 0.910 139 M CB 2.307 35.009 32.600 0.170 0.000 1.723 139 M HN 0.453 nan 8.290 nan 0.000 0.459 140 S N 0.831 116.707 115.700 0.295 0.000 2.540 140 S HA 0.819 5.286 4.470 -0.005 0.000 0.275 140 S C -1.398 173.371 174.600 0.281 0.000 1.123 140 S CA -0.770 57.634 58.200 0.340 0.000 0.907 140 S CB 1.860 65.184 63.200 0.206 0.000 1.081 140 S HN 0.469 nan 8.310 nan 0.000 0.476 141 V N 2.588 122.643 119.914 0.234 0.000 2.483 141 V HA 0.566 4.683 4.120 -0.005 0.000 0.297 141 V C -0.405 175.642 176.094 -0.077 0.000 1.027 141 V CA -0.418 61.837 62.300 -0.075 0.000 0.855 141 V CB 1.852 33.513 31.823 -0.270 0.000 0.995 141 V HN 1.041 nan 8.190 nan 0.000 0.424 142 T N 4.661 119.093 114.554 -0.203 0.000 2.758 142 T HA 0.486 4.833 4.350 -0.005 0.000 0.285 142 T C -0.503 174.030 174.700 -0.277 0.000 0.981 142 T CA -0.359 61.658 62.100 -0.138 0.000 0.965 142 T CB 0.235 69.095 68.868 -0.014 0.000 0.927 142 T HN 0.571 nan 8.240 nan 0.000 0.448 143 H N 2.004 120.999 119.070 -0.125 0.000 2.457 143 H HA 0.616 5.169 4.556 -0.005 0.000 0.335 143 H C 0.092 175.346 175.328 -0.123 0.000 1.115 143 H CA -0.427 55.530 56.048 -0.152 0.000 1.219 143 H CB 1.724 31.034 29.762 -0.753 0.000 1.471 143 H HN 0.720 nan 8.280 nan 0.000 0.491 144 S N 2.770 118.610 115.700 0.234 0.000 2.569 144 S HA 0.641 5.108 4.470 -0.005 0.000 0.280 144 S C -1.310 173.555 174.600 0.442 0.000 1.111 144 S CA -0.850 57.484 58.200 0.223 0.000 0.887 144 S CB 2.481 65.752 63.200 0.118 0.000 1.095 144 S HN 0.357 nan 8.310 nan 0.000 0.476 145 F N 1.939 121.987 119.950 0.164 0.000 2.591 145 F HA 0.683 5.206 4.527 -0.006 0.000 0.309 145 F C -1.478 174.390 175.800 0.113 0.000 1.098 145 F CA -0.850 57.250 58.000 0.167 0.000 0.937 145 F CB 1.981 41.058 39.000 0.130 0.000 1.250 145 F HN 0.973 nan 8.300 nan 0.000 0.447 146 D N 1.758 121.907 120.400 -0.420 0.000 2.614 146 D HA 0.269 4.906 4.640 -0.005 0.000 0.264 146 D C -0.085 175.922 176.300 -0.489 0.000 1.092 146 D CA -0.515 53.291 54.000 -0.323 0.000 1.071 146 D CB 0.715 41.430 40.800 -0.142 0.000 1.443 146 D HN 0.302 nan 8.370 nan 0.000 0.528 147 D N -0.775 119.480 120.400 -0.242 0.000 2.351 147 D HA -0.065 4.572 4.640 -0.005 0.000 0.216 147 D C 0.219 176.429 176.300 -0.150 0.000 0.968 147 D CA 0.804 54.699 54.000 -0.175 0.000 0.899 147 D CB 0.008 40.758 40.800 -0.083 0.000 0.907 147 D HN 0.395 nan 8.370 nan 0.000 0.514 148 D N 0.349 120.655 120.400 -0.157 0.000 2.340 148 D HA -0.005 4.632 4.640 -0.005 0.000 0.217 148 D C 0.023 176.269 176.300 -0.089 0.000 1.081 148 D CA -0.062 53.886 54.000 -0.086 0.000 0.842 148 D CB 0.226 41.000 40.800 -0.043 0.000 0.934 148 D HN 0.020 nan 8.370 nan 0.000 0.511 149 N N 1.281 119.856 118.700 -0.209 0.000 2.780 149 N HA -0.161 4.576 4.740 -0.005 0.000 0.248 149 N C -0.563 175.096 175.510 0.248 0.000 1.102 149 N CA 0.723 53.759 53.050 -0.024 0.000 0.697 149 N CB -1.203 37.367 38.487 0.138 0.000 1.028 149 N HN 0.386 nan 8.380 nan 0.000 0.554 150 K N 0.012 120.474 120.400 0.103 0.000 2.274 150 K HA 0.308 4.625 4.320 -0.005 0.000 0.262 150 K C -0.354 176.541 176.600 0.492 0.000 0.961 150 K CA -0.659 55.800 56.287 0.286 0.000 0.833 150 K CB 1.315 33.878 32.500 0.105 0.000 1.102 150 K HN 0.158 nan 8.250 nan 0.000 0.436 151 W N 5.766 127.293 121.300 0.379 0.000 2.329 151 W HA 0.341 4.998 4.660 -0.005 0.000 0.312 151 W C -0.929 175.746 176.519 0.261 0.000 1.054 151 W CA -1.156 56.368 57.345 0.299 0.000 1.245 151 W CB 0.547 29.942 29.460 -0.109 0.000 1.255 151 W HN 0.408 nan 8.180 nan 0.000 0.436 152 K N 6.777 127.292 120.400 0.192 0.000 2.259 152 K HA 0.662 4.978 4.320 -0.005 0.000 0.252 152 K C -1.252 175.285 176.600 -0.105 0.000 0.936 152 K CA -0.679 55.569 56.287 -0.065 0.000 0.810 152 K CB 1.240 33.742 32.500 0.004 0.000 1.143 152 K HN 0.548 nan 8.250 nan 0.000 0.427 153 I N 3.164 123.593 120.570 -0.236 0.000 2.389 153 I HA 0.259 4.426 4.170 -0.005 0.000 0.288 153 I C -0.931 175.039 176.117 -0.246 0.000 0.999 153 I CA -0.973 60.118 61.300 -0.349 0.000 1.129 153 I CB 1.472 39.227 38.000 -0.408 0.000 1.288 153 I HN 0.632 nan 8.210 nan 0.000 0.444 154 H N 6.050 124.886 119.070 -0.390 0.000 2.589 154 H HA 0.511 5.064 4.556 -0.005 0.000 0.335 154 H C -1.746 173.445 175.328 -0.229 0.000 1.019 154 H CA -0.550 55.383 56.048 -0.192 0.000 1.213 154 H CB 0.904 30.608 29.762 -0.096 0.000 1.472 154 H HN 0.359 nan 8.280 nan 0.000 0.508 155 Y N 2.683 122.725 120.300 -0.429 0.000 2.361 155 Y HA 0.425 4.972 4.550 -0.005 0.000 0.332 155 Y C 0.140 175.922 175.900 -0.196 0.000 1.101 155 Y CA -0.553 57.465 58.100 -0.136 0.000 1.137 155 Y CB 1.545 40.131 38.460 0.210 0.000 1.207 155 Y HN 0.590 nan 8.280 nan 0.000 0.463 156 E N 1.451 121.752 120.200 0.168 0.000 2.331 156 E HA 0.843 5.190 4.350 -0.005 0.000 0.275 156 E C -1.501 175.197 176.600 0.164 0.000 0.895 156 E CA -1.112 55.384 56.400 0.160 0.000 0.753 156 E CB 2.445 32.193 29.700 0.080 0.000 1.216 156 E HN 0.654 nan 8.360 nan 0.000 0.434 157 A N 2.800 125.671 122.820 0.086 0.000 2.589 157 A HA 0.737 5.054 4.320 -0.005 0.000 0.296 157 A C -1.557 175.934 177.584 -0.155 0.000 1.062 157 A CA -0.518 51.402 52.037 -0.195 0.000 0.686 157 A CB 1.163 19.635 19.000 -0.879 0.000 1.282 157 A HN 0.511 nan 8.150 nan 0.000 0.404 158 I N 1.099 121.559 120.570 -0.183 0.000 2.607 158 I HA 0.486 4.653 4.170 -0.005 0.000 0.290 158 I C -0.187 175.843 176.117 -0.146 0.000 1.129 158 I CA -0.485 60.743 61.300 -0.120 0.000 1.042 158 I CB 2.326 40.292 38.000 -0.056 0.000 1.242 158 I HN 0.620 nan 8.210 nan 0.000 0.421 159 S N 2.812 118.441 115.700 -0.119 0.000 2.532 159 S HA 0.344 4.810 4.470 -0.005 0.000 0.301 159 S C 0.166 174.732 174.600 -0.056 0.000 1.083 159 S CA -0.475 57.665 58.200 -0.100 0.000 1.025 159 S CB 1.650 64.786 63.200 -0.107 0.000 1.056 159 S HN 0.587 nan 8.310 nan 0.000 0.494 160 D N 2.160 122.532 120.400 -0.045 0.000 2.277 160 D HA 0.193 4.829 4.640 -0.005 0.000 0.208 160 D C -0.002 176.287 176.300 -0.018 0.000 0.962 160 D CA 1.157 55.141 54.000 -0.027 0.000 0.865 160 D CB 0.272 41.059 40.800 -0.021 0.000 0.939 160 D HN 0.462 nan 8.370 nan 0.000 0.510 161 K N 0.331 120.717 120.400 -0.024 0.000 2.443 161 K HA 0.250 4.567 4.320 -0.005 0.000 0.251 161 K C -1.145 175.439 176.600 -0.027 0.000 0.972 161 K CA -0.904 55.372 56.287 -0.018 0.000 0.833 161 K CB 1.903 34.393 32.500 -0.017 0.000 1.317 161 K HN -0.243 nan 8.250 nan 0.000 0.441 162 D N 1.360 121.748 120.400 -0.019 0.000 2.458 162 D HA 0.092 4.728 4.640 -0.005 0.000 0.243 162 D C 0.074 176.339 176.300 -0.059 0.000 1.146 162 D CA 0.864 54.852 54.000 -0.020 0.000 0.877 162 D CB 1.245 42.046 40.800 0.001 0.000 1.176 162 D HN 0.397 nan 8.370 nan 0.000 0.461 163 T N -0.001 114.531 114.554 -0.036 0.000 2.587 163 T HA 0.596 4.943 4.350 -0.005 0.000 0.282 163 T C -1.479 173.238 174.700 0.028 0.000 1.018 163 T CA -0.451 61.624 62.100 -0.042 0.000 1.120 163 T CB 0.646 69.511 68.868 -0.005 0.000 1.538 163 T HN 0.147 nan 8.240 nan 0.000 0.480 164 V N 0.201 120.180 119.914 0.108 0.000 2.789 164 V HA 0.953 5.070 4.120 -0.005 0.000 0.311 164 V C -1.489 174.738 176.094 0.222 0.000 1.073 164 V CA -0.869 61.516 62.300 0.142 0.000 0.921 164 V CB 1.624 33.519 31.823 0.121 0.000 1.009 164 V HN 0.760 nan 8.190 nan 0.000 0.426 165 F N 3.117 123.025 119.950 -0.070 0.000 2.605 165 F HA 0.762 5.285 4.527 -0.006 0.000 0.320 165 F C -0.483 175.171 175.800 -0.243 0.000 1.159 165 F CA -0.348 57.513 58.000 -0.232 0.000 0.999 165 F CB 2.222 40.996 39.000 -0.376 0.000 1.258 165 F HN 0.791 nan 8.300 nan 0.000 0.464 166 N N 5.819 124.117 118.700 -0.672 0.000 3.091 166 N HA 0.237 4.973 4.740 -0.005 0.000 0.185 166 N C -3.287 171.919 175.510 -0.508 0.000 1.398 166 N CA -0.927 51.876 53.050 -0.412 0.000 0.938 166 N CB 1.300 39.689 38.487 -0.164 0.000 1.605 166 N HN 0.134 nan 8.380 nan 0.000 0.597 167 P HA 0.418 nan 4.420 nan 0.000 0.279 167 P C -0.386 176.630 177.300 -0.474 0.000 1.276 167 P CA -0.128 62.611 63.100 -0.602 0.000 0.801 167 P CB 1.827 33.089 31.700 -0.730 0.000 1.127 168 T N -1.965 112.427 114.554 -0.270 0.000 2.731 168 T HA 0.639 4.986 4.350 -0.005 0.000 0.300 168 T C -1.141 173.627 174.700 0.114 0.000 1.283 168 T CA -0.660 61.359 62.100 -0.135 0.000 1.005 168 T CB 0.809 69.627 68.868 -0.084 0.000 1.420 168 T HN 0.469 nan 8.240 nan 0.000 0.503 169 G N 0.516 109.455 108.800 0.232 0.000 2.416 169 G HA2 0.471 4.428 3.960 -0.005 0.000 0.324 169 G HA3 0.471 4.428 3.960 -0.005 0.000 0.324 169 G C -0.306 174.726 174.900 0.219 0.000 1.194 169 G CA -0.195 45.094 45.100 0.315 0.000 0.922 169 G HN 0.737 nan 8.290 nan 0.000 0.467 170 H N 2.882 122.029 119.070 0.128 0.000 2.550 170 H HA 0.200 4.752 4.556 -0.006 0.000 0.304 170 H C 0.883 176.198 175.328 -0.022 0.000 1.086 170 H CA -0.278 55.787 56.048 0.029 0.000 1.089 170 H CB 0.274 30.072 29.762 0.060 0.000 1.528 170 H HN 0.289 nan 8.280 nan 0.000 0.539 171 V N 1.303 121.287 119.914 0.117 0.000 2.999 171 V HA -0.048 4.069 4.120 -0.005 0.000 0.307 171 V C -0.724 175.257 176.094 -0.189 0.000 1.084 171 V CA 0.306 62.595 62.300 -0.018 0.000 1.155 171 V CB 0.395 32.140 31.823 -0.129 0.000 0.975 171 V HN 0.262 nan 8.190 nan 0.000 0.490 172 Y N 5.522 125.705 120.300 -0.195 0.000 2.350 172 Y HA 0.560 5.107 4.550 -0.005 0.000 0.338 172 Y C -0.155 175.557 175.900 -0.313 0.000 0.961 172 Y CA -0.430 57.572 58.100 -0.165 0.000 1.100 172 Y CB 1.546 39.954 38.460 -0.085 0.000 1.179 172 Y HN 0.557 nan 8.280 nan 0.000 0.454 173 F N 2.328 122.377 119.950 0.164 0.000 2.399 173 F HA 0.437 4.961 4.527 -0.006 0.000 0.328 173 F C 0.359 176.216 175.800 0.095 0.000 1.084 173 F CA -0.557 57.537 58.000 0.156 0.000 1.053 173 F CB 1.203 40.340 39.000 0.229 0.000 1.209 173 F HN 0.434 nan 8.300 nan 0.000 0.502 174 N N 2.755 121.649 118.700 0.322 0.000 2.969 174 N HA 0.121 4.858 4.740 -0.005 0.000 0.230 174 N C -0.193 175.506 175.510 0.315 0.000 1.397 174 N CA -0.083 53.111 53.050 0.241 0.000 0.762 174 N CB 0.428 38.946 38.487 0.051 0.000 1.495 174 N HN 0.619 nan 8.380 nan 0.000 0.583 175 L N 0.738 122.273 121.223 0.520 0.000 2.549 175 L HA -0.013 4.324 4.340 -0.005 0.000 0.230 175 L C 1.529 178.453 176.870 0.089 0.000 1.162 175 L CA 0.470 55.403 54.840 0.155 0.000 0.834 175 L CB -0.219 41.750 42.059 -0.151 0.000 0.947 175 L HN 0.365 nan 8.230 nan 0.000 0.452 176 N N 0.927 119.751 118.700 0.207 0.000 2.396 176 N HA -0.076 4.661 4.740 -0.005 0.000 0.180 176 N C 1.633 177.211 175.510 0.113 0.000 1.028 176 N CA 1.173 54.310 53.050 0.145 0.000 0.893 176 N CB 0.146 38.735 38.487 0.170 0.000 0.967 176 N HN 0.454 nan 8.380 nan 0.000 0.440 177 G N 0.865 109.743 108.800 0.131 0.000 2.155 177 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.257 177 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.257 177 G C -0.357 174.647 174.900 0.173 0.000 0.983 177 G CA 0.482 45.679 45.100 0.162 0.000 0.676 177 G HN 0.458 nan 8.290 nan 0.000 0.528 178 D N -0.881 119.588 120.400 0.114 0.000 2.763 178 D HA 0.623 5.260 4.640 -0.005 0.000 0.235 178 D C 1.046 177.366 176.300 0.034 0.000 1.334 178 D CA 0.302 54.357 54.000 0.092 0.000 0.950 178 D CB 0.996 41.852 40.800 0.093 0.000 1.433 178 D HN 0.400 nan 8.370 nan 0.000 0.580 179 A N 2.492 125.304 122.820 -0.014 0.000 2.125 179 A HA -0.114 4.203 4.320 -0.005 0.000 0.219 179 A C 1.784 179.352 177.584 -0.026 0.000 1.156 179 A CA 1.751 53.732 52.037 -0.094 0.000 0.671 179 A CB -0.260 18.639 19.000 -0.168 0.000 0.794 179 A HN 0.525 nan 8.150 nan 0.000 0.459 180 S N -0.675 115.038 115.700 0.022 0.000 2.603 180 S HA 0.094 4.561 4.470 -0.005 0.000 0.220 180 S C 0.251 174.871 174.600 0.033 0.000 0.967 180 S CA -0.127 58.092 58.200 0.032 0.000 0.920 180 S CB -0.107 63.120 63.200 0.045 0.000 0.773 180 S HN 0.587 nan 8.310 nan 0.000 0.529 181 E N 2.225 122.446 120.200 0.035 0.000 2.133 181 E HA 0.368 4.715 4.350 -0.005 0.000 0.274 181 E C -0.677 175.942 176.600 0.032 0.000 0.930 181 E CA -0.443 55.987 56.400 0.051 0.000 0.770 181 E CB 1.692 31.439 29.700 0.079 0.000 1.104 181 E HN 0.329 nan 8.360 nan 0.000 0.403 182 S N 1.646 117.364 115.700 0.029 0.000 2.572 182 S HA 0.005 4.471 4.470 -0.005 0.000 0.279 182 S C 1.092 175.694 174.600 0.004 0.000 1.341 182 S CA -0.640 57.561 58.200 0.001 0.000 1.043 182 S CB 0.927 64.135 63.200 0.013 0.000 0.887 182 S HN 0.449 nan 8.310 nan 0.000 0.516 183 V N 2.103 121.972 119.914 -0.075 0.000 3.630 183 V HA 0.141 4.257 4.120 -0.005 0.000 0.273 183 V C 1.715 177.776 176.094 -0.056 0.000 1.248 183 V CA 1.087 63.198 62.300 -0.315 0.000 1.170 183 V CB -1.572 29.877 31.823 -0.623 0.000 0.899 183 V HN 0.987 nan 8.190 nan 0.000 0.457 184 E N 2.753 123.043 120.200 0.151 0.000 2.333 184 E HA -0.251 4.096 4.350 -0.005 0.000 0.198 184 E C 1.549 178.021 176.600 -0.212 0.000 1.007 184 E CA 1.475 57.965 56.400 0.150 0.000 0.845 184 E CB -0.530 29.345 29.700 0.292 0.000 0.766 184 E HN 0.772 nan 8.360 nan 0.000 0.507 185 N N 0.420 118.990 118.700 -0.216 0.000 2.336 185 N HA -0.039 4.698 4.740 -0.005 0.000 0.189 185 N C -0.500 175.064 175.510 0.090 0.000 1.113 185 N CA 0.034 52.828 53.050 -0.428 0.000 0.858 185 N CB -0.164 38.221 38.487 -0.169 0.000 0.970 185 N HN 0.146 nan 8.380 nan 0.000 0.471 186 H N -0.094 118.938 119.070 -0.063 0.000 2.482 186 H HA 0.646 5.198 4.556 -0.005 0.000 0.344 186 H C 0.523 175.851 175.328 0.001 0.000 1.151 186 H CA -0.471 55.569 56.048 -0.012 0.000 1.300 186 H CB 1.173 30.901 29.762 -0.058 0.000 1.494 186 H HN 0.209 nan 8.280 nan 0.000 0.542 187 G N 0.930 109.785 108.800 0.090 0.000 2.348 187 G HA2 0.461 4.418 3.960 -0.005 0.000 0.312 187 G HA3 0.461 4.418 3.960 -0.005 0.000 0.312 187 G C -1.217 173.663 174.900 -0.033 0.000 1.126 187 G CA -0.374 44.781 45.100 0.091 0.000 0.865 187 G HN 0.459 nan 8.290 nan 0.000 0.474 188 L N 1.879 123.079 121.223 -0.039 0.000 2.385 188 L HA 0.815 5.151 4.340 -0.005 0.000 0.273 188 L C -0.094 176.755 176.870 -0.035 0.000 0.990 188 L CA -1.028 53.715 54.840 -0.161 0.000 0.821 188 L CB 1.938 43.679 42.059 -0.530 0.000 1.279 188 L HN 0.733 nan 8.230 nan 0.000 0.412 189 R N 4.383 124.834 120.500 -0.081 0.000 2.480 189 R HA 0.831 5.168 4.340 -0.005 0.000 0.306 189 R C -1.979 174.264 176.300 -0.096 0.000 0.958 189 R CA -0.832 55.248 56.100 -0.035 0.000 0.861 189 R CB 1.705 31.982 30.300 -0.038 0.000 1.171 189 R HN 0.585 nan 8.270 nan 0.000 0.445 190 L N 2.729 123.926 121.223 -0.042 0.000 2.516 190 L HA 0.575 4.912 4.340 -0.005 0.000 0.267 190 L C -0.883 175.973 176.870 -0.024 0.000 0.957 190 L CA -0.304 54.488 54.840 -0.081 0.000 0.860 190 L CB 2.323 44.296 42.059 -0.143 0.000 1.265 190 L HN 0.933 nan 8.230 nan 0.000 0.403 191 A N 4.504 127.300 122.820 -0.040 0.000 3.074 191 A HA 0.747 5.064 4.320 -0.005 0.000 0.251 191 A C 0.235 177.837 177.584 0.031 0.000 1.695 191 A CA 0.472 52.502 52.037 -0.011 0.000 1.343 191 A CB -1.017 17.962 19.000 -0.036 0.000 1.078 191 A HN 1.060 nan 8.150 nan 0.000 0.644 192 A N -0.473 122.389 122.820 0.071 0.000 2.427 192 A HA 0.636 4.953 4.320 -0.005 0.000 0.298 192 A C 0.573 178.242 177.584 0.140 0.000 1.036 192 A CA -0.237 51.880 52.037 0.133 0.000 0.701 192 A CB 1.030 20.174 19.000 0.240 0.000 1.250 192 A HN 0.329 nan 8.150 nan 0.000 0.412 193 S N 0.719 116.486 115.700 0.111 0.000 2.511 193 S HA 0.202 4.669 4.470 -0.005 0.000 0.214 193 S C 0.732 175.390 174.600 0.095 0.000 0.997 193 S CA 0.315 58.564 58.200 0.082 0.000 0.908 193 S CB 0.090 63.320 63.200 0.051 0.000 0.803 193 S HN 0.716 nan 8.310 nan 0.000 0.504 194 R N 0.114 120.695 120.500 0.136 0.000 2.836 194 R HA 0.668 5.005 4.340 -0.005 0.000 0.269 194 R C -1.149 175.268 176.300 0.196 0.000 1.010 194 R CA -0.810 55.377 56.100 0.145 0.000 0.930 194 R CB 1.806 32.167 30.300 0.102 0.000 1.218 194 R HN 0.310 nan 8.270 nan 0.000 0.473 195 F N -1.617 118.247 119.950 -0.143 0.000 2.650 195 F HA 0.758 5.282 4.527 -0.005 0.000 0.320 195 F C -1.407 174.273 175.800 -0.201 0.000 1.091 195 F CA -1.375 56.429 58.000 -0.326 0.000 0.962 195 F CB 1.482 40.011 39.000 -0.786 0.000 1.363 195 F HN 0.115 nan 8.300 nan 0.000 0.482 196 V N 2.957 122.505 119.914 -0.610 0.000 2.334 196 V HA 0.391 4.508 4.120 -0.005 0.000 0.281 196 V C -2.321 173.319 176.094 -0.757 0.000 1.016 196 V CA -1.837 60.139 62.300 -0.540 0.000 0.832 196 V CB 0.829 32.496 31.823 -0.259 0.000 0.999 196 V HN 0.519 nan 8.190 nan 0.000 0.439 197 P HA 0.348 nan 4.420 nan 0.000 0.274 197 P C -0.652 176.525 177.300 -0.205 0.000 1.231 197 P CA -0.244 62.562 63.100 -0.489 0.000 0.790 197 P CB 1.048 32.563 31.700 -0.309 0.000 0.951 198 L N 2.225 123.395 121.223 -0.088 0.000 2.343 198 L HA 0.335 4.672 4.340 -0.005 0.000 0.275 198 L C 2.065 178.910 176.870 -0.041 0.000 1.056 198 L CA -0.591 54.200 54.840 -0.082 0.000 0.804 198 L CB 0.920 42.917 42.059 -0.105 0.000 1.203 198 L HN 0.436 nan 8.230 nan 0.000 0.440 199 K N 0.636 121.010 120.400 -0.043 0.000 2.025 199 K HA -0.119 4.198 4.320 -0.005 0.000 0.207 199 K C -0.080 176.517 176.600 -0.005 0.000 1.049 199 K CA 1.811 58.084 56.287 -0.023 0.000 0.933 199 K CB 0.291 32.776 32.500 -0.025 0.000 0.714 199 K HN 0.911 nan 8.250 nan 0.000 0.438 200 D N -3.042 117.355 120.400 -0.005 0.000 3.145 200 D HA -0.146 4.491 4.640 -0.005 0.000 0.345 200 D C 0.247 176.551 176.300 0.006 0.000 1.391 200 D CA -0.615 53.390 54.000 0.009 0.000 0.930 200 D CB -0.148 40.657 40.800 0.008 0.000 1.451 200 D HN -0.001 nan 8.370 nan 0.000 0.555 201 Q N 0.007 119.816 119.800 0.015 0.000 2.364 201 Q HA -0.133 4.204 4.340 -0.005 0.000 0.209 201 Q C 1.003 177.005 176.000 0.004 0.000 0.977 201 Q CA 2.232 58.045 55.803 0.018 0.000 0.885 201 Q CB -0.630 28.125 28.738 0.028 0.000 0.941 201 Q HN 0.637 nan 8.270 nan 0.000 0.464 202 T N -2.573 111.979 114.554 -0.004 0.000 3.118 202 T HA 0.030 4.377 4.350 -0.005 0.000 0.260 202 T C 0.202 174.883 174.700 -0.031 0.000 1.139 202 T CA 0.717 62.810 62.100 -0.011 0.000 1.085 202 T CB -0.140 68.723 68.868 -0.009 0.000 0.934 202 T HN 0.589 nan 8.240 nan 0.000 0.518 203 E N 0.374 120.549 120.200 -0.041 0.000 3.286 203 E HA -0.180 4.167 4.350 -0.005 0.000 0.292 203 E C 0.213 176.762 176.600 -0.086 0.000 0.928 203 E CA 0.592 56.946 56.400 -0.076 0.000 0.982 203 E CB -2.171 27.469 29.700 -0.101 0.000 1.500 203 E HN 0.918 nan 8.360 nan 0.000 0.441 204 I N -2.066 118.466 120.570 -0.062 0.000 2.764 204 I HA 0.348 4.515 4.170 -0.005 0.000 0.294 204 I C 1.193 177.267 176.117 -0.071 0.000 1.045 204 I CA -1.213 60.050 61.300 -0.061 0.000 1.340 204 I CB 0.660 38.634 38.000 -0.042 0.000 1.436 204 I HN -0.118 nan 8.210 nan 0.000 0.567 205 V N 2.291 122.160 119.914 -0.075 0.000 2.843 205 V HA 0.185 4.302 4.120 -0.005 0.000 0.305 205 V C 1.436 177.488 176.094 -0.070 0.000 1.065 205 V CA -0.149 62.099 62.300 -0.086 0.000 1.116 205 V CB 0.803 32.572 31.823 -0.090 0.000 0.968 205 V HN 1.003 nan 8.190 nan 0.000 0.487 206 R N 2.709 123.161 120.500 -0.081 0.000 2.075 206 R HA 0.175 4.512 4.340 -0.005 0.000 0.232 206 R C 1.662 177.932 176.300 -0.050 0.000 1.126 206 R CA 1.791 57.855 56.100 -0.060 0.000 0.963 206 R CB -0.297 29.964 30.300 -0.065 0.000 0.858 206 R HN 1.359 nan 8.270 nan 0.000 0.435 207 G N -0.135 108.630 108.800 -0.059 0.000 2.485 207 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.181 207 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.181 207 G C -0.731 174.142 174.900 -0.044 0.000 0.999 207 G CA 0.066 45.139 45.100 -0.045 0.000 0.721 207 G HN 0.527 nan 8.290 nan 0.000 0.486 208 D N 0.186 120.552 120.400 -0.057 0.000 2.414 208 D HA 0.683 5.320 4.640 -0.005 0.000 0.241 208 D C -0.251 176.006 176.300 -0.071 0.000 1.008 208 D CA -0.941 53.030 54.000 -0.048 0.000 1.001 208 D CB 1.729 42.510 40.800 -0.032 0.000 1.277 208 D HN 0.234 nan 8.370 nan 0.000 0.538 209 I N 0.183 120.728 120.570 -0.042 0.000 2.433 209 I HA 0.358 4.525 4.170 -0.005 0.000 0.292 209 I C -0.601 175.522 176.117 0.010 0.000 1.001 209 I CA -1.067 60.212 61.300 -0.035 0.000 1.119 209 I CB 2.098 40.089 38.000 -0.015 0.000 1.289 209 I HN 0.078 nan 8.210 nan 0.000 0.438 210 V N 4.650 124.600 119.914 0.059 0.000 2.604 210 V HA 0.258 4.374 4.120 -0.005 0.000 0.305 210 V C -0.261 175.934 176.094 0.168 0.000 1.043 210 V CA -0.760 61.617 62.300 0.127 0.000 0.888 210 V CB 2.183 34.128 31.823 0.203 0.000 0.995 210 V HN 0.707 nan 8.190 nan 0.000 0.429 211 D N 4.035 124.491 120.400 0.093 0.000 2.383 211 D HA 0.183 4.820 4.640 -0.005 0.000 0.252 211 D C 0.707 177.020 176.300 0.021 0.000 1.166 211 D CA -0.128 53.906 54.000 0.058 0.000 0.879 211 D CB 1.301 42.120 40.800 0.031 0.000 1.164 211 D HN 0.662 nan 8.370 nan 0.000 0.462 212 I N 0.112 120.671 120.570 -0.018 0.000 3.974 212 I HA 0.211 4.378 4.170 -0.005 0.000 0.334 212 I C 0.325 176.388 176.117 -0.091 0.000 1.437 212 I CA -0.741 60.492 61.300 -0.111 0.000 1.113 212 I CB 0.157 38.014 38.000 -0.239 0.000 1.063 212 I HN -0.060 nan 8.210 nan 0.000 0.400 213 K N 3.384 123.755 120.400 -0.049 0.000 2.511 213 K HA -0.005 4.312 4.320 -0.005 0.000 0.280 213 K C 0.108 176.665 176.600 -0.072 0.000 1.008 213 K CA 0.345 56.601 56.287 -0.052 0.000 1.050 213 K CB 0.048 32.530 32.500 -0.030 0.000 0.889 213 K HN 0.388 nan 8.250 nan 0.000 0.484 214 N N 0.101 118.746 118.700 -0.092 0.000 2.741 214 N HA -0.163 4.574 4.740 -0.005 0.000 0.251 214 N C -0.013 175.429 175.510 -0.114 0.000 1.112 214 N CA 1.673 54.664 53.050 -0.098 0.000 0.750 214 N CB -1.616 36.830 38.487 -0.068 0.000 1.119 214 N HN 0.851 nan 8.380 nan 0.000 0.561 215 T N -3.930 110.537 114.554 -0.145 0.000 2.919 215 T HA 0.397 4.744 4.350 -0.005 0.000 0.282 215 T C 0.792 175.364 174.700 -0.214 0.000 1.020 215 T CA -0.674 61.334 62.100 -0.153 0.000 0.994 215 T CB 1.664 70.434 68.868 -0.163 0.000 1.180 215 T HN -0.177 nan 8.240 nan 0.000 0.566 216 D N 0.019 120.299 120.400 -0.199 0.000 2.378 216 D HA 0.021 4.658 4.640 -0.005 0.000 0.222 216 D C 1.489 177.581 176.300 -0.347 0.000 0.980 216 D CA 0.620 54.468 54.000 -0.253 0.000 0.907 216 D CB 0.007 40.717 40.800 -0.150 0.000 0.899 216 D HN 0.424 nan 8.370 nan 0.000 0.527 217 L N 0.295 121.353 121.223 -0.275 0.000 2.607 217 L HA 0.089 4.425 4.340 -0.005 0.000 0.228 217 L C 0.608 177.390 176.870 -0.146 0.000 1.123 217 L CA -0.148 54.600 54.840 -0.153 0.000 0.890 217 L CB 0.256 42.196 42.059 -0.198 0.000 1.103 217 L HN -0.238 nan 8.230 nan 0.000 0.468 218 D N 0.112 120.305 120.400 -0.344 0.000 2.365 218 D HA 0.085 4.722 4.640 -0.005 0.000 0.237 218 D C -0.058 175.983 176.300 -0.432 0.000 1.190 218 D CA -0.060 53.787 54.000 -0.254 0.000 0.867 218 D CB 0.513 41.191 40.800 -0.203 0.000 1.050 218 D HN 0.003 nan 8.370 nan 0.000 0.491 219 F N 2.359 122.244 119.950 -0.107 0.000 2.735 219 F HA 0.298 4.822 4.527 -0.006 0.000 0.304 219 F C 1.957 177.700 175.800 -0.095 0.000 1.119 219 F CA -0.517 57.412 58.000 -0.118 0.000 1.280 219 F CB 0.398 39.297 39.000 -0.168 0.000 0.994 219 F HN 0.212 nan 8.300 nan 0.000 0.520 220 R N 0.050 120.574 120.500 0.041 0.000 2.127 220 R HA -0.100 4.237 4.340 -0.005 0.000 0.238 220 R C 0.651 176.956 176.300 0.007 0.000 1.134 220 R CA 1.075 57.186 56.100 0.018 0.000 0.975 220 R CB -0.048 30.252 30.300 -0.000 0.000 0.865 220 R HN 0.333 nan 8.270 nan 0.000 0.447 221 Q N 0.794 120.593 119.800 -0.003 0.000 2.293 221 Q HA 0.103 4.440 4.340 -0.005 0.000 0.261 221 Q C -0.904 175.110 176.000 0.023 0.000 0.960 221 Q CA -0.357 55.443 55.803 -0.004 0.000 0.882 221 Q CB 1.972 30.696 28.738 -0.024 0.000 1.275 221 Q HN 0.128 nan 8.270 nan 0.000 0.445 222 E N 3.490 123.713 120.200 0.039 0.000 2.652 222 E HA -0.096 4.251 4.350 -0.005 0.000 0.255 222 E C -0.875 175.774 176.600 0.082 0.000 0.952 222 E CA 0.773 57.218 56.400 0.076 0.000 0.947 222 E CB 0.429 30.167 29.700 0.064 0.000 0.912 222 E HN 0.410 nan 8.360 nan 0.000 0.489 223 K N 3.194 123.695 120.400 0.168 0.000 2.512 223 K HA 0.313 4.629 4.320 -0.005 0.000 0.263 223 K C -0.699 176.001 176.600 0.168 0.000 0.966 223 K CA -1.123 55.223 56.287 0.099 0.000 0.851 223 K CB 1.201 33.663 32.500 -0.063 0.000 1.395 223 K HN 0.214 nan 8.250 nan 0.000 0.440 224 Q N 1.436 121.266 119.800 0.051 0.000 2.392 224 Q HA 0.090 4.427 4.340 -0.005 0.000 0.262 224 Q C 1.004 177.044 176.000 0.066 0.000 1.003 224 Q CA 0.178 56.014 55.803 0.054 0.000 0.888 224 Q CB 0.929 29.705 28.738 0.063 0.000 1.260 224 Q HN 0.704 nan 8.270 nan 0.000 0.435 225 L N 1.220 122.394 121.223 -0.081 0.000 2.275 225 L HA -0.197 4.140 4.340 -0.005 0.000 0.215 225 L C 2.191 178.778 176.870 -0.472 0.000 1.119 225 L CA 1.102 55.725 54.840 -0.361 0.000 0.790 225 L CB -0.296 41.384 42.059 -0.632 0.000 0.919 225 L HN 0.671 nan 8.230 nan 0.000 0.443 226 S N -0.587 115.040 115.700 -0.121 0.000 2.420 226 S HA -0.227 4.240 4.470 -0.005 0.000 0.237 226 S C 1.514 176.125 174.600 0.018 0.000 1.023 226 S CA 1.695 59.932 58.200 0.062 0.000 0.991 226 S CB -0.770 62.570 63.200 0.233 0.000 0.792 226 S HN 0.522 nan 8.310 nan 0.000 0.488 227 N N 2.548 121.230 118.700 -0.031 0.000 2.120 227 N HA 0.056 4.793 4.740 -0.005 0.000 0.188 227 N C 1.970 177.443 175.510 -0.062 0.000 1.024 227 N CA 1.321 54.340 53.050 -0.052 0.000 0.852 227 N CB -0.502 37.913 38.487 -0.120 0.000 1.003 227 N HN 0.584 nan 8.380 nan 0.000 0.424 228 A N 0.454 123.218 122.820 -0.093 0.000 1.872 228 A HA -0.013 4.304 4.320 -0.005 0.000 0.214 228 A C 1.865 179.455 177.584 0.010 0.000 1.187 228 A CA 0.892 52.886 52.037 -0.072 0.000 0.614 228 A CB -0.916 18.041 19.000 -0.072 0.000 0.826 228 A HN 0.291 nan 8.150 nan 0.000 0.442 229 F N 0.249 120.181 119.950 -0.029 0.000 2.216 229 F HA -0.159 4.364 4.527 -0.006 0.000 0.300 229 F C 1.798 177.625 175.800 0.046 0.000 1.085 229 F CA 0.686 58.650 58.000 -0.059 0.000 1.326 229 F CB -0.099 38.819 39.000 -0.136 0.000 1.027 229 F HN 0.221 nan 8.300 nan 0.000 0.497 230 N N -0.063 118.768 118.700 0.218 0.000 2.398 230 N HA -0.034 4.703 4.740 -0.005 0.000 0.188 230 N C 0.537 176.110 175.510 0.106 0.000 1.122 230 N CA 0.159 53.303 53.050 0.157 0.000 0.866 230 N CB 0.008 38.565 38.487 0.116 0.000 0.970 230 N HN -0.047 nan 8.380 nan 0.000 0.462 231 S N 1.500 117.254 115.700 0.091 0.000 2.572 231 S HA 0.050 4.516 4.470 -0.005 0.000 0.279 231 S C 0.887 175.532 174.600 0.075 0.000 1.341 231 S CA -0.479 57.755 58.200 0.057 0.000 1.043 231 S CB 0.359 63.574 63.200 0.024 0.000 0.887 231 S HN 0.406 nan 8.310 nan 0.000 0.516 232 N N 3.910 122.643 118.700 0.054 0.000 2.238 232 N HA 0.159 4.896 4.740 -0.005 0.000 0.222 232 N C -0.181 175.361 175.510 0.053 0.000 1.133 232 N CA -0.179 52.907 53.050 0.060 0.000 0.854 232 N CB -0.324 38.194 38.487 0.052 0.000 1.041 232 N HN 0.518 nan 8.380 nan 0.000 0.510 233 M N 0.789 120.417 119.600 0.046 0.000 2.249 233 M HA -0.011 4.466 4.480 -0.005 0.000 0.340 233 M C 1.730 178.074 176.300 0.073 0.000 1.166 233 M CA 0.111 55.436 55.300 0.041 0.000 1.115 233 M CB 0.967 33.577 32.600 0.016 0.000 1.606 233 M HN 0.260 nan 8.290 nan 0.000 0.448 234 E N 2.284 122.529 120.200 0.075 0.000 2.086 234 E HA -0.283 4.063 4.350 -0.005 0.000 0.200 234 E C 1.300 177.977 176.600 0.129 0.000 1.012 234 E CA 1.794 58.248 56.400 0.091 0.000 0.812 234 E CB 0.127 29.874 29.700 0.079 0.000 0.743 234 E HN 0.694 nan 8.360 nan 0.000 0.453 235 Q N 0.096 119.989 119.800 0.155 0.000 2.124 235 Q HA -0.112 4.225 4.340 -0.005 0.000 0.202 235 Q C 2.452 178.611 176.000 0.266 0.000 0.977 235 Q CA 1.286 57.227 55.803 0.231 0.000 0.850 235 Q CB -0.233 28.678 28.738 0.287 0.000 0.901 235 Q HN 0.288 nan 8.270 nan 0.000 0.429 236 V N 1.118 121.149 119.914 0.194 0.000 2.427 236 V HA -0.234 3.883 4.120 -0.005 0.000 0.248 236 V C 2.298 178.520 176.094 0.213 0.000 1.051 236 V CA 1.574 64.005 62.300 0.217 0.000 1.048 236 V CB -0.477 31.442 31.823 0.161 0.000 0.666 236 V HN 0.365 nan 8.190 nan 0.000 0.456 237 Q N -0.684 119.216 119.800 0.166 0.000 2.167 237 Q HA -0.172 4.164 4.340 -0.005 0.000 0.202 237 Q C 2.277 178.363 176.000 0.143 0.000 0.970 237 Q CA 1.406 57.295 55.803 0.143 0.000 0.855 237 Q CB -0.238 28.564 28.738 0.107 0.000 0.911 237 Q HN 0.549 nan 8.270 nan 0.000 0.438 238 L N 0.540 121.854 121.223 0.153 0.000 2.042 238 L HA -0.144 4.192 4.340 -0.005 0.000 0.210 238 L C 2.000 178.956 176.870 0.143 0.000 1.076 238 L CA 1.547 56.469 54.840 0.136 0.000 0.749 238 L CB -0.136 42.006 42.059 0.138 0.000 0.893 238 L HN 0.182 nan 8.230 nan 0.000 0.432 239 V N -5.147 114.884 119.914 0.195 0.000 3.578 239 V HA 0.300 4.416 4.120 -0.005 0.000 0.290 239 V C 1.078 177.311 176.094 0.232 0.000 1.376 239 V CA 0.158 62.575 62.300 0.195 0.000 1.083 239 V CB -0.507 31.432 31.823 0.194 0.000 0.911 239 V HN 0.484 nan 8.190 nan 0.000 0.433 240 K N 0.685 121.231 120.400 0.242 0.000 3.125 240 K HA -0.025 4.291 4.320 -0.005 0.000 0.268 240 K C 0.434 177.276 176.600 0.405 0.000 1.078 240 K CA 0.878 57.344 56.287 0.298 0.000 0.775 240 K CB -1.586 31.080 32.500 0.277 0.000 1.253 240 K HN 1.409 nan 8.250 nan 0.000 0.486 241 G N -1.162 107.850 108.800 0.352 0.000 2.366 241 G HA2 0.199 4.155 3.960 -0.005 0.000 0.190 241 G HA3 0.199 4.155 3.960 -0.005 0.000 0.190 241 G C -1.369 173.733 174.900 0.336 0.000 1.299 241 G CA -0.564 44.736 45.100 0.333 0.000 1.056 241 G HN 0.122 nan 8.290 nan 0.000 0.468 242 I N 0.796 121.553 120.570 0.313 0.000 2.530 242 I HA 0.656 4.823 4.170 -0.005 0.000 0.297 242 I C -0.999 175.377 176.117 0.432 0.000 1.011 242 I CA -0.448 61.113 61.300 0.435 0.000 1.107 242 I CB 2.209 40.409 38.000 0.334 0.000 1.285 242 I HN 0.430 nan 8.210 nan 0.000 0.436 243 D N 3.564 124.247 120.400 0.471 0.000 3.602 243 D HA 0.255 4.891 4.640 -0.005 0.000 0.275 243 D C -1.067 175.112 176.300 -0.201 0.000 1.348 243 D CA -0.321 53.798 54.000 0.198 0.000 0.768 243 D CB 0.161 41.035 40.800 0.123 0.000 1.373 243 D HN 0.561 nan 8.370 nan 0.000 0.683 244 H N -0.929 118.267 119.070 0.211 0.000 2.980 244 H HA 0.624 5.176 4.556 -0.005 0.000 0.367 244 H C -2.522 172.853 175.328 0.079 0.000 1.206 244 H CA -1.603 54.488 56.048 0.072 0.000 1.126 244 H CB 2.138 31.938 29.762 0.064 0.000 1.838 244 H HN -0.078 nan 8.280 nan 0.000 0.552 245 P HA 0.231 nan 4.420 nan 0.000 0.294 245 P C -1.131 176.124 177.300 -0.076 0.000 1.294 245 P CA -0.385 62.754 63.100 0.064 0.000 0.827 245 P CB 0.682 32.374 31.700 -0.012 0.000 0.992 246 F N 1.992 122.038 119.950 0.161 0.000 2.444 246 F HA 0.383 4.907 4.527 -0.005 0.000 0.342 246 F C 0.371 176.236 175.800 0.108 0.000 1.121 246 F CA -0.673 57.429 58.000 0.171 0.000 0.997 246 F CB 1.085 40.174 39.000 0.148 0.000 1.130 246 F HN -0.029 nan 8.300 nan 0.000 0.454 247 L N 5.172 126.521 121.223 0.209 0.000 2.281 247 L HA 0.340 4.676 4.340 -0.005 0.000 0.285 247 L C -0.298 176.653 176.870 0.135 0.000 1.074 247 L CA -0.523 54.397 54.840 0.134 0.000 0.817 247 L CB 0.525 42.634 42.059 0.082 0.000 1.168 247 L HN 0.472 nan 8.230 nan 0.000 0.434 248 L N 3.349 124.634 121.223 0.103 0.000 2.416 248 L HA 0.060 4.396 4.340 -0.005 0.000 0.272 248 L C 1.050 177.953 176.870 0.055 0.000 1.161 248 L CA -0.264 54.621 54.840 0.075 0.000 0.845 248 L CB 0.618 42.704 42.059 0.045 0.000 1.119 248 L HN 0.597 nan 8.230 nan 0.000 0.464 249 D N 0.900 121.328 120.400 0.047 0.000 2.123 249 D HA -0.072 4.565 4.640 -0.005 0.000 0.200 249 D C 0.395 176.709 176.300 0.023 0.000 0.976 249 D CA 1.455 55.476 54.000 0.035 0.000 0.831 249 D CB 0.217 41.035 40.800 0.030 0.000 0.974 249 D HN 0.532 nan 8.370 nan 0.000 0.469 250 Q N 0.360 120.170 119.800 0.016 0.000 2.327 250 Q HA 0.422 4.759 4.340 -0.005 0.000 0.270 250 Q C -0.551 175.456 176.000 0.012 0.000 1.022 250 Q CA -0.361 55.450 55.803 0.012 0.000 0.773 250 Q CB 2.558 31.301 28.738 0.008 0.000 1.251 250 Q HN 0.055 nan 8.270 nan 0.000 0.457 251 L N 1.440 122.671 121.223 0.014 0.000 2.439 251 L HA 0.784 5.121 4.340 -0.005 0.000 0.261 251 L C 0.565 177.445 176.870 0.016 0.000 1.153 251 L CA -0.262 54.587 54.840 0.014 0.000 0.808 251 L CB 0.930 42.997 42.059 0.014 0.000 1.126 251 L HN 0.861 nan 8.230 nan 0.000 0.460 252 G N 1.220 110.032 108.800 0.020 0.000 2.521 252 G HA2 -0.041 3.916 3.960 -0.005 0.000 0.589 252 G HA3 -0.041 3.916 3.960 -0.005 0.000 0.589 252 G C -0.522 174.408 174.900 0.050 0.000 1.501 252 G CA -0.741 44.375 45.100 0.027 0.000 0.887 252 G HN 0.491 nan 8.290 nan 0.000 0.654 253 L N 0.900 122.151 121.223 0.047 0.000 2.465 253 L HA 0.153 4.489 4.340 -0.005 0.000 0.224 253 L C 2.359 179.294 176.870 0.109 0.000 1.145 253 L CA 2.477 57.359 54.840 0.070 0.000 0.834 253 L CB -0.159 41.913 42.059 0.022 0.000 0.944 253 L HN 0.726 nan 8.230 nan 0.000 0.451 254 D N -0.963 119.488 120.400 0.086 0.000 2.289 254 D HA -0.140 4.497 4.640 -0.005 0.000 0.207 254 D C 0.908 177.332 176.300 0.207 0.000 0.966 254 D CA 0.167 54.218 54.000 0.085 0.000 0.868 254 D CB 0.028 40.849 40.800 0.035 0.000 0.943 254 D HN 0.295 nan 8.370 nan 0.000 0.514 255 K N 1.273 121.792 120.400 0.198 0.000 2.143 255 K HA 0.079 4.396 4.320 -0.005 0.000 0.272 255 K C -0.266 176.365 176.600 0.050 0.000 1.001 255 K CA -0.526 55.842 56.287 0.136 0.000 0.915 255 K CB 1.388 33.911 32.500 0.038 0.000 1.047 255 K HN -0.181 nan 8.250 nan 0.000 0.458 256 E N 3.780 123.909 120.200 -0.118 0.000 2.029 256 E HA -0.046 4.300 4.350 -0.005 0.000 0.276 256 E C 0.260 176.611 176.600 -0.415 0.000 1.163 256 E CA -0.214 55.814 56.400 -0.619 0.000 0.909 256 E CB 0.671 30.130 29.700 -0.402 0.000 1.046 256 E HN 0.556 nan 8.360 nan 0.000 0.406 257 Q N 2.125 121.653 119.800 -0.453 0.000 2.187 257 Q HA 0.077 4.414 4.340 -0.005 0.000 0.199 257 Q C 0.172 176.009 176.000 -0.273 0.000 0.957 257 Q CA 0.775 56.416 55.803 -0.270 0.000 0.857 257 Q CB 0.520 29.138 28.738 -0.200 0.000 0.929 257 Q HN 0.495 nan 8.270 nan 0.000 0.453 258 A N 0.407 122.990 122.820 -0.396 0.000 2.587 258 A HA 0.722 5.039 4.320 -0.005 0.000 0.293 258 A C -1.188 176.127 177.584 -0.449 0.000 1.087 258 A CA -0.676 51.125 52.037 -0.394 0.000 0.692 258 A CB 1.977 20.684 19.000 -0.487 0.000 1.291 258 A HN 0.084 nan 8.150 nan 0.000 0.407 259 R N 1.091 121.374 120.500 -0.360 0.000 2.533 259 R HA 0.577 4.914 4.340 -0.005 0.000 0.288 259 R C -2.377 173.765 176.300 -0.263 0.000 1.039 259 R CA -0.608 55.308 56.100 -0.306 0.000 0.909 259 R CB 1.459 31.633 30.300 -0.212 0.000 1.195 259 R HN 0.713 nan 8.270 nan 0.000 0.438 260 L N 3.425 124.486 121.223 -0.270 0.000 2.305 260 L HA 0.558 4.894 4.340 -0.005 0.000 0.284 260 L C -1.265 175.489 176.870 -0.194 0.000 1.013 260 L CA 0.189 54.937 54.840 -0.155 0.000 0.819 260 L CB 2.138 44.166 42.059 -0.051 0.000 1.227 260 L HN 0.630 nan 8.230 nan 0.000 0.417 261 T N 5.501 119.901 114.554 -0.257 0.000 2.893 261 T HA 0.705 5.052 4.350 -0.005 0.000 0.291 261 T C -1.519 172.776 174.700 -0.675 0.000 1.028 261 T CA -0.405 61.438 62.100 -0.428 0.000 0.995 261 T CB 1.718 70.302 68.868 -0.473 0.000 1.051 261 T HN 0.492 nan 8.240 nan 0.000 0.470 262 L N 3.219 124.105 121.223 -0.562 0.000 2.528 262 L HA 0.461 4.797 4.340 -0.005 0.000 0.267 262 L C -0.153 176.639 176.870 -0.131 0.000 0.961 262 L CA 0.083 54.670 54.840 -0.421 0.000 0.866 262 L CB 0.731 42.473 42.059 -0.528 0.000 1.248 262 L HN 0.697 nan 8.230 nan 0.000 0.404 263 D N 2.049 122.572 120.400 0.205 0.000 3.771 263 D HA -0.286 4.351 4.640 -0.005 0.000 0.145 263 D C -0.020 176.308 176.300 0.046 0.000 0.892 263 D CA 1.914 56.020 54.000 0.176 0.000 1.080 263 D CB -0.102 40.775 40.800 0.129 0.000 0.498 263 D HN 0.740 nan 8.370 nan 0.000 0.499 264 D N 0.761 121.182 120.400 0.034 0.000 2.328 264 D HA 0.094 4.731 4.640 -0.005 0.000 0.221 264 D C -0.037 176.243 176.300 -0.034 0.000 1.072 264 D CA 0.596 54.602 54.000 0.009 0.000 0.850 264 D CB 0.232 41.058 40.800 0.044 0.000 0.922 264 D HN 0.093 nan 8.370 nan 0.000 0.516 265 T N 0.084 114.592 114.554 -0.077 0.000 2.823 265 T HA 0.481 4.828 4.350 -0.005 0.000 0.279 265 T C -0.046 174.569 174.700 -0.142 0.000 0.998 265 T CA -0.451 61.588 62.100 -0.100 0.000 0.994 265 T CB 2.217 71.013 68.868 -0.119 0.000 0.960 265 T HN -0.270 nan 8.240 nan 0.000 0.448 266 S N 2.268 117.908 115.700 -0.100 0.000 2.548 266 S HA 0.670 5.137 4.470 -0.005 0.000 0.286 266 S C -0.997 173.548 174.600 -0.092 0.000 1.098 266 S CA -0.798 57.336 58.200 -0.110 0.000 0.930 266 S CB 1.068 64.237 63.200 -0.052 0.000 1.070 266 S HN 0.486 nan 8.310 nan 0.000 0.480 267 I N 2.370 122.849 120.570 -0.152 0.000 2.406 267 I HA 0.445 4.612 4.170 -0.005 0.000 0.290 267 I C -0.099 175.926 176.117 -0.153 0.000 0.999 267 I CA -0.433 60.778 61.300 -0.149 0.000 1.124 267 I CB 1.515 39.294 38.000 -0.368 0.000 1.289 267 I HN 0.480 nan 8.210 nan 0.000 0.441 268 S N 4.989 120.684 115.700 -0.007 0.000 2.549 268 S HA 0.739 5.206 4.470 -0.005 0.000 0.297 268 S C -0.218 174.255 174.600 -0.212 0.000 1.115 268 S CA -0.647 57.470 58.200 -0.139 0.000 1.059 268 S CB 2.543 65.744 63.200 0.002 0.000 1.046 268 S HN 0.315 nan 8.310 nan 0.000 0.506 269 V N 3.203 122.789 119.914 -0.546 0.000 2.495 269 V HA 0.602 4.719 4.120 -0.005 0.000 0.298 269 V C -1.251 174.385 176.094 -0.764 0.000 1.031 269 V CA -0.567 61.403 62.300 -0.549 0.000 0.871 269 V CB 0.771 32.251 31.823 -0.572 0.000 0.988 269 V HN 0.785 nan 8.190 nan 0.000 0.432 270 F N 1.952 121.742 119.950 -0.267 0.000 2.551 270 F HA 0.833 5.356 4.527 -0.006 0.000 0.316 270 F C 0.257 175.936 175.800 -0.200 0.000 1.089 270 F CA -0.485 57.407 58.000 -0.180 0.000 0.915 270 F CB 2.501 41.426 39.000 -0.125 0.000 1.186 270 F HN 0.507 nan 8.300 nan 0.000 0.456 271 T N -0.311 114.273 114.554 0.050 0.000 2.786 271 T HA 0.265 4.611 4.350 -0.005 0.000 0.316 271 T C -0.985 173.728 174.700 0.023 0.000 1.503 271 T CA -0.624 61.478 62.100 0.003 0.000 1.019 271 T CB 1.348 70.189 68.868 -0.044 0.000 1.415 271 T HN 0.707 nan 8.240 nan 0.000 0.496 272 D N 0.844 121.255 120.400 0.018 0.000 2.395 272 D HA 0.168 4.804 4.640 -0.005 0.000 0.213 272 D C 0.321 176.622 176.300 0.003 0.000 1.110 272 D CA -0.074 53.933 54.000 0.012 0.000 0.835 272 D CB 0.323 41.129 40.800 0.009 0.000 0.965 272 D HN 0.265 nan 8.370 nan 0.000 0.505 273 Q N 0.843 120.646 119.800 0.005 0.000 2.256 273 Q HA 0.274 4.611 4.340 -0.005 0.000 0.232 273 Q C -1.632 174.376 176.000 0.014 0.000 0.965 273 Q CA -1.695 54.112 55.803 0.006 0.000 0.908 273 Q CB 1.244 29.985 28.738 0.005 0.000 1.209 273 Q HN 0.042 nan 8.270 nan 0.000 0.489 274 P HA -0.007 nan 4.420 nan 0.000 0.239 274 P C 0.064 177.390 177.300 0.043 0.000 1.188 274 P CA 0.621 63.737 63.100 0.027 0.000 0.794 274 P CB 0.629 32.344 31.700 0.025 0.000 0.937 275 S N -0.799 114.931 115.700 0.049 0.000 2.661 275 S HA 0.681 5.148 4.470 -0.005 0.000 0.285 275 S C -1.108 173.550 174.600 0.096 0.000 1.138 275 S CA -0.843 57.406 58.200 0.082 0.000 0.855 275 S CB 1.414 64.662 63.200 0.079 0.000 1.136 275 S HN -0.128 nan 8.310 nan 0.000 0.484 276 I N 1.867 122.533 120.570 0.160 0.000 2.468 276 I HA 0.361 4.528 4.170 -0.005 0.000 0.285 276 I C -1.079 175.188 176.117 0.250 0.000 1.039 276 I CA -0.960 60.451 61.300 0.185 0.000 1.074 276 I CB 2.122 40.243 38.000 0.202 0.000 1.228 276 I HN 0.453 nan 8.210 nan 0.000 0.436 277 V N 7.430 127.440 119.914 0.161 0.000 2.432 277 V HA 0.351 4.468 4.120 -0.005 0.000 0.271 277 V C 0.207 176.379 176.094 0.130 0.000 1.046 277 V CA -0.081 62.310 62.300 0.151 0.000 0.945 277 V CB 1.255 33.091 31.823 0.022 0.000 0.992 277 V HN 0.459 nan 8.190 nan 0.000 0.471 278 I N 6.075 126.783 120.570 0.230 0.000 2.378 278 I HA 0.451 4.618 4.170 -0.005 0.000 0.291 278 I C -0.878 175.340 176.117 0.169 0.000 0.992 278 I CA -0.374 60.969 61.300 0.071 0.000 1.154 278 I CB 1.498 39.492 38.000 -0.010 0.000 1.315 278 I HN 0.539 nan 8.210 nan 0.000 0.448 279 F N 5.423 125.296 119.950 -0.128 0.000 2.536 279 F HA 0.376 4.900 4.527 -0.005 0.000 0.322 279 F C 0.418 176.180 175.800 -0.064 0.000 1.144 279 F CA -0.954 57.002 58.000 -0.072 0.000 0.924 279 F CB 1.757 40.697 39.000 -0.100 0.000 1.181 279 F HN 0.412 nan 8.300 nan 0.000 0.438 280 T N 3.247 117.501 114.554 -0.501 0.000 3.240 280 T HA 0.515 4.862 4.350 -0.005 0.000 0.248 280 T C 0.633 174.908 174.700 -0.708 0.000 0.929 280 T CA -0.028 61.811 62.100 -0.434 0.000 0.939 280 T CB -0.497 68.335 68.868 -0.060 0.000 1.114 280 T HN 1.666 nan 8.240 nan 0.000 0.558 281 A N 1.717 123.723 122.820 -1.356 0.000 2.312 281 A HA -0.175 4.141 4.320 -0.005 0.000 0.286 281 A C 0.672 177.606 177.584 -1.084 0.000 1.425 281 A CA 0.214 51.516 52.037 -1.224 0.000 0.748 281 A CB -2.220 16.589 19.000 -0.318 0.000 1.126 281 A HN 0.697 nan 8.150 nan 0.000 0.368 282 N N 0.307 118.348 118.700 -1.099 0.000 3.111 282 N HA 0.258 4.995 4.740 -0.005 0.000 0.302 282 N C 0.259 175.704 175.510 -0.109 0.000 1.317 282 N CA 0.193 52.954 53.050 -0.482 0.000 1.151 282 N CB -0.526 37.936 38.487 -0.042 0.000 1.456 282 N HN 0.688 nan 8.380 nan 0.000 0.547 283 F N -0.031 120.040 119.950 0.201 0.000 2.797 283 F HA 0.143 4.666 4.527 -0.006 0.000 0.302 283 F C 2.021 177.903 175.800 0.135 0.000 1.130 283 F CA -0.142 57.977 58.000 0.198 0.000 1.387 283 F CB 0.031 39.105 39.000 0.123 0.000 1.107 283 F HN 0.256 nan 8.300 nan 0.000 0.577 284 G N 1.893 110.862 108.800 0.282 0.000 2.583 284 G HA2 -0.428 3.529 3.960 -0.005 0.000 0.292 284 G HA3 -0.428 3.529 3.960 -0.005 0.000 0.292 284 G C 0.485 175.382 174.900 -0.005 0.000 1.203 284 G CA 0.538 45.542 45.100 -0.160 0.000 0.987 284 G HN 0.410 nan 8.290 nan 0.000 0.554 285 D N 0.568 120.957 120.400 -0.018 0.000 2.328 285 D HA 0.251 4.888 4.640 -0.005 0.000 0.221 285 D C 2.191 178.505 176.300 0.024 0.000 1.072 285 D CA 0.543 54.544 54.000 0.001 0.000 0.850 285 D CB 0.178 40.963 40.800 -0.024 0.000 0.922 285 D HN 0.487 nan 8.370 nan 0.000 0.516 286 L N 2.041 123.297 121.223 0.056 0.000 2.064 286 L HA -0.069 4.268 4.340 -0.005 0.000 0.216 286 L C 1.635 178.497 176.870 -0.014 0.000 1.077 286 L CA 2.173 57.026 54.840 0.021 0.000 0.766 286 L CB -1.147 40.926 42.059 0.023 0.000 0.890 286 L HN 0.416 nan 8.230 nan 0.000 0.435 287 G N 0.011 108.816 108.800 0.009 0.000 2.350 287 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.298 287 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.298 287 G C 0.412 175.295 174.900 -0.028 0.000 1.037 287 G CA 0.510 45.612 45.100 0.003 0.000 1.074 287 G HN 0.562 nan 8.290 nan 0.000 0.511 288 T N 0.656 115.181 114.554 -0.050 0.000 2.902 288 T HA 0.302 4.649 4.350 -0.005 0.000 0.301 288 T C 1.205 175.868 174.700 -0.062 0.000 1.012 288 T CA 0.041 62.077 62.100 -0.106 0.000 1.151 288 T CB 0.827 69.617 68.868 -0.130 0.000 0.946 288 T HN 0.362 nan 8.240 nan 0.000 0.542 289 L N 4.072 125.197 121.223 -0.163 0.000 2.313 289 L HA 0.289 4.626 4.340 -0.005 0.000 0.282 289 L C -0.669 176.085 176.870 -0.194 0.000 1.092 289 L CA -0.315 54.453 54.840 -0.119 0.000 0.831 289 L CB 0.095 42.073 42.059 -0.135 0.000 1.159 289 L HN 0.660 nan 8.230 nan 0.000 0.442 290 Y N 2.827 123.094 120.300 -0.055 0.000 2.328 290 Y HA 0.294 4.841 4.550 -0.006 0.000 0.333 290 Y C 0.215 175.992 175.900 -0.206 0.000 0.958 290 Y CA -0.803 57.180 58.100 -0.194 0.000 1.167 290 Y CB 0.749 38.997 38.460 -0.353 0.000 1.151 290 Y HN 0.503 nan 8.280 nan 0.000 0.470 291 H N 3.051 122.187 119.070 0.110 0.000 2.713 291 H HA -0.200 4.353 4.556 -0.005 0.000 0.311 291 H C 0.319 175.680 175.328 0.054 0.000 1.175 291 H CA 0.943 57.031 56.048 0.066 0.000 1.143 291 H CB -1.325 28.471 29.762 0.058 0.000 1.434 291 H HN 0.902 nan 8.280 nan 0.000 0.418 292 E N -2.626 117.631 120.200 0.094 0.000 3.673 292 E HA -0.201 4.145 4.350 -0.005 0.000 0.309 292 E C 0.020 176.657 176.600 0.061 0.000 0.819 292 E CA 1.025 57.458 56.400 0.055 0.000 1.111 292 E CB -0.611 29.120 29.700 0.052 0.000 1.561 292 E HN 0.509 nan 8.360 nan 0.000 0.450 293 K N 1.186 121.640 120.400 0.089 0.000 2.185 293 K HA 0.368 4.685 4.320 -0.005 0.000 0.269 293 K C 0.389 177.035 176.600 0.077 0.000 0.987 293 K CA -0.538 55.798 56.287 0.082 0.000 0.865 293 K CB 1.531 34.090 32.500 0.099 0.000 1.090 293 K HN -0.045 nan 8.250 nan 0.000 0.450 294 K N 2.447 122.878 120.400 0.052 0.000 2.349 294 K HA -0.003 4.314 4.320 -0.005 0.000 0.288 294 K C 0.194 176.834 176.600 0.067 0.000 1.058 294 K CA -0.003 56.312 56.287 0.045 0.000 0.953 294 K CB 0.663 33.177 32.500 0.025 0.000 0.997 294 K HN 0.477 nan 8.250 nan 0.000 0.477 295 Q N 3.117 122.978 119.800 0.103 0.000 2.311 295 Q HA 0.089 4.425 4.340 -0.005 0.000 0.272 295 Q C -0.284 175.751 176.000 0.058 0.000 1.012 295 Q CA -0.584 55.270 55.803 0.085 0.000 0.891 295 Q CB 0.778 29.602 28.738 0.145 0.000 1.201 295 Q HN 0.425 nan 8.270 nan 0.000 0.391 296 V N 1.323 121.255 119.914 0.029 0.000 3.036 296 V HA 0.256 4.373 4.120 -0.005 0.000 0.308 296 V C -0.003 176.104 176.094 0.022 0.000 1.070 296 V CA -0.884 61.432 62.300 0.028 0.000 1.056 296 V CB 1.012 32.840 31.823 0.009 0.000 1.084 296 V HN 0.898 nan 8.190 nan 0.000 0.471 297 H N 1.722 120.709 119.070 -0.137 0.000 3.034 297 H HA 0.182 4.735 4.556 -0.006 0.000 0.324 297 H C 0.657 175.725 175.328 -0.433 0.000 1.015 297 H CA 1.461 57.321 56.048 -0.313 0.000 1.429 297 H CB -0.613 28.897 29.762 -0.420 0.000 1.429 297 H HN 1.006 nan 8.280 nan 0.000 0.585 298 H N 0.438 119.117 119.070 -0.650 0.000 3.109 298 H HA -0.147 4.405 4.556 -0.006 0.000 0.245 298 H C 1.227 176.340 175.328 -0.358 0.000 1.187 298 H CA 0.297 55.933 56.048 -0.687 0.000 1.136 298 H CB -1.326 27.762 29.762 -1.124 0.000 1.243 298 H HN 0.800 nan 8.280 nan 0.000 0.328 299 G N 0.626 109.336 108.800 -0.150 0.000 3.374 299 G HA2 0.474 4.430 3.960 -0.005 0.000 0.252 299 G HA3 0.474 4.430 3.960 -0.005 0.000 0.252 299 G C 0.606 175.422 174.900 -0.140 0.000 1.326 299 G CA 0.542 45.574 45.100 -0.113 0.000 1.133 299 G HN 0.662 nan 8.290 nan 0.000 0.528 300 G N -0.766 107.963 108.800 -0.119 0.000 2.387 300 G HA2 0.442 4.399 3.960 -0.005 0.000 0.294 300 G HA3 0.442 4.399 3.960 -0.005 0.000 0.294 300 G C -1.907 173.000 174.900 0.013 0.000 1.509 300 G CA -0.734 44.349 45.100 -0.028 0.000 0.806 300 G HN 0.484 nan 8.290 nan 0.000 0.546 301 I N 0.932 121.536 120.570 0.057 0.000 2.644 301 I HA 0.682 4.849 4.170 -0.005 0.000 0.291 301 I C 0.181 176.155 176.117 -0.238 0.000 1.180 301 I CA -0.590 60.623 61.300 -0.143 0.000 1.040 301 I CB 2.350 40.186 38.000 -0.272 0.000 1.255 301 I HN 0.889 nan 8.210 nan 0.000 0.422 302 T N 2.864 117.165 114.554 -0.423 0.000 2.944 302 T HA 0.612 4.958 4.350 -0.005 0.000 0.284 302 T C -0.681 173.659 174.700 -0.599 0.000 1.010 302 T CA -0.355 61.481 62.100 -0.440 0.000 1.025 302 T CB 1.366 69.922 68.868 -0.520 0.000 1.079 302 T HN 0.361 nan 8.240 nan 0.000 0.516 303 F N 0.263 120.278 119.950 0.108 0.000 2.769 303 F HA 0.325 4.849 4.527 -0.006 0.000 0.358 303 F C 0.103 175.990 175.800 0.144 0.000 1.285 303 F CA -0.878 57.216 58.000 0.156 0.000 1.199 303 F CB 0.969 40.147 39.000 0.297 0.000 1.558 303 F HN 0.594 nan 8.300 nan 0.000 0.583 304 E N 1.658 121.929 120.200 0.119 0.000 2.003 304 E HA 0.230 4.576 4.350 -0.005 0.000 0.279 304 E C -0.650 175.999 176.600 0.081 0.000 1.132 304 E CA -0.349 56.082 56.400 0.051 0.000 0.888 304 E CB 0.583 30.215 29.700 -0.113 0.000 1.056 304 E HN 0.363 nan 8.360 nan 0.000 0.399 305 C N 4.333 123.693 119.300 0.101 0.000 2.415 305 C HA 0.299 4.756 4.460 -0.005 0.000 0.369 305 C C 0.319 175.311 174.990 0.003 0.000 1.279 305 C CA -0.313 58.739 59.018 0.056 0.000 1.886 305 C CB -1.137 26.626 27.740 0.037 0.000 2.468 305 C HN 0.836 nan 8.230 nan 0.000 0.553 306 Q N 1.413 121.212 119.800 -0.001 0.000 2.919 306 Q HA 0.525 4.862 4.340 -0.005 0.000 0.323 306 Q C -1.840 174.157 176.000 -0.005 0.000 0.829 306 Q CA -0.861 54.924 55.803 -0.030 0.000 0.803 306 Q CB 0.739 29.438 28.738 -0.065 0.000 1.423 306 Q HN 0.260 nan 8.270 nan 0.000 0.478 307 V N 1.884 121.794 119.914 -0.007 0.000 2.614 307 V HA 0.226 4.343 4.120 -0.005 0.000 0.291 307 V C 0.392 176.482 176.094 -0.006 0.000 1.049 307 V CA 0.124 62.427 62.300 0.006 0.000 1.038 307 V CB 1.323 33.157 31.823 0.018 0.000 0.980 307 V HN 0.734 nan 8.190 nan 0.000 0.481 308 S N 6.876 122.577 115.700 0.001 0.000 2.558 308 S HA 0.128 4.595 4.470 -0.005 0.000 0.288 308 S C -2.102 172.482 174.600 -0.027 0.000 1.318 308 S CA -0.778 57.415 58.200 -0.011 0.000 1.056 308 S CB 0.465 63.658 63.200 -0.011 0.000 0.853 308 S HN 0.623 nan 8.310 nan 0.000 0.505 309 P HA 0.302 nan 4.420 nan 0.000 0.272 309 P C 0.856 178.126 177.300 -0.049 0.000 1.223 309 P CA 0.623 63.693 63.100 -0.050 0.000 0.784 309 P CB 0.298 31.956 31.700 -0.069 0.000 0.923 310 G N 0.949 109.724 108.800 -0.042 0.000 2.179 310 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.220 310 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.220 310 G C 1.156 176.039 174.900 -0.028 0.000 0.990 310 G CA 0.460 45.535 45.100 -0.041 0.000 0.646 310 G HN 0.605 nan 8.290 nan 0.000 0.517 311 S N 0.243 115.932 115.700 -0.019 0.000 2.465 311 S HA -0.045 4.421 4.470 -0.005 0.000 0.241 311 S C 1.687 176.285 174.600 -0.004 0.000 1.000 311 S CA 1.898 60.093 58.200 -0.008 0.000 0.964 311 S CB -0.104 63.097 63.200 0.001 0.000 0.763 311 S HN 0.503 nan 8.310 nan 0.000 0.512 312 E N 1.202 121.398 120.200 -0.006 0.000 2.150 312 E HA -0.061 4.286 4.350 -0.005 0.000 0.193 312 E C 2.162 178.759 176.600 -0.005 0.000 0.985 312 E CA 1.306 57.705 56.400 -0.002 0.000 0.814 312 E CB -0.204 29.494 29.700 -0.003 0.000 0.752 312 E HN 0.588 nan 8.360 nan 0.000 0.466 313 Q N -0.765 119.028 119.800 -0.013 0.000 2.394 313 Q HA 0.286 4.622 4.340 -0.005 0.000 0.218 313 Q C 0.100 176.091 176.000 -0.015 0.000 0.907 313 Q CA 0.497 56.290 55.803 -0.015 0.000 0.919 313 Q CB 0.859 29.584 28.738 -0.023 0.000 1.051 313 Q HN 0.180 nan 8.270 nan 0.000 0.538 314 I N 2.004 122.563 120.570 -0.018 0.000 2.503 314 I HA 0.201 4.368 4.170 -0.005 0.000 0.277 314 I C -1.892 174.220 176.117 -0.010 0.000 1.078 314 I CA -1.813 59.477 61.300 -0.017 0.000 1.184 314 I CB 1.529 39.513 38.000 -0.027 0.000 1.353 314 I HN -0.054 nan 8.210 nan 0.000 0.490 315 P HA -0.216 nan 4.420 nan 0.000 0.218 315 P C 1.287 178.589 177.300 0.004 0.000 1.146 315 P CA 1.295 64.396 63.100 0.002 0.000 0.820 315 P CB 0.277 31.979 31.700 0.004 0.000 0.778 316 E N -0.582 119.618 120.200 0.001 0.000 2.265 316 E HA -0.107 4.240 4.350 -0.005 0.000 0.196 316 E C 1.801 178.404 176.600 0.004 0.000 0.996 316 E CA 0.508 56.910 56.400 0.003 0.000 0.832 316 E CB -0.390 29.310 29.700 0.001 0.000 0.756 316 E HN 0.278 nan 8.360 nan 0.000 0.491 317 L N -0.622 120.601 121.223 0.001 0.000 2.291 317 L HA 0.026 4.363 4.340 -0.005 0.000 0.214 317 L C 1.284 178.159 176.870 0.009 0.000 1.120 317 L CA 0.657 55.498 54.840 0.002 0.000 0.799 317 L CB -0.104 41.951 42.059 -0.007 0.000 0.925 317 L HN 0.156 nan 8.230 nan 0.000 0.446 318 G N -0.847 107.960 108.800 0.012 0.000 2.357 318 G HA2 0.035 3.992 3.960 -0.005 0.000 0.289 318 G HA3 0.035 3.992 3.960 -0.005 0.000 0.289 318 G C -2.166 172.748 174.900 0.023 0.000 1.302 318 G CA -0.669 44.442 45.100 0.019 0.000 0.936 318 G HN -0.055 nan 8.290 nan 0.000 0.513 319 D N -0.435 119.985 120.400 0.033 0.000 2.620 319 D HA 0.556 5.193 4.640 -0.005 0.000 0.252 319 D C 1.053 177.388 176.300 0.059 0.000 1.207 319 D CA -0.464 53.560 54.000 0.041 0.000 0.884 319 D CB 1.133 41.957 40.800 0.039 0.000 1.262 319 D HN 0.836 nan 8.370 nan 0.000 0.552 320 I N 1.035 121.641 120.570 0.060 0.000 3.891 320 I HA 0.289 4.456 4.170 -0.005 0.000 0.331 320 I C 0.452 176.629 176.117 0.101 0.000 1.406 320 I CA -0.593 60.758 61.300 0.085 0.000 1.139 320 I CB 0.035 38.069 38.000 0.056 0.000 1.056 320 I HN 0.185 nan 8.210 nan 0.000 0.399 321 S N 1.776 117.525 115.700 0.083 0.000 2.579 321 S HA 0.481 4.947 4.470 -0.005 0.000 0.275 321 S C -0.581 174.080 174.600 0.100 0.000 1.345 321 S CA -0.506 57.740 58.200 0.078 0.000 1.031 321 S CB 1.806 65.039 63.200 0.054 0.000 0.892 321 S HN 0.387 nan 8.310 nan 0.000 0.529 322 L N 1.830 123.104 121.223 0.084 0.000 2.404 322 L HA 0.519 4.856 4.340 -0.005 0.000 0.272 322 L C -0.602 176.292 176.870 0.040 0.000 0.980 322 L CA -0.362 54.528 54.840 0.084 0.000 0.836 322 L CB 1.669 43.779 42.059 0.085 0.000 1.238 322 L HN 0.776 nan 8.230 nan 0.000 0.408 323 K N 3.401 123.824 120.400 0.039 0.000 2.154 323 K HA 0.623 4.940 4.320 -0.005 0.000 0.264 323 K C -0.041 176.564 176.600 0.008 0.000 1.008 323 K CA -0.370 55.931 56.287 0.022 0.000 0.937 323 K CB 1.139 33.654 32.500 0.025 0.000 1.002 323 K HN 0.787 nan 8.250 nan 0.000 0.469 324 A N 1.073 123.894 122.820 0.003 0.000 2.567 324 A HA 0.280 4.597 4.320 -0.005 0.000 0.240 324 A C 1.281 178.863 177.584 -0.003 0.000 1.053 324 A CA 1.048 53.082 52.037 -0.006 0.000 0.755 324 A CB -0.835 18.163 19.000 -0.003 0.000 0.978 324 A HN 0.954 nan 8.150 nan 0.000 0.507 325 G N 1.219 110.012 108.800 -0.010 0.000 2.245 325 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.264 325 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.264 325 G C 0.262 175.163 174.900 0.001 0.000 0.985 325 G CA 0.741 45.838 45.100 -0.006 0.000 0.625 325 G HN 1.490 nan 8.290 nan 0.000 0.536 326 E N 0.928 121.133 120.200 0.007 0.000 2.313 326 E HA 0.478 4.825 4.350 -0.005 0.000 0.276 326 E C 0.128 176.744 176.600 0.027 0.000 1.031 326 E CA -0.686 55.726 56.400 0.020 0.000 0.857 326 E CB 0.676 30.394 29.700 0.029 0.000 1.040 326 E HN 0.232 nan 8.360 nan 0.000 0.408 327 K N 4.657 125.077 120.400 0.033 0.000 2.276 327 K HA 0.048 4.364 4.320 -0.005 0.000 0.285 327 K C -1.263 175.387 176.600 0.084 0.000 1.062 327 K CA -0.487 55.829 56.287 0.048 0.000 0.918 327 K CB 0.487 33.011 32.500 0.040 0.000 1.055 327 K HN 0.575 nan 8.250 nan 0.000 0.477 328 Y N 3.625 123.912 120.300 -0.021 0.000 2.299 328 Y HA 0.134 4.681 4.550 -0.006 0.000 0.326 328 Y C -0.545 175.385 175.900 0.049 0.000 1.164 328 Y CA 0.271 58.386 58.100 0.026 0.000 1.234 328 Y CB 0.953 39.432 38.460 0.032 0.000 1.219 328 Y HN 0.553 nan 8.280 nan 0.000 0.497 329 Q N 3.735 123.195 119.800 -0.568 0.000 2.340 329 Q HA 0.774 5.111 4.340 -0.005 0.000 0.276 329 Q C -1.843 173.839 176.000 -0.530 0.000 1.048 329 Q CA -1.210 54.395 55.803 -0.328 0.000 0.832 329 Q CB 2.433 31.146 28.738 -0.042 0.000 1.373 329 Q HN 0.829 nan 8.270 nan 0.000 0.409 330 A N 1.090 123.812 122.820 -0.164 0.000 2.574 330 A HA 0.844 5.161 4.320 -0.005 0.000 0.297 330 A C -1.222 176.498 177.584 0.226 0.000 1.062 330 A CA -0.469 51.570 52.037 0.003 0.000 0.686 330 A CB 2.221 21.249 19.000 0.047 0.000 1.285 330 A HN 0.468 nan 8.150 nan 0.000 0.403 331 T N 1.583 116.252 114.554 0.192 0.000 2.921 331 T HA 0.716 5.062 4.350 -0.005 0.000 0.297 331 T C -0.789 173.966 174.700 0.092 0.000 1.013 331 T CA -0.234 61.984 62.100 0.198 0.000 0.990 331 T CB 1.762 70.730 68.868 0.166 0.000 1.023 331 T HN 0.689 nan 8.240 nan 0.000 0.447 332 T N 3.290 117.867 114.554 0.038 0.000 2.886 332 T HA 0.714 5.061 4.350 -0.005 0.000 0.292 332 T C -0.790 173.766 174.700 -0.240 0.000 1.012 332 T CA -0.483 61.556 62.100 -0.101 0.000 0.982 332 T CB 0.922 69.747 68.868 -0.071 0.000 1.018 332 T HN 0.442 nan 8.240 nan 0.000 0.451 333 I N 2.465 122.858 120.570 -0.294 0.000 2.582 333 I HA 0.459 4.626 4.170 -0.005 0.000 0.292 333 I C -1.486 174.460 176.117 -0.285 0.000 1.066 333 I CA -0.968 60.200 61.300 -0.220 0.000 1.053 333 I CB 2.191 40.173 38.000 -0.031 0.000 1.241 333 I HN 0.619 nan 8.210 nan 0.000 0.421 334 Y N 3.729 124.084 120.300 0.091 0.000 2.326 334 Y HA 0.491 5.038 4.550 -0.006 0.000 0.331 334 Y C 0.144 176.324 175.900 0.467 0.000 0.962 334 Y CA -0.668 57.600 58.100 0.280 0.000 1.167 334 Y CB 2.089 40.806 38.460 0.429 0.000 1.148 334 Y HN 0.511 nan 8.280 nan 0.000 0.463 335 S N 3.474 119.491 115.700 0.529 0.000 2.536 335 S HA 0.752 5.219 4.470 -0.005 0.000 0.298 335 S C -1.376 173.353 174.600 0.216 0.000 1.083 335 S CA -0.848 57.599 58.200 0.412 0.000 0.995 335 S CB 1.991 65.342 63.200 0.251 0.000 1.058 335 S HN 0.559 nan 8.310 nan 0.000 0.488 336 L N 2.810 124.082 121.223 0.082 0.000 2.309 336 L HA 0.684 5.021 4.340 -0.005 0.000 0.282 336 L C -0.956 175.628 176.870 -0.478 0.000 1.036 336 L CA 0.148 54.909 54.840 -0.132 0.000 0.806 336 L CB 0.886 42.903 42.059 -0.071 0.000 1.220 336 L HN 0.877 nan 8.230 nan 0.000 0.429 337 H N 2.207 121.292 119.070 0.025 0.000 2.980 337 H HA 0.558 5.111 4.556 -0.006 0.000 0.367 337 H C -1.034 174.276 175.328 -0.030 0.000 1.206 337 H CA -0.726 55.327 56.048 0.008 0.000 1.126 337 H CB 2.288 32.052 29.762 0.003 0.000 1.838 337 H HN 0.555 nan 8.280 nan 0.000 0.552 338 T N 1.756 116.388 114.554 0.130 0.000 2.876 338 T HA 0.225 4.572 4.350 -0.005 0.000 0.289 338 T C -0.168 174.551 174.700 0.032 0.000 1.014 338 T CA -0.960 61.168 62.100 0.047 0.000 0.986 338 T CB 1.136 70.023 68.868 0.032 0.000 1.021 338 T HN 0.554 nan 8.240 nan 0.000 0.458 339 K N 1.467 121.866 120.400 -0.002 0.000 3.071 339 K HA -0.162 4.154 4.320 -0.005 0.000 0.265 339 K C 0.603 177.153 176.600 -0.083 0.000 1.060 339 K CA -0.064 56.205 56.287 -0.030 0.000 0.767 339 K CB -1.350 31.152 32.500 0.003 0.000 1.241 339 K HN 0.309 nan 8.250 nan 0.000 0.486 340 L N 0.842 122.011 121.223 -0.089 0.000 2.217 340 L HA -0.072 4.265 4.340 -0.005 0.000 0.211 340 L C 1.127 177.878 176.870 -0.199 0.000 1.107 340 L CA 1.837 56.597 54.840 -0.134 0.000 0.783 340 L CB -0.084 41.903 42.059 -0.121 0.000 0.919 340 L HN 0.474 nan 8.230 nan 0.000 0.442 341 E N -3.204 116.852 120.200 -0.240 0.000 2.449 341 E HA 0.243 4.590 4.350 -0.005 0.000 0.278 341 E C -1.173 175.181 176.600 -0.410 0.000 1.059 341 E CA -0.878 55.308 56.400 -0.357 0.000 0.854 341 E CB 0.566 30.164 29.700 -0.170 0.000 1.465 341 E HN -0.002 nan 8.360 nan 0.000 0.462 342 H N 0.930 119.962 119.070 -0.062 0.000 2.594 342 H HA 0.284 4.836 4.556 -0.005 0.000 0.304 342 H C -0.776 174.370 175.328 -0.303 0.000 1.068 342 H CA -0.237 55.689 56.048 -0.202 0.000 1.308 342 H CB 0.662 30.381 29.762 -0.070 0.000 1.409 342 H HN 0.427 nan 8.280 nan 0.000 0.460 343 H N 4.617 123.317 119.070 -0.617 0.000 2.917 343 H HA 0.151 4.704 4.556 -0.005 0.000 0.279 343 H C -1.151 173.852 175.328 -0.541 0.000 1.211 343 H CA -0.533 55.293 56.048 -0.371 0.000 1.534 343 H CB 0.177 29.873 29.762 -0.110 0.000 1.581 343 H HN 0.673 nan 8.280 nan 0.000 0.510 344 H N 5.487 124.272 119.070 -0.475 0.000 2.791 344 H HA 0.294 4.847 4.556 -0.005 0.000 0.272 344 H C -0.107 174.806 175.328 -0.692 0.000 1.188 344 H CA -0.439 55.373 56.048 -0.393 0.000 1.436 344 H CB 0.423 30.064 29.762 -0.202 0.000 1.467 344 H HN 0.666 nan 8.280 nan 0.000 0.500 345 H N 1.317 120.363 119.070 -0.040 0.000 2.927 345 H HA 0.359 4.912 4.556 -0.005 0.000 0.316 345 H C -0.112 175.295 175.328 0.131 0.000 1.403 345 H CA -0.658 55.376 56.048 -0.024 0.000 1.288 345 H CB 2.447 32.152 29.762 -0.095 0.000 1.944 345 H HN 0.729 nan 8.280 nan 0.000 0.629 346 H N -1.430 117.745 119.070 0.175 0.000 2.974 346 H HA 0.464 5.017 4.556 -0.005 0.000 0.366 346 H C -1.229 174.079 175.328 -0.032 0.000 1.155 346 H CA -0.651 55.474 56.048 0.128 0.000 1.186 346 H CB 1.449 31.248 29.762 0.062 0.000 1.799 346 H HN 0.449 nan 8.280 nan 0.000 0.541 347 H N 0.000 119.191 119.070 0.202 0.000 2.539 347 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 347 H CA 0.000 56.132 56.048 0.139 0.000 1.023 347 H CB 0.000 29.834 29.762 0.120 0.000 1.292 347 H HN 0.000 nan 8.280 nan 0.000 0.496